Sistema_Biomolecular/una_proteína.ipynb

{
 "cells": [
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# Cargamos las librerias que vamos a usar en nuestro notebook"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 1,
   "metadata": {},
   "outputs": [],
   "source": [
    "import nglview as nv\n",
    "import mdtraj as md\n",
    "import numpy as np"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Estamos importando varias librerias de uso común para trabajar con sistemas biomoleculares.\n",
    "Acontinuación las listamos junto con su web de documentación:\n",
    "\n",
    "- [nglview](http://nglviewer.org/nglview/latest)\n",
    "- [mdtraj](http://mdtraj.org)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "'nota: este notebook contiene representaciones de nglview que no pueden ser mostradas en el repositorio de GitHub. Para verlas hay que ejecutar el notebook con jupyter.'"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# Tu proteína"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "### Representación de la estructura de la proteína"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "metadata": {},
   "outputs": [],
   "source": [
    "file_pdb = \"data/pdbs/1sux.pdb\""
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "application/vnd.jupyter.widget-view+json": {
       "model_id": "80cc07cabcd347cdb24c3c3593861fb8",
       "version_major": 2,
       "version_minor": 0
      },
      "text/plain": [
       "NGLWidget()"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "nv.show_file(file_pdb)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Puedes jugar con el raton sobre la representación para hacer zoom, girar o descubrir la etiqueda de un aminoácido."
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "### Jugando con la topología y las coordenadas de la proteína"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "metadata": {},
   "outputs": [],
   "source": [
    "protein = md.load(file_pdb)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Veamos qué cosa es `protein`"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "<mdtraj.Trajectory with 1 frames, 4244 atoms, 882 residues, and unitcells at 0x7f48dc265eb8>"
      ]
     },
     "execution_count": 5,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "protein"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Es un objeto de clase Trajectory de la libreria mdtraj. Como información extra los desarrolladores de mdtraj pensaron que podía ser buena idea imprimir en pantalla además el número de frames, el número de átomos y residuos y la celda unidad al invocar el objeto."
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Veamos qué cosas tiene dentro el objeto `protein`"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "['__add__',\n",
       " '__class__',\n",
       " '__delattr__',\n",
       " '__dict__',\n",
       " '__dir__',\n",
       " '__doc__',\n",
       " '__eq__',\n",
       " '__format__',\n",
       " '__ge__',\n",
       " '__getattribute__',\n",
       " '__getitem__',\n",
       " '__gt__',\n",
       " '__hash__',\n",
       " '__init__',\n",
       " '__init_subclass__',\n",
       " '__le__',\n",
       " '__len__',\n",
       " '__lt__',\n",
       " '__module__',\n",
       " '__ne__',\n",
       " '__new__',\n",
       " '__reduce__',\n",
       " '__reduce_ex__',\n",
       " '__repr__',\n",
       " '__setattr__',\n",
       " '__sizeof__',\n",
       " '__str__',\n",
       " '__subclasshook__',\n",
       " '__weakref__',\n",
       " '_check_valid_unitcell',\n",
       " '_distance_unit',\n",
       " '_have_unitcell',\n",
       " '_rmsd_traces',\n",
       " '_savers',\n",
       " '_string_summary_basic',\n",
       " '_time',\n",
       " '_time_default_to_arange',\n",
       " '_topology',\n",
       " '_unitcell_angles',\n",
       " '_unitcell_lengths',\n",
       " '_xyz',\n",
       " 'atom_slice',\n",
       " 'center_coordinates',\n",
       " 'image_molecules',\n",
       " 'join',\n",
       " 'load',\n",
       " 'make_molecules_whole',\n",
       " 'n_atoms',\n",
       " 'n_chains',\n",
       " 'n_frames',\n",
       " 'n_residues',\n",
       " 'openmm_boxes',\n",
       " 'openmm_positions',\n",
       " 'remove_solvent',\n",
       " 'restrict_atoms',\n",
       " 'save',\n",
       " 'save_amberrst7',\n",
       " 'save_binpos',\n",
       " 'save_dcd',\n",
       " 'save_dtr',\n",
       " 'save_gro',\n",
       " 'save_hdf5',\n",
       " 'save_lammpstrj',\n",
       " 'save_lh5',\n",
       " 'save_mdcrd',\n",
       " 'save_netcdf',\n",
       " 'save_netcdfrst',\n",
       " 'save_pdb',\n",
       " 'save_tng',\n",
       " 'save_trr',\n",
       " 'save_xtc',\n",
       " 'save_xyz',\n",
       " 'slice',\n",
       " 'smooth',\n",
       " 'stack',\n",
       " 'superpose',\n",
       " 'time',\n",
       " 'timestep',\n",
       " 'top',\n",
       " 'topology',\n",
       " 'unitcell_angles',\n",
       " 'unitcell_lengths',\n",
       " 'unitcell_vectors',\n",
       " 'unitcell_volumes',\n",
       " 'xyz']"
      ]
     },
     "execution_count": 6,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "dir(protein)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Así por ejemplo podemos acceder al número de átomos, número de frames y número de residuos almacenados en los correspondientes atributos de `protein` como `n_atoms`, `n_frames` y `n_residues`:"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 7,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "4244"
      ]
     },
     "execution_count": 7,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "protein.n_atoms"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 8,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "1"
      ]
     },
     "execution_count": 8,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "protein.n_frames"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 9,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "882"
      ]
     },
     "execution_count": 9,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "protein.n_residues"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 10,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "array([[[ 3.935 ,  6.7973,  8.821 ],\n",
       "        [ 3.9749,  6.6556,  8.846 ],\n",
       "        [ 4.0008,  6.5847,  8.7136],\n",
       "        ...,\n",
       "        [ 5.4503,  9.9947,  3.5676],\n",
       "        [ 2.1271, 12.0195,  3.7828],\n",
       "        [ 3.7123,  8.4602,  3.1446]]], dtype=float32)"
      ]
     },
     "execution_count": 10,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "protein.xyz"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Podemos acudir a la documentación en la web de mdtraj para tener información de estos atributos: http://mdtraj.org/1.9.0/api/generated/mdtraj.Trajectory.html?highlight=xyz#mdtraj.Trajectory.xyz"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Como todo vector de numpy, `protein.xyz` tiene atributos y métodos muy útiles:\n",
    "https://docs.scipy.org/doc/numpy-1.15.0/reference/generated/numpy.ndarray.html"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 11,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "(1, 4244, 3)"
      ]
     },
     "execution_count": 11,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "protein.xyz.shape"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 12,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "La máxima de coordenada z de un átomo es: 9.4138\n"
     ]
    }
   ],
   "source": [
    "print(\"La máxima de coordenada z de un átomo es:\", protein.xyz[0,:,2].max())"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 13,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "La posición promedio en x de los átomos es: 3.4574459\n"
     ]
    }
   ],
   "source": [
    "print(\"La posición promedio en x de los átomos es:\", protein.xyz[0,:,0].mean())"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Además de atributos, `protein` tiene métodos como `center_coordinates`:"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 14,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Help on method center_coordinates in module mdtraj.core.trajectory:\n",
      "\n",
      "center_coordinates(mass_weighted=False) method of mdtraj.core.trajectory.Trajectory instance\n",
      "    Center each trajectory frame at the origin (0,0,0).\n",
      "    \n",
      "    This method acts inplace on the trajectory.  The centering can\n",
      "    be either uniformly weighted (mass_weighted=False) or weighted by\n",
      "    the mass of each atom (mass_weighted=True).\n",
      "    \n",
      "    Parameters\n",
      "    ----------\n",
      "    mass_weighted : bool, optional (default = False)\n",
      "        If True, weight atoms by mass when removing COM.\n",
      "    \n",
      "    Returns\n",
      "    -------\n",
      "    self\n",
      "\n"
     ]
    }
   ],
   "source": [
    "help(protein.center_coordinates)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Podemos entonces trasladar la proteina ubicando su centro geométrico o su centro de masas en el origen de coordenadas con `center_coordinates`."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 15,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "<mdtraj.Trajectory with 1 frames, 4244 atoms, 882 residues, and unitcells at 0x7f48dc265eb8>"
      ]
     },
     "execution_count": 15,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "protein.center_coordinates()"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Ahora podemos ver que el atributo `protein.xyz` cambió:"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 16,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "La máxima de coordenada z de un átomo es: 3.9171782\n",
      "La posición promedio en x de los átomos es: -1.4381516e-08\n"
     ]
    }
   ],
   "source": [
    "print(\"La máxima de coordenada z de un átomo es:\", protein.xyz[0,:,2].max())\n",
    "print(\"La posición promedio en x de los átomos es:\", protein.xyz[0,:,0].mean())"
   ]
  },
  {
   "cell_type": "raw",
   "metadata": {},
   "source": [
    "Por último, no sólo tenemos acceso a las coordenadas del sistema, sino también a la topología:"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 17,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "<mdtraj.Topology with 6 chains, 882 residues, 4244 atoms, 3936 bonds at 0x7f48dc615fd0>"
      ]
     },
     "execution_count": 17,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "protein.topology"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 18,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "SER3-OG"
      ]
     },
     "execution_count": 18,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "protein.topology.atom(10)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 19,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "GLN6"
      ]
     },
     "execution_count": 19,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "protein.topology.residue(4)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 21,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "<bound method Topology.chain of <mdtraj.Topology with 6 chains, 882 residues, 4244 atoms, 3936 bonds at 0x7f48dc615fd0>>"
      ]
     },
     "execution_count": 21,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "protein.topology.chain"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 27,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Cadena 0 con 1905 átomos\n",
      "Cadena 1 con 1913 átomos\n",
      "Cadena 2 con 25 átomos\n",
      "Cadena 3 con 27 átomos\n",
      "Cadena 4 con 184 átomos\n",
      "Cadena 5 con 190 átomos\n"
     ]
    }
   ],
   "source": [
    "for chain in protein.topology.chains:\n",
    "    print('Cadena', chain.index, 'con', chain.n_atoms, 'átomos')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 30,
   "metadata": {},
   "outputs": [],
   "source": [
    "chain_0 = protein.topology.chain(0)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 31,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "SER3-OG"
      ]
     },
     "execution_count": 31,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "chain_0.atom(10)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 32,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "LEU22"
      ]
     },
     "execution_count": 32,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "chain_0.residue(20)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Además de encontrar las cadenas dentro de la topologia, tenemos una función para encontrar moléculas:"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 38,
   "metadata": {},
   "outputs": [],
   "source": [
    "list_molecules = protein.topology.find_molecules()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 39,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "384"
      ]
     },
     "execution_count": 39,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "len(list_molecules)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 40,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "[{ALA2-N,\n",
       "  ALA2-CA,\n",
       "  ALA2-C,\n",
       "  ALA2-O,\n",
       "  ALA2-CB,\n",
       "  SER3-N,\n",
       "  SER3-CA,\n",
       "  SER3-C,\n",
       "  SER3-O,\n",
       "  SER3-CB,\n",
       "  SER3-OG,\n",
       "  LYS4-N,\n",
       "  LYS4-CA,\n",
       "  LYS4-C,\n",
       "  LYS4-O,\n",
       "  LYS4-CB,\n",
       "  LYS4-CG,\n",
       "  LYS4-CD,\n",
       "  LYS4-CE,\n",
       "  LYS4-NZ,\n",
       "  PRO5-N,\n",
       "  PRO5-CA,\n",
       "  PRO5-C,\n",
       "  PRO5-O,\n",
       "  PRO5-CB,\n",
       "  PRO5-CG,\n",
       "  PRO5-CD,\n",
       "  GLN6-N,\n",
       "  GLN6-CA,\n",
       "  GLN6-C,\n",
       "  GLN6-O,\n",
       "  GLN6-CB,\n",
       "  GLN6-CG,\n",
       "  GLN6-CD,\n",
       "  GLN6-OE1,\n",
       "  GLN6-NE2,\n",
       "  PRO7-N,\n",
       "  PRO7-CA,\n",
       "  PRO7-C,\n",
       "  PRO7-O,\n",
       "  PRO7-CB,\n",
       "  PRO7-CG,\n",
       "  PRO7-CD,\n",
       "  ILE8-N,\n",
       "  ILE8-CA,\n",
       "  ILE8-C,\n",
       "  ILE8-O,\n",
       "  ILE8-CB,\n",
       "  ILE8-CG1,\n",
       "  ILE8-CG2,\n",
       "  ILE8-CD1,\n",
       "  ALA9-N,\n",
       "  ALA9-CA,\n",
       "  ALA9-C,\n",
       "  ALA9-O,\n",
       "  ALA9-CB,\n",
       "  ALA10-N,\n",
       "  ALA10-CA,\n",
       "  ALA10-C,\n",
       "  ALA10-O,\n",
       "  ALA10-CB,\n",
       "  ALA11-N,\n",
       "  ALA11-CA,\n",
       "  ALA11-C,\n",
       "  ALA11-O,\n",
       "  ALA11-CB,\n",
       "  ASN12-N,\n",
       "  ASN12-CA,\n",
       "  ASN12-C,\n",
       "  ASN12-O,\n",
       "  ASN12-CB,\n",
       "  ASN12-CG,\n",
       "  ASN12-OD1,\n",
       "  ASN12-ND2,\n",
       "  TRP13-N,\n",
       "  TRP13-CA,\n",
       "  TRP13-C,\n",
       "  TRP13-O,\n",
       "  TRP13-CB,\n",
       "  TRP13-CG,\n",
       "  TRP13-CD1,\n",
       "  TRP13-CD2,\n",
       "  TRP13-NE1,\n",
       "  TRP13-CE2,\n",
       "  TRP13-CE3,\n",
       "  TRP13-CZ2,\n",
       "  TRP13-CZ3,\n",
       "  TRP13-CH2,\n",
       "  LYS14-N,\n",
       "  LYS14-CA,\n",
       "  LYS14-C,\n",
       "  LYS14-O,\n",
       "  LYS14-CB,\n",
       "  LYS14-CG,\n",
       "  LYS14-CD,\n",
       "  LYS14-CE,\n",
       "  LYS14-NZ,\n",
       "  CYS15-N,\n",
       "  CYS15-CA,\n",
       "  CYS15-C,\n",
       "  CYS15-O,\n",
       "  CYS15-CB,\n",
       "  CYS15-SG,\n",
       "  ASN16-N,\n",
       "  ASN16-CA,\n",
       "  ASN16-C,\n",
       "  ASN16-O,\n",
       "  ASN16-CB,\n",
       "  ASN16-CG,\n",
       "  ASN16-OD1,\n",
       "  ASN16-ND2,\n",
       "  GLY17-N,\n",
       "  GLY17-CA,\n",
       "  GLY17-C,\n",
       "  GLY17-O,\n",
       "  SER18-N,\n",
       "  SER18-CA,\n",
       "  SER18-C,\n",
       "  SER18-O,\n",
       "  SER18-CB,\n",
       "  SER18-OG,\n",
       "  GLU19-N,\n",
       "  GLU19-CA,\n",
       "  GLU19-C,\n",
       "  GLU19-O,\n",
       "  GLU19-CB,\n",
       "  GLU19-CG,\n",
       "  GLU19-CD,\n",
       "  GLU19-OE1,\n",
       "  GLU19-OE2,\n",
       "  SER20-N,\n",
       "  SER20-CA,\n",
       "  SER20-C,\n",
       "  SER20-O,\n",
       "  SER20-CB,\n",
       "  SER20-OG,\n",
       "  LEU21-N,\n",
       "  LEU21-CA,\n",
       "  LEU21-C,\n",
       "  LEU21-O,\n",
       "  LEU21-CB,\n",
       "  LEU21-CG,\n",
       "  LEU21-CD1,\n",
       "  LEU21-CD2,\n",
       "  LEU22-N,\n",
       "  LEU22-CA,\n",
       "  LEU22-C,\n",
       "  LEU22-O,\n",
       "  LEU22-CB,\n",
       "  LEU22-CG,\n",
       "  LEU22-CD1,\n",
       "  LEU22-CD2,\n",
       "  VAL23-N,\n",
       "  VAL23-CA,\n",
       "  VAL23-C,\n",
       "  VAL23-O,\n",
       "  VAL23-CB,\n",
       "  VAL23-CG1,\n",
       "  VAL23-CG2,\n",
       "  PRO24-N,\n",
       "  PRO24-CA,\n",
       "  PRO24-C,\n",
       "  PRO24-O,\n",
       "  PRO24-CB,\n",
       "  PRO24-CG,\n",
       "  PRO24-CD,\n",
       "  LEU25-N,\n",
       "  LEU25-CA,\n",
       "  LEU25-C,\n",
       "  LEU25-O,\n",
       "  LEU25-CB,\n",
       "  LEU25-CG,\n",
       "  LEU25-CD1,\n",
       "  LEU25-CD2,\n",
       "  ILE26-N,\n",
       "  ILE26-CA,\n",
       "  ILE26-C,\n",
       "  ILE26-O,\n",
       "  ILE26-CB,\n",
       "  ILE26-CG1,\n",
       "  ILE26-CG2,\n",
       "  ILE26-CD1,\n",
       "  GLU27-N,\n",
       "  GLU27-CA,\n",
       "  GLU27-C,\n",
       "  GLU27-O,\n",
       "  GLU27-CB,\n",
       "  GLU27-CG,\n",
       "  GLU27-CD,\n",
       "  GLU27-OE1,\n",
       "  GLU27-OE2,\n",
       "  THR28-N,\n",
       "  THR28-CA,\n",
       "  THR28-C,\n",
       "  THR28-O,\n",
       "  THR28-CB,\n",
       "  THR28-OG1,\n",
       "  THR28-CG2,\n",
       "  LEU29-N,\n",
       "  LEU29-CA,\n",
       "  LEU29-C,\n",
       "  LEU29-O,\n",
       "  LEU29-CB,\n",
       "  LEU29-CG,\n",
       "  LEU29-CD1,\n",
       "  LEU29-CD2,\n",
       "  ASN30-N,\n",
       "  ASN30-CA,\n",
       "  ASN30-C,\n",
       "  ASN30-O,\n",
       "  ASN30-CB,\n",
       "  ASN30-CG,\n",
       "  ASN30-OD1,\n",
       "  ASN30-ND2,\n",
       "  ALA31-N,\n",
       "  ALA31-CA,\n",
       "  ALA31-C,\n",
       "  ALA31-O,\n",
       "  ALA31-CB,\n",
       "  ALA32-N,\n",
       "  ALA32-CA,\n",
       "  ALA32-C,\n",
       "  ALA32-O,\n",
       "  ALA32-CB,\n",
       "  THR33-N,\n",
       "  THR33-CA,\n",
       "  THR33-C,\n",
       "  THR33-O,\n",
       "  THR33-CB,\n",
       "  THR33-OG1,\n",
       "  THR33-CG2,\n",
       "  PHE34-N,\n",
       "  PHE34-CA,\n",
       "  PHE34-C,\n",
       "  PHE34-O,\n",
       "  PHE34-CB,\n",
       "  PHE34-CG,\n",
       "  PHE34-CD1,\n",
       "  PHE34-CD2,\n",
       "  PHE34-CE1,\n",
       "  PHE34-CE2,\n",
       "  PHE34-CZ,\n",
       "  ASP35-N,\n",
       "  ASP35-CA,\n",
       "  ASP35-C,\n",
       "  ASP35-O,\n",
       "  ASP35-CB,\n",
       "  ASP35-CG,\n",
       "  ASP35-OD1,\n",
       "  ASP35-OD2,\n",
       "  HIS36-N,\n",
       "  HIS36-CA,\n",
       "  HIS36-C,\n",
       "  HIS36-O,\n",
       "  HIS36-CB,\n",
       "  HIS36-CG,\n",
       "  HIS36-ND1,\n",
       "  HIS36-CD2,\n",
       "  HIS36-CE1,\n",
       "  HIS36-NE2,\n",
       "  ASP37-N,\n",
       "  ASP37-CA,\n",
       "  ASP37-C,\n",
       "  ASP37-O,\n",
       "  ASP37-CB,\n",
       "  ASP37-CG,\n",
       "  ASP37-OD1,\n",
       "  ASP37-OD2,\n",
       "  VAL38-N,\n",
       "  VAL38-CA,\n",
       "  VAL38-C,\n",
       "  VAL38-O,\n",
       "  VAL38-CB,\n",
       "  VAL38-CG1,\n",
       "  VAL38-CG2,\n",
       "  GLN39-N,\n",
       "  GLN39-CA,\n",
       "  GLN39-C,\n",
       "  GLN39-O,\n",
       "  GLN39-CB,\n",
       "  GLN39-CG,\n",
       "  GLN39-CD,\n",
       "  GLN39-OE1,\n",
       "  GLN39-NE2,\n",
       "  CYS40-N,\n",
       "  CYS40-CA,\n",
       "  CYS40-C,\n",
       "  CYS40-O,\n",
       "  CYS40-CB,\n",
       "  CYS40-SG,\n",
       "  VAL41-N,\n",
       "  VAL41-CA,\n",
       "  VAL41-C,\n",
       "  VAL41-O,\n",
       "  VAL41-CB,\n",
       "  VAL41-CG1,\n",
       "  VAL41-CG2,\n",
       "  VAL42-N,\n",
       "  VAL42-CA,\n",
       "  VAL42-C,\n",
       "  VAL42-O,\n",
       "  VAL42-CB,\n",
       "  VAL42-CG1,\n",
       "  VAL42-CG2,\n",
       "  ALA43-N,\n",
       "  ALA43-CA,\n",
       "  ALA43-C,\n",
       "  ALA43-O,\n",
       "  ALA43-CB,\n",
       "  PRO44-N,\n",
       "  PRO44-CA,\n",
       "  PRO44-C,\n",
       "  PRO44-O,\n",
       "  PRO44-CB,\n",
       "  PRO44-CG,\n",
       "  PRO44-CD,\n",
       "  THR45-N,\n",
       "  THR45-CA,\n",
       "  THR45-C,\n",
       "  THR45-O,\n",
       "  THR45-CB,\n",
       "  THR45-OG1,\n",
       "  THR45-CG2,\n",
       "  PHE46-N,\n",
       "  PHE46-CA,\n",
       "  PHE46-C,\n",
       "  PHE46-O,\n",
       "  PHE46-CB,\n",
       "  PHE46-CG,\n",
       "  PHE46-CD1,\n",
       "  PHE46-CD2,\n",
       "  PHE46-CE1,\n",
       "  PHE46-CE2,\n",
       "  PHE46-CZ,\n",
       "  LEU47-N,\n",
       "  LEU47-CA,\n",
       "  LEU47-C,\n",
       "  LEU47-O,\n",
       "  LEU47-CB,\n",
       "  LEU47-CG,\n",
       "  LEU47-CD1,\n",
       "  LEU47-CD2,\n",
       "  HIS48-N,\n",
       "  HIS48-CA,\n",
       "  HIS48-C,\n",
       "  HIS48-O,\n",
       "  HIS48-CB,\n",
       "  HIS48-CG,\n",
       "  HIS48-ND1,\n",
       "  HIS48-CD2,\n",
       "  HIS48-CE1,\n",
       "  HIS48-NE2,\n",
       "  ILE49-N,\n",
       "  ILE49-CA,\n",
       "  ILE49-C,\n",
       "  ILE49-O,\n",
       "  ILE49-CB,\n",
       "  ILE49-CG1,\n",
       "  ILE49-CG2,\n",
       "  ILE49-CD1,\n",
       "  PRO50-N,\n",
       "  PRO50-CA,\n",
       "  PRO50-C,\n",
       "  PRO50-O,\n",
       "  PRO50-CB,\n",
       "  PRO50-CG,\n",
       "  PRO50-CD,\n",
       "  MET51-N,\n",
       "  MET51-CA,\n",
       "  MET51-C,\n",
       "  MET51-O,\n",
       "  MET51-CB,\n",
       "  MET51-CG,\n",
       "  MET51-SD,\n",
       "  MET51-CE,\n",
       "  THR52-N,\n",
       "  THR52-CA,\n",
       "  THR52-C,\n",
       "  THR52-O,\n",
       "  THR52-CB,\n",
       "  THR52-OG1,\n",
       "  THR52-CG2,\n",
       "  LYS53-N,\n",
       "  LYS53-CA,\n",
       "  LYS53-C,\n",
       "  LYS53-O,\n",
       "  LYS53-CB,\n",
       "  LYS53-CG,\n",
       "  LYS53-CD,\n",
       "  LYS53-CE,\n",
       "  LYS53-NZ,\n",
       "  ALA54-N,\n",
       "  ALA54-CA,\n",
       "  ALA54-C,\n",
       "  ALA54-O,\n",
       "  ALA54-CB,\n",
       "  ARG55-N,\n",
       "  ARG55-CA,\n",
       "  ARG55-C,\n",
       "  ARG55-O,\n",
       "  ARG55-CB,\n",
       "  ARG55-CG,\n",
       "  ARG55-CD,\n",
       "  ARG55-NE,\n",
       "  ARG55-CZ,\n",
       "  ARG55-NH1,\n",
       "  ARG55-NH2,\n",
       "  LEU56-N,\n",
       "  LEU56-CA,\n",
       "  LEU56-C,\n",
       "  LEU56-O,\n",
       "  LEU56-CB,\n",
       "  LEU56-CG,\n",
       "  LEU56-CD1,\n",
       "  LEU56-CD2,\n",
       "  THR57-N,\n",
       "  THR57-CA,\n",
       "  THR57-C,\n",
       "  THR57-O,\n",
       "  THR57-CB,\n",
       "  THR57-OG1,\n",
       "  THR57-CG2,\n",
       "  ASN58-N,\n",
       "  ASN58-CA,\n",
       "  ASN58-C,\n",
       "  ASN58-O,\n",
       "  ASN58-CB,\n",
       "  ASN58-CG,\n",
       "  ASN58-OD1,\n",
       "  ASN58-ND2,\n",
       "  PRO59-N,\n",
       "  PRO59-CA,\n",
       "  PRO59-C,\n",
       "  PRO59-O,\n",
       "  PRO59-CB,\n",
       "  PRO59-CG,\n",
       "  PRO59-CD,\n",
       "  LYS60-N,\n",
       "  LYS60-CA,\n",
       "  LYS60-C,\n",
       "  LYS60-O,\n",
       "  LYS60-CB,\n",
       "  LYS60-CG,\n",
       "  LYS60-CD,\n",
       "  LYS60-CE,\n",
       "  LYS60-NZ,\n",
       "  PHE61-N,\n",
       "  PHE61-CA,\n",
       "  PHE61-C,\n",
       "  PHE61-O,\n",
       "  PHE61-CB,\n",
       "  PHE61-CG,\n",
       "  PHE61-CD1,\n",
       "  PHE61-CD2,\n",
       "  PHE61-CE1,\n",
       "  PHE61-CE2,\n",
       "  PHE61-CZ,\n",
       "  GLN62-N,\n",
       "  GLN62-CA,\n",
       "  GLN62-C,\n",
       "  GLN62-O,\n",
       "  GLN62-CB,\n",
       "  GLN62-CG,\n",
       "  GLN62-CD,\n",
       "  GLN62-OE1,\n",
       "  GLN62-NE2,\n",
       "  ILE63-N,\n",
       "  ILE63-CA,\n",
       "  ILE63-C,\n",
       "  ILE63-O,\n",
       "  ILE63-CB,\n",
       "  ILE63-CG1,\n",
       "  ILE63-CG2,\n",
       "  ILE63-CD1,\n",
       "  ALA64-N,\n",
       "  ALA64-CA,\n",
       "  ALA64-C,\n",
       "  ALA64-O,\n",
       "  ALA64-CB,\n",
       "  ALA65-N,\n",
       "  ALA65-CA,\n",
       "  ALA65-C,\n",
       "  ALA65-O,\n",
       "  ALA65-CB,\n",
       "  GLN66-N,\n",
       "  GLN66-CA,\n",
       "  GLN66-C,\n",
       "  GLN66-O,\n",
       "  GLN66-CB,\n",
       "  GLN66-CG,\n",
       "  GLN66-CD,\n",
       "  GLN66-OE1,\n",
       "  GLN66-NE2,\n",
       "  ASN67-N,\n",
       "  ASN67-CA,\n",
       "  ASN67-C,\n",
       "  ASN67-O,\n",
       "  ASN67-CB,\n",
       "  ASN67-CG,\n",
       "  ASN67-OD1,\n",
       "  ASN67-ND2,\n",
       "  ALA68-N,\n",
       "  ALA68-CA,\n",
       "  ALA68-C,\n",
       "  ALA68-O,\n",
       "  ALA68-CB,\n",
       "  ILE69-N,\n",
       "  ILE69-CA,\n",
       "  ILE69-C,\n",
       "  ILE69-O,\n",
       "  ILE69-CB,\n",
       "  ILE69-CG1,\n",
       "  ILE69-CG2,\n",
       "  ILE69-CD1,\n",
       "  THR70-N,\n",
       "  THR70-CA,\n",
       "  THR70-C,\n",
       "  THR70-O,\n",
       "  THR70-CB,\n",
       "  THR70-OG1,\n",
       "  THR70-CG2,\n",
       "  ARG71-N,\n",
       "  ARG71-CA,\n",
       "  ARG71-C,\n",
       "  ARG71-O,\n",
       "  ARG71-CB,\n",
       "  ARG71-CG,\n",
       "  ARG71-CD,\n",
       "  ARG71-NE,\n",
       "  ARG71-CZ,\n",
       "  ARG71-NH1,\n",
       "  ARG71-NH2,\n",
       "  SER72-N,\n",
       "  SER72-CA,\n",
       "  SER72-C,\n",
       "  SER72-O,\n",
       "  SER72-CB,\n",
       "  SER72-OG,\n",
       "  GLY73-N,\n",
       "  GLY73-CA,\n",
       "  GLY73-C,\n",
       "  GLY73-O,\n",
       "  ALA74-N,\n",
       "  ALA74-CA,\n",
       "  ALA74-C,\n",
       "  ALA74-O,\n",
       "  ALA74-CB,\n",
       "  PHE75-N,\n",
       "  PHE75-CA,\n",
       "  PHE75-C,\n",
       "  PHE75-O,\n",
       "  PHE75-CB,\n",
       "  PHE75-CG,\n",
       "  PHE75-CD1,\n",
       "  PHE75-CD2,\n",
       "  PHE75-CE1,\n",
       "  PHE75-CE2,\n",
       "  PHE75-CZ,\n",
       "  THR76-N,\n",
       "  THR76-CA,\n",
       "  THR76-C,\n",
       "  THR76-O,\n",
       "  THR76-CB,\n",
       "  THR76-OG1,\n",
       "  THR76-CG2,\n",
       "  GLY77-N,\n",
       "  GLY77-CA,\n",
       "  GLY77-C,\n",
       "  GLY77-O,\n",
       "  GLU78-N,\n",
       "  GLU78-CA,\n",
       "  GLU78-C,\n",
       "  GLU78-O,\n",
       "  GLU78-CB,\n",
       "  GLU78-CG,\n",
       "  GLU78-CD,\n",
       "  GLU78-OE1,\n",
       "  GLU78-OE2,\n",
       "  VAL79-N,\n",
       "  VAL79-CA,\n",
       "  VAL79-C,\n",
       "  VAL79-O,\n",
       "  VAL79-CB,\n",
       "  VAL79-CG1,\n",
       "  VAL79-CG2,\n",
       "  SER80-N,\n",
       "  SER80-CA,\n",
       "  SER80-C,\n",
       "  SER80-O,\n",
       "  SER80-CB,\n",
       "  SER80-OG,\n",
       "  LEU81-N,\n",
       "  LEU81-CA,\n",
       "  LEU81-C,\n",
       "  LEU81-O,\n",
       "  LEU81-CB,\n",
       "  LEU81-CG,\n",
       "  LEU81-CD1,\n",
       "  LEU81-CD2,\n",
       "  GLN82-N,\n",
       "  GLN82-CA,\n",
       "  GLN82-C,\n",
       "  GLN82-O,\n",
       "  GLN82-CB,\n",
       "  GLN82-CG,\n",
       "  GLN82-CD,\n",
       "  GLN82-OE1,\n",
       "  GLN82-NE2,\n",
       "  ILE83-N,\n",
       "  ILE83-CA,\n",
       "  ILE83-C,\n",
       "  ILE83-O,\n",
       "  ILE83-CB,\n",
       "  ILE83-CG1,\n",
       "  ILE83-CG2,\n",
       "  ILE83-CD1,\n",
       "  LEU84-N,\n",
       "  LEU84-CA,\n",
       "  LEU84-C,\n",
       "  LEU84-O,\n",
       "  LEU84-CB,\n",
       "  LEU84-CG,\n",
       "  LEU84-CD1,\n",
       "  LEU84-CD2,\n",
       "  LYS85-N,\n",
       "  LYS85-CA,\n",
       "  LYS85-C,\n",
       "  LYS85-O,\n",
       "  LYS85-CB,\n",
       "  LYS85-CG,\n",
       "  LYS85-CD,\n",
       "  LYS85-CE,\n",
       "  LYS85-NZ,\n",
       "  ASP86-N,\n",
       "  ASP86-CA,\n",
       "  ASP86-C,\n",
       "  ASP86-O,\n",
       "  ASP86-CB,\n",
       "  ASP86-CG,\n",
       "  ASP86-OD1,\n",
       "  ASP86-OD2,\n",
       "  TYR87-N,\n",
       "  TYR87-CA,\n",
       "  TYR87-C,\n",
       "  TYR87-O,\n",
       "  TYR87-CB,\n",
       "  TYR87-CG,\n",
       "  TYR87-CD1,\n",
       "  TYR87-CD2,\n",
       "  TYR87-CE1,\n",
       "  TYR87-CE2,\n",
       "  TYR87-CZ,\n",
       "  TYR87-OH,\n",
       "  GLY88-N,\n",
       "  GLY88-CA,\n",
       "  GLY88-C,\n",
       "  GLY88-O,\n",
       "  ILE89-N,\n",
       "  ILE89-CA,\n",
       "  ILE89-C,\n",
       "  ILE89-O,\n",
       "  ILE89-CB,\n",
       "  ILE89-CG1,\n",
       "  ILE89-CG2,\n",
       "  ILE89-CD1,\n",
       "  SER90-N,\n",
       "  SER90-CA,\n",
       "  SER90-C,\n",
       "  SER90-O,\n",
       "  SER90-CB,\n",
       "  SER90-OG,\n",
       "  TRP91-N,\n",
       "  TRP91-CA,\n",
       "  TRP91-C,\n",
       "  TRP91-O,\n",
       "  TRP91-CB,\n",
       "  TRP91-CG,\n",
       "  TRP91-CD1,\n",
       "  TRP91-CD2,\n",
       "  TRP91-NE1,\n",
       "  TRP91-CE2,\n",
       "  TRP91-CE3,\n",
       "  TRP91-CZ2,\n",
       "  TRP91-CZ3,\n",
       "  TRP91-CH2,\n",
       "  VAL92-N,\n",
       "  VAL92-CA,\n",
       "  VAL92-C,\n",
       "  VAL92-O,\n",
       "  VAL92-CB,\n",
       "  VAL92-CG1,\n",
       "  VAL92-CG2,\n",
       "  VAL93-N,\n",
       "  VAL93-CA,\n",
       "  VAL93-C,\n",
       "  VAL93-O,\n",
       "  VAL93-CB,\n",
       "  VAL93-CG1,\n",
       "  VAL93-CG2,\n",
       "  LEU94-N,\n",
       "  LEU94-CA,\n",
       "  LEU94-C,\n",
       "  LEU94-O,\n",
       "  LEU94-CB,\n",
       "  LEU94-CG,\n",
       "  LEU94-CD1,\n",
       "  LEU94-CD2,\n",
       "  GLY95-N,\n",
       "  GLY95-CA,\n",
       "  GLY95-C,\n",
       "  GLY95-O,\n",
       "  HIS96-N,\n",
       "  HIS96-CA,\n",
       "  HIS96-C,\n",
       "  HIS96-O,\n",
       "  HIS96-CB,\n",
       "  HIS96-CG,\n",
       "  HIS96-ND1,\n",
       "  HIS96-CD2,\n",
       "  HIS96-CE1,\n",
       "  HIS96-NE2,\n",
       "  SER97-N,\n",
       "  SER97-CA,\n",
       "  SER97-C,\n",
       "  SER97-O,\n",
       "  SER97-CB,\n",
       "  SER97-OG,\n",
       "  GLU98-N,\n",
       "  GLU98-CA,\n",
       "  GLU98-C,\n",
       "  GLU98-O,\n",
       "  GLU98-CB,\n",
       "  GLU98-CG,\n",
       "  GLU98-CD,\n",
       "  GLU98-OE1,\n",
       "  GLU98-OE2,\n",
       "  ARG99-N,\n",
       "  ARG99-CA,\n",
       "  ARG99-C,\n",
       "  ARG99-O,\n",
       "  ARG99-CB,\n",
       "  ARG99-CG,\n",
       "  ARG99-CD,\n",
       "  ARG99-NE,\n",
       "  ARG99-CZ,\n",
       "  ARG99-NH1,\n",
       "  ARG99-NH2,\n",
       "  ARG100-N,\n",
       "  ARG100-CA,\n",
       "  ARG100-C,\n",
       "  ARG100-O,\n",
       "  ARG100-CB,\n",
       "  ARG100-CG,\n",
       "  ARG100-CD,\n",
       "  ARG100-NE,\n",
       "  ARG100-CZ,\n",
       "  ARG100-NH1,\n",
       "  ARG100-NH2,\n",
       "  LEU101-N,\n",
       "  LEU101-CA,\n",
       "  LEU101-C,\n",
       "  LEU101-O,\n",
       "  LEU101-CB,\n",
       "  LEU101-CG,\n",
       "  LEU101-CD1,\n",
       "  LEU101-CD2,\n",
       "  TYR102-N,\n",
       "  TYR102-CA,\n",
       "  TYR102-C,\n",
       "  TYR102-O,\n",
       "  TYR102-CB,\n",
       "  TYR102-CG,\n",
       "  TYR102-CD1,\n",
       "  TYR102-CD2,\n",
       "  TYR102-CE1,\n",
       "  TYR102-CE2,\n",
       "  TYR102-CZ,\n",
       "  TYR102-OH,\n",
       "  TYR103-N,\n",
       "  TYR103-CA,\n",
       "  TYR103-C,\n",
       "  TYR103-O,\n",
       "  TYR103-CB,\n",
       "  TYR103-CG,\n",
       "  TYR103-CD1,\n",
       "  TYR103-CD2,\n",
       "  TYR103-CE1,\n",
       "  TYR103-CE2,\n",
       "  TYR103-CZ,\n",
       "  TYR103-OH,\n",
       "  GLY104-N,\n",
       "  GLY104-CA,\n",
       "  GLY104-C,\n",
       "  GLY104-O,\n",
       "  GLU105-N,\n",
       "  GLU105-CA,\n",
       "  GLU105-C,\n",
       "  GLU105-O,\n",
       "  GLU105-CB,\n",
       "  GLU105-CG,\n",
       "  GLU105-CD,\n",
       "  GLU105-OE1,\n",
       "  GLU105-OE2,\n",
       "  THR106-N,\n",
       "  THR106-CA,\n",
       "  THR106-C,\n",
       "  THR106-O,\n",
       "  THR106-CB,\n",
       "  THR106-OG1,\n",
       "  THR106-CG2,\n",
       "  ASN107-N,\n",
       "  ASN107-CA,\n",
       "  ASN107-C,\n",
       "  ASN107-O,\n",
       "  ASN107-CB,\n",
       "  ASN107-CG,\n",
       "  ASN107-OD1,\n",
       "  ASN107-ND2,\n",
       "  GLU108-N,\n",
       "  GLU108-CA,\n",
       "  GLU108-C,\n",
       "  GLU108-O,\n",
       "  GLU108-CB,\n",
       "  GLU108-CG,\n",
       "  GLU108-CD,\n",
       "  GLU108-OE1,\n",
       "  GLU108-OE2,\n",
       "  ILE109-N,\n",
       "  ILE109-CA,\n",
       "  ILE109-C,\n",
       "  ILE109-O,\n",
       "  ILE109-CB,\n",
       "  ILE109-CG1,\n",
       "  ILE109-CG2,\n",
       "  ILE109-CD1,\n",
       "  VAL110-N,\n",
       "  VAL110-CA,\n",
       "  VAL110-C,\n",
       "  VAL110-O,\n",
       "  VAL110-CB,\n",
       "  VAL110-CG1,\n",
       "  VAL110-CG2,\n",
       "  ALA111-N,\n",
       "  ALA111-CA,\n",
       "  ALA111-C,\n",
       "  ALA111-O,\n",
       "  ALA111-CB,\n",
       "  GLU112-N,\n",
       "  GLU112-CA,\n",
       "  GLU112-C,\n",
       "  GLU112-O,\n",
       "  GLU112-CB,\n",
       "  GLU112-CG,\n",
       "  GLU112-CD,\n",
       "  GLU112-OE1,\n",
       "  GLU112-OE2,\n",
       "  LYS113-N,\n",
       "  LYS113-CA,\n",
       "  LYS113-C,\n",
       "  LYS113-O,\n",
       "  LYS113-CB,\n",
       "  LYS113-CG,\n",
       "  LYS113-CD,\n",
       "  LYS113-CE,\n",
       "  LYS113-NZ,\n",
       "  VAL114-N,\n",
       "  VAL114-CA,\n",
       "  VAL114-C,\n",
       "  VAL114-O,\n",
       "  VAL114-CB,\n",
       "  VAL114-CG1,\n",
       "  VAL114-CG2,\n",
       "  ALA115-N,\n",
       "  ALA115-CA,\n",
       "  ALA115-C,\n",
       "  ALA115-O,\n",
       "  ALA115-CB,\n",
       "  GLN116-N,\n",
       "  GLN116-CA,\n",
       "  GLN116-C,\n",
       "  GLN116-O,\n",
       "  GLN116-CB,\n",
       "  GLN116-CG,\n",
       "  GLN116-CD,\n",
       "  GLN116-OE1,\n",
       "  GLN116-NE2,\n",
       "  ALA117-N,\n",
       "  ALA117-CA,\n",
       "  ALA117-C,\n",
       "  ALA117-O,\n",
       "  ALA117-CB,\n",
       "  CYS118-N,\n",
       "  CYS118-CA,\n",
       "  CYS118-C,\n",
       "  CYS118-O,\n",
       "  CYS118-CB,\n",
       "  CYS118-SG,\n",
       "  ALA119-N,\n",
       "  ALA119-CA,\n",
       "  ALA119-C,\n",
       "  ALA119-O,\n",
       "  ALA119-CB,\n",
       "  ALA120-N,\n",
       "  ALA120-CA,\n",
       "  ALA120-C,\n",
       "  ALA120-O,\n",
       "  ALA120-CB,\n",
       "  GLY121-N,\n",
       "  GLY121-CA,\n",
       "  GLY121-C,\n",
       "  GLY121-O,\n",
       "  PHE122-N,\n",
       "  PHE122-CA,\n",
       "  PHE122-C,\n",
       "  PHE122-O,\n",
       "  PHE122-CB,\n",
       "  PHE122-CG,\n",
       "  PHE122-CD1,\n",
       "  PHE122-CD2,\n",
       "  PHE122-CE1,\n",
       "  PHE122-CE2,\n",
       "  PHE122-CZ,\n",
       "  HIS123-N,\n",
       "  HIS123-CA,\n",
       "  HIS123-C,\n",
       "  HIS123-O,\n",
       "  HIS123-CB,\n",
       "  HIS123-CG,\n",
       "  HIS123-ND1,\n",
       "  HIS123-CD2,\n",
       "  HIS123-CE1,\n",
       "  HIS123-NE2,\n",
       "  VAL124-N,\n",
       "  VAL124-CA,\n",
       "  VAL124-C,\n",
       "  VAL124-O,\n",
       "  VAL124-CB,\n",
       "  VAL124-CG1,\n",
       "  VAL124-CG2,\n",
       "  ILE125-N,\n",
       "  ILE125-CA,\n",
       "  ILE125-C,\n",
       "  ILE125-O,\n",
       "  ILE125-CB,\n",
       "  ILE125-CG1,\n",
       "  ILE125-CG2,\n",
       "  ILE125-CD1,\n",
       "  VAL126-N,\n",
       "  VAL126-CA,\n",
       "  VAL126-C,\n",
       "  VAL126-O,\n",
       "  VAL126-CB,\n",
       "  VAL126-CG1,\n",
       "  VAL126-CG2,\n",
       "  CYS127-N,\n",
       "  CYS127-CA,\n",
       "  CYS127-C,\n",
       "  CYS127-O,\n",
       "  CYS127-CB,\n",
       "  CYS127-SG,\n",
       "  VAL128-N,\n",
       "  VAL128-CA,\n",
       "  VAL128-C,\n",
       "  VAL128-O,\n",
       "  VAL128-CB,\n",
       "  VAL128-CG1,\n",
       "  VAL128-CG2,\n",
       "  GLY129-N,\n",
       "  GLY129-CA,\n",
       "  GLY129-C,\n",
       "  GLY129-O,\n",
       "  GLU130-N,\n",
       "  GLU130-CA,\n",
       "  GLU130-C,\n",
       "  GLU130-O,\n",
       "  GLU130-CB,\n",
       "  GLU130-CG,\n",
       "  GLU130-CD,\n",
       "  GLU130-OE1,\n",
       "  GLU130-OE2,\n",
       "  THR131-N,\n",
       "  THR131-CA,\n",
       "  THR131-C,\n",
       "  THR131-O,\n",
       "  THR131-CB,\n",
       "  THR131-OG1,\n",
       "  THR131-CG2,\n",
       "  ASN132-N,\n",
       "  ASN132-CA,\n",
       "  ASN132-C,\n",
       "  ASN132-O,\n",
       "  ASN132-CB,\n",
       "  ASN132-CG,\n",
       "  ASN132-OD1,\n",
       "  ASN132-ND2,\n",
       "  GLU133-N,\n",
       "  GLU133-CA,\n",
       "  GLU133-C,\n",
       "  GLU133-O,\n",
       "  GLU133-CB,\n",
       "  ...},\n",
       " {ALA2-N,\n",
       "  ALA2-CA,\n",
       "  ALA2-C,\n",
       "  ALA2-O,\n",
       "  ALA2-CB,\n",
       "  SER3-N,\n",
       "  SER3-CA,\n",
       "  SER3-C,\n",
       "  SER3-O,\n",
       "  SER3-CB,\n",
       "  SER3-OG,\n",
       "  LYS4-N,\n",
       "  LYS4-CA,\n",
       "  LYS4-C,\n",
       "  LYS4-O,\n",
       "  LYS4-CB,\n",
       "  LYS4-CG,\n",
       "  LYS4-CD,\n",
       "  LYS4-CE,\n",
       "  LYS4-NZ,\n",
       "  PRO5-N,\n",
       "  PRO5-CA,\n",
       "  PRO5-C,\n",
       "  PRO5-O,\n",
       "  PRO5-CB,\n",
       "  PRO5-CG,\n",
       "  PRO5-CD,\n",
       "  GLN6-N,\n",
       "  GLN6-CA,\n",
       "  GLN6-C,\n",
       "  GLN6-O,\n",
       "  GLN6-CB,\n",
       "  GLN6-CG,\n",
       "  GLN6-CD,\n",
       "  GLN6-OE1,\n",
       "  GLN6-NE2,\n",
       "  PRO7-N,\n",
       "  PRO7-CA,\n",
       "  PRO7-C,\n",
       "  PRO7-O,\n",
       "  PRO7-CB,\n",
       "  PRO7-CG,\n",
       "  PRO7-CD,\n",
       "  ILE8-N,\n",
       "  ILE8-CA,\n",
       "  ILE8-C,\n",
       "  ILE8-O,\n",
       "  ILE8-CB,\n",
       "  ILE8-CG1,\n",
       "  ILE8-CG2,\n",
       "  ILE8-CD1,\n",
       "  ALA9-N,\n",
       "  ALA9-CA,\n",
       "  ALA9-C,\n",
       "  ALA9-O,\n",
       "  ALA9-CB,\n",
       "  ALA10-N,\n",
       "  ALA10-CA,\n",
       "  ALA10-C,\n",
       "  ALA10-O,\n",
       "  ALA10-CB,\n",
       "  ALA11-N,\n",
       "  ALA11-CA,\n",
       "  ALA11-C,\n",
       "  ALA11-O,\n",
       "  ALA11-CB,\n",
       "  ASN12-N,\n",
       "  ASN12-CA,\n",
       "  ASN12-C,\n",
       "  ASN12-O,\n",
       "  ASN12-CB,\n",
       "  ASN12-CG,\n",
       "  ASN12-OD1,\n",
       "  ASN12-ND2,\n",
       "  TRP13-N,\n",
       "  TRP13-CA,\n",
       "  TRP13-C,\n",
       "  TRP13-O,\n",
       "  TRP13-CB,\n",
       "  TRP13-CG,\n",
       "  TRP13-CD1,\n",
       "  TRP13-CD2,\n",
       "  TRP13-NE1,\n",
       "  TRP13-CE2,\n",
       "  TRP13-CE3,\n",
       "  TRP13-CZ2,\n",
       "  TRP13-CZ3,\n",
       "  TRP13-CH2,\n",
       "  LYS14-N,\n",
       "  LYS14-CA,\n",
       "  LYS14-C,\n",
       "  LYS14-O,\n",
       "  LYS14-CB,\n",
       "  LYS14-CG,\n",
       "  LYS14-CD,\n",
       "  LYS14-CE,\n",
       "  LYS14-NZ,\n",
       "  CYS15-N,\n",
       "  CYS15-CA,\n",
       "  CYS15-C,\n",
       "  CYS15-O,\n",
       "  CYS15-CB,\n",
       "  CYS15-SG,\n",
       "  ASN16-N,\n",
       "  ASN16-CA,\n",
       "  ASN16-C,\n",
       "  ASN16-O,\n",
       "  ASN16-CB,\n",
       "  ASN16-CG,\n",
       "  ASN16-OD1,\n",
       "  ASN16-ND2,\n",
       "  GLY17-N,\n",
       "  GLY17-CA,\n",
       "  GLY17-C,\n",
       "  GLY17-O,\n",
       "  SER18-N,\n",
       "  SER18-CA,\n",
       "  SER18-C,\n",
       "  SER18-O,\n",
       "  SER18-CB,\n",
       "  SER18-OG,\n",
       "  GLU19-N,\n",
       "  GLU19-CA,\n",
       "  GLU19-C,\n",
       "  GLU19-O,\n",
       "  GLU19-CB,\n",
       "  GLU19-CG,\n",
       "  GLU19-CD,\n",
       "  GLU19-OE1,\n",
       "  GLU19-OE2,\n",
       "  SER20-N,\n",
       "  SER20-CA,\n",
       "  SER20-C,\n",
       "  SER20-O,\n",
       "  SER20-CB,\n",
       "  SER20-OG,\n",
       "  LEU21-N,\n",
       "  LEU21-CA,\n",
       "  LEU21-C,\n",
       "  LEU21-O,\n",
       "  LEU21-CB,\n",
       "  LEU21-CG,\n",
       "  LEU21-CD1,\n",
       "  LEU21-CD2,\n",
       "  LEU22-N,\n",
       "  LEU22-CA,\n",
       "  LEU22-C,\n",
       "  LEU22-O,\n",
       "  LEU22-CB,\n",
       "  LEU22-CG,\n",
       "  LEU22-CD1,\n",
       "  LEU22-CD2,\n",
       "  VAL23-N,\n",
       "  VAL23-CA,\n",
       "  VAL23-C,\n",
       "  VAL23-O,\n",
       "  VAL23-CB,\n",
       "  VAL23-CG1,\n",
       "  VAL23-CG2,\n",
       "  PRO24-N,\n",
       "  PRO24-CA,\n",
       "  PRO24-C,\n",
       "  PRO24-O,\n",
       "  PRO24-CB,\n",
       "  PRO24-CG,\n",
       "  PRO24-CD,\n",
       "  LEU25-N,\n",
       "  LEU25-CA,\n",
       "  LEU25-C,\n",
       "  LEU25-O,\n",
       "  LEU25-CB,\n",
       "  LEU25-CG,\n",
       "  LEU25-CD1,\n",
       "  LEU25-CD2,\n",
       "  ILE26-N,\n",
       "  ILE26-CA,\n",
       "  ILE26-C,\n",
       "  ILE26-O,\n",
       "  ILE26-CB,\n",
       "  ILE26-CG1,\n",
       "  ILE26-CG2,\n",
       "  ILE26-CD1,\n",
       "  GLU27-N,\n",
       "  GLU27-CA,\n",
       "  GLU27-C,\n",
       "  GLU27-O,\n",
       "  GLU27-CB,\n",
       "  GLU27-CG,\n",
       "  GLU27-CD,\n",
       "  GLU27-OE1,\n",
       "  GLU27-OE2,\n",
       "  THR28-N,\n",
       "  THR28-CA,\n",
       "  THR28-C,\n",
       "  THR28-O,\n",
       "  THR28-CB,\n",
       "  THR28-OG1,\n",
       "  THR28-CG2,\n",
       "  LEU29-N,\n",
       "  LEU29-CA,\n",
       "  LEU29-C,\n",
       "  LEU29-O,\n",
       "  LEU29-CB,\n",
       "  LEU29-CG,\n",
       "  LEU29-CD1,\n",
       "  LEU29-CD2,\n",
       "  ASN30-N,\n",
       "  ASN30-CA,\n",
       "  ASN30-C,\n",
       "  ASN30-O,\n",
       "  ASN30-CB,\n",
       "  ASN30-CG,\n",
       "  ASN30-OD1,\n",
       "  ASN30-ND2,\n",
       "  ALA31-N,\n",
       "  ALA31-CA,\n",
       "  ALA31-C,\n",
       "  ALA31-O,\n",
       "  ALA31-CB,\n",
       "  ALA32-N,\n",
       "  ALA32-CA,\n",
       "  ALA32-C,\n",
       "  ALA32-O,\n",
       "  ALA32-CB,\n",
       "  THR33-N,\n",
       "  THR33-CA,\n",
       "  THR33-C,\n",
       "  THR33-O,\n",
       "  THR33-CB,\n",
       "  THR33-OG1,\n",
       "  THR33-CG2,\n",
       "  PHE34-N,\n",
       "  PHE34-CA,\n",
       "  PHE34-C,\n",
       "  PHE34-O,\n",
       "  PHE34-CB,\n",
       "  PHE34-CG,\n",
       "  PHE34-CD1,\n",
       "  PHE34-CD2,\n",
       "  PHE34-CE1,\n",
       "  PHE34-CE2,\n",
       "  PHE34-CZ,\n",
       "  ASP35-N,\n",
       "  ASP35-CA,\n",
       "  ASP35-C,\n",
       "  ASP35-O,\n",
       "  ASP35-CB,\n",
       "  ASP35-CG,\n",
       "  ASP35-OD1,\n",
       "  ASP35-OD2,\n",
       "  HIS36-N,\n",
       "  HIS36-CA,\n",
       "  HIS36-C,\n",
       "  HIS36-O,\n",
       "  HIS36-CB,\n",
       "  HIS36-CG,\n",
       "  HIS36-ND1,\n",
       "  HIS36-CD2,\n",
       "  HIS36-CE1,\n",
       "  HIS36-NE2,\n",
       "  ASP37-N,\n",
       "  ASP37-CA,\n",
       "  ASP37-C,\n",
       "  ASP37-O,\n",
       "  ASP37-CB,\n",
       "  ASP37-CG,\n",
       "  ASP37-OD1,\n",
       "  ASP37-OD2,\n",
       "  VAL38-N,\n",
       "  VAL38-CA,\n",
       "  VAL38-C,\n",
       "  VAL38-O,\n",
       "  VAL38-CB,\n",
       "  VAL38-CG1,\n",
       "  VAL38-CG2,\n",
       "  GLN39-N,\n",
       "  GLN39-CA,\n",
       "  GLN39-C,\n",
       "  GLN39-O,\n",
       "  GLN39-CB,\n",
       "  GLN39-CG,\n",
       "  GLN39-CD,\n",
       "  GLN39-OE1,\n",
       "  GLN39-NE2,\n",
       "  CYS40-N,\n",
       "  CYS40-CA,\n",
       "  CYS40-C,\n",
       "  CYS40-O,\n",
       "  CYS40-CB,\n",
       "  CYS40-SG,\n",
       "  VAL41-N,\n",
       "  VAL41-CA,\n",
       "  VAL41-C,\n",
       "  VAL41-O,\n",
       "  VAL41-CB,\n",
       "  VAL41-CG1,\n",
       "  VAL41-CG2,\n",
       "  VAL42-N,\n",
       "  VAL42-CA,\n",
       "  VAL42-C,\n",
       "  VAL42-O,\n",
       "  VAL42-CB,\n",
       "  VAL42-CG1,\n",
       "  VAL42-CG2,\n",
       "  ALA43-N,\n",
       "  ALA43-CA,\n",
       "  ALA43-C,\n",
       "  ALA43-O,\n",
       "  ALA43-CB,\n",
       "  PRO44-N,\n",
       "  PRO44-CA,\n",
       "  PRO44-C,\n",
       "  PRO44-O,\n",
       "  PRO44-CB,\n",
       "  PRO44-CG,\n",
       "  PRO44-CD,\n",
       "  THR45-N,\n",
       "  THR45-CA,\n",
       "  THR45-C,\n",
       "  THR45-O,\n",
       "  THR45-CB,\n",
       "  THR45-OG1,\n",
       "  THR45-CG2,\n",
       "  PHE46-N,\n",
       "  PHE46-CA,\n",
       "  PHE46-C,\n",
       "  PHE46-O,\n",
       "  PHE46-CB,\n",
       "  PHE46-CG,\n",
       "  PHE46-CD1,\n",
       "  PHE46-CD2,\n",
       "  PHE46-CE1,\n",
       "  PHE46-CE2,\n",
       "  PHE46-CZ,\n",
       "  LEU47-N,\n",
       "  LEU47-CA,\n",
       "  LEU47-C,\n",
       "  LEU47-O,\n",
       "  LEU47-CB,\n",
       "  LEU47-CG,\n",
       "  LEU47-CD1,\n",
       "  LEU47-CD2,\n",
       "  HIS48-N,\n",
       "  HIS48-CA,\n",
       "  HIS48-C,\n",
       "  HIS48-O,\n",
       "  HIS48-CB,\n",
       "  HIS48-CG,\n",
       "  HIS48-ND1,\n",
       "  HIS48-CD2,\n",
       "  HIS48-CE1,\n",
       "  HIS48-NE2,\n",
       "  ILE49-N,\n",
       "  ILE49-CA,\n",
       "  ILE49-C,\n",
       "  ILE49-O,\n",
       "  ILE49-CB,\n",
       "  ILE49-CG1,\n",
       "  ILE49-CG2,\n",
       "  ILE49-CD1,\n",
       "  PRO50-N,\n",
       "  PRO50-CA,\n",
       "  PRO50-C,\n",
       "  PRO50-O,\n",
       "  PRO50-CB,\n",
       "  PRO50-CG,\n",
       "  PRO50-CD,\n",
       "  MET51-N,\n",
       "  MET51-CA,\n",
       "  MET51-C,\n",
       "  MET51-O,\n",
       "  MET51-CB,\n",
       "  MET51-CG,\n",
       "  MET51-SD,\n",
       "  MET51-CE,\n",
       "  THR52-N,\n",
       "  THR52-CA,\n",
       "  THR52-C,\n",
       "  THR52-O,\n",
       "  THR52-CB,\n",
       "  THR52-OG1,\n",
       "  THR52-CG2,\n",
       "  LYS53-N,\n",
       "  LYS53-CA,\n",
       "  LYS53-C,\n",
       "  LYS53-O,\n",
       "  LYS53-CB,\n",
       "  LYS53-CG,\n",
       "  LYS53-CD,\n",
       "  LYS53-CE,\n",
       "  LYS53-NZ,\n",
       "  ALA54-N,\n",
       "  ALA54-CA,\n",
       "  ALA54-C,\n",
       "  ALA54-O,\n",
       "  ALA54-CB,\n",
       "  ARG55-N,\n",
       "  ARG55-CA,\n",
       "  ARG55-C,\n",
       "  ARG55-O,\n",
       "  ARG55-CB,\n",
       "  ARG55-CG,\n",
       "  ARG55-CD,\n",
       "  ARG55-NE,\n",
       "  ARG55-CZ,\n",
       "  ARG55-NH1,\n",
       "  ARG55-NH2,\n",
       "  LEU56-N,\n",
       "  LEU56-CA,\n",
       "  LEU56-C,\n",
       "  LEU56-O,\n",
       "  LEU56-CB,\n",
       "  LEU56-CG,\n",
       "  LEU56-CD1,\n",
       "  LEU56-CD2,\n",
       "  THR57-N,\n",
       "  THR57-CA,\n",
       "  THR57-C,\n",
       "  THR57-O,\n",
       "  THR57-CB,\n",
       "  THR57-OG1,\n",
       "  THR57-CG2,\n",
       "  ASN58-N,\n",
       "  ASN58-CA,\n",
       "  ASN58-C,\n",
       "  ASN58-O,\n",
       "  ASN58-CB,\n",
       "  ASN58-CG,\n",
       "  ASN58-OD1,\n",
       "  ASN58-ND2,\n",
       "  PRO59-N,\n",
       "  PRO59-CA,\n",
       "  PRO59-C,\n",
       "  PRO59-O,\n",
       "  PRO59-CB,\n",
       "  PRO59-CG,\n",
       "  PRO59-CD,\n",
       "  LYS60-N,\n",
       "  LYS60-CA,\n",
       "  LYS60-C,\n",
       "  LYS60-O,\n",
       "  LYS60-CB,\n",
       "  LYS60-CG,\n",
       "  LYS60-CD,\n",
       "  LYS60-CE,\n",
       "  LYS60-NZ,\n",
       "  PHE61-N,\n",
       "  PHE61-CA,\n",
       "  PHE61-C,\n",
       "  PHE61-O,\n",
       "  PHE61-CB,\n",
       "  PHE61-CG,\n",
       "  PHE61-CD1,\n",
       "  PHE61-CD2,\n",
       "  PHE61-CE1,\n",
       "  PHE61-CE2,\n",
       "  PHE61-CZ,\n",
       "  GLN62-N,\n",
       "  GLN62-CA,\n",
       "  GLN62-C,\n",
       "  GLN62-O,\n",
       "  GLN62-CB,\n",
       "  GLN62-CG,\n",
       "  GLN62-CD,\n",
       "  GLN62-OE1,\n",
       "  GLN62-NE2,\n",
       "  ILE63-N,\n",
       "  ILE63-CA,\n",
       "  ILE63-C,\n",
       "  ILE63-O,\n",
       "  ILE63-CB,\n",
       "  ILE63-CG1,\n",
       "  ILE63-CG2,\n",
       "  ILE63-CD1,\n",
       "  ALA64-N,\n",
       "  ALA64-CA,\n",
       "  ALA64-C,\n",
       "  ALA64-O,\n",
       "  ALA64-CB,\n",
       "  ALA65-N,\n",
       "  ALA65-CA,\n",
       "  ALA65-C,\n",
       "  ALA65-O,\n",
       "  ALA65-CB,\n",
       "  GLN66-N,\n",
       "  GLN66-CA,\n",
       "  GLN66-C,\n",
       "  GLN66-O,\n",
       "  GLN66-CB,\n",
       "  GLN66-CG,\n",
       "  GLN66-CD,\n",
       "  GLN66-OE1,\n",
       "  GLN66-NE2,\n",
       "  ASN67-N,\n",
       "  ASN67-CA,\n",
       "  ASN67-C,\n",
       "  ASN67-O,\n",
       "  ASN67-CB,\n",
       "  ASN67-CG,\n",
       "  ASN67-OD1,\n",
       "  ASN67-ND2,\n",
       "  ALA68-N,\n",
       "  ALA68-CA,\n",
       "  ALA68-C,\n",
       "  ALA68-O,\n",
       "  ALA68-CB,\n",
       "  ILE69-N,\n",
       "  ILE69-CA,\n",
       "  ILE69-C,\n",
       "  ILE69-O,\n",
       "  ILE69-CB,\n",
       "  ILE69-CG1,\n",
       "  ILE69-CG2,\n",
       "  ILE69-CD1,\n",
       "  THR70-N,\n",
       "  THR70-CA,\n",
       "  THR70-C,\n",
       "  THR70-O,\n",
       "  THR70-CB,\n",
       "  THR70-OG1,\n",
       "  THR70-CG2,\n",
       "  ARG71-N,\n",
       "  ARG71-CA,\n",
       "  ARG71-C,\n",
       "  ARG71-O,\n",
       "  ARG71-CB,\n",
       "  ARG71-CG,\n",
       "  ARG71-CD,\n",
       "  ARG71-NE,\n",
       "  ARG71-CZ,\n",
       "  ARG71-NH1,\n",
       "  ARG71-NH2,\n",
       "  SER72-N,\n",
       "  SER72-CA,\n",
       "  SER72-C,\n",
       "  SER72-O,\n",
       "  SER72-CB,\n",
       "  SER72-OG,\n",
       "  GLY73-N,\n",
       "  GLY73-CA,\n",
       "  GLY73-C,\n",
       "  GLY73-O,\n",
       "  ALA74-N,\n",
       "  ALA74-CA,\n",
       "  ALA74-C,\n",
       "  ALA74-O,\n",
       "  ALA74-CB,\n",
       "  PHE75-N,\n",
       "  PHE75-CA,\n",
       "  PHE75-C,\n",
       "  PHE75-O,\n",
       "  PHE75-CB,\n",
       "  PHE75-CG,\n",
       "  PHE75-CD1,\n",
       "  PHE75-CD2,\n",
       "  PHE75-CE1,\n",
       "  PHE75-CE2,\n",
       "  PHE75-CZ,\n",
       "  THR76-N,\n",
       "  THR76-CA,\n",
       "  THR76-C,\n",
       "  THR76-O,\n",
       "  THR76-CB,\n",
       "  THR76-OG1,\n",
       "  THR76-CG2,\n",
       "  GLY77-N,\n",
       "  GLY77-CA,\n",
       "  GLY77-C,\n",
       "  GLY77-O,\n",
       "  GLU78-N,\n",
       "  GLU78-CA,\n",
       "  GLU78-C,\n",
       "  GLU78-O,\n",
       "  GLU78-CB,\n",
       "  GLU78-CG,\n",
       "  GLU78-CD,\n",
       "  GLU78-OE1,\n",
       "  GLU78-OE2,\n",
       "  VAL79-N,\n",
       "  VAL79-CA,\n",
       "  VAL79-C,\n",
       "  VAL79-O,\n",
       "  VAL79-CB,\n",
       "  VAL79-CG1,\n",
       "  VAL79-CG2,\n",
       "  SER80-N,\n",
       "  SER80-CA,\n",
       "  SER80-C,\n",
       "  SER80-O,\n",
       "  SER80-CB,\n",
       "  SER80-OG,\n",
       "  LEU81-N,\n",
       "  LEU81-CA,\n",
       "  LEU81-C,\n",
       "  LEU81-O,\n",
       "  LEU81-CB,\n",
       "  LEU81-CG,\n",
       "  LEU81-CD1,\n",
       "  LEU81-CD2,\n",
       "  GLN82-N,\n",
       "  GLN82-CA,\n",
       "  GLN82-C,\n",
       "  GLN82-O,\n",
       "  GLN82-CB,\n",
       "  GLN82-CG,\n",
       "  GLN82-CD,\n",
       "  GLN82-OE1,\n",
       "  GLN82-NE2,\n",
       "  ILE83-N,\n",
       "  ILE83-CA,\n",
       "  ILE83-C,\n",
       "  ILE83-O,\n",
       "  ILE83-CB,\n",
       "  ILE83-CG1,\n",
       "  ILE83-CG2,\n",
       "  ILE83-CD1,\n",
       "  LEU84-N,\n",
       "  LEU84-CA,\n",
       "  LEU84-C,\n",
       "  LEU84-O,\n",
       "  LEU84-CB,\n",
       "  LEU84-CG,\n",
       "  LEU84-CD1,\n",
       "  LEU84-CD2,\n",
       "  LYS85-N,\n",
       "  LYS85-CA,\n",
       "  LYS85-C,\n",
       "  LYS85-O,\n",
       "  LYS85-CB,\n",
       "  LYS85-CG,\n",
       "  LYS85-CD,\n",
       "  LYS85-CE,\n",
       "  LYS85-NZ,\n",
       "  ASP86-N,\n",
       "  ASP86-CA,\n",
       "  ASP86-C,\n",
       "  ASP86-O,\n",
       "  ASP86-CB,\n",
       "  ASP86-CG,\n",
       "  ASP86-OD1,\n",
       "  ASP86-OD2,\n",
       "  TYR87-N,\n",
       "  TYR87-CA,\n",
       "  TYR87-C,\n",
       "  TYR87-O,\n",
       "  TYR87-CB,\n",
       "  TYR87-CG,\n",
       "  TYR87-CD1,\n",
       "  TYR87-CD2,\n",
       "  TYR87-CE1,\n",
       "  TYR87-CE2,\n",
       "  TYR87-CZ,\n",
       "  TYR87-OH,\n",
       "  GLY88-N,\n",
       "  GLY88-CA,\n",
       "  GLY88-C,\n",
       "  GLY88-O,\n",
       "  ILE89-N,\n",
       "  ILE89-CA,\n",
       "  ILE89-C,\n",
       "  ILE89-O,\n",
       "  ILE89-CB,\n",
       "  ILE89-CG1,\n",
       "  ILE89-CG2,\n",
       "  ILE89-CD1,\n",
       "  SER90-N,\n",
       "  SER90-CA,\n",
       "  SER90-C,\n",
       "  SER90-O,\n",
       "  SER90-CB,\n",
       "  SER90-OG,\n",
       "  TRP91-N,\n",
       "  TRP91-CA,\n",
       "  TRP91-C,\n",
       "  TRP91-O,\n",
       "  TRP91-CB,\n",
       "  TRP91-CG,\n",
       "  TRP91-CD1,\n",
       "  TRP91-CD2,\n",
       "  TRP91-NE1,\n",
       "  TRP91-CE2,\n",
       "  TRP91-CE3,\n",
       "  TRP91-CZ2,\n",
       "  TRP91-CZ3,\n",
       "  TRP91-CH2,\n",
       "  VAL92-N,\n",
       "  VAL92-CA,\n",
       "  VAL92-C,\n",
       "  VAL92-O,\n",
       "  VAL92-CB,\n",
       "  VAL92-CG1,\n",
       "  VAL92-CG2,\n",
       "  VAL93-N,\n",
       "  VAL93-CA,\n",
       "  VAL93-C,\n",
       "  VAL93-O,\n",
       "  VAL93-CB,\n",
       "  VAL93-CG1,\n",
       "  VAL93-CG2,\n",
       "  LEU94-N,\n",
       "  LEU94-CA,\n",
       "  LEU94-C,\n",
       "  LEU94-O,\n",
       "  LEU94-CB,\n",
       "  LEU94-CG,\n",
       "  LEU94-CD1,\n",
       "  LEU94-CD2,\n",
       "  GLY95-N,\n",
       "  GLY95-CA,\n",
       "  GLY95-C,\n",
       "  GLY95-O,\n",
       "  HIS96-N,\n",
       "  HIS96-CA,\n",
       "  HIS96-C,\n",
       "  HIS96-O,\n",
       "  HIS96-CB,\n",
       "  HIS96-CG,\n",
       "  HIS96-ND1,\n",
       "  HIS96-CD2,\n",
       "  HIS96-CE1,\n",
       "  HIS96-NE2,\n",
       "  SER97-N,\n",
       "  SER97-CA,\n",
       "  SER97-C,\n",
       "  SER97-O,\n",
       "  SER97-CB,\n",
       "  SER97-OG,\n",
       "  GLU98-N,\n",
       "  GLU98-CA,\n",
       "  GLU98-C,\n",
       "  GLU98-O,\n",
       "  GLU98-CB,\n",
       "  GLU98-CG,\n",
       "  GLU98-CD,\n",
       "  GLU98-OE1,\n",
       "  GLU98-OE2,\n",
       "  ARG99-N,\n",
       "  ARG99-CA,\n",
       "  ARG99-C,\n",
       "  ARG99-O,\n",
       "  ARG99-CB,\n",
       "  ARG99-CG,\n",
       "  ARG99-CD,\n",
       "  ARG99-NE,\n",
       "  ARG99-CZ,\n",
       "  ARG99-NH1,\n",
       "  ARG99-NH2,\n",
       "  ARG100-N,\n",
       "  ARG100-CA,\n",
       "  ARG100-C,\n",
       "  ARG100-O,\n",
       "  ARG100-CB,\n",
       "  ARG100-CG,\n",
       "  ARG100-CD,\n",
       "  ARG100-NE,\n",
       "  ARG100-CZ,\n",
       "  ARG100-NH1,\n",
       "  ARG100-NH2,\n",
       "  LEU101-N,\n",
       "  LEU101-CA,\n",
       "  LEU101-C,\n",
       "  LEU101-O,\n",
       "  LEU101-CB,\n",
       "  LEU101-CG,\n",
       "  LEU101-CD1,\n",
       "  LEU101-CD2,\n",
       "  TYR102-N,\n",
       "  TYR102-CA,\n",
       "  TYR102-C,\n",
       "  TYR102-O,\n",
       "  TYR102-CB,\n",
       "  TYR102-CG,\n",
       "  TYR102-CD1,\n",
       "  TYR102-CD2,\n",
       "  TYR102-CE1,\n",
       "  TYR102-CE2,\n",
       "  TYR102-CZ,\n",
       "  TYR102-OH,\n",
       "  TYR103-N,\n",
       "  TYR103-CA,\n",
       "  TYR103-C,\n",
       "  TYR103-O,\n",
       "  TYR103-CB,\n",
       "  TYR103-CG,\n",
       "  TYR103-CD1,\n",
       "  TYR103-CD2,\n",
       "  TYR103-CE1,\n",
       "  TYR103-CE2,\n",
       "  TYR103-CZ,\n",
       "  TYR103-OH,\n",
       "  GLY104-N,\n",
       "  GLY104-CA,\n",
       "  GLY104-C,\n",
       "  GLY104-O,\n",
       "  GLU105-N,\n",
       "  GLU105-CA,\n",
       "  GLU105-C,\n",
       "  GLU105-O,\n",
       "  GLU105-CB,\n",
       "  GLU105-CG,\n",
       "  GLU105-CD,\n",
       "  GLU105-OE1,\n",
       "  GLU105-OE2,\n",
       "  THR106-N,\n",
       "  THR106-CA,\n",
       "  THR106-C,\n",
       "  THR106-O,\n",
       "  THR106-CB,\n",
       "  THR106-OG1,\n",
       "  THR106-CG2,\n",
       "  ASN107-N,\n",
       "  ASN107-CA,\n",
       "  ASN107-C,\n",
       "  ASN107-O,\n",
       "  ASN107-CB,\n",
       "  ASN107-CG,\n",
       "  ASN107-OD1,\n",
       "  ASN107-ND2,\n",
       "  GLU108-N,\n",
       "  GLU108-CA,\n",
       "  GLU108-C,\n",
       "  GLU108-O,\n",
       "  GLU108-CB,\n",
       "  GLU108-CG,\n",
       "  GLU108-CD,\n",
       "  GLU108-OE1,\n",
       "  GLU108-OE2,\n",
       "  ILE109-N,\n",
       "  ILE109-CA,\n",
       "  ILE109-C,\n",
       "  ILE109-O,\n",
       "  ILE109-CB,\n",
       "  ILE109-CG1,\n",
       "  ILE109-CG2,\n",
       "  ILE109-CD1,\n",
       "  VAL110-N,\n",
       "  VAL110-CA,\n",
       "  VAL110-C,\n",
       "  VAL110-O,\n",
       "  VAL110-CB,\n",
       "  VAL110-CG1,\n",
       "  VAL110-CG2,\n",
       "  ALA111-N,\n",
       "  ALA111-CA,\n",
       "  ALA111-C,\n",
       "  ALA111-O,\n",
       "  ALA111-CB,\n",
       "  GLU112-N,\n",
       "  GLU112-CA,\n",
       "  GLU112-C,\n",
       "  GLU112-O,\n",
       "  GLU112-CB,\n",
       "  GLU112-CG,\n",
       "  GLU112-CD,\n",
       "  GLU112-OE1,\n",
       "  GLU112-OE2,\n",
       "  LYS113-N,\n",
       "  LYS113-CA,\n",
       "  LYS113-C,\n",
       "  LYS113-O,\n",
       "  LYS113-CB,\n",
       "  LYS113-CG,\n",
       "  LYS113-CD,\n",
       "  LYS113-CE,\n",
       "  LYS113-NZ,\n",
       "  VAL114-N,\n",
       "  VAL114-CA,\n",
       "  VAL114-C,\n",
       "  VAL114-O,\n",
       "  VAL114-CB,\n",
       "  VAL114-CG1,\n",
       "  VAL114-CG2,\n",
       "  ALA115-N,\n",
       "  ALA115-CA,\n",
       "  ALA115-C,\n",
       "  ALA115-O,\n",
       "  ALA115-CB,\n",
       "  GLN116-N,\n",
       "  GLN116-CA,\n",
       "  GLN116-C,\n",
       "  GLN116-O,\n",
       "  GLN116-CB,\n",
       "  GLN116-CG,\n",
       "  GLN116-CD,\n",
       "  GLN116-OE1,\n",
       "  GLN116-NE2,\n",
       "  ALA117-N,\n",
       "  ALA117-CA,\n",
       "  ALA117-C,\n",
       "  ALA117-O,\n",
       "  ALA117-CB,\n",
       "  CYS118-N,\n",
       "  CYS118-CA,\n",
       "  CYS118-C,\n",
       "  CYS118-O,\n",
       "  CYS118-CB,\n",
       "  CYS118-SG,\n",
       "  ALA119-N,\n",
       "  ALA119-CA,\n",
       "  ALA119-C,\n",
       "  ALA119-O,\n",
       "  ALA119-CB,\n",
       "  ALA120-N,\n",
       "  ALA120-CA,\n",
       "  ALA120-C,\n",
       "  ALA120-O,\n",
       "  ALA120-CB,\n",
       "  GLY121-N,\n",
       "  GLY121-CA,\n",
       "  GLY121-C,\n",
       "  GLY121-O,\n",
       "  PHE122-N,\n",
       "  PHE122-CA,\n",
       "  PHE122-C,\n",
       "  PHE122-O,\n",
       "  PHE122-CB,\n",
       "  PHE122-CG,\n",
       "  PHE122-CD1,\n",
       "  PHE122-CD2,\n",
       "  PHE122-CE1,\n",
       "  PHE122-CE2,\n",
       "  PHE122-CZ,\n",
       "  HIS123-N,\n",
       "  HIS123-CA,\n",
       "  HIS123-C,\n",
       "  HIS123-O,\n",
       "  HIS123-CB,\n",
       "  HIS123-CG,\n",
       "  HIS123-ND1,\n",
       "  HIS123-CD2,\n",
       "  HIS123-CE1,\n",
       "  HIS123-NE2,\n",
       "  VAL124-N,\n",
       "  VAL124-CA,\n",
       "  VAL124-C,\n",
       "  VAL124-O,\n",
       "  VAL124-CB,\n",
       "  VAL124-CG1,\n",
       "  VAL124-CG2,\n",
       "  ILE125-N,\n",
       "  ILE125-CA,\n",
       "  ILE125-C,\n",
       "  ILE125-O,\n",
       "  ILE125-CB,\n",
       "  ILE125-CG1,\n",
       "  ILE125-CG2,\n",
       "  ILE125-CD1,\n",
       "  VAL126-N,\n",
       "  VAL126-CA,\n",
       "  VAL126-C,\n",
       "  VAL126-O,\n",
       "  VAL126-CB,\n",
       "  VAL126-CG1,\n",
       "  VAL126-CG2,\n",
       "  CYS127-N,\n",
       "  CYS127-CA,\n",
       "  CYS127-C,\n",
       "  CYS127-O,\n",
       "  CYS127-CB,\n",
       "  CYS127-SG,\n",
       "  VAL128-N,\n",
       "  VAL128-CA,\n",
       "  VAL128-C,\n",
       "  VAL128-O,\n",
       "  VAL128-CB,\n",
       "  VAL128-CG1,\n",
       "  VAL128-CG2,\n",
       "  GLY129-N,\n",
       "  GLY129-CA,\n",
       "  GLY129-C,\n",
       "  GLY129-O,\n",
       "  GLU130-N,\n",
       "  GLU130-CA,\n",
       "  GLU130-C,\n",
       "  GLU130-O,\n",
       "  GLU130-CB,\n",
       "  GLU130-CG,\n",
       "  GLU130-CD,\n",
       "  GLU130-OE1,\n",
       "  GLU130-OE2,\n",
       "  THR131-N,\n",
       "  THR131-CA,\n",
       "  THR131-C,\n",
       "  THR131-O,\n",
       "  THR131-CB,\n",
       "  THR131-OG1,\n",
       "  THR131-CG2,\n",
       "  ASN132-N,\n",
       "  ASN132-CA,\n",
       "  ASN132-C,\n",
       "  ASN132-O,\n",
       "  ASN132-CB,\n",
       "  ASN132-CG,\n",
       "  ASN132-OD1,\n",
       "  ASN132-ND2,\n",
       "  GLU133-N,\n",
       "  GLU133-CA,\n",
       "  GLU133-C,\n",
       "  GLU133-O,\n",
       "  GLU133-CB,\n",
       "  ...},\n",
       " {SO4501-O1, SO4501-O2, SO4501-O3, SO4501-O4, SO4501-S},\n",
       " {SO4502-O1, SO4502-O2, SO4502-O3, SO4502-O4, SO4502-S},\n",
       " {SO4503-O1, SO4503-O2, SO4503-O3, SO4503-O4, SO4503-S},\n",
       " {SO4504-O1, SO4504-O2, SO4504-O3, SO4504-O4, SO4504-S},\n",
       " {SO4506-O1, SO4506-O2, SO4506-O3, SO4506-O4, SO4506-S},\n",
       " {SO4505-O1, SO4505-O2, SO4505-O3, SO4505-O4, SO4505-S},\n",
       " {SO4507-O1, SO4507-O2, SO4507-O3, SO4507-O4, SO4507-S},\n",
       " {BTS401-C1,\n",
       "  BTS401-C2,\n",
       "  BTS401-C3A,\n",
       "  BTS401-C4,\n",
       "  BTS401-C5,\n",
       "  BTS401-C6,\n",
       "  BTS401-C7,\n",
       "  BTS401-C7A,\n",
       "  BTS401-C8,\n",
       "  BTS401-C9,\n",
       "  BTS401-N3,\n",
       "  BTS401-O2,\n",
       "  BTS401-O3,\n",
       "  BTS401-O4,\n",
       "  BTS401-S1,\n",
       "  BTS401-S2,\n",
       "  BTS401-S3},\n",
       " {HOH507-O},\n",
       " {HOH508-O},\n",
       " {HOH509-O},\n",
       " {HOH510-O},\n",
       " {HOH511-O},\n",
       " {HOH512-O},\n",
       " {HOH513-O},\n",
       " {HOH514-O},\n",
       " {HOH515-O},\n",
       " {HOH516-O},\n",
       " {HOH517-O},\n",
       " {HOH518-O},\n",
       " {HOH519-O},\n",
       " {HOH520-O},\n",
       " {HOH521-O},\n",
       " {HOH522-O},\n",
       " {HOH523-O},\n",
       " {HOH524-O},\n",
       " {HOH525-O},\n",
       " {HOH526-O},\n",
       " {HOH527-O},\n",
       " {HOH528-O},\n",
       " {HOH529-O},\n",
       " {HOH530-O},\n",
       " {HOH531-O},\n",
       " {HOH532-O},\n",
       " {HOH533-O},\n",
       " {HOH534-O},\n",
       " {HOH535-O},\n",
       " {HOH536-O},\n",
       " {HOH537-O},\n",
       " {HOH538-O},\n",
       " {HOH539-O},\n",
       " {HOH540-O},\n",
       " {HOH541-O},\n",
       " {HOH542-O},\n",
       " {HOH543-O},\n",
       " {HOH544-O},\n",
       " {HOH545-O},\n",
       " {HOH546-O},\n",
       " {HOH547-O},\n",
       " {HOH548-O},\n",
       " {HOH549-O},\n",
       " {HOH550-O},\n",
       " {HOH551-O},\n",
       " {HOH552-O},\n",
       " {HOH553-O},\n",
       " {HOH554-O},\n",
       " {HOH555-O},\n",
       " {HOH556-O},\n",
       " {HOH557-O},\n",
       " {HOH558-O},\n",
       " {HOH559-O},\n",
       " {HOH560-O},\n",
       " {HOH561-O},\n",
       " {HOH562-O},\n",
       " {HOH563-O},\n",
       " {HOH564-O},\n",
       " {HOH565-O},\n",
       " {HOH566-O},\n",
       " {HOH567-O},\n",
       " {HOH568-O},\n",
       " {HOH569-O},\n",
       " {HOH570-O},\n",
       " {HOH571-O},\n",
       " {HOH572-O},\n",
       " {HOH573-O},\n",
       " {HOH574-O},\n",
       " {HOH575-O},\n",
       " {HOH576-O},\n",
       " {HOH577-O},\n",
       " {HOH578-O},\n",
       " {HOH579-O},\n",
       " {HOH580-O},\n",
       " {HOH581-O},\n",
       " {HOH582-O},\n",
       " {HOH583-O},\n",
       " {HOH584-O},\n",
       " {HOH585-O},\n",
       " {HOH586-O},\n",
       " {HOH587-O},\n",
       " {HOH588-O},\n",
       " {HOH589-O},\n",
       " {HOH590-O},\n",
       " {HOH591-O},\n",
       " {HOH592-O},\n",
       " {HOH593-O},\n",
       " {HOH594-O},\n",
       " {HOH595-O},\n",
       " {HOH596-O},\n",
       " {HOH597-O},\n",
       " {HOH598-O},\n",
       " {HOH599-O},\n",
       " {HOH600-O},\n",
       " {HOH601-O},\n",
       " {HOH602-O},\n",
       " {HOH603-O},\n",
       " {HOH604-O},\n",
       " {HOH605-O},\n",
       " {HOH606-O},\n",
       " {HOH607-O},\n",
       " {HOH608-O},\n",
       " {HOH609-O},\n",
       " {HOH610-O},\n",
       " {HOH611-O},\n",
       " {HOH612-O},\n",
       " {HOH613-O},\n",
       " {HOH614-O},\n",
       " {HOH615-O},\n",
       " {HOH616-O},\n",
       " {HOH617-O},\n",
       " {HOH618-O},\n",
       " {HOH619-O},\n",
       " {HOH620-O},\n",
       " {HOH621-O},\n",
       " {HOH622-O},\n",
       " {HOH623-O},\n",
       " {HOH624-O},\n",
       " {HOH625-O},\n",
       " {HOH626-O},\n",
       " {HOH627-O},\n",
       " {HOH628-O},\n",
       " {HOH629-O},\n",
       " {HOH630-O},\n",
       " {HOH631-O},\n",
       " {HOH632-O},\n",
       " {HOH633-O},\n",
       " {HOH634-O},\n",
       " {HOH635-O},\n",
       " {HOH636-O},\n",
       " {HOH637-O},\n",
       " {HOH638-O},\n",
       " {HOH639-O},\n",
       " {HOH640-O},\n",
       " {HOH641-O},\n",
       " {HOH642-O},\n",
       " {HOH643-O},\n",
       " {HOH644-O},\n",
       " {HOH645-O},\n",
       " {HOH646-O},\n",
       " {HOH647-O},\n",
       " {HOH648-O},\n",
       " {HOH649-O},\n",
       " {HOH650-O},\n",
       " {HOH651-O},\n",
       " {HOH652-O},\n",
       " {HOH653-O},\n",
       " {HOH654-O},\n",
       " {HOH655-O},\n",
       " {HOH656-O},\n",
       " {HOH657-O},\n",
       " {HOH658-O},\n",
       " {HOH659-O},\n",
       " {HOH660-O},\n",
       " {HOH661-O},\n",
       " {HOH662-O},\n",
       " {HOH663-O},\n",
       " {HOH664-O},\n",
       " {HOH665-O},\n",
       " {HOH666-O},\n",
       " {HOH667-O},\n",
       " {HOH668-O},\n",
       " {HOH669-O},\n",
       " {HOH670-O},\n",
       " {HOH671-O},\n",
       " {HOH672-O},\n",
       " {HOH673-O},\n",
       " {HOH674-O},\n",
       " {HOH675-O},\n",
       " {HOH676-O},\n",
       " {HOH677-O},\n",
       " {HOH678-O},\n",
       " {HOH679-O},\n",
       " {HOH680-O},\n",
       " {HOH681-O},\n",
       " {HOH682-O},\n",
       " {HOH683-O},\n",
       " {HOH684-O},\n",
       " {HOH685-O},\n",
       " {HOH686-O},\n",
       " {HOH687-O},\n",
       " {HOH688-O},\n",
       " {HOH689-O},\n",
       " {HOH690-O},\n",
       " {HOH508-O},\n",
       " {HOH509-O},\n",
       " {HOH510-O},\n",
       " {HOH511-O},\n",
       " {HOH512-O},\n",
       " {HOH513-O},\n",
       " {HOH514-O},\n",
       " {HOH515-O},\n",
       " {HOH516-O},\n",
       " {HOH517-O},\n",
       " {HOH518-O},\n",
       " {HOH519-O},\n",
       " {HOH520-O},\n",
       " {HOH521-O},\n",
       " {HOH522-O},\n",
       " {HOH523-O},\n",
       " {HOH524-O},\n",
       " {HOH525-O},\n",
       " {HOH526-O},\n",
       " {HOH527-O},\n",
       " {HOH528-O},\n",
       " {HOH529-O},\n",
       " {HOH530-O},\n",
       " {HOH531-O},\n",
       " {HOH532-O},\n",
       " {HOH533-O},\n",
       " {HOH534-O},\n",
       " {HOH535-O},\n",
       " {HOH536-O},\n",
       " {HOH537-O},\n",
       " {HOH538-O},\n",
       " {HOH539-O},\n",
       " {HOH540-O},\n",
       " {HOH541-O},\n",
       " {HOH542-O},\n",
       " {HOH543-O},\n",
       " {HOH544-O},\n",
       " {HOH545-O},\n",
       " {HOH546-O},\n",
       " {HOH547-O},\n",
       " {HOH548-O},\n",
       " {HOH549-O},\n",
       " {HOH550-O},\n",
       " {HOH551-O},\n",
       " {HOH552-O},\n",
       " {HOH553-O},\n",
       " {HOH554-O},\n",
       " {HOH555-O},\n",
       " {HOH556-O},\n",
       " {HOH557-O},\n",
       " {HOH558-O},\n",
       " {HOH559-O},\n",
       " {HOH560-O},\n",
       " {HOH561-O},\n",
       " {HOH562-O},\n",
       " {HOH563-O},\n",
       " {HOH564-O},\n",
       " {HOH565-O},\n",
       " {HOH566-O},\n",
       " {HOH567-O},\n",
       " {HOH568-O},\n",
       " {HOH569-O},\n",
       " {HOH570-O},\n",
       " {HOH571-O},\n",
       " {HOH572-O},\n",
       " {HOH573-O},\n",
       " {HOH574-O},\n",
       " {HOH575-O},\n",
       " {HOH576-O},\n",
       " {HOH577-O},\n",
       " {HOH578-O},\n",
       " {HOH579-O},\n",
       " {HOH580-O},\n",
       " {HOH581-O},\n",
       " {HOH582-O},\n",
       " {HOH583-O},\n",
       " {HOH584-O},\n",
       " {HOH585-O},\n",
       " {HOH586-O},\n",
       " {HOH587-O},\n",
       " {HOH588-O},\n",
       " {HOH589-O},\n",
       " {HOH590-O},\n",
       " {HOH591-O},\n",
       " {HOH592-O},\n",
       " {HOH593-O},\n",
       " {HOH594-O},\n",
       " {HOH595-O},\n",
       " {HOH596-O},\n",
       " {HOH597-O},\n",
       " {HOH598-O},\n",
       " {HOH599-O},\n",
       " {HOH600-O},\n",
       " {HOH601-O},\n",
       " {HOH602-O},\n",
       " {HOH603-O},\n",
       " {HOH604-O},\n",
       " {HOH605-O},\n",
       " {HOH606-O},\n",
       " {HOH607-O},\n",
       " {HOH608-O},\n",
       " {HOH609-O},\n",
       " {HOH610-O},\n",
       " {HOH611-O},\n",
       " {HOH612-O},\n",
       " {HOH613-O},\n",
       " {HOH614-O},\n",
       " {HOH615-O},\n",
       " {HOH616-O},\n",
       " {HOH617-O},\n",
       " {HOH618-O},\n",
       " {HOH619-O},\n",
       " {HOH620-O},\n",
       " {HOH621-O},\n",
       " {HOH622-O},\n",
       " {HOH623-O},\n",
       " {HOH624-O},\n",
       " {HOH625-O},\n",
       " {HOH626-O},\n",
       " {HOH627-O},\n",
       " {HOH628-O},\n",
       " {HOH629-O},\n",
       " {HOH630-O},\n",
       " {HOH631-O},\n",
       " {HOH632-O},\n",
       " {HOH633-O},\n",
       " {HOH634-O},\n",
       " {HOH635-O},\n",
       " {HOH636-O},\n",
       " {HOH637-O},\n",
       " {HOH638-O},\n",
       " {HOH639-O},\n",
       " {HOH640-O},\n",
       " {HOH641-O},\n",
       " {HOH642-O},\n",
       " {HOH643-O},\n",
       " {HOH644-O},\n",
       " {HOH645-O},\n",
       " {HOH646-O},\n",
       " {HOH647-O},\n",
       " {HOH648-O},\n",
       " {HOH649-O},\n",
       " {HOH650-O},\n",
       " {HOH651-O},\n",
       " {HOH652-O},\n",
       " {HOH653-O},\n",
       " {HOH654-O},\n",
       " {HOH655-O},\n",
       " {HOH656-O},\n",
       " {HOH657-O},\n",
       " {HOH658-O},\n",
       " {HOH659-O},\n",
       " {HOH660-O},\n",
       " {HOH661-O},\n",
       " {HOH662-O},\n",
       " {HOH663-O},\n",
       " {HOH664-O},\n",
       " {HOH665-O},\n",
       " {HOH666-O},\n",
       " {HOH667-O},\n",
       " {HOH668-O},\n",
       " {HOH669-O},\n",
       " {HOH670-O},\n",
       " {HOH671-O},\n",
       " {HOH672-O},\n",
       " {HOH673-O},\n",
       " {HOH674-O},\n",
       " {HOH675-O},\n",
       " {HOH676-O},\n",
       " {HOH677-O},\n",
       " {HOH678-O},\n",
       " {HOH679-O},\n",
       " {HOH680-O},\n",
       " {HOH681-O},\n",
       " {HOH682-O},\n",
       " {HOH683-O},\n",
       " {HOH684-O},\n",
       " {HOH685-O},\n",
       " {HOH686-O},\n",
       " {HOH687-O},\n",
       " {HOH688-O},\n",
       " {HOH689-O},\n",
       " {HOH690-O},\n",
       " {HOH691-O},\n",
       " {HOH692-O},\n",
       " {HOH693-O},\n",
       " {HOH694-O},\n",
       " {HOH695-O},\n",
       " {HOH696-O},\n",
       " {HOH697-O}]"
      ]
     },
     "execution_count": 40,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "list_molecules"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "En caso de que nuestro pdb contenga moléculas de agua. Las podemos quitar para continuar con el notebook."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 41,
   "metadata": {},
   "outputs": [],
   "source": [
    "protein_no_water = protein.remove_solvent()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 42,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "[{ALA2-N,\n",
       "  ALA2-CA,\n",
       "  ALA2-C,\n",
       "  ALA2-O,\n",
       "  ALA2-CB,\n",
       "  SER3-N,\n",
       "  SER3-CA,\n",
       "  SER3-C,\n",
       "  SER3-O,\n",
       "  SER3-CB,\n",
       "  SER3-OG,\n",
       "  LYS4-N,\n",
       "  LYS4-CA,\n",
       "  LYS4-C,\n",
       "  LYS4-O,\n",
       "  LYS4-CB,\n",
       "  LYS4-CG,\n",
       "  LYS4-CD,\n",
       "  LYS4-CE,\n",
       "  LYS4-NZ,\n",
       "  PRO5-N,\n",
       "  PRO5-CA,\n",
       "  PRO5-C,\n",
       "  PRO5-O,\n",
       "  PRO5-CB,\n",
       "  PRO5-CG,\n",
       "  PRO5-CD,\n",
       "  GLN6-N,\n",
       "  GLN6-CA,\n",
       "  GLN6-C,\n",
       "  GLN6-O,\n",
       "  GLN6-CB,\n",
       "  GLN6-CG,\n",
       "  GLN6-CD,\n",
       "  GLN6-OE1,\n",
       "  GLN6-NE2,\n",
       "  PRO7-N,\n",
       "  PRO7-CA,\n",
       "  PRO7-C,\n",
       "  PRO7-O,\n",
       "  PRO7-CB,\n",
       "  PRO7-CG,\n",
       "  PRO7-CD,\n",
       "  ILE8-N,\n",
       "  ILE8-CA,\n",
       "  ILE8-C,\n",
       "  ILE8-O,\n",
       "  ILE8-CB,\n",
       "  ILE8-CG1,\n",
       "  ILE8-CG2,\n",
       "  ILE8-CD1,\n",
       "  ALA9-N,\n",
       "  ALA9-CA,\n",
       "  ALA9-C,\n",
       "  ALA9-O,\n",
       "  ALA9-CB,\n",
       "  ALA10-N,\n",
       "  ALA10-CA,\n",
       "  ALA10-C,\n",
       "  ALA10-O,\n",
       "  ALA10-CB,\n",
       "  ALA11-N,\n",
       "  ALA11-CA,\n",
       "  ALA11-C,\n",
       "  ALA11-O,\n",
       "  ALA11-CB,\n",
       "  ASN12-N,\n",
       "  ASN12-CA,\n",
       "  ASN12-C,\n",
       "  ASN12-O,\n",
       "  ASN12-CB,\n",
       "  ASN12-CG,\n",
       "  ASN12-OD1,\n",
       "  ASN12-ND2,\n",
       "  TRP13-N,\n",
       "  TRP13-CA,\n",
       "  TRP13-C,\n",
       "  TRP13-O,\n",
       "  TRP13-CB,\n",
       "  TRP13-CG,\n",
       "  TRP13-CD1,\n",
       "  TRP13-CD2,\n",
       "  TRP13-NE1,\n",
       "  TRP13-CE2,\n",
       "  TRP13-CE3,\n",
       "  TRP13-CZ2,\n",
       "  TRP13-CZ3,\n",
       "  TRP13-CH2,\n",
       "  LYS14-N,\n",
       "  LYS14-CA,\n",
       "  LYS14-C,\n",
       "  LYS14-O,\n",
       "  LYS14-CB,\n",
       "  LYS14-CG,\n",
       "  LYS14-CD,\n",
       "  LYS14-CE,\n",
       "  LYS14-NZ,\n",
       "  CYS15-N,\n",
       "  CYS15-CA,\n",
       "  CYS15-C,\n",
       "  CYS15-O,\n",
       "  CYS15-CB,\n",
       "  CYS15-SG,\n",
       "  ASN16-N,\n",
       "  ASN16-CA,\n",
       "  ASN16-C,\n",
       "  ASN16-O,\n",
       "  ASN16-CB,\n",
       "  ASN16-CG,\n",
       "  ASN16-OD1,\n",
       "  ASN16-ND2,\n",
       "  GLY17-N,\n",
       "  GLY17-CA,\n",
       "  GLY17-C,\n",
       "  GLY17-O,\n",
       "  SER18-N,\n",
       "  SER18-CA,\n",
       "  SER18-C,\n",
       "  SER18-O,\n",
       "  SER18-CB,\n",
       "  SER18-OG,\n",
       "  GLU19-N,\n",
       "  GLU19-CA,\n",
       "  GLU19-C,\n",
       "  GLU19-O,\n",
       "  GLU19-CB,\n",
       "  GLU19-CG,\n",
       "  GLU19-CD,\n",
       "  GLU19-OE1,\n",
       "  GLU19-OE2,\n",
       "  SER20-N,\n",
       "  SER20-CA,\n",
       "  SER20-C,\n",
       "  SER20-O,\n",
       "  SER20-CB,\n",
       "  SER20-OG,\n",
       "  LEU21-N,\n",
       "  LEU21-CA,\n",
       "  LEU21-C,\n",
       "  LEU21-O,\n",
       "  LEU21-CB,\n",
       "  LEU21-CG,\n",
       "  LEU21-CD1,\n",
       "  LEU21-CD2,\n",
       "  LEU22-N,\n",
       "  LEU22-CA,\n",
       "  LEU22-C,\n",
       "  LEU22-O,\n",
       "  LEU22-CB,\n",
       "  LEU22-CG,\n",
       "  LEU22-CD1,\n",
       "  LEU22-CD2,\n",
       "  VAL23-N,\n",
       "  VAL23-CA,\n",
       "  VAL23-C,\n",
       "  VAL23-O,\n",
       "  VAL23-CB,\n",
       "  VAL23-CG1,\n",
       "  VAL23-CG2,\n",
       "  PRO24-N,\n",
       "  PRO24-CA,\n",
       "  PRO24-C,\n",
       "  PRO24-O,\n",
       "  PRO24-CB,\n",
       "  PRO24-CG,\n",
       "  PRO24-CD,\n",
       "  LEU25-N,\n",
       "  LEU25-CA,\n",
       "  LEU25-C,\n",
       "  LEU25-O,\n",
       "  LEU25-CB,\n",
       "  LEU25-CG,\n",
       "  LEU25-CD1,\n",
       "  LEU25-CD2,\n",
       "  ILE26-N,\n",
       "  ILE26-CA,\n",
       "  ILE26-C,\n",
       "  ILE26-O,\n",
       "  ILE26-CB,\n",
       "  ILE26-CG1,\n",
       "  ILE26-CG2,\n",
       "  ILE26-CD1,\n",
       "  GLU27-N,\n",
       "  GLU27-CA,\n",
       "  GLU27-C,\n",
       "  GLU27-O,\n",
       "  GLU27-CB,\n",
       "  GLU27-CG,\n",
       "  GLU27-CD,\n",
       "  GLU27-OE1,\n",
       "  GLU27-OE2,\n",
       "  THR28-N,\n",
       "  THR28-CA,\n",
       "  THR28-C,\n",
       "  THR28-O,\n",
       "  THR28-CB,\n",
       "  THR28-OG1,\n",
       "  THR28-CG2,\n",
       "  LEU29-N,\n",
       "  LEU29-CA,\n",
       "  LEU29-C,\n",
       "  LEU29-O,\n",
       "  LEU29-CB,\n",
       "  LEU29-CG,\n",
       "  LEU29-CD1,\n",
       "  LEU29-CD2,\n",
       "  ASN30-N,\n",
       "  ASN30-CA,\n",
       "  ASN30-C,\n",
       "  ASN30-O,\n",
       "  ASN30-CB,\n",
       "  ASN30-CG,\n",
       "  ASN30-OD1,\n",
       "  ASN30-ND2,\n",
       "  ALA31-N,\n",
       "  ALA31-CA,\n",
       "  ALA31-C,\n",
       "  ALA31-O,\n",
       "  ALA31-CB,\n",
       "  ALA32-N,\n",
       "  ALA32-CA,\n",
       "  ALA32-C,\n",
       "  ALA32-O,\n",
       "  ALA32-CB,\n",
       "  THR33-N,\n",
       "  THR33-CA,\n",
       "  THR33-C,\n",
       "  THR33-O,\n",
       "  THR33-CB,\n",
       "  THR33-OG1,\n",
       "  THR33-CG2,\n",
       "  PHE34-N,\n",
       "  PHE34-CA,\n",
       "  PHE34-C,\n",
       "  PHE34-O,\n",
       "  PHE34-CB,\n",
       "  PHE34-CG,\n",
       "  PHE34-CD1,\n",
       "  PHE34-CD2,\n",
       "  PHE34-CE1,\n",
       "  PHE34-CE2,\n",
       "  PHE34-CZ,\n",
       "  ASP35-N,\n",
       "  ASP35-CA,\n",
       "  ASP35-C,\n",
       "  ASP35-O,\n",
       "  ASP35-CB,\n",
       "  ASP35-CG,\n",
       "  ASP35-OD1,\n",
       "  ASP35-OD2,\n",
       "  HIS36-N,\n",
       "  HIS36-CA,\n",
       "  HIS36-C,\n",
       "  HIS36-O,\n",
       "  HIS36-CB,\n",
       "  HIS36-CG,\n",
       "  HIS36-ND1,\n",
       "  HIS36-CD2,\n",
       "  HIS36-CE1,\n",
       "  HIS36-NE2,\n",
       "  ASP37-N,\n",
       "  ASP37-CA,\n",
       "  ASP37-C,\n",
       "  ASP37-O,\n",
       "  ASP37-CB,\n",
       "  ASP37-CG,\n",
       "  ASP37-OD1,\n",
       "  ASP37-OD2,\n",
       "  VAL38-N,\n",
       "  VAL38-CA,\n",
       "  VAL38-C,\n",
       "  VAL38-O,\n",
       "  VAL38-CB,\n",
       "  VAL38-CG1,\n",
       "  VAL38-CG2,\n",
       "  GLN39-N,\n",
       "  GLN39-CA,\n",
       "  GLN39-C,\n",
       "  GLN39-O,\n",
       "  GLN39-CB,\n",
       "  GLN39-CG,\n",
       "  GLN39-CD,\n",
       "  GLN39-OE1,\n",
       "  GLN39-NE2,\n",
       "  CYS40-N,\n",
       "  CYS40-CA,\n",
       "  CYS40-C,\n",
       "  CYS40-O,\n",
       "  CYS40-CB,\n",
       "  CYS40-SG,\n",
       "  VAL41-N,\n",
       "  VAL41-CA,\n",
       "  VAL41-C,\n",
       "  VAL41-O,\n",
       "  VAL41-CB,\n",
       "  VAL41-CG1,\n",
       "  VAL41-CG2,\n",
       "  VAL42-N,\n",
       "  VAL42-CA,\n",
       "  VAL42-C,\n",
       "  VAL42-O,\n",
       "  VAL42-CB,\n",
       "  VAL42-CG1,\n",
       "  VAL42-CG2,\n",
       "  ALA43-N,\n",
       "  ALA43-CA,\n",
       "  ALA43-C,\n",
       "  ALA43-O,\n",
       "  ALA43-CB,\n",
       "  PRO44-N,\n",
       "  PRO44-CA,\n",
       "  PRO44-C,\n",
       "  PRO44-O,\n",
       "  PRO44-CB,\n",
       "  PRO44-CG,\n",
       "  PRO44-CD,\n",
       "  THR45-N,\n",
       "  THR45-CA,\n",
       "  THR45-C,\n",
       "  THR45-O,\n",
       "  THR45-CB,\n",
       "  THR45-OG1,\n",
       "  THR45-CG2,\n",
       "  PHE46-N,\n",
       "  PHE46-CA,\n",
       "  PHE46-C,\n",
       "  PHE46-O,\n",
       "  PHE46-CB,\n",
       "  PHE46-CG,\n",
       "  PHE46-CD1,\n",
       "  PHE46-CD2,\n",
       "  PHE46-CE1,\n",
       "  PHE46-CE2,\n",
       "  PHE46-CZ,\n",
       "  LEU47-N,\n",
       "  LEU47-CA,\n",
       "  LEU47-C,\n",
       "  LEU47-O,\n",
       "  LEU47-CB,\n",
       "  LEU47-CG,\n",
       "  LEU47-CD1,\n",
       "  LEU47-CD2,\n",
       "  HIS48-N,\n",
       "  HIS48-CA,\n",
       "  HIS48-C,\n",
       "  HIS48-O,\n",
       "  HIS48-CB,\n",
       "  HIS48-CG,\n",
       "  HIS48-ND1,\n",
       "  HIS48-CD2,\n",
       "  HIS48-CE1,\n",
       "  HIS48-NE2,\n",
       "  ILE49-N,\n",
       "  ILE49-CA,\n",
       "  ILE49-C,\n",
       "  ILE49-O,\n",
       "  ILE49-CB,\n",
       "  ILE49-CG1,\n",
       "  ILE49-CG2,\n",
       "  ILE49-CD1,\n",
       "  PRO50-N,\n",
       "  PRO50-CA,\n",
       "  PRO50-C,\n",
       "  PRO50-O,\n",
       "  PRO50-CB,\n",
       "  PRO50-CG,\n",
       "  PRO50-CD,\n",
       "  MET51-N,\n",
       "  MET51-CA,\n",
       "  MET51-C,\n",
       "  MET51-O,\n",
       "  MET51-CB,\n",
       "  MET51-CG,\n",
       "  MET51-SD,\n",
       "  MET51-CE,\n",
       "  THR52-N,\n",
       "  THR52-CA,\n",
       "  THR52-C,\n",
       "  THR52-O,\n",
       "  THR52-CB,\n",
       "  THR52-OG1,\n",
       "  THR52-CG2,\n",
       "  LYS53-N,\n",
       "  LYS53-CA,\n",
       "  LYS53-C,\n",
       "  LYS53-O,\n",
       "  LYS53-CB,\n",
       "  LYS53-CG,\n",
       "  LYS53-CD,\n",
       "  LYS53-CE,\n",
       "  LYS53-NZ,\n",
       "  ALA54-N,\n",
       "  ALA54-CA,\n",
       "  ALA54-C,\n",
       "  ALA54-O,\n",
       "  ALA54-CB,\n",
       "  ARG55-N,\n",
       "  ARG55-CA,\n",
       "  ARG55-C,\n",
       "  ARG55-O,\n",
       "  ARG55-CB,\n",
       "  ARG55-CG,\n",
       "  ARG55-CD,\n",
       "  ARG55-NE,\n",
       "  ARG55-CZ,\n",
       "  ARG55-NH1,\n",
       "  ARG55-NH2,\n",
       "  LEU56-N,\n",
       "  LEU56-CA,\n",
       "  LEU56-C,\n",
       "  LEU56-O,\n",
       "  LEU56-CB,\n",
       "  LEU56-CG,\n",
       "  LEU56-CD1,\n",
       "  LEU56-CD2,\n",
       "  THR57-N,\n",
       "  THR57-CA,\n",
       "  THR57-C,\n",
       "  THR57-O,\n",
       "  THR57-CB,\n",
       "  THR57-OG1,\n",
       "  THR57-CG2,\n",
       "  ASN58-N,\n",
       "  ASN58-CA,\n",
       "  ASN58-C,\n",
       "  ASN58-O,\n",
       "  ASN58-CB,\n",
       "  ASN58-CG,\n",
       "  ASN58-OD1,\n",
       "  ASN58-ND2,\n",
       "  PRO59-N,\n",
       "  PRO59-CA,\n",
       "  PRO59-C,\n",
       "  PRO59-O,\n",
       "  PRO59-CB,\n",
       "  PRO59-CG,\n",
       "  PRO59-CD,\n",
       "  LYS60-N,\n",
       "  LYS60-CA,\n",
       "  LYS60-C,\n",
       "  LYS60-O,\n",
       "  LYS60-CB,\n",
       "  LYS60-CG,\n",
       "  LYS60-CD,\n",
       "  LYS60-CE,\n",
       "  LYS60-NZ,\n",
       "  PHE61-N,\n",
       "  PHE61-CA,\n",
       "  PHE61-C,\n",
       "  PHE61-O,\n",
       "  PHE61-CB,\n",
       "  PHE61-CG,\n",
       "  PHE61-CD1,\n",
       "  PHE61-CD2,\n",
       "  PHE61-CE1,\n",
       "  PHE61-CE2,\n",
       "  PHE61-CZ,\n",
       "  GLN62-N,\n",
       "  GLN62-CA,\n",
       "  GLN62-C,\n",
       "  GLN62-O,\n",
       "  GLN62-CB,\n",
       "  GLN62-CG,\n",
       "  GLN62-CD,\n",
       "  GLN62-OE1,\n",
       "  GLN62-NE2,\n",
       "  ILE63-N,\n",
       "  ILE63-CA,\n",
       "  ILE63-C,\n",
       "  ILE63-O,\n",
       "  ILE63-CB,\n",
       "  ILE63-CG1,\n",
       "  ILE63-CG2,\n",
       "  ILE63-CD1,\n",
       "  ALA64-N,\n",
       "  ALA64-CA,\n",
       "  ALA64-C,\n",
       "  ALA64-O,\n",
       "  ALA64-CB,\n",
       "  ALA65-N,\n",
       "  ALA65-CA,\n",
       "  ALA65-C,\n",
       "  ALA65-O,\n",
       "  ALA65-CB,\n",
       "  GLN66-N,\n",
       "  GLN66-CA,\n",
       "  GLN66-C,\n",
       "  GLN66-O,\n",
       "  GLN66-CB,\n",
       "  GLN66-CG,\n",
       "  GLN66-CD,\n",
       "  GLN66-OE1,\n",
       "  GLN66-NE2,\n",
       "  ASN67-N,\n",
       "  ASN67-CA,\n",
       "  ASN67-C,\n",
       "  ASN67-O,\n",
       "  ASN67-CB,\n",
       "  ASN67-CG,\n",
       "  ASN67-OD1,\n",
       "  ASN67-ND2,\n",
       "  ALA68-N,\n",
       "  ALA68-CA,\n",
       "  ALA68-C,\n",
       "  ALA68-O,\n",
       "  ALA68-CB,\n",
       "  ILE69-N,\n",
       "  ILE69-CA,\n",
       "  ILE69-C,\n",
       "  ILE69-O,\n",
       "  ILE69-CB,\n",
       "  ILE69-CG1,\n",
       "  ILE69-CG2,\n",
       "  ILE69-CD1,\n",
       "  THR70-N,\n",
       "  THR70-CA,\n",
       "  THR70-C,\n",
       "  THR70-O,\n",
       "  THR70-CB,\n",
       "  THR70-OG1,\n",
       "  THR70-CG2,\n",
       "  ARG71-N,\n",
       "  ARG71-CA,\n",
       "  ARG71-C,\n",
       "  ARG71-O,\n",
       "  ARG71-CB,\n",
       "  ARG71-CG,\n",
       "  ARG71-CD,\n",
       "  ARG71-NE,\n",
       "  ARG71-CZ,\n",
       "  ARG71-NH1,\n",
       "  ARG71-NH2,\n",
       "  SER72-N,\n",
       "  SER72-CA,\n",
       "  SER72-C,\n",
       "  SER72-O,\n",
       "  SER72-CB,\n",
       "  SER72-OG,\n",
       "  GLY73-N,\n",
       "  GLY73-CA,\n",
       "  GLY73-C,\n",
       "  GLY73-O,\n",
       "  ALA74-N,\n",
       "  ALA74-CA,\n",
       "  ALA74-C,\n",
       "  ALA74-O,\n",
       "  ALA74-CB,\n",
       "  PHE75-N,\n",
       "  PHE75-CA,\n",
       "  PHE75-C,\n",
       "  PHE75-O,\n",
       "  PHE75-CB,\n",
       "  PHE75-CG,\n",
       "  PHE75-CD1,\n",
       "  PHE75-CD2,\n",
       "  PHE75-CE1,\n",
       "  PHE75-CE2,\n",
       "  PHE75-CZ,\n",
       "  THR76-N,\n",
       "  THR76-CA,\n",
       "  THR76-C,\n",
       "  THR76-O,\n",
       "  THR76-CB,\n",
       "  THR76-OG1,\n",
       "  THR76-CG2,\n",
       "  GLY77-N,\n",
       "  GLY77-CA,\n",
       "  GLY77-C,\n",
       "  GLY77-O,\n",
       "  GLU78-N,\n",
       "  GLU78-CA,\n",
       "  GLU78-C,\n",
       "  GLU78-O,\n",
       "  GLU78-CB,\n",
       "  GLU78-CG,\n",
       "  GLU78-CD,\n",
       "  GLU78-OE1,\n",
       "  GLU78-OE2,\n",
       "  VAL79-N,\n",
       "  VAL79-CA,\n",
       "  VAL79-C,\n",
       "  VAL79-O,\n",
       "  VAL79-CB,\n",
       "  VAL79-CG1,\n",
       "  VAL79-CG2,\n",
       "  SER80-N,\n",
       "  SER80-CA,\n",
       "  SER80-C,\n",
       "  SER80-O,\n",
       "  SER80-CB,\n",
       "  SER80-OG,\n",
       "  LEU81-N,\n",
       "  LEU81-CA,\n",
       "  LEU81-C,\n",
       "  LEU81-O,\n",
       "  LEU81-CB,\n",
       "  LEU81-CG,\n",
       "  LEU81-CD1,\n",
       "  LEU81-CD2,\n",
       "  GLN82-N,\n",
       "  GLN82-CA,\n",
       "  GLN82-C,\n",
       "  GLN82-O,\n",
       "  GLN82-CB,\n",
       "  GLN82-CG,\n",
       "  GLN82-CD,\n",
       "  GLN82-OE1,\n",
       "  GLN82-NE2,\n",
       "  ILE83-N,\n",
       "  ILE83-CA,\n",
       "  ILE83-C,\n",
       "  ILE83-O,\n",
       "  ILE83-CB,\n",
       "  ILE83-CG1,\n",
       "  ILE83-CG2,\n",
       "  ILE83-CD1,\n",
       "  LEU84-N,\n",
       "  LEU84-CA,\n",
       "  LEU84-C,\n",
       "  LEU84-O,\n",
       "  LEU84-CB,\n",
       "  LEU84-CG,\n",
       "  LEU84-CD1,\n",
       "  LEU84-CD2,\n",
       "  LYS85-N,\n",
       "  LYS85-CA,\n",
       "  LYS85-C,\n",
       "  LYS85-O,\n",
       "  LYS85-CB,\n",
       "  LYS85-CG,\n",
       "  LYS85-CD,\n",
       "  LYS85-CE,\n",
       "  LYS85-NZ,\n",
       "  ASP86-N,\n",
       "  ASP86-CA,\n",
       "  ASP86-C,\n",
       "  ASP86-O,\n",
       "  ASP86-CB,\n",
       "  ASP86-CG,\n",
       "  ASP86-OD1,\n",
       "  ASP86-OD2,\n",
       "  TYR87-N,\n",
       "  TYR87-CA,\n",
       "  TYR87-C,\n",
       "  TYR87-O,\n",
       "  TYR87-CB,\n",
       "  TYR87-CG,\n",
       "  TYR87-CD1,\n",
       "  TYR87-CD2,\n",
       "  TYR87-CE1,\n",
       "  TYR87-CE2,\n",
       "  TYR87-CZ,\n",
       "  TYR87-OH,\n",
       "  GLY88-N,\n",
       "  GLY88-CA,\n",
       "  GLY88-C,\n",
       "  GLY88-O,\n",
       "  ILE89-N,\n",
       "  ILE89-CA,\n",
       "  ILE89-C,\n",
       "  ILE89-O,\n",
       "  ILE89-CB,\n",
       "  ILE89-CG1,\n",
       "  ILE89-CG2,\n",
       "  ILE89-CD1,\n",
       "  SER90-N,\n",
       "  SER90-CA,\n",
       "  SER90-C,\n",
       "  SER90-O,\n",
       "  SER90-CB,\n",
       "  SER90-OG,\n",
       "  TRP91-N,\n",
       "  TRP91-CA,\n",
       "  TRP91-C,\n",
       "  TRP91-O,\n",
       "  TRP91-CB,\n",
       "  TRP91-CG,\n",
       "  TRP91-CD1,\n",
       "  TRP91-CD2,\n",
       "  TRP91-NE1,\n",
       "  TRP91-CE2,\n",
       "  TRP91-CE3,\n",
       "  TRP91-CZ2,\n",
       "  TRP91-CZ3,\n",
       "  TRP91-CH2,\n",
       "  VAL92-N,\n",
       "  VAL92-CA,\n",
       "  VAL92-C,\n",
       "  VAL92-O,\n",
       "  VAL92-CB,\n",
       "  VAL92-CG1,\n",
       "  VAL92-CG2,\n",
       "  VAL93-N,\n",
       "  VAL93-CA,\n",
       "  VAL93-C,\n",
       "  VAL93-O,\n",
       "  VAL93-CB,\n",
       "  VAL93-CG1,\n",
       "  VAL93-CG2,\n",
       "  LEU94-N,\n",
       "  LEU94-CA,\n",
       "  LEU94-C,\n",
       "  LEU94-O,\n",
       "  LEU94-CB,\n",
       "  LEU94-CG,\n",
       "  LEU94-CD1,\n",
       "  LEU94-CD2,\n",
       "  GLY95-N,\n",
       "  GLY95-CA,\n",
       "  GLY95-C,\n",
       "  GLY95-O,\n",
       "  HIS96-N,\n",
       "  HIS96-CA,\n",
       "  HIS96-C,\n",
       "  HIS96-O,\n",
       "  HIS96-CB,\n",
       "  HIS96-CG,\n",
       "  HIS96-ND1,\n",
       "  HIS96-CD2,\n",
       "  HIS96-CE1,\n",
       "  HIS96-NE2,\n",
       "  SER97-N,\n",
       "  SER97-CA,\n",
       "  SER97-C,\n",
       "  SER97-O,\n",
       "  SER97-CB,\n",
       "  SER97-OG,\n",
       "  GLU98-N,\n",
       "  GLU98-CA,\n",
       "  GLU98-C,\n",
       "  GLU98-O,\n",
       "  GLU98-CB,\n",
       "  GLU98-CG,\n",
       "  GLU98-CD,\n",
       "  GLU98-OE1,\n",
       "  GLU98-OE2,\n",
       "  ARG99-N,\n",
       "  ARG99-CA,\n",
       "  ARG99-C,\n",
       "  ARG99-O,\n",
       "  ARG99-CB,\n",
       "  ARG99-CG,\n",
       "  ARG99-CD,\n",
       "  ARG99-NE,\n",
       "  ARG99-CZ,\n",
       "  ARG99-NH1,\n",
       "  ARG99-NH2,\n",
       "  ARG100-N,\n",
       "  ARG100-CA,\n",
       "  ARG100-C,\n",
       "  ARG100-O,\n",
       "  ARG100-CB,\n",
       "  ARG100-CG,\n",
       "  ARG100-CD,\n",
       "  ARG100-NE,\n",
       "  ARG100-CZ,\n",
       "  ARG100-NH1,\n",
       "  ARG100-NH2,\n",
       "  LEU101-N,\n",
       "  LEU101-CA,\n",
       "  LEU101-C,\n",
       "  LEU101-O,\n",
       "  LEU101-CB,\n",
       "  LEU101-CG,\n",
       "  LEU101-CD1,\n",
       "  LEU101-CD2,\n",
       "  TYR102-N,\n",
       "  TYR102-CA,\n",
       "  TYR102-C,\n",
       "  TYR102-O,\n",
       "  TYR102-CB,\n",
       "  TYR102-CG,\n",
       "  TYR102-CD1,\n",
       "  TYR102-CD2,\n",
       "  TYR102-CE1,\n",
       "  TYR102-CE2,\n",
       "  TYR102-CZ,\n",
       "  TYR102-OH,\n",
       "  TYR103-N,\n",
       "  TYR103-CA,\n",
       "  TYR103-C,\n",
       "  TYR103-O,\n",
       "  TYR103-CB,\n",
       "  TYR103-CG,\n",
       "  TYR103-CD1,\n",
       "  TYR103-CD2,\n",
       "  TYR103-CE1,\n",
       "  TYR103-CE2,\n",
       "  TYR103-CZ,\n",
       "  TYR103-OH,\n",
       "  GLY104-N,\n",
       "  GLY104-CA,\n",
       "  GLY104-C,\n",
       "  GLY104-O,\n",
       "  GLU105-N,\n",
       "  GLU105-CA,\n",
       "  GLU105-C,\n",
       "  GLU105-O,\n",
       "  GLU105-CB,\n",
       "  GLU105-CG,\n",
       "  GLU105-CD,\n",
       "  GLU105-OE1,\n",
       "  GLU105-OE2,\n",
       "  THR106-N,\n",
       "  THR106-CA,\n",
       "  THR106-C,\n",
       "  THR106-O,\n",
       "  THR106-CB,\n",
       "  THR106-OG1,\n",
       "  THR106-CG2,\n",
       "  ASN107-N,\n",
       "  ASN107-CA,\n",
       "  ASN107-C,\n",
       "  ASN107-O,\n",
       "  ASN107-CB,\n",
       "  ASN107-CG,\n",
       "  ASN107-OD1,\n",
       "  ASN107-ND2,\n",
       "  GLU108-N,\n",
       "  GLU108-CA,\n",
       "  GLU108-C,\n",
       "  GLU108-O,\n",
       "  GLU108-CB,\n",
       "  GLU108-CG,\n",
       "  GLU108-CD,\n",
       "  GLU108-OE1,\n",
       "  GLU108-OE2,\n",
       "  ILE109-N,\n",
       "  ILE109-CA,\n",
       "  ILE109-C,\n",
       "  ILE109-O,\n",
       "  ILE109-CB,\n",
       "  ILE109-CG1,\n",
       "  ILE109-CG2,\n",
       "  ILE109-CD1,\n",
       "  VAL110-N,\n",
       "  VAL110-CA,\n",
       "  VAL110-C,\n",
       "  VAL110-O,\n",
       "  VAL110-CB,\n",
       "  VAL110-CG1,\n",
       "  VAL110-CG2,\n",
       "  ALA111-N,\n",
       "  ALA111-CA,\n",
       "  ALA111-C,\n",
       "  ALA111-O,\n",
       "  ALA111-CB,\n",
       "  GLU112-N,\n",
       "  GLU112-CA,\n",
       "  GLU112-C,\n",
       "  GLU112-O,\n",
       "  GLU112-CB,\n",
       "  GLU112-CG,\n",
       "  GLU112-CD,\n",
       "  GLU112-OE1,\n",
       "  GLU112-OE2,\n",
       "  LYS113-N,\n",
       "  LYS113-CA,\n",
       "  LYS113-C,\n",
       "  LYS113-O,\n",
       "  LYS113-CB,\n",
       "  LYS113-CG,\n",
       "  LYS113-CD,\n",
       "  LYS113-CE,\n",
       "  LYS113-NZ,\n",
       "  VAL114-N,\n",
       "  VAL114-CA,\n",
       "  VAL114-C,\n",
       "  VAL114-O,\n",
       "  VAL114-CB,\n",
       "  VAL114-CG1,\n",
       "  VAL114-CG2,\n",
       "  ALA115-N,\n",
       "  ALA115-CA,\n",
       "  ALA115-C,\n",
       "  ALA115-O,\n",
       "  ALA115-CB,\n",
       "  GLN116-N,\n",
       "  GLN116-CA,\n",
       "  GLN116-C,\n",
       "  GLN116-O,\n",
       "  GLN116-CB,\n",
       "  GLN116-CG,\n",
       "  GLN116-CD,\n",
       "  GLN116-OE1,\n",
       "  GLN116-NE2,\n",
       "  ALA117-N,\n",
       "  ALA117-CA,\n",
       "  ALA117-C,\n",
       "  ALA117-O,\n",
       "  ALA117-CB,\n",
       "  CYS118-N,\n",
       "  CYS118-CA,\n",
       "  CYS118-C,\n",
       "  CYS118-O,\n",
       "  CYS118-CB,\n",
       "  CYS118-SG,\n",
       "  ALA119-N,\n",
       "  ALA119-CA,\n",
       "  ALA119-C,\n",
       "  ALA119-O,\n",
       "  ALA119-CB,\n",
       "  ALA120-N,\n",
       "  ALA120-CA,\n",
       "  ALA120-C,\n",
       "  ALA120-O,\n",
       "  ALA120-CB,\n",
       "  GLY121-N,\n",
       "  GLY121-CA,\n",
       "  GLY121-C,\n",
       "  GLY121-O,\n",
       "  PHE122-N,\n",
       "  PHE122-CA,\n",
       "  PHE122-C,\n",
       "  PHE122-O,\n",
       "  PHE122-CB,\n",
       "  PHE122-CG,\n",
       "  PHE122-CD1,\n",
       "  PHE122-CD2,\n",
       "  PHE122-CE1,\n",
       "  PHE122-CE2,\n",
       "  PHE122-CZ,\n",
       "  HIS123-N,\n",
       "  HIS123-CA,\n",
       "  HIS123-C,\n",
       "  HIS123-O,\n",
       "  HIS123-CB,\n",
       "  HIS123-CG,\n",
       "  HIS123-ND1,\n",
       "  HIS123-CD2,\n",
       "  HIS123-CE1,\n",
       "  HIS123-NE2,\n",
       "  VAL124-N,\n",
       "  VAL124-CA,\n",
       "  VAL124-C,\n",
       "  VAL124-O,\n",
       "  VAL124-CB,\n",
       "  VAL124-CG1,\n",
       "  VAL124-CG2,\n",
       "  ILE125-N,\n",
       "  ILE125-CA,\n",
       "  ILE125-C,\n",
       "  ILE125-O,\n",
       "  ILE125-CB,\n",
       "  ILE125-CG1,\n",
       "  ILE125-CG2,\n",
       "  ILE125-CD1,\n",
       "  VAL126-N,\n",
       "  VAL126-CA,\n",
       "  VAL126-C,\n",
       "  VAL126-O,\n",
       "  VAL126-CB,\n",
       "  VAL126-CG1,\n",
       "  VAL126-CG2,\n",
       "  CYS127-N,\n",
       "  CYS127-CA,\n",
       "  CYS127-C,\n",
       "  CYS127-O,\n",
       "  CYS127-CB,\n",
       "  CYS127-SG,\n",
       "  VAL128-N,\n",
       "  VAL128-CA,\n",
       "  VAL128-C,\n",
       "  VAL128-O,\n",
       "  VAL128-CB,\n",
       "  VAL128-CG1,\n",
       "  VAL128-CG2,\n",
       "  GLY129-N,\n",
       "  GLY129-CA,\n",
       "  GLY129-C,\n",
       "  GLY129-O,\n",
       "  GLU130-N,\n",
       "  GLU130-CA,\n",
       "  GLU130-C,\n",
       "  GLU130-O,\n",
       "  GLU130-CB,\n",
       "  GLU130-CG,\n",
       "  GLU130-CD,\n",
       "  GLU130-OE1,\n",
       "  GLU130-OE2,\n",
       "  THR131-N,\n",
       "  THR131-CA,\n",
       "  THR131-C,\n",
       "  THR131-O,\n",
       "  THR131-CB,\n",
       "  THR131-OG1,\n",
       "  THR131-CG2,\n",
       "  ASN132-N,\n",
       "  ASN132-CA,\n",
       "  ASN132-C,\n",
       "  ASN132-O,\n",
       "  ASN132-CB,\n",
       "  ASN132-CG,\n",
       "  ASN132-OD1,\n",
       "  ASN132-ND2,\n",
       "  GLU133-N,\n",
       "  GLU133-CA,\n",
       "  GLU133-C,\n",
       "  GLU133-O,\n",
       "  GLU133-CB,\n",
       "  ...},\n",
       " {ALA2-N,\n",
       "  ALA2-CA,\n",
       "  ALA2-C,\n",
       "  ALA2-O,\n",
       "  ALA2-CB,\n",
       "  SER3-N,\n",
       "  SER3-CA,\n",
       "  SER3-C,\n",
       "  SER3-O,\n",
       "  SER3-CB,\n",
       "  SER3-OG,\n",
       "  LYS4-N,\n",
       "  LYS4-CA,\n",
       "  LYS4-C,\n",
       "  LYS4-O,\n",
       "  LYS4-CB,\n",
       "  LYS4-CG,\n",
       "  LYS4-CD,\n",
       "  LYS4-CE,\n",
       "  LYS4-NZ,\n",
       "  PRO5-N,\n",
       "  PRO5-CA,\n",
       "  PRO5-C,\n",
       "  PRO5-O,\n",
       "  PRO5-CB,\n",
       "  PRO5-CG,\n",
       "  PRO5-CD,\n",
       "  GLN6-N,\n",
       "  GLN6-CA,\n",
       "  GLN6-C,\n",
       "  GLN6-O,\n",
       "  GLN6-CB,\n",
       "  GLN6-CG,\n",
       "  GLN6-CD,\n",
       "  GLN6-OE1,\n",
       "  GLN6-NE2,\n",
       "  PRO7-N,\n",
       "  PRO7-CA,\n",
       "  PRO7-C,\n",
       "  PRO7-O,\n",
       "  PRO7-CB,\n",
       "  PRO7-CG,\n",
       "  PRO7-CD,\n",
       "  ILE8-N,\n",
       "  ILE8-CA,\n",
       "  ILE8-C,\n",
       "  ILE8-O,\n",
       "  ILE8-CB,\n",
       "  ILE8-CG1,\n",
       "  ILE8-CG2,\n",
       "  ILE8-CD1,\n",
       "  ALA9-N,\n",
       "  ALA9-CA,\n",
       "  ALA9-C,\n",
       "  ALA9-O,\n",
       "  ALA9-CB,\n",
       "  ALA10-N,\n",
       "  ALA10-CA,\n",
       "  ALA10-C,\n",
       "  ALA10-O,\n",
       "  ALA10-CB,\n",
       "  ALA11-N,\n",
       "  ALA11-CA,\n",
       "  ALA11-C,\n",
       "  ALA11-O,\n",
       "  ALA11-CB,\n",
       "  ASN12-N,\n",
       "  ASN12-CA,\n",
       "  ASN12-C,\n",
       "  ASN12-O,\n",
       "  ASN12-CB,\n",
       "  ASN12-CG,\n",
       "  ASN12-OD1,\n",
       "  ASN12-ND2,\n",
       "  TRP13-N,\n",
       "  TRP13-CA,\n",
       "  TRP13-C,\n",
       "  TRP13-O,\n",
       "  TRP13-CB,\n",
       "  TRP13-CG,\n",
       "  TRP13-CD1,\n",
       "  TRP13-CD2,\n",
       "  TRP13-NE1,\n",
       "  TRP13-CE2,\n",
       "  TRP13-CE3,\n",
       "  TRP13-CZ2,\n",
       "  TRP13-CZ3,\n",
       "  TRP13-CH2,\n",
       "  LYS14-N,\n",
       "  LYS14-CA,\n",
       "  LYS14-C,\n",
       "  LYS14-O,\n",
       "  LYS14-CB,\n",
       "  LYS14-CG,\n",
       "  LYS14-CD,\n",
       "  LYS14-CE,\n",
       "  LYS14-NZ,\n",
       "  CYS15-N,\n",
       "  CYS15-CA,\n",
       "  CYS15-C,\n",
       "  CYS15-O,\n",
       "  CYS15-CB,\n",
       "  CYS15-SG,\n",
       "  ASN16-N,\n",
       "  ASN16-CA,\n",
       "  ASN16-C,\n",
       "  ASN16-O,\n",
       "  ASN16-CB,\n",
       "  ASN16-CG,\n",
       "  ASN16-OD1,\n",
       "  ASN16-ND2,\n",
       "  GLY17-N,\n",
       "  GLY17-CA,\n",
       "  GLY17-C,\n",
       "  GLY17-O,\n",
       "  SER18-N,\n",
       "  SER18-CA,\n",
       "  SER18-C,\n",
       "  SER18-O,\n",
       "  SER18-CB,\n",
       "  SER18-OG,\n",
       "  GLU19-N,\n",
       "  GLU19-CA,\n",
       "  GLU19-C,\n",
       "  GLU19-O,\n",
       "  GLU19-CB,\n",
       "  GLU19-CG,\n",
       "  GLU19-CD,\n",
       "  GLU19-OE1,\n",
       "  GLU19-OE2,\n",
       "  SER20-N,\n",
       "  SER20-CA,\n",
       "  SER20-C,\n",
       "  SER20-O,\n",
       "  SER20-CB,\n",
       "  SER20-OG,\n",
       "  LEU21-N,\n",
       "  LEU21-CA,\n",
       "  LEU21-C,\n",
       "  LEU21-O,\n",
       "  LEU21-CB,\n",
       "  LEU21-CG,\n",
       "  LEU21-CD1,\n",
       "  LEU21-CD2,\n",
       "  LEU22-N,\n",
       "  LEU22-CA,\n",
       "  LEU22-C,\n",
       "  LEU22-O,\n",
       "  LEU22-CB,\n",
       "  LEU22-CG,\n",
       "  LEU22-CD1,\n",
       "  LEU22-CD2,\n",
       "  VAL23-N,\n",
       "  VAL23-CA,\n",
       "  VAL23-C,\n",
       "  VAL23-O,\n",
       "  VAL23-CB,\n",
       "  VAL23-CG1,\n",
       "  VAL23-CG2,\n",
       "  PRO24-N,\n",
       "  PRO24-CA,\n",
       "  PRO24-C,\n",
       "  PRO24-O,\n",
       "  PRO24-CB,\n",
       "  PRO24-CG,\n",
       "  PRO24-CD,\n",
       "  LEU25-N,\n",
       "  LEU25-CA,\n",
       "  LEU25-C,\n",
       "  LEU25-O,\n",
       "  LEU25-CB,\n",
       "  LEU25-CG,\n",
       "  LEU25-CD1,\n",
       "  LEU25-CD2,\n",
       "  ILE26-N,\n",
       "  ILE26-CA,\n",
       "  ILE26-C,\n",
       "  ILE26-O,\n",
       "  ILE26-CB,\n",
       "  ILE26-CG1,\n",
       "  ILE26-CG2,\n",
       "  ILE26-CD1,\n",
       "  GLU27-N,\n",
       "  GLU27-CA,\n",
       "  GLU27-C,\n",
       "  GLU27-O,\n",
       "  GLU27-CB,\n",
       "  GLU27-CG,\n",
       "  GLU27-CD,\n",
       "  GLU27-OE1,\n",
       "  GLU27-OE2,\n",
       "  THR28-N,\n",
       "  THR28-CA,\n",
       "  THR28-C,\n",
       "  THR28-O,\n",
       "  THR28-CB,\n",
       "  THR28-OG1,\n",
       "  THR28-CG2,\n",
       "  LEU29-N,\n",
       "  LEU29-CA,\n",
       "  LEU29-C,\n",
       "  LEU29-O,\n",
       "  LEU29-CB,\n",
       "  LEU29-CG,\n",
       "  LEU29-CD1,\n",
       "  LEU29-CD2,\n",
       "  ASN30-N,\n",
       "  ASN30-CA,\n",
       "  ASN30-C,\n",
       "  ASN30-O,\n",
       "  ASN30-CB,\n",
       "  ASN30-CG,\n",
       "  ASN30-OD1,\n",
       "  ASN30-ND2,\n",
       "  ALA31-N,\n",
       "  ALA31-CA,\n",
       "  ALA31-C,\n",
       "  ALA31-O,\n",
       "  ALA31-CB,\n",
       "  ALA32-N,\n",
       "  ALA32-CA,\n",
       "  ALA32-C,\n",
       "  ALA32-O,\n",
       "  ALA32-CB,\n",
       "  THR33-N,\n",
       "  THR33-CA,\n",
       "  THR33-C,\n",
       "  THR33-O,\n",
       "  THR33-CB,\n",
       "  THR33-OG1,\n",
       "  THR33-CG2,\n",
       "  PHE34-N,\n",
       "  PHE34-CA,\n",
       "  PHE34-C,\n",
       "  PHE34-O,\n",
       "  PHE34-CB,\n",
       "  PHE34-CG,\n",
       "  PHE34-CD1,\n",
       "  PHE34-CD2,\n",
       "  PHE34-CE1,\n",
       "  PHE34-CE2,\n",
       "  PHE34-CZ,\n",
       "  ASP35-N,\n",
       "  ASP35-CA,\n",
       "  ASP35-C,\n",
       "  ASP35-O,\n",
       "  ASP35-CB,\n",
       "  ASP35-CG,\n",
       "  ASP35-OD1,\n",
       "  ASP35-OD2,\n",
       "  HIS36-N,\n",
       "  HIS36-CA,\n",
       "  HIS36-C,\n",
       "  HIS36-O,\n",
       "  HIS36-CB,\n",
       "  HIS36-CG,\n",
       "  HIS36-ND1,\n",
       "  HIS36-CD2,\n",
       "  HIS36-CE1,\n",
       "  HIS36-NE2,\n",
       "  ASP37-N,\n",
       "  ASP37-CA,\n",
       "  ASP37-C,\n",
       "  ASP37-O,\n",
       "  ASP37-CB,\n",
       "  ASP37-CG,\n",
       "  ASP37-OD1,\n",
       "  ASP37-OD2,\n",
       "  VAL38-N,\n",
       "  VAL38-CA,\n",
       "  VAL38-C,\n",
       "  VAL38-O,\n",
       "  VAL38-CB,\n",
       "  VAL38-CG1,\n",
       "  VAL38-CG2,\n",
       "  GLN39-N,\n",
       "  GLN39-CA,\n",
       "  GLN39-C,\n",
       "  GLN39-O,\n",
       "  GLN39-CB,\n",
       "  GLN39-CG,\n",
       "  GLN39-CD,\n",
       "  GLN39-OE1,\n",
       "  GLN39-NE2,\n",
       "  CYS40-N,\n",
       "  CYS40-CA,\n",
       "  CYS40-C,\n",
       "  CYS40-O,\n",
       "  CYS40-CB,\n",
       "  CYS40-SG,\n",
       "  VAL41-N,\n",
       "  VAL41-CA,\n",
       "  VAL41-C,\n",
       "  VAL41-O,\n",
       "  VAL41-CB,\n",
       "  VAL41-CG1,\n",
       "  VAL41-CG2,\n",
       "  VAL42-N,\n",
       "  VAL42-CA,\n",
       "  VAL42-C,\n",
       "  VAL42-O,\n",
       "  VAL42-CB,\n",
       "  VAL42-CG1,\n",
       "  VAL42-CG2,\n",
       "  ALA43-N,\n",
       "  ALA43-CA,\n",
       "  ALA43-C,\n",
       "  ALA43-O,\n",
       "  ALA43-CB,\n",
       "  PRO44-N,\n",
       "  PRO44-CA,\n",
       "  PRO44-C,\n",
       "  PRO44-O,\n",
       "  PRO44-CB,\n",
       "  PRO44-CG,\n",
       "  PRO44-CD,\n",
       "  THR45-N,\n",
       "  THR45-CA,\n",
       "  THR45-C,\n",
       "  THR45-O,\n",
       "  THR45-CB,\n",
       "  THR45-OG1,\n",
       "  THR45-CG2,\n",
       "  PHE46-N,\n",
       "  PHE46-CA,\n",
       "  PHE46-C,\n",
       "  PHE46-O,\n",
       "  PHE46-CB,\n",
       "  PHE46-CG,\n",
       "  PHE46-CD1,\n",
       "  PHE46-CD2,\n",
       "  PHE46-CE1,\n",
       "  PHE46-CE2,\n",
       "  PHE46-CZ,\n",
       "  LEU47-N,\n",
       "  LEU47-CA,\n",
       "  LEU47-C,\n",
       "  LEU47-O,\n",
       "  LEU47-CB,\n",
       "  LEU47-CG,\n",
       "  LEU47-CD1,\n",
       "  LEU47-CD2,\n",
       "  HIS48-N,\n",
       "  HIS48-CA,\n",
       "  HIS48-C,\n",
       "  HIS48-O,\n",
       "  HIS48-CB,\n",
       "  HIS48-CG,\n",
       "  HIS48-ND1,\n",
       "  HIS48-CD2,\n",
       "  HIS48-CE1,\n",
       "  HIS48-NE2,\n",
       "  ILE49-N,\n",
       "  ILE49-CA,\n",
       "  ILE49-C,\n",
       "  ILE49-O,\n",
       "  ILE49-CB,\n",
       "  ILE49-CG1,\n",
       "  ILE49-CG2,\n",
       "  ILE49-CD1,\n",
       "  PRO50-N,\n",
       "  PRO50-CA,\n",
       "  PRO50-C,\n",
       "  PRO50-O,\n",
       "  PRO50-CB,\n",
       "  PRO50-CG,\n",
       "  PRO50-CD,\n",
       "  MET51-N,\n",
       "  MET51-CA,\n",
       "  MET51-C,\n",
       "  MET51-O,\n",
       "  MET51-CB,\n",
       "  MET51-CG,\n",
       "  MET51-SD,\n",
       "  MET51-CE,\n",
       "  THR52-N,\n",
       "  THR52-CA,\n",
       "  THR52-C,\n",
       "  THR52-O,\n",
       "  THR52-CB,\n",
       "  THR52-OG1,\n",
       "  THR52-CG2,\n",
       "  LYS53-N,\n",
       "  LYS53-CA,\n",
       "  LYS53-C,\n",
       "  LYS53-O,\n",
       "  LYS53-CB,\n",
       "  LYS53-CG,\n",
       "  LYS53-CD,\n",
       "  LYS53-CE,\n",
       "  LYS53-NZ,\n",
       "  ALA54-N,\n",
       "  ALA54-CA,\n",
       "  ALA54-C,\n",
       "  ALA54-O,\n",
       "  ALA54-CB,\n",
       "  ARG55-N,\n",
       "  ARG55-CA,\n",
       "  ARG55-C,\n",
       "  ARG55-O,\n",
       "  ARG55-CB,\n",
       "  ARG55-CG,\n",
       "  ARG55-CD,\n",
       "  ARG55-NE,\n",
       "  ARG55-CZ,\n",
       "  ARG55-NH1,\n",
       "  ARG55-NH2,\n",
       "  LEU56-N,\n",
       "  LEU56-CA,\n",
       "  LEU56-C,\n",
       "  LEU56-O,\n",
       "  LEU56-CB,\n",
       "  LEU56-CG,\n",
       "  LEU56-CD1,\n",
       "  LEU56-CD2,\n",
       "  THR57-N,\n",
       "  THR57-CA,\n",
       "  THR57-C,\n",
       "  THR57-O,\n",
       "  THR57-CB,\n",
       "  THR57-OG1,\n",
       "  THR57-CG2,\n",
       "  ASN58-N,\n",
       "  ASN58-CA,\n",
       "  ASN58-C,\n",
       "  ASN58-O,\n",
       "  ASN58-CB,\n",
       "  ASN58-CG,\n",
       "  ASN58-OD1,\n",
       "  ASN58-ND2,\n",
       "  PRO59-N,\n",
       "  PRO59-CA,\n",
       "  PRO59-C,\n",
       "  PRO59-O,\n",
       "  PRO59-CB,\n",
       "  PRO59-CG,\n",
       "  PRO59-CD,\n",
       "  LYS60-N,\n",
       "  LYS60-CA,\n",
       "  LYS60-C,\n",
       "  LYS60-O,\n",
       "  LYS60-CB,\n",
       "  LYS60-CG,\n",
       "  LYS60-CD,\n",
       "  LYS60-CE,\n",
       "  LYS60-NZ,\n",
       "  PHE61-N,\n",
       "  PHE61-CA,\n",
       "  PHE61-C,\n",
       "  PHE61-O,\n",
       "  PHE61-CB,\n",
       "  PHE61-CG,\n",
       "  PHE61-CD1,\n",
       "  PHE61-CD2,\n",
       "  PHE61-CE1,\n",
       "  PHE61-CE2,\n",
       "  PHE61-CZ,\n",
       "  GLN62-N,\n",
       "  GLN62-CA,\n",
       "  GLN62-C,\n",
       "  GLN62-O,\n",
       "  GLN62-CB,\n",
       "  GLN62-CG,\n",
       "  GLN62-CD,\n",
       "  GLN62-OE1,\n",
       "  GLN62-NE2,\n",
       "  ILE63-N,\n",
       "  ILE63-CA,\n",
       "  ILE63-C,\n",
       "  ILE63-O,\n",
       "  ILE63-CB,\n",
       "  ILE63-CG1,\n",
       "  ILE63-CG2,\n",
       "  ILE63-CD1,\n",
       "  ALA64-N,\n",
       "  ALA64-CA,\n",
       "  ALA64-C,\n",
       "  ALA64-O,\n",
       "  ALA64-CB,\n",
       "  ALA65-N,\n",
       "  ALA65-CA,\n",
       "  ALA65-C,\n",
       "  ALA65-O,\n",
       "  ALA65-CB,\n",
       "  GLN66-N,\n",
       "  GLN66-CA,\n",
       "  GLN66-C,\n",
       "  GLN66-O,\n",
       "  GLN66-CB,\n",
       "  GLN66-CG,\n",
       "  GLN66-CD,\n",
       "  GLN66-OE1,\n",
       "  GLN66-NE2,\n",
       "  ASN67-N,\n",
       "  ASN67-CA,\n",
       "  ASN67-C,\n",
       "  ASN67-O,\n",
       "  ASN67-CB,\n",
       "  ASN67-CG,\n",
       "  ASN67-OD1,\n",
       "  ASN67-ND2,\n",
       "  ALA68-N,\n",
       "  ALA68-CA,\n",
       "  ALA68-C,\n",
       "  ALA68-O,\n",
       "  ALA68-CB,\n",
       "  ILE69-N,\n",
       "  ILE69-CA,\n",
       "  ILE69-C,\n",
       "  ILE69-O,\n",
       "  ILE69-CB,\n",
       "  ILE69-CG1,\n",
       "  ILE69-CG2,\n",
       "  ILE69-CD1,\n",
       "  THR70-N,\n",
       "  THR70-CA,\n",
       "  THR70-C,\n",
       "  THR70-O,\n",
       "  THR70-CB,\n",
       "  THR70-OG1,\n",
       "  THR70-CG2,\n",
       "  ARG71-N,\n",
       "  ARG71-CA,\n",
       "  ARG71-C,\n",
       "  ARG71-O,\n",
       "  ARG71-CB,\n",
       "  ARG71-CG,\n",
       "  ARG71-CD,\n",
       "  ARG71-NE,\n",
       "  ARG71-CZ,\n",
       "  ARG71-NH1,\n",
       "  ARG71-NH2,\n",
       "  SER72-N,\n",
       "  SER72-CA,\n",
       "  SER72-C,\n",
       "  SER72-O,\n",
       "  SER72-CB,\n",
       "  SER72-OG,\n",
       "  GLY73-N,\n",
       "  GLY73-CA,\n",
       "  GLY73-C,\n",
       "  GLY73-O,\n",
       "  ALA74-N,\n",
       "  ALA74-CA,\n",
       "  ALA74-C,\n",
       "  ALA74-O,\n",
       "  ALA74-CB,\n",
       "  PHE75-N,\n",
       "  PHE75-CA,\n",
       "  PHE75-C,\n",
       "  PHE75-O,\n",
       "  PHE75-CB,\n",
       "  PHE75-CG,\n",
       "  PHE75-CD1,\n",
       "  PHE75-CD2,\n",
       "  PHE75-CE1,\n",
       "  PHE75-CE2,\n",
       "  PHE75-CZ,\n",
       "  THR76-N,\n",
       "  THR76-CA,\n",
       "  THR76-C,\n",
       "  THR76-O,\n",
       "  THR76-CB,\n",
       "  THR76-OG1,\n",
       "  THR76-CG2,\n",
       "  GLY77-N,\n",
       "  GLY77-CA,\n",
       "  GLY77-C,\n",
       "  GLY77-O,\n",
       "  GLU78-N,\n",
       "  GLU78-CA,\n",
       "  GLU78-C,\n",
       "  GLU78-O,\n",
       "  GLU78-CB,\n",
       "  GLU78-CG,\n",
       "  GLU78-CD,\n",
       "  GLU78-OE1,\n",
       "  GLU78-OE2,\n",
       "  VAL79-N,\n",
       "  VAL79-CA,\n",
       "  VAL79-C,\n",
       "  VAL79-O,\n",
       "  VAL79-CB,\n",
       "  VAL79-CG1,\n",
       "  VAL79-CG2,\n",
       "  SER80-N,\n",
       "  SER80-CA,\n",
       "  SER80-C,\n",
       "  SER80-O,\n",
       "  SER80-CB,\n",
       "  SER80-OG,\n",
       "  LEU81-N,\n",
       "  LEU81-CA,\n",
       "  LEU81-C,\n",
       "  LEU81-O,\n",
       "  LEU81-CB,\n",
       "  LEU81-CG,\n",
       "  LEU81-CD1,\n",
       "  LEU81-CD2,\n",
       "  GLN82-N,\n",
       "  GLN82-CA,\n",
       "  GLN82-C,\n",
       "  GLN82-O,\n",
       "  GLN82-CB,\n",
       "  GLN82-CG,\n",
       "  GLN82-CD,\n",
       "  GLN82-OE1,\n",
       "  GLN82-NE2,\n",
       "  ILE83-N,\n",
       "  ILE83-CA,\n",
       "  ILE83-C,\n",
       "  ILE83-O,\n",
       "  ILE83-CB,\n",
       "  ILE83-CG1,\n",
       "  ILE83-CG2,\n",
       "  ILE83-CD1,\n",
       "  LEU84-N,\n",
       "  LEU84-CA,\n",
       "  LEU84-C,\n",
       "  LEU84-O,\n",
       "  LEU84-CB,\n",
       "  LEU84-CG,\n",
       "  LEU84-CD1,\n",
       "  LEU84-CD2,\n",
       "  LYS85-N,\n",
       "  LYS85-CA,\n",
       "  LYS85-C,\n",
       "  LYS85-O,\n",
       "  LYS85-CB,\n",
       "  LYS85-CG,\n",
       "  LYS85-CD,\n",
       "  LYS85-CE,\n",
       "  LYS85-NZ,\n",
       "  ASP86-N,\n",
       "  ASP86-CA,\n",
       "  ASP86-C,\n",
       "  ASP86-O,\n",
       "  ASP86-CB,\n",
       "  ASP86-CG,\n",
       "  ASP86-OD1,\n",
       "  ASP86-OD2,\n",
       "  TYR87-N,\n",
       "  TYR87-CA,\n",
       "  TYR87-C,\n",
       "  TYR87-O,\n",
       "  TYR87-CB,\n",
       "  TYR87-CG,\n",
       "  TYR87-CD1,\n",
       "  TYR87-CD2,\n",
       "  TYR87-CE1,\n",
       "  TYR87-CE2,\n",
       "  TYR87-CZ,\n",
       "  TYR87-OH,\n",
       "  GLY88-N,\n",
       "  GLY88-CA,\n",
       "  GLY88-C,\n",
       "  GLY88-O,\n",
       "  ILE89-N,\n",
       "  ILE89-CA,\n",
       "  ILE89-C,\n",
       "  ILE89-O,\n",
       "  ILE89-CB,\n",
       "  ILE89-CG1,\n",
       "  ILE89-CG2,\n",
       "  ILE89-CD1,\n",
       "  SER90-N,\n",
       "  SER90-CA,\n",
       "  SER90-C,\n",
       "  SER90-O,\n",
       "  SER90-CB,\n",
       "  SER90-OG,\n",
       "  TRP91-N,\n",
       "  TRP91-CA,\n",
       "  TRP91-C,\n",
       "  TRP91-O,\n",
       "  TRP91-CB,\n",
       "  TRP91-CG,\n",
       "  TRP91-CD1,\n",
       "  TRP91-CD2,\n",
       "  TRP91-NE1,\n",
       "  TRP91-CE2,\n",
       "  TRP91-CE3,\n",
       "  TRP91-CZ2,\n",
       "  TRP91-CZ3,\n",
       "  TRP91-CH2,\n",
       "  VAL92-N,\n",
       "  VAL92-CA,\n",
       "  VAL92-C,\n",
       "  VAL92-O,\n",
       "  VAL92-CB,\n",
       "  VAL92-CG1,\n",
       "  VAL92-CG2,\n",
       "  VAL93-N,\n",
       "  VAL93-CA,\n",
       "  VAL93-C,\n",
       "  VAL93-O,\n",
       "  VAL93-CB,\n",
       "  VAL93-CG1,\n",
       "  VAL93-CG2,\n",
       "  LEU94-N,\n",
       "  LEU94-CA,\n",
       "  LEU94-C,\n",
       "  LEU94-O,\n",
       "  LEU94-CB,\n",
       "  LEU94-CG,\n",
       "  LEU94-CD1,\n",
       "  LEU94-CD2,\n",
       "  GLY95-N,\n",
       "  GLY95-CA,\n",
       "  GLY95-C,\n",
       "  GLY95-O,\n",
       "  HIS96-N,\n",
       "  HIS96-CA,\n",
       "  HIS96-C,\n",
       "  HIS96-O,\n",
       "  HIS96-CB,\n",
       "  HIS96-CG,\n",
       "  HIS96-ND1,\n",
       "  HIS96-CD2,\n",
       "  HIS96-CE1,\n",
       "  HIS96-NE2,\n",
       "  SER97-N,\n",
       "  SER97-CA,\n",
       "  SER97-C,\n",
       "  SER97-O,\n",
       "  SER97-CB,\n",
       "  SER97-OG,\n",
       "  GLU98-N,\n",
       "  GLU98-CA,\n",
       "  GLU98-C,\n",
       "  GLU98-O,\n",
       "  GLU98-CB,\n",
       "  GLU98-CG,\n",
       "  GLU98-CD,\n",
       "  GLU98-OE1,\n",
       "  GLU98-OE2,\n",
       "  ARG99-N,\n",
       "  ARG99-CA,\n",
       "  ARG99-C,\n",
       "  ARG99-O,\n",
       "  ARG99-CB,\n",
       "  ARG99-CG,\n",
       "  ARG99-CD,\n",
       "  ARG99-NE,\n",
       "  ARG99-CZ,\n",
       "  ARG99-NH1,\n",
       "  ARG99-NH2,\n",
       "  ARG100-N,\n",
       "  ARG100-CA,\n",
       "  ARG100-C,\n",
       "  ARG100-O,\n",
       "  ARG100-CB,\n",
       "  ARG100-CG,\n",
       "  ARG100-CD,\n",
       "  ARG100-NE,\n",
       "  ARG100-CZ,\n",
       "  ARG100-NH1,\n",
       "  ARG100-NH2,\n",
       "  LEU101-N,\n",
       "  LEU101-CA,\n",
       "  LEU101-C,\n",
       "  LEU101-O,\n",
       "  LEU101-CB,\n",
       "  LEU101-CG,\n",
       "  LEU101-CD1,\n",
       "  LEU101-CD2,\n",
       "  TYR102-N,\n",
       "  TYR102-CA,\n",
       "  TYR102-C,\n",
       "  TYR102-O,\n",
       "  TYR102-CB,\n",
       "  TYR102-CG,\n",
       "  TYR102-CD1,\n",
       "  TYR102-CD2,\n",
       "  TYR102-CE1,\n",
       "  TYR102-CE2,\n",
       "  TYR102-CZ,\n",
       "  TYR102-OH,\n",
       "  TYR103-N,\n",
       "  TYR103-CA,\n",
       "  TYR103-C,\n",
       "  TYR103-O,\n",
       "  TYR103-CB,\n",
       "  TYR103-CG,\n",
       "  TYR103-CD1,\n",
       "  TYR103-CD2,\n",
       "  TYR103-CE1,\n",
       "  TYR103-CE2,\n",
       "  TYR103-CZ,\n",
       "  TYR103-OH,\n",
       "  GLY104-N,\n",
       "  GLY104-CA,\n",
       "  GLY104-C,\n",
       "  GLY104-O,\n",
       "  GLU105-N,\n",
       "  GLU105-CA,\n",
       "  GLU105-C,\n",
       "  GLU105-O,\n",
       "  GLU105-CB,\n",
       "  GLU105-CG,\n",
       "  GLU105-CD,\n",
       "  GLU105-OE1,\n",
       "  GLU105-OE2,\n",
       "  THR106-N,\n",
       "  THR106-CA,\n",
       "  THR106-C,\n",
       "  THR106-O,\n",
       "  THR106-CB,\n",
       "  THR106-OG1,\n",
       "  THR106-CG2,\n",
       "  ASN107-N,\n",
       "  ASN107-CA,\n",
       "  ASN107-C,\n",
       "  ASN107-O,\n",
       "  ASN107-CB,\n",
       "  ASN107-CG,\n",
       "  ASN107-OD1,\n",
       "  ASN107-ND2,\n",
       "  GLU108-N,\n",
       "  GLU108-CA,\n",
       "  GLU108-C,\n",
       "  GLU108-O,\n",
       "  GLU108-CB,\n",
       "  GLU108-CG,\n",
       "  GLU108-CD,\n",
       "  GLU108-OE1,\n",
       "  GLU108-OE2,\n",
       "  ILE109-N,\n",
       "  ILE109-CA,\n",
       "  ILE109-C,\n",
       "  ILE109-O,\n",
       "  ILE109-CB,\n",
       "  ILE109-CG1,\n",
       "  ILE109-CG2,\n",
       "  ILE109-CD1,\n",
       "  VAL110-N,\n",
       "  VAL110-CA,\n",
       "  VAL110-C,\n",
       "  VAL110-O,\n",
       "  VAL110-CB,\n",
       "  VAL110-CG1,\n",
       "  VAL110-CG2,\n",
       "  ALA111-N,\n",
       "  ALA111-CA,\n",
       "  ALA111-C,\n",
       "  ALA111-O,\n",
       "  ALA111-CB,\n",
       "  GLU112-N,\n",
       "  GLU112-CA,\n",
       "  GLU112-C,\n",
       "  GLU112-O,\n",
       "  GLU112-CB,\n",
       "  GLU112-CG,\n",
       "  GLU112-CD,\n",
       "  GLU112-OE1,\n",
       "  GLU112-OE2,\n",
       "  LYS113-N,\n",
       "  LYS113-CA,\n",
       "  LYS113-C,\n",
       "  LYS113-O,\n",
       "  LYS113-CB,\n",
       "  LYS113-CG,\n",
       "  LYS113-CD,\n",
       "  LYS113-CE,\n",
       "  LYS113-NZ,\n",
       "  VAL114-N,\n",
       "  VAL114-CA,\n",
       "  VAL114-C,\n",
       "  VAL114-O,\n",
       "  VAL114-CB,\n",
       "  VAL114-CG1,\n",
       "  VAL114-CG2,\n",
       "  ALA115-N,\n",
       "  ALA115-CA,\n",
       "  ALA115-C,\n",
       "  ALA115-O,\n",
       "  ALA115-CB,\n",
       "  GLN116-N,\n",
       "  GLN116-CA,\n",
       "  GLN116-C,\n",
       "  GLN116-O,\n",
       "  GLN116-CB,\n",
       "  GLN116-CG,\n",
       "  GLN116-CD,\n",
       "  GLN116-OE1,\n",
       "  GLN116-NE2,\n",
       "  ALA117-N,\n",
       "  ALA117-CA,\n",
       "  ALA117-C,\n",
       "  ALA117-O,\n",
       "  ALA117-CB,\n",
       "  CYS118-N,\n",
       "  CYS118-CA,\n",
       "  CYS118-C,\n",
       "  CYS118-O,\n",
       "  CYS118-CB,\n",
       "  CYS118-SG,\n",
       "  ALA119-N,\n",
       "  ALA119-CA,\n",
       "  ALA119-C,\n",
       "  ALA119-O,\n",
       "  ALA119-CB,\n",
       "  ALA120-N,\n",
       "  ALA120-CA,\n",
       "  ALA120-C,\n",
       "  ALA120-O,\n",
       "  ALA120-CB,\n",
       "  GLY121-N,\n",
       "  GLY121-CA,\n",
       "  GLY121-C,\n",
       "  GLY121-O,\n",
       "  PHE122-N,\n",
       "  PHE122-CA,\n",
       "  PHE122-C,\n",
       "  PHE122-O,\n",
       "  PHE122-CB,\n",
       "  PHE122-CG,\n",
       "  PHE122-CD1,\n",
       "  PHE122-CD2,\n",
       "  PHE122-CE1,\n",
       "  PHE122-CE2,\n",
       "  PHE122-CZ,\n",
       "  HIS123-N,\n",
       "  HIS123-CA,\n",
       "  HIS123-C,\n",
       "  HIS123-O,\n",
       "  HIS123-CB,\n",
       "  HIS123-CG,\n",
       "  HIS123-ND1,\n",
       "  HIS123-CD2,\n",
       "  HIS123-CE1,\n",
       "  HIS123-NE2,\n",
       "  VAL124-N,\n",
       "  VAL124-CA,\n",
       "  VAL124-C,\n",
       "  VAL124-O,\n",
       "  VAL124-CB,\n",
       "  VAL124-CG1,\n",
       "  VAL124-CG2,\n",
       "  ILE125-N,\n",
       "  ILE125-CA,\n",
       "  ILE125-C,\n",
       "  ILE125-O,\n",
       "  ILE125-CB,\n",
       "  ILE125-CG1,\n",
       "  ILE125-CG2,\n",
       "  ILE125-CD1,\n",
       "  VAL126-N,\n",
       "  VAL126-CA,\n",
       "  VAL126-C,\n",
       "  VAL126-O,\n",
       "  VAL126-CB,\n",
       "  VAL126-CG1,\n",
       "  VAL126-CG2,\n",
       "  CYS127-N,\n",
       "  CYS127-CA,\n",
       "  CYS127-C,\n",
       "  CYS127-O,\n",
       "  CYS127-CB,\n",
       "  CYS127-SG,\n",
       "  VAL128-N,\n",
       "  VAL128-CA,\n",
       "  VAL128-C,\n",
       "  VAL128-O,\n",
       "  VAL128-CB,\n",
       "  VAL128-CG1,\n",
       "  VAL128-CG2,\n",
       "  GLY129-N,\n",
       "  GLY129-CA,\n",
       "  GLY129-C,\n",
       "  GLY129-O,\n",
       "  GLU130-N,\n",
       "  GLU130-CA,\n",
       "  GLU130-C,\n",
       "  GLU130-O,\n",
       "  GLU130-CB,\n",
       "  GLU130-CG,\n",
       "  GLU130-CD,\n",
       "  GLU130-OE1,\n",
       "  GLU130-OE2,\n",
       "  THR131-N,\n",
       "  THR131-CA,\n",
       "  THR131-C,\n",
       "  THR131-O,\n",
       "  THR131-CB,\n",
       "  THR131-OG1,\n",
       "  THR131-CG2,\n",
       "  ASN132-N,\n",
       "  ASN132-CA,\n",
       "  ASN132-C,\n",
       "  ASN132-O,\n",
       "  ASN132-CB,\n",
       "  ASN132-CG,\n",
       "  ASN132-OD1,\n",
       "  ASN132-ND2,\n",
       "  GLU133-N,\n",
       "  GLU133-CA,\n",
       "  GLU133-C,\n",
       "  GLU133-O,\n",
       "  GLU133-CB,\n",
       "  ...},\n",
       " {BTS401-C1,\n",
       "  BTS401-C2,\n",
       "  BTS401-C3A,\n",
       "  BTS401-C4,\n",
       "  BTS401-C5,\n",
       "  BTS401-C6,\n",
       "  BTS401-C7,\n",
       "  BTS401-C7A,\n",
       "  BTS401-C8,\n",
       "  BTS401-C9,\n",
       "  BTS401-N3,\n",
       "  BTS401-O2,\n",
       "  BTS401-O3,\n",
       "  BTS401-O4,\n",
       "  BTS401-S1,\n",
       "  BTS401-S2,\n",
       "  BTS401-S3}]"
      ]
     },
     "execution_count": 42,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "protein_no_water.topology.find_molecules()"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Podemos también extraer subconjuntos de átomos con ayuda de mdtraj. Vamos a suponer que el pdb contiene varias moléculas y sólo queremos trabajar con la proteína."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 68,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "array([   0,    1,    2, ..., 3815, 3816, 3817])"
      ]
     },
     "execution_count": 68,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "list_atoms = protein.topology.select('protein')\n",
    "list_atoms"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 69,
   "metadata": {},
   "outputs": [],
   "source": [
    "only_protein = protein.atom_slice(list_atoms)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "En adelante llamaré como `protein` a `only_protein`"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 70,
   "metadata": {},
   "outputs": [],
   "source": [
    "protein = only_protein"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 71,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "3818"
      ]
     },
     "execution_count": 71,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "protein.n_atoms"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## Representando sobre la proteína valores numéricos en código de color"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Por último veamos como podemos representar en código de color un atributo cuantificable de los residuos. En este ejemplo vamos a hacer dos representaciones según la exposición al solvente de átomos y residuos: "
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "### Exposición al solvente de los residuos\n",
    "\n",
    "Podemos calcular el area accesible al solvente según el método de Shrake y Rupley (https://doi.org/10.1016/0022-2836(73)90011-9) implementado por los desarrolladores de mdtraj en su librería: http://mdtraj.org/latest/examples/solvent-accessible-surface-area.html"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 72,
   "metadata": {},
   "outputs": [],
   "source": [
    "sasa_residues = md.shrake_rupley(protein,mode='residue')"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Las dimensiones de la salida son: [índice_frame, índice_residue]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 73,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "(1, 500)"
      ]
     },
     "execution_count": 73,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "sasa_residues.shape"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Ahora representamos estos valores en código de color con ayuda de la librería NGLview. Para ello, y dado que a fecha de hoy NGLview no tiene un método que nos ayude, vamos a necesitar programar dos funciones auxiliares que nos permitan elegir la escala de color y el gradiente: "
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 74,
   "metadata": {},
   "outputs": [],
   "source": [
    "def rgb2hex(rgb):\n",
    "    \n",
    "    r = int(rgb[0]) ; g = int(rgb[1]) ; b = int(rgb[2])\n",
    "    hex = \"0x{:02x}{:02x}{:02x}\".format(r,g,b)\n",
    "    return hex\n",
    "\n",
    "def colorscale2hex(values,color_min=[255,255,255],color_max=[255,0,0],value_min=None,value_max=None,num_bins=254):\n",
    "    \n",
    "    if not value_min:\n",
    "        value_min=values.min()\n",
    "    if not value_max:\n",
    "        value_max=values.max()\n",
    "        \n",
    "    color_bin=(np.array(color_max)-np.array(color_min))/float(num_bins)\n",
    "    scale_bin=(value_max-value_min)/float(num_bins)\n",
    "    \n",
    "    colors_hex=[]\n",
    "    for val in values:\n",
    "        val_bin=(val-value_min)/scale_bin\n",
    "        rgb_from_val=(color_bin*val_bin).astype(int)+np.array(color_min)\n",
    "        colors_hex.append(rgb2hex(rgb_from_val))\n",
    "    \n",
    "    return colors_hex"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 75,
   "metadata": {},
   "outputs": [],
   "source": [
    "colors = colorscale2hex(sasa_residues[0],value_min=0.0,value_max=sasa_residues[0].max())"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Hemos traducido así cada valor numérico de sasa a un color:"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 76,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "ALA2 tiene una sasa de 1.2508988 y le corresponde el color 0xff5e5e\n",
      "SER3 tiene una sasa de 0.94352484 y le corresponde el color 0xff8686\n",
      "LYS4 tiene una sasa de 0.47758284 y le corresponde el color 0xffc2c2\n",
      "PRO5 tiene una sasa de 0.27766648 y le corresponde el color 0xffdcdc\n",
      "GLN6 tiene una sasa de 0.5817807 y le corresponde el color 0xffb4b4\n",
      "PRO7 tiene una sasa de 0.10189363 y le corresponde el color 0xfff2f2\n",
      "ILE8 tiene una sasa de 0.0 y le corresponde el color 0xffffff\n",
      "ALA9 tiene una sasa de 0.012579462 y le corresponde el color 0xfffefe\n",
      "ALA10 tiene una sasa de 0.018869191 y le corresponde el color 0xfffdfd\n",
      "ALA11 tiene una sasa de 0.019399282 y le corresponde el color 0xfffdfd\n",
      "ASN12 tiene una sasa de 0.04194304 y le corresponde el color 0xfffafa\n",
      "TRP13 tiene una sasa de 0.05319981 y le corresponde el color 0xfff9f9\n",
      "LYS14 tiene una sasa de 0.23989892 y le corresponde el color 0xffe1e1\n",
      "CYS15 tiene una sasa de 0.0 y le corresponde el color 0xffffff\n",
      "ASN16 tiene una sasa de 0.47018752 y le corresponde el color 0xffc3c3\n",
      "GLY17 tiene una sasa de 0.16280323 y le corresponde el color 0xffeaea\n",
      "SER18 tiene una sasa de 0.1715362 y le corresponde el color 0xffe9e9\n",
      "GLU19 tiene una sasa de 0.74023485 y le corresponde el color 0xffa0a0\n",
      "SER20 tiene una sasa de 0.938174 y le corresponde el color 0xff8686\n",
      "LEU21 tiene una sasa de 0.72513705 y le corresponde el color 0xffa2a2\n",
      "LEU22 tiene una sasa de 0.0 y le corresponde el color 0xffffff\n",
      "VAL23 tiene una sasa de 0.43776524 y le corresponde el color 0xffc7c7\n",
      "PRO24 tiene una sasa de 0.7128972 y le corresponde el color 0xffa4a4\n",
      "LEU25 tiene una sasa de 0.1995622 y le corresponde el color 0xffe6e6\n",
      "ILE26 tiene una sasa de 0.0075476766 y le corresponde el color 0xffffff\n",
      "GLU27 tiene una sasa de 0.90387493 y le corresponde el color 0xff8b8b\n",
      "THR28 tiene una sasa de 0.6128974 y le corresponde el color 0xffb0b0\n",
      "LEU29 tiene una sasa de 0.10315158 y le corresponde el color 0xfff2f2\n",
      "ASN30 tiene una sasa de 0.38585645 y le corresponde el color 0xffcece\n",
      "ALA31 tiene una sasa de 0.79923576 y le corresponde el color 0xff9898\n",
      "ALA32 tiene una sasa de 0.15183459 y le corresponde el color 0xffecec\n",
      "THR33 tiene una sasa de 1.0818849 y le corresponde el color 0xff7474\n",
      "PHE34 tiene una sasa de 0.20301749 y le corresponde el color 0xffe5e5\n",
      "ASP35 tiene una sasa de 1.606358 y le corresponde el color 0xff3030\n",
      "HIS36 tiene una sasa de 0.344601 y le corresponde el color 0xffd3d3\n",
      "ASP37 tiene una sasa de 0.9849776 y le corresponde el color 0xff8080\n",
      "VAL38 tiene una sasa de 0.041295815 y le corresponde el color 0xfffafa\n",
      "GLN39 tiene una sasa de 0.33961365 y le corresponde el color 0xffd4d4\n",
      "CYS40 tiene una sasa de 0.0 y le corresponde el color 0xffffff\n",
      "VAL41 tiene una sasa de 0.020127138 y le corresponde el color 0xfffdfd\n",
      "VAL42 tiene una sasa de 0.010063569 y le corresponde el color 0xfffefe\n",
      "ALA43 tiene una sasa de 0.018869191 y le corresponde el color 0xfffdfd\n",
      "PRO44 tiene una sasa de 0.004606256 y le corresponde el color 0xffffff\n",
      "THR45 tiene una sasa de 0.02869518 y le corresponde el color 0xfffcfc\n",
      "PHE46 tiene una sasa de 0.107184276 y le corresponde el color 0xfff2f2\n",
      "LEU47 tiene una sasa de 0.014509341 y le corresponde el color 0xfffefe\n",
      "HIS48 tiene una sasa de 0.027339714 y le corresponde el color 0xfffcfc\n",
      "ILE49 tiene una sasa de 0.0 y le corresponde el color 0xffffff\n",
      "PRO50 tiene una sasa de 0.14625408 y le corresponde el color 0xffeded\n",
      "MET51 tiene una sasa de 0.3210086 y le corresponde el color 0xffd6d6\n",
      "THR52 tiene una sasa de 0.008805623 y le corresponde el color 0xfffefe\n",
      "LYS53 tiene una sasa de 0.9357643 y le corresponde el color 0xff8787\n",
      "ALA54 tiene una sasa de 0.8390155 y le corresponde el color 0xff9393\n",
      "ARG55 tiene una sasa de 0.9887055 y le corresponde el color 0xff8080\n",
      "LEU56 tiene una sasa de 0.26280296 y le corresponde el color 0xffdede\n",
      "THR57 tiene una sasa de 0.9758461 y le corresponde el color 0xff8282\n",
      "ASN58 tiene una sasa de 0.14276381 y le corresponde el color 0xffeded\n",
      "PRO59 tiene una sasa de 1.2268939 y le corresponde el color 0xff6161\n",
      "LYS60 tiene una sasa de 0.6422325 y le corresponde el color 0xffadad\n",
      "PHE61 tiene una sasa de 0.18153656 y le corresponde el color 0xffe8e8\n",
      "GLN62 tiene una sasa de 0.67798483 y le corresponde el color 0xffa8a8\n",
      "ILE63 tiene una sasa de 0.16726336 y le corresponde el color 0xffeaea\n",
      "ALA64 tiene una sasa de 0.0050317845 y le corresponde el color 0xffffff\n",
      "ALA65 tiene una sasa de 0.0 y le corresponde el color 0xffffff\n",
      "GLN66 tiene una sasa de 0.044247933 y le corresponde el color 0xfffafa\n",
      "ASN67 tiene una sasa de 0.029548869 y le corresponde el color 0xfffcfc\n",
      "ALA68 tiene una sasa de 0.011444718 y le corresponde el color 0xfffefe\n",
      "ILE69 tiene una sasa de 0.17611244 y le corresponde el color 0xffe9e9\n",
      "THR70 tiene una sasa de 0.5728094 y le corresponde el color 0xffb6b6\n",
      "ARG71 tiene una sasa de 1.6111674 y le corresponde el color 0xff3030\n",
      "SER72 tiene una sasa de 0.41331068 y le corresponde el color 0xffcaca\n",
      "GLY73 tiene una sasa de 0.13711613 y le corresponde el color 0xffeeee\n",
      "ALA74 tiene una sasa de 0.45100424 y le corresponde el color 0xffc5c5\n",
      "PHE75 tiene una sasa de 0.5044364 y le corresponde el color 0xffbebe\n",
      "THR76 tiene una sasa de 0.0025158923 y le corresponde el color 0xffffff\n",
      "GLY77 tiene una sasa de 0.101195775 y le corresponde el color 0xfff2f2\n",
      "GLU78 tiene una sasa de 0.12711255 y le corresponde el color 0xffefef\n",
      "VAL79 tiene una sasa de 0.011441184 y le corresponde el color 0xfffefe\n",
      "SER80 tiene una sasa de 0.0012579461 y le corresponde el color 0xffffff\n",
      "LEU81 tiene una sasa de 0.04528606 y le corresponde el color 0xfffafa\n",
      "GLN82 tiene una sasa de 0.9173016 y le corresponde el color 0xff8989\n",
      "ILE83 tiene una sasa de 0.035345692 y le corresponde el color 0xfffbfb\n",
      "LEU84 tiene una sasa de 0.0 y le corresponde el color 0xffffff\n",
      "LYS85 tiene una sasa de 0.99827695 y le corresponde el color 0xff7f7f\n",
      "ASP86 tiene una sasa de 0.94343543 y le corresponde el color 0xff8686\n",
      "TYR87 tiene una sasa de 0.58961713 y le corresponde el color 0xffb3b3\n",
      "GLY88 tiene una sasa de 0.4739215 y le corresponde el color 0xffc2c2\n",
      "ILE89 tiene una sasa de 0.056693498 y le corresponde el color 0xfff8f8\n",
      "SER90 tiene una sasa de 0.4182601 y le corresponde el color 0xffcaca\n",
      "TRP91 tiene una sasa de 0.09241782 y le corresponde el color 0xfff4f4\n",
      "VAL92 tiene una sasa de 0.004794202 y le corresponde el color 0xffffff\n",
      "VAL93 tiene una sasa de 0.038145274 y le corresponde el color 0xfffbfb\n",
      "LEU94 tiene una sasa de 0.010063569 y le corresponde el color 0xfffefe\n",
      "GLY95 tiene una sasa de 0.012438497 y le corresponde el color 0xfffefe\n",
      "HIS96 tiene una sasa de 0.017562486 y le corresponde el color 0xfffdfd\n",
      "SER97 tiene una sasa de 0.1514171 y le corresponde el color 0xffecec\n",
      "GLU98 tiene una sasa de 0.09639904 y le corresponde el color 0xfff3f3\n",
      "ARG99 tiene una sasa de 0.09550017 y le corresponde el color 0xfff3f3\n",
      "ARG100 tiene una sasa de 0.37601283 y le corresponde el color 0xffcfcf\n",
      "LEU101 tiene una sasa de 0.98208725 y le corresponde el color 0xff8181\n",
      "TYR102 tiene una sasa de 1.2926217 y le corresponde el color 0xff5959\n",
      "TYR103 tiene una sasa de 0.6607208 y le corresponde el color 0xffaaaa\n",
      "GLY104 tiene una sasa de 0.49511367 y le corresponde el color 0xffc0c0\n",
      "GLU105 tiene una sasa de 0.10344663 y le corresponde el color 0xfff2f2\n",
      "THR106 tiene una sasa de 0.72850406 y le corresponde el color 0xffa2a2\n",
      "ASN107 tiene una sasa de 0.5036596 y le corresponde el color 0xffbfbf\n",
      "GLU108 tiene una sasa de 0.9220972 y le corresponde el color 0xff8989\n",
      "ILE109 tiene una sasa de 0.6309216 y le corresponde el color 0xffaeae\n",
      "VAL110 tiene una sasa de 0.0037738383 y le corresponde el color 0xffffff\n",
      "ALA111 tiene una sasa de 0.0 y le corresponde el color 0xffffff\n",
      "GLU112 tiene una sasa de 0.8914114 y le corresponde el color 0xff8c8c\n",
      "LYS113 tiene una sasa de 0.16255517 y le corresponde el color 0xffebeb\n",
      "VAL114 tiene una sasa de 0.0 y le corresponde el color 0xffffff\n",
      "ALA115 tiene una sasa de 0.25521395 y le corresponde el color 0xffdfdf\n",
      "GLN116 tiene una sasa de 0.79497755 y le corresponde el color 0xff9999\n",
      "ALA117 tiene una sasa de 0.0 y le corresponde el color 0xffffff\n",
      "CYS118 tiene una sasa de 0.034920163 y le corresponde el color 0xfffbfb\n",
      "ALA119 tiene una sasa de 0.812814 y le corresponde el color 0xff9797\n",
      "ALA120 tiene una sasa de 0.19572087 y le corresponde el color 0xffe6e6\n",
      "GLY121 tiene una sasa de 0.38879976 y le corresponde el color 0xffcdcd\n",
      "PHE122 tiene una sasa de 0.026416868 y le corresponde el color 0xfffcfc\n",
      "HIS123 tiene una sasa de 0.5352237 y le corresponde el color 0xffbaba\n",
      "VAL124 tiene una sasa de 0.0 y le corresponde el color 0xffffff\n",
      "ILE125 tiene una sasa de 0.013837407 y le corresponde el color 0xfffefe\n",
      "VAL126 tiene una sasa de 0.008805622 y le corresponde el color 0xfffefe\n",
      "CYS127 tiene una sasa de 0.0327066 y le corresponde el color 0xfffbfb\n",
      "VAL128 tiene una sasa de 0.063711084 y le corresponde el color 0xfff7f7\n",
      "GLY129 tiene una sasa de 0.10352901 y le corresponde el color 0xfff2f2\n",
      "GLU130 tiene una sasa de 0.0 y le corresponde el color 0xffffff\n",
      "THR131 tiene una sasa de 0.40453994 y le corresponde el color 0xffcbcb\n",
      "ASN132 tiene una sasa de 0.77488625 y le corresponde el color 0xff9c9c\n",
      "GLU133 tiene una sasa de 1.4043654 y le corresponde el color 0xff4a4a\n",
      "GLU134 tiene una sasa de 0.563972 y le corresponde el color 0xffb7b7\n",
      "ARG135 tiene una sasa de 0.65602344 y le corresponde el color 0xffabab\n",
      "GLU136 tiene una sasa de 1.3739035 y le corresponde el color 0xff4e4e\n",
      "ALA137 tiene una sasa de 0.6902759 y le corresponde el color 0xffa6a6\n",
      "GLY138 tiene una sasa de 0.56836224 y le corresponde el color 0xffb6b6\n",
      "ARG139 tiene una sasa de 1.2537928 y le corresponde el color 0xff5e5e\n",
      "THR140 tiene una sasa de 0.19927576 y le corresponde el color 0xffe6e6\n",
      "ALA141 tiene una sasa de 0.41167727 y le corresponde el color 0xffcaca\n",
      "ALA142 tiene una sasa de 0.44175804 y le corresponde el color 0xffc7c7\n",
      "VAL143 tiene una sasa de 0.27017915 y le corresponde el color 0xffdddd\n",
      "VAL144 tiene una sasa de 0.0012579461 y le corresponde el color 0xffffff\n",
      "LEU145 tiene una sasa de 0.41719395 y le corresponde el color 0xffcaca\n",
      "THR146 tiene una sasa de 0.758398 y le corresponde el color 0xff9e9e\n",
      "GLN147 tiene una sasa de 0.16366418 y le corresponde el color 0xffeaea\n",
      "LEU148 tiene una sasa de 0.020127138 y le corresponde el color 0xfffdfd\n",
      "ALA149 tiene una sasa de 0.2086772 y le corresponde el color 0xffe5e5\n",
      "ALA150 tiene una sasa de 0.17037234 y le corresponde el color 0xffeaea\n",
      "VAL151 tiene una sasa de 0.037738383 y le corresponde el color 0xfffbfb\n",
      "ALA152 tiene una sasa de 0.18111831 y le corresponde el color 0xffe8e8\n",
      "GLN153 tiene una sasa de 1.5311012 y le corresponde el color 0xff3a3a\n",
      "LYS154 tiene una sasa de 0.8362285 y le corresponde el color 0xff9494\n",
      "LEU155 tiene una sasa de 0.25511345 y le corresponde el color 0xffdfdf\n",
      "SER156 tiene una sasa de 0.58163613 y le corresponde el color 0xffb4b4\n",
      "LYS157 tiene una sasa de 0.48719913 y le corresponde el color 0xffc1c1\n",
      "GLU158 tiene una sasa de 1.2916733 y le corresponde el color 0xff5959\n",
      "ALA159 tiene una sasa de 0.05750915 y le corresponde el color 0xfff8f8\n",
      "TRP160 tiene una sasa de 0.13891728 y le corresponde el color 0xffeeee\n",
      "SER161 tiene una sasa de 0.82907337 y le corresponde el color 0xff9595\n",
      "ARG162 tiene una sasa de 0.62036157 y le corresponde el color 0xffafaf\n",
      "VAL163 tiene una sasa de 0.041456297 y le corresponde el color 0xfffafa\n",
      "VAL164 tiene una sasa de 0.0037738383 y le corresponde el color 0xffffff\n",
      "ILE165 tiene una sasa de 0.026416868 y le corresponde el color 0xfffcfc\n",
      "ALA166 tiene una sasa de 0.0 y le corresponde el color 0xffffff\n",
      "TYR167 tiene una sasa de 0.00823825 y le corresponde el color 0xfffefe\n",
      "GLU168 tiene una sasa de 0.14638864 y le corresponde el color 0xffeded\n",
      "PRO169 tiene una sasa de 0.0012579461 y le corresponde el color 0xffffff\n",
      "VAL170 tiene una sasa de 0.35907474 y le corresponde el color 0xffd1d1\n",
      "TRP171 tiene una sasa de 0.46311906 y le corresponde el color 0xffc4c4\n",
      "ALA172 tiene una sasa de 0.0 y le corresponde el color 0xffffff\n",
      "ILE173 tiene una sasa de 0.32508427 y le corresponde el color 0xffd6d6\n",
      "GLY174 tiene una sasa de 0.8118627 y le corresponde el color 0xff9797\n",
      "THR175 tiene una sasa de 0.80978584 y le corresponde el color 0xff9797\n",
      "GLY176 tiene una sasa de 0.7126233 y le corresponde el color 0xffa4a4\n",
      "LYS177 tiene una sasa de 0.4302176 y le corresponde el color 0xffc8c8\n",
      "VAL178 tiene una sasa de 0.4543389 y le corresponde el color 0xffc5c5\n",
      "ALA179 tiene una sasa de 0.025405327 y le corresponde el color 0xfffcfc\n",
      "THR180 tiene una sasa de 0.6365508 y le corresponde el color 0xffadad\n",
      "PRO181 tiene una sasa de 0.4063166 y le corresponde el color 0xffcbcb\n",
      "GLN182 tiene una sasa de 0.6400764 y le corresponde el color 0xffadad\n",
      "GLN183 tiene una sasa de 0.6025081 y le corresponde el color 0xffb2b2\n",
      "ALA184 tiene una sasa de 0.0 y le corresponde el color 0xffffff\n",
      "GLN185 tiene una sasa de 0.1686561 y le corresponde el color 0xffeaea\n",
      "GLU186 tiene una sasa de 1.2298319 y le corresponde el color 0xff6161\n",
      "VAL187 tiene una sasa de 0.05534963 y le corresponde el color 0xfff8f8\n",
      "HIS188 tiene una sasa de 0.0 y le corresponde el color 0xffffff\n",
      "GLU189 tiene una sasa de 0.4962963 y le corresponde el color 0xffbfbf\n",
      "LEU190 tiene una sasa de 0.57085574 y le corresponde el color 0xffb6b6\n",
      "LEU191 tiene una sasa de 0.0163533 y le corresponde el color 0xfffdfd\n",
      "ARG192 tiene una sasa de 0.31030846 y le corresponde el color 0xffd7d7\n",
      "ARG193 tiene una sasa de 1.5625638 y le corresponde el color 0xff3636\n",
      "TRP194 tiene una sasa de 0.46412095 y le corresponde el color 0xffc4c4\n",
      "VAL195 tiene una sasa de 0.0075476766 y le corresponde el color 0xffffff\n",
      "ARG196 tiene una sasa de 1.3152192 y le corresponde el color 0xff5656\n",
      "SER197 tiene una sasa de 0.8238128 y le corresponde el color 0xff9595\n",
      "LYS198 tiene una sasa de 1.2338678 y le corresponde el color 0xff6060\n",
      "LEU199 tiene una sasa de 0.52135384 y le corresponde el color 0xffbcbc\n",
      "GLY200 tiene una sasa de 0.24052656 y le corresponde el color 0xffe0e0\n",
      "THR201 tiene una sasa de 0.7860082 y le corresponde el color 0xff9a9a\n",
      "ASP202 tiene una sasa de 1.1104195 y le corresponde el color 0xff7070\n",
      "ILE203 tiene una sasa de 0.3960287 y le corresponde el color 0xffcccc\n",
      "ALA204 tiene una sasa de 0.03522249 y le corresponde el color 0xfffbfb\n",
      "ALA205 tiene una sasa de 0.3483171 y le corresponde el color 0xffd3d3\n",
      "GLN206 tiene una sasa de 1.3160747 y le corresponde el color 0xff5656\n",
      "LEU207 tiene una sasa de 0.0327066 y le corresponde el color 0xfffbfb\n",
      "ARG208 tiene una sasa de 0.2570288 y le corresponde el color 0xffdede\n",
      "ILE209 tiene una sasa de 0.0025158923 y le corresponde el color 0xffffff\n",
      "LEU210 tiene una sasa de 0.0 y le corresponde el color 0xffffff\n",
      "TYR211 tiene una sasa de 0.0 y le corresponde el color 0xffffff\n",
      "GLY212 tiene una sasa de 0.0 y le corresponde el color 0xffffff\n",
      "GLY213 tiene una sasa de 0.060947888 y le corresponde el color 0xfff8f8\n",
      "SER214 tiene una sasa de 0.2709698 y le corresponde el color 0xffdddd\n",
      "VAL215 tiene una sasa de 0.084613815 y le corresponde el color 0xfff5f5\n",
      "THR216 tiene una sasa de 0.43499568 y le corresponde el color 0xffc7c7\n",
      "ALA217 tiene una sasa de 0.3031991 y le corresponde el color 0xffd8d8\n",
      "LYS218 tiene una sasa de 1.9764409 y le corresponde el color 0xff0000\n",
      "ASN219 tiene una sasa de 0.3444866 y le corresponde el color 0xffd3d3\n",
      "ALA220 tiene una sasa de 0.0 y le corresponde el color 0xffffff\n",
      "ARG221 tiene una sasa de 0.79828954 y le corresponde el color 0xff9999\n",
      "THR222 tiene una sasa de 0.84805584 y le corresponde el color 0xff9292\n",
      "LEU223 tiene una sasa de 0.026416868 y le corresponde el color 0xfffcfc\n",
      "TYR224 tiene una sasa de 0.13418606 y le corresponde el color 0xffeeee\n",
      "GLN225 tiene una sasa de 0.9778303 y le corresponde el color 0xff8181\n",
      "MET226 tiene una sasa de 0.49892682 y le corresponde el color 0xffbfbf\n",
      "ARG227 tiene una sasa de 1.4569521 y le corresponde el color 0xff4444\n",
      "ASP228 tiene una sasa de 0.25936145 y le corresponde el color 0xffdede\n",
      "ILE229 tiene una sasa de 0.0 y le corresponde el color 0xffffff\n",
      "ASN230 tiene una sasa de 0.01606696 y le corresponde el color 0xfffdfd\n",
      "GLY231 tiene una sasa de 0.0 y le corresponde el color 0xffffff\n",
      "PHE232 tiene una sasa de 0.0050317845 y le corresponde el color 0xffffff\n",
      "LEU233 tiene una sasa de 0.030455751 y le corresponde el color 0xfffcfc\n",
      "VAL234 tiene una sasa de 0.020127138 y le corresponde el color 0xfffdfd\n",
      "GLY235 tiene una sasa de 0.24022508 y le corresponde el color 0xffe1e1\n",
      "GLY236 tiene una sasa de 0.6311058 y le corresponde el color 0xffaeae\n",
      "ALA237 tiene una sasa de 0.115179636 y le corresponde el color 0xfff1f1\n",
      "SER238 tiene una sasa de 0.015625443 y le corresponde el color 0xfffdfd\n",
      "LEU239 tiene una sasa de 0.48212978 y le corresponde el color 0xffc1c1\n",
      "LYS240 tiene una sasa de 1.1334944 y le corresponde el color 0xff6d6d\n",
      "PRO241 tiene una sasa de 1.0242677 y le corresponde el color 0xff7b7b\n",
      "GLU242 tiene una sasa de 0.49977165 y le corresponde el color 0xffbfbf\n",
      "PHE243 tiene una sasa de 0.044028115 y le corresponde el color 0xfffafa\n",
      "VAL244 tiene una sasa de 0.280522 y le corresponde el color 0xffdbdb\n",
      "GLU245 tiene una sasa de 1.0014873 y le corresponde el color 0xff7e7e\n",
      "ILE246 tiene una sasa de 0.007405834 y le corresponde el color 0xffffff\n",
      "ILE247 tiene una sasa de 0.0075476766 y le corresponde el color 0xffffff\n",
      "GLU248 tiene una sasa de 0.81982756 y le corresponde el color 0xff9696\n",
      "ALA249 tiene una sasa de 0.078894235 y le corresponde el color 0xfff5f5\n",
      "THR250 tiene una sasa de 0.033483095 y le corresponde el color 0xfffbfb\n",
      "LYS251 tiene una sasa de 1.5884755 y le corresponde el color 0xff3333\n",
      "ALA2 tiene una sasa de 1.0498323 y le corresponde el color 0xff7878\n",
      "SER3 tiene una sasa de 1.0111588 y le corresponde el color 0xff7d7d\n",
      "LYS4 tiene una sasa de 0.6085901 y le corresponde el color 0xffb1b1\n",
      "PRO5 tiene una sasa de 0.2062659 y le corresponde el color 0xffe5e5\n",
      "GLN6 tiene una sasa de 0.58989483 y le corresponde el color 0xffb3b3\n",
      "PRO7 tiene una sasa de 0.09308801 y le corresponde el color 0xfff3f3\n",
      "ILE8 tiene una sasa de 0.0 y le corresponde el color 0xffffff\n",
      "ALA9 tiene una sasa de 0.0037738383 y le corresponde el color 0xffffff\n",
      "ALA10 tiene una sasa de 0.017611247 y le corresponde el color 0xfffdfd\n",
      "ALA11 tiene una sasa de 0.02891412 y le corresponde el color 0xfffcfc\n",
      "ASN12 tiene una sasa de 0.040140774 y le corresponde el color 0xfffafa\n",
      "TRP13 tiene una sasa de 0.029125119 y le corresponde el color 0xfffcfc\n",
      "LYS14 tiene una sasa de 0.3835512 y le corresponde el color 0xffcece\n",
      "CYS15 tiene una sasa de 0.0 y le corresponde el color 0xffffff\n",
      "ASN16 tiene una sasa de 0.41136992 y le corresponde el color 0xffcaca\n",
      "GLY17 tiene una sasa de 0.13345829 y le corresponde el color 0xffeeee\n",
      "SER18 tiene una sasa de 0.19075635 y le corresponde el color 0xffe7e7\n",
      "GLU19 tiene una sasa de 1.184978 y le corresponde el color 0xff6767\n",
      "SER20 tiene una sasa de 0.9719099 y le corresponde el color 0xff8282\n",
      "LEU21 tiene una sasa de 0.747571 y le corresponde el color 0xff9f9f\n",
      "LEU22 tiene una sasa de 0.0 y le corresponde el color 0xffffff\n",
      "VAL23 tiene una sasa de 0.25367957 y le corresponde el color 0xffdfdf\n",
      "PRO24 tiene una sasa de 0.6514183 y le corresponde el color 0xffabab\n",
      "LEU25 tiene una sasa de 0.07920185 y le corresponde el color 0xfff5f5\n",
      "ILE26 tiene una sasa de 0.0163533 y le corresponde el color 0xfffdfd\n",
      "GLU27 tiene una sasa de 1.0600548 y le corresponde el color 0xff7777\n",
      "THR28 tiene una sasa de 0.50881326 y le corresponde el color 0xffbebe\n",
      "LEU29 tiene una sasa de 0.046544004 y le corresponde el color 0xfff9f9\n",
      "ASN30 tiene una sasa de 0.3978021 y le corresponde el color 0xffcccc\n",
      "ALA31 tiene una sasa de 0.8059368 y le corresponde el color 0xff9898\n",
      "ALA32 tiene una sasa de 0.1952413 y le corresponde el color 0xffe6e6\n",
      "THR33 tiene una sasa de 1.0522507 y le corresponde el color 0xff7878\n",
      "PHE34 tiene una sasa de 0.13255574 y le corresponde el color 0xffeeee\n",
      "ASP35 tiene una sasa de 1.3778853 y le corresponde el color 0xff4e4e\n",
      "HIS36 tiene una sasa de 0.2435664 y le corresponde el color 0xffe0e0\n",
      "ASP37 tiene una sasa de 0.97041225 y le corresponde el color 0xff8282\n",
      "VAL38 tiene una sasa de 0.051340744 y le corresponde el color 0xfff9f9\n",
      "GLN39 tiene una sasa de 0.34916842 y le corresponde el color 0xffd2d2\n",
      "CYS40 tiene una sasa de 0.0 y le corresponde el color 0xffffff\n",
      "VAL41 tiene una sasa de 0.0163533 y le corresponde el color 0xfffdfd\n",
      "VAL42 tiene una sasa de 0.02264303 y le corresponde el color 0xfffdfd\n",
      "ALA43 tiene una sasa de 0.025158923 y le corresponde el color 0xfffcfc\n",
      "PRO44 tiene una sasa de 0.006696619 y le corresponde el color 0xffffff\n",
      "THR45 tiene una sasa de 0.02881397 y le corresponde el color 0xfffcfc\n",
      "PHE46 tiene una sasa de 0.11359281 y le corresponde el color 0xfff1f1\n",
      "LEU47 tiene una sasa de 0.014509341 y le corresponde el color 0xfffefe\n",
      "HIS48 tiene una sasa de 0.030568354 y le corresponde el color 0xfffcfc\n",
      "ILE49 tiene una sasa de 0.0 y le corresponde el color 0xffffff\n",
      "PRO50 tiene una sasa de 0.15016977 y le corresponde el color 0xffecec\n",
      "MET51 tiene una sasa de 0.30342814 y le corresponde el color 0xffd8d8\n",
      "THR52 tiene una sasa de 0.006289731 y le corresponde el color 0xffffff\n",
      "LYS53 tiene una sasa de 0.9452835 y le corresponde el color 0xff8686\n",
      "ALA54 tiene una sasa de 0.88471735 y le corresponde el color 0xff8d8d\n",
      "ARG55 tiene una sasa de 0.9415773 y le corresponde el color 0xff8686\n",
      "LEU56 tiene una sasa de 0.30064592 y le corresponde el color 0xffd9d9\n",
      "THR57 tiene una sasa de 0.9305973 y le corresponde el color 0xff8787\n",
      "ASN58 tiene una sasa de 0.08123001 y le corresponde el color 0xfff5f5\n",
      "PRO59 tiene una sasa de 1.2169535 y le corresponde el color 0xff6262\n",
      "LYS60 tiene una sasa de 0.506095 y le corresponde el color 0xffbebe\n",
      "PHE61 tiene una sasa de 0.22336246 y le corresponde el color 0xffe3e3\n",
      "GLN62 tiene una sasa de 0.6398936 y le corresponde el color 0xffadad\n",
      "ILE63 tiene una sasa de 0.18480192 y le corresponde el color 0xffe8e8\n",
      "ALA64 tiene una sasa de 0.0025158923 y le corresponde el color 0xffffff\n",
      "ALA65 tiene una sasa de 0.0 y le corresponde el color 0xffffff\n",
      "GLN66 tiene una sasa de 0.052390445 y le corresponde el color 0xfff9f9\n",
      "ASN67 tiene una sasa de 0.026131405 y le corresponde el color 0xfffcfc\n",
      "ALA68 tiene una sasa de 0.015076714 y le corresponde el color 0xfffefe\n",
      "ILE69 tiene una sasa de 0.16730684 y le corresponde el color 0xffeaea\n",
      "THR70 tiene una sasa de 0.51028895 y le corresponde el color 0xffbebe\n",
      "ARG71 tiene una sasa de 1.4349122 y le corresponde el color 0xff4646\n",
      "SER72 tiene una sasa de 0.46135274 y le corresponde el color 0xffc4c4\n",
      "GLY73 tiene una sasa de 0.16227505 y le corresponde el color 0xffebeb\n",
      "ALA74 tiene una sasa de 0.44438475 y le corresponde el color 0xffc6c6\n",
      "PHE75 tiene una sasa de 0.37864178 y le corresponde el color 0xffcfcf\n",
      "THR76 tiene una sasa de 0.0012579461 y le corresponde el color 0xffffff\n",
      "GLY77 tiene una sasa de 0.08835128 y le corresponde el color 0xfff4f4\n",
      "GLU78 tiene una sasa de 0.15404087 y le corresponde el color 0xffecec\n",
      "VAL79 tiene una sasa de 0.011441184 y le corresponde el color 0xfffefe\n",
      "SER80 tiene una sasa de 0.0012579461 y le corresponde el color 0xffffff\n",
      "LEU81 tiene una sasa de 0.08022487 y le corresponde el color 0xfff5f5\n",
      "GLN82 tiene una sasa de 1.1264644 y le corresponde el color 0xff6e6e\n",
      "ILE83 tiene una sasa de 0.041635424 y le corresponde el color 0xfffafa\n",
      "LEU84 tiene una sasa de 0.0 y le corresponde el color 0xffffff\n",
      "LYS85 tiene una sasa de 1.0590396 y le corresponde el color 0xff7777\n",
      "ASP86 tiene una sasa de 0.7362844 y le corresponde el color 0xffa1a1\n",
      "TYR87 tiene una sasa de 0.37114394 y le corresponde el color 0xffd0d0\n",
      "GLY88 tiene una sasa de 0.41393563 y le corresponde el color 0xffcaca\n",
      "ILE89 tiene una sasa de 0.046913616 y le corresponde el color 0xfff9f9\n",
      "SER90 tiene una sasa de 0.42910552 y le corresponde el color 0xffc8c8\n",
      "TRP91 tiene una sasa de 0.074142575 y le corresponde el color 0xfff6f6\n",
      "VAL92 tiene una sasa de 0.002397101 y le corresponde el color 0xffffff\n",
      "VAL93 tiene una sasa de 0.027391128 y le corresponde el color 0xfffcfc\n",
      "LEU94 tiene una sasa de 0.021385085 y le corresponde el color 0xfffdfd\n",
      "GLY95 tiene una sasa de 0.014739857 y le corresponde el color 0xfffefe\n",
      "HIS96 tiene una sasa de 0.07672851 y le corresponde el color 0xfff6f6\n",
      "SER97 tiene una sasa de 0.14045715 y le corresponde el color 0xffeded\n",
      "GLU98 tiene una sasa de 0.14437725 y le corresponde el color 0xffeded\n",
      "ARG99 tiene una sasa de 0.121938325 y le corresponde el color 0xfff0f0\n",
      "ARG100 tiene una sasa de 0.40834802 y le corresponde el color 0xffcbcb\n",
      "LEU101 tiene una sasa de 0.98224765 y le corresponde el color 0xff8181\n",
      "TYR102 tiene una sasa de 1.2932076 y le corresponde el color 0xff5959\n",
      "TYR103 tiene una sasa de 0.68227774 y le corresponde el color 0xffa7a7\n",
      "GLY104 tiene una sasa de 0.44793844 y le corresponde el color 0xffc6c6\n",
      "GLU105 tiene una sasa de 0.124548025 y le corresponde el color 0xffefef\n",
      "THR106 tiene una sasa de 0.6907843 y le corresponde el color 0xffa6a6\n",
      "ASN107 tiene una sasa de 0.52338964 y le corresponde el color 0xffbcbc\n",
      "GLU108 tiene una sasa de 1.0396829 y le corresponde el color 0xff7979\n",
      "ILE109 tiene una sasa de 0.7116952 y le corresponde el color 0xffa4a4\n",
      "VAL110 tiene una sasa de 0.0163533 y le corresponde el color 0xfffdfd\n",
      "ALA111 tiene una sasa de 0.008142511 y le corresponde el color 0xfffefe\n",
      "GLU112 tiene una sasa de 0.60088086 y le corresponde el color 0xffb2b2\n",
      "LYS113 tiene una sasa de 0.18565121 y le corresponde el color 0xffe8e8\n",
      "VAL114 tiene una sasa de 0.0012579461 y le corresponde el color 0xffffff\n",
      "ALA115 tiene una sasa de 0.1790466 y le corresponde el color 0xffe8e8\n",
      "GLN116 tiene una sasa de 0.7423762 y le corresponde el color 0xffa0a0\n",
      "ALA117 tiene una sasa de 0.0 y le corresponde el color 0xffffff\n",
      "CYS118 tiene una sasa de 0.2329705 y le corresponde el color 0xffe1e1\n",
      "ALA119 tiene una sasa de 0.83142704 y le corresponde el color 0xff9494\n",
      "ALA120 tiene una sasa de 0.26117575 y le corresponde el color 0xffdede\n",
      "GLY121 tiene una sasa de 0.37473458 y le corresponde el color 0xffcfcf\n",
      "PHE122 tiene una sasa de 0.02264303 y le corresponde el color 0xfffdfd\n",
      "HIS123 tiene una sasa de 0.39582926 y le corresponde el color 0xffcccc\n",
      "VAL124 tiene una sasa de 0.0 y le corresponde el color 0xffffff\n",
      "ILE125 tiene una sasa de 0.008805622 y le corresponde el color 0xfffefe\n",
      "VAL126 tiene una sasa de 0.0 y le corresponde el color 0xffffff\n",
      "CYS127 tiene una sasa de 0.0012579461 y le corresponde el color 0xffffff\n",
      "VAL128 tiene una sasa de 0.023900978 y le corresponde el color 0xfffcfc\n",
      "GLY129 tiene una sasa de 0.099920064 y le corresponde el color 0xfff3f3\n",
      "GLU130 tiene una sasa de 0.0 y le corresponde el color 0xffffff\n",
      "THR131 tiene una sasa de 0.35310596 y le corresponde el color 0xffd2d2\n",
      "ASN132 tiene una sasa de 0.62953126 y le corresponde el color 0xffaeae\n",
      "GLU133 tiene una sasa de 1.4598782 y le corresponde el color 0xff4343\n",
      "GLU134 tiene una sasa de 0.4405657 y le corresponde el color 0xffc7c7\n",
      "ARG135 tiene una sasa de 0.5080831 y le corresponde el color 0xffbebe\n",
      "GLU136 tiene una sasa de 1.3966624 y le corresponde el color 0xff4b4b\n",
      "ALA137 tiene una sasa de 0.6829772 y le corresponde el color 0xffa7a7\n",
      "GLY138 tiene una sasa de 0.66985047 y le corresponde el color 0xffa9a9\n",
      "ARG139 tiene una sasa de 1.159054 y le corresponde el color 0xff6a6a\n",
      "THR140 tiene una sasa de 0.22587077 y le corresponde el color 0xffe2e2\n",
      "ALA141 tiene una sasa de 0.44732884 y le corresponde el color 0xffc6c6\n",
      "ALA142 tiene una sasa de 0.5578959 y le corresponde el color 0xffb8b8\n",
      "VAL143 tiene una sasa de 0.14756794 y le corresponde el color 0xffecec\n",
      "VAL144 tiene una sasa de 0.0 y le corresponde el color 0xffffff\n",
      "LEU145 tiene una sasa de 0.38700324 y le corresponde el color 0xffcece\n",
      "THR146 tiene una sasa de 0.7765492 y le corresponde el color 0xff9b9b\n",
      "GLN147 tiene una sasa de 0.17579946 y le corresponde el color 0xffe9e9\n",
      "LEU148 tiene una sasa de 0.017611245 y le corresponde el color 0xfffdfd\n",
      "ALA149 tiene una sasa de 0.35813776 y le corresponde el color 0xffd1d1\n",
      "ALA150 tiene una sasa de 0.24189615 y le corresponde el color 0xffe0e0\n",
      "VAL151 tiene una sasa de 0.019724661 y le corresponde el color 0xfffdfd\n",
      "ALA152 tiene una sasa de 0.13891552 y le corresponde el color 0xffeeee\n",
      "GLN153 tiene una sasa de 1.6053221 y le corresponde el color 0xff3030\n",
      "LYS154 tiene una sasa de 0.7294981 y le corresponde el color 0xffa1a1\n",
      "LEU155 tiene una sasa de 0.27497554 y le corresponde el color 0xffdcdc\n",
      "SER156 tiene una sasa de 0.56485724 y le corresponde el color 0xffb7b7\n",
      "LYS157 tiene una sasa de 1.0448195 y le corresponde el color 0xff7979\n",
      "GLU158 tiene una sasa de 1.3235632 y le corresponde el color 0xff5555\n",
      "ALA159 tiene una sasa de 0.20191672 y le corresponde el color 0xffe5e5\n",
      "TRP160 tiene una sasa de 0.12472262 y le corresponde el color 0xffefef\n",
      "SER161 tiene una sasa de 0.8392176 y le corresponde el color 0xff9393\n",
      "ARG162 tiene una sasa de 1.0586222 y le corresponde el color 0xff7777\n",
      "VAL163 tiene una sasa de 0.030134784 y le corresponde el color 0xfffcfc\n",
      "VAL164 tiene una sasa de 0.0025158923 y le corresponde el color 0xffffff\n",
      "ILE165 tiene una sasa de 0.027674817 y le corresponde el color 0xfffcfc\n",
      "ALA166 tiene una sasa de 0.0 y le corresponde el color 0xffffff\n",
      "TYR167 tiene una sasa de 0.006289731 y le corresponde el color 0xffffff\n",
      "GLU168 tiene una sasa de 0.044927813 y le corresponde el color 0xfffafa\n",
      "PRO169 tiene una sasa de 0.011321515 y le corresponde el color 0xfffefe\n",
      "VAL170 tiene una sasa de 0.18571322 y le corresponde el color 0xffe8e8\n",
      "TRP171 tiene una sasa de 0.17946076 y le corresponde el color 0xffe8e8\n",
      "ALA172 tiene una sasa de 0.013837407 y le corresponde el color 0xfffefe\n",
      "ILE173 tiene una sasa de 0.8456948 y le corresponde el color 0xff9292\n",
      "GLY174 tiene una sasa de 0.67045414 y le corresponde el color 0xffa9a9\n",
      "THR175 tiene una sasa de 0.55556476 y le corresponde el color 0xffb8b8\n",
      "GLY176 tiene una sasa de 0.7198093 y le corresponde el color 0xffa3a3\n",
      "LYS177 tiene una sasa de 1.2222164 y le corresponde el color 0xff6262\n",
      "VAL178 tiene una sasa de 0.93719685 y le corresponde el color 0xff8787\n",
      "ALA179 tiene una sasa de 0.05817126 y le corresponde el color 0xfff8f8\n",
      "THR180 tiene una sasa de 0.5468483 y le corresponde el color 0xffb9b9\n",
      "PRO181 tiene una sasa de 0.27423227 y le corresponde el color 0xffdcdc\n",
      "GLN182 tiene una sasa de 1.1277716 y le corresponde el color 0xff6e6e\n",
      "GLN183 tiene una sasa de 0.61096627 y le corresponde el color 0xffb1b1\n",
      "ALA184 tiene una sasa de 0.0075476766 y le corresponde el color 0xffffff\n",
      "GLN185 tiene una sasa de 0.23596373 y le corresponde el color 0xffe1e1\n",
      "GLU186 tiene una sasa de 1.0823487 y le corresponde el color 0xff7474\n",
      "VAL187 tiene una sasa de 0.013837407 y le corresponde el color 0xfffefe\n",
      "HIS188 tiene una sasa de 0.0 y le corresponde el color 0xffffff\n",
      "GLU189 tiene una sasa de 0.8438445 y le corresponde el color 0xff9393\n",
      "LEU190 tiene una sasa de 0.2627316 y le corresponde el color 0xffdede\n",
      "LEU191 tiene una sasa de 0.018869191 y le corresponde el color 0xfffdfd\n",
      "ARG192 tiene una sasa de 0.23466325 y le corresponde el color 0xffe1e1\n",
      "ARG193 tiene una sasa de 1.1113515 y le corresponde el color 0xff7070\n",
      "TRP194 tiene una sasa de 0.39331958 y le corresponde el color 0xffcdcd\n",
      "VAL195 tiene una sasa de 0.015095353 y le corresponde el color 0xfffefe\n",
      "ARG196 tiene una sasa de 1.0736864 y le corresponde el color 0xff7575\n",
      "SER197 tiene una sasa de 0.7870628 y le corresponde el color 0xff9a9a\n",
      "LYS198 tiene una sasa de 1.2282501 y le corresponde el color 0xff6161\n",
      "LEU199 tiene una sasa de 0.43146098 y le corresponde el color 0xffc8c8\n",
      "GLY200 tiene una sasa de 0.16533613 y le corresponde el color 0xffeaea\n",
      "THR201 tiene una sasa de 1.038449 y le corresponde el color 0xff7a7a\n",
      "ASP202 tiene una sasa de 0.6929087 y le corresponde el color 0xffa6a6\n",
      "ILE203 tiene una sasa de 0.21884535 y le corresponde el color 0xffe3e3\n",
      "ALA204 tiene una sasa de 0.044860534 y le corresponde el color 0xfffafa\n",
      "ALA205 tiene una sasa de 0.32115114 y le corresponde el color 0xffd6d6\n",
      "GLN206 tiene una sasa de 1.2681149 y le corresponde el color 0xff5c5c\n",
      "LEU207 tiene una sasa de 0.03144865 y le corresponde el color 0xfffbfb\n",
      "ARG208 tiene una sasa de 0.25529566 y le corresponde el color 0xffdfdf\n",
      "ILE209 tiene una sasa de 0.012579462 y le corresponde el color 0xfffefe\n",
      "LEU210 tiene una sasa de 0.0 y le corresponde el color 0xffffff\n",
      "TYR211 tiene una sasa de 0.00823825 y le corresponde el color 0xfffefe\n",
      "GLY212 tiene una sasa de 0.094868764 y le corresponde el color 0xfff3f3\n",
      "GLY213 tiene una sasa de 0.090725325 y le corresponde el color 0xfff4f4\n",
      "SER214 tiene una sasa de 0.43644476 y le corresponde el color 0xffc7c7\n",
      "VAL215 tiene una sasa de 0.073030785 y le corresponde el color 0xfff6f6\n",
      "THR216 tiene una sasa de 0.44514516 y le corresponde el color 0xffc6c6\n",
      "ALA217 tiene una sasa de 0.48839357 y le corresponde el color 0xffc0c0\n",
      "LYS218 tiene una sasa de 0.92847955 y le corresponde el color 0xff8888\n",
      "ASN219 tiene una sasa de 0.271235 y le corresponde el color 0xffdddd\n",
      "ALA220 tiene una sasa de 0.0050317845 y le corresponde el color 0xffffff\n",
      "ARG221 tiene una sasa de 1.2420812 y le corresponde el color 0xff5f5f\n",
      "THR222 tiene una sasa de 0.61350524 y le corresponde el color 0xffb0b0\n",
      "LEU223 tiene una sasa de 0.010063569 y le corresponde el color 0xfffefe\n",
      "TYR224 tiene una sasa de 0.23590058 y le corresponde el color 0xffe1e1\n",
      "GLN225 tiene una sasa de 1.4620117 y le corresponde el color 0xff4343\n",
      "MET226 tiene una sasa de 0.35560474 y le corresponde el color 0xffd2d2\n",
      "ARG227 tiene una sasa de 1.412636 y le corresponde el color 0xff4949\n",
      "ASP228 tiene una sasa de 0.15179002 y le corresponde el color 0xffecec\n",
      "ILE229 tiene una sasa de 0.0 y le corresponde el color 0xffffff\n",
      "ASN230 tiene una sasa de 0.017087322 y le corresponde el color 0xfffdfd\n",
      "GLY231 tiene una sasa de 0.0 y le corresponde el color 0xffffff\n",
      "PHE232 tiene una sasa de 0.0 y le corresponde el color 0xffffff\n",
      "LEU233 tiene una sasa de 0.09552935 y le corresponde el color 0xfff3f3\n",
      "VAL234 tiene una sasa de 0.010063569 y le corresponde el color 0xfffefe\n",
      "GLY235 tiene una sasa de 0.18526824 y le corresponde el color 0xffe8e8\n",
      "GLY236 tiene una sasa de 0.5221654 y le corresponde el color 0xffbcbc\n",
      "ALA237 tiene una sasa de 0.10416573 y le corresponde el color 0xfff2f2\n",
      "SER238 tiene una sasa de 0.007812722 y le corresponde el color 0xfffefe\n",
      "LEU239 tiene una sasa de 0.35565186 y le corresponde el color 0xffd2d2\n",
      "LYS240 tiene una sasa de 1.0422362 y le corresponde el color 0xff7979\n",
      "PRO241 tiene una sasa de 0.8290724 y le corresponde el color 0xff9595\n",
      "GLU242 tiene una sasa de 0.49477816 y le corresponde el color 0xffc0c0\n",
      "PHE243 tiene una sasa de 0.010063569 y le corresponde el color 0xfffefe\n",
      "VAL244 tiene una sasa de 0.24655744 y le corresponde el color 0xffe0e0\n",
      "GLU245 tiene una sasa de 1.0021067 y le corresponde el color 0xff7e7e\n",
      "ILE246 tiene una sasa de 0.0012579461 y le corresponde el color 0xffffff\n",
      "ILE247 tiene una sasa de 0.0 y le corresponde el color 0xffffff\n",
      "GLU248 tiene una sasa de 0.61984324 y le corresponde el color 0xffb0b0\n",
      "ALA249 tiene una sasa de 0.113096364 y le corresponde el color 0xfff1f1\n",
      "THR250 tiene una sasa de 0.03906361 y le corresponde el color 0xfffafa\n",
      "LYS251 tiene una sasa de 1.2902207 y le corresponde el color 0xff5959\n"
     ]
    }
   ],
   "source": [
    "for i_residue in range(protein.n_residues):\n",
    "    print(protein.topology.residue(i_residue), 'tiene una sasa de', sasa_residues[0,i_residue],'y le corresponde el color',colors[i_residue])"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Ya podemos representar la proteína coloreando cada residuo de acuerdo a su area accesible al solvente en el cristal."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 78,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "application/vnd.jupyter.widget-view+json": {
       "model_id": "19dcf90349cc44c4beedd35ec4b52c21",
       "version_major": 2,
       "version_minor": 0
      },
      "text/plain": [
       "NGLWidget()"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "view = nv.show_mdtraj(protein)\n",
    "view.clear()\n",
    "view.add_cartoon()\n",
    "view._set_color_by_residue(colors)\n",
    "view"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "---\n",
    "\n",
    "## Dudas de uso, problemas técnicos y soluciones.\n",
    "\n",
    "Para centralizar esas dudas técnicas sobre el tema de este notebook o proponer soluciones o sugerencias más técnicas que queremos encontrar en el futuro comentadas y visibles para todos, haz uso del siguiente canal:\n",
    "\n",
    "[Foro Técnico: 2.10 Interactuando con una proteína](https://github.com/uibcdf/Academia/issues/4)\n",
    "\n",
    "## Documentación, tutoriales y recursos útiles\n",
    "\n",
    "El propósito de este notebook es ser un documento únicamente introductorio. Puedes encontrar -o contribuir añadiendo- más información útil en el siguiente listado:\n",
    "\n",
    "http://mdtraj.org\n",
    "http://nglviewer.org/nglview/latest/\n",
    "Futuro notebook de mdtraj\n",
    "Futuro notebook de nglview\n",
    "    \n",
    "`Nota: Si crees echas en falta algún recurso que pueda ser de utilidad para futuros lectores, no dudes y sugerir añadirlo.`"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": []
  }
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