From 1d2f13e4de27e1129d3d1f381dc0e32249caa927 Mon Sep 17 00:00:00 2001 From: Shuming Liu Date: Sun, 9 Jul 2023 14:43:13 -0400 Subject: [PATCH] Update .gitignore and tutorials --- .gitignore | 2 + tutorials/HPS-protein-condensate/DDX4.ipynb | 62 +- .../DDX4_condensate.ipynb | 68 +- .../HP1alpha_dimer_and_dsDNA.ipynb | 192 +- .../condensate_analysis.ipynb | 67 +- .../hp1alpha_condensate.ipynb | 2676 ++++++++++++++++- .../hp1alpha_dimer.ipynb | 128 +- tutorials/MOFF-protein-with-stride/.gitignore | 3 + tutorials/MOFF-protein-with-stride/IBB.pdb | 774 +++++ .../MOFF-protein-with-stride/IBB_stride.dat | 123 + .../MOFF_stride.ipynb | 236 ++ tutorials/MOFF-protein-with-stride/README.md | 5 + tutorials/MRG-dsDNA/MRG_dsDNA.pdb | 800 ++--- tutorials/MRG-dsDNA/dsDNA.ipynb | 70 +- tutorials/README.md | 3 + 15 files changed, 4663 insertions(+), 546 deletions(-) create mode 100644 tutorials/MOFF-protein-with-stride/.gitignore create mode 100644 tutorials/MOFF-protein-with-stride/IBB.pdb create mode 100644 tutorials/MOFF-protein-with-stride/IBB_stride.dat create mode 100644 tutorials/MOFF-protein-with-stride/MOFF_stride.ipynb create mode 100644 tutorials/MOFF-protein-with-stride/README.md diff --git a/.gitignore b/.gitignore index 02a0eb7..32593fa 100644 --- a/.gitignore +++ b/.gitignore @@ -15,3 +15,5 @@ examples/minimal-example/ dist/ openabc.egg-info/ +.ipynb_checkpoints/ + diff --git a/tutorials/HPS-protein-condensate/DDX4.ipynb b/tutorials/HPS-protein-condensate/DDX4.ipynb index cdad1ac..9c3e7d3 100644 --- a/tutorials/HPS-protein-condensate/DDX4.ipynb +++ b/tutorials/HPS-protein-condensate/DDX4.ipynb @@ -1,7 +1,6 @@ { "cells": [ { - "attachments": {}, "cell_type": "markdown", "metadata": {}, "source": [ @@ -12,7 +11,20 @@ "cell_type": "code", "execution_count": 1, "metadata": {}, - "outputs": [], + "outputs": [ + { + "data": { + "application/vnd.jupyter.widget-view+json": { + "model_id": "b7a111b53ee34e5a8773645803b6b9e4", + "version_major": 2, + "version_minor": 0 + }, + "text/plain": [] + }, + "metadata": {}, + "output_type": "display_data" + } + ], "source": [ "# load packages\n", "import numpy as np\n", @@ -26,6 +38,11 @@ " import simtk.openmm as mm\n", " import simtk.openmm.app as app\n", " import simtk.unit as unit\n", + "import mdtraj\n", + "try:\n", + " import nglview\n", + "except ImportError:\n", + " print('Please install nglview to visualize molecules in the jupyter notebooks.')\n", "\n", "sys.path.append('../../')\n", "from openabc.forcefields.parsers import HPSParser\n", @@ -37,7 +54,6 @@ ] }, { - "attachments": {}, "cell_type": "markdown", "metadata": {}, "source": [ @@ -68,7 +84,6 @@ ] }, { - "attachments": {}, "cell_type": "markdown", "metadata": {}, "source": [ @@ -93,11 +108,11 @@ "Set water dielectric as 80.0.\n", "Use platform: CPU\n", "#\"Step\",\"Time (ps)\",\"Potential Energy (kJ/mole)\",\"Kinetic Energy (kJ/mole)\",\"Total Energy (kJ/mole)\",\"Temperature (K)\",\"Speed (ns/day)\"\n", - "100,1.0000000000000007,447.53549761014756,779.044497497912,1226.5799951080594,265.8085571550383,0\n", - "200,2.0000000000000013,486.8404272736629,926.2961924995544,1413.1366197732173,316.05056606817516,138\n", - "300,2.99999999999998,501.57864499170245,993.0885992430132,1494.6672442347156,338.8400130412459,129\n", - "400,3.9999999999999587,509.68876815099037,923.0584351486611,1432.7472032996516,314.945849184065,128\n", - "500,4.999999999999938,464.9724526697726,904.4309334315047,1369.4033861012774,308.59017968027825,115\n" + "100,1.0000000000000007,426.4861149069394,864.7997214241839,1291.2858363311234,295.0680826552625,0\n", + "200,2.0000000000000013,494.52917464130536,807.7471804554941,1302.2763550967995,275.60186006384146,453\n", + "300,2.99999999999998,543.3895317584377,819.7461130785344,1363.135644836972,279.69587392078347,457\n", + "400,3.9999999999999587,490.5923645594664,851.3156034074129,1341.9079679668794,290.4673262593729,457\n", + "500,4.999999999999938,594.9643276032544,872.0971948033958,1467.0615224066503,297.55796722031056,460\n" ] } ], @@ -121,13 +136,35 @@ "protein.simulation.context.setVelocitiesToTemperature(temperature)\n", "protein.simulation.step(500)" ] + }, + { + "cell_type": "code", + "execution_count": 4, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Show HP1alpha dimer slab simulation trajectory.\n" + ] + } + ], + "source": [ + "try:\n", + " traj = mdtraj.load_dcd(output_dcd, top=ca_pdb)\n", + " nglview.show_mdtraj(traj)\n", + " print('Show HP1alpha dimer slab simulation trajectory.')\n", + "except NameError:\n", + " print('Please install nglview to visualize molecules in the jupyter notebooks.')" + ] } ], "metadata": { "kernelspec": { - "display_name": "py38", + "display_name": "Python [conda env:.conda-py39]", "language": "python", - "name": "python3" + "name": "conda-env-.conda-py39-py" }, "language_info": { "codemirror_mode": { @@ -141,7 +178,6 @@ "pygments_lexer": "ipython3", "version": "3.9.16" }, - "orig_nbformat": 4, "vscode": { "interpreter": { "hash": "95d07581651f3c45a5651aa035df7e4a83b5587ddccf2e46662da40695cb8d28" @@ -149,5 +185,5 @@ } }, "nbformat": 4, - "nbformat_minor": 2 + "nbformat_minor": 4 } diff --git a/tutorials/HPS-protein-condensate/DDX4_condensate.ipynb b/tutorials/HPS-protein-condensate/DDX4_condensate.ipynb index 9736fe6..d7e2c72 100644 --- a/tutorials/HPS-protein-condensate/DDX4_condensate.ipynb +++ b/tutorials/HPS-protein-condensate/DDX4_condensate.ipynb @@ -1,7 +1,6 @@ { "cells": [ { - "attachments": {}, "cell_type": "markdown", "metadata": {}, "source": [ @@ -10,7 +9,7 @@ }, { "cell_type": "code", - "execution_count": 1, + "execution_count": 6, "metadata": {}, "outputs": [], "source": [ @@ -27,6 +26,11 @@ " import simtk.openmm as mm\n", " import simtk.openmm.app as app\n", " import simtk.unit as unit\n", + "import mdtraj\n", + "try:\n", + " import nglview\n", + "except ImportError:\n", + " print('Please install nglview to visualize molecules in the jupyter notebooks.')\n", "\n", "sys.path.append('../../')\n", "from openabc.forcefields.parsers import HPSParser\n", @@ -39,7 +43,6 @@ ] }, { - "attachments": {}, "cell_type": "markdown", "metadata": {}, "source": [ @@ -48,7 +51,7 @@ }, { "cell_type": "code", - "execution_count": 2, + "execution_count": 7, "metadata": {}, "outputs": [ { @@ -68,7 +71,6 @@ ] }, { - "attachments": {}, "cell_type": "markdown", "metadata": {}, "source": [ @@ -77,18 +79,9 @@ }, { "cell_type": "code", - "execution_count": 3, + "execution_count": 8, "metadata": {}, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "Check contact with FastNS method. \n", - "Successfully inserted 10 molecules.\n" - ] - } - ], + "outputs": [], "source": [ "# insert molecules into the simulation box randomly\n", "n_mol = 10\n", @@ -97,7 +90,6 @@ ] }, { - "attachments": {}, "cell_type": "markdown", "metadata": {}, "source": [ @@ -106,7 +98,7 @@ }, { "cell_type": "code", - "execution_count": 4, + "execution_count": 9, "metadata": {}, "outputs": [ { @@ -122,11 +114,11 @@ "Set water dielectric as 80.0.\n", "Use platform: CPU\n", "#\"Step\",\"Time (ps)\",\"Potential Energy (kJ/mole)\",\"Kinetic Energy (kJ/mole)\",\"Total Energy (kJ/mole)\",\"Temperature (K)\",\"Speed (ns/day)\"\n", - "100,1.0000000000000007,2400.4719434697204,5926.867498388963,8327.339441858683,201.45211588453614,0\n", - "200,2.0000000000000013,2872.814568603486,5477.84798418303,8350.662552786516,186.19010247950905,49.8\n", - "300,2.99999999999998,2863.9280415233243,5521.199733759883,8385.127775283207,187.66361301132497,48.9\n", - "400,3.9999999999999587,2835.6026344951633,5601.691907684705,8437.294542179869,190.39951334209988,48.7\n", - "500,4.999999999999938,2702.3308074140296,5789.900599375048,8492.231406789077,196.79665975699544,47.8\n" + "100,1.0000000000000007,2600.623669551789,5956.331977768012,8556.9556473198,202.45360304718304,0\n", + "200,2.0000000000000013,3081.0428007288133,5521.044159836187,8602.086960565,187.6583251090539,323\n", + "300,2.99999999999998,2912.410144432957,5789.632299945443,8702.0424443784,196.7875403549168,324\n", + "400,3.9999999999999587,2817.8429803771583,5934.708888941865,8752.551869319022,201.7186419573374,323\n", + "500,4.999999999999938,2649.3505835466144,6163.174527363165,8812.525110909779,209.48410765728644,321\n" ] } ], @@ -153,13 +145,36 @@ "protein.simulation.context.setVelocitiesToTemperature(temperature)\n", "protein.simulation.step(500)" ] + }, + { + "cell_type": "code", + "execution_count": 10, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Show DDX4 simulation trajectory.\n" + ] + } + ], + "source": [ + "# view trajectory\n", + "try:\n", + " traj = mdtraj.load_dcd(output_dcd, top='start.pdb')\n", + " nglview.show_mdtraj(traj)\n", + " print('Show DDX4 simulation trajectory.')\n", + "except NameError:\n", + " print('Please install nglview to visualize molecules in the jupyter notebooks.')" + ] } ], "metadata": { "kernelspec": { - "display_name": "py38", + "display_name": "Python [conda env:.conda-py39]", "language": "python", - "name": "python3" + "name": "conda-env-.conda-py39-py" }, "language_info": { "codemirror_mode": { @@ -173,7 +188,6 @@ "pygments_lexer": "ipython3", "version": "3.9.16" }, - "orig_nbformat": 4, "vscode": { "interpreter": { "hash": "95d07581651f3c45a5651aa035df7e4a83b5587ddccf2e46662da40695cb8d28" @@ -181,5 +195,5 @@ } }, "nbformat": 4, - "nbformat_minor": 2 + "nbformat_minor": 4 } diff --git a/tutorials/MOFF-protein-MRG-dsDNA-condensate/HP1alpha_dimer_and_dsDNA.ipynb b/tutorials/MOFF-protein-MRG-dsDNA-condensate/HP1alpha_dimer_and_dsDNA.ipynb index b9a1749..44e0d9a 100644 --- a/tutorials/MOFF-protein-MRG-dsDNA-condensate/HP1alpha_dimer_and_dsDNA.ipynb +++ b/tutorials/MOFF-protein-MRG-dsDNA-condensate/HP1alpha_dimer_and_dsDNA.ipynb @@ -1,7 +1,6 @@ { "cells": [ { - "attachments": {}, "cell_type": "markdown", "metadata": {}, "source": [ @@ -12,7 +11,20 @@ "cell_type": "code", "execution_count": 1, "metadata": {}, - "outputs": [], + "outputs": [ + { + "data": { + "application/vnd.jupyter.widget-view+json": { + "model_id": "5c9ab9e66c1c4205b6a9453105533526", + "version_major": 2, + "version_minor": 0 + }, + "text/plain": [] + }, + "metadata": {}, + "output_type": "display_data" + } + ], "source": [ "import sys\n", "sys.path.append('../..')\n", @@ -23,6 +35,7 @@ "from openabc.forcefields import MOFFMRGModel\n", "from openabc.utils.insert import insert_molecules\n", "import os\n", + "import mdtraj\n", "\n", "try:\n", " import openmm as mm\n", @@ -33,12 +46,16 @@ " import simtk.openmm.app as app\n", " import simtk.unit as unit\n", "\n", + "try:\n", + " import nglview\n", + "except ImportError:\n", + " print('Please install nglview to visualize molecules in the jupyter notebooks.')\n", + "\n", "# set simulation platform\n", "platform_name = 'CPU'" ] }, { - "attachments": {}, "cell_type": "markdown", "metadata": {}, "source": [ @@ -137,7 +154,134 @@ "output_type": "stream", "text": [ "Add protein bonds.\n", - "Add protein angles.\n", + "Warning: angle composed of atom (1, 2, 3) has theta0 equal to 2.271120309829712, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4, 5, 6) has theta0 equal to 2.3717265129089355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7, 8, 9) has theta0 equal to 2.404282569885254, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (9, 10, 11) has theta0 equal to 2.4638004302978516, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (15, 16, 17) has theta0 equal to 2.541534185409546, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (17, 18, 19) has theta0 equal to 2.5139076709747314, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (19, 20, 21) has theta0 equal to 2.2893664836883545, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (22, 23, 24) has theta0 equal to 2.533906936645508, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (25, 26, 27) has theta0 equal to 2.5470705032348633, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (26, 27, 28) has theta0 equal to 2.312490940093994, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (27, 28, 29) has theta0 equal to 2.4959754943847656, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (28, 29, 30) has theta0 equal to 2.2786426544189453, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (29, 30, 31) has theta0 equal to 2.3516759872436523, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (35, 36, 37) has theta0 equal to 2.286816120147705, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (42, 43, 44) has theta0 equal to 2.5148558616638184, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (43, 44, 45) has theta0 equal to 2.3267335891723633, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (48, 49, 50) has theta0 equal to 2.2932353019714355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (50, 51, 52) has theta0 equal to 2.4005579948425293, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (75, 76, 77) has theta0 equal to 2.5604758262634277, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (84, 85, 86) has theta0 equal to 2.398739814758301, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (89, 90, 91) has theta0 equal to 2.3089566230773926, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (95, 96, 97) has theta0 equal to 2.3222670555114746, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (101, 102, 103) has theta0 equal to 2.284329414367676, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (113, 114, 115) has theta0 equal to 2.2796645164489746, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (123, 124, 125) has theta0 equal to 2.5085532665252686, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (126, 127, 128) has theta0 equal to 2.5340840816497803, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (127, 128, 129) has theta0 equal to 2.349975109100342, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (128, 129, 130) has theta0 equal to 2.4418365955352783, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (140, 141, 142) has theta0 equal to 2.3184213638305664, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (147, 148, 149) has theta0 equal to 2.301426649093628, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (149, 150, 151) has theta0 equal to 2.311504364013672, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (183, 184, 185) has theta0 equal to 2.336792230606079, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (192, 193, 194) has theta0 equal to 2.271170139312744, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (195, 196, 197) has theta0 equal to 2.3715498447418213, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (198, 199, 200) has theta0 equal to 2.404168128967285, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (200, 201, 202) has theta0 equal to 2.464022159576416, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (206, 207, 208) has theta0 equal to 2.541806697845459, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (208, 209, 210) has theta0 equal to 2.51389741897583, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (210, 211, 212) has theta0 equal to 2.2896060943603516, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (213, 214, 215) has theta0 equal to 2.533395290374756, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (216, 217, 218) has theta0 equal to 2.547632932662964, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (217, 218, 219) has theta0 equal to 2.312903881072998, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (218, 219, 220) has theta0 equal to 2.4963464736938477, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (219, 220, 221) has theta0 equal to 2.2786951065063477, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (220, 221, 222) has theta0 equal to 2.3515825271606445, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (226, 227, 228) has theta0 equal to 2.286383867263794, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (233, 234, 235) has theta0 equal to 2.5150036811828613, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (234, 235, 236) has theta0 equal to 2.326620101928711, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (239, 240, 241) has theta0 equal to 2.2930967807769775, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (241, 242, 243) has theta0 equal to 2.40047287940979, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (266, 267, 268) has theta0 equal to 2.5606913566589355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (275, 276, 277) has theta0 equal to 2.3991587162017822, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (280, 281, 282) has theta0 equal to 2.308898448944092, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (286, 287, 288) has theta0 equal to 2.3220129013061523, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (292, 293, 294) has theta0 equal to 2.2843289375305176, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (304, 305, 306) has theta0 equal to 2.279568910598755, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (314, 315, 316) has theta0 equal to 2.50836181640625, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (317, 318, 319) has theta0 equal to 2.5341267585754395, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (318, 319, 320) has theta0 equal to 2.349658489227295, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (319, 320, 321) has theta0 equal to 2.441474199295044, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (331, 332, 333) has theta0 equal to 2.318450927734375, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (338, 339, 340) has theta0 equal to 2.301187753677368, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (340, 341, 342) has theta0 equal to 2.3116753101348877, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (374, 375, 376) has theta0 equal to 2.3368122577667236, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (383, 384, 385) has theta0 equal to 2.271120309829712, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (386, 387, 388) has theta0 equal to 2.3717265129089355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (389, 390, 391) has theta0 equal to 2.404282569885254, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (391, 392, 393) has theta0 equal to 2.4638004302978516, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (397, 398, 399) has theta0 equal to 2.541534185409546, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (399, 400, 401) has theta0 equal to 2.5139076709747314, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (401, 402, 403) has theta0 equal to 2.2893664836883545, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (404, 405, 406) has theta0 equal to 2.533906936645508, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (407, 408, 409) has theta0 equal to 2.5470705032348633, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (408, 409, 410) has theta0 equal to 2.312490940093994, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (409, 410, 411) has theta0 equal to 2.4959754943847656, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (410, 411, 412) has theta0 equal to 2.2786426544189453, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (411, 412, 413) has theta0 equal to 2.3516759872436523, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (417, 418, 419) has theta0 equal to 2.286816120147705, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (424, 425, 426) has theta0 equal to 2.5148558616638184, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (425, 426, 427) has theta0 equal to 2.3267335891723633, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (430, 431, 432) has theta0 equal to 2.2932353019714355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (432, 433, 434) has theta0 equal to 2.4005579948425293, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (457, 458, 459) has theta0 equal to 2.5604758262634277, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (466, 467, 468) has theta0 equal to 2.398739814758301, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (471, 472, 473) has theta0 equal to 2.3089566230773926, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (477, 478, 479) has theta0 equal to 2.3222670555114746, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (483, 484, 485) has theta0 equal to 2.284329414367676, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (495, 496, 497) has theta0 equal to 2.2796645164489746, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (505, 506, 507) has theta0 equal to 2.5085532665252686, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (508, 509, 510) has theta0 equal to 2.5340840816497803, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (509, 510, 511) has theta0 equal to 2.349975109100342, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (510, 511, 512) has theta0 equal to 2.4418365955352783, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (522, 523, 524) has theta0 equal to 2.3184213638305664, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (529, 530, 531) has theta0 equal to 2.301426649093628, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (531, 532, 533) has theta0 equal to 2.311504364013672, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (565, 566, 567) has theta0 equal to 2.336792230606079, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (574, 575, 576) has theta0 equal to 2.271170139312744, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (577, 578, 579) has theta0 equal to 2.3715498447418213, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (580, 581, 582) has theta0 equal to 2.404168128967285, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (582, 583, 584) has theta0 equal to 2.464022159576416, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (588, 589, 590) has theta0 equal to 2.541806697845459, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (590, 591, 592) has theta0 equal to 2.51389741897583, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (592, 593, 594) has theta0 equal to 2.2896060943603516, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (595, 596, 597) has theta0 equal to 2.533395290374756, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (598, 599, 600) has theta0 equal to 2.547632932662964, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (599, 600, 601) has theta0 equal to 2.312903881072998, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (600, 601, 602) has theta0 equal to 2.4963464736938477, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (601, 602, 603) has theta0 equal to 2.2786951065063477, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (602, 603, 604) has theta0 equal to 2.3515825271606445, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (608, 609, 610) has theta0 equal to 2.286383867263794, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (615, 616, 617) has theta0 equal to 2.5150036811828613, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (616, 617, 618) has theta0 equal to 2.326620101928711, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (621, 622, 623) has theta0 equal to 2.2930967807769775, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (623, 624, 625) has theta0 equal to 2.40047287940979, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (648, 649, 650) has theta0 equal to 2.5606913566589355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (657, 658, 659) has theta0 equal to 2.3991587162017822, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (662, 663, 664) has theta0 equal to 2.308898448944092, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (668, 669, 670) has theta0 equal to 2.3220129013061523, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (674, 675, 676) has theta0 equal to 2.2843289375305176, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (686, 687, 688) has theta0 equal to 2.279568910598755, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (696, 697, 698) has theta0 equal to 2.50836181640625, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (699, 700, 701) has theta0 equal to 2.5341267585754395, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (700, 701, 702) has theta0 equal to 2.349658489227295, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (701, 702, 703) has theta0 equal to 2.441474199295044, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (713, 714, 715) has theta0 equal to 2.318450927734375, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (720, 721, 722) has theta0 equal to 2.301187753677368, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (722, 723, 724) has theta0 equal to 2.3116753101348877, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (756, 757, 758) has theta0 equal to 2.3368122577667236, which is larger than the threshold value equal to 2.2689280275926285!\n", "Add protein dihedrals.\n", "Add native pairs.\n", "Add DNA bonds.\n", @@ -148,11 +292,11 @@ "Add electrostatic interactions between native pair atoms.\n", "Use platform: CPU\n", "#\"Step\",\"Time (ps)\",\"Potential Energy (kJ/mole)\",\"Kinetic Energy (kJ/mole)\",\"Total Energy (kJ/mole)\",\"Temperature (K)\",\"Speed (ns/day)\"\n", - "100,1.0000000000000007,-1877.3641302455092,2516.74617318451,639.3820429390009,129.10854736347602,0\n", - "200,2.0000000000000013,-2417.7345363900054,3085.8106666998774,668.076130309872,158.3014357432113,43.5\n", - "300,2.99999999999998,-2353.332709217024,3069.3638035797167,716.0310943626928,157.4577151373136,43.2\n", - "400,3.9999999999999587,-2221.395197945642,2997.2902779944375,775.8950800487955,153.76035849053446,42.1\n", - "500,4.999999999999938,-2178.3462868584215,2995.1461865604683,816.7998997020468,153.65036705262003,41.7\n" + "100,1.0000000000000007,-1681.5689707830882,2560.3072249341644,878.7382541510763,131.3432201218761,0\n", + "200,2.0000000000000013,-2264.782596872277,3183.033307674981,918.2507108027044,163.28893670015273,212\n", + "300,2.99999999999998,-2253.0311889470668,3216.765626984069,963.7344380370023,165.01939755933685,213\n", + "400,3.9999999999999587,-2090.5013440187918,3118.313450897461,1027.812106878669,159.9688217107476,214\n", + "500,4.999999999999938,-2053.976342137574,3113.966481896856,1059.9901397592816,159.7458231187235,214\n" ] } ], @@ -189,13 +333,36 @@ "protein_dna.simulation.context.setVelocitiesToTemperature(temperature)\n", "protein_dna.simulation.step(500)" ] + }, + { + "cell_type": "code", + "execution_count": 6, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Show HP1alpha dimer slab simulation trajectory.\n" + ] + } + ], + "source": [ + "# let's view the trajectory\n", + "try:\n", + " traj = mdtraj.load_dcd('output.dcd', top='start.pdb')\n", + " nglview.show_mdtraj(traj)\n", + " print('Show HP1alpha dimer and dsDNA simulation trajectory.')\n", + "except NameError:\n", + " print('Please install nglview to visualize molecules in the jupyter notebooks.')" + ] } ], "metadata": { "kernelspec": { - "display_name": "py38", + "display_name": "Python [conda env:.conda-py39]", "language": "python", - "name": "python3" + "name": "conda-env-.conda-py39-py" }, "language_info": { "codemirror_mode": { @@ -209,7 +376,6 @@ "pygments_lexer": "ipython3", "version": "3.9.16" }, - "orig_nbformat": 4, "vscode": { "interpreter": { "hash": "95d07581651f3c45a5651aa035df7e4a83b5587ddccf2e46662da40695cb8d28" @@ -217,5 +383,5 @@ } }, "nbformat": 4, - "nbformat_minor": 2 + "nbformat_minor": 4 } diff --git a/tutorials/MOFF-protein-condensate/condensate_analysis.ipynb b/tutorials/MOFF-protein-condensate/condensate_analysis.ipynb index 979963f..fe23860 100644 --- a/tutorials/MOFF-protein-condensate/condensate_analysis.ipynb +++ b/tutorials/MOFF-protein-condensate/condensate_analysis.ipynb @@ -1,7 +1,6 @@ { "cells": [ { - "attachments": {}, "cell_type": "markdown", "metadata": {}, "source": [ @@ -10,9 +9,22 @@ }, { "cell_type": "code", - "execution_count": 6, + "execution_count": 1, "metadata": {}, - "outputs": [], + "outputs": [ + { + "data": { + "application/vnd.jupyter.widget-view+json": { + "model_id": "20b0a71d58df4fbbb13525ad55bc8b6f", + "version_major": 2, + "version_minor": 0 + }, + "text/plain": [] + }, + "metadata": {}, + "output_type": "display_data" + } + ], "source": [ "# load packages\n", "import numpy as np\n", @@ -24,12 +36,16 @@ "import networkx as nx\n", "import matplotlib.pyplot as plt\n", "\n", + "try:\n", + " import nglview\n", + "except ImportError:\n", + " print('Please install nglview to visualize molecules in the jupyter notebooks.')\n", + "\n", "sys.path.append('../../')\n", "from openabc.utils.helper_functions import make_mol_whole, move_atoms_to_closest_pbc_image\n" ] }, { - "attachments": {}, "cell_type": "markdown", "metadata": {}, "source": [ @@ -40,7 +56,7 @@ }, { "cell_type": "code", - "execution_count": 7, + "execution_count": 2, "metadata": {}, "outputs": [], "source": [ @@ -52,7 +68,7 @@ }, { "cell_type": "code", - "execution_count": 8, + "execution_count": 3, "metadata": {}, "outputs": [ { @@ -145,7 +161,28 @@ ] }, { - "attachments": {}, + "cell_type": "code", + "execution_count": 4, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Show HP1alpha dimer slab simulation trajectory.\n" + ] + } + ], + "source": [ + "# let's view the slab simulation trajectory\n", + "try:\n", + " nglview.show_mdtraj(traj)\n", + " print('Show HP1alpha dimer slab simulation trajectory.')\n", + "except NameError:\n", + " print('Please install nglview to visualize molecules in the jupyter notebooks.')" + ] + }, + { "cell_type": "markdown", "metadata": {}, "source": [ @@ -154,12 +191,12 @@ }, { "cell_type": "code", - "execution_count": 9, + "execution_count": 5, "metadata": {}, "outputs": [ { "data": { - "image/png": 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", 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\n", "text/plain": [ "
" ] @@ -192,9 +229,9 @@ ], "metadata": { "kernelspec": { - "display_name": "py38", + "display_name": "Python [conda env:.conda-py39]", "language": "python", - "name": "python3" + "name": "conda-env-.conda-py39-py" }, "language_info": { "codemirror_mode": { @@ -207,14 +244,8 @@ "nbconvert_exporter": "python", "pygments_lexer": "ipython3", "version": "3.9.16" - }, - "orig_nbformat": 4, - "vscode": { - "interpreter": { - "hash": "95d07581651f3c45a5651aa035df7e4a83b5587ddccf2e46662da40695cb8d28" - } } }, "nbformat": 4, - "nbformat_minor": 2 + "nbformat_minor": 4 } diff --git a/tutorials/MOFF-protein-condensate/hp1alpha_condensate.ipynb b/tutorials/MOFF-protein-condensate/hp1alpha_condensate.ipynb index 9697d01..1770f8c 100644 --- a/tutorials/MOFF-protein-condensate/hp1alpha_condensate.ipynb +++ b/tutorials/MOFF-protein-condensate/hp1alpha_condensate.ipynb @@ -1,7 +1,6 @@ { "cells": [ { - "attachments": {}, "cell_type": "markdown", "metadata": {}, "source": [ @@ -10,7 +9,7 @@ }, { "cell_type": "code", - "execution_count": 1, + "execution_count": 17, "metadata": {}, "outputs": [], "source": [ @@ -28,6 +27,12 @@ " import simtk.openmm.app as app\n", " import simtk.unit as unit\n", "\n", + "import mdtraj\n", + "try:\n", + " import nglview\n", + "except ImportError:\n", + " print('Please install nglview to visualize molecules in the jupyter notebooks.')\n", + "\n", "sys.path.append('../../')\n", "from openabc.forcefields.parsers import MOFFParser\n", "from openabc.forcefields import MOFFMRGModel\n", @@ -40,7 +45,6 @@ ] }, { - "attachments": {}, "cell_type": "markdown", "metadata": {}, "source": [ @@ -48,7 +52,6 @@ ] }, { - "attachments": {}, "cell_type": "markdown", "metadata": {}, "source": [ @@ -57,7 +60,7 @@ }, { "cell_type": "code", - "execution_count": 2, + "execution_count": 18, "metadata": {}, "outputs": [ { @@ -95,7 +98,6 @@ ] }, { - "attachments": {}, "cell_type": "markdown", "metadata": {}, "source": [ @@ -103,7 +105,6 @@ ] }, { - "attachments": {}, "cell_type": "markdown", "metadata": {}, "source": [ @@ -114,7 +115,7 @@ }, { "cell_type": "code", - "execution_count": 3, + "execution_count": 19, "metadata": {}, "outputs": [ { @@ -132,7 +133,29 @@ ] }, { - "attachments": {}, + "cell_type": "code", + "execution_count": 20, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Show start.pdb structure.\n" + ] + } + ], + "source": [ + "# visualize start.pdb\n", + "try:\n", + " pdb = mdtraj.load_pdb('start.pdb')\n", + " nglview.show_mdtraj(pdb)\n", + " print('Show start.pdb structure.')\n", + "except NameError:\n", + " print('Please install nglview to visualize molecules in the jupyter notebooks.')" + ] + }, + { "cell_type": "markdown", "metadata": {}, "source": [ @@ -143,15 +166,1300 @@ }, { "cell_type": "code", - "execution_count": 4, - "metadata": {}, + "execution_count": 21, + "metadata": { + "collapsed": true, + "jupyter": { + "outputs_hidden": true + }, + "tags": [] + }, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "Add protein bonds.\n", - "Add protein angles.\n", + "Warning: angle composed of atom (1, 2, 3) has theta0 equal to 2.271120309829712, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4, 5, 6) has theta0 equal to 2.3717265129089355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7, 8, 9) has theta0 equal to 2.404282569885254, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (9, 10, 11) has theta0 equal to 2.4638004302978516, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (15, 16, 17) has theta0 equal to 2.541534185409546, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (17, 18, 19) has theta0 equal to 2.5139076709747314, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (19, 20, 21) has theta0 equal to 2.2893664836883545, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (22, 23, 24) has theta0 equal to 2.533906936645508, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (25, 26, 27) has theta0 equal to 2.5470705032348633, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (26, 27, 28) has theta0 equal to 2.312490940093994, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (27, 28, 29) has theta0 equal to 2.4959754943847656, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (28, 29, 30) has theta0 equal to 2.2786426544189453, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (29, 30, 31) has theta0 equal to 2.3516759872436523, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (35, 36, 37) has theta0 equal to 2.286816120147705, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (42, 43, 44) has theta0 equal to 2.5148558616638184, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (43, 44, 45) has theta0 equal to 2.3267335891723633, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (48, 49, 50) has theta0 equal to 2.2932353019714355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (50, 51, 52) has theta0 equal to 2.4005579948425293, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (75, 76, 77) has theta0 equal to 2.5604758262634277, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (84, 85, 86) has theta0 equal to 2.398739814758301, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (89, 90, 91) has theta0 equal to 2.3089566230773926, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (95, 96, 97) has theta0 equal to 2.3222670555114746, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (101, 102, 103) has theta0 equal to 2.284329414367676, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (113, 114, 115) has theta0 equal to 2.2796645164489746, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (123, 124, 125) has theta0 equal to 2.5085532665252686, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (126, 127, 128) has theta0 equal to 2.5340840816497803, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (127, 128, 129) has theta0 equal to 2.349975109100342, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (128, 129, 130) has theta0 equal to 2.4418365955352783, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (140, 141, 142) has theta0 equal to 2.3184213638305664, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (147, 148, 149) has theta0 equal to 2.301426649093628, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (149, 150, 151) has theta0 equal to 2.311504364013672, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (183, 184, 185) has theta0 equal to 2.336792230606079, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (192, 193, 194) has theta0 equal to 2.271170139312744, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (195, 196, 197) has theta0 equal to 2.3715498447418213, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (198, 199, 200) has theta0 equal to 2.404168128967285, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (200, 201, 202) has theta0 equal to 2.464022159576416, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (206, 207, 208) has theta0 equal to 2.541806697845459, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (208, 209, 210) has theta0 equal to 2.51389741897583, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (210, 211, 212) has theta0 equal to 2.2896060943603516, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (213, 214, 215) has theta0 equal to 2.533395290374756, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (216, 217, 218) has theta0 equal to 2.547632932662964, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (217, 218, 219) has theta0 equal to 2.312903881072998, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (218, 219, 220) has theta0 equal to 2.4963464736938477, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (219, 220, 221) has theta0 equal to 2.2786951065063477, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (220, 221, 222) has theta0 equal to 2.3515825271606445, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (226, 227, 228) has theta0 equal to 2.286383867263794, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (233, 234, 235) has theta0 equal to 2.5150036811828613, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (234, 235, 236) has theta0 equal to 2.326620101928711, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (239, 240, 241) has theta0 equal to 2.2930967807769775, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (241, 242, 243) has theta0 equal to 2.40047287940979, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (266, 267, 268) has theta0 equal to 2.5606913566589355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (275, 276, 277) has theta0 equal to 2.3991587162017822, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (280, 281, 282) has theta0 equal to 2.308898448944092, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (286, 287, 288) has theta0 equal to 2.3220129013061523, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (292, 293, 294) has theta0 equal to 2.2843289375305176, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (304, 305, 306) has theta0 equal to 2.279568910598755, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (314, 315, 316) has theta0 equal to 2.50836181640625, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (317, 318, 319) has theta0 equal to 2.5341267585754395, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (318, 319, 320) has theta0 equal to 2.349658489227295, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (319, 320, 321) has theta0 equal to 2.441474199295044, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (331, 332, 333) has theta0 equal to 2.318450927734375, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (338, 339, 340) has theta0 equal to 2.301187753677368, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (340, 341, 342) has theta0 equal to 2.3116753101348877, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (374, 375, 376) has theta0 equal to 2.3368122577667236, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (383, 384, 385) has theta0 equal to 2.271120309829712, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (386, 387, 388) has theta0 equal to 2.3717265129089355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (389, 390, 391) has theta0 equal to 2.404282569885254, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (391, 392, 393) has theta0 equal to 2.4638004302978516, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (397, 398, 399) has theta0 equal to 2.541534185409546, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (399, 400, 401) has theta0 equal to 2.5139076709747314, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (401, 402, 403) has theta0 equal to 2.2893664836883545, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (404, 405, 406) has theta0 equal to 2.533906936645508, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (407, 408, 409) has theta0 equal to 2.5470705032348633, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (408, 409, 410) has theta0 equal to 2.312490940093994, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (409, 410, 411) has theta0 equal to 2.4959754943847656, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (410, 411, 412) has theta0 equal to 2.2786426544189453, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (411, 412, 413) has theta0 equal to 2.3516759872436523, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (417, 418, 419) has theta0 equal to 2.286816120147705, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (424, 425, 426) has theta0 equal to 2.5148558616638184, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (425, 426, 427) has theta0 equal to 2.3267335891723633, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (430, 431, 432) has theta0 equal to 2.2932353019714355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (432, 433, 434) has theta0 equal to 2.4005579948425293, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (457, 458, 459) has theta0 equal to 2.5604758262634277, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (466, 467, 468) has theta0 equal to 2.398739814758301, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (471, 472, 473) has theta0 equal to 2.3089566230773926, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (477, 478, 479) has theta0 equal to 2.3222670555114746, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (483, 484, 485) has theta0 equal to 2.284329414367676, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (495, 496, 497) has theta0 equal to 2.2796645164489746, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (505, 506, 507) has theta0 equal to 2.5085532665252686, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (508, 509, 510) has theta0 equal to 2.5340840816497803, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (509, 510, 511) has theta0 equal to 2.349975109100342, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (510, 511, 512) has theta0 equal to 2.4418365955352783, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (522, 523, 524) has theta0 equal to 2.3184213638305664, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (529, 530, 531) has theta0 equal to 2.301426649093628, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (531, 532, 533) has theta0 equal to 2.311504364013672, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (565, 566, 567) has theta0 equal to 2.336792230606079, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (574, 575, 576) has theta0 equal to 2.271170139312744, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (577, 578, 579) has theta0 equal to 2.3715498447418213, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (580, 581, 582) has theta0 equal to 2.404168128967285, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (582, 583, 584) has theta0 equal to 2.464022159576416, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (588, 589, 590) has theta0 equal to 2.541806697845459, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (590, 591, 592) has theta0 equal to 2.51389741897583, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (592, 593, 594) has theta0 equal to 2.2896060943603516, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (595, 596, 597) has theta0 equal to 2.533395290374756, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (598, 599, 600) has theta0 equal to 2.547632932662964, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (599, 600, 601) has theta0 equal to 2.312903881072998, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (600, 601, 602) has theta0 equal to 2.4963464736938477, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (601, 602, 603) has theta0 equal to 2.2786951065063477, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (602, 603, 604) has theta0 equal to 2.3515825271606445, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (608, 609, 610) has theta0 equal to 2.286383867263794, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (615, 616, 617) has theta0 equal to 2.5150036811828613, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (616, 617, 618) has theta0 equal to 2.326620101928711, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (621, 622, 623) has theta0 equal to 2.2930967807769775, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (623, 624, 625) has theta0 equal to 2.40047287940979, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (648, 649, 650) has theta0 equal to 2.5606913566589355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (657, 658, 659) has theta0 equal to 2.3991587162017822, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (662, 663, 664) has theta0 equal to 2.308898448944092, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (668, 669, 670) has theta0 equal to 2.3220129013061523, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (674, 675, 676) has theta0 equal to 2.2843289375305176, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (686, 687, 688) has theta0 equal to 2.279568910598755, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (696, 697, 698) has theta0 equal to 2.50836181640625, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (699, 700, 701) has theta0 equal to 2.5341267585754395, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (700, 701, 702) has theta0 equal to 2.349658489227295, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (701, 702, 703) has theta0 equal to 2.441474199295044, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (713, 714, 715) has theta0 equal to 2.318450927734375, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (720, 721, 722) has theta0 equal to 2.301187753677368, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (722, 723, 724) has theta0 equal to 2.3116753101348877, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (756, 757, 758) has theta0 equal to 2.3368122577667236, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (765, 766, 767) has theta0 equal to 2.271120309829712, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (768, 769, 770) has theta0 equal to 2.3717265129089355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (771, 772, 773) has theta0 equal to 2.404282569885254, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (773, 774, 775) has theta0 equal to 2.4638004302978516, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (779, 780, 781) has theta0 equal to 2.541534185409546, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (781, 782, 783) has theta0 equal to 2.5139076709747314, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (783, 784, 785) has theta0 equal to 2.2893664836883545, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (786, 787, 788) has theta0 equal to 2.533906936645508, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (789, 790, 791) has theta0 equal to 2.5470705032348633, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (790, 791, 792) has theta0 equal to 2.312490940093994, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (791, 792, 793) has theta0 equal to 2.4959754943847656, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (792, 793, 794) has theta0 equal to 2.2786426544189453, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (793, 794, 795) has theta0 equal to 2.3516759872436523, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (799, 800, 801) has theta0 equal to 2.286816120147705, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (806, 807, 808) has theta0 equal to 2.5148558616638184, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (807, 808, 809) has theta0 equal to 2.3267335891723633, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (812, 813, 814) has theta0 equal to 2.2932353019714355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (814, 815, 816) has theta0 equal to 2.4005579948425293, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (839, 840, 841) has theta0 equal to 2.5604758262634277, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (848, 849, 850) has theta0 equal to 2.398739814758301, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (853, 854, 855) has theta0 equal to 2.3089566230773926, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (859, 860, 861) has theta0 equal to 2.3222670555114746, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (865, 866, 867) has theta0 equal to 2.284329414367676, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (877, 878, 879) has theta0 equal to 2.2796645164489746, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (887, 888, 889) has theta0 equal to 2.5085532665252686, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (890, 891, 892) has theta0 equal to 2.5340840816497803, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (891, 892, 893) has theta0 equal to 2.349975109100342, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (892, 893, 894) has theta0 equal to 2.4418365955352783, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (904, 905, 906) has theta0 equal to 2.3184213638305664, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (911, 912, 913) has theta0 equal to 2.301426649093628, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (913, 914, 915) has theta0 equal to 2.311504364013672, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (947, 948, 949) has theta0 equal to 2.336792230606079, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (956, 957, 958) has theta0 equal to 2.271170139312744, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (959, 960, 961) has theta0 equal to 2.3715498447418213, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (962, 963, 964) has theta0 equal to 2.404168128967285, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (964, 965, 966) has theta0 equal to 2.464022159576416, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (970, 971, 972) has theta0 equal to 2.541806697845459, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (972, 973, 974) has theta0 equal to 2.51389741897583, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (974, 975, 976) has theta0 equal to 2.2896060943603516, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (977, 978, 979) has theta0 equal to 2.533395290374756, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (980, 981, 982) has theta0 equal to 2.547632932662964, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (981, 982, 983) has theta0 equal to 2.312903881072998, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (982, 983, 984) has theta0 equal to 2.4963464736938477, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (983, 984, 985) has theta0 equal to 2.2786951065063477, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (984, 985, 986) has theta0 equal to 2.3515825271606445, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (990, 991, 992) has theta0 equal to 2.286383867263794, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (997, 998, 999) has theta0 equal to 2.5150036811828613, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (998, 999, 1000) has theta0 equal to 2.326620101928711, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1003, 1004, 1005) has theta0 equal to 2.2930967807769775, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1005, 1006, 1007) has theta0 equal to 2.40047287940979, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1030, 1031, 1032) has theta0 equal to 2.5606913566589355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1039, 1040, 1041) has theta0 equal to 2.3991587162017822, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1044, 1045, 1046) has theta0 equal to 2.308898448944092, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1050, 1051, 1052) has theta0 equal to 2.3220129013061523, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1056, 1057, 1058) has theta0 equal to 2.2843289375305176, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1068, 1069, 1070) has theta0 equal to 2.279568910598755, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1078, 1079, 1080) has theta0 equal to 2.50836181640625, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1081, 1082, 1083) has theta0 equal to 2.5341267585754395, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1082, 1083, 1084) has theta0 equal to 2.349658489227295, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1083, 1084, 1085) has theta0 equal to 2.441474199295044, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1095, 1096, 1097) has theta0 equal to 2.318450927734375, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1102, 1103, 1104) has theta0 equal to 2.301187753677368, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1104, 1105, 1106) has theta0 equal to 2.3116753101348877, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1138, 1139, 1140) has theta0 equal to 2.3368122577667236, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1147, 1148, 1149) has theta0 equal to 2.271120309829712, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1150, 1151, 1152) has theta0 equal to 2.3717265129089355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1153, 1154, 1155) has theta0 equal to 2.404282569885254, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1155, 1156, 1157) has theta0 equal to 2.4638004302978516, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1161, 1162, 1163) has theta0 equal to 2.541534185409546, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1163, 1164, 1165) has theta0 equal to 2.5139076709747314, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1165, 1166, 1167) has theta0 equal to 2.2893664836883545, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1168, 1169, 1170) has theta0 equal to 2.533906936645508, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1171, 1172, 1173) has theta0 equal to 2.5470705032348633, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1172, 1173, 1174) has theta0 equal to 2.312490940093994, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1173, 1174, 1175) has theta0 equal to 2.4959754943847656, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1174, 1175, 1176) has theta0 equal to 2.2786426544189453, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1175, 1176, 1177) has theta0 equal to 2.3516759872436523, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1181, 1182, 1183) has theta0 equal to 2.286816120147705, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1188, 1189, 1190) has theta0 equal to 2.5148558616638184, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1189, 1190, 1191) has theta0 equal to 2.3267335891723633, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1194, 1195, 1196) has theta0 equal to 2.2932353019714355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1196, 1197, 1198) has theta0 equal to 2.4005579948425293, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1221, 1222, 1223) has theta0 equal to 2.5604758262634277, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1230, 1231, 1232) has theta0 equal to 2.398739814758301, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1235, 1236, 1237) has theta0 equal to 2.3089566230773926, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1241, 1242, 1243) has theta0 equal to 2.3222670555114746, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1247, 1248, 1249) has theta0 equal to 2.284329414367676, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1259, 1260, 1261) has theta0 equal to 2.2796645164489746, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1269, 1270, 1271) has theta0 equal to 2.5085532665252686, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1272, 1273, 1274) has theta0 equal to 2.5340840816497803, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1273, 1274, 1275) has theta0 equal to 2.349975109100342, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1274, 1275, 1276) has theta0 equal to 2.4418365955352783, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1286, 1287, 1288) has theta0 equal to 2.3184213638305664, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1293, 1294, 1295) has theta0 equal to 2.301426649093628, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1295, 1296, 1297) has theta0 equal to 2.311504364013672, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1329, 1330, 1331) has theta0 equal to 2.336792230606079, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1338, 1339, 1340) has theta0 equal to 2.271170139312744, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1341, 1342, 1343) has theta0 equal to 2.3715498447418213, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1344, 1345, 1346) has theta0 equal to 2.404168128967285, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1346, 1347, 1348) has theta0 equal to 2.464022159576416, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1352, 1353, 1354) has theta0 equal to 2.541806697845459, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1354, 1355, 1356) has theta0 equal to 2.51389741897583, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1356, 1357, 1358) has theta0 equal to 2.2896060943603516, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1359, 1360, 1361) has theta0 equal to 2.533395290374756, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1362, 1363, 1364) has theta0 equal to 2.547632932662964, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1363, 1364, 1365) has theta0 equal to 2.312903881072998, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1364, 1365, 1366) has theta0 equal to 2.4963464736938477, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1365, 1366, 1367) has theta0 equal to 2.2786951065063477, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1366, 1367, 1368) has theta0 equal to 2.3515825271606445, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1372, 1373, 1374) has theta0 equal to 2.286383867263794, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1379, 1380, 1381) has theta0 equal to 2.5150036811828613, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1380, 1381, 1382) has theta0 equal to 2.326620101928711, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1385, 1386, 1387) has theta0 equal to 2.2930967807769775, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1387, 1388, 1389) has theta0 equal to 2.40047287940979, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1412, 1413, 1414) has theta0 equal to 2.5606913566589355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1421, 1422, 1423) has theta0 equal to 2.3991587162017822, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1426, 1427, 1428) has theta0 equal to 2.308898448944092, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1432, 1433, 1434) has theta0 equal to 2.3220129013061523, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1438, 1439, 1440) has theta0 equal to 2.2843289375305176, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1450, 1451, 1452) has theta0 equal to 2.279568910598755, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1460, 1461, 1462) has theta0 equal to 2.50836181640625, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1463, 1464, 1465) has theta0 equal to 2.5341267585754395, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1464, 1465, 1466) has theta0 equal to 2.349658489227295, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1465, 1466, 1467) has theta0 equal to 2.441474199295044, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1477, 1478, 1479) has theta0 equal to 2.318450927734375, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1484, 1485, 1486) has theta0 equal to 2.301187753677368, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1486, 1487, 1488) has theta0 equal to 2.3116753101348877, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1520, 1521, 1522) has theta0 equal to 2.3368122577667236, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1529, 1530, 1531) has theta0 equal to 2.271120309829712, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1532, 1533, 1534) has theta0 equal to 2.3717265129089355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1535, 1536, 1537) has theta0 equal to 2.404282569885254, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1537, 1538, 1539) has theta0 equal to 2.4638004302978516, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1543, 1544, 1545) has theta0 equal to 2.541534185409546, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1545, 1546, 1547) has theta0 equal to 2.5139076709747314, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1547, 1548, 1549) has theta0 equal to 2.2893664836883545, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1550, 1551, 1552) has theta0 equal to 2.533906936645508, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1553, 1554, 1555) has theta0 equal to 2.5470705032348633, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1554, 1555, 1556) has theta0 equal to 2.312490940093994, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1555, 1556, 1557) has theta0 equal to 2.4959754943847656, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1556, 1557, 1558) has theta0 equal to 2.2786426544189453, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1557, 1558, 1559) has theta0 equal to 2.3516759872436523, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1563, 1564, 1565) has theta0 equal to 2.286816120147705, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1570, 1571, 1572) has theta0 equal to 2.5148558616638184, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1571, 1572, 1573) has theta0 equal to 2.3267335891723633, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1576, 1577, 1578) has theta0 equal to 2.2932353019714355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1578, 1579, 1580) has theta0 equal to 2.4005579948425293, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1603, 1604, 1605) has theta0 equal to 2.5604758262634277, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1612, 1613, 1614) has theta0 equal to 2.398739814758301, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1617, 1618, 1619) has theta0 equal to 2.3089566230773926, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1623, 1624, 1625) has theta0 equal to 2.3222670555114746, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1629, 1630, 1631) has theta0 equal to 2.284329414367676, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1641, 1642, 1643) has theta0 equal to 2.2796645164489746, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1651, 1652, 1653) has theta0 equal to 2.5085532665252686, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1654, 1655, 1656) has theta0 equal to 2.5340840816497803, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1655, 1656, 1657) has theta0 equal to 2.349975109100342, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1656, 1657, 1658) has theta0 equal to 2.4418365955352783, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1668, 1669, 1670) has theta0 equal to 2.3184213638305664, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1675, 1676, 1677) has theta0 equal to 2.301426649093628, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1677, 1678, 1679) has theta0 equal to 2.311504364013672, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1711, 1712, 1713) has theta0 equal to 2.336792230606079, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1720, 1721, 1722) has theta0 equal to 2.271170139312744, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1723, 1724, 1725) has theta0 equal to 2.3715498447418213, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1726, 1727, 1728) has theta0 equal to 2.404168128967285, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1728, 1729, 1730) has theta0 equal to 2.464022159576416, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1734, 1735, 1736) has theta0 equal to 2.541806697845459, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1736, 1737, 1738) has theta0 equal to 2.51389741897583, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1738, 1739, 1740) has theta0 equal to 2.2896060943603516, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1741, 1742, 1743) has theta0 equal to 2.533395290374756, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1744, 1745, 1746) has theta0 equal to 2.547632932662964, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1745, 1746, 1747) has theta0 equal to 2.312903881072998, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1746, 1747, 1748) has theta0 equal to 2.4963464736938477, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1747, 1748, 1749) has theta0 equal to 2.2786951065063477, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1748, 1749, 1750) has theta0 equal to 2.3515825271606445, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1754, 1755, 1756) has theta0 equal to 2.286383867263794, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1761, 1762, 1763) has theta0 equal to 2.5150036811828613, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1762, 1763, 1764) has theta0 equal to 2.326620101928711, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1767, 1768, 1769) has theta0 equal to 2.2930967807769775, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1769, 1770, 1771) has theta0 equal to 2.40047287940979, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1794, 1795, 1796) has theta0 equal to 2.5606913566589355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1803, 1804, 1805) has theta0 equal to 2.3991587162017822, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1808, 1809, 1810) has theta0 equal to 2.308898448944092, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1814, 1815, 1816) has theta0 equal to 2.3220129013061523, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1820, 1821, 1822) has theta0 equal to 2.2843289375305176, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1832, 1833, 1834) has theta0 equal to 2.279568910598755, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1842, 1843, 1844) has theta0 equal to 2.50836181640625, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1845, 1846, 1847) has theta0 equal to 2.5341267585754395, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1846, 1847, 1848) has theta0 equal to 2.349658489227295, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1847, 1848, 1849) has theta0 equal to 2.441474199295044, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1859, 1860, 1861) has theta0 equal to 2.318450927734375, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1866, 1867, 1868) has theta0 equal to 2.301187753677368, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1868, 1869, 1870) has theta0 equal to 2.3116753101348877, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1902, 1903, 1904) has theta0 equal to 2.3368122577667236, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1911, 1912, 1913) has theta0 equal to 2.271120309829712, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1914, 1915, 1916) has theta0 equal to 2.3717265129089355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1917, 1918, 1919) has theta0 equal to 2.404282569885254, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1919, 1920, 1921) has theta0 equal to 2.4638004302978516, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1925, 1926, 1927) has theta0 equal to 2.541534185409546, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1927, 1928, 1929) has theta0 equal to 2.5139076709747314, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1929, 1930, 1931) has theta0 equal to 2.2893664836883545, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1932, 1933, 1934) has theta0 equal to 2.533906936645508, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1935, 1936, 1937) has theta0 equal to 2.5470705032348633, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1936, 1937, 1938) has theta0 equal to 2.312490940093994, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1937, 1938, 1939) has theta0 equal to 2.4959754943847656, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1938, 1939, 1940) has theta0 equal to 2.2786426544189453, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1939, 1940, 1941) has theta0 equal to 2.3516759872436523, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1945, 1946, 1947) has theta0 equal to 2.286816120147705, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1952, 1953, 1954) has theta0 equal to 2.5148558616638184, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1953, 1954, 1955) has theta0 equal to 2.3267335891723633, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1958, 1959, 1960) has theta0 equal to 2.2932353019714355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1960, 1961, 1962) has theta0 equal to 2.4005579948425293, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1985, 1986, 1987) has theta0 equal to 2.5604758262634277, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1994, 1995, 1996) has theta0 equal to 2.398739814758301, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1999, 2000, 2001) has theta0 equal to 2.3089566230773926, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2005, 2006, 2007) has theta0 equal to 2.3222670555114746, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2011, 2012, 2013) has theta0 equal to 2.284329414367676, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2023, 2024, 2025) has theta0 equal to 2.2796645164489746, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2033, 2034, 2035) has theta0 equal to 2.5085532665252686, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2036, 2037, 2038) has theta0 equal to 2.5340840816497803, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2037, 2038, 2039) has theta0 equal to 2.349975109100342, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2038, 2039, 2040) has theta0 equal to 2.4418365955352783, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2050, 2051, 2052) has theta0 equal to 2.3184213638305664, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2057, 2058, 2059) has theta0 equal to 2.301426649093628, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2059, 2060, 2061) has theta0 equal to 2.311504364013672, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2093, 2094, 2095) has theta0 equal to 2.336792230606079, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2102, 2103, 2104) has theta0 equal to 2.271170139312744, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2105, 2106, 2107) has theta0 equal to 2.3715498447418213, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2108, 2109, 2110) has theta0 equal to 2.404168128967285, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2110, 2111, 2112) has theta0 equal to 2.464022159576416, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2116, 2117, 2118) has theta0 equal to 2.541806697845459, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2118, 2119, 2120) has theta0 equal to 2.51389741897583, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2120, 2121, 2122) has theta0 equal to 2.2896060943603516, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2123, 2124, 2125) has theta0 equal to 2.533395290374756, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2126, 2127, 2128) has theta0 equal to 2.547632932662964, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2127, 2128, 2129) has theta0 equal to 2.312903881072998, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2128, 2129, 2130) has theta0 equal to 2.4963464736938477, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2129, 2130, 2131) has theta0 equal to 2.2786951065063477, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2130, 2131, 2132) has theta0 equal to 2.3515825271606445, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2136, 2137, 2138) has theta0 equal to 2.286383867263794, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2143, 2144, 2145) has theta0 equal to 2.5150036811828613, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2144, 2145, 2146) has theta0 equal to 2.326620101928711, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2149, 2150, 2151) has theta0 equal to 2.2930967807769775, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2151, 2152, 2153) has theta0 equal to 2.40047287940979, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2176, 2177, 2178) has theta0 equal to 2.5606913566589355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2185, 2186, 2187) has theta0 equal to 2.3991587162017822, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2190, 2191, 2192) has theta0 equal to 2.308898448944092, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2196, 2197, 2198) has theta0 equal to 2.3220129013061523, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2202, 2203, 2204) has theta0 equal to 2.2843289375305176, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2214, 2215, 2216) has theta0 equal to 2.279568910598755, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2224, 2225, 2226) has theta0 equal to 2.50836181640625, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2227, 2228, 2229) has theta0 equal to 2.5341267585754395, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2228, 2229, 2230) has theta0 equal to 2.349658489227295, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2229, 2230, 2231) has theta0 equal to 2.441474199295044, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2241, 2242, 2243) has theta0 equal to 2.318450927734375, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2248, 2249, 2250) has theta0 equal to 2.301187753677368, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2250, 2251, 2252) has theta0 equal to 2.3116753101348877, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2284, 2285, 2286) has theta0 equal to 2.3368122577667236, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2293, 2294, 2295) has theta0 equal to 2.271120309829712, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2296, 2297, 2298) has theta0 equal to 2.3717265129089355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2299, 2300, 2301) has theta0 equal to 2.404282569885254, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2301, 2302, 2303) has theta0 equal to 2.4638004302978516, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2307, 2308, 2309) has theta0 equal to 2.541534185409546, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2309, 2310, 2311) has theta0 equal to 2.5139076709747314, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2311, 2312, 2313) has theta0 equal to 2.2893664836883545, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2314, 2315, 2316) has theta0 equal to 2.533906936645508, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2317, 2318, 2319) has theta0 equal to 2.5470705032348633, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2318, 2319, 2320) has theta0 equal to 2.312490940093994, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2319, 2320, 2321) has theta0 equal to 2.4959754943847656, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2320, 2321, 2322) has theta0 equal to 2.2786426544189453, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2321, 2322, 2323) has theta0 equal to 2.3516759872436523, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2327, 2328, 2329) has theta0 equal to 2.286816120147705, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2334, 2335, 2336) has theta0 equal to 2.5148558616638184, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2335, 2336, 2337) has theta0 equal to 2.3267335891723633, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2340, 2341, 2342) has theta0 equal to 2.2932353019714355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2342, 2343, 2344) has theta0 equal to 2.4005579948425293, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2367, 2368, 2369) has theta0 equal to 2.5604758262634277, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2376, 2377, 2378) has theta0 equal to 2.398739814758301, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2381, 2382, 2383) has theta0 equal to 2.3089566230773926, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2387, 2388, 2389) has theta0 equal to 2.3222670555114746, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2393, 2394, 2395) has theta0 equal to 2.284329414367676, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2405, 2406, 2407) has theta0 equal to 2.2796645164489746, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2415, 2416, 2417) has theta0 equal to 2.5085532665252686, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2418, 2419, 2420) has theta0 equal to 2.5340840816497803, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2419, 2420, 2421) has theta0 equal to 2.349975109100342, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2420, 2421, 2422) has theta0 equal to 2.4418365955352783, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2432, 2433, 2434) has theta0 equal to 2.3184213638305664, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2439, 2440, 2441) has theta0 equal to 2.301426649093628, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2441, 2442, 2443) has theta0 equal to 2.311504364013672, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2475, 2476, 2477) has theta0 equal to 2.336792230606079, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2484, 2485, 2486) has theta0 equal to 2.271170139312744, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2487, 2488, 2489) has theta0 equal to 2.3715498447418213, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2490, 2491, 2492) has theta0 equal to 2.404168128967285, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2492, 2493, 2494) has theta0 equal to 2.464022159576416, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2498, 2499, 2500) has theta0 equal to 2.541806697845459, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2500, 2501, 2502) has theta0 equal to 2.51389741897583, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2502, 2503, 2504) has theta0 equal to 2.2896060943603516, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2505, 2506, 2507) has theta0 equal to 2.533395290374756, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2508, 2509, 2510) has theta0 equal to 2.547632932662964, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2509, 2510, 2511) has theta0 equal to 2.312903881072998, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2510, 2511, 2512) has theta0 equal to 2.4963464736938477, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2511, 2512, 2513) has theta0 equal to 2.2786951065063477, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2512, 2513, 2514) has theta0 equal to 2.3515825271606445, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2518, 2519, 2520) has theta0 equal to 2.286383867263794, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2525, 2526, 2527) has theta0 equal to 2.5150036811828613, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2526, 2527, 2528) has theta0 equal to 2.326620101928711, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2531, 2532, 2533) has theta0 equal to 2.2930967807769775, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2533, 2534, 2535) has theta0 equal to 2.40047287940979, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2558, 2559, 2560) has theta0 equal to 2.5606913566589355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2567, 2568, 2569) has theta0 equal to 2.3991587162017822, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2572, 2573, 2574) has theta0 equal to 2.308898448944092, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2578, 2579, 2580) has theta0 equal to 2.3220129013061523, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2584, 2585, 2586) has theta0 equal to 2.2843289375305176, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2596, 2597, 2598) has theta0 equal to 2.279568910598755, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2606, 2607, 2608) has theta0 equal to 2.50836181640625, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2609, 2610, 2611) has theta0 equal to 2.5341267585754395, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2610, 2611, 2612) has theta0 equal to 2.349658489227295, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2611, 2612, 2613) has theta0 equal to 2.441474199295044, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2623, 2624, 2625) has theta0 equal to 2.318450927734375, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2630, 2631, 2632) has theta0 equal to 2.301187753677368, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2632, 2633, 2634) has theta0 equal to 2.3116753101348877, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2666, 2667, 2668) has theta0 equal to 2.3368122577667236, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2675, 2676, 2677) has theta0 equal to 2.271120309829712, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2678, 2679, 2680) has theta0 equal to 2.3717265129089355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2681, 2682, 2683) has theta0 equal to 2.404282569885254, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2683, 2684, 2685) has theta0 equal to 2.4638004302978516, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2689, 2690, 2691) has theta0 equal to 2.541534185409546, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2691, 2692, 2693) has theta0 equal to 2.5139076709747314, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2693, 2694, 2695) has theta0 equal to 2.2893664836883545, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2696, 2697, 2698) has theta0 equal to 2.533906936645508, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2699, 2700, 2701) has theta0 equal to 2.5470705032348633, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2700, 2701, 2702) has theta0 equal to 2.312490940093994, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2701, 2702, 2703) has theta0 equal to 2.4959754943847656, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2702, 2703, 2704) has theta0 equal to 2.2786426544189453, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2703, 2704, 2705) has theta0 equal to 2.3516759872436523, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2709, 2710, 2711) has theta0 equal to 2.286816120147705, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2716, 2717, 2718) has theta0 equal to 2.5148558616638184, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2717, 2718, 2719) has theta0 equal to 2.3267335891723633, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2722, 2723, 2724) has theta0 equal to 2.2932353019714355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2724, 2725, 2726) has theta0 equal to 2.4005579948425293, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2749, 2750, 2751) has theta0 equal to 2.5604758262634277, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2758, 2759, 2760) has theta0 equal to 2.398739814758301, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2763, 2764, 2765) has theta0 equal to 2.3089566230773926, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2769, 2770, 2771) has theta0 equal to 2.3222670555114746, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2775, 2776, 2777) has theta0 equal to 2.284329414367676, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2787, 2788, 2789) has theta0 equal to 2.2796645164489746, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2797, 2798, 2799) has theta0 equal to 2.5085532665252686, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2800, 2801, 2802) has theta0 equal to 2.5340840816497803, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2801, 2802, 2803) has theta0 equal to 2.349975109100342, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2802, 2803, 2804) has theta0 equal to 2.4418365955352783, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2814, 2815, 2816) has theta0 equal to 2.3184213638305664, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2821, 2822, 2823) has theta0 equal to 2.301426649093628, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2823, 2824, 2825) has theta0 equal to 2.311504364013672, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2857, 2858, 2859) has theta0 equal to 2.336792230606079, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2866, 2867, 2868) has theta0 equal to 2.271170139312744, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2869, 2870, 2871) has theta0 equal to 2.3715498447418213, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2872, 2873, 2874) has theta0 equal to 2.404168128967285, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2874, 2875, 2876) has theta0 equal to 2.464022159576416, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2880, 2881, 2882) has theta0 equal to 2.541806697845459, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2882, 2883, 2884) has theta0 equal to 2.51389741897583, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2884, 2885, 2886) has theta0 equal to 2.2896060943603516, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2887, 2888, 2889) has theta0 equal to 2.533395290374756, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2890, 2891, 2892) has theta0 equal to 2.547632932662964, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2891, 2892, 2893) has theta0 equal to 2.312903881072998, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2892, 2893, 2894) has theta0 equal to 2.4963464736938477, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2893, 2894, 2895) has theta0 equal to 2.2786951065063477, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2894, 2895, 2896) has theta0 equal to 2.3515825271606445, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2900, 2901, 2902) has theta0 equal to 2.286383867263794, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2907, 2908, 2909) has theta0 equal to 2.5150036811828613, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2908, 2909, 2910) has theta0 equal to 2.326620101928711, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2913, 2914, 2915) has theta0 equal to 2.2930967807769775, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2915, 2916, 2917) has theta0 equal to 2.40047287940979, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2940, 2941, 2942) has theta0 equal to 2.5606913566589355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2949, 2950, 2951) has theta0 equal to 2.3991587162017822, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2954, 2955, 2956) has theta0 equal to 2.308898448944092, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2960, 2961, 2962) has theta0 equal to 2.3220129013061523, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2966, 2967, 2968) has theta0 equal to 2.2843289375305176, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2978, 2979, 2980) has theta0 equal to 2.279568910598755, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2988, 2989, 2990) has theta0 equal to 2.50836181640625, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2991, 2992, 2993) has theta0 equal to 2.5341267585754395, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2992, 2993, 2994) has theta0 equal to 2.349658489227295, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2993, 2994, 2995) has theta0 equal to 2.441474199295044, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3005, 3006, 3007) has theta0 equal to 2.318450927734375, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3012, 3013, 3014) has theta0 equal to 2.301187753677368, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3014, 3015, 3016) has theta0 equal to 2.3116753101348877, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3048, 3049, 3050) has theta0 equal to 2.3368122577667236, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3057, 3058, 3059) has theta0 equal to 2.271120309829712, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3060, 3061, 3062) has theta0 equal to 2.3717265129089355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3063, 3064, 3065) has theta0 equal to 2.404282569885254, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3065, 3066, 3067) has theta0 equal to 2.4638004302978516, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3071, 3072, 3073) has theta0 equal to 2.541534185409546, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3073, 3074, 3075) has theta0 equal to 2.5139076709747314, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3075, 3076, 3077) has theta0 equal to 2.2893664836883545, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3078, 3079, 3080) has theta0 equal to 2.533906936645508, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3081, 3082, 3083) has theta0 equal to 2.5470705032348633, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3082, 3083, 3084) has theta0 equal to 2.312490940093994, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3083, 3084, 3085) has theta0 equal to 2.4959754943847656, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3084, 3085, 3086) has theta0 equal to 2.2786426544189453, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3085, 3086, 3087) has theta0 equal to 2.3516759872436523, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3091, 3092, 3093) has theta0 equal to 2.286816120147705, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3098, 3099, 3100) has theta0 equal to 2.5148558616638184, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3099, 3100, 3101) has theta0 equal to 2.3267335891723633, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3104, 3105, 3106) has theta0 equal to 2.2932353019714355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3106, 3107, 3108) has theta0 equal to 2.4005579948425293, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3131, 3132, 3133) has theta0 equal to 2.5604758262634277, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3140, 3141, 3142) has theta0 equal to 2.398739814758301, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3145, 3146, 3147) has theta0 equal to 2.3089566230773926, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3151, 3152, 3153) has theta0 equal to 2.3222670555114746, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3157, 3158, 3159) has theta0 equal to 2.284329414367676, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3169, 3170, 3171) has theta0 equal to 2.2796645164489746, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3179, 3180, 3181) has theta0 equal to 2.5085532665252686, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3182, 3183, 3184) has theta0 equal to 2.5340840816497803, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3183, 3184, 3185) has theta0 equal to 2.349975109100342, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3184, 3185, 3186) has theta0 equal to 2.4418365955352783, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3196, 3197, 3198) has theta0 equal to 2.3184213638305664, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3203, 3204, 3205) has theta0 equal to 2.301426649093628, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3205, 3206, 3207) has theta0 equal to 2.311504364013672, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3239, 3240, 3241) has theta0 equal to 2.336792230606079, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3248, 3249, 3250) has theta0 equal to 2.271170139312744, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3251, 3252, 3253) has theta0 equal to 2.3715498447418213, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3254, 3255, 3256) has theta0 equal to 2.404168128967285, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3256, 3257, 3258) has theta0 equal to 2.464022159576416, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3262, 3263, 3264) has theta0 equal to 2.541806697845459, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3264, 3265, 3266) has theta0 equal to 2.51389741897583, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3266, 3267, 3268) has theta0 equal to 2.2896060943603516, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3269, 3270, 3271) has theta0 equal to 2.533395290374756, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3272, 3273, 3274) has theta0 equal to 2.547632932662964, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3273, 3274, 3275) has theta0 equal to 2.312903881072998, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3274, 3275, 3276) has theta0 equal to 2.4963464736938477, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3275, 3276, 3277) has theta0 equal to 2.2786951065063477, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3276, 3277, 3278) has theta0 equal to 2.3515825271606445, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3282, 3283, 3284) has theta0 equal to 2.286383867263794, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3289, 3290, 3291) has theta0 equal to 2.5150036811828613, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3290, 3291, 3292) has theta0 equal to 2.326620101928711, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3295, 3296, 3297) has theta0 equal to 2.2930967807769775, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3297, 3298, 3299) has theta0 equal to 2.40047287940979, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3322, 3323, 3324) has theta0 equal to 2.5606913566589355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3331, 3332, 3333) has theta0 equal to 2.3991587162017822, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3336, 3337, 3338) has theta0 equal to 2.308898448944092, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3342, 3343, 3344) has theta0 equal to 2.3220129013061523, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3348, 3349, 3350) has theta0 equal to 2.2843289375305176, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3360, 3361, 3362) has theta0 equal to 2.279568910598755, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3370, 3371, 3372) has theta0 equal to 2.50836181640625, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3373, 3374, 3375) has theta0 equal to 2.5341267585754395, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3374, 3375, 3376) has theta0 equal to 2.349658489227295, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3375, 3376, 3377) has theta0 equal to 2.441474199295044, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3387, 3388, 3389) has theta0 equal to 2.318450927734375, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3394, 3395, 3396) has theta0 equal to 2.301187753677368, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3396, 3397, 3398) has theta0 equal to 2.3116753101348877, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3430, 3431, 3432) has theta0 equal to 2.3368122577667236, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3439, 3440, 3441) has theta0 equal to 2.271120309829712, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3442, 3443, 3444) has theta0 equal to 2.3717265129089355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3445, 3446, 3447) has theta0 equal to 2.404282569885254, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3447, 3448, 3449) has theta0 equal to 2.4638004302978516, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3453, 3454, 3455) has theta0 equal to 2.541534185409546, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3455, 3456, 3457) has theta0 equal to 2.5139076709747314, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3457, 3458, 3459) has theta0 equal to 2.2893664836883545, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3460, 3461, 3462) has theta0 equal to 2.533906936645508, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3463, 3464, 3465) has theta0 equal to 2.5470705032348633, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3464, 3465, 3466) has theta0 equal to 2.312490940093994, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3465, 3466, 3467) has theta0 equal to 2.4959754943847656, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3466, 3467, 3468) has theta0 equal to 2.2786426544189453, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3467, 3468, 3469) has theta0 equal to 2.3516759872436523, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3473, 3474, 3475) has theta0 equal to 2.286816120147705, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3480, 3481, 3482) has theta0 equal to 2.5148558616638184, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3481, 3482, 3483) has theta0 equal to 2.3267335891723633, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3486, 3487, 3488) has theta0 equal to 2.2932353019714355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3488, 3489, 3490) has theta0 equal to 2.4005579948425293, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3513, 3514, 3515) has theta0 equal to 2.5604758262634277, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3522, 3523, 3524) has theta0 equal to 2.398739814758301, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3527, 3528, 3529) has theta0 equal to 2.3089566230773926, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3533, 3534, 3535) has theta0 equal to 2.3222670555114746, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3539, 3540, 3541) has theta0 equal to 2.284329414367676, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3551, 3552, 3553) has theta0 equal to 2.2796645164489746, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3561, 3562, 3563) has theta0 equal to 2.5085532665252686, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3564, 3565, 3566) has theta0 equal to 2.5340840816497803, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3565, 3566, 3567) has theta0 equal to 2.349975109100342, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3566, 3567, 3568) has theta0 equal to 2.4418365955352783, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3578, 3579, 3580) has theta0 equal to 2.3184213638305664, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3585, 3586, 3587) has theta0 equal to 2.301426649093628, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3587, 3588, 3589) has theta0 equal to 2.311504364013672, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3621, 3622, 3623) has theta0 equal to 2.336792230606079, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3630, 3631, 3632) has theta0 equal to 2.271170139312744, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3633, 3634, 3635) has theta0 equal to 2.3715498447418213, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3636, 3637, 3638) has theta0 equal to 2.404168128967285, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3638, 3639, 3640) has theta0 equal to 2.464022159576416, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3644, 3645, 3646) has theta0 equal to 2.541806697845459, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3646, 3647, 3648) has theta0 equal to 2.51389741897583, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3648, 3649, 3650) has theta0 equal to 2.2896060943603516, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3651, 3652, 3653) has theta0 equal to 2.533395290374756, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3654, 3655, 3656) has theta0 equal to 2.547632932662964, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3655, 3656, 3657) has theta0 equal to 2.312903881072998, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3656, 3657, 3658) has theta0 equal to 2.4963464736938477, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3657, 3658, 3659) has theta0 equal to 2.2786951065063477, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3658, 3659, 3660) has theta0 equal to 2.3515825271606445, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3664, 3665, 3666) has theta0 equal to 2.286383867263794, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3671, 3672, 3673) has theta0 equal to 2.5150036811828613, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3672, 3673, 3674) has theta0 equal to 2.326620101928711, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3677, 3678, 3679) has theta0 equal to 2.2930967807769775, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3679, 3680, 3681) has theta0 equal to 2.40047287940979, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3704, 3705, 3706) has theta0 equal to 2.5606913566589355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3713, 3714, 3715) has theta0 equal to 2.3991587162017822, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3718, 3719, 3720) has theta0 equal to 2.308898448944092, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3724, 3725, 3726) has theta0 equal to 2.3220129013061523, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3730, 3731, 3732) has theta0 equal to 2.2843289375305176, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3742, 3743, 3744) has theta0 equal to 2.279568910598755, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3752, 3753, 3754) has theta0 equal to 2.50836181640625, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3755, 3756, 3757) has theta0 equal to 2.5341267585754395, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3756, 3757, 3758) has theta0 equal to 2.349658489227295, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3757, 3758, 3759) has theta0 equal to 2.441474199295044, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3769, 3770, 3771) has theta0 equal to 2.318450927734375, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3776, 3777, 3778) has theta0 equal to 2.301187753677368, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3778, 3779, 3780) has theta0 equal to 2.3116753101348877, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3812, 3813, 3814) has theta0 equal to 2.3368122577667236, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3821, 3822, 3823) has theta0 equal to 2.271120309829712, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3824, 3825, 3826) has theta0 equal to 2.3717265129089355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3827, 3828, 3829) has theta0 equal to 2.404282569885254, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3829, 3830, 3831) has theta0 equal to 2.4638004302978516, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3835, 3836, 3837) has theta0 equal to 2.541534185409546, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3837, 3838, 3839) has theta0 equal to 2.5139076709747314, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3839, 3840, 3841) has theta0 equal to 2.2893664836883545, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3842, 3843, 3844) has theta0 equal to 2.533906936645508, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3845, 3846, 3847) has theta0 equal to 2.5470705032348633, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3846, 3847, 3848) has theta0 equal to 2.312490940093994, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3847, 3848, 3849) has theta0 equal to 2.4959754943847656, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3848, 3849, 3850) has theta0 equal to 2.2786426544189453, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3849, 3850, 3851) has theta0 equal to 2.3516759872436523, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3855, 3856, 3857) has theta0 equal to 2.286816120147705, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3862, 3863, 3864) has theta0 equal to 2.5148558616638184, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3863, 3864, 3865) has theta0 equal to 2.3267335891723633, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3868, 3869, 3870) has theta0 equal to 2.2932353019714355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3870, 3871, 3872) has theta0 equal to 2.4005579948425293, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3895, 3896, 3897) has theta0 equal to 2.5604758262634277, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3904, 3905, 3906) has theta0 equal to 2.398739814758301, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3909, 3910, 3911) has theta0 equal to 2.3089566230773926, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3915, 3916, 3917) has theta0 equal to 2.3222670555114746, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3921, 3922, 3923) has theta0 equal to 2.284329414367676, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3933, 3934, 3935) has theta0 equal to 2.2796645164489746, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3943, 3944, 3945) has theta0 equal to 2.5085532665252686, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3946, 3947, 3948) has theta0 equal to 2.5340840816497803, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3947, 3948, 3949) has theta0 equal to 2.349975109100342, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3948, 3949, 3950) has theta0 equal to 2.4418365955352783, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3960, 3961, 3962) has theta0 equal to 2.3184213638305664, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3967, 3968, 3969) has theta0 equal to 2.301426649093628, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3969, 3970, 3971) has theta0 equal to 2.311504364013672, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4003, 4004, 4005) has theta0 equal to 2.336792230606079, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4012, 4013, 4014) has theta0 equal to 2.271170139312744, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4015, 4016, 4017) has theta0 equal to 2.3715498447418213, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4018, 4019, 4020) has theta0 equal to 2.404168128967285, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4020, 4021, 4022) has theta0 equal to 2.464022159576416, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4026, 4027, 4028) has theta0 equal to 2.541806697845459, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4028, 4029, 4030) has theta0 equal to 2.51389741897583, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4030, 4031, 4032) has theta0 equal to 2.2896060943603516, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4033, 4034, 4035) has theta0 equal to 2.533395290374756, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4036, 4037, 4038) has theta0 equal to 2.547632932662964, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4037, 4038, 4039) has theta0 equal to 2.312903881072998, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4038, 4039, 4040) has theta0 equal to 2.4963464736938477, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4039, 4040, 4041) has theta0 equal to 2.2786951065063477, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4040, 4041, 4042) has theta0 equal to 2.3515825271606445, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4046, 4047, 4048) has theta0 equal to 2.286383867263794, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4053, 4054, 4055) has theta0 equal to 2.5150036811828613, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4054, 4055, 4056) has theta0 equal to 2.326620101928711, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4059, 4060, 4061) has theta0 equal to 2.2930967807769775, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4061, 4062, 4063) has theta0 equal to 2.40047287940979, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4086, 4087, 4088) has theta0 equal to 2.5606913566589355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4095, 4096, 4097) has theta0 equal to 2.3991587162017822, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4100, 4101, 4102) has theta0 equal to 2.308898448944092, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4106, 4107, 4108) has theta0 equal to 2.3220129013061523, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4112, 4113, 4114) has theta0 equal to 2.2843289375305176, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4124, 4125, 4126) has theta0 equal to 2.279568910598755, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4134, 4135, 4136) has theta0 equal to 2.50836181640625, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4137, 4138, 4139) has theta0 equal to 2.5341267585754395, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4138, 4139, 4140) has theta0 equal to 2.349658489227295, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4139, 4140, 4141) has theta0 equal to 2.441474199295044, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4151, 4152, 4153) has theta0 equal to 2.318450927734375, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4158, 4159, 4160) has theta0 equal to 2.301187753677368, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4160, 4161, 4162) has theta0 equal to 2.3116753101348877, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4194, 4195, 4196) has theta0 equal to 2.3368122577667236, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4203, 4204, 4205) has theta0 equal to 2.271120309829712, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4206, 4207, 4208) has theta0 equal to 2.3717265129089355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4209, 4210, 4211) has theta0 equal to 2.404282569885254, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4211, 4212, 4213) has theta0 equal to 2.4638004302978516, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4217, 4218, 4219) has theta0 equal to 2.541534185409546, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4219, 4220, 4221) has theta0 equal to 2.5139076709747314, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4221, 4222, 4223) has theta0 equal to 2.2893664836883545, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4224, 4225, 4226) has theta0 equal to 2.533906936645508, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4227, 4228, 4229) has theta0 equal to 2.5470705032348633, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4228, 4229, 4230) has theta0 equal to 2.312490940093994, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4229, 4230, 4231) has theta0 equal to 2.4959754943847656, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4230, 4231, 4232) has theta0 equal to 2.2786426544189453, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4231, 4232, 4233) has theta0 equal to 2.3516759872436523, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4237, 4238, 4239) has theta0 equal to 2.286816120147705, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4244, 4245, 4246) has theta0 equal to 2.5148558616638184, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4245, 4246, 4247) has theta0 equal to 2.3267335891723633, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4250, 4251, 4252) has theta0 equal to 2.2932353019714355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4252, 4253, 4254) has theta0 equal to 2.4005579948425293, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4277, 4278, 4279) has theta0 equal to 2.5604758262634277, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4286, 4287, 4288) has theta0 equal to 2.398739814758301, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4291, 4292, 4293) has theta0 equal to 2.3089566230773926, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4297, 4298, 4299) has theta0 equal to 2.3222670555114746, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4303, 4304, 4305) has theta0 equal to 2.284329414367676, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4315, 4316, 4317) has theta0 equal to 2.2796645164489746, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4325, 4326, 4327) has theta0 equal to 2.5085532665252686, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4328, 4329, 4330) has theta0 equal to 2.5340840816497803, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4329, 4330, 4331) has theta0 equal to 2.349975109100342, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4330, 4331, 4332) has theta0 equal to 2.4418365955352783, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4342, 4343, 4344) has theta0 equal to 2.3184213638305664, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4349, 4350, 4351) has theta0 equal to 2.301426649093628, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4351, 4352, 4353) has theta0 equal to 2.311504364013672, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4385, 4386, 4387) has theta0 equal to 2.336792230606079, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4394, 4395, 4396) has theta0 equal to 2.271170139312744, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4397, 4398, 4399) has theta0 equal to 2.3715498447418213, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4400, 4401, 4402) has theta0 equal to 2.404168128967285, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4402, 4403, 4404) has theta0 equal to 2.464022159576416, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4408, 4409, 4410) has theta0 equal to 2.541806697845459, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4410, 4411, 4412) has theta0 equal to 2.51389741897583, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4412, 4413, 4414) has theta0 equal to 2.2896060943603516, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4415, 4416, 4417) has theta0 equal to 2.533395290374756, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4418, 4419, 4420) has theta0 equal to 2.547632932662964, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4419, 4420, 4421) has theta0 equal to 2.312903881072998, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4420, 4421, 4422) has theta0 equal to 2.4963464736938477, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4421, 4422, 4423) has theta0 equal to 2.2786951065063477, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4422, 4423, 4424) has theta0 equal to 2.3515825271606445, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4428, 4429, 4430) has theta0 equal to 2.286383867263794, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4435, 4436, 4437) has theta0 equal to 2.5150036811828613, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4436, 4437, 4438) has theta0 equal to 2.326620101928711, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4441, 4442, 4443) has theta0 equal to 2.2930967807769775, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4443, 4444, 4445) has theta0 equal to 2.40047287940979, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4468, 4469, 4470) has theta0 equal to 2.5606913566589355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4477, 4478, 4479) has theta0 equal to 2.3991587162017822, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4482, 4483, 4484) has theta0 equal to 2.308898448944092, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4488, 4489, 4490) has theta0 equal to 2.3220129013061523, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4494, 4495, 4496) has theta0 equal to 2.2843289375305176, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4506, 4507, 4508) has theta0 equal to 2.279568910598755, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4516, 4517, 4518) has theta0 equal to 2.50836181640625, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4519, 4520, 4521) has theta0 equal to 2.5341267585754395, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4520, 4521, 4522) has theta0 equal to 2.349658489227295, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4521, 4522, 4523) has theta0 equal to 2.441474199295044, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4533, 4534, 4535) has theta0 equal to 2.318450927734375, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4540, 4541, 4542) has theta0 equal to 2.301187753677368, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4542, 4543, 4544) has theta0 equal to 2.3116753101348877, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4576, 4577, 4578) has theta0 equal to 2.3368122577667236, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4585, 4586, 4587) has theta0 equal to 2.271120309829712, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4588, 4589, 4590) has theta0 equal to 2.3717265129089355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4591, 4592, 4593) has theta0 equal to 2.404282569885254, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4593, 4594, 4595) has theta0 equal to 2.4638004302978516, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4599, 4600, 4601) has theta0 equal to 2.541534185409546, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4601, 4602, 4603) has theta0 equal to 2.5139076709747314, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4603, 4604, 4605) has theta0 equal to 2.2893664836883545, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4606, 4607, 4608) has theta0 equal to 2.533906936645508, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4609, 4610, 4611) has theta0 equal to 2.5470705032348633, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4610, 4611, 4612) has theta0 equal to 2.312490940093994, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4611, 4612, 4613) has theta0 equal to 2.4959754943847656, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4612, 4613, 4614) has theta0 equal to 2.2786426544189453, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4613, 4614, 4615) has theta0 equal to 2.3516759872436523, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4619, 4620, 4621) has theta0 equal to 2.286816120147705, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4626, 4627, 4628) has theta0 equal to 2.5148558616638184, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4627, 4628, 4629) has theta0 equal to 2.3267335891723633, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4632, 4633, 4634) has theta0 equal to 2.2932353019714355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4634, 4635, 4636) has theta0 equal to 2.4005579948425293, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4659, 4660, 4661) has theta0 equal to 2.5604758262634277, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4668, 4669, 4670) has theta0 equal to 2.398739814758301, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4673, 4674, 4675) has theta0 equal to 2.3089566230773926, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4679, 4680, 4681) has theta0 equal to 2.3222670555114746, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4685, 4686, 4687) has theta0 equal to 2.284329414367676, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4697, 4698, 4699) has theta0 equal to 2.2796645164489746, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4707, 4708, 4709) has theta0 equal to 2.5085532665252686, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4710, 4711, 4712) has theta0 equal to 2.5340840816497803, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4711, 4712, 4713) has theta0 equal to 2.349975109100342, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4712, 4713, 4714) has theta0 equal to 2.4418365955352783, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4724, 4725, 4726) has theta0 equal to 2.3184213638305664, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4731, 4732, 4733) has theta0 equal to 2.301426649093628, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4733, 4734, 4735) has theta0 equal to 2.311504364013672, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4767, 4768, 4769) has theta0 equal to 2.336792230606079, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4776, 4777, 4778) has theta0 equal to 2.271170139312744, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4779, 4780, 4781) has theta0 equal to 2.3715498447418213, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4782, 4783, 4784) has theta0 equal to 2.404168128967285, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4784, 4785, 4786) has theta0 equal to 2.464022159576416, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4790, 4791, 4792) has theta0 equal to 2.541806697845459, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4792, 4793, 4794) has theta0 equal to 2.51389741897583, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4794, 4795, 4796) has theta0 equal to 2.2896060943603516, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4797, 4798, 4799) has theta0 equal to 2.533395290374756, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4800, 4801, 4802) has theta0 equal to 2.547632932662964, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4801, 4802, 4803) has theta0 equal to 2.312903881072998, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4802, 4803, 4804) has theta0 equal to 2.4963464736938477, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4803, 4804, 4805) has theta0 equal to 2.2786951065063477, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4804, 4805, 4806) has theta0 equal to 2.3515825271606445, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4810, 4811, 4812) has theta0 equal to 2.286383867263794, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4817, 4818, 4819) has theta0 equal to 2.5150036811828613, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4818, 4819, 4820) has theta0 equal to 2.326620101928711, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4823, 4824, 4825) has theta0 equal to 2.2930967807769775, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4825, 4826, 4827) has theta0 equal to 2.40047287940979, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4850, 4851, 4852) has theta0 equal to 2.5606913566589355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4859, 4860, 4861) has theta0 equal to 2.3991587162017822, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4864, 4865, 4866) has theta0 equal to 2.308898448944092, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4870, 4871, 4872) has theta0 equal to 2.3220129013061523, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4876, 4877, 4878) has theta0 equal to 2.2843289375305176, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4888, 4889, 4890) has theta0 equal to 2.279568910598755, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4898, 4899, 4900) has theta0 equal to 2.50836181640625, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4901, 4902, 4903) has theta0 equal to 2.5341267585754395, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4902, 4903, 4904) has theta0 equal to 2.349658489227295, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4903, 4904, 4905) has theta0 equal to 2.441474199295044, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4915, 4916, 4917) has theta0 equal to 2.318450927734375, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4922, 4923, 4924) has theta0 equal to 2.301187753677368, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4924, 4925, 4926) has theta0 equal to 2.3116753101348877, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4958, 4959, 4960) has theta0 equal to 2.3368122577667236, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4967, 4968, 4969) has theta0 equal to 2.271120309829712, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4970, 4971, 4972) has theta0 equal to 2.3717265129089355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4973, 4974, 4975) has theta0 equal to 2.404282569885254, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4975, 4976, 4977) has theta0 equal to 2.4638004302978516, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4981, 4982, 4983) has theta0 equal to 2.541534185409546, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4983, 4984, 4985) has theta0 equal to 2.5139076709747314, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4985, 4986, 4987) has theta0 equal to 2.2893664836883545, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4988, 4989, 4990) has theta0 equal to 2.533906936645508, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4991, 4992, 4993) has theta0 equal to 2.5470705032348633, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4992, 4993, 4994) has theta0 equal to 2.312490940093994, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4993, 4994, 4995) has theta0 equal to 2.4959754943847656, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4994, 4995, 4996) has theta0 equal to 2.2786426544189453, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4995, 4996, 4997) has theta0 equal to 2.3516759872436523, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5001, 5002, 5003) has theta0 equal to 2.286816120147705, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5008, 5009, 5010) has theta0 equal to 2.5148558616638184, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5009, 5010, 5011) has theta0 equal to 2.3267335891723633, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5014, 5015, 5016) has theta0 equal to 2.2932353019714355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5016, 5017, 5018) has theta0 equal to 2.4005579948425293, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5041, 5042, 5043) has theta0 equal to 2.5604758262634277, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5050, 5051, 5052) has theta0 equal to 2.398739814758301, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5055, 5056, 5057) has theta0 equal to 2.3089566230773926, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5061, 5062, 5063) has theta0 equal to 2.3222670555114746, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5067, 5068, 5069) has theta0 equal to 2.284329414367676, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5079, 5080, 5081) has theta0 equal to 2.2796645164489746, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5089, 5090, 5091) has theta0 equal to 2.5085532665252686, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5092, 5093, 5094) has theta0 equal to 2.5340840816497803, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5093, 5094, 5095) has theta0 equal to 2.349975109100342, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5094, 5095, 5096) has theta0 equal to 2.4418365955352783, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5106, 5107, 5108) has theta0 equal to 2.3184213638305664, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5113, 5114, 5115) has theta0 equal to 2.301426649093628, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5115, 5116, 5117) has theta0 equal to 2.311504364013672, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5149, 5150, 5151) has theta0 equal to 2.336792230606079, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5158, 5159, 5160) has theta0 equal to 2.271170139312744, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5161, 5162, 5163) has theta0 equal to 2.3715498447418213, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5164, 5165, 5166) has theta0 equal to 2.404168128967285, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5166, 5167, 5168) has theta0 equal to 2.464022159576416, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5172, 5173, 5174) has theta0 equal to 2.541806697845459, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5174, 5175, 5176) has theta0 equal to 2.51389741897583, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5176, 5177, 5178) has theta0 equal to 2.2896060943603516, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5179, 5180, 5181) has theta0 equal to 2.533395290374756, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5182, 5183, 5184) has theta0 equal to 2.547632932662964, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5183, 5184, 5185) has theta0 equal to 2.312903881072998, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5184, 5185, 5186) has theta0 equal to 2.4963464736938477, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5185, 5186, 5187) has theta0 equal to 2.2786951065063477, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5186, 5187, 5188) has theta0 equal to 2.3515825271606445, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5192, 5193, 5194) has theta0 equal to 2.286383867263794, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5199, 5200, 5201) has theta0 equal to 2.5150036811828613, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5200, 5201, 5202) has theta0 equal to 2.326620101928711, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5205, 5206, 5207) has theta0 equal to 2.2930967807769775, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5207, 5208, 5209) has theta0 equal to 2.40047287940979, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5232, 5233, 5234) has theta0 equal to 2.5606913566589355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5241, 5242, 5243) has theta0 equal to 2.3991587162017822, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5246, 5247, 5248) has theta0 equal to 2.308898448944092, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5252, 5253, 5254) has theta0 equal to 2.3220129013061523, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5258, 5259, 5260) has theta0 equal to 2.2843289375305176, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5270, 5271, 5272) has theta0 equal to 2.279568910598755, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5280, 5281, 5282) has theta0 equal to 2.50836181640625, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5283, 5284, 5285) has theta0 equal to 2.5341267585754395, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5284, 5285, 5286) has theta0 equal to 2.349658489227295, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5285, 5286, 5287) has theta0 equal to 2.441474199295044, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5297, 5298, 5299) has theta0 equal to 2.318450927734375, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5304, 5305, 5306) has theta0 equal to 2.301187753677368, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5306, 5307, 5308) has theta0 equal to 2.3116753101348877, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5340, 5341, 5342) has theta0 equal to 2.3368122577667236, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5349, 5350, 5351) has theta0 equal to 2.271120309829712, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5352, 5353, 5354) has theta0 equal to 2.3717265129089355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5355, 5356, 5357) has theta0 equal to 2.404282569885254, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5357, 5358, 5359) has theta0 equal to 2.4638004302978516, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5363, 5364, 5365) has theta0 equal to 2.541534185409546, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5365, 5366, 5367) has theta0 equal to 2.5139076709747314, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5367, 5368, 5369) has theta0 equal to 2.2893664836883545, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5370, 5371, 5372) has theta0 equal to 2.533906936645508, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5373, 5374, 5375) has theta0 equal to 2.5470705032348633, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5374, 5375, 5376) has theta0 equal to 2.312490940093994, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5375, 5376, 5377) has theta0 equal to 2.4959754943847656, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5376, 5377, 5378) has theta0 equal to 2.2786426544189453, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5377, 5378, 5379) has theta0 equal to 2.3516759872436523, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5383, 5384, 5385) has theta0 equal to 2.286816120147705, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5390, 5391, 5392) has theta0 equal to 2.5148558616638184, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5391, 5392, 5393) has theta0 equal to 2.3267335891723633, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5396, 5397, 5398) has theta0 equal to 2.2932353019714355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5398, 5399, 5400) has theta0 equal to 2.4005579948425293, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5423, 5424, 5425) has theta0 equal to 2.5604758262634277, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5432, 5433, 5434) has theta0 equal to 2.398739814758301, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5437, 5438, 5439) has theta0 equal to 2.3089566230773926, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5443, 5444, 5445) has theta0 equal to 2.3222670555114746, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5449, 5450, 5451) has theta0 equal to 2.284329414367676, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5461, 5462, 5463) has theta0 equal to 2.2796645164489746, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5471, 5472, 5473) has theta0 equal to 2.5085532665252686, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5474, 5475, 5476) has theta0 equal to 2.5340840816497803, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5475, 5476, 5477) has theta0 equal to 2.349975109100342, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5476, 5477, 5478) has theta0 equal to 2.4418365955352783, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5488, 5489, 5490) has theta0 equal to 2.3184213638305664, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5495, 5496, 5497) has theta0 equal to 2.301426649093628, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5497, 5498, 5499) has theta0 equal to 2.311504364013672, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5531, 5532, 5533) has theta0 equal to 2.336792230606079, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5540, 5541, 5542) has theta0 equal to 2.271170139312744, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5543, 5544, 5545) has theta0 equal to 2.3715498447418213, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5546, 5547, 5548) has theta0 equal to 2.404168128967285, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5548, 5549, 5550) has theta0 equal to 2.464022159576416, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5554, 5555, 5556) has theta0 equal to 2.541806697845459, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5556, 5557, 5558) has theta0 equal to 2.51389741897583, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5558, 5559, 5560) has theta0 equal to 2.2896060943603516, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5561, 5562, 5563) has theta0 equal to 2.533395290374756, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5564, 5565, 5566) has theta0 equal to 2.547632932662964, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5565, 5566, 5567) has theta0 equal to 2.312903881072998, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5566, 5567, 5568) has theta0 equal to 2.4963464736938477, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5567, 5568, 5569) has theta0 equal to 2.2786951065063477, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5568, 5569, 5570) has theta0 equal to 2.3515825271606445, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5574, 5575, 5576) has theta0 equal to 2.286383867263794, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5581, 5582, 5583) has theta0 equal to 2.5150036811828613, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5582, 5583, 5584) has theta0 equal to 2.326620101928711, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5587, 5588, 5589) has theta0 equal to 2.2930967807769775, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5589, 5590, 5591) has theta0 equal to 2.40047287940979, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5614, 5615, 5616) has theta0 equal to 2.5606913566589355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5623, 5624, 5625) has theta0 equal to 2.3991587162017822, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5628, 5629, 5630) has theta0 equal to 2.308898448944092, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5634, 5635, 5636) has theta0 equal to 2.3220129013061523, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5640, 5641, 5642) has theta0 equal to 2.2843289375305176, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5652, 5653, 5654) has theta0 equal to 2.279568910598755, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5662, 5663, 5664) has theta0 equal to 2.50836181640625, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5665, 5666, 5667) has theta0 equal to 2.5341267585754395, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5666, 5667, 5668) has theta0 equal to 2.349658489227295, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5667, 5668, 5669) has theta0 equal to 2.441474199295044, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5679, 5680, 5681) has theta0 equal to 2.318450927734375, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5686, 5687, 5688) has theta0 equal to 2.301187753677368, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5688, 5689, 5690) has theta0 equal to 2.3116753101348877, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5722, 5723, 5724) has theta0 equal to 2.3368122577667236, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5731, 5732, 5733) has theta0 equal to 2.271120309829712, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5734, 5735, 5736) has theta0 equal to 2.3717265129089355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5737, 5738, 5739) has theta0 equal to 2.404282569885254, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5739, 5740, 5741) has theta0 equal to 2.4638004302978516, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5745, 5746, 5747) has theta0 equal to 2.541534185409546, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5747, 5748, 5749) has theta0 equal to 2.5139076709747314, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5749, 5750, 5751) has theta0 equal to 2.2893664836883545, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5752, 5753, 5754) has theta0 equal to 2.533906936645508, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5755, 5756, 5757) has theta0 equal to 2.5470705032348633, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5756, 5757, 5758) has theta0 equal to 2.312490940093994, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5757, 5758, 5759) has theta0 equal to 2.4959754943847656, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5758, 5759, 5760) has theta0 equal to 2.2786426544189453, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5759, 5760, 5761) has theta0 equal to 2.3516759872436523, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5765, 5766, 5767) has theta0 equal to 2.286816120147705, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5772, 5773, 5774) has theta0 equal to 2.5148558616638184, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5773, 5774, 5775) has theta0 equal to 2.3267335891723633, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5778, 5779, 5780) has theta0 equal to 2.2932353019714355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5780, 5781, 5782) has theta0 equal to 2.4005579948425293, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5805, 5806, 5807) has theta0 equal to 2.5604758262634277, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5814, 5815, 5816) has theta0 equal to 2.398739814758301, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5819, 5820, 5821) has theta0 equal to 2.3089566230773926, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5825, 5826, 5827) has theta0 equal to 2.3222670555114746, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5831, 5832, 5833) has theta0 equal to 2.284329414367676, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5843, 5844, 5845) has theta0 equal to 2.2796645164489746, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5853, 5854, 5855) has theta0 equal to 2.5085532665252686, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5856, 5857, 5858) has theta0 equal to 2.5340840816497803, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5857, 5858, 5859) has theta0 equal to 2.349975109100342, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5858, 5859, 5860) has theta0 equal to 2.4418365955352783, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5870, 5871, 5872) has theta0 equal to 2.3184213638305664, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5877, 5878, 5879) has theta0 equal to 2.301426649093628, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5879, 5880, 5881) has theta0 equal to 2.311504364013672, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5913, 5914, 5915) has theta0 equal to 2.336792230606079, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5922, 5923, 5924) has theta0 equal to 2.271170139312744, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5925, 5926, 5927) has theta0 equal to 2.3715498447418213, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5928, 5929, 5930) has theta0 equal to 2.404168128967285, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5930, 5931, 5932) has theta0 equal to 2.464022159576416, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5936, 5937, 5938) has theta0 equal to 2.541806697845459, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5938, 5939, 5940) has theta0 equal to 2.51389741897583, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5940, 5941, 5942) has theta0 equal to 2.2896060943603516, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5943, 5944, 5945) has theta0 equal to 2.533395290374756, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5946, 5947, 5948) has theta0 equal to 2.547632932662964, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5947, 5948, 5949) has theta0 equal to 2.312903881072998, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5948, 5949, 5950) has theta0 equal to 2.4963464736938477, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5949, 5950, 5951) has theta0 equal to 2.2786951065063477, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5950, 5951, 5952) has theta0 equal to 2.3515825271606445, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5956, 5957, 5958) has theta0 equal to 2.286383867263794, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5963, 5964, 5965) has theta0 equal to 2.5150036811828613, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5964, 5965, 5966) has theta0 equal to 2.326620101928711, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5969, 5970, 5971) has theta0 equal to 2.2930967807769775, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5971, 5972, 5973) has theta0 equal to 2.40047287940979, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5996, 5997, 5998) has theta0 equal to 2.5606913566589355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6005, 6006, 6007) has theta0 equal to 2.3991587162017822, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6010, 6011, 6012) has theta0 equal to 2.308898448944092, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6016, 6017, 6018) has theta0 equal to 2.3220129013061523, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6022, 6023, 6024) has theta0 equal to 2.2843289375305176, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6034, 6035, 6036) has theta0 equal to 2.279568910598755, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6044, 6045, 6046) has theta0 equal to 2.50836181640625, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6047, 6048, 6049) has theta0 equal to 2.5341267585754395, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6048, 6049, 6050) has theta0 equal to 2.349658489227295, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6049, 6050, 6051) has theta0 equal to 2.441474199295044, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6061, 6062, 6063) has theta0 equal to 2.318450927734375, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6068, 6069, 6070) has theta0 equal to 2.301187753677368, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6070, 6071, 6072) has theta0 equal to 2.3116753101348877, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6104, 6105, 6106) has theta0 equal to 2.3368122577667236, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6113, 6114, 6115) has theta0 equal to 2.271120309829712, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6116, 6117, 6118) has theta0 equal to 2.3717265129089355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6119, 6120, 6121) has theta0 equal to 2.404282569885254, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6121, 6122, 6123) has theta0 equal to 2.4638004302978516, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6127, 6128, 6129) has theta0 equal to 2.541534185409546, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6129, 6130, 6131) has theta0 equal to 2.5139076709747314, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6131, 6132, 6133) has theta0 equal to 2.2893664836883545, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6134, 6135, 6136) has theta0 equal to 2.533906936645508, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6137, 6138, 6139) has theta0 equal to 2.5470705032348633, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6138, 6139, 6140) has theta0 equal to 2.312490940093994, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6139, 6140, 6141) has theta0 equal to 2.4959754943847656, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6140, 6141, 6142) has theta0 equal to 2.2786426544189453, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6141, 6142, 6143) has theta0 equal to 2.3516759872436523, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6147, 6148, 6149) has theta0 equal to 2.286816120147705, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6154, 6155, 6156) has theta0 equal to 2.5148558616638184, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6155, 6156, 6157) has theta0 equal to 2.3267335891723633, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6160, 6161, 6162) has theta0 equal to 2.2932353019714355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6162, 6163, 6164) has theta0 equal to 2.4005579948425293, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6187, 6188, 6189) has theta0 equal to 2.5604758262634277, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6196, 6197, 6198) has theta0 equal to 2.398739814758301, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6201, 6202, 6203) has theta0 equal to 2.3089566230773926, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6207, 6208, 6209) has theta0 equal to 2.3222670555114746, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6213, 6214, 6215) has theta0 equal to 2.284329414367676, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6225, 6226, 6227) has theta0 equal to 2.2796645164489746, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6235, 6236, 6237) has theta0 equal to 2.5085532665252686, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6238, 6239, 6240) has theta0 equal to 2.5340840816497803, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6239, 6240, 6241) has theta0 equal to 2.349975109100342, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6240, 6241, 6242) has theta0 equal to 2.4418365955352783, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6252, 6253, 6254) has theta0 equal to 2.3184213638305664, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6259, 6260, 6261) has theta0 equal to 2.301426649093628, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6261, 6262, 6263) has theta0 equal to 2.311504364013672, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6295, 6296, 6297) has theta0 equal to 2.336792230606079, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6304, 6305, 6306) has theta0 equal to 2.271170139312744, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6307, 6308, 6309) has theta0 equal to 2.3715498447418213, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6310, 6311, 6312) has theta0 equal to 2.404168128967285, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6312, 6313, 6314) has theta0 equal to 2.464022159576416, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6318, 6319, 6320) has theta0 equal to 2.541806697845459, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6320, 6321, 6322) has theta0 equal to 2.51389741897583, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6322, 6323, 6324) has theta0 equal to 2.2896060943603516, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6325, 6326, 6327) has theta0 equal to 2.533395290374756, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6328, 6329, 6330) has theta0 equal to 2.547632932662964, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6329, 6330, 6331) has theta0 equal to 2.312903881072998, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6330, 6331, 6332) has theta0 equal to 2.4963464736938477, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6331, 6332, 6333) has theta0 equal to 2.2786951065063477, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6332, 6333, 6334) has theta0 equal to 2.3515825271606445, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6338, 6339, 6340) has theta0 equal to 2.286383867263794, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6345, 6346, 6347) has theta0 equal to 2.5150036811828613, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6346, 6347, 6348) has theta0 equal to 2.326620101928711, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6351, 6352, 6353) has theta0 equal to 2.2930967807769775, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6353, 6354, 6355) has theta0 equal to 2.40047287940979, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6378, 6379, 6380) has theta0 equal to 2.5606913566589355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6387, 6388, 6389) has theta0 equal to 2.3991587162017822, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6392, 6393, 6394) has theta0 equal to 2.308898448944092, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6398, 6399, 6400) has theta0 equal to 2.3220129013061523, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6404, 6405, 6406) has theta0 equal to 2.2843289375305176, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6416, 6417, 6418) has theta0 equal to 2.279568910598755, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6426, 6427, 6428) has theta0 equal to 2.50836181640625, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6429, 6430, 6431) has theta0 equal to 2.5341267585754395, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6430, 6431, 6432) has theta0 equal to 2.349658489227295, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6431, 6432, 6433) has theta0 equal to 2.441474199295044, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6443, 6444, 6445) has theta0 equal to 2.318450927734375, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6450, 6451, 6452) has theta0 equal to 2.301187753677368, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6452, 6453, 6454) has theta0 equal to 2.3116753101348877, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6486, 6487, 6488) has theta0 equal to 2.3368122577667236, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6495, 6496, 6497) has theta0 equal to 2.271120309829712, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6498, 6499, 6500) has theta0 equal to 2.3717265129089355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6501, 6502, 6503) has theta0 equal to 2.404282569885254, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6503, 6504, 6505) has theta0 equal to 2.4638004302978516, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6509, 6510, 6511) has theta0 equal to 2.541534185409546, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6511, 6512, 6513) has theta0 equal to 2.5139076709747314, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6513, 6514, 6515) has theta0 equal to 2.2893664836883545, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6516, 6517, 6518) has theta0 equal to 2.533906936645508, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6519, 6520, 6521) has theta0 equal to 2.5470705032348633, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6520, 6521, 6522) has theta0 equal to 2.312490940093994, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6521, 6522, 6523) has theta0 equal to 2.4959754943847656, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6522, 6523, 6524) has theta0 equal to 2.2786426544189453, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6523, 6524, 6525) has theta0 equal to 2.3516759872436523, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6529, 6530, 6531) has theta0 equal to 2.286816120147705, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6536, 6537, 6538) has theta0 equal to 2.5148558616638184, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6537, 6538, 6539) has theta0 equal to 2.3267335891723633, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6542, 6543, 6544) has theta0 equal to 2.2932353019714355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6544, 6545, 6546) has theta0 equal to 2.4005579948425293, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6569, 6570, 6571) has theta0 equal to 2.5604758262634277, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6578, 6579, 6580) has theta0 equal to 2.398739814758301, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6583, 6584, 6585) has theta0 equal to 2.3089566230773926, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6589, 6590, 6591) has theta0 equal to 2.3222670555114746, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6595, 6596, 6597) has theta0 equal to 2.284329414367676, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6607, 6608, 6609) has theta0 equal to 2.2796645164489746, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6617, 6618, 6619) has theta0 equal to 2.5085532665252686, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6620, 6621, 6622) has theta0 equal to 2.5340840816497803, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6621, 6622, 6623) has theta0 equal to 2.349975109100342, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6622, 6623, 6624) has theta0 equal to 2.4418365955352783, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6634, 6635, 6636) has theta0 equal to 2.3184213638305664, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6641, 6642, 6643) has theta0 equal to 2.301426649093628, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6643, 6644, 6645) has theta0 equal to 2.311504364013672, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6677, 6678, 6679) has theta0 equal to 2.336792230606079, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6686, 6687, 6688) has theta0 equal to 2.271170139312744, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6689, 6690, 6691) has theta0 equal to 2.3715498447418213, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6692, 6693, 6694) has theta0 equal to 2.404168128967285, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6694, 6695, 6696) has theta0 equal to 2.464022159576416, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6700, 6701, 6702) has theta0 equal to 2.541806697845459, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6702, 6703, 6704) has theta0 equal to 2.51389741897583, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6704, 6705, 6706) has theta0 equal to 2.2896060943603516, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6707, 6708, 6709) has theta0 equal to 2.533395290374756, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6710, 6711, 6712) has theta0 equal to 2.547632932662964, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6711, 6712, 6713) has theta0 equal to 2.312903881072998, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6712, 6713, 6714) has theta0 equal to 2.4963464736938477, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6713, 6714, 6715) has theta0 equal to 2.2786951065063477, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6714, 6715, 6716) has theta0 equal to 2.3515825271606445, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6720, 6721, 6722) has theta0 equal to 2.286383867263794, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6727, 6728, 6729) has theta0 equal to 2.5150036811828613, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6728, 6729, 6730) has theta0 equal to 2.326620101928711, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6733, 6734, 6735) has theta0 equal to 2.2930967807769775, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6735, 6736, 6737) has theta0 equal to 2.40047287940979, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6760, 6761, 6762) has theta0 equal to 2.5606913566589355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6769, 6770, 6771) has theta0 equal to 2.3991587162017822, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6774, 6775, 6776) has theta0 equal to 2.308898448944092, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6780, 6781, 6782) has theta0 equal to 2.3220129013061523, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6786, 6787, 6788) has theta0 equal to 2.2843289375305176, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6798, 6799, 6800) has theta0 equal to 2.279568910598755, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6808, 6809, 6810) has theta0 equal to 2.50836181640625, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6811, 6812, 6813) has theta0 equal to 2.5341267585754395, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6812, 6813, 6814) has theta0 equal to 2.349658489227295, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6813, 6814, 6815) has theta0 equal to 2.441474199295044, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6825, 6826, 6827) has theta0 equal to 2.318450927734375, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6832, 6833, 6834) has theta0 equal to 2.301187753677368, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6834, 6835, 6836) has theta0 equal to 2.3116753101348877, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6868, 6869, 6870) has theta0 equal to 2.3368122577667236, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6877, 6878, 6879) has theta0 equal to 2.271120309829712, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6880, 6881, 6882) has theta0 equal to 2.3717265129089355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6883, 6884, 6885) has theta0 equal to 2.404282569885254, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6885, 6886, 6887) has theta0 equal to 2.4638004302978516, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6891, 6892, 6893) has theta0 equal to 2.541534185409546, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6893, 6894, 6895) has theta0 equal to 2.5139076709747314, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6895, 6896, 6897) has theta0 equal to 2.2893664836883545, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6898, 6899, 6900) has theta0 equal to 2.533906936645508, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6901, 6902, 6903) has theta0 equal to 2.5470705032348633, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6902, 6903, 6904) has theta0 equal to 2.312490940093994, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6903, 6904, 6905) has theta0 equal to 2.4959754943847656, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6904, 6905, 6906) has theta0 equal to 2.2786426544189453, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6905, 6906, 6907) has theta0 equal to 2.3516759872436523, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6911, 6912, 6913) has theta0 equal to 2.286816120147705, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6918, 6919, 6920) has theta0 equal to 2.5148558616638184, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6919, 6920, 6921) has theta0 equal to 2.3267335891723633, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6924, 6925, 6926) has theta0 equal to 2.2932353019714355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6926, 6927, 6928) has theta0 equal to 2.4005579948425293, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6951, 6952, 6953) has theta0 equal to 2.5604758262634277, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6960, 6961, 6962) has theta0 equal to 2.398739814758301, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6965, 6966, 6967) has theta0 equal to 2.3089566230773926, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6971, 6972, 6973) has theta0 equal to 2.3222670555114746, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6977, 6978, 6979) has theta0 equal to 2.284329414367676, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6989, 6990, 6991) has theta0 equal to 2.2796645164489746, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6999, 7000, 7001) has theta0 equal to 2.5085532665252686, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7002, 7003, 7004) has theta0 equal to 2.5340840816497803, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7003, 7004, 7005) has theta0 equal to 2.349975109100342, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7004, 7005, 7006) has theta0 equal to 2.4418365955352783, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7016, 7017, 7018) has theta0 equal to 2.3184213638305664, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7023, 7024, 7025) has theta0 equal to 2.301426649093628, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7025, 7026, 7027) has theta0 equal to 2.311504364013672, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7059, 7060, 7061) has theta0 equal to 2.336792230606079, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7068, 7069, 7070) has theta0 equal to 2.271170139312744, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7071, 7072, 7073) has theta0 equal to 2.3715498447418213, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7074, 7075, 7076) has theta0 equal to 2.404168128967285, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7076, 7077, 7078) has theta0 equal to 2.464022159576416, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7082, 7083, 7084) has theta0 equal to 2.541806697845459, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7084, 7085, 7086) has theta0 equal to 2.51389741897583, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7086, 7087, 7088) has theta0 equal to 2.2896060943603516, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7089, 7090, 7091) has theta0 equal to 2.533395290374756, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7092, 7093, 7094) has theta0 equal to 2.547632932662964, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7093, 7094, 7095) has theta0 equal to 2.312903881072998, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7094, 7095, 7096) has theta0 equal to 2.4963464736938477, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7095, 7096, 7097) has theta0 equal to 2.2786951065063477, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7096, 7097, 7098) has theta0 equal to 2.3515825271606445, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7102, 7103, 7104) has theta0 equal to 2.286383867263794, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7109, 7110, 7111) has theta0 equal to 2.5150036811828613, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7110, 7111, 7112) has theta0 equal to 2.326620101928711, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7115, 7116, 7117) has theta0 equal to 2.2930967807769775, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7117, 7118, 7119) has theta0 equal to 2.40047287940979, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7142, 7143, 7144) has theta0 equal to 2.5606913566589355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7151, 7152, 7153) has theta0 equal to 2.3991587162017822, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7156, 7157, 7158) has theta0 equal to 2.308898448944092, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7162, 7163, 7164) has theta0 equal to 2.3220129013061523, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7168, 7169, 7170) has theta0 equal to 2.2843289375305176, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7180, 7181, 7182) has theta0 equal to 2.279568910598755, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7190, 7191, 7192) has theta0 equal to 2.50836181640625, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7193, 7194, 7195) has theta0 equal to 2.5341267585754395, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7194, 7195, 7196) has theta0 equal to 2.349658489227295, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7195, 7196, 7197) has theta0 equal to 2.441474199295044, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7207, 7208, 7209) has theta0 equal to 2.318450927734375, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7214, 7215, 7216) has theta0 equal to 2.301187753677368, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7216, 7217, 7218) has theta0 equal to 2.3116753101348877, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7250, 7251, 7252) has theta0 equal to 2.3368122577667236, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7259, 7260, 7261) has theta0 equal to 2.271120309829712, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7262, 7263, 7264) has theta0 equal to 2.3717265129089355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7265, 7266, 7267) has theta0 equal to 2.404282569885254, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7267, 7268, 7269) has theta0 equal to 2.4638004302978516, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7273, 7274, 7275) has theta0 equal to 2.541534185409546, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7275, 7276, 7277) has theta0 equal to 2.5139076709747314, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7277, 7278, 7279) has theta0 equal to 2.2893664836883545, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7280, 7281, 7282) has theta0 equal to 2.533906936645508, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7283, 7284, 7285) has theta0 equal to 2.5470705032348633, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7284, 7285, 7286) has theta0 equal to 2.312490940093994, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7285, 7286, 7287) has theta0 equal to 2.4959754943847656, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7286, 7287, 7288) has theta0 equal to 2.2786426544189453, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7287, 7288, 7289) has theta0 equal to 2.3516759872436523, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7293, 7294, 7295) has theta0 equal to 2.286816120147705, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7300, 7301, 7302) has theta0 equal to 2.5148558616638184, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7301, 7302, 7303) has theta0 equal to 2.3267335891723633, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7306, 7307, 7308) has theta0 equal to 2.2932353019714355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7308, 7309, 7310) has theta0 equal to 2.4005579948425293, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7333, 7334, 7335) has theta0 equal to 2.5604758262634277, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7342, 7343, 7344) has theta0 equal to 2.398739814758301, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7347, 7348, 7349) has theta0 equal to 2.3089566230773926, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7353, 7354, 7355) has theta0 equal to 2.3222670555114746, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7359, 7360, 7361) has theta0 equal to 2.284329414367676, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7371, 7372, 7373) has theta0 equal to 2.2796645164489746, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7381, 7382, 7383) has theta0 equal to 2.5085532665252686, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7384, 7385, 7386) has theta0 equal to 2.5340840816497803, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7385, 7386, 7387) has theta0 equal to 2.349975109100342, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7386, 7387, 7388) has theta0 equal to 2.4418365955352783, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7398, 7399, 7400) has theta0 equal to 2.3184213638305664, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7405, 7406, 7407) has theta0 equal to 2.301426649093628, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7407, 7408, 7409) has theta0 equal to 2.311504364013672, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7441, 7442, 7443) has theta0 equal to 2.336792230606079, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7450, 7451, 7452) has theta0 equal to 2.271170139312744, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7453, 7454, 7455) has theta0 equal to 2.3715498447418213, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7456, 7457, 7458) has theta0 equal to 2.404168128967285, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7458, 7459, 7460) has theta0 equal to 2.464022159576416, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7464, 7465, 7466) has theta0 equal to 2.541806697845459, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7466, 7467, 7468) has theta0 equal to 2.51389741897583, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7468, 7469, 7470) has theta0 equal to 2.2896060943603516, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7471, 7472, 7473) has theta0 equal to 2.533395290374756, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7474, 7475, 7476) has theta0 equal to 2.547632932662964, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7475, 7476, 7477) has theta0 equal to 2.312903881072998, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7476, 7477, 7478) has theta0 equal to 2.4963464736938477, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7477, 7478, 7479) has theta0 equal to 2.2786951065063477, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7478, 7479, 7480) has theta0 equal to 2.3515825271606445, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7484, 7485, 7486) has theta0 equal to 2.286383867263794, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7491, 7492, 7493) has theta0 equal to 2.5150036811828613, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7492, 7493, 7494) has theta0 equal to 2.326620101928711, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7497, 7498, 7499) has theta0 equal to 2.2930967807769775, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7499, 7500, 7501) has theta0 equal to 2.40047287940979, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7524, 7525, 7526) has theta0 equal to 2.5606913566589355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7533, 7534, 7535) has theta0 equal to 2.3991587162017822, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7538, 7539, 7540) has theta0 equal to 2.308898448944092, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7544, 7545, 7546) has theta0 equal to 2.3220129013061523, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7550, 7551, 7552) has theta0 equal to 2.2843289375305176, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7562, 7563, 7564) has theta0 equal to 2.279568910598755, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7572, 7573, 7574) has theta0 equal to 2.50836181640625, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7575, 7576, 7577) has theta0 equal to 2.5341267585754395, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7576, 7577, 7578) has theta0 equal to 2.349658489227295, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7577, 7578, 7579) has theta0 equal to 2.441474199295044, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7589, 7590, 7591) has theta0 equal to 2.318450927734375, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7596, 7597, 7598) has theta0 equal to 2.301187753677368, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7598, 7599, 7600) has theta0 equal to 2.3116753101348877, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7632, 7633, 7634) has theta0 equal to 2.3368122577667236, which is larger than the threshold value equal to 2.2689280275926285!\n", "Add protein dihedrals.\n", "Add native pairs.\n", "Add protein and DNA nonbonded contacts.\n", @@ -159,8 +1467,8 @@ "Add electrostatic interactions between native pair atoms.\n", "Use platform: CPU\n", "#\"Step\",\"Time (ps)\",\"Potential Energy (kJ/mole)\",\"Kinetic Energy (kJ/mole)\",\"Total Energy (kJ/mole)\",\"Temperature (K)\",\"Speed (ns/day)\"\n", - "100,1.0000000000000007,-58741.669511884116,11745.366394586561,-46996.30311729755,123.28340333522,0\n", - "200,2.0000000000000013,-56816.52510274008,13328.414530444323,-43488.11057229576,139.89962076731064,8.99\n" + "100,1.0000000000000007,-58779.91028394689,11702.244028195484,-47077.66625575141,122.83077615357581,0\n", + "200,2.0000000000000013,-56881.4480598219,13228.022391925313,-43653.42566789659,138.84587037001108,75\n" ] } ], @@ -202,7 +1510,6 @@ ] }, { - "attachments": {}, "cell_type": "markdown", "metadata": {}, "source": [ @@ -213,15 +1520,1300 @@ }, { "cell_type": "code", - "execution_count": 5, - "metadata": {}, + "execution_count": 22, + "metadata": { + "collapsed": true, + "jupyter": { + "outputs_hidden": true + }, + "tags": [] + }, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "Add protein bonds.\n", - "Add protein angles.\n", + "Warning: angle composed of atom (1, 2, 3) has theta0 equal to 2.271120309829712, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4, 5, 6) has theta0 equal to 2.3717265129089355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7, 8, 9) has theta0 equal to 2.404282569885254, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (9, 10, 11) has theta0 equal to 2.4638004302978516, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (15, 16, 17) has theta0 equal to 2.541534185409546, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (17, 18, 19) has theta0 equal to 2.5139076709747314, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (19, 20, 21) has theta0 equal to 2.2893664836883545, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (22, 23, 24) has theta0 equal to 2.533906936645508, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (25, 26, 27) has theta0 equal to 2.5470705032348633, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (26, 27, 28) has theta0 equal to 2.312490940093994, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (27, 28, 29) has theta0 equal to 2.4959754943847656, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (28, 29, 30) has theta0 equal to 2.2786426544189453, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (29, 30, 31) has theta0 equal to 2.3516759872436523, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (35, 36, 37) has theta0 equal to 2.286816120147705, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (42, 43, 44) has theta0 equal to 2.5148558616638184, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (43, 44, 45) has theta0 equal to 2.3267335891723633, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (48, 49, 50) has theta0 equal to 2.2932353019714355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (50, 51, 52) has theta0 equal to 2.4005579948425293, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (75, 76, 77) has theta0 equal to 2.5604758262634277, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (84, 85, 86) has theta0 equal to 2.398739814758301, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (89, 90, 91) has theta0 equal to 2.3089566230773926, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (95, 96, 97) has theta0 equal to 2.3222670555114746, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (101, 102, 103) has theta0 equal to 2.284329414367676, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (113, 114, 115) has theta0 equal to 2.2796645164489746, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (123, 124, 125) has theta0 equal to 2.5085532665252686, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (126, 127, 128) has theta0 equal to 2.5340840816497803, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (127, 128, 129) has theta0 equal to 2.349975109100342, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (128, 129, 130) has theta0 equal to 2.4418365955352783, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (140, 141, 142) has theta0 equal to 2.3184213638305664, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (147, 148, 149) has theta0 equal to 2.301426649093628, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (149, 150, 151) has theta0 equal to 2.311504364013672, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (183, 184, 185) has theta0 equal to 2.336792230606079, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (192, 193, 194) has theta0 equal to 2.271170139312744, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (195, 196, 197) has theta0 equal to 2.3715498447418213, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (198, 199, 200) has theta0 equal to 2.404168128967285, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (200, 201, 202) has theta0 equal to 2.464022159576416, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (206, 207, 208) has theta0 equal to 2.541806697845459, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (208, 209, 210) has theta0 equal to 2.51389741897583, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (210, 211, 212) has theta0 equal to 2.2896060943603516, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (213, 214, 215) has theta0 equal to 2.533395290374756, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (216, 217, 218) has theta0 equal to 2.547632932662964, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (217, 218, 219) has theta0 equal to 2.312903881072998, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (218, 219, 220) has theta0 equal to 2.4963464736938477, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (219, 220, 221) has theta0 equal to 2.2786951065063477, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (220, 221, 222) has theta0 equal to 2.3515825271606445, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (226, 227, 228) has theta0 equal to 2.286383867263794, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (233, 234, 235) has theta0 equal to 2.5150036811828613, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (234, 235, 236) has theta0 equal to 2.326620101928711, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (239, 240, 241) has theta0 equal to 2.2930967807769775, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (241, 242, 243) has theta0 equal to 2.40047287940979, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (266, 267, 268) has theta0 equal to 2.5606913566589355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (275, 276, 277) has theta0 equal to 2.3991587162017822, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (280, 281, 282) has theta0 equal to 2.308898448944092, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (286, 287, 288) has theta0 equal to 2.3220129013061523, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (292, 293, 294) has theta0 equal to 2.2843289375305176, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (304, 305, 306) has theta0 equal to 2.279568910598755, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (314, 315, 316) has theta0 equal to 2.50836181640625, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (317, 318, 319) has theta0 equal to 2.5341267585754395, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (318, 319, 320) has theta0 equal to 2.349658489227295, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (319, 320, 321) has theta0 equal to 2.441474199295044, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (331, 332, 333) has theta0 equal to 2.318450927734375, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (338, 339, 340) has theta0 equal to 2.301187753677368, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (340, 341, 342) has theta0 equal to 2.3116753101348877, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (374, 375, 376) has theta0 equal to 2.3368122577667236, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (383, 384, 385) has theta0 equal to 2.271120309829712, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (386, 387, 388) has theta0 equal to 2.3717265129089355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (389, 390, 391) has theta0 equal to 2.404282569885254, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (391, 392, 393) has theta0 equal to 2.4638004302978516, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (397, 398, 399) has theta0 equal to 2.541534185409546, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (399, 400, 401) has theta0 equal to 2.5139076709747314, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (401, 402, 403) has theta0 equal to 2.2893664836883545, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (404, 405, 406) has theta0 equal to 2.533906936645508, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (407, 408, 409) has theta0 equal to 2.5470705032348633, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (408, 409, 410) has theta0 equal to 2.312490940093994, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (409, 410, 411) has theta0 equal to 2.4959754943847656, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (410, 411, 412) has theta0 equal to 2.2786426544189453, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (411, 412, 413) has theta0 equal to 2.3516759872436523, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (417, 418, 419) has theta0 equal to 2.286816120147705, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (424, 425, 426) has theta0 equal to 2.5148558616638184, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (425, 426, 427) has theta0 equal to 2.3267335891723633, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (430, 431, 432) has theta0 equal to 2.2932353019714355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (432, 433, 434) has theta0 equal to 2.4005579948425293, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (457, 458, 459) has theta0 equal to 2.5604758262634277, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (466, 467, 468) has theta0 equal to 2.398739814758301, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (471, 472, 473) has theta0 equal to 2.3089566230773926, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (477, 478, 479) has theta0 equal to 2.3222670555114746, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (483, 484, 485) has theta0 equal to 2.284329414367676, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (495, 496, 497) has theta0 equal to 2.2796645164489746, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (505, 506, 507) has theta0 equal to 2.5085532665252686, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (508, 509, 510) has theta0 equal to 2.5340840816497803, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (509, 510, 511) has theta0 equal to 2.349975109100342, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (510, 511, 512) has theta0 equal to 2.4418365955352783, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (522, 523, 524) has theta0 equal to 2.3184213638305664, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (529, 530, 531) has theta0 equal to 2.301426649093628, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (531, 532, 533) has theta0 equal to 2.311504364013672, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (565, 566, 567) has theta0 equal to 2.336792230606079, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (574, 575, 576) has theta0 equal to 2.271170139312744, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (577, 578, 579) has theta0 equal to 2.3715498447418213, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (580, 581, 582) has theta0 equal to 2.404168128967285, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (582, 583, 584) has theta0 equal to 2.464022159576416, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (588, 589, 590) has theta0 equal to 2.541806697845459, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (590, 591, 592) has theta0 equal to 2.51389741897583, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (592, 593, 594) has theta0 equal to 2.2896060943603516, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (595, 596, 597) has theta0 equal to 2.533395290374756, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (598, 599, 600) has theta0 equal to 2.547632932662964, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (599, 600, 601) has theta0 equal to 2.312903881072998, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (600, 601, 602) has theta0 equal to 2.4963464736938477, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (601, 602, 603) has theta0 equal to 2.2786951065063477, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (602, 603, 604) has theta0 equal to 2.3515825271606445, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (608, 609, 610) has theta0 equal to 2.286383867263794, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (615, 616, 617) has theta0 equal to 2.5150036811828613, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (616, 617, 618) has theta0 equal to 2.326620101928711, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (621, 622, 623) has theta0 equal to 2.2930967807769775, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (623, 624, 625) has theta0 equal to 2.40047287940979, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (648, 649, 650) has theta0 equal to 2.5606913566589355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (657, 658, 659) has theta0 equal to 2.3991587162017822, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (662, 663, 664) has theta0 equal to 2.308898448944092, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (668, 669, 670) has theta0 equal to 2.3220129013061523, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (674, 675, 676) has theta0 equal to 2.2843289375305176, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (686, 687, 688) has theta0 equal to 2.279568910598755, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (696, 697, 698) has theta0 equal to 2.50836181640625, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (699, 700, 701) has theta0 equal to 2.5341267585754395, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (700, 701, 702) has theta0 equal to 2.349658489227295, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (701, 702, 703) has theta0 equal to 2.441474199295044, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (713, 714, 715) has theta0 equal to 2.318450927734375, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (720, 721, 722) has theta0 equal to 2.301187753677368, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (722, 723, 724) has theta0 equal to 2.3116753101348877, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (756, 757, 758) has theta0 equal to 2.3368122577667236, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (765, 766, 767) has theta0 equal to 2.271120309829712, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (768, 769, 770) has theta0 equal to 2.3717265129089355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (771, 772, 773) has theta0 equal to 2.404282569885254, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (773, 774, 775) has theta0 equal to 2.4638004302978516, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (779, 780, 781) has theta0 equal to 2.541534185409546, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (781, 782, 783) has theta0 equal to 2.5139076709747314, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (783, 784, 785) has theta0 equal to 2.2893664836883545, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (786, 787, 788) has theta0 equal to 2.533906936645508, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (789, 790, 791) has theta0 equal to 2.5470705032348633, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (790, 791, 792) has theta0 equal to 2.312490940093994, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (791, 792, 793) has theta0 equal to 2.4959754943847656, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (792, 793, 794) has theta0 equal to 2.2786426544189453, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (793, 794, 795) has theta0 equal to 2.3516759872436523, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (799, 800, 801) has theta0 equal to 2.286816120147705, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (806, 807, 808) has theta0 equal to 2.5148558616638184, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (807, 808, 809) has theta0 equal to 2.3267335891723633, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (812, 813, 814) has theta0 equal to 2.2932353019714355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (814, 815, 816) has theta0 equal to 2.4005579948425293, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (839, 840, 841) has theta0 equal to 2.5604758262634277, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (848, 849, 850) has theta0 equal to 2.398739814758301, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (853, 854, 855) has theta0 equal to 2.3089566230773926, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (859, 860, 861) has theta0 equal to 2.3222670555114746, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (865, 866, 867) has theta0 equal to 2.284329414367676, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (877, 878, 879) has theta0 equal to 2.2796645164489746, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (887, 888, 889) has theta0 equal to 2.5085532665252686, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (890, 891, 892) has theta0 equal to 2.5340840816497803, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (891, 892, 893) has theta0 equal to 2.349975109100342, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (892, 893, 894) has theta0 equal to 2.4418365955352783, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (904, 905, 906) has theta0 equal to 2.3184213638305664, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (911, 912, 913) has theta0 equal to 2.301426649093628, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (913, 914, 915) has theta0 equal to 2.311504364013672, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (947, 948, 949) has theta0 equal to 2.336792230606079, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (956, 957, 958) has theta0 equal to 2.271170139312744, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (959, 960, 961) has theta0 equal to 2.3715498447418213, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (962, 963, 964) has theta0 equal to 2.404168128967285, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (964, 965, 966) has theta0 equal to 2.464022159576416, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (970, 971, 972) has theta0 equal to 2.541806697845459, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (972, 973, 974) has theta0 equal to 2.51389741897583, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (974, 975, 976) has theta0 equal to 2.2896060943603516, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (977, 978, 979) has theta0 equal to 2.533395290374756, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (980, 981, 982) has theta0 equal to 2.547632932662964, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (981, 982, 983) has theta0 equal to 2.312903881072998, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (982, 983, 984) has theta0 equal to 2.4963464736938477, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (983, 984, 985) has theta0 equal to 2.2786951065063477, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (984, 985, 986) has theta0 equal to 2.3515825271606445, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (990, 991, 992) has theta0 equal to 2.286383867263794, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (997, 998, 999) has theta0 equal to 2.5150036811828613, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (998, 999, 1000) has theta0 equal to 2.326620101928711, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1003, 1004, 1005) has theta0 equal to 2.2930967807769775, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1005, 1006, 1007) has theta0 equal to 2.40047287940979, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1030, 1031, 1032) has theta0 equal to 2.5606913566589355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1039, 1040, 1041) has theta0 equal to 2.3991587162017822, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1044, 1045, 1046) has theta0 equal to 2.308898448944092, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1050, 1051, 1052) has theta0 equal to 2.3220129013061523, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1056, 1057, 1058) has theta0 equal to 2.2843289375305176, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1068, 1069, 1070) has theta0 equal to 2.279568910598755, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1078, 1079, 1080) has theta0 equal to 2.50836181640625, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1081, 1082, 1083) has theta0 equal to 2.5341267585754395, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1082, 1083, 1084) has theta0 equal to 2.349658489227295, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1083, 1084, 1085) has theta0 equal to 2.441474199295044, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1095, 1096, 1097) has theta0 equal to 2.318450927734375, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1102, 1103, 1104) has theta0 equal to 2.301187753677368, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1104, 1105, 1106) has theta0 equal to 2.3116753101348877, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1138, 1139, 1140) has theta0 equal to 2.3368122577667236, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1147, 1148, 1149) has theta0 equal to 2.271120309829712, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1150, 1151, 1152) has theta0 equal to 2.3717265129089355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1153, 1154, 1155) has theta0 equal to 2.404282569885254, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1155, 1156, 1157) has theta0 equal to 2.4638004302978516, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1161, 1162, 1163) has theta0 equal to 2.541534185409546, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1163, 1164, 1165) has theta0 equal to 2.5139076709747314, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1165, 1166, 1167) has theta0 equal to 2.2893664836883545, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1168, 1169, 1170) has theta0 equal to 2.533906936645508, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1171, 1172, 1173) has theta0 equal to 2.5470705032348633, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1172, 1173, 1174) has theta0 equal to 2.312490940093994, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1173, 1174, 1175) has theta0 equal to 2.4959754943847656, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1174, 1175, 1176) has theta0 equal to 2.2786426544189453, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1175, 1176, 1177) has theta0 equal to 2.3516759872436523, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1181, 1182, 1183) has theta0 equal to 2.286816120147705, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1188, 1189, 1190) has theta0 equal to 2.5148558616638184, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1189, 1190, 1191) has theta0 equal to 2.3267335891723633, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1194, 1195, 1196) has theta0 equal to 2.2932353019714355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1196, 1197, 1198) has theta0 equal to 2.4005579948425293, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1221, 1222, 1223) has theta0 equal to 2.5604758262634277, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1230, 1231, 1232) has theta0 equal to 2.398739814758301, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1235, 1236, 1237) has theta0 equal to 2.3089566230773926, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1241, 1242, 1243) has theta0 equal to 2.3222670555114746, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1247, 1248, 1249) has theta0 equal to 2.284329414367676, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1259, 1260, 1261) has theta0 equal to 2.2796645164489746, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1269, 1270, 1271) has theta0 equal to 2.5085532665252686, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1272, 1273, 1274) has theta0 equal to 2.5340840816497803, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1273, 1274, 1275) has theta0 equal to 2.349975109100342, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1274, 1275, 1276) has theta0 equal to 2.4418365955352783, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1286, 1287, 1288) has theta0 equal to 2.3184213638305664, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1293, 1294, 1295) has theta0 equal to 2.301426649093628, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1295, 1296, 1297) has theta0 equal to 2.311504364013672, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1329, 1330, 1331) has theta0 equal to 2.336792230606079, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1338, 1339, 1340) has theta0 equal to 2.271170139312744, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1341, 1342, 1343) has theta0 equal to 2.3715498447418213, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1344, 1345, 1346) has theta0 equal to 2.404168128967285, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1346, 1347, 1348) has theta0 equal to 2.464022159576416, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1352, 1353, 1354) has theta0 equal to 2.541806697845459, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1354, 1355, 1356) has theta0 equal to 2.51389741897583, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1356, 1357, 1358) has theta0 equal to 2.2896060943603516, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1359, 1360, 1361) has theta0 equal to 2.533395290374756, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1362, 1363, 1364) has theta0 equal to 2.547632932662964, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1363, 1364, 1365) has theta0 equal to 2.312903881072998, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1364, 1365, 1366) has theta0 equal to 2.4963464736938477, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1365, 1366, 1367) has theta0 equal to 2.2786951065063477, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1366, 1367, 1368) has theta0 equal to 2.3515825271606445, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1372, 1373, 1374) has theta0 equal to 2.286383867263794, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1379, 1380, 1381) has theta0 equal to 2.5150036811828613, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1380, 1381, 1382) has theta0 equal to 2.326620101928711, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1385, 1386, 1387) has theta0 equal to 2.2930967807769775, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1387, 1388, 1389) has theta0 equal to 2.40047287940979, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1412, 1413, 1414) has theta0 equal to 2.5606913566589355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1421, 1422, 1423) has theta0 equal to 2.3991587162017822, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1426, 1427, 1428) has theta0 equal to 2.308898448944092, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1432, 1433, 1434) has theta0 equal to 2.3220129013061523, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1438, 1439, 1440) has theta0 equal to 2.2843289375305176, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1450, 1451, 1452) has theta0 equal to 2.279568910598755, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1460, 1461, 1462) has theta0 equal to 2.50836181640625, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1463, 1464, 1465) has theta0 equal to 2.5341267585754395, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1464, 1465, 1466) has theta0 equal to 2.349658489227295, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1465, 1466, 1467) has theta0 equal to 2.441474199295044, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1477, 1478, 1479) has theta0 equal to 2.318450927734375, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1484, 1485, 1486) has theta0 equal to 2.301187753677368, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1486, 1487, 1488) has theta0 equal to 2.3116753101348877, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1520, 1521, 1522) has theta0 equal to 2.3368122577667236, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1529, 1530, 1531) has theta0 equal to 2.271120309829712, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1532, 1533, 1534) has theta0 equal to 2.3717265129089355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1535, 1536, 1537) has theta0 equal to 2.404282569885254, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1537, 1538, 1539) has theta0 equal to 2.4638004302978516, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1543, 1544, 1545) has theta0 equal to 2.541534185409546, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1545, 1546, 1547) has theta0 equal to 2.5139076709747314, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1547, 1548, 1549) has theta0 equal to 2.2893664836883545, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1550, 1551, 1552) has theta0 equal to 2.533906936645508, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1553, 1554, 1555) has theta0 equal to 2.5470705032348633, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1554, 1555, 1556) has theta0 equal to 2.312490940093994, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1555, 1556, 1557) has theta0 equal to 2.4959754943847656, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1556, 1557, 1558) has theta0 equal to 2.2786426544189453, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1557, 1558, 1559) has theta0 equal to 2.3516759872436523, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1563, 1564, 1565) has theta0 equal to 2.286816120147705, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1570, 1571, 1572) has theta0 equal to 2.5148558616638184, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1571, 1572, 1573) has theta0 equal to 2.3267335891723633, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1576, 1577, 1578) has theta0 equal to 2.2932353019714355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1578, 1579, 1580) has theta0 equal to 2.4005579948425293, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1603, 1604, 1605) has theta0 equal to 2.5604758262634277, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1612, 1613, 1614) has theta0 equal to 2.398739814758301, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1617, 1618, 1619) has theta0 equal to 2.3089566230773926, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1623, 1624, 1625) has theta0 equal to 2.3222670555114746, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1629, 1630, 1631) has theta0 equal to 2.284329414367676, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1641, 1642, 1643) has theta0 equal to 2.2796645164489746, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1651, 1652, 1653) has theta0 equal to 2.5085532665252686, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1654, 1655, 1656) has theta0 equal to 2.5340840816497803, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1655, 1656, 1657) has theta0 equal to 2.349975109100342, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1656, 1657, 1658) has theta0 equal to 2.4418365955352783, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1668, 1669, 1670) has theta0 equal to 2.3184213638305664, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1675, 1676, 1677) has theta0 equal to 2.301426649093628, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1677, 1678, 1679) has theta0 equal to 2.311504364013672, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1711, 1712, 1713) has theta0 equal to 2.336792230606079, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1720, 1721, 1722) has theta0 equal to 2.271170139312744, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1723, 1724, 1725) has theta0 equal to 2.3715498447418213, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1726, 1727, 1728) has theta0 equal to 2.404168128967285, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1728, 1729, 1730) has theta0 equal to 2.464022159576416, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1734, 1735, 1736) has theta0 equal to 2.541806697845459, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1736, 1737, 1738) has theta0 equal to 2.51389741897583, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1738, 1739, 1740) has theta0 equal to 2.2896060943603516, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1741, 1742, 1743) has theta0 equal to 2.533395290374756, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1744, 1745, 1746) has theta0 equal to 2.547632932662964, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1745, 1746, 1747) has theta0 equal to 2.312903881072998, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1746, 1747, 1748) has theta0 equal to 2.4963464736938477, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1747, 1748, 1749) has theta0 equal to 2.2786951065063477, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1748, 1749, 1750) has theta0 equal to 2.3515825271606445, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1754, 1755, 1756) has theta0 equal to 2.286383867263794, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1761, 1762, 1763) has theta0 equal to 2.5150036811828613, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1762, 1763, 1764) has theta0 equal to 2.326620101928711, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1767, 1768, 1769) has theta0 equal to 2.2930967807769775, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1769, 1770, 1771) has theta0 equal to 2.40047287940979, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1794, 1795, 1796) has theta0 equal to 2.5606913566589355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1803, 1804, 1805) has theta0 equal to 2.3991587162017822, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1808, 1809, 1810) has theta0 equal to 2.308898448944092, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1814, 1815, 1816) has theta0 equal to 2.3220129013061523, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1820, 1821, 1822) has theta0 equal to 2.2843289375305176, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1832, 1833, 1834) has theta0 equal to 2.279568910598755, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1842, 1843, 1844) has theta0 equal to 2.50836181640625, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1845, 1846, 1847) has theta0 equal to 2.5341267585754395, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1846, 1847, 1848) has theta0 equal to 2.349658489227295, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1847, 1848, 1849) has theta0 equal to 2.441474199295044, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1859, 1860, 1861) has theta0 equal to 2.318450927734375, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1866, 1867, 1868) has theta0 equal to 2.301187753677368, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1868, 1869, 1870) has theta0 equal to 2.3116753101348877, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1902, 1903, 1904) has theta0 equal to 2.3368122577667236, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1911, 1912, 1913) has theta0 equal to 2.271120309829712, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1914, 1915, 1916) has theta0 equal to 2.3717265129089355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1917, 1918, 1919) has theta0 equal to 2.404282569885254, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1919, 1920, 1921) has theta0 equal to 2.4638004302978516, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1925, 1926, 1927) has theta0 equal to 2.541534185409546, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1927, 1928, 1929) has theta0 equal to 2.5139076709747314, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1929, 1930, 1931) has theta0 equal to 2.2893664836883545, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1932, 1933, 1934) has theta0 equal to 2.533906936645508, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1935, 1936, 1937) has theta0 equal to 2.5470705032348633, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1936, 1937, 1938) has theta0 equal to 2.312490940093994, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1937, 1938, 1939) has theta0 equal to 2.4959754943847656, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1938, 1939, 1940) has theta0 equal to 2.2786426544189453, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1939, 1940, 1941) has theta0 equal to 2.3516759872436523, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1945, 1946, 1947) has theta0 equal to 2.286816120147705, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1952, 1953, 1954) has theta0 equal to 2.5148558616638184, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1953, 1954, 1955) has theta0 equal to 2.3267335891723633, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1958, 1959, 1960) has theta0 equal to 2.2932353019714355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1960, 1961, 1962) has theta0 equal to 2.4005579948425293, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1985, 1986, 1987) has theta0 equal to 2.5604758262634277, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1994, 1995, 1996) has theta0 equal to 2.398739814758301, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (1999, 2000, 2001) has theta0 equal to 2.3089566230773926, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2005, 2006, 2007) has theta0 equal to 2.3222670555114746, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2011, 2012, 2013) has theta0 equal to 2.284329414367676, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2023, 2024, 2025) has theta0 equal to 2.2796645164489746, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2033, 2034, 2035) has theta0 equal to 2.5085532665252686, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2036, 2037, 2038) has theta0 equal to 2.5340840816497803, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2037, 2038, 2039) has theta0 equal to 2.349975109100342, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2038, 2039, 2040) has theta0 equal to 2.4418365955352783, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2050, 2051, 2052) has theta0 equal to 2.3184213638305664, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2057, 2058, 2059) has theta0 equal to 2.301426649093628, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2059, 2060, 2061) has theta0 equal to 2.311504364013672, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2093, 2094, 2095) has theta0 equal to 2.336792230606079, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2102, 2103, 2104) has theta0 equal to 2.271170139312744, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2105, 2106, 2107) has theta0 equal to 2.3715498447418213, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2108, 2109, 2110) has theta0 equal to 2.404168128967285, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2110, 2111, 2112) has theta0 equal to 2.464022159576416, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2116, 2117, 2118) has theta0 equal to 2.541806697845459, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2118, 2119, 2120) has theta0 equal to 2.51389741897583, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2120, 2121, 2122) has theta0 equal to 2.2896060943603516, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2123, 2124, 2125) has theta0 equal to 2.533395290374756, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2126, 2127, 2128) has theta0 equal to 2.547632932662964, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2127, 2128, 2129) has theta0 equal to 2.312903881072998, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2128, 2129, 2130) has theta0 equal to 2.4963464736938477, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2129, 2130, 2131) has theta0 equal to 2.2786951065063477, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2130, 2131, 2132) has theta0 equal to 2.3515825271606445, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2136, 2137, 2138) has theta0 equal to 2.286383867263794, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2143, 2144, 2145) has theta0 equal to 2.5150036811828613, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2144, 2145, 2146) has theta0 equal to 2.326620101928711, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2149, 2150, 2151) has theta0 equal to 2.2930967807769775, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2151, 2152, 2153) has theta0 equal to 2.40047287940979, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2176, 2177, 2178) has theta0 equal to 2.5606913566589355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2185, 2186, 2187) has theta0 equal to 2.3991587162017822, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2190, 2191, 2192) has theta0 equal to 2.308898448944092, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2196, 2197, 2198) has theta0 equal to 2.3220129013061523, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2202, 2203, 2204) has theta0 equal to 2.2843289375305176, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2214, 2215, 2216) has theta0 equal to 2.279568910598755, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2224, 2225, 2226) has theta0 equal to 2.50836181640625, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2227, 2228, 2229) has theta0 equal to 2.5341267585754395, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2228, 2229, 2230) has theta0 equal to 2.349658489227295, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2229, 2230, 2231) has theta0 equal to 2.441474199295044, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2241, 2242, 2243) has theta0 equal to 2.318450927734375, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2248, 2249, 2250) has theta0 equal to 2.301187753677368, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2250, 2251, 2252) has theta0 equal to 2.3116753101348877, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2284, 2285, 2286) has theta0 equal to 2.3368122577667236, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2293, 2294, 2295) has theta0 equal to 2.271120309829712, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2296, 2297, 2298) has theta0 equal to 2.3717265129089355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2299, 2300, 2301) has theta0 equal to 2.404282569885254, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2301, 2302, 2303) has theta0 equal to 2.4638004302978516, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2307, 2308, 2309) has theta0 equal to 2.541534185409546, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2309, 2310, 2311) has theta0 equal to 2.5139076709747314, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2311, 2312, 2313) has theta0 equal to 2.2893664836883545, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2314, 2315, 2316) has theta0 equal to 2.533906936645508, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2317, 2318, 2319) has theta0 equal to 2.5470705032348633, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2318, 2319, 2320) has theta0 equal to 2.312490940093994, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2319, 2320, 2321) has theta0 equal to 2.4959754943847656, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2320, 2321, 2322) has theta0 equal to 2.2786426544189453, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2321, 2322, 2323) has theta0 equal to 2.3516759872436523, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2327, 2328, 2329) has theta0 equal to 2.286816120147705, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2334, 2335, 2336) has theta0 equal to 2.5148558616638184, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2335, 2336, 2337) has theta0 equal to 2.3267335891723633, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2340, 2341, 2342) has theta0 equal to 2.2932353019714355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2342, 2343, 2344) has theta0 equal to 2.4005579948425293, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2367, 2368, 2369) has theta0 equal to 2.5604758262634277, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2376, 2377, 2378) has theta0 equal to 2.398739814758301, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2381, 2382, 2383) has theta0 equal to 2.3089566230773926, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2387, 2388, 2389) has theta0 equal to 2.3222670555114746, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2393, 2394, 2395) has theta0 equal to 2.284329414367676, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2405, 2406, 2407) has theta0 equal to 2.2796645164489746, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2415, 2416, 2417) has theta0 equal to 2.5085532665252686, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2418, 2419, 2420) has theta0 equal to 2.5340840816497803, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2419, 2420, 2421) has theta0 equal to 2.349975109100342, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2420, 2421, 2422) has theta0 equal to 2.4418365955352783, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2432, 2433, 2434) has theta0 equal to 2.3184213638305664, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2439, 2440, 2441) has theta0 equal to 2.301426649093628, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2441, 2442, 2443) has theta0 equal to 2.311504364013672, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2475, 2476, 2477) has theta0 equal to 2.336792230606079, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2484, 2485, 2486) has theta0 equal to 2.271170139312744, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2487, 2488, 2489) has theta0 equal to 2.3715498447418213, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2490, 2491, 2492) has theta0 equal to 2.404168128967285, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2492, 2493, 2494) has theta0 equal to 2.464022159576416, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2498, 2499, 2500) has theta0 equal to 2.541806697845459, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2500, 2501, 2502) has theta0 equal to 2.51389741897583, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2502, 2503, 2504) has theta0 equal to 2.2896060943603516, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2505, 2506, 2507) has theta0 equal to 2.533395290374756, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2508, 2509, 2510) has theta0 equal to 2.547632932662964, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2509, 2510, 2511) has theta0 equal to 2.312903881072998, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2510, 2511, 2512) has theta0 equal to 2.4963464736938477, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2511, 2512, 2513) has theta0 equal to 2.2786951065063477, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2512, 2513, 2514) has theta0 equal to 2.3515825271606445, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2518, 2519, 2520) has theta0 equal to 2.286383867263794, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2525, 2526, 2527) has theta0 equal to 2.5150036811828613, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2526, 2527, 2528) has theta0 equal to 2.326620101928711, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2531, 2532, 2533) has theta0 equal to 2.2930967807769775, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2533, 2534, 2535) has theta0 equal to 2.40047287940979, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2558, 2559, 2560) has theta0 equal to 2.5606913566589355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2567, 2568, 2569) has theta0 equal to 2.3991587162017822, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2572, 2573, 2574) has theta0 equal to 2.308898448944092, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2578, 2579, 2580) has theta0 equal to 2.3220129013061523, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2584, 2585, 2586) has theta0 equal to 2.2843289375305176, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2596, 2597, 2598) has theta0 equal to 2.279568910598755, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2606, 2607, 2608) has theta0 equal to 2.50836181640625, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2609, 2610, 2611) has theta0 equal to 2.5341267585754395, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2610, 2611, 2612) has theta0 equal to 2.349658489227295, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2611, 2612, 2613) has theta0 equal to 2.441474199295044, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2623, 2624, 2625) has theta0 equal to 2.318450927734375, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2630, 2631, 2632) has theta0 equal to 2.301187753677368, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2632, 2633, 2634) has theta0 equal to 2.3116753101348877, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2666, 2667, 2668) has theta0 equal to 2.3368122577667236, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2675, 2676, 2677) has theta0 equal to 2.271120309829712, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2678, 2679, 2680) has theta0 equal to 2.3717265129089355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2681, 2682, 2683) has theta0 equal to 2.404282569885254, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2683, 2684, 2685) has theta0 equal to 2.4638004302978516, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2689, 2690, 2691) has theta0 equal to 2.541534185409546, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2691, 2692, 2693) has theta0 equal to 2.5139076709747314, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2693, 2694, 2695) has theta0 equal to 2.2893664836883545, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2696, 2697, 2698) has theta0 equal to 2.533906936645508, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2699, 2700, 2701) has theta0 equal to 2.5470705032348633, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2700, 2701, 2702) has theta0 equal to 2.312490940093994, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2701, 2702, 2703) has theta0 equal to 2.4959754943847656, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2702, 2703, 2704) has theta0 equal to 2.2786426544189453, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2703, 2704, 2705) has theta0 equal to 2.3516759872436523, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2709, 2710, 2711) has theta0 equal to 2.286816120147705, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2716, 2717, 2718) has theta0 equal to 2.5148558616638184, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2717, 2718, 2719) has theta0 equal to 2.3267335891723633, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2722, 2723, 2724) has theta0 equal to 2.2932353019714355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2724, 2725, 2726) has theta0 equal to 2.4005579948425293, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2749, 2750, 2751) has theta0 equal to 2.5604758262634277, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2758, 2759, 2760) has theta0 equal to 2.398739814758301, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2763, 2764, 2765) has theta0 equal to 2.3089566230773926, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2769, 2770, 2771) has theta0 equal to 2.3222670555114746, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2775, 2776, 2777) has theta0 equal to 2.284329414367676, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2787, 2788, 2789) has theta0 equal to 2.2796645164489746, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2797, 2798, 2799) has theta0 equal to 2.5085532665252686, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2800, 2801, 2802) has theta0 equal to 2.5340840816497803, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2801, 2802, 2803) has theta0 equal to 2.349975109100342, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2802, 2803, 2804) has theta0 equal to 2.4418365955352783, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2814, 2815, 2816) has theta0 equal to 2.3184213638305664, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2821, 2822, 2823) has theta0 equal to 2.301426649093628, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2823, 2824, 2825) has theta0 equal to 2.311504364013672, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2857, 2858, 2859) has theta0 equal to 2.336792230606079, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2866, 2867, 2868) has theta0 equal to 2.271170139312744, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2869, 2870, 2871) has theta0 equal to 2.3715498447418213, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2872, 2873, 2874) has theta0 equal to 2.404168128967285, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2874, 2875, 2876) has theta0 equal to 2.464022159576416, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2880, 2881, 2882) has theta0 equal to 2.541806697845459, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2882, 2883, 2884) has theta0 equal to 2.51389741897583, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2884, 2885, 2886) has theta0 equal to 2.2896060943603516, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2887, 2888, 2889) has theta0 equal to 2.533395290374756, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2890, 2891, 2892) has theta0 equal to 2.547632932662964, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2891, 2892, 2893) has theta0 equal to 2.312903881072998, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2892, 2893, 2894) has theta0 equal to 2.4963464736938477, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2893, 2894, 2895) has theta0 equal to 2.2786951065063477, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2894, 2895, 2896) has theta0 equal to 2.3515825271606445, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2900, 2901, 2902) has theta0 equal to 2.286383867263794, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2907, 2908, 2909) has theta0 equal to 2.5150036811828613, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2908, 2909, 2910) has theta0 equal to 2.326620101928711, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2913, 2914, 2915) has theta0 equal to 2.2930967807769775, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2915, 2916, 2917) has theta0 equal to 2.40047287940979, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2940, 2941, 2942) has theta0 equal to 2.5606913566589355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2949, 2950, 2951) has theta0 equal to 2.3991587162017822, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2954, 2955, 2956) has theta0 equal to 2.308898448944092, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2960, 2961, 2962) has theta0 equal to 2.3220129013061523, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2966, 2967, 2968) has theta0 equal to 2.2843289375305176, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2978, 2979, 2980) has theta0 equal to 2.279568910598755, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2988, 2989, 2990) has theta0 equal to 2.50836181640625, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2991, 2992, 2993) has theta0 equal to 2.5341267585754395, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2992, 2993, 2994) has theta0 equal to 2.349658489227295, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (2993, 2994, 2995) has theta0 equal to 2.441474199295044, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3005, 3006, 3007) has theta0 equal to 2.318450927734375, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3012, 3013, 3014) has theta0 equal to 2.301187753677368, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3014, 3015, 3016) has theta0 equal to 2.3116753101348877, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3048, 3049, 3050) has theta0 equal to 2.3368122577667236, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3057, 3058, 3059) has theta0 equal to 2.271120309829712, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3060, 3061, 3062) has theta0 equal to 2.3717265129089355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3063, 3064, 3065) has theta0 equal to 2.404282569885254, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3065, 3066, 3067) has theta0 equal to 2.4638004302978516, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3071, 3072, 3073) has theta0 equal to 2.541534185409546, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3073, 3074, 3075) has theta0 equal to 2.5139076709747314, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3075, 3076, 3077) has theta0 equal to 2.2893664836883545, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3078, 3079, 3080) has theta0 equal to 2.533906936645508, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3081, 3082, 3083) has theta0 equal to 2.5470705032348633, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3082, 3083, 3084) has theta0 equal to 2.312490940093994, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3083, 3084, 3085) has theta0 equal to 2.4959754943847656, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3084, 3085, 3086) has theta0 equal to 2.2786426544189453, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3085, 3086, 3087) has theta0 equal to 2.3516759872436523, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3091, 3092, 3093) has theta0 equal to 2.286816120147705, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3098, 3099, 3100) has theta0 equal to 2.5148558616638184, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3099, 3100, 3101) has theta0 equal to 2.3267335891723633, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3104, 3105, 3106) has theta0 equal to 2.2932353019714355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3106, 3107, 3108) has theta0 equal to 2.4005579948425293, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3131, 3132, 3133) has theta0 equal to 2.5604758262634277, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3140, 3141, 3142) has theta0 equal to 2.398739814758301, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3145, 3146, 3147) has theta0 equal to 2.3089566230773926, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3151, 3152, 3153) has theta0 equal to 2.3222670555114746, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3157, 3158, 3159) has theta0 equal to 2.284329414367676, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3169, 3170, 3171) has theta0 equal to 2.2796645164489746, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3179, 3180, 3181) has theta0 equal to 2.5085532665252686, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3182, 3183, 3184) has theta0 equal to 2.5340840816497803, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3183, 3184, 3185) has theta0 equal to 2.349975109100342, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3184, 3185, 3186) has theta0 equal to 2.4418365955352783, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3196, 3197, 3198) has theta0 equal to 2.3184213638305664, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3203, 3204, 3205) has theta0 equal to 2.301426649093628, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3205, 3206, 3207) has theta0 equal to 2.311504364013672, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3239, 3240, 3241) has theta0 equal to 2.336792230606079, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3248, 3249, 3250) has theta0 equal to 2.271170139312744, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3251, 3252, 3253) has theta0 equal to 2.3715498447418213, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3254, 3255, 3256) has theta0 equal to 2.404168128967285, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3256, 3257, 3258) has theta0 equal to 2.464022159576416, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3262, 3263, 3264) has theta0 equal to 2.541806697845459, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3264, 3265, 3266) has theta0 equal to 2.51389741897583, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3266, 3267, 3268) has theta0 equal to 2.2896060943603516, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3269, 3270, 3271) has theta0 equal to 2.533395290374756, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3272, 3273, 3274) has theta0 equal to 2.547632932662964, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3273, 3274, 3275) has theta0 equal to 2.312903881072998, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3274, 3275, 3276) has theta0 equal to 2.4963464736938477, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3275, 3276, 3277) has theta0 equal to 2.2786951065063477, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3276, 3277, 3278) has theta0 equal to 2.3515825271606445, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3282, 3283, 3284) has theta0 equal to 2.286383867263794, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3289, 3290, 3291) has theta0 equal to 2.5150036811828613, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3290, 3291, 3292) has theta0 equal to 2.326620101928711, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3295, 3296, 3297) has theta0 equal to 2.2930967807769775, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3297, 3298, 3299) has theta0 equal to 2.40047287940979, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3322, 3323, 3324) has theta0 equal to 2.5606913566589355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3331, 3332, 3333) has theta0 equal to 2.3991587162017822, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3336, 3337, 3338) has theta0 equal to 2.308898448944092, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3342, 3343, 3344) has theta0 equal to 2.3220129013061523, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3348, 3349, 3350) has theta0 equal to 2.2843289375305176, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3360, 3361, 3362) has theta0 equal to 2.279568910598755, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3370, 3371, 3372) has theta0 equal to 2.50836181640625, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3373, 3374, 3375) has theta0 equal to 2.5341267585754395, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3374, 3375, 3376) has theta0 equal to 2.349658489227295, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3375, 3376, 3377) has theta0 equal to 2.441474199295044, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3387, 3388, 3389) has theta0 equal to 2.318450927734375, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3394, 3395, 3396) has theta0 equal to 2.301187753677368, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3396, 3397, 3398) has theta0 equal to 2.3116753101348877, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3430, 3431, 3432) has theta0 equal to 2.3368122577667236, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3439, 3440, 3441) has theta0 equal to 2.271120309829712, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3442, 3443, 3444) has theta0 equal to 2.3717265129089355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3445, 3446, 3447) has theta0 equal to 2.404282569885254, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3447, 3448, 3449) has theta0 equal to 2.4638004302978516, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3453, 3454, 3455) has theta0 equal to 2.541534185409546, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3455, 3456, 3457) has theta0 equal to 2.5139076709747314, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3457, 3458, 3459) has theta0 equal to 2.2893664836883545, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3460, 3461, 3462) has theta0 equal to 2.533906936645508, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3463, 3464, 3465) has theta0 equal to 2.5470705032348633, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3464, 3465, 3466) has theta0 equal to 2.312490940093994, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3465, 3466, 3467) has theta0 equal to 2.4959754943847656, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3466, 3467, 3468) has theta0 equal to 2.2786426544189453, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3467, 3468, 3469) has theta0 equal to 2.3516759872436523, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3473, 3474, 3475) has theta0 equal to 2.286816120147705, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3480, 3481, 3482) has theta0 equal to 2.5148558616638184, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3481, 3482, 3483) has theta0 equal to 2.3267335891723633, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3486, 3487, 3488) has theta0 equal to 2.2932353019714355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3488, 3489, 3490) has theta0 equal to 2.4005579948425293, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3513, 3514, 3515) has theta0 equal to 2.5604758262634277, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3522, 3523, 3524) has theta0 equal to 2.398739814758301, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3527, 3528, 3529) has theta0 equal to 2.3089566230773926, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3533, 3534, 3535) has theta0 equal to 2.3222670555114746, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3539, 3540, 3541) has theta0 equal to 2.284329414367676, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3551, 3552, 3553) has theta0 equal to 2.2796645164489746, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3561, 3562, 3563) has theta0 equal to 2.5085532665252686, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3564, 3565, 3566) has theta0 equal to 2.5340840816497803, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3565, 3566, 3567) has theta0 equal to 2.349975109100342, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3566, 3567, 3568) has theta0 equal to 2.4418365955352783, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3578, 3579, 3580) has theta0 equal to 2.3184213638305664, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3585, 3586, 3587) has theta0 equal to 2.301426649093628, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3587, 3588, 3589) has theta0 equal to 2.311504364013672, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3621, 3622, 3623) has theta0 equal to 2.336792230606079, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3630, 3631, 3632) has theta0 equal to 2.271170139312744, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3633, 3634, 3635) has theta0 equal to 2.3715498447418213, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3636, 3637, 3638) has theta0 equal to 2.404168128967285, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3638, 3639, 3640) has theta0 equal to 2.464022159576416, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3644, 3645, 3646) has theta0 equal to 2.541806697845459, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3646, 3647, 3648) has theta0 equal to 2.51389741897583, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3648, 3649, 3650) has theta0 equal to 2.2896060943603516, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3651, 3652, 3653) has theta0 equal to 2.533395290374756, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3654, 3655, 3656) has theta0 equal to 2.547632932662964, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3655, 3656, 3657) has theta0 equal to 2.312903881072998, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3656, 3657, 3658) has theta0 equal to 2.4963464736938477, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3657, 3658, 3659) has theta0 equal to 2.2786951065063477, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3658, 3659, 3660) has theta0 equal to 2.3515825271606445, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3664, 3665, 3666) has theta0 equal to 2.286383867263794, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3671, 3672, 3673) has theta0 equal to 2.5150036811828613, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3672, 3673, 3674) has theta0 equal to 2.326620101928711, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3677, 3678, 3679) has theta0 equal to 2.2930967807769775, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3679, 3680, 3681) has theta0 equal to 2.40047287940979, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3704, 3705, 3706) has theta0 equal to 2.5606913566589355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3713, 3714, 3715) has theta0 equal to 2.3991587162017822, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3718, 3719, 3720) has theta0 equal to 2.308898448944092, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3724, 3725, 3726) has theta0 equal to 2.3220129013061523, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3730, 3731, 3732) has theta0 equal to 2.2843289375305176, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3742, 3743, 3744) has theta0 equal to 2.279568910598755, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3752, 3753, 3754) has theta0 equal to 2.50836181640625, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3755, 3756, 3757) has theta0 equal to 2.5341267585754395, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3756, 3757, 3758) has theta0 equal to 2.349658489227295, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3757, 3758, 3759) has theta0 equal to 2.441474199295044, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3769, 3770, 3771) has theta0 equal to 2.318450927734375, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3776, 3777, 3778) has theta0 equal to 2.301187753677368, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3778, 3779, 3780) has theta0 equal to 2.3116753101348877, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3812, 3813, 3814) has theta0 equal to 2.3368122577667236, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3821, 3822, 3823) has theta0 equal to 2.271120309829712, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3824, 3825, 3826) has theta0 equal to 2.3717265129089355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3827, 3828, 3829) has theta0 equal to 2.404282569885254, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3829, 3830, 3831) has theta0 equal to 2.4638004302978516, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3835, 3836, 3837) has theta0 equal to 2.541534185409546, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3837, 3838, 3839) has theta0 equal to 2.5139076709747314, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3839, 3840, 3841) has theta0 equal to 2.2893664836883545, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3842, 3843, 3844) has theta0 equal to 2.533906936645508, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3845, 3846, 3847) has theta0 equal to 2.5470705032348633, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3846, 3847, 3848) has theta0 equal to 2.312490940093994, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3847, 3848, 3849) has theta0 equal to 2.4959754943847656, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3848, 3849, 3850) has theta0 equal to 2.2786426544189453, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3849, 3850, 3851) has theta0 equal to 2.3516759872436523, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3855, 3856, 3857) has theta0 equal to 2.286816120147705, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3862, 3863, 3864) has theta0 equal to 2.5148558616638184, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3863, 3864, 3865) has theta0 equal to 2.3267335891723633, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3868, 3869, 3870) has theta0 equal to 2.2932353019714355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3870, 3871, 3872) has theta0 equal to 2.4005579948425293, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3895, 3896, 3897) has theta0 equal to 2.5604758262634277, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3904, 3905, 3906) has theta0 equal to 2.398739814758301, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3909, 3910, 3911) has theta0 equal to 2.3089566230773926, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3915, 3916, 3917) has theta0 equal to 2.3222670555114746, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3921, 3922, 3923) has theta0 equal to 2.284329414367676, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3933, 3934, 3935) has theta0 equal to 2.2796645164489746, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3943, 3944, 3945) has theta0 equal to 2.5085532665252686, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3946, 3947, 3948) has theta0 equal to 2.5340840816497803, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3947, 3948, 3949) has theta0 equal to 2.349975109100342, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3948, 3949, 3950) has theta0 equal to 2.4418365955352783, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3960, 3961, 3962) has theta0 equal to 2.3184213638305664, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3967, 3968, 3969) has theta0 equal to 2.301426649093628, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (3969, 3970, 3971) has theta0 equal to 2.311504364013672, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4003, 4004, 4005) has theta0 equal to 2.336792230606079, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4012, 4013, 4014) has theta0 equal to 2.271170139312744, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4015, 4016, 4017) has theta0 equal to 2.3715498447418213, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4018, 4019, 4020) has theta0 equal to 2.404168128967285, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4020, 4021, 4022) has theta0 equal to 2.464022159576416, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4026, 4027, 4028) has theta0 equal to 2.541806697845459, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4028, 4029, 4030) has theta0 equal to 2.51389741897583, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4030, 4031, 4032) has theta0 equal to 2.2896060943603516, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4033, 4034, 4035) has theta0 equal to 2.533395290374756, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4036, 4037, 4038) has theta0 equal to 2.547632932662964, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4037, 4038, 4039) has theta0 equal to 2.312903881072998, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4038, 4039, 4040) has theta0 equal to 2.4963464736938477, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4039, 4040, 4041) has theta0 equal to 2.2786951065063477, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4040, 4041, 4042) has theta0 equal to 2.3515825271606445, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4046, 4047, 4048) has theta0 equal to 2.286383867263794, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4053, 4054, 4055) has theta0 equal to 2.5150036811828613, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4054, 4055, 4056) has theta0 equal to 2.326620101928711, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4059, 4060, 4061) has theta0 equal to 2.2930967807769775, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4061, 4062, 4063) has theta0 equal to 2.40047287940979, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4086, 4087, 4088) has theta0 equal to 2.5606913566589355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4095, 4096, 4097) has theta0 equal to 2.3991587162017822, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4100, 4101, 4102) has theta0 equal to 2.308898448944092, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4106, 4107, 4108) has theta0 equal to 2.3220129013061523, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4112, 4113, 4114) has theta0 equal to 2.2843289375305176, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4124, 4125, 4126) has theta0 equal to 2.279568910598755, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4134, 4135, 4136) has theta0 equal to 2.50836181640625, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4137, 4138, 4139) has theta0 equal to 2.5341267585754395, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4138, 4139, 4140) has theta0 equal to 2.349658489227295, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4139, 4140, 4141) has theta0 equal to 2.441474199295044, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4151, 4152, 4153) has theta0 equal to 2.318450927734375, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4158, 4159, 4160) has theta0 equal to 2.301187753677368, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4160, 4161, 4162) has theta0 equal to 2.3116753101348877, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4194, 4195, 4196) has theta0 equal to 2.3368122577667236, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4203, 4204, 4205) has theta0 equal to 2.271120309829712, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4206, 4207, 4208) has theta0 equal to 2.3717265129089355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4209, 4210, 4211) has theta0 equal to 2.404282569885254, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4211, 4212, 4213) has theta0 equal to 2.4638004302978516, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4217, 4218, 4219) has theta0 equal to 2.541534185409546, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4219, 4220, 4221) has theta0 equal to 2.5139076709747314, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4221, 4222, 4223) has theta0 equal to 2.2893664836883545, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4224, 4225, 4226) has theta0 equal to 2.533906936645508, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4227, 4228, 4229) has theta0 equal to 2.5470705032348633, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4228, 4229, 4230) has theta0 equal to 2.312490940093994, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4229, 4230, 4231) has theta0 equal to 2.4959754943847656, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4230, 4231, 4232) has theta0 equal to 2.2786426544189453, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4231, 4232, 4233) has theta0 equal to 2.3516759872436523, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4237, 4238, 4239) has theta0 equal to 2.286816120147705, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4244, 4245, 4246) has theta0 equal to 2.5148558616638184, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4245, 4246, 4247) has theta0 equal to 2.3267335891723633, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4250, 4251, 4252) has theta0 equal to 2.2932353019714355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4252, 4253, 4254) has theta0 equal to 2.4005579948425293, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4277, 4278, 4279) has theta0 equal to 2.5604758262634277, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4286, 4287, 4288) has theta0 equal to 2.398739814758301, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4291, 4292, 4293) has theta0 equal to 2.3089566230773926, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4297, 4298, 4299) has theta0 equal to 2.3222670555114746, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4303, 4304, 4305) has theta0 equal to 2.284329414367676, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4315, 4316, 4317) has theta0 equal to 2.2796645164489746, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4325, 4326, 4327) has theta0 equal to 2.5085532665252686, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4328, 4329, 4330) has theta0 equal to 2.5340840816497803, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4329, 4330, 4331) has theta0 equal to 2.349975109100342, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4330, 4331, 4332) has theta0 equal to 2.4418365955352783, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4342, 4343, 4344) has theta0 equal to 2.3184213638305664, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4349, 4350, 4351) has theta0 equal to 2.301426649093628, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4351, 4352, 4353) has theta0 equal to 2.311504364013672, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4385, 4386, 4387) has theta0 equal to 2.336792230606079, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4394, 4395, 4396) has theta0 equal to 2.271170139312744, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4397, 4398, 4399) has theta0 equal to 2.3715498447418213, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4400, 4401, 4402) has theta0 equal to 2.404168128967285, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4402, 4403, 4404) has theta0 equal to 2.464022159576416, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4408, 4409, 4410) has theta0 equal to 2.541806697845459, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4410, 4411, 4412) has theta0 equal to 2.51389741897583, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4412, 4413, 4414) has theta0 equal to 2.2896060943603516, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4415, 4416, 4417) has theta0 equal to 2.533395290374756, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4418, 4419, 4420) has theta0 equal to 2.547632932662964, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4419, 4420, 4421) has theta0 equal to 2.312903881072998, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4420, 4421, 4422) has theta0 equal to 2.4963464736938477, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4421, 4422, 4423) has theta0 equal to 2.2786951065063477, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4422, 4423, 4424) has theta0 equal to 2.3515825271606445, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4428, 4429, 4430) has theta0 equal to 2.286383867263794, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4435, 4436, 4437) has theta0 equal to 2.5150036811828613, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4436, 4437, 4438) has theta0 equal to 2.326620101928711, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4441, 4442, 4443) has theta0 equal to 2.2930967807769775, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4443, 4444, 4445) has theta0 equal to 2.40047287940979, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4468, 4469, 4470) has theta0 equal to 2.5606913566589355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4477, 4478, 4479) has theta0 equal to 2.3991587162017822, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4482, 4483, 4484) has theta0 equal to 2.308898448944092, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4488, 4489, 4490) has theta0 equal to 2.3220129013061523, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4494, 4495, 4496) has theta0 equal to 2.2843289375305176, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4506, 4507, 4508) has theta0 equal to 2.279568910598755, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4516, 4517, 4518) has theta0 equal to 2.50836181640625, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4519, 4520, 4521) has theta0 equal to 2.5341267585754395, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4520, 4521, 4522) has theta0 equal to 2.349658489227295, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4521, 4522, 4523) has theta0 equal to 2.441474199295044, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4533, 4534, 4535) has theta0 equal to 2.318450927734375, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4540, 4541, 4542) has theta0 equal to 2.301187753677368, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4542, 4543, 4544) has theta0 equal to 2.3116753101348877, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4576, 4577, 4578) has theta0 equal to 2.3368122577667236, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4585, 4586, 4587) has theta0 equal to 2.271120309829712, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4588, 4589, 4590) has theta0 equal to 2.3717265129089355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4591, 4592, 4593) has theta0 equal to 2.404282569885254, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4593, 4594, 4595) has theta0 equal to 2.4638004302978516, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4599, 4600, 4601) has theta0 equal to 2.541534185409546, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4601, 4602, 4603) has theta0 equal to 2.5139076709747314, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4603, 4604, 4605) has theta0 equal to 2.2893664836883545, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4606, 4607, 4608) has theta0 equal to 2.533906936645508, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4609, 4610, 4611) has theta0 equal to 2.5470705032348633, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4610, 4611, 4612) has theta0 equal to 2.312490940093994, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4611, 4612, 4613) has theta0 equal to 2.4959754943847656, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4612, 4613, 4614) has theta0 equal to 2.2786426544189453, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4613, 4614, 4615) has theta0 equal to 2.3516759872436523, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4619, 4620, 4621) has theta0 equal to 2.286816120147705, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4626, 4627, 4628) has theta0 equal to 2.5148558616638184, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4627, 4628, 4629) has theta0 equal to 2.3267335891723633, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4632, 4633, 4634) has theta0 equal to 2.2932353019714355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4634, 4635, 4636) has theta0 equal to 2.4005579948425293, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4659, 4660, 4661) has theta0 equal to 2.5604758262634277, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4668, 4669, 4670) has theta0 equal to 2.398739814758301, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4673, 4674, 4675) has theta0 equal to 2.3089566230773926, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4679, 4680, 4681) has theta0 equal to 2.3222670555114746, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4685, 4686, 4687) has theta0 equal to 2.284329414367676, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4697, 4698, 4699) has theta0 equal to 2.2796645164489746, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4707, 4708, 4709) has theta0 equal to 2.5085532665252686, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4710, 4711, 4712) has theta0 equal to 2.5340840816497803, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4711, 4712, 4713) has theta0 equal to 2.349975109100342, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4712, 4713, 4714) has theta0 equal to 2.4418365955352783, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4724, 4725, 4726) has theta0 equal to 2.3184213638305664, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4731, 4732, 4733) has theta0 equal to 2.301426649093628, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4733, 4734, 4735) has theta0 equal to 2.311504364013672, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4767, 4768, 4769) has theta0 equal to 2.336792230606079, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4776, 4777, 4778) has theta0 equal to 2.271170139312744, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4779, 4780, 4781) has theta0 equal to 2.3715498447418213, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4782, 4783, 4784) has theta0 equal to 2.404168128967285, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4784, 4785, 4786) has theta0 equal to 2.464022159576416, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4790, 4791, 4792) has theta0 equal to 2.541806697845459, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4792, 4793, 4794) has theta0 equal to 2.51389741897583, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4794, 4795, 4796) has theta0 equal to 2.2896060943603516, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4797, 4798, 4799) has theta0 equal to 2.533395290374756, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4800, 4801, 4802) has theta0 equal to 2.547632932662964, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4801, 4802, 4803) has theta0 equal to 2.312903881072998, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4802, 4803, 4804) has theta0 equal to 2.4963464736938477, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4803, 4804, 4805) has theta0 equal to 2.2786951065063477, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4804, 4805, 4806) has theta0 equal to 2.3515825271606445, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4810, 4811, 4812) has theta0 equal to 2.286383867263794, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4817, 4818, 4819) has theta0 equal to 2.5150036811828613, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4818, 4819, 4820) has theta0 equal to 2.326620101928711, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4823, 4824, 4825) has theta0 equal to 2.2930967807769775, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4825, 4826, 4827) has theta0 equal to 2.40047287940979, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4850, 4851, 4852) has theta0 equal to 2.5606913566589355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4859, 4860, 4861) has theta0 equal to 2.3991587162017822, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4864, 4865, 4866) has theta0 equal to 2.308898448944092, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4870, 4871, 4872) has theta0 equal to 2.3220129013061523, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4876, 4877, 4878) has theta0 equal to 2.2843289375305176, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4888, 4889, 4890) has theta0 equal to 2.279568910598755, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4898, 4899, 4900) has theta0 equal to 2.50836181640625, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4901, 4902, 4903) has theta0 equal to 2.5341267585754395, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4902, 4903, 4904) has theta0 equal to 2.349658489227295, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4903, 4904, 4905) has theta0 equal to 2.441474199295044, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4915, 4916, 4917) has theta0 equal to 2.318450927734375, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4922, 4923, 4924) has theta0 equal to 2.301187753677368, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4924, 4925, 4926) has theta0 equal to 2.3116753101348877, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4958, 4959, 4960) has theta0 equal to 2.3368122577667236, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4967, 4968, 4969) has theta0 equal to 2.271120309829712, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4970, 4971, 4972) has theta0 equal to 2.3717265129089355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4973, 4974, 4975) has theta0 equal to 2.404282569885254, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4975, 4976, 4977) has theta0 equal to 2.4638004302978516, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4981, 4982, 4983) has theta0 equal to 2.541534185409546, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4983, 4984, 4985) has theta0 equal to 2.5139076709747314, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4985, 4986, 4987) has theta0 equal to 2.2893664836883545, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4988, 4989, 4990) has theta0 equal to 2.533906936645508, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4991, 4992, 4993) has theta0 equal to 2.5470705032348633, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4992, 4993, 4994) has theta0 equal to 2.312490940093994, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4993, 4994, 4995) has theta0 equal to 2.4959754943847656, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4994, 4995, 4996) has theta0 equal to 2.2786426544189453, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (4995, 4996, 4997) has theta0 equal to 2.3516759872436523, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5001, 5002, 5003) has theta0 equal to 2.286816120147705, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5008, 5009, 5010) has theta0 equal to 2.5148558616638184, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5009, 5010, 5011) has theta0 equal to 2.3267335891723633, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5014, 5015, 5016) has theta0 equal to 2.2932353019714355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5016, 5017, 5018) has theta0 equal to 2.4005579948425293, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5041, 5042, 5043) has theta0 equal to 2.5604758262634277, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5050, 5051, 5052) has theta0 equal to 2.398739814758301, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5055, 5056, 5057) has theta0 equal to 2.3089566230773926, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5061, 5062, 5063) has theta0 equal to 2.3222670555114746, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5067, 5068, 5069) has theta0 equal to 2.284329414367676, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5079, 5080, 5081) has theta0 equal to 2.2796645164489746, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5089, 5090, 5091) has theta0 equal to 2.5085532665252686, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5092, 5093, 5094) has theta0 equal to 2.5340840816497803, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5093, 5094, 5095) has theta0 equal to 2.349975109100342, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5094, 5095, 5096) has theta0 equal to 2.4418365955352783, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5106, 5107, 5108) has theta0 equal to 2.3184213638305664, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5113, 5114, 5115) has theta0 equal to 2.301426649093628, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5115, 5116, 5117) has theta0 equal to 2.311504364013672, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5149, 5150, 5151) has theta0 equal to 2.336792230606079, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5158, 5159, 5160) has theta0 equal to 2.271170139312744, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5161, 5162, 5163) has theta0 equal to 2.3715498447418213, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5164, 5165, 5166) has theta0 equal to 2.404168128967285, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5166, 5167, 5168) has theta0 equal to 2.464022159576416, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5172, 5173, 5174) has theta0 equal to 2.541806697845459, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5174, 5175, 5176) has theta0 equal to 2.51389741897583, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5176, 5177, 5178) has theta0 equal to 2.2896060943603516, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5179, 5180, 5181) has theta0 equal to 2.533395290374756, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5182, 5183, 5184) has theta0 equal to 2.547632932662964, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5183, 5184, 5185) has theta0 equal to 2.312903881072998, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5184, 5185, 5186) has theta0 equal to 2.4963464736938477, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5185, 5186, 5187) has theta0 equal to 2.2786951065063477, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5186, 5187, 5188) has theta0 equal to 2.3515825271606445, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5192, 5193, 5194) has theta0 equal to 2.286383867263794, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5199, 5200, 5201) has theta0 equal to 2.5150036811828613, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5200, 5201, 5202) has theta0 equal to 2.326620101928711, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5205, 5206, 5207) has theta0 equal to 2.2930967807769775, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5207, 5208, 5209) has theta0 equal to 2.40047287940979, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5232, 5233, 5234) has theta0 equal to 2.5606913566589355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5241, 5242, 5243) has theta0 equal to 2.3991587162017822, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5246, 5247, 5248) has theta0 equal to 2.308898448944092, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5252, 5253, 5254) has theta0 equal to 2.3220129013061523, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5258, 5259, 5260) has theta0 equal to 2.2843289375305176, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5270, 5271, 5272) has theta0 equal to 2.279568910598755, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5280, 5281, 5282) has theta0 equal to 2.50836181640625, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5283, 5284, 5285) has theta0 equal to 2.5341267585754395, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5284, 5285, 5286) has theta0 equal to 2.349658489227295, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5285, 5286, 5287) has theta0 equal to 2.441474199295044, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5297, 5298, 5299) has theta0 equal to 2.318450927734375, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5304, 5305, 5306) has theta0 equal to 2.301187753677368, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5306, 5307, 5308) has theta0 equal to 2.3116753101348877, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5340, 5341, 5342) has theta0 equal to 2.3368122577667236, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5349, 5350, 5351) has theta0 equal to 2.271120309829712, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5352, 5353, 5354) has theta0 equal to 2.3717265129089355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5355, 5356, 5357) has theta0 equal to 2.404282569885254, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5357, 5358, 5359) has theta0 equal to 2.4638004302978516, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5363, 5364, 5365) has theta0 equal to 2.541534185409546, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5365, 5366, 5367) has theta0 equal to 2.5139076709747314, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5367, 5368, 5369) has theta0 equal to 2.2893664836883545, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5370, 5371, 5372) has theta0 equal to 2.533906936645508, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5373, 5374, 5375) has theta0 equal to 2.5470705032348633, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5374, 5375, 5376) has theta0 equal to 2.312490940093994, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5375, 5376, 5377) has theta0 equal to 2.4959754943847656, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5376, 5377, 5378) has theta0 equal to 2.2786426544189453, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5377, 5378, 5379) has theta0 equal to 2.3516759872436523, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5383, 5384, 5385) has theta0 equal to 2.286816120147705, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5390, 5391, 5392) has theta0 equal to 2.5148558616638184, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5391, 5392, 5393) has theta0 equal to 2.3267335891723633, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5396, 5397, 5398) has theta0 equal to 2.2932353019714355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5398, 5399, 5400) has theta0 equal to 2.4005579948425293, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5423, 5424, 5425) has theta0 equal to 2.5604758262634277, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5432, 5433, 5434) has theta0 equal to 2.398739814758301, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5437, 5438, 5439) has theta0 equal to 2.3089566230773926, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5443, 5444, 5445) has theta0 equal to 2.3222670555114746, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5449, 5450, 5451) has theta0 equal to 2.284329414367676, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5461, 5462, 5463) has theta0 equal to 2.2796645164489746, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5471, 5472, 5473) has theta0 equal to 2.5085532665252686, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5474, 5475, 5476) has theta0 equal to 2.5340840816497803, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5475, 5476, 5477) has theta0 equal to 2.349975109100342, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5476, 5477, 5478) has theta0 equal to 2.4418365955352783, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5488, 5489, 5490) has theta0 equal to 2.3184213638305664, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5495, 5496, 5497) has theta0 equal to 2.301426649093628, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5497, 5498, 5499) has theta0 equal to 2.311504364013672, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5531, 5532, 5533) has theta0 equal to 2.336792230606079, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5540, 5541, 5542) has theta0 equal to 2.271170139312744, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5543, 5544, 5545) has theta0 equal to 2.3715498447418213, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5546, 5547, 5548) has theta0 equal to 2.404168128967285, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5548, 5549, 5550) has theta0 equal to 2.464022159576416, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5554, 5555, 5556) has theta0 equal to 2.541806697845459, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5556, 5557, 5558) has theta0 equal to 2.51389741897583, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5558, 5559, 5560) has theta0 equal to 2.2896060943603516, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5561, 5562, 5563) has theta0 equal to 2.533395290374756, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5564, 5565, 5566) has theta0 equal to 2.547632932662964, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5565, 5566, 5567) has theta0 equal to 2.312903881072998, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5566, 5567, 5568) has theta0 equal to 2.4963464736938477, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5567, 5568, 5569) has theta0 equal to 2.2786951065063477, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5568, 5569, 5570) has theta0 equal to 2.3515825271606445, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5574, 5575, 5576) has theta0 equal to 2.286383867263794, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5581, 5582, 5583) has theta0 equal to 2.5150036811828613, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5582, 5583, 5584) has theta0 equal to 2.326620101928711, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5587, 5588, 5589) has theta0 equal to 2.2930967807769775, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5589, 5590, 5591) has theta0 equal to 2.40047287940979, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5614, 5615, 5616) has theta0 equal to 2.5606913566589355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5623, 5624, 5625) has theta0 equal to 2.3991587162017822, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5628, 5629, 5630) has theta0 equal to 2.308898448944092, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5634, 5635, 5636) has theta0 equal to 2.3220129013061523, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5640, 5641, 5642) has theta0 equal to 2.2843289375305176, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5652, 5653, 5654) has theta0 equal to 2.279568910598755, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5662, 5663, 5664) has theta0 equal to 2.50836181640625, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5665, 5666, 5667) has theta0 equal to 2.5341267585754395, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5666, 5667, 5668) has theta0 equal to 2.349658489227295, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5667, 5668, 5669) has theta0 equal to 2.441474199295044, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5679, 5680, 5681) has theta0 equal to 2.318450927734375, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5686, 5687, 5688) has theta0 equal to 2.301187753677368, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5688, 5689, 5690) has theta0 equal to 2.3116753101348877, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5722, 5723, 5724) has theta0 equal to 2.3368122577667236, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5731, 5732, 5733) has theta0 equal to 2.271120309829712, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5734, 5735, 5736) has theta0 equal to 2.3717265129089355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5737, 5738, 5739) has theta0 equal to 2.404282569885254, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5739, 5740, 5741) has theta0 equal to 2.4638004302978516, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5745, 5746, 5747) has theta0 equal to 2.541534185409546, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5747, 5748, 5749) has theta0 equal to 2.5139076709747314, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5749, 5750, 5751) has theta0 equal to 2.2893664836883545, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5752, 5753, 5754) has theta0 equal to 2.533906936645508, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5755, 5756, 5757) has theta0 equal to 2.5470705032348633, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5756, 5757, 5758) has theta0 equal to 2.312490940093994, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5757, 5758, 5759) has theta0 equal to 2.4959754943847656, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5758, 5759, 5760) has theta0 equal to 2.2786426544189453, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5759, 5760, 5761) has theta0 equal to 2.3516759872436523, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5765, 5766, 5767) has theta0 equal to 2.286816120147705, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5772, 5773, 5774) has theta0 equal to 2.5148558616638184, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5773, 5774, 5775) has theta0 equal to 2.3267335891723633, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5778, 5779, 5780) has theta0 equal to 2.2932353019714355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5780, 5781, 5782) has theta0 equal to 2.4005579948425293, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5805, 5806, 5807) has theta0 equal to 2.5604758262634277, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5814, 5815, 5816) has theta0 equal to 2.398739814758301, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5819, 5820, 5821) has theta0 equal to 2.3089566230773926, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5825, 5826, 5827) has theta0 equal to 2.3222670555114746, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5831, 5832, 5833) has theta0 equal to 2.284329414367676, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5843, 5844, 5845) has theta0 equal to 2.2796645164489746, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5853, 5854, 5855) has theta0 equal to 2.5085532665252686, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5856, 5857, 5858) has theta0 equal to 2.5340840816497803, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5857, 5858, 5859) has theta0 equal to 2.349975109100342, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5858, 5859, 5860) has theta0 equal to 2.4418365955352783, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5870, 5871, 5872) has theta0 equal to 2.3184213638305664, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5877, 5878, 5879) has theta0 equal to 2.301426649093628, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5879, 5880, 5881) has theta0 equal to 2.311504364013672, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5913, 5914, 5915) has theta0 equal to 2.336792230606079, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5922, 5923, 5924) has theta0 equal to 2.271170139312744, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5925, 5926, 5927) has theta0 equal to 2.3715498447418213, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5928, 5929, 5930) has theta0 equal to 2.404168128967285, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5930, 5931, 5932) has theta0 equal to 2.464022159576416, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5936, 5937, 5938) has theta0 equal to 2.541806697845459, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5938, 5939, 5940) has theta0 equal to 2.51389741897583, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5940, 5941, 5942) has theta0 equal to 2.2896060943603516, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5943, 5944, 5945) has theta0 equal to 2.533395290374756, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5946, 5947, 5948) has theta0 equal to 2.547632932662964, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5947, 5948, 5949) has theta0 equal to 2.312903881072998, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5948, 5949, 5950) has theta0 equal to 2.4963464736938477, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5949, 5950, 5951) has theta0 equal to 2.2786951065063477, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5950, 5951, 5952) has theta0 equal to 2.3515825271606445, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5956, 5957, 5958) has theta0 equal to 2.286383867263794, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5963, 5964, 5965) has theta0 equal to 2.5150036811828613, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5964, 5965, 5966) has theta0 equal to 2.326620101928711, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5969, 5970, 5971) has theta0 equal to 2.2930967807769775, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5971, 5972, 5973) has theta0 equal to 2.40047287940979, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (5996, 5997, 5998) has theta0 equal to 2.5606913566589355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6005, 6006, 6007) has theta0 equal to 2.3991587162017822, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6010, 6011, 6012) has theta0 equal to 2.308898448944092, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6016, 6017, 6018) has theta0 equal to 2.3220129013061523, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6022, 6023, 6024) has theta0 equal to 2.2843289375305176, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6034, 6035, 6036) has theta0 equal to 2.279568910598755, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6044, 6045, 6046) has theta0 equal to 2.50836181640625, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6047, 6048, 6049) has theta0 equal to 2.5341267585754395, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6048, 6049, 6050) has theta0 equal to 2.349658489227295, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6049, 6050, 6051) has theta0 equal to 2.441474199295044, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6061, 6062, 6063) has theta0 equal to 2.318450927734375, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6068, 6069, 6070) has theta0 equal to 2.301187753677368, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6070, 6071, 6072) has theta0 equal to 2.3116753101348877, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6104, 6105, 6106) has theta0 equal to 2.3368122577667236, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6113, 6114, 6115) has theta0 equal to 2.271120309829712, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6116, 6117, 6118) has theta0 equal to 2.3717265129089355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6119, 6120, 6121) has theta0 equal to 2.404282569885254, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6121, 6122, 6123) has theta0 equal to 2.4638004302978516, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6127, 6128, 6129) has theta0 equal to 2.541534185409546, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6129, 6130, 6131) has theta0 equal to 2.5139076709747314, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6131, 6132, 6133) has theta0 equal to 2.2893664836883545, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6134, 6135, 6136) has theta0 equal to 2.533906936645508, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6137, 6138, 6139) has theta0 equal to 2.5470705032348633, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6138, 6139, 6140) has theta0 equal to 2.312490940093994, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6139, 6140, 6141) has theta0 equal to 2.4959754943847656, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6140, 6141, 6142) has theta0 equal to 2.2786426544189453, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6141, 6142, 6143) has theta0 equal to 2.3516759872436523, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6147, 6148, 6149) has theta0 equal to 2.286816120147705, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6154, 6155, 6156) has theta0 equal to 2.5148558616638184, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6155, 6156, 6157) has theta0 equal to 2.3267335891723633, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6160, 6161, 6162) has theta0 equal to 2.2932353019714355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6162, 6163, 6164) has theta0 equal to 2.4005579948425293, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6187, 6188, 6189) has theta0 equal to 2.5604758262634277, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6196, 6197, 6198) has theta0 equal to 2.398739814758301, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6201, 6202, 6203) has theta0 equal to 2.3089566230773926, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6207, 6208, 6209) has theta0 equal to 2.3222670555114746, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6213, 6214, 6215) has theta0 equal to 2.284329414367676, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6225, 6226, 6227) has theta0 equal to 2.2796645164489746, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6235, 6236, 6237) has theta0 equal to 2.5085532665252686, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6238, 6239, 6240) has theta0 equal to 2.5340840816497803, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6239, 6240, 6241) has theta0 equal to 2.349975109100342, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6240, 6241, 6242) has theta0 equal to 2.4418365955352783, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6252, 6253, 6254) has theta0 equal to 2.3184213638305664, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6259, 6260, 6261) has theta0 equal to 2.301426649093628, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6261, 6262, 6263) has theta0 equal to 2.311504364013672, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6295, 6296, 6297) has theta0 equal to 2.336792230606079, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6304, 6305, 6306) has theta0 equal to 2.271170139312744, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6307, 6308, 6309) has theta0 equal to 2.3715498447418213, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6310, 6311, 6312) has theta0 equal to 2.404168128967285, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6312, 6313, 6314) has theta0 equal to 2.464022159576416, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6318, 6319, 6320) has theta0 equal to 2.541806697845459, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6320, 6321, 6322) has theta0 equal to 2.51389741897583, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6322, 6323, 6324) has theta0 equal to 2.2896060943603516, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6325, 6326, 6327) has theta0 equal to 2.533395290374756, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6328, 6329, 6330) has theta0 equal to 2.547632932662964, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6329, 6330, 6331) has theta0 equal to 2.312903881072998, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6330, 6331, 6332) has theta0 equal to 2.4963464736938477, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6331, 6332, 6333) has theta0 equal to 2.2786951065063477, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6332, 6333, 6334) has theta0 equal to 2.3515825271606445, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6338, 6339, 6340) has theta0 equal to 2.286383867263794, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6345, 6346, 6347) has theta0 equal to 2.5150036811828613, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6346, 6347, 6348) has theta0 equal to 2.326620101928711, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6351, 6352, 6353) has theta0 equal to 2.2930967807769775, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6353, 6354, 6355) has theta0 equal to 2.40047287940979, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6378, 6379, 6380) has theta0 equal to 2.5606913566589355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6387, 6388, 6389) has theta0 equal to 2.3991587162017822, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6392, 6393, 6394) has theta0 equal to 2.308898448944092, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6398, 6399, 6400) has theta0 equal to 2.3220129013061523, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6404, 6405, 6406) has theta0 equal to 2.2843289375305176, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6416, 6417, 6418) has theta0 equal to 2.279568910598755, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6426, 6427, 6428) has theta0 equal to 2.50836181640625, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6429, 6430, 6431) has theta0 equal to 2.5341267585754395, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6430, 6431, 6432) has theta0 equal to 2.349658489227295, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6431, 6432, 6433) has theta0 equal to 2.441474199295044, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6443, 6444, 6445) has theta0 equal to 2.318450927734375, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6450, 6451, 6452) has theta0 equal to 2.301187753677368, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6452, 6453, 6454) has theta0 equal to 2.3116753101348877, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6486, 6487, 6488) has theta0 equal to 2.3368122577667236, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6495, 6496, 6497) has theta0 equal to 2.271120309829712, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6498, 6499, 6500) has theta0 equal to 2.3717265129089355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6501, 6502, 6503) has theta0 equal to 2.404282569885254, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6503, 6504, 6505) has theta0 equal to 2.4638004302978516, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6509, 6510, 6511) has theta0 equal to 2.541534185409546, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6511, 6512, 6513) has theta0 equal to 2.5139076709747314, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6513, 6514, 6515) has theta0 equal to 2.2893664836883545, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6516, 6517, 6518) has theta0 equal to 2.533906936645508, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6519, 6520, 6521) has theta0 equal to 2.5470705032348633, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6520, 6521, 6522) has theta0 equal to 2.312490940093994, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6521, 6522, 6523) has theta0 equal to 2.4959754943847656, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6522, 6523, 6524) has theta0 equal to 2.2786426544189453, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6523, 6524, 6525) has theta0 equal to 2.3516759872436523, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6529, 6530, 6531) has theta0 equal to 2.286816120147705, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6536, 6537, 6538) has theta0 equal to 2.5148558616638184, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6537, 6538, 6539) has theta0 equal to 2.3267335891723633, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6542, 6543, 6544) has theta0 equal to 2.2932353019714355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6544, 6545, 6546) has theta0 equal to 2.4005579948425293, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6569, 6570, 6571) has theta0 equal to 2.5604758262634277, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6578, 6579, 6580) has theta0 equal to 2.398739814758301, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6583, 6584, 6585) has theta0 equal to 2.3089566230773926, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6589, 6590, 6591) has theta0 equal to 2.3222670555114746, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6595, 6596, 6597) has theta0 equal to 2.284329414367676, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6607, 6608, 6609) has theta0 equal to 2.2796645164489746, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6617, 6618, 6619) has theta0 equal to 2.5085532665252686, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6620, 6621, 6622) has theta0 equal to 2.5340840816497803, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6621, 6622, 6623) has theta0 equal to 2.349975109100342, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6622, 6623, 6624) has theta0 equal to 2.4418365955352783, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6634, 6635, 6636) has theta0 equal to 2.3184213638305664, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6641, 6642, 6643) has theta0 equal to 2.301426649093628, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6643, 6644, 6645) has theta0 equal to 2.311504364013672, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6677, 6678, 6679) has theta0 equal to 2.336792230606079, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6686, 6687, 6688) has theta0 equal to 2.271170139312744, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6689, 6690, 6691) has theta0 equal to 2.3715498447418213, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6692, 6693, 6694) has theta0 equal to 2.404168128967285, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6694, 6695, 6696) has theta0 equal to 2.464022159576416, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6700, 6701, 6702) has theta0 equal to 2.541806697845459, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6702, 6703, 6704) has theta0 equal to 2.51389741897583, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6704, 6705, 6706) has theta0 equal to 2.2896060943603516, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6707, 6708, 6709) has theta0 equal to 2.533395290374756, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6710, 6711, 6712) has theta0 equal to 2.547632932662964, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6711, 6712, 6713) has theta0 equal to 2.312903881072998, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6712, 6713, 6714) has theta0 equal to 2.4963464736938477, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6713, 6714, 6715) has theta0 equal to 2.2786951065063477, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6714, 6715, 6716) has theta0 equal to 2.3515825271606445, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6720, 6721, 6722) has theta0 equal to 2.286383867263794, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6727, 6728, 6729) has theta0 equal to 2.5150036811828613, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6728, 6729, 6730) has theta0 equal to 2.326620101928711, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6733, 6734, 6735) has theta0 equal to 2.2930967807769775, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6735, 6736, 6737) has theta0 equal to 2.40047287940979, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6760, 6761, 6762) has theta0 equal to 2.5606913566589355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6769, 6770, 6771) has theta0 equal to 2.3991587162017822, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6774, 6775, 6776) has theta0 equal to 2.308898448944092, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6780, 6781, 6782) has theta0 equal to 2.3220129013061523, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6786, 6787, 6788) has theta0 equal to 2.2843289375305176, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6798, 6799, 6800) has theta0 equal to 2.279568910598755, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6808, 6809, 6810) has theta0 equal to 2.50836181640625, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6811, 6812, 6813) has theta0 equal to 2.5341267585754395, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6812, 6813, 6814) has theta0 equal to 2.349658489227295, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6813, 6814, 6815) has theta0 equal to 2.441474199295044, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6825, 6826, 6827) has theta0 equal to 2.318450927734375, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6832, 6833, 6834) has theta0 equal to 2.301187753677368, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6834, 6835, 6836) has theta0 equal to 2.3116753101348877, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6868, 6869, 6870) has theta0 equal to 2.3368122577667236, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6877, 6878, 6879) has theta0 equal to 2.271120309829712, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6880, 6881, 6882) has theta0 equal to 2.3717265129089355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6883, 6884, 6885) has theta0 equal to 2.404282569885254, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6885, 6886, 6887) has theta0 equal to 2.4638004302978516, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6891, 6892, 6893) has theta0 equal to 2.541534185409546, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6893, 6894, 6895) has theta0 equal to 2.5139076709747314, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6895, 6896, 6897) has theta0 equal to 2.2893664836883545, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6898, 6899, 6900) has theta0 equal to 2.533906936645508, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6901, 6902, 6903) has theta0 equal to 2.5470705032348633, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6902, 6903, 6904) has theta0 equal to 2.312490940093994, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6903, 6904, 6905) has theta0 equal to 2.4959754943847656, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6904, 6905, 6906) has theta0 equal to 2.2786426544189453, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6905, 6906, 6907) has theta0 equal to 2.3516759872436523, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6911, 6912, 6913) has theta0 equal to 2.286816120147705, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6918, 6919, 6920) has theta0 equal to 2.5148558616638184, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6919, 6920, 6921) has theta0 equal to 2.3267335891723633, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6924, 6925, 6926) has theta0 equal to 2.2932353019714355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6926, 6927, 6928) has theta0 equal to 2.4005579948425293, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6951, 6952, 6953) has theta0 equal to 2.5604758262634277, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6960, 6961, 6962) has theta0 equal to 2.398739814758301, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6965, 6966, 6967) has theta0 equal to 2.3089566230773926, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6971, 6972, 6973) has theta0 equal to 2.3222670555114746, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6977, 6978, 6979) has theta0 equal to 2.284329414367676, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6989, 6990, 6991) has theta0 equal to 2.2796645164489746, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (6999, 7000, 7001) has theta0 equal to 2.5085532665252686, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7002, 7003, 7004) has theta0 equal to 2.5340840816497803, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7003, 7004, 7005) has theta0 equal to 2.349975109100342, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7004, 7005, 7006) has theta0 equal to 2.4418365955352783, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7016, 7017, 7018) has theta0 equal to 2.3184213638305664, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7023, 7024, 7025) has theta0 equal to 2.301426649093628, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7025, 7026, 7027) has theta0 equal to 2.311504364013672, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7059, 7060, 7061) has theta0 equal to 2.336792230606079, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7068, 7069, 7070) has theta0 equal to 2.271170139312744, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7071, 7072, 7073) has theta0 equal to 2.3715498447418213, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7074, 7075, 7076) has theta0 equal to 2.404168128967285, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7076, 7077, 7078) has theta0 equal to 2.464022159576416, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7082, 7083, 7084) has theta0 equal to 2.541806697845459, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7084, 7085, 7086) has theta0 equal to 2.51389741897583, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7086, 7087, 7088) has theta0 equal to 2.2896060943603516, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7089, 7090, 7091) has theta0 equal to 2.533395290374756, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7092, 7093, 7094) has theta0 equal to 2.547632932662964, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7093, 7094, 7095) has theta0 equal to 2.312903881072998, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7094, 7095, 7096) has theta0 equal to 2.4963464736938477, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7095, 7096, 7097) has theta0 equal to 2.2786951065063477, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7096, 7097, 7098) has theta0 equal to 2.3515825271606445, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7102, 7103, 7104) has theta0 equal to 2.286383867263794, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7109, 7110, 7111) has theta0 equal to 2.5150036811828613, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7110, 7111, 7112) has theta0 equal to 2.326620101928711, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7115, 7116, 7117) has theta0 equal to 2.2930967807769775, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7117, 7118, 7119) has theta0 equal to 2.40047287940979, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7142, 7143, 7144) has theta0 equal to 2.5606913566589355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7151, 7152, 7153) has theta0 equal to 2.3991587162017822, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7156, 7157, 7158) has theta0 equal to 2.308898448944092, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7162, 7163, 7164) has theta0 equal to 2.3220129013061523, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7168, 7169, 7170) has theta0 equal to 2.2843289375305176, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7180, 7181, 7182) has theta0 equal to 2.279568910598755, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7190, 7191, 7192) has theta0 equal to 2.50836181640625, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7193, 7194, 7195) has theta0 equal to 2.5341267585754395, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7194, 7195, 7196) has theta0 equal to 2.349658489227295, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7195, 7196, 7197) has theta0 equal to 2.441474199295044, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7207, 7208, 7209) has theta0 equal to 2.318450927734375, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7214, 7215, 7216) has theta0 equal to 2.301187753677368, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7216, 7217, 7218) has theta0 equal to 2.3116753101348877, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7250, 7251, 7252) has theta0 equal to 2.3368122577667236, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7259, 7260, 7261) has theta0 equal to 2.271120309829712, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7262, 7263, 7264) has theta0 equal to 2.3717265129089355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7265, 7266, 7267) has theta0 equal to 2.404282569885254, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7267, 7268, 7269) has theta0 equal to 2.4638004302978516, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7273, 7274, 7275) has theta0 equal to 2.541534185409546, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7275, 7276, 7277) has theta0 equal to 2.5139076709747314, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7277, 7278, 7279) has theta0 equal to 2.2893664836883545, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7280, 7281, 7282) has theta0 equal to 2.533906936645508, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7283, 7284, 7285) has theta0 equal to 2.5470705032348633, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7284, 7285, 7286) has theta0 equal to 2.312490940093994, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7285, 7286, 7287) has theta0 equal to 2.4959754943847656, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7286, 7287, 7288) has theta0 equal to 2.2786426544189453, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7287, 7288, 7289) has theta0 equal to 2.3516759872436523, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7293, 7294, 7295) has theta0 equal to 2.286816120147705, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7300, 7301, 7302) has theta0 equal to 2.5148558616638184, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7301, 7302, 7303) has theta0 equal to 2.3267335891723633, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7306, 7307, 7308) has theta0 equal to 2.2932353019714355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7308, 7309, 7310) has theta0 equal to 2.4005579948425293, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7333, 7334, 7335) has theta0 equal to 2.5604758262634277, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7342, 7343, 7344) has theta0 equal to 2.398739814758301, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7347, 7348, 7349) has theta0 equal to 2.3089566230773926, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7353, 7354, 7355) has theta0 equal to 2.3222670555114746, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7359, 7360, 7361) has theta0 equal to 2.284329414367676, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7371, 7372, 7373) has theta0 equal to 2.2796645164489746, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7381, 7382, 7383) has theta0 equal to 2.5085532665252686, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7384, 7385, 7386) has theta0 equal to 2.5340840816497803, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7385, 7386, 7387) has theta0 equal to 2.349975109100342, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7386, 7387, 7388) has theta0 equal to 2.4418365955352783, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7398, 7399, 7400) has theta0 equal to 2.3184213638305664, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7405, 7406, 7407) has theta0 equal to 2.301426649093628, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7407, 7408, 7409) has theta0 equal to 2.311504364013672, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7441, 7442, 7443) has theta0 equal to 2.336792230606079, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7450, 7451, 7452) has theta0 equal to 2.271170139312744, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7453, 7454, 7455) has theta0 equal to 2.3715498447418213, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7456, 7457, 7458) has theta0 equal to 2.404168128967285, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7458, 7459, 7460) has theta0 equal to 2.464022159576416, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7464, 7465, 7466) has theta0 equal to 2.541806697845459, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7466, 7467, 7468) has theta0 equal to 2.51389741897583, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7468, 7469, 7470) has theta0 equal to 2.2896060943603516, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7471, 7472, 7473) has theta0 equal to 2.533395290374756, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7474, 7475, 7476) has theta0 equal to 2.547632932662964, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7475, 7476, 7477) has theta0 equal to 2.312903881072998, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7476, 7477, 7478) has theta0 equal to 2.4963464736938477, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7477, 7478, 7479) has theta0 equal to 2.2786951065063477, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7478, 7479, 7480) has theta0 equal to 2.3515825271606445, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7484, 7485, 7486) has theta0 equal to 2.286383867263794, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7491, 7492, 7493) has theta0 equal to 2.5150036811828613, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7492, 7493, 7494) has theta0 equal to 2.326620101928711, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7497, 7498, 7499) has theta0 equal to 2.2930967807769775, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7499, 7500, 7501) has theta0 equal to 2.40047287940979, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7524, 7525, 7526) has theta0 equal to 2.5606913566589355, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7533, 7534, 7535) has theta0 equal to 2.3991587162017822, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7538, 7539, 7540) has theta0 equal to 2.308898448944092, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7544, 7545, 7546) has theta0 equal to 2.3220129013061523, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7550, 7551, 7552) has theta0 equal to 2.2843289375305176, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7562, 7563, 7564) has theta0 equal to 2.279568910598755, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7572, 7573, 7574) has theta0 equal to 2.50836181640625, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7575, 7576, 7577) has theta0 equal to 2.5341267585754395, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7576, 7577, 7578) has theta0 equal to 2.349658489227295, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7577, 7578, 7579) has theta0 equal to 2.441474199295044, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7589, 7590, 7591) has theta0 equal to 2.318450927734375, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7596, 7597, 7598) has theta0 equal to 2.301187753677368, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7598, 7599, 7600) has theta0 equal to 2.3116753101348877, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (7632, 7633, 7634) has theta0 equal to 2.3368122577667236, which is larger than the threshold value equal to 2.2689280275926285!\n", "Add protein dihedrals.\n", "Add native pairs.\n", "Add protein and DNA nonbonded contacts.\n", @@ -229,8 +2821,8 @@ "Add electrostatic interactions between native pair atoms.\n", "Use platform: CPU\n", "#\"Step\",\"Time (ps)\",\"Potential Energy (kJ/mole)\",\"Kinetic Energy (kJ/mole)\",\"Total Energy (kJ/mole)\",\"Temperature (K)\",\"Speed (ns/day)\"\n", - "100,0.5000000000000003,-56734.92611327802,14185.200466169605,-42549.72564710842,148.8927404825583,0\n", - "200,1.0000000000000007,-57002.97021536848,15648.380889662996,-41354.589325705485,164.25078519922832,1.63\n" + "100,0.5000000000000003,-57084.969614635345,14285.752326147942,-42799.2172884874,149.94816737120178,0\n", + "200,1.0000000000000007,-57123.65296028325,15526.673128638564,-41596.97983164469,162.97329870052556,17.9\n" ] } ], @@ -281,7 +2873,28 @@ ] }, { - "attachments": {}, + "cell_type": "code", + "execution_count": 23, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Show HP1alpha dimer NPT compression trajectory.\n" + ] + } + ], + "source": [ + "# visualize compression trajectory\n", + "try:\n", + " nglview.show_mdtraj(npt_traj)\n", + " print('Show HP1alpha dimer NPT compression trajectory.')\n", + "except NameError:\n", + " print('Please install nglview to visualize molecules in the jupyter notebooks.')" + ] + }, + { "cell_type": "markdown", "metadata": {}, "source": [ @@ -289,7 +2902,6 @@ ] }, { - "attachments": {}, "cell_type": "markdown", "metadata": {}, "source": [ @@ -300,7 +2912,7 @@ }, { "cell_type": "code", - "execution_count": 6, + "execution_count": 24, "metadata": {}, "outputs": [], "source": [ @@ -319,11 +2931,18 @@ " # convert CA pdb to AA pdb\n", " # note each molecule has 2 monomers, and each monomer has 191 residues\n", " # thus there are 2*n_mol chains, and each chain has 191 residues\n", - " multiple_chains_CA2AA('slab_NVT_relaxed.pdb', [2*n_mol], [191])\n" + " multiple_chains_CA2AA('slab_NVT_relaxed.pdb', [2*n_mol], [191])\n", + " \n", + " # show all-aton structure\n", + " try:\n", + " pdb = mdtraj.load_pdb('slab_NVT_relaxed_AA.pdb')\n", + " nglview.show_mdtraj(pdb)\n", + " print('Show HP1alpha dimer condensate all-atom structure.')\n", + " except NameError:\n", + " print('Please install nglview to visualize molecules in the jupyter notebooks.')" ] }, { - "attachments": {}, "cell_type": "markdown", "metadata": {}, "source": [ @@ -333,9 +2952,9 @@ ], "metadata": { "kernelspec": { - "display_name": "py38", + "display_name": "Python [conda env:.conda-py39]", "language": "python", - "name": "python3" + "name": "conda-env-.conda-py39-py" }, "language_info": { "codemirror_mode": { @@ -349,7 +2968,6 @@ "pygments_lexer": "ipython3", "version": "3.9.16" }, - "orig_nbformat": 4, "vscode": { "interpreter": { "hash": "95d07581651f3c45a5651aa035df7e4a83b5587ddccf2e46662da40695cb8d28" @@ -357,5 +2975,5 @@ } }, "nbformat": 4, - "nbformat_minor": 2 + "nbformat_minor": 4 } diff --git a/tutorials/MOFF-protein-condensate/hp1alpha_dimer.ipynb b/tutorials/MOFF-protein-condensate/hp1alpha_dimer.ipynb index ee21e02..5a031b3 100644 --- a/tutorials/MOFF-protein-condensate/hp1alpha_dimer.ipynb +++ b/tutorials/MOFF-protein-condensate/hp1alpha_dimer.ipynb @@ -1,7 +1,6 @@ { "cells": [ { - "attachments": {}, "cell_type": "markdown", "metadata": {}, "source": [ @@ -12,7 +11,20 @@ "cell_type": "code", "execution_count": 1, "metadata": {}, - "outputs": [], + "outputs": [ + { + "data": { + "application/vnd.jupyter.widget-view+json": { + "model_id": "9b13303ac0f64ff6921f73635214f8e4", + "version_major": 2, + "version_minor": 0 + }, + "text/plain": [] + }, + "metadata": {}, + "output_type": "display_data" + } + ], "source": [ "# load packages\n", "import numpy as np\n", @@ -26,6 +38,11 @@ " import simtk.openmm as mm\n", " import simtk.openmm.app as app\n", " import simtk.unit as unit\n", + "import mdtraj\n", + "try:\n", + " import nglview\n", + "except ImportError:\n", + " print('Please install nglview to visualize molecules in the jupyter notebooks.')\n", "\n", "sys.path.append('../../')\n", "from openabc.forcefields.parsers import MOFFParser\n", @@ -36,7 +53,6 @@ ] }, { - "attachments": {}, "cell_type": "markdown", "metadata": {}, "source": [ @@ -53,12 +69,42 @@ "output_type": "stream", "text": [ "Parse molecule with default settings.\n", - "Get native pairs with shadow algorithm.\n" + "Get native pairs with shadow algorithm.\n", + "Show HP1alpha dimer all-atom structure.\n" ] } ], "source": [ - "hp1alpha_dimer_parser = MOFFParser.from_atomistic_pdb('input-pdb/hp1a.pdb', 'hp1alpha_dimer_CA.pdb')" + "hp1alpha_dimer_parser = MOFFParser.from_atomistic_pdb('input-pdb/hp1a.pdb', 'hp1alpha_dimer_CA.pdb')\n", + "\n", + "try:\n", + " pdb = mdtraj.load_pdb('input-pdb/hp1a.pdb')\n", + " nglview.show_mdtraj(pdb)\n", + " print('Show HP1alpha dimer all-atom structure.')\n", + "except NameError:\n", + " print('Please install nglview to visualize molecules in the jupyter notebooks.')" + ] + }, + { + "cell_type": "code", + "execution_count": 3, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Show HP1alpha dimer CG structure.\n" + ] + } + ], + "source": [ + "try:\n", + " pdb = mdtraj.load_pdb('hp1alpha_dimer_CA.pdb')\n", + " nglview.show_mdtraj(pdb)\n", + " print('Show HP1alpha dimer CG structure.')\n", + "except NameError:\n", + " print('Please install nglview to visualize molecules in the jupyter notebooks.')" ] }, { @@ -70,7 +116,7 @@ }, { "cell_type": "code", - "execution_count": 3, + "execution_count": 4, "metadata": {}, "outputs": [ { @@ -104,7 +150,6 @@ ] }, { - "attachments": {}, "cell_type": "markdown", "metadata": {}, "source": [ @@ -115,7 +160,7 @@ }, { "cell_type": "code", - "execution_count": 4, + "execution_count": 5, "metadata": {}, "outputs": [ { @@ -157,7 +202,6 @@ ] }, { - "attachments": {}, "cell_type": "markdown", "metadata": {}, "source": [ @@ -166,7 +210,7 @@ }, { "cell_type": "code", - "execution_count": 5, + "execution_count": 6, "metadata": {}, "outputs": [ { @@ -245,11 +289,11 @@ "Add electrostatic interactions between native pair atoms.\n", "Use platform: CPU\n", "#\"Step\",\"Time (ps)\",\"Potential Energy (kJ/mole)\",\"Kinetic Energy (kJ/mole)\",\"Total Energy (kJ/mole)\",\"Temperature (K)\",\"Speed (ns/day)\"\n", - "100,1.0000000000000007,-2279.527086897759,1062.5062400844126,-1217.0208468133465,223.60477295283366,0\n", - "200,2.0000000000000013,-2165.587265453936,1317.4663994752896,-848.1208659786466,277.26121881811724,89.2\n", - "300,2.99999999999998,-1999.7530503036592,1415.1542899149717,-584.5987603886874,297.8196661362911,87.7\n", - "400,3.9999999999999587,-2000.01317318837,1446.6328969901328,-553.3802761982372,304.4443489121341,87.3\n", - "500,4.999999999999938,-1961.9919826886746,1548.6765365204697,-413.31544616820497,325.9194649986514,87\n" + "100,1.0000000000000007,-2314.017818668309,1240.026131724051,-1073.9916869442577,260.9638900734441,0\n", + "200,2.0000000000000013,-2150.8490976364124,1407.8354040181857,-743.0136936182266,296.27940429360444,107\n", + "300,2.99999999999998,-2027.7669061115287,1381.4841372583683,-646.2827688531604,290.7337719024192,102\n", + "400,3.9999999999999587,-1953.6872865381126,1428.6952451031282,-524.9920414349845,300.66936442151876,100\n", + "500,4.999999999999938,-1909.366066654338,1358.8116283595525,-550.5544382947855,285.96233526202076,102\n" ] } ], @@ -282,7 +326,6 @@ ] }, { - "attachments": {}, "cell_type": "markdown", "metadata": {}, "source": [ @@ -293,7 +336,7 @@ }, { "cell_type": "code", - "execution_count": 6, + "execution_count": 7, "metadata": {}, "outputs": [ { @@ -331,11 +374,11 @@ "Add electrostatic interactions between native pair atoms.\n", "Use platform: CPU\n", "#\"Step\",\"Time (ps)\",\"Potential Energy (kJ/mole)\",\"Kinetic Energy (kJ/mole)\",\"Total Energy (kJ/mole)\",\"Temperature (K)\",\"Speed (ns/day)\"\n", - "100,1.0000000000000007,157249.36706366824,488.3985619961382,157737.76562566438,259.3414801357898,0\n", - "200,2.0000000000000013,157333.14306622624,545.810512189521,157878.95357841576,289.82744241991276,78.9\n", - "300,2.99999999999998,157381.74138256322,501.8865532041983,157883.62793576744,266.50365438474785,78.8\n", - "400,3.9999999999999587,157432.80188814315,538.6599754312424,157971.4618635744,286.03048040782556,78.7\n", - "500,4.999999999999938,157437.0538611569,506.2946518108074,157943.3485129677,268.8443713855312,78.6\n" + "100,1.0000000000000007,157211.35510006425,457.44219473014755,157668.7972947944,242.90353225654812,0\n", + "200,2.0000000000000013,157333.02704632937,490.97129259496626,157823.99833892434,260.70760979588493,97\n", + "300,2.99999999999998,157359.8040688202,543.4792713228804,157903.28334014307,288.5895447192386,96.9\n", + "400,3.9999999999999587,157470.17750337013,512.4629518942786,157982.6404552644,272.1197620153295,97\n", + "500,4.999999999999938,157466.11102865377,522.1495755448786,157988.26060419864,277.26339574102593,99.1\n" ] } ], @@ -372,7 +415,7 @@ ], "metadata": { "kernelspec": { - "display_name": "py38", + "display_name": "Python 3 (ipykernel)", "language": "python", "name": "python3" }, @@ -386,15 +429,40 @@ "name": "python", "nbconvert_exporter": "python", "pygments_lexer": "ipython3", - "version": "3.9.16" + "version": "3.8.13" + }, + "latex_envs": { + "LaTeX_envs_menu_present": true, + "autoclose": false, + "autocomplete": true, + "bibliofile": "biblio.bib", + "cite_by": "apalike", + "current_citInitial": 1, + "eqLabelWithNumbers": true, + "eqNumInitial": 1, + "hotkeys": { + "equation": "Ctrl-E", + "itemize": "Ctrl-I" + }, + "labels_anchors": false, + "latex_user_defs": false, + "report_style_numbering": false, + "user_envs_cfg": false }, - "orig_nbformat": 4, - "vscode": { - "interpreter": { - "hash": "95d07581651f3c45a5651aa035df7e4a83b5587ddccf2e46662da40695cb8d28" - } + "toc": { + "base_numbering": 1, + "nav_menu": {}, + "number_sections": true, + "sideBar": true, + "skip_h1_title": false, + "title_cell": "Table of Contents", + "title_sidebar": "Contents", + "toc_cell": false, + "toc_position": {}, + "toc_section_display": true, + "toc_window_display": false } }, "nbformat": 4, - "nbformat_minor": 2 + "nbformat_minor": 4 } diff --git a/tutorials/MOFF-protein-with-stride/.gitignore b/tutorials/MOFF-protein-with-stride/.gitignore new file mode 100644 index 0000000..e5fab6d --- /dev/null +++ b/tutorials/MOFF-protein-with-stride/.gitignore @@ -0,0 +1,3 @@ +*.csv +IBB_CA.pdb + diff --git a/tutorials/MOFF-protein-with-stride/IBB.pdb b/tutorials/MOFF-protein-with-stride/IBB.pdb new file mode 100644 index 0000000..1e1ff14 --- /dev/null +++ b/tutorials/MOFF-protein-with-stride/IBB.pdb @@ -0,0 +1,774 @@ +ATOM 1 N GLY 1 -4.676 33.638 -36.243 1.00 4.14 N +ATOM 2 CA GLY 1 -4.596 33.698 -34.768 1.00 4.14 C +ATOM 3 C GLY 1 -4.231 32.363 -34.215 1.00 4.14 C +ATOM 4 O GLY 1 -4.284 32.144 -33.007 1.00 4.14 O +ATOM 5 N CYS 2 -3.862 31.424 -35.106 1.00 12.19 N +ATOM 6 CA CYS 2 -3.474 30.127 -34.652 1.00 12.19 C +ATOM 7 CB CYS 2 -3.164 29.143 -35.797 1.00 12.19 C +ATOM 8 SG CYS 2 -1.777 29.671 -36.846 1.00 12.19 S +ATOM 9 C CYS 2 -2.240 30.302 -33.841 1.00 12.19 C +ATOM 10 O CYS 2 -2.089 29.708 -32.774 1.00 12.19 O +ATOM 11 N THR 3 -1.326 31.164 -34.323 1.00 83.77 N +ATOM 12 CA THR 3 -0.108 31.372 -33.604 1.00 83.77 C +ATOM 13 CB THR 3 0.841 32.302 -34.303 1.00 83.77 C +ATOM 14 OG1 THR 3 2.092 32.328 -33.633 1.00 83.77 O +ATOM 15 CG2 THR 3 0.225 33.709 -34.341 1.00 83.77 C +ATOM 16 C THR 3 -0.479 31.966 -32.288 1.00 83.77 C +ATOM 17 O THR 3 -1.303 32.876 -32.211 1.00 83.77 O +ATOM 18 N ASN 4 0.128 31.436 -31.209 1.00 33.75 N +ATOM 19 CA ASN 4 -0.184 31.896 -29.889 1.00 33.75 C +ATOM 20 CB ASN 4 0.375 31.000 -28.771 1.00 33.75 C +ATOM 21 CG ASN 4 -0.426 29.703 -28.748 1.00 33.75 C +ATOM 22 OD1 ASN 4 0.097 28.627 -29.032 1.00 33.75 O +ATOM 23 ND2 ASN 4 -1.734 29.808 -28.392 1.00 33.75 N +ATOM 24 C ASN 4 0.401 33.256 -29.725 1.00 33.75 C +ATOM 25 O ASN 4 1.363 33.622 -30.398 1.00 33.75 O +ATOM 26 N GLU 5 -0.209 34.048 -28.825 1.00 17.96 N +ATOM 27 CA GLU 5 0.238 35.382 -28.560 1.00 17.96 C +ATOM 28 CB GLU 5 -0.750 36.197 -27.707 1.00 17.96 C +ATOM 29 CG GLU 5 -2.081 36.483 -28.407 1.00 17.96 C +ATOM 30 CD GLU 5 -2.953 37.286 -27.451 1.00 17.96 C +ATOM 31 OE1 GLU 5 -2.486 37.564 -26.314 1.00 17.96 O +ATOM 32 OE2 GLU 5 -4.100 37.630 -27.844 1.00 17.96 O +ATOM 33 C GLU 5 1.506 35.281 -27.782 1.00 17.96 C +ATOM 34 O GLU 5 1.705 34.344 -27.010 1.00 17.96 O +ATOM 35 N ASN 6 2.412 36.251 -27.993 1.00 48.14 N +ATOM 36 CA ASN 6 3.647 36.281 -27.273 1.00 48.14 C +ATOM 37 CB ASN 6 4.794 36.984 -28.022 1.00 48.14 C +ATOM 38 CG ASN 6 6.108 36.569 -27.370 1.00 48.14 C +ATOM 39 OD1 ASN 6 7.171 37.109 -27.672 1.00 48.14 O +ATOM 40 ND2 ASN 6 6.033 35.571 -26.448 1.00 48.14 N +ATOM 41 C ASN 6 3.361 37.039 -26.019 1.00 48.14 C +ATOM 42 O ASN 6 2.198 37.224 -25.664 1.00 48.14 O +ATOM 43 N ALA 7 4.414 37.467 -25.294 1.00 41.84 N +ATOM 44 CA ALA 7 4.185 38.181 -24.076 1.00 41.84 C +ATOM 45 CB ALA 7 5.468 38.692 -23.396 1.00 41.84 C +ATOM 46 C ALA 7 3.343 39.368 -24.399 1.00 41.84 C +ATOM 47 O ALA 7 3.602 40.100 -25.352 1.00 41.84 O +ATOM 48 N ASN 8 2.283 39.560 -23.594 1.00133.14 N +ATOM 49 CA ASN 8 1.345 40.620 -23.792 1.00133.14 C +ATOM 50 CB ASN 8 0.114 40.201 -24.615 1.00133.14 C +ATOM 51 CG ASN 8 0.551 39.983 -26.057 1.00133.14 C +ATOM 52 OD1 ASN 8 0.388 38.895 -26.605 1.00133.14 O +ATOM 53 ND2 ASN 8 1.117 41.045 -26.690 1.00133.14 N +ATOM 54 C ASN 8 0.844 40.995 -22.439 1.00133.14 C +ATOM 55 O ASN 8 1.437 41.815 -21.741 1.00133.14 O +ATOM 56 N THR 9 -0.277 40.368 -22.042 1.00 48.56 N +ATOM 57 CA THR 9 -0.914 40.640 -20.792 1.00 48.56 C +ATOM 58 CB THR 9 -2.034 39.669 -20.510 1.00 48.56 C +ATOM 59 OG1 THR 9 -3.003 39.736 -21.545 1.00 48.56 O +ATOM 60 CG2 THR 9 -2.689 39.985 -19.155 1.00 48.56 C +ATOM 61 C THR 9 0.115 40.509 -19.714 1.00 48.56 C +ATOM 62 O THR 9 1.178 39.915 -19.891 1.00 48.56 O +ATOM 63 N PRO 10 -0.203 41.114 -18.605 1.00 63.80 N +ATOM 64 CA PRO 10 0.662 41.072 -17.458 1.00 63.80 C +ATOM 65 CD PRO 10 -0.911 42.384 -18.683 1.00 63.80 C +ATOM 66 CB PRO 10 0.171 42.173 -16.523 1.00 63.80 C +ATOM 67 CG PRO 10 -0.427 43.213 -17.484 1.00 63.80 C +ATOM 68 C PRO 10 0.660 39.711 -16.845 1.00 63.80 C +ATOM 69 O PRO 10 0.001 38.823 -17.386 1.00 63.80 O +ATOM 70 N ALA 11 1.393 39.543 -15.723 1.00 35.17 N +ATOM 71 CA ALA 11 1.570 38.281 -15.061 1.00 35.17 C +ATOM 72 CB ALA 11 2.163 38.400 -13.647 1.00 35.17 C +ATOM 73 C ALA 11 0.241 37.603 -14.951 1.00 35.17 C +ATOM 74 O ALA 11 -0.796 38.260 -14.863 1.00 35.17 O +ATOM 75 N ALA 12 0.243 36.251 -14.975 1.00 42.74 N +ATOM 76 CA ALA 12 -1.002 35.550 -15.079 1.00 42.74 C +ATOM 77 CB ALA 12 -1.042 34.576 -16.269 1.00 42.74 C +ATOM 78 C ALA 12 -1.358 34.750 -13.855 1.00 42.74 C +ATOM 79 O ALA 12 -0.515 34.202 -13.147 1.00 42.74 O +ATOM 80 N ARG 13 -2.685 34.739 -13.608 1.00 73.01 N +ATOM 81 CA ARG 13 -3.537 34.108 -12.629 1.00 73.01 C +ATOM 82 CB ARG 13 -4.903 34.812 -12.523 1.00 73.01 C +ATOM 83 CG ARG 13 -5.836 34.231 -11.460 1.00 73.01 C +ATOM 84 CD ARG 13 -7.193 34.941 -11.382 1.00 73.01 C +ATOM 85 NE ARG 13 -6.946 36.366 -11.019 1.00 73.01 N +ATOM 86 CZ ARG 13 -6.824 36.728 -9.708 1.00 73.01 C +ATOM 87 NH1 ARG 13 -6.896 35.774 -8.733 1.00 73.01 N +ATOM 88 NH2 ARG 13 -6.625 38.035 -9.371 1.00 73.01 N +ATOM 89 C ARG 13 -3.800 32.675 -12.975 1.00 73.01 C +ATOM 90 O ARG 13 -4.457 31.978 -12.205 1.00 73.01 O +ATOM 91 N LEU 14 -3.307 32.195 -14.134 1.00 69.01 N +ATOM 92 CA LEU 14 -3.728 30.949 -14.730 1.00 69.01 C +ATOM 93 CB LEU 14 -2.812 30.487 -15.879 1.00 69.01 C +ATOM 94 CG LEU 14 -2.964 31.301 -17.174 1.00 69.01 C +ATOM 95 CD1 LEU 14 -2.022 30.778 -18.271 1.00 69.01 C +ATOM 96 CD2 LEU 14 -4.434 31.329 -17.634 1.00 69.01 C +ATOM 97 C LEU 14 -3.797 29.816 -13.753 1.00 69.01 C +ATOM 98 O LEU 14 -4.671 28.966 -13.894 1.00 69.01 O +ATOM 99 N HIS 15 -2.922 29.760 -12.735 1.00 36.14 N +ATOM 100 CA HIS 15 -2.968 28.655 -11.812 1.00 36.14 C +ATOM 101 ND1 HIS 15 -1.755 31.317 -10.256 1.00 36.14 N +ATOM 102 CG HIS 15 -2.143 30.058 -9.856 1.00 36.14 C +ATOM 103 CB HIS 15 -1.946 28.812 -10.671 1.00 36.14 C +ATOM 104 NE2 HIS 15 -2.673 31.548 -8.246 1.00 36.14 N +ATOM 105 CD2 HIS 15 -2.703 30.219 -8.624 1.00 36.14 C +ATOM 106 CE1 HIS 15 -2.095 32.171 -9.257 1.00 36.14 C +ATOM 107 C HIS 15 -4.345 28.576 -11.206 1.00 36.14 C +ATOM 108 O HIS 15 -4.853 27.489 -10.938 1.00 36.14 O +ATOM 109 N ARG 16 -4.974 29.733 -10.952 1.00109.97 N +ATOM 110 CA ARG 16 -6.285 29.840 -10.366 1.00109.97 C +ATOM 111 CB ARG 16 -6.607 31.288 -9.964 1.00109.97 C +ATOM 112 CG ARG 16 -5.617 31.839 -8.934 1.00109.97 C +ATOM 113 CD ARG 16 -5.952 31.470 -7.489 1.00109.97 C +ATOM 114 NE ARG 16 -7.139 32.275 -7.092 1.00109.97 N +ATOM 115 CZ ARG 16 -8.403 31.838 -7.368 1.00109.97 C +ATOM 116 NH1 ARG 16 -8.598 30.642 -7.999 1.00109.97 N +ATOM 117 NH2 ARG 16 -9.477 32.596 -7.007 1.00109.97 N +ATOM 118 C ARG 16 -7.367 29.360 -11.299 1.00109.97 C +ATOM 119 O ARG 16 -8.402 28.866 -10.852 1.00109.97 O +ATOM 120 N PHE 17 -7.167 29.516 -12.622 1.00 61.68 N +ATOM 121 CA PHE 17 -8.192 29.261 -13.603 1.00 61.68 C +ATOM 122 CB PHE 17 -7.875 30.004 -14.916 1.00 61.68 C +ATOM 123 CG PHE 17 -9.031 29.951 -15.851 1.00 61.68 C +ATOM 124 CD1 PHE 17 -10.116 30.777 -15.665 1.00 61.68 C +ATOM 125 CD2 PHE 17 -9.017 29.098 -16.928 1.00 61.68 C +ATOM 126 CE1 PHE 17 -11.182 30.739 -16.531 1.00 61.68 C +ATOM 127 CE2 PHE 17 -10.082 29.055 -17.798 1.00 61.68 C +ATOM 128 CZ PHE 17 -11.167 29.876 -17.600 1.00 61.68 C +ATOM 129 C PHE 17 -8.317 27.792 -13.897 1.00 61.68 C +ATOM 130 O PHE 17 -7.319 27.087 -14.037 1.00 61.68 O +ATOM 131 N LYS 18 -9.575 27.298 -14.005 1.00161.96 N +ATOM 132 CA LYS 18 -9.811 25.916 -14.326 1.00161.96 C +ATOM 133 CB LYS 18 -9.284 25.509 -15.718 1.00161.96 C +ATOM 134 CG LYS 18 -10.026 26.086 -16.928 1.00161.96 C +ATOM 135 CD LYS 18 -11.467 25.593 -17.082 1.00161.96 C +ATOM 136 CE LYS 18 -12.027 25.774 -18.496 1.00161.96 C +ATOM 137 NZ LYS 18 -12.059 27.208 -18.862 1.00161.96 N +ATOM 138 C LYS 18 -9.058 25.100 -13.333 1.00161.96 C +ATOM 139 O LYS 18 -8.870 25.514 -12.191 1.00161.96 O +ATOM 140 N ASN 19 -8.656 23.880 -13.738 1.00107.42 N +ATOM 141 CA ASN 19 -7.823 23.107 -12.869 1.00107.42 C +ATOM 142 CB ASN 19 -8.218 21.624 -12.798 1.00107.42 C +ATOM 143 CG ASN 19 -9.545 21.491 -12.065 1.00107.42 C +ATOM 144 OD1 ASN 19 -10.078 20.390 -11.952 1.00107.42 O +ATOM 145 ND2 ASN 19 -10.096 22.627 -11.558 1.00107.42 N +ATOM 146 C ASN 19 -6.443 23.149 -13.458 1.00107.42 C +ATOM 147 O ASN 19 -5.728 22.149 -13.462 1.00107.42 O +ATOM 148 N LYS 20 -6.032 24.329 -13.958 1.00123.99 N +ATOM 149 CA LYS 20 -4.746 24.537 -14.566 1.00123.99 C +ATOM 150 CB LYS 20 -4.603 25.938 -15.183 1.00123.99 C +ATOM 151 CG LYS 20 -3.241 26.169 -15.836 1.00123.99 C +ATOM 152 CD LYS 20 -2.998 25.275 -17.051 1.00123.99 C +ATOM 153 CE LYS 20 -3.857 25.652 -18.259 1.00123.99 C +ATOM 154 NZ LYS 20 -5.286 25.407 -17.960 1.00123.99 N +ATOM 155 C LYS 20 -3.678 24.404 -13.526 1.00123.99 C +ATOM 156 O LYS 20 -2.602 23.868 -13.783 1.00123.99 O +ATOM 157 N GLY 21 -3.978 24.898 -12.314 1.00 38.68 N +ATOM 158 CA GLY 21 -3.100 24.963 -11.179 1.00 38.68 C +ATOM 159 C GLY 21 -2.717 23.587 -10.715 1.00 38.68 C +ATOM 160 O GLY 21 -1.692 23.413 -10.062 1.00 38.68 O +ATOM 161 N LYS 22 -3.566 22.594 -11.026 1.00 90.11 N +ATOM 162 CA LYS 22 -3.587 21.215 -10.609 1.00 90.11 C +ATOM 163 CB LYS 22 -4.876 20.493 -11.032 1.00 90.11 C +ATOM 164 CG LYS 22 -5.137 19.208 -10.249 1.00 90.11 C +ATOM 165 CD LYS 22 -6.571 18.702 -10.400 1.00 90.11 C +ATOM 166 CE LYS 22 -6.886 17.458 -9.569 1.00 90.11 C +ATOM 167 NZ LYS 22 -8.329 17.145 -9.673 1.00 90.11 N +ATOM 168 C LYS 22 -2.426 20.394 -11.095 1.00 90.11 C +ATOM 169 O LYS 22 -2.490 19.174 -10.972 1.00 90.11 O +ATOM 170 N ASP 23 -1.406 20.979 -11.757 1.00 49.61 N +ATOM 171 CA ASP 23 -0.321 20.211 -12.327 1.00 49.61 C +ATOM 172 CB ASP 23 0.710 21.056 -13.094 1.00 49.61 C +ATOM 173 CG ASP 23 1.475 21.915 -12.094 1.00 49.61 C +ATOM 174 OD1 ASP 23 0.900 22.252 -11.026 1.00 49.61 O +ATOM 175 OD2 ASP 23 2.658 22.233 -12.389 1.00 49.61 O +ATOM 176 C ASP 23 0.448 19.447 -11.283 1.00 49.61 C +ATOM 177 O ASP 23 0.164 19.503 -10.086 1.00 49.61 O +ATOM 178 N SER 24 1.452 18.679 -11.768 1.00 30.54 N +ATOM 179 CA SER 24 2.265 17.749 -11.026 1.00 30.54 C +ATOM 180 CB SER 24 3.304 17.051 -11.919 1.00 30.54 C +ATOM 181 OG SER 24 4.226 18.006 -12.421 1.00 30.54 O +ATOM 182 C SER 24 3.029 18.412 -9.918 1.00 30.54 C +ATOM 183 O SER 24 3.083 17.883 -8.809 1.00 30.54 O +ATOM 184 N THR 25 3.648 19.580 -10.174 1.00 16.75 N +ATOM 185 CA THR 25 4.445 20.185 -9.145 1.00 16.75 C +ATOM 186 CB THR 25 5.124 21.452 -9.583 1.00 16.75 C +ATOM 187 OG1 THR 25 4.169 22.449 -9.911 1.00 16.75 O +ATOM 188 CG2 THR 25 5.990 21.131 -10.810 1.00 16.75 C +ATOM 189 C THR 25 3.556 20.498 -7.983 1.00 16.75 C +ATOM 190 O THR 25 3.912 20.246 -6.834 1.00 16.75 O +ATOM 191 N GLU 26 2.360 21.044 -8.261 1.00 56.02 N +ATOM 192 CA GLU 26 1.421 21.373 -7.227 1.00 56.02 C +ATOM 193 CB GLU 26 0.154 22.068 -7.753 1.00 56.02 C +ATOM 194 CG GLU 26 -0.978 22.116 -6.723 1.00 56.02 C +ATOM 195 CD GLU 26 -0.593 23.038 -5.574 1.00 56.02 C +ATOM 196 OE1 GLU 26 0.482 23.690 -5.658 1.00 56.02 O +ATOM 197 OE2 GLU 26 -1.378 23.096 -4.592 1.00 56.02 O +ATOM 198 C GLU 26 0.978 20.123 -6.543 1.00 56.02 C +ATOM 199 O GLU 26 0.788 20.109 -5.328 1.00 56.02 O +ATOM 200 N MET 27 0.792 19.032 -7.306 1.00 25.92 N +ATOM 201 CA MET 27 0.319 17.815 -6.716 1.00 25.92 C +ATOM 202 CB MET 27 0.117 16.685 -7.742 1.00 25.92 C +ATOM 203 CG MET 27 -0.795 17.075 -8.907 1.00 25.92 C +ATOM 204 SD MET 27 -2.362 17.857 -8.426 1.00 25.92 S +ATOM 205 CE MET 27 -2.927 16.489 -7.383 1.00 25.92 C +ATOM 206 C MET 27 1.350 17.345 -5.741 1.00 25.92 C +ATOM 207 O MET 27 1.019 16.890 -4.648 1.00 25.92 O +ATOM 208 N ARG 28 2.638 17.457 -6.116 1.00 62.81 N +ATOM 209 CA ARG 28 3.701 17.002 -5.269 1.00 62.81 C +ATOM 210 CB ARG 28 5.092 17.158 -5.909 1.00 62.81 C +ATOM 211 CG ARG 28 6.237 16.591 -5.065 1.00 62.81 C +ATOM 212 CD ARG 28 7.600 16.667 -5.762 1.00 62.81 C +ATOM 213 NE ARG 28 7.519 15.835 -6.997 1.00 62.81 N +ATOM 214 CZ ARG 28 7.067 16.386 -8.163 1.00 62.81 C +ATOM 215 NH1 ARG 28 6.714 17.704 -8.206 1.00 62.81 N +ATOM 216 NH2 ARG 28 6.974 15.625 -9.291 1.00 62.81 N +ATOM 217 C ARG 28 3.677 17.807 -4.011 1.00 62.81 C +ATOM 218 O ARG 28 3.874 17.267 -2.925 1.00 62.81 O +ATOM 219 N ARG 29 3.410 19.124 -4.120 1.00 88.94 N +ATOM 220 CA ARG 29 3.401 19.974 -2.963 1.00 88.94 C +ATOM 221 CB ARG 29 3.040 21.435 -3.273 1.00 88.94 C +ATOM 222 CG ARG 29 3.036 22.320 -2.024 1.00 88.94 C +ATOM 223 CD ARG 29 2.193 23.587 -2.175 1.00 88.94 C +ATOM 224 NE ARG 29 0.786 23.130 -2.348 1.00 88.94 N +ATOM 225 CZ ARG 29 -0.249 23.842 -1.820 1.00 88.94 C +ATOM 226 NH1 ARG 29 -0.009 25.012 -1.161 1.00 88.94 N +ATOM 227 NH2 ARG 29 -1.528 23.380 -1.947 1.00 88.94 N +ATOM 228 C ARG 29 2.357 19.474 -2.018 1.00 88.94 C +ATOM 229 O ARG 29 2.578 19.413 -0.810 1.00 88.94 O +ATOM 230 N ARG 30 1.185 19.098 -2.557 1.00 46.81 N +ATOM 231 CA ARG 30 0.104 18.623 -1.745 1.00 46.81 C +ATOM 232 CB ARG 30 -1.153 18.286 -2.569 1.00 46.81 C +ATOM 233 CG ARG 30 -1.678 19.442 -3.428 1.00 46.81 C +ATOM 234 CD ARG 30 -2.973 19.103 -4.171 1.00 46.81 C +ATOM 235 NE ARG 30 -3.193 20.149 -5.210 1.00 46.81 N +ATOM 236 CZ ARG 30 -4.307 20.105 -5.999 1.00 46.81 C +ATOM 237 NH1 ARG 30 -5.266 19.160 -5.776 1.00 46.81 N +ATOM 238 NH2 ARG 30 -4.459 21.001 -7.015 1.00 46.81 N +ATOM 239 C ARG 30 0.551 17.357 -1.088 1.00 46.81 C +ATOM 240 O ARG 30 0.271 17.123 0.086 1.00 46.81 O +ATOM 241 N ARG 31 1.284 16.510 -1.836 1.00 59.10 N +ATOM 242 CA ARG 31 1.689 15.230 -1.335 1.00 59.10 C +ATOM 243 CB ARG 31 2.513 14.425 -2.350 1.00 59.10 C +ATOM 244 CG ARG 31 1.678 13.921 -3.525 1.00 59.10 C +ATOM 245 CD ARG 31 2.480 13.133 -4.561 1.00 59.10 C +ATOM 246 NE ARG 31 1.511 12.656 -5.586 1.00 59.10 N +ATOM 247 CZ ARG 31 1.785 12.816 -6.913 1.00 59.10 C +ATOM 248 NH1 ARG 31 2.954 13.404 -7.304 1.00 59.10 N +ATOM 249 NH2 ARG 31 0.882 12.398 -7.846 1.00 59.10 N +ATOM 250 C ARG 31 2.524 15.419 -0.112 1.00 59.10 C +ATOM 251 O ARG 31 2.316 14.732 0.886 1.00 59.10 O +ATOM 252 N ILE 32 3.491 16.352 -0.131 1.00 96.66 N +ATOM 253 CA ILE 32 4.239 16.511 1.077 1.00 96.66 C +ATOM 254 CB ILE 32 5.523 17.305 1.031 1.00 96.66 C +ATOM 255 CG2 ILE 32 6.544 16.460 0.260 1.00 96.66 C +ATOM 256 CG1 ILE 32 5.356 18.725 0.479 1.00 96.66 C +ATOM 257 CD1 ILE 32 5.223 18.728 -1.035 1.00 96.66 C +ATOM 258 C ILE 32 3.351 17.016 2.171 1.00 96.66 C +ATOM 259 O ILE 32 3.541 16.660 3.333 1.00 96.66 O +ATOM 260 N GLU 33 2.360 17.866 1.843 1.00 29.48 N +ATOM 261 CA GLU 33 1.496 18.394 2.863 1.00 29.48 C +ATOM 262 CB GLU 33 0.382 19.302 2.317 1.00 29.48 C +ATOM 263 CG GLU 33 0.870 20.659 1.815 1.00 29.48 C +ATOM 264 CD GLU 33 -0.361 21.495 1.497 1.00 29.48 C +ATOM 265 OE1 GLU 33 -1.270 20.969 0.801 1.00 29.48 O +ATOM 266 OE2 GLU 33 -0.413 22.665 1.959 1.00 29.48 O +ATOM 267 C GLU 33 0.799 17.267 3.564 1.00 29.48 C +ATOM 268 O GLU 33 0.703 17.263 4.791 1.00 29.48 O +ATOM 269 N VAL 34 0.297 16.266 2.820 1.00 23.49 N +ATOM 270 CA VAL 34 -0.411 15.216 3.494 1.00 23.49 C +ATOM 271 CB VAL 34 -0.988 14.159 2.590 1.00 23.49 C +ATOM 272 CG1 VAL 34 -1.998 14.824 1.648 1.00 23.49 C +ATOM 273 CG2 VAL 34 0.141 13.396 1.883 1.00 23.49 C +ATOM 274 C VAL 34 0.541 14.526 4.412 1.00 23.49 C +ATOM 275 O VAL 34 0.176 14.136 5.520 1.00 23.49 O +ATOM 276 N ASN 35 1.796 14.344 3.971 1.00 24.37 N +ATOM 277 CA ASN 35 2.746 13.633 4.771 1.00 24.37 C +ATOM 278 CB ASN 35 4.084 13.389 4.054 1.00 24.37 C +ATOM 279 CG ASN 35 4.821 12.318 4.844 1.00 24.37 C +ATOM 280 OD1 ASN 35 5.057 12.465 6.042 1.00 24.37 O +ATOM 281 ND2 ASN 35 5.183 11.200 4.159 1.00 24.37 N +ATOM 282 C ASN 35 3.035 14.390 6.032 1.00 24.37 C +ATOM 283 O ASN 35 3.100 13.799 7.109 1.00 24.37 O +ATOM 284 N VAL 36 3.200 15.724 5.942 1.00 71.08 N +ATOM 285 CA VAL 36 3.553 16.496 7.100 1.00 71.08 C +ATOM 286 CB VAL 36 3.775 17.953 6.791 1.00 71.08 C +ATOM 287 CG1 VAL 36 2.440 18.619 6.418 1.00 71.08 C +ATOM 288 CG2 VAL 36 4.471 18.601 7.994 1.00 71.08 C +ATOM 289 C VAL 36 2.459 16.373 8.115 1.00 71.08 C +ATOM 290 O VAL 36 2.717 16.239 9.309 1.00 71.08 O +ATOM 291 N GLU 37 1.192 16.418 7.674 1.00 21.26 N +ATOM 292 CA GLU 37 0.119 16.291 8.615 1.00 21.26 C +ATOM 293 CB GLU 37 -1.269 16.561 8.002 1.00 21.26 C +ATOM 294 CG GLU 37 -1.689 15.591 6.900 1.00 21.26 C +ATOM 295 CD GLU 37 -3.069 16.013 6.420 1.00 21.26 C +ATOM 296 OE1 GLU 37 -3.577 17.044 6.935 1.00 21.26 O +ATOM 297 OE2 GLU 37 -3.629 15.317 5.533 1.00 21.26 O +ATOM 298 C GLU 37 0.151 14.901 9.169 1.00 21.26 C +ATOM 299 O GLU 37 -0.155 14.676 10.339 1.00 21.26 O +ATOM 300 N LEU 38 0.538 13.928 8.325 1.00 31.79 N +ATOM 301 CA LEU 38 0.570 12.545 8.696 1.00 31.79 C +ATOM 302 CB LEU 38 0.911 11.638 7.504 1.00 31.79 C +ATOM 303 CG LEU 38 0.861 10.137 7.833 1.00 31.79 C +ATOM 304 CD1 LEU 38 -0.537 9.722 8.318 1.00 31.79 C +ATOM 305 CD2 LEU 38 1.338 9.300 6.636 1.00 31.79 C +ATOM 306 C LEU 38 1.590 12.334 9.779 1.00 31.79 C +ATOM 307 O LEU 38 1.369 11.544 10.696 1.00 31.79 O +ATOM 308 N ARG 39 2.741 13.032 9.702 1.00 87.75 N +ATOM 309 CA ARG 39 3.768 12.867 10.695 1.00 87.75 C +ATOM 310 CB ARG 39 5.097 13.574 10.353 1.00 87.75 C +ATOM 311 CG ARG 39 5.026 15.092 10.212 1.00 87.75 C +ATOM 312 CD ARG 39 6.201 15.675 9.425 1.00 87.75 C +ATOM 313 NE ARG 39 6.017 15.260 8.004 1.00 87.75 N +ATOM 314 CZ ARG 39 6.969 15.555 7.071 1.00 87.75 C +ATOM 315 NH1 ARG 39 8.091 16.238 7.436 1.00 87.75 N +ATOM 316 NH2 ARG 39 6.799 15.170 5.773 1.00 87.75 N +ATOM 317 C ARG 39 3.243 13.363 12.007 1.00 87.75 C +ATOM 318 O ARG 39 3.598 12.845 13.065 1.00 87.75 O +ATOM 319 N LYS 40 2.374 14.389 11.965 1.00 24.03 N +ATOM 320 CA LYS 40 1.776 14.965 13.136 1.00 24.03 C +ATOM 321 CB LYS 40 0.792 16.085 12.758 1.00 24.03 C +ATOM 322 CG LYS 40 0.094 16.766 13.932 1.00 24.03 C +ATOM 323 CD LYS 40 -0.689 18.011 13.509 1.00 24.03 C +ATOM 324 CE LYS 40 -1.505 18.639 14.639 1.00 24.03 C +ATOM 325 NZ LYS 40 -2.227 19.830 14.139 1.00 24.03 N +ATOM 326 C LYS 40 1.001 13.890 13.823 1.00 24.03 C +ATOM 327 O LYS 40 1.003 13.800 15.046 1.00 24.03 O +ATOM 328 N ALA 41 0.319 13.022 13.054 1.00 12.88 N +ATOM 329 CA ALA 41 -0.444 11.981 13.673 1.00 12.88 C +ATOM 330 CB ALA 41 -1.126 11.055 12.651 1.00 12.88 C +ATOM 331 C ALA 41 0.512 11.153 14.468 1.00 12.88 C +ATOM 332 O ALA 41 0.199 10.722 15.576 1.00 12.88 O +ATOM 333 N LYS 42 1.713 10.902 13.911 1.00 65.15 N +ATOM 334 CA LYS 42 2.705 10.132 14.609 1.00 65.15 C +ATOM 335 CB LYS 42 3.961 9.853 13.768 1.00 65.15 C +ATOM 336 CG LYS 42 3.809 8.672 12.808 1.00 65.15 C +ATOM 337 CD LYS 42 2.784 8.879 11.693 1.00 65.15 C +ATOM 338 CE LYS 42 2.668 7.672 10.761 1.00 65.15 C +ATOM 339 NZ LYS 42 1.554 7.866 9.808 1.00 65.15 N +ATOM 340 C LYS 42 3.139 10.861 15.848 1.00 65.15 C +ATOM 341 O LYS 42 3.252 10.259 16.914 1.00 65.15 O +ATOM 342 N LYS 43 3.395 12.181 15.743 1.00 92.68 N +ATOM 343 CA LYS 43 3.859 12.950 16.868 1.00 92.68 C +ATOM 344 CB LYS 43 4.273 14.383 16.486 1.00 92.68 C +ATOM 345 CG LYS 43 5.667 14.440 15.856 1.00 92.68 C +ATOM 346 CD LYS 43 5.783 13.730 14.505 1.00 92.68 C +ATOM 347 CE LYS 43 7.226 13.598 14.015 1.00 92.68 C +ATOM 348 NZ LYS 43 7.843 14.936 13.877 1.00 92.68 N +ATOM 349 C LYS 43 2.802 13.024 17.927 1.00 92.68 C +ATOM 350 O LYS 43 3.099 12.924 19.116 1.00 92.68 O +ATOM 351 N ASP 44 1.535 13.195 17.516 1.00 18.17 N +ATOM 352 CA ASP 44 0.435 13.306 18.426 1.00 18.17 C +ATOM 353 CB ASP 44 -0.912 13.502 17.709 1.00 18.17 C +ATOM 354 CG ASP 44 -0.927 14.905 17.121 1.00 18.17 C +ATOM 355 OD1 ASP 44 -0.335 15.818 17.757 1.00 18.17 O +ATOM 356 OD2 ASP 44 -1.524 15.085 16.025 1.00 18.17 O +ATOM 357 C ASP 44 0.359 12.020 19.175 1.00 18.17 C +ATOM 358 O ASP 44 0.051 11.995 20.365 1.00 18.17 O +ATOM 359 N ASP 45 0.636 10.911 18.471 1.00 21.95 N +ATOM 360 CA ASP 45 0.604 9.604 19.050 1.00 21.95 C +ATOM 361 CB ASP 45 0.831 8.500 18.001 1.00 21.95 C +ATOM 362 CG ASP 45 0.411 7.164 18.596 1.00 21.95 C +ATOM 363 OD1 ASP 45 0.194 7.102 19.838 1.00 21.95 O +ATOM 364 OD2 ASP 45 0.295 6.184 17.813 1.00 21.95 O +ATOM 365 C ASP 45 1.696 9.525 20.071 1.00 21.95 C +ATOM 366 O ASP 45 1.544 8.864 21.093 1.00 21.95 O +ATOM 367 N GLN 46 2.841 10.183 19.802 1.00 30.89 N +ATOM 368 CA GLN 46 3.968 10.181 20.695 1.00 30.89 C +ATOM 369 CB GLN 46 5.207 10.858 20.089 1.00 30.89 C +ATOM 370 CG GLN 46 6.407 10.861 21.037 1.00 30.89 C +ATOM 371 CD GLN 46 6.704 9.419 21.418 1.00 30.89 C +ATOM 372 OE1 GLN 46 6.784 9.091 22.600 1.00 30.89 O +ATOM 373 NE2 GLN 46 6.872 8.535 20.397 1.00 30.89 N +ATOM 374 C GLN 46 3.628 10.908 21.964 1.00 30.89 C +ATOM 375 O GLN 46 4.013 10.477 23.050 1.00 30.89 O +ATOM 376 N MET 47 2.909 12.041 21.853 1.00 19.69 N +ATOM 377 CA MET 47 2.532 12.824 22.996 1.00 19.69 C +ATOM 378 CB MET 47 1.807 14.129 22.612 1.00 19.69 C +ATOM 379 CG MET 47 2.706 15.147 21.907 1.00 19.69 C +ATOM 380 SD MET 47 3.990 15.874 22.970 1.00 19.69 S +ATOM 381 CE MET 47 2.828 16.860 23.960 1.00 19.69 C +ATOM 382 C MET 47 1.595 12.015 23.827 1.00 19.69 C +ATOM 383 O MET 47 1.620 12.070 25.055 1.00 19.69 O +ATOM 384 N LEU 48 0.749 11.216 23.158 1.00 32.56 N +ATOM 385 CA LEU 48 -0.237 10.422 23.828 1.00 32.56 C +ATOM 386 CB LEU 48 -1.084 9.575 22.866 1.00 32.56 C +ATOM 387 CG LEU 48 -1.948 10.431 21.926 1.00 32.56 C +ATOM 388 CD1 LEU 48 -2.917 9.564 21.107 1.00 32.56 C +ATOM 389 CD2 LEU 48 -2.647 11.559 22.699 1.00 32.56 C +ATOM 390 C LEU 48 0.464 9.492 24.761 1.00 32.56 C +ATOM 391 O LEU 48 -0.057 9.175 25.828 1.00 32.56 O +ATOM 392 N LYS 49 1.656 9.005 24.377 1.00 64.21 N +ATOM 393 CA LYS 49 2.364 8.111 25.247 1.00 64.21 C +ATOM 394 CB LYS 49 3.700 7.582 24.684 1.00 64.21 C +ATOM 395 CG LYS 49 3.580 6.486 23.626 1.00 64.21 C +ATOM 396 CD LYS 49 3.177 6.984 22.241 1.00 64.21 C +ATOM 397 CE LYS 49 3.164 5.887 21.176 1.00 64.21 C +ATOM 398 NZ LYS 49 3.067 6.493 19.830 1.00 64.21 N +ATOM 399 C LYS 49 2.704 8.812 26.528 1.00 64.21 C +ATOM 400 O LYS 49 2.592 8.223 27.601 1.00 64.21 O +ATOM 401 N ARG 50 3.161 10.078 26.464 1.00121.90 N +ATOM 402 CA ARG 50 3.535 10.763 27.672 1.00121.90 C +ATOM 403 CB ARG 50 4.331 12.060 27.441 1.00121.90 C +ATOM 404 CG ARG 50 3.647 13.118 26.579 1.00121.90 C +ATOM 405 CD ARG 50 4.558 14.321 26.326 1.00121.90 C +ATOM 406 NE ARG 50 5.934 13.775 26.145 1.00121.90 N +ATOM 407 CZ ARG 50 6.336 13.317 24.925 1.00121.90 C +ATOM 408 NH1 ARG 50 5.500 13.422 23.850 1.00121.90 N +ATOM 409 NH2 ARG 50 7.569 12.748 24.778 1.00121.90 N +ATOM 410 C ARG 50 2.344 11.050 28.547 1.00121.90 C +ATOM 411 O ARG 50 2.426 10.934 29.769 1.00121.90 O +ATOM 412 N ARG 51 1.204 11.423 27.937 1.00 41.15 N +ATOM 413 CA ARG 51 -0.023 11.788 28.597 1.00 41.15 C +ATOM 414 CB ARG 51 -1.088 12.257 27.592 1.00 41.15 C +ATOM 415 CG ARG 51 -0.598 13.403 26.703 1.00 41.15 C +ATOM 416 CD ARG 51 -1.628 13.896 25.683 1.00 41.15 C +ATOM 417 NE ARG 51 -0.927 14.836 24.760 1.00 41.15 N +ATOM 418 CZ ARG 51 -0.835 16.164 25.060 1.00 41.15 C +ATOM 419 NH1 ARG 51 -1.379 16.648 26.214 1.00 41.15 N +ATOM 420 NH2 ARG 51 -0.190 17.011 24.203 1.00 41.15 N +ATOM 421 C ARG 51 -0.578 10.599 29.314 1.00 41.15 C +ATOM 422 O ARG 51 -1.213 10.737 30.359 1.00 41.15 O +ATOM 423 N ASN 52 -0.331 9.389 28.780 1.00 68.11 N +ATOM 424 CA ASN 52 -0.872 8.195 29.360 1.00 68.11 C +ATOM 425 CB ASN 52 -0.582 8.070 30.867 1.00 68.11 C +ATOM 426 CG ASN 52 0.917 7.866 31.046 1.00 68.11 C +ATOM 427 OD1 ASN 52 1.532 8.414 31.961 1.00 68.11 O +ATOM 428 ND2 ASN 52 1.528 7.053 30.145 1.00 68.11 N +ATOM 429 C ASN 52 -2.358 8.149 29.169 1.00 68.11 C +ATOM 430 O ASN 52 -3.112 7.850 30.092 1.00 68.11 O +ATOM 431 N VAL 53 -2.804 8.447 27.933 1.00 50.03 N +ATOM 432 CA VAL 53 -4.174 8.333 27.523 1.00 50.03 C +ATOM 433 CB VAL 53 -4.589 9.387 26.543 1.00 50.03 C +ATOM 434 CG1 VAL 53 -4.537 10.752 27.248 1.00 50.03 C +ATOM 435 CG2 VAL 53 -3.665 9.292 25.318 1.00 50.03 C +ATOM 436 C VAL 53 -4.235 7.001 26.842 1.00 50.03 C +ATOM 437 O VAL 53 -3.251 6.264 26.856 1.00 50.03 O +ATOM 438 N SER 54 -5.382 6.612 26.250 1.00 42.28 N +ATOM 439 CA SER 54 -5.376 5.267 25.748 1.00 42.28 C +ATOM 440 CB SER 54 -6.519 4.405 26.308 1.00 42.28 C +ATOM 441 OG SER 54 -6.358 4.231 27.708 1.00 42.28 O +ATOM 442 C SER 54 -5.473 5.186 24.262 1.00 42.28 C +ATOM 443 O SER 54 -6.172 5.957 23.607 1.00 42.28 O +ATOM 444 N SER 55 -4.717 4.211 23.716 1.00 38.75 N +ATOM 445 CA SER 55 -4.722 3.811 22.340 1.00 38.75 C +ATOM 446 CB SER 55 -3.540 4.359 21.524 1.00 38.75 C +ATOM 447 OG SER 55 -3.623 5.773 21.427 1.00 38.75 O +ATOM 448 C SER 55 -4.530 2.332 22.414 1.00 38.75 C +ATOM 449 O SER 55 -3.702 1.862 23.192 1.00 38.75 O +ATOM 450 N PHE 56 -5.284 1.538 21.629 1.00 52.53 N +ATOM 451 CA PHE 56 -5.071 0.130 21.796 1.00 52.53 C +ATOM 452 CB PHE 56 -6.239 -0.563 22.523 1.00 52.53 C +ATOM 453 CG PHE 56 -5.760 -1.898 22.975 1.00 52.53 C +ATOM 454 CD1 PHE 56 -4.846 -1.979 23.999 1.00 52.53 C +ATOM 455 CD2 PHE 56 -6.234 -3.061 22.416 1.00 52.53 C +ATOM 456 CE1 PHE 56 -4.387 -3.195 24.441 1.00 52.53 C +ATOM 457 CE2 PHE 56 -5.777 -4.283 22.854 1.00 52.53 C +ATOM 458 CZ PHE 56 -4.852 -4.352 23.866 1.00 52.53 C +ATOM 459 C PHE 56 -4.911 -0.496 20.448 1.00 52.53 C +ATOM 460 O PHE 56 -5.693 -0.260 19.528 1.00 52.53 O +ATOM 461 N PRO 57 -3.872 -1.273 20.319 1.00 59.13 N +ATOM 462 CA PRO 57 -3.627 -1.986 19.093 1.00 59.13 C +ATOM 463 CD PRO 57 -2.643 -0.988 21.038 1.00 59.13 C +ATOM 464 CB PRO 57 -2.118 -2.236 19.039 1.00 59.13 C +ATOM 465 CG PRO 57 -1.633 -2.001 20.481 1.00 59.13 C +ATOM 466 C PRO 57 -4.433 -3.245 19.100 1.00 59.13 C +ATOM 467 O PRO 57 -4.789 -3.707 20.182 1.00 59.13 O +ATOM 468 N ASP 58 -4.738 -3.825 17.925 1.00 26.16 N +ATOM 469 CA ASP 58 -5.477 -5.051 17.948 1.00 26.16 C +ATOM 470 CB ASP 58 -6.574 -5.138 16.873 1.00 26.16 C +ATOM 471 CG ASP 58 -7.373 -6.419 17.082 1.00 26.16 C +ATOM 472 OD1 ASP 58 -7.002 -7.223 17.978 1.00 26.16 O +ATOM 473 OD2 ASP 58 -8.376 -6.607 16.343 1.00 26.16 O +ATOM 474 C ASP 58 -4.500 -6.144 17.677 1.00 26.16 C +ATOM 475 O ASP 58 -4.177 -6.434 16.526 1.00 26.16 O +ATOM 476 N ASP 59 -3.990 -6.773 18.749 1.00 21.36 N +ATOM 477 CA ASP 59 -3.047 -7.831 18.567 1.00 21.36 C +ATOM 478 CB ASP 59 -2.280 -8.183 19.849 1.00 21.36 C +ATOM 479 CG ASP 59 -1.139 -9.117 19.483 1.00 21.36 C +ATOM 480 OD1 ASP 59 -0.847 -9.251 18.265 1.00 21.36 O +ATOM 481 OD2 ASP 59 -0.535 -9.701 20.421 1.00 21.36 O +ATOM 482 C ASP 59 -3.820 -9.039 18.158 1.00 21.36 C +ATOM 483 O ASP 59 -4.966 -9.223 18.567 1.00 21.36 O +ATOM 484 N ALA 60 -3.207 -9.898 17.321 1.00 23.43 N +ATOM 485 CA ALA 60 -3.873 -11.100 16.931 1.00 23.43 C +ATOM 486 CB ALA 60 -3.585 -11.517 15.477 1.00 23.43 C +ATOM 487 C ALA 60 -3.325 -12.164 17.816 1.00 23.43 C +ATOM 488 O ALA 60 -2.112 -12.346 17.898 1.00 23.43 O +ATOM 489 N THR 61 -4.212 -12.885 18.526 1.00 89.13 N +ATOM 490 CA THR 61 -3.713 -13.888 19.417 1.00 89.13 C +ATOM 491 CB THR 61 -3.681 -13.436 20.848 1.00 89.13 C +ATOM 492 OG1 THR 61 -2.969 -14.369 21.642 1.00 89.13 O +ATOM 493 CG2 THR 61 -5.127 -13.299 21.351 1.00 89.13 C +ATOM 494 C THR 61 -4.615 -15.072 19.352 1.00 89.13 C +ATOM 495 O THR 61 -5.780 -14.973 18.966 1.00 89.13 O +ATOM 496 N SER 62 -4.067 -16.246 19.711 1.00 25.28 N +ATOM 497 CA SER 62 -4.838 -17.448 19.763 1.00 25.28 C +ATOM 498 CB SER 62 -4.606 -18.388 18.567 1.00 25.28 C +ATOM 499 OG SER 62 -5.404 -19.553 18.699 1.00 25.28 O +ATOM 500 C SER 62 -4.379 -18.172 20.982 1.00 25.28 C +ATOM 501 O SER 62 -3.203 -18.114 21.335 1.00 25.28 O +ATOM 502 N PRO 63 -5.278 -18.831 21.652 1.00 49.40 N +ATOM 503 CA PRO 63 -4.874 -19.576 22.806 1.00 49.40 C +ATOM 504 CD PRO 63 -6.647 -18.360 21.759 1.00 49.40 C +ATOM 505 CB PRO 63 -6.167 -19.989 23.504 1.00 49.40 C +ATOM 506 CG PRO 63 -7.147 -18.863 23.127 1.00 49.40 C +ATOM 507 C PRO 63 -4.005 -20.709 22.385 1.00 49.40 C +ATOM 508 O PRO 63 -3.183 -21.158 23.179 1.00 49.40 O +ATOM 509 N LEU 64 -4.179 -21.187 21.141 1.00 77.96 N +ATOM 510 CA LEU 64 -3.371 -22.267 20.671 1.00 77.96 C +ATOM 511 CB LEU 64 -3.942 -22.888 19.376 1.00 77.96 C +ATOM 512 CG LEU 64 -3.237 -24.151 18.840 1.00 77.96 C +ATOM 513 CD1 LEU 64 -3.968 -24.692 17.601 1.00 77.96 C +ATOM 514 CD2 LEU 64 -1.751 -23.910 18.546 1.00 77.96 C +ATOM 515 C LEU 64 -2.025 -21.667 20.433 1.00 77.96 C +ATOM 516 O LEU 64 -1.917 -20.543 19.948 1.00 77.96 O +ATOM 517 N GLN 65 -0.956 -22.398 20.798 1.00 20.54 N +ATOM 518 CA GLN 65 0.359 -21.857 20.640 1.00 20.54 C +ATOM 519 CB GLN 65 1.279 -22.157 21.833 1.00 20.54 C +ATOM 520 CG GLN 65 2.680 -21.567 21.690 1.00 20.54 C +ATOM 521 CD GLN 65 3.465 -21.947 22.937 1.00 20.54 C +ATOM 522 OE1 GLN 65 2.959 -22.628 23.828 1.00 20.54 O +ATOM 523 NE2 GLN 65 4.742 -21.487 23.007 1.00 20.54 N +ATOM 524 C GLN 65 0.963 -22.468 19.422 1.00 20.54 C +ATOM 525 O GLN 65 0.898 -23.678 19.220 1.00 20.54 O +ATOM 526 N GLU 66 1.575 -21.626 18.568 1.00 60.60 N +ATOM 527 CA GLU 66 2.139 -22.128 17.355 1.00 60.60 C +ATOM 528 CB GLU 66 2.304 -21.049 16.269 1.00 60.60 C +ATOM 529 CG GLU 66 2.750 -21.600 14.914 1.00 60.60 C +ATOM 530 CD GLU 66 1.568 -22.357 14.332 1.00 60.60 C +ATOM 531 OE1 GLU 66 0.529 -22.443 15.039 1.00 60.60 O +ATOM 532 OE2 GLU 66 1.684 -22.860 13.184 1.00 60.60 O +ATOM 533 C GLU 66 3.493 -22.669 17.661 1.00 60.60 C +ATOM 534 O GLU 66 4.325 -22.003 18.278 1.00 60.60 O +ATOM 535 N ASN 67 3.729 -23.927 17.246 1.00 34.63 N +ATOM 536 CA ASN 67 5.001 -24.557 17.417 1.00 34.63 C +ATOM 537 CB ASN 67 4.908 -26.085 17.552 1.00 34.63 C +ATOM 538 CG ASN 67 4.199 -26.609 16.309 1.00 34.63 C +ATOM 539 OD1 ASN 67 2.973 -26.707 16.289 1.00 34.63 O +ATOM 540 ND2 ASN 67 4.974 -26.935 15.241 1.00 34.63 N +ATOM 541 C ASN 67 5.778 -24.260 16.182 1.00 34.63 C +ATOM 542 O ASN 67 5.202 -23.915 15.152 1.00 34.63 O +ATOM 543 N ARG 68 7.118 -24.363 16.251 1.00 63.89 N +ATOM 544 CA ARG 68 7.863 -24.098 15.060 1.00 63.89 C +ATOM 545 CB ARG 68 9.230 -23.443 15.312 1.00 63.89 C +ATOM 546 CG ARG 68 10.008 -23.165 14.026 1.00 63.89 C +ATOM 547 CD ARG 68 11.470 -22.788 14.265 1.00 63.89 C +ATOM 548 NE ARG 68 12.229 -24.058 14.436 1.00 63.89 N +ATOM 549 CZ ARG 68 12.321 -24.643 15.665 1.00 63.89 C +ATOM 550 NH1 ARG 68 11.701 -24.077 16.741 1.00 63.89 N +ATOM 551 NH2 ARG 68 13.034 -25.796 15.819 1.00 63.89 N +ATOM 552 C ARG 68 8.129 -25.414 14.415 1.00 63.89 C +ATOM 553 O ARG 68 8.937 -26.206 14.897 1.00 63.89 O +ATOM 554 N ASN 69 7.424 -25.682 13.303 1.00 46.15 N +ATOM 555 CA ASN 69 7.611 -26.904 12.587 1.00 46.15 C +ATOM 556 CB ASN 69 6.856 -28.099 13.193 1.00 46.15 C +ATOM 557 CG ASN 69 7.619 -28.569 14.427 1.00 46.15 C +ATOM 558 OD1 ASN 69 7.238 -28.293 15.564 1.00 46.15 O +ATOM 559 ND2 ASN 69 8.736 -29.309 14.197 1.00 46.15 N +ATOM 560 C ASN 69 7.067 -26.676 11.219 1.00 46.15 C +ATOM 561 O ASN 69 6.393 -25.677 10.969 1.00 46.15 O +ATOM 562 N ASN 70 7.370 -27.590 10.281 1.00 45.93 N +ATOM 563 CA ASN 70 6.834 -27.441 8.964 1.00 45.93 C +ATOM 564 CB ASN 70 7.793 -27.886 7.848 1.00 45.93 C +ATOM 565 CG ASN 70 8.917 -26.860 7.776 1.00 45.93 C +ATOM 566 OD1 ASN 70 9.974 -27.111 7.199 1.00 45.93 O +ATOM 567 ND2 ASN 70 8.683 -25.664 8.380 1.00 45.93 N +ATOM 568 C ASN 70 5.619 -28.303 8.911 1.00 45.93 C +ATOM 569 O ASN 70 5.561 -29.349 9.556 1.00 45.93 O +ATOM 570 N GLN 71 4.598 -27.865 8.155 1.00 24.86 N +ATOM 571 CA GLN 71 3.383 -28.617 8.089 1.00 24.86 C +ATOM 572 CB GLN 71 2.185 -27.889 8.718 1.00 24.86 C +ATOM 573 CG GLN 71 1.824 -26.590 7.995 1.00 24.86 C +ATOM 574 CD GLN 71 0.625 -25.970 8.699 1.00 24.86 C +ATOM 575 OE1 GLN 71 0.043 -26.566 9.603 1.00 24.86 O +ATOM 576 NE2 GLN 71 0.238 -24.740 8.266 1.00 24.86 N +ATOM 577 C GLN 71 3.063 -28.824 6.648 1.00 24.86 C +ATOM 578 O GLN 71 3.737 -28.293 5.767 1.00 24.86 O +ATOM 579 N GLY 72 2.020 -29.626 6.372 1.00 12.11 N +ATOM 580 CA GLY 72 1.660 -29.840 5.006 1.00 12.11 C +ATOM 581 C GLY 72 2.687 -30.732 4.399 1.00 12.11 C +ATOM 582 O GLY 72 3.087 -30.543 3.251 1.00 12.11 O +ATOM 583 N THR 73 3.147 -31.736 5.164 1.00 22.56 N +ATOM 584 CA THR 73 4.131 -32.616 4.622 1.00 22.56 C +ATOM 585 CB THR 73 4.545 -33.708 5.562 1.00 22.56 C +ATOM 586 OG1 THR 73 3.436 -34.546 5.852 1.00 22.56 O +ATOM 587 CG2 THR 73 5.079 -33.066 6.854 1.00 22.56 C +ATOM 588 C THR 73 3.508 -33.251 3.424 1.00 22.56 C +ATOM 589 O THR 73 2.303 -33.482 3.380 1.00 22.56 O +ATOM 590 N VAL 74 4.337 -33.532 2.405 1.00 36.65 N +ATOM 591 CA VAL 74 3.835 -34.080 1.184 1.00 36.65 C +ATOM 592 CB VAL 74 4.352 -33.343 -0.028 1.00 36.65 C +ATOM 593 CG1 VAL 74 3.781 -33.978 -1.310 1.00 36.65 C +ATOM 594 CG2 VAL 74 3.998 -31.858 0.137 1.00 36.65 C +ATOM 595 C VAL 74 4.304 -35.493 1.123 1.00 36.65 C +ATOM 596 O VAL 74 5.222 -35.884 1.842 1.00 36.65 O +ATOM 597 N ASN 75 3.655 -36.308 0.272 1.00 32.81 N +ATOM 598 CA ASN 75 4.028 -37.680 0.151 1.00 32.81 C +ATOM 599 CB ASN 75 3.199 -38.435 -0.904 1.00 32.81 C +ATOM 600 CG ASN 75 1.752 -38.419 -0.431 1.00 32.81 C +ATOM 601 OD1 ASN 75 1.465 -38.080 0.715 1.00 32.81 O +ATOM 602 ND2 ASN 75 0.815 -38.801 -1.337 1.00 32.81 N +ATOM 603 C ASN 75 5.456 -37.688 -0.274 1.00 32.81 C +ATOM 604 O ASN 75 5.978 -36.664 -0.711 1.00 32.81 O +ATOM 605 N TRP 76 6.133 -38.846 -0.120 1.00 54.88 N +ATOM 606 CA TRP 76 7.525 -38.920 -0.450 1.00 54.88 C +ATOM 607 CB TRP 76 8.116 -40.335 -0.383 1.00 54.88 C +ATOM 608 CG TRP 76 9.582 -40.382 -0.739 1.00 54.88 C +ATOM 609 CD2 TRP 76 10.247 -41.554 -1.236 1.00 54.88 C +ATOM 610 CD1 TRP 76 10.520 -39.390 -0.702 1.00 54.88 C +ATOM 611 NE1 TRP 76 11.730 -39.873 -1.142 1.00 54.88 N +ATOM 612 CE2 TRP 76 11.576 -41.203 -1.477 1.00 54.88 C +ATOM 613 CE3 TRP 76 9.784 -42.815 -1.477 1.00 54.88 C +ATOM 614 CZ2 TRP 76 12.466 -42.115 -1.963 1.00 54.88 C +ATOM 615 CZ3 TRP 76 10.685 -43.734 -1.963 1.00 54.88 C +ATOM 616 CH2 TRP 76 12.001 -43.389 -2.202 1.00 54.88 C +ATOM 617 C TRP 76 7.695 -38.457 -1.854 1.00 54.88 C +ATOM 618 O TRP 76 7.014 -38.915 -2.770 1.00 54.88 O +ATOM 619 N SER 77 8.623 -37.503 -2.036 1.00 32.21 N +ATOM 620 CA SER 77 8.872 -36.953 -3.328 1.00 32.21 C +ATOM 621 CB SER 77 7.798 -35.953 -3.787 1.00 32.21 C +ATOM 622 OG SER 77 6.554 -36.613 -3.956 1.00 32.21 O +ATOM 623 C SER 77 10.149 -36.198 -3.217 1.00 32.21 C +ATOM 624 O SER 77 10.868 -36.305 -2.226 1.00 32.21 O +ATOM 625 N VAL 78 10.467 -35.419 -4.263 1.00 35.51 N +ATOM 626 CA VAL 78 11.651 -34.620 -4.256 1.00 35.51 C +ATOM 627 CB VAL 78 12.430 -34.678 -5.537 1.00 35.51 C +ATOM 628 CG1 VAL 78 12.920 -36.120 -5.752 1.00 35.51 C +ATOM 629 CG2 VAL 78 11.542 -34.140 -6.672 1.00 35.51 C +ATOM 630 C VAL 78 11.180 -33.217 -4.098 1.00 35.51 C +ATOM 631 O VAL 78 9.979 -32.955 -4.099 1.00 35.51 O +ATOM 632 N ASP 79 12.119 -32.267 -3.938 1.00 27.29 N +ATOM 633 CA ASP 79 11.696 -30.908 -3.780 1.00 27.29 C +ATOM 634 CB ASP 79 12.842 -29.901 -3.576 1.00 27.29 C +ATOM 635 CG ASP 79 13.433 -30.088 -2.184 1.00 27.29 C +ATOM 636 OD1 ASP 79 12.697 -30.570 -1.283 1.00 27.29 O +ATOM 637 OD2 ASP 79 14.632 -29.745 -2.006 1.00 27.29 O +ATOM 638 C ASP 79 11.009 -30.537 -5.046 1.00 27.29 C +ATOM 639 O ASP 79 11.062 -31.273 -6.030 1.00 27.29 O +ATOM 640 N ASP 80 10.316 -29.382 -5.031 1.00 28.17 N +ATOM 641 CA ASP 80 9.589 -28.950 -6.184 1.00 28.17 C +ATOM 642 CB ASP 80 8.973 -27.550 -6.020 1.00 28.17 C +ATOM 643 CG ASP 80 8.112 -27.237 -7.237 1.00 28.17 C +ATOM 644 OD1 ASP 80 8.082 -28.073 -8.178 1.00 28.17 O +ATOM 645 OD2 ASP 80 7.472 -26.151 -7.241 1.00 28.17 O +ATOM 646 C ASP 80 10.545 -28.922 -7.328 1.00 28.17 C +ATOM 647 O ASP 80 11.541 -28.202 -7.316 1.00 28.17 O +ATOM 648 N ILE 81 10.252 -29.749 -8.348 1.00 25.28 N +ATOM 649 CA ILE 81 11.094 -29.857 -9.499 1.00 25.28 C +ATOM 650 CB ILE 81 11.740 -31.206 -9.624 1.00 25.28 C +ATOM 651 CG2 ILE 81 12.657 -31.410 -8.407 1.00 25.28 C +ATOM 652 CG1 ILE 81 10.667 -32.297 -9.783 1.00 25.28 C +ATOM 653 CD1 ILE 81 11.236 -33.664 -10.165 1.00 25.28 C +ATOM 654 C ILE 81 10.233 -29.663 -10.699 1.00 25.28 C +ATOM 655 O ILE 81 9.064 -30.047 -10.707 1.00 25.28 O +ATOM 656 N VAL 82 10.792 -29.028 -11.747 1.00 26.59 N +ATOM 657 CA VAL 82 10.034 -28.832 -12.944 1.00 26.59 C +ATOM 658 CB VAL 82 10.369 -27.554 -13.658 1.00 26.59 C +ATOM 659 CG1 VAL 82 9.562 -27.494 -14.967 1.00 26.59 C +ATOM 660 CG2 VAL 82 10.112 -26.376 -12.706 1.00 26.59 C +ATOM 661 C VAL 82 10.410 -29.945 -13.857 1.00 26.59 C +ATOM 662 O VAL 82 11.558 -30.047 -14.287 1.00 26.59 O +ATOM 663 N LYS 83 9.446 -30.832 -14.164 1.00 67.59 N +ATOM 664 CA LYS 83 9.747 -31.909 -15.055 1.00 67.59 C +ATOM 665 CB LYS 83 10.435 -33.105 -14.376 1.00 67.59 C +ATOM 666 CG LYS 83 11.822 -32.770 -13.819 1.00 67.59 C +ATOM 667 CD LYS 83 12.379 -33.841 -12.881 1.00 67.59 C +ATOM 668 CE LYS 83 13.480 -34.692 -13.516 1.00 67.59 C +ATOM 669 NZ LYS 83 14.794 -34.064 -13.265 1.00 67.59 N +ATOM 670 C LYS 83 8.449 -32.392 -15.607 1.00 67.59 C +ATOM 671 O LYS 83 7.382 -32.060 -15.095 1.00 67.59 O +ATOM 672 N GLY 84 8.506 -33.182 -16.693 1.00 20.14 N +ATOM 673 CA GLY 84 7.281 -33.686 -17.223 1.00 20.14 C +ATOM 674 C GLY 84 7.191 -35.111 -16.795 1.00 20.14 C +ATOM 675 O GLY 84 7.877 -35.981 -17.330 1.00 20.14 O +ATOM 676 N ILE 85 6.324 -35.381 -15.805 1.00 28.09 N +ATOM 677 CA ILE 85 6.168 -36.716 -15.318 1.00 28.09 C +ATOM 678 CB ILE 85 6.688 -36.901 -13.923 1.00 28.09 C +ATOM 679 CG2 ILE 85 6.283 -38.307 -13.448 1.00 28.09 C +ATOM 680 CG1 ILE 85 8.201 -36.627 -13.858 1.00 28.09 C +ATOM 681 CD1 ILE 85 8.739 -36.510 -12.431 1.00 28.09 C +ATOM 682 C ILE 85 4.702 -36.968 -15.256 1.00 28.09 C +ATOM 683 O ILE 85 3.927 -36.067 -14.943 1.00 28.09 O +ATOM 684 N ASN 86 4.270 -38.201 -15.574 1.00 34.67 N +ATOM 685 CA ASN 86 2.868 -38.450 -15.459 1.00 34.67 C +ATOM 686 CB ASN 86 2.349 -39.555 -16.402 1.00 34.67 C +ATOM 687 CG ASN 86 0.830 -39.659 -16.260 1.00 34.67 C +ATOM 688 OD1 ASN 86 0.287 -39.746 -15.160 1.00 34.67 O +ATOM 689 ND2 ASN 86 0.117 -39.652 -17.417 1.00 34.67 N +ATOM 690 C ASN 86 2.655 -38.920 -14.064 1.00 34.67 C +ATOM 691 O ASN 86 2.785 -40.107 -13.769 1.00 34.67 O +ATOM 692 N SER 87 2.338 -37.981 -13.157 1.00 20.63 N +ATOM 693 CA SER 87 2.094 -38.366 -11.803 1.00 20.63 C +ATOM 694 CB SER 87 2.322 -37.234 -10.789 1.00 20.63 C +ATOM 695 OG SER 87 1.424 -36.164 -11.042 1.00 20.63 O +ATOM 696 C SER 87 0.664 -38.766 -11.730 1.00 20.63 C +ATOM 697 O SER 87 -0.164 -38.289 -12.505 1.00 20.63 O +ATOM 698 N SER 88 0.335 -39.678 -10.801 1.00 21.68 N +ATOM 699 CA SER 88 -1.035 -40.064 -10.680 1.00 21.68 C +ATOM 700 CB SER 88 -1.345 -41.452 -11.268 1.00 21.68 C +ATOM 701 OG SER 88 -1.117 -41.457 -12.670 1.00 21.68 O +ATOM 702 C SER 88 -1.342 -40.133 -9.224 1.00 21.68 C +ATOM 703 O SER 88 -0.507 -40.538 -8.418 1.00 21.68 O +ATOM 704 N ASN 89 -2.562 -39.707 -8.858 1.00 27.77 N +ATOM 705 CA ASN 89 -3.007 -39.803 -7.502 1.00 27.77 C +ATOM 706 CB ASN 89 -3.475 -38.467 -6.896 1.00 27.77 C +ATOM 707 CG ASN 89 -4.681 -37.978 -7.684 1.00 27.77 C +ATOM 708 OD1 ASN 89 -4.706 -38.057 -8.910 1.00 27.77 O +ATOM 709 ND2 ASN 89 -5.714 -37.459 -6.965 1.00 27.77 N +ATOM 710 C ASN 89 -4.189 -40.702 -7.575 1.00 27.77 C +ATOM 711 O ASN 89 -4.865 -40.750 -8.601 1.00 27.77 O +ATOM 712 N VAL 90 -4.476 -41.463 -6.506 1.00 33.53 N +ATOM 713 CA VAL 90 -5.595 -42.341 -6.653 1.00 33.53 C +ATOM 714 CB VAL 90 -5.628 -43.446 -5.640 1.00 33.53 C +ATOM 715 CG1 VAL 90 -6.928 -44.245 -5.835 1.00 33.53 C +ATOM 716 CG2 VAL 90 -4.351 -44.283 -5.791 1.00 33.53 C +ATOM 717 C VAL 90 -6.829 -41.531 -6.461 1.00 33.53 C +ATOM 718 O VAL 90 -7.352 -41.424 -5.354 1.00 33.53 O +ATOM 719 N GLU 91 -7.325 -40.928 -7.557 1.00 25.92 N +ATOM 720 CA GLU 91 -8.550 -40.198 -7.468 1.00 25.92 C +ATOM 721 CB GLU 91 -8.883 -39.444 -8.766 1.00 25.92 C +ATOM 722 CG GLU 91 -9.064 -40.351 -9.983 1.00 25.92 C +ATOM 723 CD GLU 91 -9.262 -39.455 -11.199 1.00 25.92 C +ATOM 724 OE1 GLU 91 -9.124 -38.213 -11.040 1.00 25.92 O +ATOM 725 OE2 GLU 91 -9.546 -39.996 -12.300 1.00 25.92 O +ATOM 726 C GLU 91 -9.611 -41.219 -7.228 1.00 25.92 C +ATOM 727 O GLU 91 -10.494 -41.043 -6.390 1.00 25.92 O +ATOM 728 N ASN 92 -9.517 -42.335 -7.974 1.00 36.50 N +ATOM 729 CA ASN 92 -10.443 -43.419 -7.852 1.00 36.50 C +ATOM 730 CB ASN 92 -10.340 -44.160 -6.506 1.00 36.50 C +ATOM 731 CG ASN 92 -11.105 -45.476 -6.617 1.00 36.50 C +ATOM 732 OD1 ASN 92 -11.863 -45.705 -7.557 1.00 36.50 O +ATOM 733 ND2 ASN 92 -10.898 -46.373 -5.616 1.00 36.50 N +ATOM 734 C ASN 92 -11.813 -42.849 -7.982 1.00 36.50 C +ATOM 735 O ASN 92 -12.755 -43.327 -7.352 1.00 36.50 O +ATOM 736 N GLN 93 -11.959 -41.806 -8.818 1.00 30.87 N +ATOM 737 CA GLN 93 -13.254 -41.223 -8.974 1.00 30.87 C +ATOM 738 CB GLN 93 -13.408 -39.865 -8.270 1.00 30.87 C +ATOM 739 CG GLN 93 -13.211 -39.938 -6.756 1.00 30.87 C +ATOM 740 CD GLN 93 -13.394 -38.534 -6.202 1.00 30.87 C +ATOM 741 OE1 GLN 93 -12.426 -37.849 -5.871 1.00 30.87 O +ATOM 742 NE2 GLN 93 -14.673 -38.088 -6.104 1.00 30.87 N +ATOM 743 C GLN 93 -13.474 -40.982 -10.427 1.00 30.87 C +ATOM 744 O GLN 93 -12.530 -40.845 -11.204 1.00 30.87 O +ATOM 745 N LEU 94 -14.757 -40.959 -10.828 1.00 32.56 N +ATOM 746 CA LEU 94 -15.113 -40.675 -12.184 1.00 32.56 C +ATOM 747 CB LEU 94 -16.481 -41.243 -12.595 1.00 32.56 C +ATOM 748 CG LEU 94 -16.545 -42.784 -12.559 1.00 32.56 C +ATOM 749 CD1 LEU 94 -17.932 -43.294 -12.982 1.00 32.56 C +ATOM 750 CD2 LEU 94 -15.407 -43.418 -13.374 1.00 32.56 C +ATOM 751 C LEU 94 -15.170 -39.187 -12.287 1.00 32.56 C +ATOM 752 O LEU 94 -15.124 -38.489 -11.275 1.00 32.56 O +ATOM 753 N GLN 95 -15.252 -38.654 -13.521 1.00 26.01 N +ATOM 754 CA GLN 95 -15.290 -37.228 -13.662 1.00 26.01 C +ATOM 755 CB GLN 95 -15.463 -36.761 -15.118 1.00 26.01 C +ATOM 756 CG GLN 95 -15.510 -35.240 -15.274 1.00 26.01 C +ATOM 757 CD GLN 95 -15.793 -34.921 -16.738 1.00 26.01 C +ATOM 758 OE1 GLN 95 -16.617 -35.572 -17.377 1.00 26.01 O +ATOM 759 NE2 GLN 95 -15.094 -33.889 -17.282 1.00 26.01 N +ATOM 760 C GLN 95 -16.474 -36.738 -12.895 1.00 26.01 C +ATOM 761 O GLN 95 -17.553 -37.328 -12.947 1.00 26.01 O +ATOM 762 N ALA 96 -16.283 -35.656 -12.116 1.00 22.20 N +ATOM 763 CA ALA 96 -17.380 -35.125 -11.366 1.00 22.20 C +ATOM 764 CB ALA 96 -16.957 -34.279 -10.153 1.00 22.20 C +ATOM 765 C ALA 96 -18.161 -34.241 -12.276 1.00 22.20 C +ATOM 766 O ALA 96 -17.597 -33.493 -13.072 1.00 22.20 O +ATOM 767 N THR 97 -19.499 -34.317 -12.177 1.00 10.02 N +ATOM 768 CA THR 97 -20.329 -33.485 -12.990 1.00 10.02 C +ATOM 769 CB THR 97 -21.355 -34.250 -13.775 1.00 10.02 C +ATOM 770 OG1 THR 97 -22.229 -34.947 -12.899 1.00 10.02 O +ATOM 771 CG2 THR 97 -20.627 -35.241 -14.699 1.00 10.02 C +ATOM 772 C THR 97 -21.072 -32.575 -12.025 1.00 10.02 C +ATOM 773 O THR 97 -20.945 -31.329 -12.157 1.00 10.02 O +END diff --git a/tutorials/MOFF-protein-with-stride/IBB_stride.dat b/tutorials/MOFF-protein-with-stride/IBB_stride.dat new file mode 100644 index 0000000..5133e91 --- /dev/null +++ b/tutorials/MOFF-protein-with-stride/IBB_stride.dat @@ -0,0 +1,123 @@ +REM -------------------- Secondary structure summary ------------------- ~~~~ +REM ~~~~ +CHN /home/proj/stride/tmp/tmpGghDappdb - ~~~~ +REM ~~~~ +REM . . . . . ~~~~ +SEQ 1 GCTNENANTPAARLHRFKNKGKDSTEMRRRRIEVNVELRKAKKDDQMLKR 50 ~~~~ +STR TTTT GGGTTTTTTTHHHHHHHHHHHHHHHHHHHHHHHHHHH ~~~~ +REM ~~~~ +REM . . . . ~~~~ +SEQ 51 RNVSSFPDDATSPLQENRNNQGTVNWSVDDIVKGINSSNVENQLQAT 97 ~~~~ +STR H TTTT TTT ~~~~ +REM ~~~~ +REM ~~~~ +REM ~~~~ +LOC AlphaHelix SER 24 - ARG 51 - ~~~~ +LOC 310Helix LEU 14 - ARG 16 - ~~~~ +LOC TurnIV GLY 1 - ASN 4 - ~~~~ +LOC TurnIV PHE 17 - LYS 20 - ~~~~ +LOC TurnI ASN 19 - LYS 22 - ~~~~ +LOC TurnI LYS 20 - ASP 23 - ~~~~ +LOC TurnIV SER 62 - GLN 65 - ~~~~ +LOC GammaInv ASN 89 - GLU 91 - ~~~~ +REM ~~~~ +REM --------------- Detailed secondary structure assignment------------- ~~~~ +REM ~~~~ +REM |---Residue---| |--Structure--| |-Phi-| |-Psi-| |-Area-| ~~~~ +ASG GLY - 1 1 T Turn 360.00 9.00 117.3 ~~~~ +ASG CYS - 2 2 T Turn -64.21 -41.62 127.2 ~~~~ +ASG THR - 3 3 T Turn -63.44 134.47 111.8 ~~~~ +ASG ASN - 4 4 T Turn -71.94 154.03 147.1 ~~~~ +ASG GLU - 5 5 C Coil -73.10 147.49 153.7 ~~~~ +ASG ASN - 6 6 C Coil -87.67 -165.84 145.4 ~~~~ +ASG ALA - 7 7 C Coil -56.84 132.10 86.5 ~~~~ +ASG ASN - 8 8 C Coil -148.99 -92.59 103.8 ~~~~ +ASG THR - 9 9 C Coil -52.60 159.96 113.8 ~~~~ +ASG PRO - 10 10 C Coil -71.25 -177.48 107.5 ~~~~ +ASG ALA - 11 11 C Coil -46.01 149.13 107.0 ~~~~ +ASG ALA - 12 12 C Coil -113.50 144.74 72.4 ~~~~ +ASG ARG - 13 13 C Coil -79.43 -3.81 171.2 ~~~~ +ASG LEU - 14 14 G 310Helix -46.12 -33.65 101.4 ~~~~ +ASG HIS - 15 15 G 310Helix -56.66 -36.37 119.1 ~~~~ +ASG ARG - 16 16 G 310Helix -69.24 -31.13 146.0 ~~~~ +ASG PHE - 17 17 T Turn -80.33 137.62 113.6 ~~~~ +ASG LYS - 18 18 T Turn 54.34 -152.28 144.4 ~~~~ +ASG ASN - 19 19 T Turn -105.98 40.75 122.0 ~~~~ +ASG LYS - 20 20 T Turn -67.25 -37.64 115.1 ~~~~ +ASG GLY - 21 21 T Turn -64.13 -24.26 19.5 ~~~~ +ASG LYS - 22 22 T Turn -65.96 5.99 106.9 ~~~~ +ASG ASP - 23 23 T Turn -61.41 178.15 74.8 ~~~~ +ASG SER - 24 24 H AlphaHelix -60.23 -44.34 69.4 ~~~~ +ASG THR - 25 25 H AlphaHelix -61.82 -43.47 84.1 ~~~~ +ASG GLU - 26 26 H AlphaHelix -64.43 -38.20 48.4 ~~~~ +ASG MET - 27 27 H AlphaHelix -63.69 -41.00 44.9 ~~~~ +ASG ARG - 28 28 H AlphaHelix -63.01 -39.47 131.1 ~~~~ +ASG ARG - 29 29 H AlphaHelix -60.38 -42.45 118.5 ~~~~ +ASG ARG - 30 30 H AlphaHelix -63.72 -39.70 90.0 ~~~~ +ASG ARG - 31 31 H AlphaHelix -59.97 -45.52 153.3 ~~~~ +ASG ILE - 32 32 H AlphaHelix -65.05 -34.35 91.9 ~~~~ +ASG GLU - 33 33 H AlphaHelix -59.44 -43.57 90.9 ~~~~ +ASG VAL - 34 34 H AlphaHelix -62.97 -38.69 79.3 ~~~~ +ASG ASN - 35 35 H AlphaHelix -65.20 -42.58 76.4 ~~~~ +ASG VAL - 36 36 H AlphaHelix -62.18 -41.39 72.5 ~~~~ +ASG GLU - 37 37 H AlphaHelix -67.02 -34.51 129.4 ~~~~ +ASG LEU - 38 38 H AlphaHelix -64.66 -38.42 83.9 ~~~~ +ASG ARG - 39 39 H AlphaHelix -65.39 -32.54 107.8 ~~~~ +ASG LYS - 40 40 H AlphaHelix -60.28 -39.12 130.5 ~~~~ +ASG ALA - 41 41 H AlphaHelix -60.12 -40.21 50.3 ~~~~ +ASG LYS - 42 42 H AlphaHelix -64.36 -44.87 114.7 ~~~~ +ASG LYS - 43 43 H AlphaHelix -66.00 -40.33 124.1 ~~~~ +ASG ASP - 44 44 H AlphaHelix -62.38 -37.29 75.4 ~~~~ +ASG ASP - 45 45 H AlphaHelix -65.75 -35.66 64.7 ~~~~ +ASG GLN - 46 46 H AlphaHelix -66.67 -40.91 95.8 ~~~~ +ASG MET - 47 47 H AlphaHelix -65.45 -35.50 67.5 ~~~~ +ASG LEU - 48 48 H AlphaHelix -59.88 -34.93 55.1 ~~~~ +ASG LYS - 49 49 H AlphaHelix -62.50 -42.72 100.0 ~~~~ +ASG ARG - 50 50 H AlphaHelix -68.00 -38.97 138.2 ~~~~ +ASG ARG - 51 51 H AlphaHelix -65.37 -30.97 150.0 ~~~~ +ASG ASN - 52 52 C Coil 69.19 46.21 139.5 ~~~~ +ASG VAL - 53 53 C Coil -97.12 -175.65 75.6 ~~~~ +ASG SER - 54 54 C Coil -114.18 141.84 122.0 ~~~~ +ASG SER - 55 55 C Coil -143.57 136.23 71.3 ~~~~ +ASG PHE - 56 56 C Coil -132.17 130.38 190.1 ~~~~ +ASG PRO - 57 57 C Coil -83.36 157.03 94.9 ~~~~ +ASG ASP - 58 58 C Coil -103.07 96.01 155.0 ~~~~ +ASG ASP - 59 59 C Coil -77.39 147.49 124.0 ~~~~ +ASG ALA - 60 60 C Coil -98.36 125.02 89.9 ~~~~ +ASG THR - 61 61 C Coil -141.24 156.32 123.8 ~~~~ +ASG SER - 62 62 T Turn -139.76 144.09 76.2 ~~~~ +ASG PRO - 63 63 T Turn -66.84 -26.67 138.8 ~~~~ +ASG LEU - 64 64 T Turn -73.22 139.42 121.0 ~~~~ +ASG GLN - 65 65 T Turn -101.92 133.58 167.7 ~~~~ +ASG GLU - 66 66 C Coil -83.05 127.76 142.6 ~~~~ +ASG ASN - 67 67 C Coil -90.96 159.40 91.8 ~~~~ +ASG ARG - 68 68 C Coil -96.04 107.00 214.4 ~~~~ +ASG ASN - 69 69 C Coil -160.74 167.01 116.6 ~~~~ +ASG ASN - 70 70 C Coil -96.76 146.10 158.0 ~~~~ +ASG GLN - 71 71 C Coil -128.27 173.70 170.3 ~~~~ +ASG GLY - 72 72 C Coil 73.22 39.37 64.8 ~~~~ +ASG THR - 73 73 C Coil -60.36 146.59 127.5 ~~~~ +ASG VAL - 74 74 C Coil -109.62 161.77 116.7 ~~~~ +ASG ASN - 75 75 C Coil -59.31 163.16 138.9 ~~~~ +ASG TRP - 76 76 C Coil -54.59 128.31 247.8 ~~~~ +ASG SER - 77 77 C Coil -166.55 -169.70 80.5 ~~~~ +ASG VAL - 78 78 C Coil -107.78 174.04 95.8 ~~~~ +ASG ASP - 79 79 C Coil -63.18 168.31 146.2 ~~~~ +ASG ASP - 80 80 C Coil -54.61 118.26 159.1 ~~~~ +ASG ILE - 81 81 C Coil -128.01 145.28 73.0 ~~~~ +ASG VAL - 82 82 C Coil -96.35 114.47 142.3 ~~~~ +ASG LYS - 83 83 C Coil -159.02 164.81 151.6 ~~~~ +ASG GLY - 84 84 C Coil -103.26 105.24 84.7 ~~~~ +ASG ILE - 85 85 C Coil -132.46 143.17 118.1 ~~~~ +ASG ASN - 86 86 C Coil -89.35 92.87 141.1 ~~~~ +ASG SER - 87 87 C Coil -85.38 151.61 102.3 ~~~~ +ASG SER - 88 88 C Coil -137.39 142.32 105.6 ~~~~ +ASG ASN - 89 89 T Turn -118.18 150.60 120.8 ~~~~ +ASG VAL - 90 90 T Turn -79.33 87.53 130.5 ~~~~ +ASG GLU - 91 91 T Turn -68.33 -43.22 118.0 ~~~~ +ASG ASN - 92 92 C Coil 52.31 34.20 141.5 ~~~~ +ASG GLN - 93 93 C Coil -136.06 154.13 140.9 ~~~~ +ASG LEU - 94 94 C Coil -85.19 168.44 163.2 ~~~~ +ASG GLN - 95 95 C Coil -58.47 135.18 178.5 ~~~~ +ASG ALA - 96 96 C Coil -83.10 139.22 89.3 ~~~~ +ASG THR - 97 97 C Coil -115.88 360.00 181.2 ~~~~ diff --git a/tutorials/MOFF-protein-with-stride/MOFF_stride.ipynb b/tutorials/MOFF-protein-with-stride/MOFF_stride.ipynb new file mode 100644 index 0000000..b35a06a --- /dev/null +++ b/tutorials/MOFF-protein-with-stride/MOFF_stride.ipynb @@ -0,0 +1,236 @@ +{ + "cells": [ + { + "cell_type": "code", + "execution_count": 5, + "metadata": {}, + "outputs": [], + "source": [ + "import numpy as np\n", + "import pandas as pd\n", + "import sys\n", + "import os\n", + "\n", + "try:\n", + " import openmm as mm\n", + " import openmm.app as app\n", + " import openmm.unit as unit\n", + "except ImportError:\n", + " import simtk.openmm as mm\n", + " import simtk.openmm.app as app\n", + " import simtk.unit as unit\n", + "\n", + "sys.path.append('../..')\n", + "from openabc.forcefields.parsers import MOFFParser\n", + "from openabc.forcefields import MOFFMRGModel\n", + "from openabc.utils.stride import parse_stride\n", + "\n", + "# set simulation platform\n", + "platform_name = 'CPU'" + ] + }, + { + "attachments": {}, + "cell_type": "markdown", + "metadata": {}, + "source": [ + "We use IBB.pdb as an example to show how to use stride output file as the input for `MOFFParser`. With secondary structure information read from stride as additional input for `MOFFParser`, only native pairs within continuous ordered domains are kept.\n", + "\n", + "First, we input IBB.pdb into , get the output, and save it as IBB_stride.dat. Stride analyzes the structure and assigns secondary structure type to each amino acid. \n", + "\n", + "Next, we use function `parse_stride` to take a look at what information stride gives." + ] + }, + { + "cell_type": "code", + "execution_count": 6, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + " resname pdb_resid ordinal_resid ss_abbr ss phi psi rsaa\n", + "0 GLY 1 1 T Turn 360.00 9.00 117.3\n", + "1 CYS 2 2 T Turn -64.21 -41.62 127.2\n", + "2 THR 3 3 T Turn -63.44 134.47 111.8\n", + "3 ASN 4 4 T Turn -71.94 154.03 147.1\n", + "4 GLU 5 5 C Coil -73.10 147.49 153.7\n", + "5 ASN 6 6 C Coil -87.67 -165.84 145.4\n", + "6 ALA 7 7 C Coil -56.84 132.10 86.5\n", + "7 ASN 8 8 C Coil -148.99 -92.59 103.8\n", + "8 THR 9 9 C Coil -52.60 159.96 113.8\n", + "9 PRO 10 10 C Coil -71.25 -177.48 107.5\n", + "10 ALA 11 11 C Coil -46.01 149.13 107.0\n", + "11 ALA 12 12 C Coil -113.50 144.74 72.4\n", + "12 ARG 13 13 C Coil -79.43 -3.81 171.2\n", + "13 LEU 14 14 G 310Helix -46.12 -33.65 101.4\n", + "14 HIS 15 15 G 310Helix -56.66 -36.37 119.1\n", + "15 ARG 16 16 G 310Helix -69.24 -31.13 146.0\n", + "16 PHE 17 17 T Turn -80.33 137.62 113.6\n", + "17 LYS 18 18 T Turn 54.34 -152.28 144.4\n", + "18 ASN 19 19 T Turn -105.98 40.75 122.0\n", + "19 LYS 20 20 T Turn -67.25 -37.64 115.1\n" + ] + } + ], + "source": [ + "stride_data = parse_stride('IBB_stride.dat')\n", + "print(stride_data.head(20))" + ] + }, + { + "attachments": {}, + "cell_type": "markdown", + "metadata": {}, + "source": [ + "We can see stride gives information about the secondary structure of residues. Columns \"ss_abbr\" and \"ss\" are the secondary structure name abbreviation and full name, respectively. It also includes phi and psi dihedrals, and residue solvent accessible area (rsaa). \n", + "\n", + "Then, we use the stride secondary structure information as additional input to `MOFFParser` and compare with parsing without secondary structure information. " + ] + }, + { + "cell_type": "code", + "execution_count": 7, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Parse molecule with default settings.\n", + "Get native pairs with shadow algorithm.\n", + "Get native pairs with shadow algorithm.\n", + "Secondary structure information is provided.\n", + "Only native pairs within the continuous ordered secondary structure domains are kept.\n", + " a1 a2 mu epsilon no stride stride\n", + "0 4.0 8.0 0.945069 3.0 1 0.0\n", + "1 12.0 16.0 0.679052 3.0 1 0.0\n", + "2 13.0 19.0 0.649438 3.0 1 0.0\n", + "3 13.0 20.0 0.698829 3.0 1 0.0\n", + "4 14.0 19.0 0.526343 3.0 1 0.0\n", + "5 14.0 20.0 0.374820 3.0 1 0.0\n", + "6 16.0 20.0 0.709063 3.0 1 0.0\n", + "7 20.0 25.0 0.699613 3.0 1 0.0\n", + "8 20.0 26.0 0.909406 3.0 1 0.0\n", + "9 20.0 29.0 1.180938 3.0 1 0.0\n", + "10 21.0 25.0 0.604508 3.0 1 0.0\n", + "11 21.0 26.0 0.647860 3.0 1 0.0\n", + "12 21.0 29.0 0.994547 3.0 1 0.0\n", + "13 22.0 26.0 0.613463 3.0 1 0.0\n", + "14 22.0 29.0 1.070893 3.0 1 0.0\n", + "15 23.0 27.0 0.598023 3.0 1 1.0\n", + "16 23.0 30.0 1.002959 3.0 1 1.0\n", + "17 24.0 28.0 0.627308 3.0 1 1.0\n", + "18 25.0 29.0 0.627290 3.0 1 1.0\n", + "19 26.0 30.0 0.612489 3.0 1 1.0\n" + ] + } + ], + "source": [ + "IBB_no_stride = MOFFParser.from_atomistic_pdb('IBB.pdb', 'IBB_CA.pdb') # use default parse, which does not use secondary structure information\n", + "IBB_stride = MOFFParser.from_atomistic_pdb('IBB.pdb', 'IBB_CA.pdb', default_parse=False)\n", + "ss = stride_data['ss_abbr'].tolist()\n", + "IBB_stride.parse_mol(ss=ss, ordered_ss_names=['H', 'E']) # H represents alpha-helix, and E represents beta-strand\n", + "\n", + "IBB_no_stride.native_pairs.loc[:, 'no stride'] = 1\n", + "IBB_stride.native_pairs.loc[:, 'stride'] = 1\n", + "merged_native_pairs = pd.merge(IBB_no_stride.native_pairs, IBB_stride.native_pairs, 'outer').fillna(0)\n", + "print(merged_native_pairs.head(20))\n", + "merged_native_pairs.to_csv('merged_native_pairs.csv', index=False)" + ] + }, + { + "attachments": {}, + "cell_type": "markdown", + "metadata": {}, + "source": [ + "We can take a look at merged_native_pairs.csv. There are two columns called 'no stride' and 'stride'. 1 means the pair is kept, while 0 means the pair is removed. We can see many native pairs are removed with stride secondary structure as input. For example, pair between atom 4 and 8 is removed with stride as input, as they are both within a coil domain. Also pair between atom 22 and 29 is removed given stride input, as atom 22 is in turn domain. Note here atom index starts from 0.\n", + "\n", + "We can easily set up simulation for running IBB, as we have shown in other MOFF tutorials." + ] + }, + { + "cell_type": "code", + "execution_count": 8, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Add protein bonds.\n", + "Warning: angle composed of atom (10, 11, 12) has theta0 equal to 2.3873603343963623, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (52, 53, 54) has theta0 equal to 2.333550453186035, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (59, 60, 61) has theta0 equal to 2.4287657737731934, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (67, 68, 69) has theta0 equal to 2.4335947036743164, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (69, 70, 71) has theta0 equal to 2.3737916946411133, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (75, 76, 77) has theta0 equal to 2.4753127098083496, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (81, 82, 83) has theta0 equal to 2.4488685131073, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (86, 87, 88) has theta0 equal to 2.2972378730773926, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Warning: angle composed of atom (91, 92, 93) has theta0 equal to 2.367954730987549, which is larger than the threshold value equal to 2.2689280275926285!\n", + "Add protein dihedrals.\n", + "Add native pairs.\n", + "Add protein and DNA nonbonded contacts.\n", + "Add protein and DNA electrostatic interactions with distance-dependent dielectric and switch.\n", + "Add electrostatic interactions between native pair atoms.\n", + "Use platform: CPU\n", + "#\"Step\",\"Time (ps)\",\"Potential Energy (kJ/mole)\",\"Kinetic Energy (kJ/mole)\",\"Total Energy (kJ/mole)\",\"Temperature (K)\",\"Speed (ns/day)\"\n", + "100,1.0000000000000007,154.45552404416557,258.7589025327119,413.2144265768775,216.1218235825033,0\n", + "200,2.0000000000000013,173.5103745443529,339.2166672463606,512.7270417907135,283.32213499628165,128\n", + "300,2.99999999999998,308.12215806115296,322.60498767677836,630.7271457379313,269.4476501139983,117\n", + "400,3.9999999999999587,257.67129568539536,427.50064525929935,685.1719409446947,357.0590929695899,114\n", + "500,4.999999999999938,265.55233535472325,387.9020409594406,653.4543763141639,323.98536105605496,112\n" + ] + } + ], + "source": [ + "protein = MOFFMRGModel()\n", + "protein.append_mol(IBB_stride)\n", + "top = app.PDBFile('IBB_CA.pdb').getTopology()\n", + "protein.create_system(top)\n", + "salt_conc = 150*unit.millimolar\n", + "temperature = 300*unit.kelvin\n", + "protein.add_protein_bonds(force_group=1)\n", + "protein.add_protein_angles(force_group=2)\n", + "protein.add_protein_dihedrals(force_group=3)\n", + "protein.add_native_pairs(force_group=4)\n", + "protein.add_contacts(force_group=5)\n", + "protein.add_elec_switch(salt_conc, temperature, force_group=6)\n", + "friction_coeff = 1/unit.picosecond\n", + "timestep = 10*unit.femtosecond\n", + "integrator = mm.LangevinMiddleIntegrator(temperature, friction_coeff, timestep)\n", + "init_coord = app.PDBFile('IBB_CA.pdb').getPositions()\n", + "protein.set_simulation(integrator, platform_name, init_coord=init_coord)\n", + "protein.simulation.minimizeEnergy()\n", + "output_interval = 100\n", + "output_dcd = 'output.dcd'\n", + "protein.add_reporters(output_interval, output_dcd)\n", + "protein.simulation.context.setVelocitiesToTemperature(temperature)\n", + "protein.simulation.step(500)" + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "py39", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.9.16" + }, + "orig_nbformat": 4 + }, + "nbformat": 4, + "nbformat_minor": 2 +} diff --git a/tutorials/MOFF-protein-with-stride/README.md b/tutorials/MOFF-protein-with-stride/README.md new file mode 100644 index 0000000..d4d9209 --- /dev/null +++ b/tutorials/MOFF-protein-with-stride/README.md @@ -0,0 +1,5 @@ +# MOFF-protein-with-stride + +Tutorial on setting up MOFF protein simulation with input stride file. This follows the original setup of GROMACS version of MOFF with IBB as an example: . + +While parameterizing MOFF on both ordered and disordered proteins, folded potentials were used to stabilize individual secondary structure elements (specifically alpha-helices and beta-strands), but not between different secondary structure elements. This tutorial demonstrates how to do this, by removing all native pairs except those that stabilize continuous, ordered secondary structure domains. diff --git a/tutorials/MRG-dsDNA/MRG_dsDNA.pdb b/tutorials/MRG-dsDNA/MRG_dsDNA.pdb index 0a74eda..80619c6 100644 --- a/tutorials/MRG-dsDNA/MRG_dsDNA.pdb +++ b/tutorials/MRG-dsDNA/MRG_dsDNA.pdb @@ -1,401 +1,401 @@ -ATOM 1 NU DT A 1 -1.180 5.776 -0.577 1.00 1.00 -ATOM 2 NU DG A 2 -3.813 3.576 3.529 1.00 1.00 -ATOM 3 NU DC A 3 -5.276 1.288 6.654 1.00 1.00 -ATOM 4 NU DA A 4 -3.827 -2.081 10.584 1.00 1.00 -ATOM 5 NU DC A 5 -1.659 -3.627 13.742 1.00 1.00 -ATOM 6 NU DT A 6 2.150 -3.668 17.202 1.00 1.00 -ATOM 7 NU DT A 7 5.612 -1.629 20.147 1.00 1.00 -ATOM 8 NU DA A 8 7.313 2.423 23.009 1.00 1.00 -ATOM 9 NU DC A 9 7.254 5.605 25.641 1.00 1.00 -ATOM 10 NU DA A 10 4.798 8.959 29.048 1.00 1.00 -ATOM 11 NU DT A 11 2.155 10.268 32.179 1.00 1.00 -ATOM 12 NU DG A 12 -1.110 9.407 36.332 1.00 1.00 -ATOM 13 NU DC A 13 -3.303 7.988 39.544 1.00 1.00 -ATOM 14 NU DG A 14 -3.307 4.814 44.010 1.00 1.00 -ATOM 15 NU DC A 15 -2.292 2.320 47.155 1.00 1.00 -ATOM 16 NU DA A 16 1.536 1.289 50.784 1.00 1.00 -ATOM 17 NU DT A 17 4.639 2.048 53.666 1.00 1.00 -ATOM 18 NU DG A 18 7.415 5.231 56.952 1.00 1.00 -ATOM 19 NU DT A 19 8.541 8.415 59.506 1.00 1.00 -ATOM 20 NU DA A 20 7.157 12.413 62.604 1.00 1.00 -ATOM 21 NU DA A 21 4.431 14.679 65.519 1.00 1.00 -ATOM 22 NU DG A 22 1.389 14.912 69.207 1.00 1.00 -ATOM 23 NU DT A 23 -1.116 14.067 72.515 1.00 1.00 -ATOM 24 NU DC A 24 -2.559 11.685 76.440 1.00 1.00 -ATOM 25 NU DT A 25 -1.617 8.610 80.458 1.00 1.00 -ATOM 26 NU DG A 26 1.552 6.826 84.384 1.00 1.00 -ATOM 27 NU DG A 27 5.060 7.228 87.355 1.00 1.00 -ATOM 28 NU DA A 28 8.387 8.848 89.901 1.00 1.00 -ATOM 29 NU DG A 29 10.031 12.298 92.784 1.00 1.00 -ATOM 30 NU DA A 30 10.380 16.042 95.242 1.00 1.00 -ATOM 31 NU DA A 31 8.555 19.232 97.991 1.00 1.00 -ATOM 32 NU DT A 32 6.050 21.004 101.006 1.00 1.00 -ATOM 33 NU DC A 33 2.866 21.289 104.602 1.00 1.00 -ATOM 34 NU DA A 34 0.583 19.099 108.948 1.00 1.00 -ATOM 35 NU DC A 35 0.255 17.055 112.522 1.00 1.00 -ATOM 36 NU DC A 36 2.095 14.473 116.282 1.00 1.00 -ATOM 37 NU DT A 37 5.508 13.242 119.933 1.00 1.00 -ATOM 38 NU DG A 38 9.503 14.498 123.264 1.00 1.00 -ATOM 39 NU DC A 39 12.475 16.235 125.565 1.00 1.00 -ATOM 40 NU DA A 40 13.884 20.766 128.090 1.00 1.00 -ATOM 41 NU DG A 41 12.913 24.515 130.903 1.00 1.00 -ATOM 42 NU DA A 42 10.797 27.491 133.520 1.00 1.00 -ATOM 43 NU DT A 43 8.143 28.748 136.664 1.00 1.00 -ATOM 44 NU DA A 44 4.982 27.773 140.733 1.00 1.00 -ATOM 45 NU DC A 45 3.668 26.262 144.346 1.00 1.00 -ATOM 46 NU DT A 46 4.081 23.502 148.670 1.00 1.00 -ATOM 47 NU DA A 47 6.903 21.462 152.591 1.00 1.00 -ATOM 48 NU DC A 48 9.725 21.173 155.593 1.00 1.00 -ATOM 49 NU DC A 49 13.486 22.890 158.257 1.00 1.00 -ATOM 50 NU DA A 50 16.197 26.683 160.933 1.00 1.00 -ATOM 51 NU DA A 51 16.664 30.726 163.054 1.00 1.00 -ATOM 52 NU DA A 52 15.204 34.446 165.311 1.00 1.00 -ATOM 53 NU DA A 53 12.372 36.838 168.019 1.00 1.00 -ATOM 54 NU DG A 54 9.561 37.346 171.860 1.00 1.00 -ATOM 55 NU DT A 55 7.408 36.802 175.466 1.00 1.00 -ATOM 56 NU DG A 56 7.101 34.736 180.393 1.00 1.00 -ATOM 57 NU DT A 57 8.110 33.048 184.142 1.00 1.00 -ATOM 58 NU DA A 58 11.705 32.112 187.844 1.00 1.00 -ATOM 59 NU DT A 59 15.027 32.787 190.493 1.00 1.00 -ATOM 60 NU DT A 60 18.830 35.361 192.424 1.00 1.00 -ATOM 61 NU DT A 61 21.116 39.561 193.821 1.00 1.00 -ATOM 62 NU DG A 62 20.893 44.469 195.942 1.00 1.00 -ATOM 63 NU DG A 63 18.972 47.742 198.568 1.00 1.00 -ATOM 64 NU DA A 64 16.439 49.928 201.565 1.00 1.00 -ATOM 65 NU DA A 65 14.012 50.040 205.460 1.00 1.00 -ATOM 66 NU DA A 66 12.820 48.663 209.673 1.00 1.00 -ATOM 67 NU DC A 67 13.161 47.312 213.561 1.00 1.00 -ATOM 68 NU DT A 68 15.722 45.805 217.764 1.00 1.00 -ATOM 69 NU DG A 69 19.773 46.264 221.230 1.00 1.00 -ATOM 70 NU DC A 70 23.096 47.291 223.476 1.00 1.00 -ATOM 71 NU DT A 71 26.028 51.170 225.163 1.00 1.00 -ATOM 72 NU DC A 72 27.145 55.601 226.670 1.00 1.00 -ATOM 73 NU DC A 73 25.717 59.994 228.361 1.00 1.00 -ATOM 74 NU DA A 74 22.608 63.301 231.240 1.00 1.00 -ATOM 75 NU DT A 75 19.948 64.602 234.361 1.00 1.00 -ATOM 76 NU DC A 76 17.313 64.419 238.383 1.00 1.00 -ATOM 77 NU DA A 77 16.553 62.469 243.333 1.00 1.00 -ATOM 78 NU DA A 78 17.909 60.690 247.342 1.00 1.00 -ATOM 79 NU DA A 79 20.884 59.828 250.729 1.00 1.00 -ATOM 80 NU DA A 80 24.561 60.631 253.357 1.00 1.00 -ATOM 81 NU DG A 81 27.472 63.492 255.858 1.00 1.00 -ATOM 82 NU DG A 82 28.763 67.367 258.006 1.00 1.00 -ATOM 83 NU DC A 83 29.348 71.016 259.874 1.00 1.00 -ATOM 84 NU DA A 84 26.921 74.786 262.838 1.00 1.00 -ATOM 85 NU DT A 85 24.352 76.490 265.838 1.00 1.00 -ATOM 86 NU DG A 86 21.256 76.186 270.193 1.00 1.00 -ATOM 87 NU DT A 87 19.526 74.929 273.847 1.00 1.00 -ATOM 88 NU DT A 88 19.487 72.222 278.029 1.00 1.00 -ATOM 89 NU DC A 89 21.360 70.024 281.878 1.00 1.00 -ATOM 90 NU DA A 90 25.409 69.452 285.367 1.00 1.00 -ATOM 91 NU DG A 91 28.814 71.235 288.220 1.00 1.00 -ATOM 92 NU DC A 92 31.665 73.348 290.352 1.00 1.00 -ATOM 93 NU DT A 93 32.747 77.787 292.723 1.00 1.00 -ATOM 94 NU DG A 94 31.340 81.993 295.717 1.00 1.00 -ATOM 95 NU DG A 95 28.675 84.146 298.809 1.00 1.00 -ATOM 96 NU DA A 96 25.673 85.049 302.026 1.00 1.00 -ATOM 97 NU DA A 97 23.267 83.825 305.739 1.00 1.00 -ATOM 98 NU DT A 98 22.296 81.906 309.464 1.00 1.00 -ATOM 99 NU DC A 99 22.905 79.337 313.487 1.00 1.00 -ATOM 100 NU DC A 100 25.853 77.684 317.060 1.00 1.00 -ATOM 101 NU DA A 101 29.927 78.064 320.546 1.00 1.00 -ATOM 102 NU DG A 102 32.772 80.574 323.465 1.00 1.00 -ATOM 103 NU DC A 103 34.992 83.283 325.673 1.00 1.00 -ATOM 104 NU DT A 104 34.906 87.774 328.185 1.00 1.00 -ATOM 105 NU DG A 105 32.478 91.382 331.304 1.00 1.00 -ATOM 106 NU DA A 106 29.478 93.251 334.076 1.00 1.00 -ATOM 107 NU DA A 107 26.339 92.933 337.409 1.00 1.00 -ATOM 108 NU DC A 108 24.466 91.704 340.880 1.00 1.00 -ATOM 109 NU DA A 109 24.210 88.871 345.440 1.00 1.00 -ATOM 110 NU DT A 110 25.512 87.090 349.133 1.00 1.00 -ATOM 111 NU DG A 111 28.945 86.520 353.199 1.00 1.00 -ATOM 112 NU DC A 112 31.917 86.786 356.069 1.00 1.00 -ATOM 113 NU DC A 113 34.707 89.954 358.593 1.00 1.00 -ATOM 114 NU DT A 114 35.786 94.298 361.133 1.00 1.00 -ATOM 115 NU DT A 115 34.720 98.637 363.337 1.00 1.00 -ATOM 116 NU DT A 116 31.670 101.840 365.631 1.00 1.00 -ATOM 117 NU DT A 117 27.651 103.011 368.331 1.00 1.00 -ATOM 118 NU DG A 118 24.263 101.887 372.319 1.00 1.00 -ATOM 119 NU DA A 119 22.514 99.942 375.970 1.00 1.00 -ATOM 120 NU DT A 120 22.620 98.126 379.869 1.00 1.00 -ATOM 121 NU DG A 121 24.979 97.000 384.539 1.00 1.00 -ATOM 122 NU DG A 122 27.797 97.946 388.068 1.00 1.00 -ATOM 123 NU DA A 123 30.486 100.040 390.995 1.00 1.00 -ATOM 124 NU DG A 124 31.402 103.893 393.683 1.00 1.00 -ATOM 125 NU DC A 125 31.714 107.522 395.651 1.00 1.00 -ATOM 126 NU DA A 126 28.846 111.475 397.897 1.00 1.00 -ATOM 127 NU DG A 127 25.280 113.061 400.669 1.00 1.00 -ATOM 128 NU DT A 128 21.958 113.419 403.270 1.00 1.00 -ATOM 129 NU DT A 129 18.867 111.683 406.769 1.00 1.00 -ATOM 130 NU DT A 130 17.718 108.809 410.674 1.00 1.00 -ATOM 131 NU DC A 131 18.514 106.398 414.761 1.00 1.00 -ATOM 132 NU DC A 132 21.338 105.525 418.691 1.00 1.00 -ATOM 133 NU DA A 133 24.683 106.919 422.662 1.00 1.00 -ATOM 134 NU DA A 134 26.773 109.887 425.471 1.00 1.00 -ATOM 135 NU DA A 135 27.243 113.834 427.767 1.00 1.00 -ATOM 136 NU DT A 136 26.176 117.364 429.981 1.00 1.00 -ATOM 137 NU DA A 137 22.711 120.390 432.500 1.00 1.00 -ATOM 138 NU DC A 138 19.733 121.503 435.137 1.00 1.00 -ATOM 139 NU DA A 139 16.152 120.505 439.019 1.00 1.00 -ATOM 140 NU DC A 140 14.598 119.047 442.557 1.00 1.00 -ATOM 141 NU DT A 141 14.779 116.512 447.033 1.00 1.00 -ATOM 142 NU DT A 142 16.985 114.642 451.090 1.00 1.00 -ATOM 143 NU DT A 143 20.595 114.464 454.518 1.00 1.00 -ATOM 144 NU DT A 144 24.306 116.443 457.188 1.00 1.00 -ATOM 145 NU DG A 145 26.415 120.601 459.814 1.00 1.00 -ATOM 146 NU DG A 146 26.142 124.593 462.114 1.00 1.00 -ATOM 147 NU DT A 147 24.898 127.965 464.352 1.00 1.00 -ATOM 148 NU DA A 148 21.387 130.221 467.528 1.00 1.00 -ATOM 149 NU DG A 149 18.485 130.222 471.335 1.00 1.00 -ATOM 150 NU DT A 150 16.297 129.230 474.821 1.00 1.00 -ATOM 151 NU DA A 151 15.875 126.427 479.233 1.00 1.00 -ATOM 152 NU DT A 152 17.030 124.464 482.882 1.00 1.00 -ATOM 153 NU DC A 153 19.835 123.038 486.523 1.00 1.00 -ATOM 154 NU DT A 154 23.817 123.753 489.704 1.00 1.00 -ATOM 155 NU DG A 155 27.008 126.905 492.623 1.00 1.00 -ATOM 156 NU DC A 156 28.956 129.939 494.658 1.00 1.00 -ATOM 157 NU DA A 157 28.190 134.599 497.226 1.00 1.00 -ATOM 158 NU DG A 158 25.813 137.385 500.308 1.00 1.00 -ATOM 159 NU DG A 159 22.812 138.353 503.677 1.00 1.00 -ATOM 160 NU DT A 160 20.192 138.233 507.002 1.00 1.00 -ATOM 161 NU DT A 161 18.244 136.038 511.027 1.00 1.00 -ATOM 162 NU DA A 162 18.788 132.880 515.178 1.00 1.00 -ATOM 163 NU DC A 163 20.464 131.125 518.520 1.00 1.00 -ATOM 164 NU DA A 164 24.373 130.513 522.159 1.00 1.00 -ATOM 165 NU DT A 165 27.474 131.601 524.934 1.00 1.00 -ATOM 166 NU DC A 166 30.336 134.405 527.599 1.00 1.00 -ATOM 167 NU DC A 167 31.096 138.630 530.001 1.00 1.00 -ATOM 168 NU DT A 168 29.834 142.721 532.857 1.00 1.00 -ATOM 169 NU DG A 169 26.708 145.187 536.432 1.00 1.00 -ATOM 170 NU DT A 170 23.845 145.955 539.456 1.00 1.00 -ATOM 171 NU DG A 171 21.113 144.308 543.753 1.00 1.00 -ATOM 172 NU DC A 172 19.519 142.398 547.062 1.00 1.00 -ATOM 173 NU DA A 173 20.748 139.218 551.218 1.00 1.00 -ATOM 174 NU DT A 174 23.018 137.597 554.493 1.00 1.00 -ATOM 175 NU DG A 175 26.995 137.747 558.071 1.00 1.00 -ATOM 176 NU DT A 176 30.033 139.105 560.689 1.00 1.00 -ATOM 177 NU DA A 177 32.174 142.998 563.474 1.00 1.00 -ATOM 178 NU DA A 178 32.142 146.879 565.925 1.00 1.00 -ATOM 179 NU DG A 179 30.247 149.877 569.140 1.00 1.00 -ATOM 180 NU DT A 180 27.842 151.753 572.077 1.00 1.00 -ATOM 181 NU DA A 181 24.465 151.347 576.069 1.00 1.00 -ATOM 182 NU DC A 182 22.779 150.025 579.600 1.00 1.00 -ATOM 183 NU DT A 183 22.484 147.071 583.804 1.00 1.00 -ATOM 184 NU DG A 184 24.724 144.564 587.968 1.00 1.00 -ATOM 185 NU DG A 185 28.063 143.932 591.090 1.00 1.00 -ATOM 186 NU DC A 186 31.290 143.881 593.684 1.00 1.00 -ATOM 187 NU DC A 187 34.526 146.746 596.030 1.00 1.00 -ATOM 188 NU DG A 188 36.195 151.009 599.041 1.00 1.00 -ATOM 189 NU DC A 189 36.475 154.561 601.150 1.00 1.00 -ATOM 190 NU DC A 190 33.985 157.631 604.076 1.00 1.00 -ATOM 191 NU DC A 191 30.726 158.785 607.574 1.00 1.00 -ATOM 192 NU DT A 192 27.825 158.011 611.754 1.00 1.00 -ATOM 193 NU DG A 193 26.770 155.492 616.356 1.00 1.00 -ATOM 194 NU DG A 194 27.957 153.029 620.074 1.00 1.00 -ATOM 195 NU DA A 195 30.286 150.968 623.315 1.00 1.00 -ATOM 196 NU DG A 196 33.905 151.058 626.448 1.00 1.00 -ATOM 197 NU DA A 197 37.478 152.335 628.851 1.00 1.00 -ATOM 198 NU DA A 198 39.919 155.558 631.026 1.00 1.00 -ATOM 199 NU DT A 199 40.799 159.088 633.321 1.00 1.00 -ATOM 200 NU DC A 200 40.037 162.982 636.043 1.00 1.00 -ATOM 201 NU DG B 201 30.087 159.078 638.397 1.00 1.00 -ATOM 202 NU DA B 202 30.155 161.557 634.651 1.00 1.00 -ATOM 203 NU DT B 203 31.688 162.863 630.850 1.00 1.00 -ATOM 204 NU DT B 204 34.845 162.861 627.001 1.00 1.00 -ATOM 205 NU DC B 205 37.654 160.938 623.600 1.00 1.00 -ATOM 206 NU DT B 206 39.119 156.976 620.661 1.00 1.00 -ATOM 207 NU DC B 207 38.731 152.885 618.156 1.00 1.00 -ATOM 208 NU DC B 208 35.912 149.485 615.993 1.00 1.00 -ATOM 209 NU DA B 209 31.626 147.787 613.230 1.00 1.00 -ATOM 210 NU DG B 210 28.197 148.404 609.946 1.00 1.00 -ATOM 211 NU DG B 211 26.055 150.458 606.413 1.00 1.00 -ATOM 212 NU DG B 212 25.741 152.927 602.526 1.00 1.00 -ATOM 213 NU DC B 213 26.059 155.138 599.040 1.00 1.00 -ATOM 214 NU DG B 214 28.900 155.998 594.435 1.00 1.00 -ATOM 215 NU DG B 215 31.713 154.506 591.094 1.00 1.00 -ATOM 216 NU DC B 216 34.113 152.616 588.300 1.00 1.00 -ATOM 217 NU DC B 217 34.739 148.418 585.816 1.00 1.00 -ATOM 218 NU DA B 218 33.051 144.060 583.160 1.00 1.00 -ATOM 219 NU DG B 219 29.940 141.779 580.326 1.00 1.00 -ATOM 220 NU DT B 220 26.699 140.712 577.818 1.00 1.00 -ATOM 221 NU DA B 221 23.016 142.129 574.364 1.00 1.00 -ATOM 222 NU DC B 222 21.260 143.944 571.096 1.00 1.00 -ATOM 223 NU DT B 223 21.180 146.951 566.920 1.00 1.00 -ATOM 224 NU DT B 224 23.148 149.279 562.983 1.00 1.00 -ATOM 225 NU DA B 225 26.764 149.508 559.192 1.00 1.00 -ATOM 226 NU DC B 226 29.280 148.278 556.156 1.00 1.00 -ATOM 227 NU DA B 227 31.381 144.569 552.881 1.00 1.00 -ATOM 228 NU DT B 228 31.536 141.171 550.248 1.00 1.00 -ATOM 229 NU DG B 229 29.284 137.454 547.126 1.00 1.00 -ATOM 230 NU DC B 230 26.875 135.057 544.760 1.00 1.00 -ATOM 231 NU DA B 231 22.779 135.153 541.280 1.00 1.00 -ATOM 232 NU DC B 232 20.440 136.372 538.102 1.00 1.00 -ATOM 233 NU DA B 233 19.353 139.520 533.883 1.00 1.00 -ATOM 234 NU DG B 234 20.594 141.707 529.809 1.00 1.00 -ATOM 235 NU DG B 235 23.238 142.607 526.136 1.00 1.00 -ATOM 236 NU DA B 236 26.317 142.352 522.875 1.00 1.00 -ATOM 237 NU DT B 237 28.753 140.363 519.939 1.00 1.00 -ATOM 238 NU DG B 238 30.008 136.204 516.814 1.00 1.00 -ATOM 239 NU DT B 239 29.771 132.674 514.488 1.00 1.00 -ATOM 240 NU DA B 240 26.866 129.240 511.791 1.00 1.00 -ATOM 241 NU DA B 241 23.328 127.910 509.182 1.00 1.00 -ATOM 242 NU DC B 242 20.393 128.001 506.278 1.00 1.00 -ATOM 243 NU DC B 243 17.939 130.133 502.587 1.00 1.00 -ATOM 244 NU DT B 244 17.368 132.886 498.276 1.00 1.00 -ATOM 245 NU DG B 245 19.242 134.886 493.680 1.00 1.00 -ATOM 246 NU DC B 246 21.362 135.988 490.298 1.00 1.00 -ATOM 247 NU DA B 247 25.041 134.290 486.766 1.00 1.00 -ATOM 248 NU DG B 248 26.892 130.969 483.858 1.00 1.00 -ATOM 249 NU DA B 249 27.632 127.142 481.625 1.00 1.00 -ATOM 250 NU DT B 250 26.529 123.664 479.347 1.00 1.00 -ATOM 251 NU DA B 251 23.047 120.748 476.725 1.00 1.00 -ATOM 252 NU DC B 252 20.096 119.734 474.018 1.00 1.00 -ATOM 253 NU DT B 253 16.674 120.666 470.289 1.00 1.00 -ATOM 254 NU DA B 254 15.074 123.298 466.045 1.00 1.00 -ATOM 255 NU DC B 255 15.217 125.197 462.379 1.00 1.00 -ATOM 256 NU DC B 256 17.571 126.893 458.408 1.00 1.00 -ATOM 257 NU DA B 257 21.180 126.630 454.433 1.00 1.00 -ATOM 258 NU DA B 258 24.139 124.483 451.653 1.00 1.00 -ATOM 259 NU DA B 259 25.897 120.879 449.413 1.00 1.00 -ATOM 260 NU DA B 260 25.777 116.750 447.406 1.00 1.00 -ATOM 261 NU DG B 261 23.744 113.410 444.644 1.00 1.00 -ATOM 262 NU DT B 262 21.204 111.213 442.065 1.00 1.00 -ATOM 263 NU DG B 263 17.832 111.088 437.912 1.00 1.00 -ATOM 264 NU DT B 264 15.734 112.086 434.372 1.00 1.00 -ATOM 265 NU DA B 265 15.461 114.844 429.920 1.00 1.00 -ATOM 266 NU DT B 266 16.731 116.735 426.271 1.00 1.00 -ATOM 267 NU DT B 267 20.027 118.173 422.828 1.00 1.00 -ATOM 268 NU DT B 268 24.158 117.612 420.106 1.00 1.00 -ATOM 269 NU DG B 269 27.524 114.460 417.391 1.00 1.00 -ATOM 270 NU DG B 270 28.594 110.654 415.011 1.00 1.00 -ATOM 271 NU DA B 271 28.363 106.835 412.658 1.00 1.00 -ATOM 272 NU DA B 272 26.175 104.017 409.764 1.00 1.00 -ATOM 273 NU DA B 273 23.214 102.948 406.420 1.00 1.00 -ATOM 274 NU DC B 274 21.077 103.204 402.895 1.00 1.00 -ATOM 275 NU DT B 275 19.728 105.332 398.407 1.00 1.00 -ATOM 276 NU DG B 276 20.927 107.815 393.821 1.00 1.00 -ATOM 277 NU DC B 277 22.635 109.625 390.512 1.00 1.00 -ATOM 278 NU DT B 278 26.720 109.731 387.383 1.00 1.00 -ATOM 279 NU DC B 279 30.493 108.070 384.902 1.00 1.00 -ATOM 280 NU DC B 280 33.018 104.277 383.051 1.00 1.00 -ATOM 281 NU DA B 281 33.511 99.425 380.792 1.00 1.00 -ATOM 282 NU DT B 282 32.455 95.946 378.492 1.00 1.00 -ATOM 283 NU DC B 283 29.898 93.090 375.583 1.00 1.00 -ATOM 284 NU DA B 284 26.438 92.542 371.507 1.00 1.00 -ATOM 285 NU DA B 285 24.373 93.842 367.615 1.00 1.00 -ATOM 286 NU DA B 286 24.008 96.123 363.645 1.00 1.00 -ATOM 287 NU DA B 287 25.590 98.257 359.898 1.00 1.00 -ATOM 288 NU DG B 288 28.583 98.701 356.189 1.00 1.00 -ATOM 289 NU DG B 289 31.790 97.337 353.164 1.00 1.00 -ATOM 290 NU DC B 290 34.567 95.560 350.659 1.00 1.00 -ATOM 291 NU DA B 291 35.744 91.004 348.062 1.00 1.00 -ATOM 292 NU DT B 292 35.112 87.400 345.800 1.00 1.00 -ATOM 293 NU DG B 293 32.155 84.144 342.751 1.00 1.00 -ATOM 294 NU DT B 294 29.231 82.654 340.075 1.00 1.00 -ATOM 295 NU DT B 295 25.706 83.225 336.607 1.00 1.00 -ATOM 296 NU DC B 296 23.574 85.186 332.764 1.00 1.00 -ATOM 297 NU DA B 297 23.907 88.174 328.308 1.00 1.00 -ATOM 298 NU DG B 298 26.110 89.523 324.278 1.00 1.00 -ATOM 299 NU DC B 299 28.549 90.378 321.044 1.00 1.00 -ATOM 300 NU DT B 300 32.058 88.502 317.779 1.00 1.00 -ATOM 301 NU DG B 301 34.050 84.561 314.756 1.00 1.00 -ATOM 302 NU DG B 302 33.716 80.626 312.369 1.00 1.00 -ATOM 303 NU DA B 303 32.143 77.039 310.169 1.00 1.00 -ATOM 304 NU DT B 304 29.424 74.897 307.615 1.00 1.00 -ATOM 305 NU DT B 305 25.440 74.368 304.676 1.00 1.00 -ATOM 306 NU DC B 306 22.308 75.580 301.230 1.00 1.00 -ATOM 307 NU DC B 307 21.148 78.345 297.331 1.00 1.00 -ATOM 308 NU DA B 308 22.222 81.007 292.787 1.00 1.00 -ATOM 309 NU DG B 309 24.682 81.617 288.726 1.00 1.00 -ATOM 310 NU DC B 310 27.247 81.714 285.477 1.00 1.00 -ATOM 311 NU DT B 311 30.142 78.899 282.287 1.00 1.00 -ATOM 312 NU DG B 312 31.042 74.485 279.397 1.00 1.00 -ATOM 313 NU DA B 313 30.344 70.555 277.337 1.00 1.00 -ATOM 314 NU DA B 314 27.588 67.561 275.208 1.00 1.00 -ATOM 315 NU DC B 315 24.612 66.087 272.751 1.00 1.00 -ATOM 316 NU DA B 316 20.699 66.635 269.107 1.00 1.00 -ATOM 317 NU DT B 317 18.648 68.077 265.612 1.00 1.00 -ATOM 318 NU DG B 318 18.459 70.616 260.905 1.00 1.00 -ATOM 319 NU DC B 319 19.133 72.520 257.291 1.00 1.00 -ATOM 320 NU DC B 320 22.245 72.813 253.493 1.00 1.00 -ATOM 321 NU DT B 321 25.546 71.054 249.959 1.00 1.00 -ATOM 322 NU DT B 322 27.971 67.554 247.378 1.00 1.00 -ATOM 323 NU DT B 323 28.524 62.966 245.526 1.00 1.00 -ATOM 324 NU DT B 324 26.819 58.552 243.976 1.00 1.00 -ATOM 325 NU DG B 325 23.089 55.649 241.467 1.00 1.00 -ATOM 326 NU DA B 326 19.527 54.601 238.938 1.00 1.00 -ATOM 327 NU DT B 327 16.844 55.000 235.600 1.00 1.00 -ATOM 328 NU DG B 328 15.521 56.803 230.738 1.00 1.00 -ATOM 329 NU DG B 329 16.491 58.097 226.416 1.00 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+ATOM 398 DN DG B 398 4.884 -2.781 6.541 1.00 1.00 +ATOM 399 DN DC B 399 2.726 -5.190 3.955 1.00 1.00 +ATOM 400 DN DA B 400 -1.315 -5.185 0.412 1.00 1.00 END diff --git a/tutorials/MRG-dsDNA/dsDNA.ipynb b/tutorials/MRG-dsDNA/dsDNA.ipynb index 0cf7652..8ca4869 100644 --- a/tutorials/MRG-dsDNA/dsDNA.ipynb +++ b/tutorials/MRG-dsDNA/dsDNA.ipynb @@ -9,9 +9,22 @@ }, { "cell_type": "code", - "execution_count": 9, + "execution_count": 1, "metadata": {}, - "outputs": [], + "outputs": [ + { + "data": { + "application/vnd.jupyter.widget-view+json": { + "model_id": "a77fe192d8be4090b7beb9a1ef85df87", + "version_major": 2, + "version_minor": 0 + }, + "text/plain": [] + }, + "metadata": {}, + "output_type": "display_data" + } + ], "source": [ "# load packages\n", "import numpy as np\n", @@ -26,6 +39,11 @@ " import simtk.openmm as mm\n", " import simtk.openmm.app as app\n", " import simtk.unit as unit\n", + "import mdtraj\n", + "try:\n", + " import nglview\n", + "except ImportError:\n", + " print('Please install nglview to visualize molecules in the jupyter notebooks.')\n", "\n", "sys.path.append('../../')\n", "from openabc.forcefields.parsers import MRGdsDNAParser\n", @@ -33,7 +51,6 @@ ] }, { - "attachments": {}, "cell_type": "markdown", "metadata": {}, "source": [ @@ -44,7 +61,7 @@ }, { "cell_type": "code", - "execution_count": 10, + "execution_count": 2, "metadata": {}, "outputs": [ { @@ -69,7 +86,7 @@ }, { "cell_type": "code", - "execution_count": 11, + "execution_count": 3, "metadata": {}, "outputs": [ { @@ -104,7 +121,6 @@ ] }, { - "attachments": {}, "cell_type": "markdown", "metadata": {}, "source": [ @@ -113,7 +129,7 @@ }, { "cell_type": "code", - "execution_count": 12, + "execution_count": 4, "metadata": {}, "outputs": [ { @@ -128,11 +144,11 @@ "Do not add electrostatic interactions between native pair atoms.\n", "Use platform: CPU\n", "#\"Step\",\"Time (ps)\",\"Potential Energy (kJ/mole)\",\"Kinetic Energy (kJ/mole)\",\"Total Energy (kJ/mole)\",\"Temperature (K)\",\"Speed (ns/day)\"\n", - "100,1.0000000000000007,1879.2325945371576,624.4567708800065,2503.689365417164,125.48853209041671,0\n", - "200,2.0000000000000013,1633.8708673976262,1144.651053769159,2778.5219211667854,230.02485871170398,88.4\n", - "300,2.99999999999998,1750.732864585787,1347.9887853197035,3098.7216499054903,270.88686011960647,88\n", - "400,3.9999999999999587,2115.820925045079,1310.21345440284,3426.034379447919,263.2956687881286,89.7\n", - "500,4.999999999999938,2173.3021696193746,1526.5531857062795,3699.8553553256543,306.77050416519666,86.6\n" + "100,1.0000000000000007,1854.556649886228,671.8152757859107,2526.371925672139,135.00552276098577,0\n", + "200,2.0000000000000013,1734.5612528449362,1060.714290631282,2795.2755434762184,213.1572360262304,275\n", + "300,2.99999999999998,1771.0516657338221,1347.7748746276395,3118.8265403614614,270.843873415006,281\n", + "400,3.9999999999999587,2106.844846028992,1331.7422682925387,3438.587114321531,267.62201991225663,283\n", + "500,4.999999999999938,2111.3601380240993,1617.9148915300432,3729.2750295541427,325.13021597830414,284\n" ] } ], @@ -162,13 +178,36 @@ "dna.simulation.context.setVelocitiesToTemperature(temperature)\n", "dna.simulation.step(500)\n" ] + }, + { + "cell_type": "code", + "execution_count": 5, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Show dsDNA simulation trajectory.\n" + ] + } + ], + "source": [ + "# view trajectory\n", + "try:\n", + " traj = mdtraj.load_dcd(output_dcd, top='MRG_dsDNA.pdb')\n", + " nglview.show_mdtraj(traj)\n", + " print('Show dsDNA simulation trajectory.')\n", + "except NameError:\n", + " print('Please install nglview to visualize molecules in the jupyter notebooks.')" + ] } ], "metadata": { "kernelspec": { - "display_name": "py38", + "display_name": "Python [conda env:.conda-py39]", "language": "python", - "name": "python3" + "name": "conda-env-.conda-py39-py" }, "language_info": { "codemirror_mode": { @@ -182,7 +221,6 @@ "pygments_lexer": "ipython3", "version": "3.9.16" }, - "orig_nbformat": 4, "vscode": { "interpreter": { "hash": "95d07581651f3c45a5651aa035df7e4a83b5587ddccf2e46662da40695cb8d28" @@ -190,5 +228,5 @@ } }, "nbformat": 4, - "nbformat_minor": 2 + "nbformat_minor": 4 } diff --git a/tutorials/README.md b/tutorials/README.md index b54e0bc..baaaf1e 100644 --- a/tutorials/README.md +++ b/tutorials/README.md @@ -16,3 +16,6 @@ This folder provides tutorials for setting up and performing simulations with MO - MRG-dsDNA provides an example for runing simulations of a dsDNA with MRG. +- build-new-forcefield provides the tutorial for building a new force field. + +