├── ChemFeatX ├── requirements.txt ├── readme.md ├── environment.yml ├── molecular_descriptors_calculator.py └── examples │ └── output │ ├── 5j9p_1.csv │ ├── 3iu3_1.csv │ ├── 1dqj_1.csv │ ├── 2dqf_1.csv │ └── 1a2y_1.csv ├── readme.md ├── Filter_Resolution ├── readme.md ├── filter_resolution.py └── filter_resolution.ipynb └── LICENSE /ChemFeatX/requirements.txt: -------------------------------------------------------------------------------- 1 | biopython==1.84 2 | numpy==1.26.4 3 | pandas==2.2.3 -------------------------------------------------------------------------------- /readme.md: -------------------------------------------------------------------------------- 1 | Repository for the scripts related to AbSet. 2 | 3 | [Link to the repository on Zenodo](https://doi.org/10.5281/zenodo.14888001) 4 | 5 | 6 | **Reference** 7 | 8 | https://doi.org/10.1021/acs.jcim.5c00410 9 | -------------------------------------------------------------------------------- /Filter_Resolution/readme.md: -------------------------------------------------------------------------------- 1 | 2 | # FilterResolution 3 | ![Python 3.13](https://img.shields.io/static/v1?label=python&message=3.13&color=blue&style=flat-square) 4 | 5 | This repository contains a script to filter structures based on their resolution, using resolution data available from the Protein Data Bank (PDB) 6 | 7 | ## Setup 8 | 9 | The filter_resolution.py script can be executed directly from the terminal. Alternatively, a Google Colab notebook (filter_resolution.ipynb) is provided for users who prefer a browser-based environment. 10 | 11 | ## Running the Script 12 | 13 | The resolution threshold can be modified. 14 | 15 | Place one or more `.pdb` files in the script's execution directory. To execute, run: 16 | 17 | ```bash 18 | python resolution_filter.py 19 | ``` 20 | 21 | ### Output format 22 | 23 | At the end of the execution, wo new folders are created: one containing the PDB files with a resolution up to the desired threshold, and another with those exceeding the threshold: 24 | ```bash 25 | ./pdb_up_to_threshold/pdb_file.pdb 26 | ./pdb_above_threshold/pdb_file.pdb 27 | ``` 28 | -------------------------------------------------------------------------------- /LICENSE: -------------------------------------------------------------------------------- 1 | BSD 3-Clause License 2 | 3 | Copyright (c) 2025, Structural and Functional Biology in Biopharmaceuticals Group 4 | 5 | Redistribution and use in source and binary forms, with or without 6 | modification, are permitted provided that the following conditions are met: 7 | 8 | 1. Redistributions of source code must retain the above copyright notice, this 9 | list of conditions and the following disclaimer. 10 | 11 | 2. Redistributions in binary form must reproduce the above copyright notice, 12 | this list of conditions and the following disclaimer in the documentation 13 | and/or other materials provided with the distribution. 14 | 15 | 3. Neither the name of the copyright holder nor the names of its 16 | contributors may be used to endorse or promote products derived from 17 | this software without specific prior written permission. 18 | 19 | THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" 20 | AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE 21 | IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE 22 | DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE 23 | FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL 24 | DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR 25 | SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER 26 | CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, 27 | OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE 28 | OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. 29 | -------------------------------------------------------------------------------- /ChemFeatX/readme.md: -------------------------------------------------------------------------------- 1 | # ChemFeatX 2 | ![Python 3.13](https://img.shields.io/static/v1?label=python&message=3.13&color=blue&style=flat-square) 3 | 4 | This repository contains a script for calculating molecular descriptors to capture the characteristics of amino acid residues. The calculated descriptors include: 5 | * Solvent Accessible Surface Area 6 | * Relative Accessible Surface Area 7 | * Atomic depth 8 | * Potrusion index 9 | * Hydrophobicity 10 | * Sequence 11 | * Half-sphere exposure calculations 12 | * Cα coordinates 13 | * ϕ and ψ dihedral angles 14 | * Secondary structure of the protein 15 | 16 | Additionally, the script supports multiprocessing to efficiently compute multiple `.pdb` files. 17 | 18 | ## Setup 19 | 20 | We provide a way to run the program using a Conda environment: 21 | 22 | ### Conda environment 23 | ```bash 24 | $ conda env create -f environment.yml 25 | $ conda activate ChemFeatX 26 | ``` 27 | 28 | ## Prerequisites 29 | 30 | Before running, you need to install the following tools on your machine: 31 | * [DSSP](https://github.com/PDB-REDO/dssp) 32 | * [MGLtools](https://ccsb.scripps.edu/mgltools/) 33 | 34 | Make sure DSSP is functional by running a test command: 35 | ```bash 36 | mkdssp {pdb_file} --output-format dssp > {filename}.tbl 37 | ``` 38 | 39 | Additionally, make sure that the PDB files do not contain heteroatoms. 40 | 41 | ## Running the Script 42 | 43 | Place one or more `.pdb` files in the script's execution directory. To execute, run: 44 | 45 | ```bash 46 | python molecular_descriptors_calculator.py 47 | ``` 48 | 49 | ### Output format 50 | 51 | At the end of the execution, a .csv file will be generated at: 52 | ```bash 53 | ./output/pdb_name.csv 54 | ``` 55 | 56 | ### Reference 57 | 58 | https://doi.org/10.1021/acs.jcim.5c00410 59 | -------------------------------------------------------------------------------- /ChemFeatX/environment.yml: -------------------------------------------------------------------------------- 1 | name: ChemFeatX 2 | channels: 3 | - conda-forge 4 | - defaults 5 | dependencies: 6 | - _libgcc_mutex=0.1=conda_forge 7 | - _openmp_mutex=4.5=2_gnu 8 | - biopython=1.84=py312h9a8786e_0 9 | - bzip2=1.0.8=h4bc722e_7 10 | - ca-certificates=2025.1.31=hbcca054_0 11 | - ld_impl_linux-64=2.43=h712a8e2_2 12 | - libblas=3.9.0=28_h59b9bed_openblas 13 | - libcblas=3.9.0=28_he106b2a_openblas 14 | - libexpat=2.6.4=h5888daf_0 15 | - libffi=3.4.2=h7f98852_5 16 | - libgcc=14.2.0=h77fa898_1 17 | - libgcc-ng=14.2.0=h69a702a_1 18 | - libgfortran=14.2.0=h69a702a_1 19 | - libgfortran5=14.2.0=hd5240d6_1 20 | - libgomp=14.2.0=h77fa898_1 21 | - liblapack=3.9.0=28_h7ac8fdf_openblas 22 | - liblzma=5.6.4=hb9d3cd8_0 23 | - liblzma-devel=5.6.4=hb9d3cd8_0 24 | - libnsl=2.0.1=hd590300_0 25 | - libopenblas=0.3.28=pthreads_h94d23a6_1 26 | - libsqlite=3.48.0=hee588c1_1 27 | - libstdcxx=14.2.0=hc0a3c3a_1 28 | - libstdcxx-ng=14.2.0=h4852527_1 29 | - libuuid=2.38.1=h0b41bf4_0 30 | - libxcrypt=4.4.36=hd590300_1 31 | - libzlib=1.3.1=hb9d3cd8_2 32 | - ncurses=6.5=h2d0b736_3 33 | - numpy=1.26.4=py312heda63a1_0 34 | - openssl=3.4.0=h7b32b05_1 35 | - pandas=2.2.3=py312hf9745cd_1 36 | - pip=25.0=pyh8b19718_0 37 | - python=3.12.3=hab00c5b_0_cpython 38 | - python-dateutil=2.9.0.post0=pyhff2d567_1 39 | - python-tzdata=2025.1=pyhd8ed1ab_0 40 | - python_abi=3.12=5_cp312 41 | - pytz=2024.1=pyhd8ed1ab_0 42 | - readline=8.2=h8228510_1 43 | - setuptools=75.8.0=pyhff2d567_0 44 | - six=1.17.0=pyhd8ed1ab_0 45 | - tk=8.6.13=noxft_h4845f30_101 46 | - tzdata=2025a=h78e105d_0 47 | - wheel=0.45.1=pyhd8ed1ab_1 48 | - xz=5.6.4=hbcc6ac9_0 49 | - xz-gpl-tools=5.6.4=hbcc6ac9_0 50 | - xz-tools=5.6.4=hb9d3cd8_0 51 | prefix: /usr/local/softwares/miniconda/3/gcc13.2/envs/ChemFeatX 52 | -------------------------------------------------------------------------------- /Filter_Resolution/filter_resolution.py: -------------------------------------------------------------------------------- 1 | # -*- coding: utf-8 -*- 2 | """filter_resolution.ipynb 3 | 4 | Automatically generated by Colab. 5 | 6 | Original file is located at 7 | https://colab.research.google.com/drive/1It9PYUw2bCWJ4MOrlCapt1Aw7Rkm9Md7 8 | """ 9 | 10 | import pandas as pd 11 | import os 12 | import shutil 13 | import subprocess 14 | 15 | #Download resolutions infos 16 | try: 17 | subprocess.run(['wget', 'https://files.wwpdb.org/pub/pdb/derived_data/index/resolu.idx'], 18 | check=True) 19 | print("Successfully downloaded resolu.idx") 20 | except subprocess.CalledProcessError as e: 21 | print(f"Error downloading resolu.idx: {e}") 22 | 23 | 24 | # Read the 'resolu.idx' file and process it manually 25 | with open('resolu.idx', 'r') as file: 26 | lines = file.readlines() 27 | 28 | # Skip header and separator lines (lines 0, 1, 2 and 3) 29 | data_lines = lines[4:] 30 | 31 | # Process each line to extract IDCODE and RESOLUTION 32 | data = [] 33 | for line in data_lines: 34 | line = line.strip() # Remove leading/trailing whitespace 35 | if not line: # If line is empty, skip 36 | continue 37 | # Split by ';' and remove extra spaces 38 | parts = [x.strip() for x in line.split(';')] 39 | if len(parts) >= 2: # Ensure both IDCODE and RESOLUTION exist 40 | idcode = parts[0] 41 | resolution = parts[1] 42 | data.append([idcode, resolution]) 43 | 44 | # Create DataFrame 45 | df_resolu = pd.DataFrame(data, columns=['IDCODE', 'RESOLUTION']) 46 | 47 | # Convert RESOLUTION to numeric (if it's still a string) 48 | df_resolu['RESOLUTION'] = pd.to_numeric(df_resolu['RESOLUTION'], errors='coerce') 49 | 50 | # Remove invalid rows (if any) 51 | df_resolu = df_resolu.dropna() 52 | 53 | def filter_pdb_by_resolution_from_dataframe( 54 | input_folder, 55 | output_folder_below, 56 | output_folder_above, 57 | threshold, 58 | df_resolu 59 | ): 60 | """ 61 | Filters PDB files based on resolution values from the DataFrame `df_resolu`. 62 | 63 | Args: 64 | input_folder (str): Folder containing original PDB files. 65 | output_folder_below (str): Folder for PDBs with resolution <= threshold. 66 | output_folder_above (str): Folder for PDBs with resolution > threshold. 67 | threshold (float): Resolution cutoff value. 68 | df_resolu (pd.DataFrame): DataFrame with 'IDCODE' and 'RESOLUTION' columns. 69 | """ 70 | # Create output folders if they don't exist 71 | os.makedirs(output_folder_below, exist_ok=True) 72 | os.makedirs(output_folder_above, exist_ok=True) 73 | 74 | # Create dictionary mapping IDCODE (uppercase, 4 chars) -> RESOLUTION 75 | resolution_map = { 76 | row['IDCODE'][:4].upper(): row['RESOLUTION'] 77 | for _, row in df_resolu.iterrows() 78 | } 79 | 80 | # Process each PDB file in input folder 81 | for filename in os.listdir(input_folder): 82 | if filename.endswith(".pdb"): 83 | # Get first 4 characters of filename (uppercase) 84 | pdb_id = filename[:4].upper() 85 | 86 | # Check if PDB exists in our resolution data 87 | if pdb_id in resolution_map: 88 | resolution = resolution_map[pdb_id] 89 | src_path = os.path.join(input_folder, filename) 90 | 91 | # Determine destination folder based on resolution 92 | if resolution <= threshold: 93 | dest_path = os.path.join(output_folder_below, filename) 94 | else: 95 | dest_path = os.path.join(output_folder_above, filename) 96 | 97 | # Move the file (using shutil.move instead of copy) 98 | shutil.move(src_path, dest_path) 99 | else: 100 | print(f"PDB {pdb_id} not found in PDB resolution list.") 101 | 102 | if __name__ == "__main__": 103 | # Configuration settings 104 | input_folder = "./" # Folder containing original PDB files 105 | output_folder_below = "./pdb_up_to_4A" # Resolution <= 4.0 Å 106 | output_folder_above = "./pdb_above_4A" # Resolution > 4.0 Å 107 | threshold = 4.0 # Resolution threshold 108 | 109 | # Execute filtering 110 | filter_pdb_by_resolution_from_dataframe( 111 | input_folder, 112 | output_folder_below, 113 | output_folder_above, 114 | threshold, 115 | df_resolu # DataFrame created earlier 116 | ) 117 | print("Filtering complete!") -------------------------------------------------------------------------------- /Filter_Resolution/filter_resolution.ipynb: -------------------------------------------------------------------------------- 1 | { 2 | "nbformat": 4, 3 | "nbformat_minor": 0, 4 | "metadata": { 5 | "colab": { 6 | "provenance": [] 7 | }, 8 | "kernelspec": { 9 | "name": "python3", 10 | "display_name": "Python 3" 11 | }, 12 | "language_info": { 13 | "name": "python" 14 | } 15 | }, 16 | "cells": [ 17 | { 18 | "cell_type": "code", 19 | "execution_count": null, 20 | "metadata": { 21 | "id": "IFC-mXd8ju-2" 22 | }, 23 | "outputs": [], 24 | "source": [ 25 | "#Install Biopython\n", 26 | "!pip install Biopython" 27 | ] 28 | }, 29 | { 30 | "cell_type": "code", 31 | "source": [ 32 | "#Download resolutions infos\n", 33 | "!wget https://files.wwpdb.org/pub/pdb/derived_data/index/resolu.idx" 34 | ], 35 | "metadata": { 36 | "id": "-cuI6QRflsUQ" 37 | }, 38 | "execution_count": null, 39 | "outputs": [] 40 | }, 41 | { 42 | "cell_type": "code", 43 | "source": [ 44 | "import pandas as pd\n", 45 | "import os\n", 46 | "import shutil\n", 47 | "\n", 48 | "# Read the 'resolu.idx' file and process it manually\n", 49 | "with open('resolu.idx', 'r') as file:\n", 50 | " lines = file.readlines()\n", 51 | "\n", 52 | "# Skip header and separator lines (lines 0, 1, 2 and 3)\n", 53 | "data_lines = lines[4:]\n", 54 | "\n", 55 | "# Process each line to extract IDCODE and RESOLUTION\n", 56 | "data = []\n", 57 | "for line in data_lines:\n", 58 | " line = line.strip() # Remove leading/trailing whitespace\n", 59 | " if not line: # If line is empty, skip\n", 60 | " continue\n", 61 | " # Split by ';' and remove extra spaces\n", 62 | " parts = [x.strip() for x in line.split(';')]\n", 63 | " if len(parts) >= 2: # Ensure both IDCODE and RESOLUTION exist\n", 64 | " idcode = parts[0]\n", 65 | " resolution = parts[1]\n", 66 | " data.append([idcode, resolution])\n", 67 | "\n", 68 | "# Create DataFrame\n", 69 | "df_resolu = pd.DataFrame(data, columns=['IDCODE', 'RESOLUTION'])\n", 70 | "\n", 71 | "# Convert RESOLUTION to numeric (if it's still a string)\n", 72 | "df_resolu['RESOLUTION'] = pd.to_numeric(df_resolu['RESOLUTION'], errors='coerce')\n", 73 | "\n", 74 | "# Remove invalid rows (if any)\n", 75 | "df_resolu = df_resolu.dropna()\n", 76 | "\n", 77 | "def filter_pdb_by_resolution_from_dataframe(\n", 78 | " input_folder,\n", 79 | " output_folder_below,\n", 80 | " output_folder_above,\n", 81 | " threshold,\n", 82 | " df_resolu\n", 83 | "):\n", 84 | " \"\"\"\n", 85 | " Filters PDB files based on resolution values from the DataFrame `df_resolu`.\n", 86 | "\n", 87 | " Args:\n", 88 | " input_folder (str): Folder containing original PDB files.\n", 89 | " output_folder_below (str): Folder for PDBs with resolution <= threshold.\n", 90 | " output_folder_above (str): Folder for PDBs with resolution > threshold.\n", 91 | " threshold (float): Resolution cutoff value.\n", 92 | " df_resolu (pd.DataFrame): DataFrame with 'IDCODE' and 'RESOLUTION' columns.\n", 93 | " \"\"\"\n", 94 | " # Create output folders if they don't exist\n", 95 | " os.makedirs(output_folder_below, exist_ok=True)\n", 96 | " os.makedirs(output_folder_above, exist_ok=True)\n", 97 | "\n", 98 | " # Create dictionary mapping IDCODE (uppercase, 4 chars) -> RESOLUTION\n", 99 | " resolution_map = {\n", 100 | " row['IDCODE'][:4].upper(): row['RESOLUTION']\n", 101 | " for _, row in df_resolu.iterrows()\n", 102 | " }\n", 103 | "\n", 104 | " # Process each PDB file in input folder\n", 105 | " for filename in os.listdir(input_folder):\n", 106 | " if filename.endswith(\".pdb\"):\n", 107 | " # Get first 4 characters of filename (uppercase)\n", 108 | " pdb_id = filename[:4].upper()\n", 109 | "\n", 110 | " # Check if PDB exists in our resolution data\n", 111 | " if pdb_id in resolution_map:\n", 112 | " resolution = resolution_map[pdb_id]\n", 113 | " src_path = os.path.join(input_folder, filename)\n", 114 | "\n", 115 | " # Determine destination folder based on resolution\n", 116 | " if resolution <= threshold:\n", 117 | " dest_path = os.path.join(output_folder_below, filename)\n", 118 | " else:\n", 119 | " dest_path = os.path.join(output_folder_above, filename)\n", 120 | "\n", 121 | " # Move the file (using shutil.move instead of copy)\n", 122 | " shutil.move(src_path, dest_path)\n", 123 | " else:\n", 124 | " print(f\"PDB {pdb_id} not found in PDB resolution list.\")\n", 125 | "\n", 126 | "if __name__ == \"__main__\":\n", 127 | " # Configuration settings\n", 128 | " input_folder = \"/content/\" # Folder containing original PDB files\n", 129 | " output_folder_below = \"./pdb_up_to_4A\" # Resolution <= 4.0 Å\n", 130 | " output_folder_above = \"./pdb_above_4A\" # Resolution > 4.0 Å\n", 131 | " threshold = 4.0 # Resolution threshold\n", 132 | "\n", 133 | " # Execute filtering\n", 134 | " filter_pdb_by_resolution_from_dataframe(\n", 135 | " input_folder,\n", 136 | " output_folder_below,\n", 137 | " output_folder_above,\n", 138 | " threshold,\n", 139 | " df_resolu # DataFrame created earlier\n", 140 | " )\n", 141 | " print(\"Filtering complete!\")" 142 | ], 143 | "metadata": { 144 | "colab": { 145 | "base_uri": "https://localhost:8080/" 146 | }, 147 | "id": "VOIGneQV1QPN", 148 | "outputId": "b62e264b-c6c3-48b0-e9c1-9115a862f17d" 149 | }, 150 | "execution_count": 15, 151 | "outputs": [ 152 | { 153 | "output_type": "stream", 154 | "name": "stdout", 155 | "text": [ 156 | "PDB 1ABC not found in PDB resolution list.\n", 157 | "Filtering complete!\n" 158 | ] 159 | } 160 | ] 161 | } 162 | ] 163 | } -------------------------------------------------------------------------------- /ChemFeatX/molecular_descriptors_calculator.py: -------------------------------------------------------------------------------- 1 | import numpy as np 2 | import pandas as pd 3 | from Bio.PDB import PDBParser, PDBIO, NeighborSearch, Selection, DSSP 4 | from Bio.PDB.SASA import ShrakeRupley 5 | from Bio.PDB.ResidueDepth import get_surface, min_dist as bio_min_dist 6 | from collections import defaultdict 7 | from glob import glob 8 | from Bio import PDB 9 | import multiprocessing 10 | from Bio.PDB.ResidueDepth import ResidueDepth 11 | import subprocess 12 | import os 13 | 14 | OUT_PATH = './output' 15 | 16 | # Function to calculate Solvent Accessible Surface Area (SASA) and Relative Accessible Surface Area (RASA) 17 | def calculate_SASA_RASA(model): 18 | # Get all chain IDs in the model 19 | chains = [chain.get_id() for chain in model.get_chains()] 20 | sr = ShrakeRupley() # Initialize SASA calculator 21 | sr.compute(model, level="R") # Compute SASA at the residue level 22 | data_ASA = [] 23 | 24 | for chain_id in chains: 25 | chain = model[chain_id] 26 | for residue in chain: 27 | # Get residue number and store SASA data 28 | residue_num = str(residue.get_id()[1]) + residue.get_id()[2] 29 | residue_num = residue_num.strip() 30 | data_ASA.append((chain_id, residue_num, residue.get_resname(), round(residue.sasa, 2))) 31 | 32 | # Create DataFrame with SASA data 33 | df_SASA = pd.DataFrame(data_ASA, columns=['chain', 'residue_num', 'residue_name', 'SASA']) 34 | 35 | # Define maximum ASA values for amino acids 36 | asa_max = {"ALA": 107.24, "ARG": 233.01, "ASN": 150.85, "ASP": 144.06, 37 | "CYS": 131.46, "GLN": 177.99, "GLU": 171.53, "GLY": 80.54, 38 | "HIS": 180.93, "ILE": 173.40, "LEU": 177.87, "LYS": 196.14, 39 | "MET": 186.80, "PHE": 200.93, "PRO": 133.78, "SER": 115.30, 40 | "THR": 136.59, "TRP": 240.12, "TYR": 213.21, "VAL": 149.34} 41 | 42 | # Calculate RASA and add it to the DataFrame 43 | df_SASA_RASA = df_SASA.copy() 44 | df_SASA_RASA['RASA'] = round((df_SASA_RASA['SASA'] / df_SASA_RASA['residue_name'].str[:3].map(asa_max).fillna(1)) * 100, 3) 45 | 46 | return df_SASA_RASA 47 | 48 | # Function to calculate Half-Sphere Exposure (HSE) values 49 | def calculate_HSE(model): 50 | chains = [chain.get_id() for chain in model.get_chains()] 51 | data_hse = [] 52 | RADIUS = 12.0 # Define radius for HSE calculation 53 | hse_CA = PDB.HSExposure.HSExposureCA(model, RADIUS) 54 | hse_CB = PDB.HSExposure.HSExposureCB(model, RADIUS) 55 | 56 | 57 | for chain_id in chains: 58 | chain = model[chain_id] 59 | for residue in chain: 60 | residue_num = str(residue.get_id()[1]) + residue.get_id()[2] 61 | residue_num = residue_num.strip() 62 | xse = residue.xtra # Retrieve HSE data from residue 63 | entry = { 64 | 'chain': chain_id, 65 | 'residue_num': residue_num , 66 | 'EXP_HSE_B_U': xse.get('EXP_HSE_B_U', None), 67 | 'EXP_HSE_B_D': xse.get('EXP_HSE_B_D', None), 68 | 'EXP_HSE_A_U': xse.get('EXP_HSE_A_U', None), 69 | 'EXP_HSE_A_D': xse.get('EXP_HSE_A_D', None) 70 | } 71 | data_hse.append(entry) 72 | 73 | # Convert HSE data to a DataFrame 74 | return pd.DataFrame(data_hse) 75 | 76 | # Function to calculate hydrophobicity based on a predefined scale 77 | def calculate_HDR(model): 78 | chains = [chain.get_id() for chain in model.get_chains()] 79 | data_HDR = [] 80 | 81 | hdr_scale = {'ILE': 4.5, 'VAL': 4.2, 'LEU': 3.8, 'PHE': 2.8, 'CYS': 2.5, 82 | 'MET': 1.9, 'ALA': 1.8, 'GLY': -0.4, 'THR': -0.7, 'SER': -0.8, 83 | 'TRP': -0.9, 'TYR': -1.3, 'PRO': -1.6, 'HIS': -3.2, 'GLN': -3.5, 84 | 'ASN': -3.5, 'GLU': -3.5, 'ASP': -3.5, 'LYS': -3.9, 'ARG': -4.0} 85 | 86 | for chain_id in chains: 87 | chain = model[chain_id] 88 | for residue in chain: 89 | residue_num = str(residue.get_id()[1]) + residue.get_id()[2] 90 | residue_num = residue_num.strip() 91 | data_HDR.append([chain_id, residue_num, residue.get_resname()]) 92 | 93 | df_HDR = pd.DataFrame(data_HDR, columns=['chain', 'residue_num', 'residue_name']) 94 | df_HDR['hydrophobicity'] = df_HDR['residue_name'].map(hdr_scale) 95 | df_HDR = df_HDR.drop(columns=['residue_name']) 96 | 97 | return df_HDR 98 | 99 | # Function to calculate residue depth (DPX) for each residue in the structure 100 | def calculate_dpx(structure): 101 | data_dpx = [] 102 | rd = ResidueDepth(structure[0]) # Calculate residue depth for the first model 103 | 104 | for chain in structure[0]: 105 | for residue in chain: 106 | residue_num = str(residue.get_id()[1]) + residue.get_id()[2] 107 | residue_num = residue_num.strip() 108 | residue_depth = rd[chain.id, residue.id] 109 | residue_depth = round(residue_depth[0], 3) 110 | 111 | data_dpx.append({ 112 | 'chain': chain.get_id(), 113 | 'residue_num': residue_num, 114 | 'mean_dpx': residue_depth, 115 | }) 116 | 117 | return pd.DataFrame(data_dpx) 118 | 119 | # Function to calculate the protrusion index (IP) for residues 120 | def calculate_IP(model): 121 | data_IP = [] 122 | results = defaultdict(list) 123 | atoms = Selection.unfold_entities(model, 'A') # Get all atoms in the model 124 | ns = NeighborSearch(atoms) # Initialize neighbor search for proximity analysis 125 | 126 | for atom in atoms: 127 | close_atoms = ns.search(atom.coord, 10) # Search atoms within 10 Å radius 128 | parent = atom.get_parent() # Get residue containing the atom 129 | residue_name = parent.get_resname() 130 | residue_df = str(parent.get_id()[1]) + parent.get_id()[2] 131 | residue_id = residue_df.strip() 132 | chain_id = parent.get_full_id()[2] 133 | key = (chain_id, residue_id, residue_name) 134 | results[key].append(len(close_atoms)) 135 | 136 | for key, value in results.items(): 137 | data_residues = (list(key) + value) 138 | chain = data_residues[0] 139 | residue_num = data_residues[1] 140 | residue_name = data_residues[2] 141 | values = data_residues[3:] 142 | mean_contacts = sum(values) / len(values) 143 | max_contacts = max(values) 144 | min_contacts = min(values) 145 | mean_value = indice_protrusion(mean_contacts) 146 | value_max = indice_protrusion(max_contacts) 147 | value_min = indice_protrusion(min_contacts) 148 | data_IP.append([chain, residue_num, mean_value, value_max, value_min]) 149 | 150 | return pd.DataFrame(data_IP, columns=['chain', 'residue_num', 'mean_IP', 'max_IP', 'min_IP']) 151 | 152 | # Function to calculate the Cα (alpha carbon) coordinates for each residue in a PDB model 153 | def calculate_CA(model, pdb_file): 154 | chains = [chain.get_id() for chain in model.get_chains()] 155 | data_DSSP = [] 156 | data_CA = [] 157 | parser = PDBParser() 158 | 159 | for chain_id in chains: 160 | chain = model[chain_id] 161 | for residue in chain: 162 | residue_num = str(residue.get_id()[1]) + residue.get_id()[2] 163 | residue_num = residue_num.strip() 164 | res_id = residue.get_id() 165 | 166 | # Check if the residue contains a Cα atom 167 | if residue.has_id("CA"): 168 | ca_atom = residue["CA"] 169 | data_CA.append({ 170 | 'chain': chain.id, 171 | 'residue_num': residue_num, 172 | 'CA_x': ca_atom.coord[0], 173 | 'CA_y': ca_atom.coord[1], 174 | 'CA_z': ca_atom.coord[2] 175 | }) 176 | 177 | df_CA = pd.DataFrame(data_CA) 178 | 179 | # Return the Cα DataFrame 180 | return df_CA 181 | 182 | # Helper function to calculate the protrusion index (CX) 183 | def indice_protrusion(num_contatos): 184 | radius = 10.0 185 | mean_atomic_volume = 20.1 186 | volume_int = num_contatos * mean_atomic_volume 187 | volume_sphere = (4 / 3) * np.pi * (radius ** 3) 188 | volume_ext = volume_sphere - volume_int 189 | cx_value = round(volume_ext / volume_int, 3) 190 | 191 | # Return the protrusion index 192 | return cx_value 193 | 194 | # Function to calculate DSSP values for secondary structure 195 | def calculate_DSSP(pdb_file): 196 | filename = f'{pdb_file[:-4]}' 197 | subprocess.run(f"mkdssp {pdb_file} --output-format dssp > {filename}.tbl", shell=True) 198 | dssp_file = f'{filename}.tbl' 199 | 200 | # Parse the DSSP file and write relevant data to a CSV 201 | with open(f'{filename}_dssp.csv', "w") as output_file: 202 | subprocess.run( 203 | f"grep -A500000000000 'RESIDUE AA' {dssp_file} | " 204 | f"awk -F '' '{{print $6$7$8$9$10$11\",\"$12\",\"$17\",\"$104$105$106$107$108$109\",\"$110$111$112$113$114$115$116}}' | " 205 | f"tr -d ' '", 206 | shell=True, 207 | stdout=output_file 208 | ) 209 | 210 | # Update the header of the CSV file 211 | with open(f'{filename}_dssp.csv', 'r+') as file: 212 | lines = file.readlines() 213 | lines[0] = 'residue_num,chain,secondary_structure,phi,psi\n' 214 | file.seek(0) 215 | file.writelines(lines) 216 | 217 | df_DSSP = pd.read_csv(f'{filename}_dssp.csv') 218 | df_DSSP['secondary_structure'].fillna('L', inplace=True) # Fill missing values with 'L' (loop) 219 | 220 | # Return the DSSP DataFrame 221 | return df_DSSP 222 | 223 | # Function to process a single PDB file 224 | def process_pdb_file(pdb_file): 225 | # Get the structure pdb 226 | parser = PDBParser() 227 | structure = parser.get_structure("estrutura", pdb_file) 228 | model = structure[0] 229 | 230 | # Calculate various descriptors 231 | df_SASA_RASA = calculate_SASA_RASA(model) 232 | df_HSE = calculate_HSE(model) 233 | df_HDR = calculate_HDR(model) 234 | df_IP = calculate_IP(model) 235 | df_dpx = calculate_dpx(structure) 236 | df_CA = calculate_CA(model, pdb_file) 237 | df_DSSP = calculate_DSSP(pdb_file) 238 | 239 | # Merge all calculated DataFrames 240 | df_final = df_SASA_RASA.merge(df_HSE, on=['chain', 'residue_num'], how='left') 241 | df_final = df_final.merge(df_HDR[['chain', 'residue_num', 'hydrophobicity']], on=['chain', 'residue_num'], how='left') 242 | df_final = df_final.merge(df_IP, on=['chain', 'residue_num'], how='left') 243 | df_final = df_final.merge(df_dpx, on=['chain', 'residue_num'], how='left') 244 | df_final = df_final.merge(df_CA, on=['chain', 'residue_num'], how='left') 245 | df_final['residue_num'] = df_final['residue_num'].astype(str) 246 | df_DSSP['residue_num'] = df_DSSP['residue_num'].astype(str) 247 | df_final = df_final.merge(df_DSSP, on=['chain', 'residue_num'], how='left') 248 | 249 | 250 | # Save the final DataFrame to a CSV file 251 | df_final.to_csv(f"./{OUT_PATH}/{pdb_file[:-4]}.csv", index=False) 252 | 253 | # Main function to process all PDB files 254 | def process_all_pdb_files(): 255 | # Get a list of all PDB files in the current directory 256 | pdb_files = glob("*.pdb") 257 | 258 | # Use multiprocessing to process PDB files in parallel 259 | pool = multiprocessing.Pool(processes=4) # Create a pool with 12 processes 260 | pool.map(process_pdb_file, pdb_files) # Map the processing function to all files 261 | pool.close() # Close the pool 262 | pool.join() # Wait for all processes to complete 263 | 264 | 265 | # Run the main function 266 | if __name__ == "__main__": 267 | # Create output folder 268 | if not os.path.exists(OUT_PATH): 269 | os.mkdir(OUT_PATH) 270 | 271 | process_all_pdb_files() 272 | 273 | print(""" 274 | ________________________ 275 | | | 276 | | May the Feature | 277 | | be with you. | 278 | |________________________| 279 | | | 280 | | | 281 | | | 282 | | | 283 | ____| |____ 284 | |____________| 285 | """) 286 | 287 | print("Thank you for using ChemFeatX, please cite us.") 288 | 289 | -------------------------------------------------------------------------------- /ChemFeatX/examples/output/5j9p_1.csv: -------------------------------------------------------------------------------- 1 | chain,residue_num,residue_name,SASA,RASA,EXP_HSE_B_U,EXP_HSE_B_D,EXP_HSE_A_U,EXP_HSE_A_D,hydrophobicity,mean_IP,max_IP,min_IP,mean_dpx,CA_x,CA_y,CA_z,secondary_structure,phi,psi 2 | H,1,GLN,170.25,95.651,6,4,,,-3.5,2.991,2.158,4.083,1.753,30.638,277.803,20.295,L,360.0,163.0 3 | H,2,VAL,109.42,73.269,7,9,7.0,9.0,4.2,1.573,1.127,2.308,1.908,27.407,277.186,18.379,L,-63.7,120.0 4 | H,3,GLN,56.1,31.519,10,13,10.0,13.0,-3.5,0.74,0.408,1.105,2.132,24.606,278.491,20.59,S,-89.6,-24.4 5 | H,4,LEU,6.59,3.705,19,14,23.0,10.0,3.8,0.237,0.047,0.532,2.586,21.68,277.157,18.55,E,-131.1,108.6 6 | H,5,GLN,53.55,30.086,8,20,4.0,24.0,-3.5,0.596,0.437,0.895,1.894,21.878,273.673,17.032,E,-99.8,120.4 7 | H,6,GLN,29.25,16.434,23,10,26.0,7.0,-3.5,0.303,0.037,0.844,3.124,19.265,272.715,14.44,L,-119.8,149.3 8 | H,7,PRO,36.23,27.082,12,12,8.0,16.0,-1.6,0.735,0.457,1.004,1.902,18.757,269.535,12.367,L,-58.2,149.2 9 | H,8,GLY,57.65,71.579,0,19,2.0,17.0,-0.4,1.271,1.043,1.481,1.71,20.105,269.654,8.812,S,-65.3,-50.3 10 | H,9,ALA,70.37,65.619,7,15,10.0,12.0,1.8,1.144,0.948,1.423,1.821,16.921,268.679,6.992,E,-158.2,158.2 11 | H,10,GLU,61.48,35.842,18,8,14.0,12.0,-3.5,0.764,0.499,1.194,1.833,13.521,267.024,7.41,E,-141.4,117.3 12 | H,11,LEU,130.53,73.385,2,23,2.0,23.0,3.8,1.16,0.797,1.977,1.822,11.599,265.263,4.638,E,-88.9,124.4 13 | H,12,VAL,0.0,0.0,22,4,19.0,7.0,4.2,0.462,0.255,0.641,2.2,7.822,265.465,5.047,E,-124.5,140.5 14 | H,13,LYS,129.44,65.994,2,19,1.0,20.0,-3.9,1.442,0.797,3.008,2.096,4.955,263.945,3.061,L,-86.5,145.5 15 | H,14,PRO,82.73,61.84,5,15,9.0,11.0,-1.6,1.168,0.93,1.511,1.951,2.017,266.182,2.011,T,-55.8,113.2 16 | H,15,GLY,50.03,62.118,1,17,2.0,16.0,-0.4,1.382,1.023,1.742,1.71,-0.496,266.1,4.865,T,108.5,-19.0 17 | H,16,ALA,42.04,39.202,11,11,5.0,17.0,1.8,1.027,0.844,1.194,2.008,1.892,264.669,7.447,L,-81.4,-165.8 18 | H,17,SER,65.07,56.435,8,16,9.0,15.0,-0.8,0.906,0.766,1.171,1.781,3.696,266.442,10.289,E,-138.6,162.8 19 | H,18,VAL,13.28,8.892,19,12,18.0,13.0,4.2,0.427,0.198,0.615,2.251,7.219,267.169,11.532,E,-148.2,149.3 20 | H,19,LYS,117.08,59.692,6,24,9.0,21.0,-3.9,0.786,0.478,1.481,1.946,8.744,268.375,14.807,E,-122.9,97.8 21 | H,20,LEU,0.0,0.0,24,11,22.0,13.0,3.8,0.149,-0.008,0.255,2.848,11.8,270.611,14.437,E,-74.6,151.6 22 | H,21,SER,34.58,29.991,9,26,8.0,27.0,-0.8,0.362,0.205,0.641,2.214,14.195,271.084,17.352,E,-123.5,157.9 23 | H,22,CYS,1.07,0.814,23,15,21.0,17.0,2.5,0.13,0.027,0.198,2.474,16.472,273.883,18.559,E,-146.2,91.3 24 | H,23,LYS,111.28,56.735,5,27,5.0,27.0,-3.9,0.826,0.427,1.935,2.105,19.053,272.976,21.205,E,-78.4,126.4 25 | H,24,ALA,22.79,21.251,22,12,22.0,12.0,1.8,0.451,0.24,0.766,2.215,20.383,276.026,23.044,E,-99.4,147.0 26 | H,25,SER,39.8,34.519,8,14,6.0,16.0,-0.8,0.866,0.667,1.194,2.207,23.847,276.601,24.504,L,-135.9,176.5 27 | H,26,GLY,41.57,51.614,9,6,2.0,13.0,-0.4,1.194,1.105,1.29,1.71,25.739,279.381,26.266,S,76.2,-156.9 28 | H,27,TYR,165.9,77.811,7,11,3.0,15.0,-1.3,1.984,0.737,5.947,1.949,24.003,281.712,28.713,L,-67.1,115.9 29 | H,28,THR,76.22,55.802,15,9,16.0,8.0,-0.7,0.833,0.603,1.105,1.777,20.388,280.584,29.08,L,-113.4,82.8 30 | H,29,PHE,118.19,58.821,7,12,3.0,16.0,2.8,1.213,0.555,2.158,1.836,18.653,283.227,31.198,L,-70.8,172.5 31 | H,30,THR,87.57,64.112,3,17,6.0,14.0,-0.7,0.914,0.544,1.423,2.012,15.053,283.059,32.409,T,-84.9,-11.8 32 | H,31,SER,32.16,27.892,13,16,13.0,16.0,-0.8,0.334,0.133,0.555,2.473,14.138,286.099,30.313,T,-103.2,23.2 33 | H,32,ASP,11.53,8.004,16,21,16.0,21.0,-3.5,0.249,0.126,0.437,2.07,15.124,284.455,27.025,L,-85.6,138.9 34 | H,33,TRP,0.0,0.0,22,20,21.0,21.0,-0.9,-0.058,-0.117,0.042,5.477,12.745,284.294,24.069,E,-115.9,131.0 35 | H,34,ILE,13.28,7.659,28,23,26.0,25.0,4.5,-0.028,-0.078,0.027,3.62,13.128,281.71,21.308,E,-102.8,120.0 36 | H,35,HIS,1.07,0.591,19,25,20.0,24.0,-3.2,-0.079,-0.113,-0.026,7.449,11.866,282.816,17.899,E,-106.7,158.9 37 | H,36,TRP,0.0,0.0,25,22,25.0,22.0,-0.9,-0.037,-0.07,0.037,6.19,11.291,280.908,14.663,E,-128.2,129.6 38 | H,37,VAL,0.0,0.0,18,18,16.0,20.0,4.2,-0.015,-0.07,0.037,5.603,11.756,282.415,11.204,E,-122.0,129.1 39 | H,38,LYS,28.34,14.449,15,19,13.0,21.0,-3.9,0.19,0.074,0.362,2.431,10.554,280.976,7.89,E,-96.9,133.6 40 | H,39,GLN,18.94,10.641,20,11,16.0,15.0,-3.5,0.211,0.12,0.336,1.928,12.478,281.657,4.679,E,-139.2,103.4 41 | H,40,ARG,77.03,33.059,6,17,7.0,16.0,-4.0,0.77,0.478,1.063,1.944,11.403,280.296,1.296,L,-73.7,147.5 42 | H,41,PRO,115.49,86.328,7,12,8.0,11.0,-1.6,1.452,0.912,2.256,1.894,14.11,280.155,-1.414,T,-59.3,125.1 43 | H,42,GLY,82.02,101.838,0,14,3.0,11.0,-0.4,1.904,1.779,2.308,1.71,14.354,283.49,-3.219,T,92.3,-14.9 44 | H,43,HIS,104.2,57.591,10,10,5.0,15.0,-3.2,1.449,0.667,2.721,1.794,12.204,285.168,-0.576,S,-101.1,-176.6 45 | H,44,GLY,28.03,34.803,16,16,18.0,14.0,-0.4,0.447,0.345,0.722,1.71,12.974,287.063,2.621,L,-100.9,-166.8 46 | H,45,LEU,20.36,11.447,23,13,20.0,16.0,3.8,0.105,-0.003,0.302,3.148,12.621,286.379,6.337,L,-80.4,141.6 47 | H,46,GLU,43.3,25.243,14,19,12.0,21.0,-3.5,0.327,0.158,0.591,2.102,9.175,285.658,7.781,E,-134.9,115.0 48 | H,47,TRP,11.48,4.781,19,15,16.0,18.0,-0.9,0.044,-0.074,0.212,2.939,8.41,285.695,11.512,E,-68.2,125.0 49 | H,48,ILE,21.33,12.301,20,17,16.0,21.0,4.5,0.034,-0.003,0.063,2.413,6.444,282.611,12.564,E,-95.4,-57.5 50 | H,49,GLY,0.0,0.0,20,21,20.0,21.0,-0.4,-0.01,-0.048,0.027,4.409,6.158,282.795,16.34,E,-171.8,177.0 51 | H,50,GLU,1.07,0.624,16,23,20.0,19.0,-3.5,-0.046,-0.117,0.053,6.142,7.87,283.179,19.706,E,-137.2,161.8 52 | H,51,ILE,3.62,2.088,18,22,19.0,21.0,4.5,0.058,-0.026,0.191,4.463,8.075,281.31,23.011,E,-160.0,134.4 53 | H,52,ILE,0.0,0.0,15,24,17.0,22.0,4.5,0.154,0.058,0.319,4.054,9.58,281.849,26.457,L,-101.1,113.5 54 | H,52A,PRO,38.1,28.48,22,11,18.0,15.0,-1.6,0.215,0.058,0.532,2.096,10.811,278.503,27.874,T,-58.9,-31.0 55 | H,53,SER,36.72,31.847,10,15,9.0,16.0,-0.8,0.708,0.418,1.217,1.767,10.598,279.803,31.458,T,-59.5,-55.3 56 | H,54,TYR,156.03,73.181,12,8,5.0,15.0,-1.3,1.123,0.722,2.02,1.833,6.83,280.3,31.563,T,-87.8,-44.5 57 | H,55,GLY,45.04,55.923,2,21,10.0,13.0,-0.4,0.762,0.681,0.912,1.821,5.881,278.247,28.513,L,108.0,-0.7 58 | H,56,ARG,108.36,46.504,10,15,8.0,17.0,-4.0,0.526,0.212,0.966,2.037,3.69,280.849,26.83,L,-76.1,141.1 59 | H,57,ALA,25.03,23.34,19,12,21.0,10.0,1.8,0.317,0.226,0.499,1.927,3.929,281.134,23.046,E,-134.8,139.5 60 | H,58,ASN,8.71,5.774,16,15,11.0,20.0,-3.5,0.155,0.069,0.302,2.453,2.658,283.689,20.532,E,-116.2,154.5 61 | H,59,TYR,43.11,20.22,10,22,14.0,18.0,-1.3,0.34,0.184,0.628,2.011,2.152,283.27,16.784,E,-132.6,155.7 62 | H,60,ASN,28.51,18.9,16,15,16.0,15.0,-3.5,0.426,0.24,0.654,1.793,1.936,285.397,13.636,L,-70.0,118.4 63 | H,61,GLU,130.19,75.899,7,12,5.0,14.0,-3.5,1.079,0.555,1.935,1.709,-1.753,286.07,13.001,T,-85.6,-10.4 64 | H,62,LYS,76.03,38.763,11,7,7.0,11.0,-3.9,1.638,1.127,2.859,1.768,-1.094,287.454,9.518,T,-74.9,-20.6 65 | H,63,ILE,66.13,38.137,10,4,6.0,8.0,4.5,1.081,0.489,1.481,1.903,-0.485,283.95,8.165,S,-119.9,-179.6 66 | H,64,GLN,72.74,40.867,7,10,5.0,12.0,-3.5,1.295,0.844,1.638,1.833,-1.993,280.476,8.536,L,-70.1,128.9 67 | H,65,LYS,121.34,61.864,5,14,8.0,11.0,-3.9,1.105,0.844,1.395,1.909,-1.771,279.009,12.04,L,-73.5,97.8 68 | H,66,LYS,62.25,31.738,15,11,12.0,14.0,-3.9,0.721,0.555,1.004,1.871,0.081,275.763,11.329,L,-126.9,-13.7 69 | H,67,ALA,8.11,7.562,22,11,22.0,11.0,1.8,0.353,0.171,0.532,2.131,2.894,275.789,13.89,E,-106.6,139.5 70 | H,68,THR,61.67,45.15,6,23,3.0,26.0,-0.7,0.615,0.371,1.084,2.439,2.611,274.908,17.579,E,-123.6,109.9 71 | H,69,LEU,12.06,6.78,21,14,22.0,13.0,3.8,0.191,0.032,0.437,3.528,5.536,276.025,19.734,E,-83.2,128.3 72 | H,70,THR,56.08,41.057,8,24,4.0,28.0,-0.7,0.495,0.219,1.004,2.292,6.609,273.924,22.713,E,-131.6,166.2 73 | H,71,ALA,46.04,42.932,16,15,22.0,9.0,1.8,0.466,0.327,0.797,1.814,9.716,273.855,24.906,E,-145.1,167.9 74 | H,72,ASP,54.39,37.755,11,11,3.0,19.0,-3.5,1.202,0.667,1.935,1.672,11.649,271.715,27.382,E,-140.5,105.0 75 | H,72A,LYS,144.21,73.524,8,13,10.0,11.0,-3.9,1.514,1.043,2.206,1.871,13.402,273.417,30.302,T,-66.4,-21.6 76 | H,72B,SER,111.76,96.93,0,12,0.0,12.0,-0.8,2.667,2.206,3.342,1.761,15.218,270.188,31.173,T,-68.4,-53.8 77 | H,72C,SER,54.58,47.337,8,7,3.0,12.0,-0.8,1.552,1.148,1.894,1.778,17.28,269.791,27.997,T,-97.9,1.2 78 | H,73,SER,50.53,43.825,12,15,15.0,12.0,-0.8,0.715,0.418,1.084,1.814,17.056,273.48,27.029,T,56.1,46.2 79 | H,74,THR,17.84,13.061,10,21,11.0,20.0,-0.7,0.555,0.336,0.861,1.777,15.591,272.715,23.598,E,-123.7,142.3 80 | H,75,ALA,4.72,4.401,27,14,25.0,16.0,1.8,0.124,0.037,0.191,2.762,12.778,274.438,21.703,E,-104.5,146.1 81 | H,76,PHE,51.93,25.845,11,26,12.0,25.0,2.8,0.469,0.151,0.877,2.866,10.293,272.629,19.458,E,-125.7,146.2 82 | H,77,MET,0.0,0.0,22,14,21.0,15.0,1.9,0.1,-0.035,0.327,4.293,8.068,273.662,16.553,E,-130.4,110.2 83 | H,78,GLN,59.4,33.373,5,20,5.0,20.0,-3.5,0.606,0.319,0.966,2.249,5.26,271.309,15.532,E,-88.9,106.8 84 | H,79,LEU,10.87,6.111,21,12,18.0,15.0,3.8,0.228,-0.012,0.521,2.664,4.307,271.795,11.882,E,-91.9,125.2 85 | H,80,SER,56.82,49.28,7,16,4.0,19.0,-0.8,0.863,0.603,1.241,1.995,0.975,270.172,11.01,E,-118.4,137.5 86 | H,81,SER,64.73,56.141,3,20,2.0,21.0,-0.8,1.077,0.781,1.816,1.791,-0.545,269.308,7.615,S,54.0,71.5 87 | H,82,LEU,3.35,1.883,19,9,20.0,8.0,3.8,0.373,0.069,0.722,2.25,2.222,270.61,5.357,L,-89.4,143.9 88 | H,83,THR,72.03,52.734,2,21,3.0,20.0,-0.7,0.961,0.555,1.511,2.231,1.878,271.38,1.652,L,-117.9,-166.6 89 | H,84,SER,95.0,82.394,1,18,7.0,12.0,-0.8,1.294,1.063,1.855,1.74,4.282,272.513,-1.072,G,-69.9,-19.6 90 | H,85,GLU,58.56,34.14,3,17,4.0,16.0,-3.5,1.144,0.694,1.742,1.857,3.968,276.064,0.261,G,-79.8,-8.5 91 | H,86,ASP,17.55,12.182,23,13,19.0,17.0,-3.5,0.405,0.212,0.694,2.235,5.614,275.054,3.544,G,-101.6,5.8 92 | H,87,SER,30.97,26.86,11,17,12.0,16.0,-0.8,0.499,0.408,0.555,1.865,8.926,273.967,2.011,L,-81.4,104.0 93 | H,88,ALA,3.62,3.376,16,13,11.0,18.0,1.8,0.272,0.219,0.319,2.252,11.5,276.416,3.378,E,-159.7,176.2 94 | H,89,VAL,35.02,23.45,15,21,15.0,21.0,4.2,0.202,0.053,0.362,2.705,14.485,276.962,5.671,E,-91.9,117.7 95 | H,90,TYR,6.84,3.208,23,21,21.0,23.0,-1.3,0.022,-0.008,0.074,3.876,13.322,277.362,9.271,E,-101.8,103.4 96 | H,91,TYR,11.79,5.53,18,25,16.0,27.0,-1.3,0.061,-0.128,0.255,4.215,15.754,279.312,11.447,E,-83.0,160.7 97 | H,92,CYS,0.0,0.0,20,25,24.0,21.0,2.5,-0.025,-0.078,0.032,5.593,15.592,279.738,15.208,E,-130.0,140.2 98 | H,93,ALA,0.0,0.0,22,21,17.0,26.0,1.8,-0.014,-0.053,0.069,5.874,16.911,282.806,17.024,E,-134.3,143.4 99 | H,94,ARG,9.2,3.948,20,19,18.0,21.0,-4.0,0.147,0.027,0.437,2.857,17.509,283.731,20.657,E,-95.4,127.2 100 | H,95,GLU,0.0,0.0,17,16,16.0,17.0,-3.5,-0.0,-0.061,0.08,5.66,16.212,287.065,21.926,E,-114.0,133.2 101 | H,96,ARG,63.19,27.119,6,19,5.0,20.0,-4.0,0.357,0.145,0.654,2.228,17.285,288.469,25.294,L,-81.1,13.4 102 | H,97,GLY,0.0,0.0,18,15,21.0,12.0,-0.4,0.108,0.053,0.151,2.583,13.881,290.141,25.541,S,78.1,18.2 103 | H,98,ASP,27.74,19.256,6,24,8.0,22.0,-3.5,0.218,0.053,0.521,2.425,15.355,293.411,24.307,S,-117.1,9.0 104 | H,99,GLY,0.0,0.0,21,21,21.0,21.0,-0.4,-0.04,-0.082,-0.003,5.559,14.156,293.187,20.709,S,113.6,-66.4 105 | H,100,TYR,25.19,11.815,19,21,21.0,19.0,-1.3,0.155,-0.008,0.694,3.631,17.001,292.168,18.405,S,-71.2,165.3 106 | H,100A,PHE,0.0,0.0,25,17,23.0,19.0,2.8,-0.065,-0.146,0.069,5.712,18.129,288.639,17.555,L,-103.9,105.1 107 | H,101,ALA,49.34,46.009,12,20,9.0,23.0,1.8,0.248,0.108,0.389,2.149,21.661,288.163,18.886,L,-68.8,-48.5 108 | H,102,VAL,30.19,20.216,15,19,11.0,23.0,4.2,0.251,0.114,0.399,2.426,22.232,284.589,17.71,E,-128.6,128.3 109 | H,103,TRP,22.86,9.52,15,20,19.0,16.0,-0.9,0.043,-0.121,0.271,3.352,20.639,282.67,14.837,E,-102.1,160.8 110 | H,104,GLY,0.0,0.0,24,12,22.0,14.0,-0.4,0.215,0.103,0.286,2.113,20.574,278.935,14.176,L,-90.9,170.5 111 | H,105,ALA,74.47,69.442,11,19,6.0,24.0,1.8,0.489,0.362,0.694,1.833,21.974,277.19,11.107,L,-70.7,-21.5 112 | H,106,GLY,8.57,10.641,15,19,19.0,15.0,-0.4,0.271,0.145,0.468,2.138,18.408,276.545,9.977,L,90.3,147.0 113 | H,107,THR,0.0,0.0,18,17,16.0,19.0,-0.7,0.265,0.191,0.319,3.299,16.549,273.369,9.068,E,-114.3,113.1 114 | H,108,THR,60.87,44.564,6,24,6.0,24.0,-0.7,0.617,0.457,0.877,2.28,15.81,272.832,5.376,E,-74.8,99.3 115 | H,109,VAL,4.29,2.873,22,11,19.0,14.0,4.2,0.227,0.097,0.345,3.349,12.31,271.34,5.399,E,-91.3,121.5 116 | H,110,THR,70.12,51.336,5,22,6.0,21.0,-0.7,0.654,0.427,1.084,2.229,11.254,269.693,2.137,E,-114.8,124.4 117 | H,111,VAL,17.14,11.477,16,10,17.0,9.0,4.2,0.539,0.271,0.948,2.469,7.665,268.616,1.487,E,-101.7,105.1 118 | H,112,SER,60.97,52.879,4,13,4.0,13.0,-0.8,1.461,0.877,2.158,2.04,7.559,265.868,-1.143,L,-154.8,161.3 119 | H,113,SER,123.94,107.493,2,10,,,-0.8,2.778,2.02,3.434,1.74,6.319,262.327,-1.768,L,-92.7,360.0 120 | L,1,ASP,117.55,81.598,10,16,,,-3.5,0.77,0.654,0.985,1.672,1.33,295.175,12.056,,, 121 | L,2,ILE,9.14,5.271,23,6,20.0,9.0,4.5,0.341,0.177,0.51,2.324,4.186,297.528,11.178,L,360.0,120.6 122 | L,3,LEU,112.31,63.142,2,25,1.0,26.0,3.8,0.95,0.437,2.02,1.95,5.26,297.417,7.536,L,-85.9,133.5 123 | L,4,LEU,7.52,4.228,20,13,22.0,11.0,3.8,0.198,-0.017,0.51,2.719,8.966,297.732,6.726,E,-116.1,110.8 124 | L,5,THR,70.4,51.541,8,20,5.0,23.0,-0.7,0.667,0.353,1.194,2.322,9.836,298.873,3.2,E,-103.1,128.4 125 | L,6,GLN,8.57,4.815,20,13,23.0,10.0,-3.5,0.229,0.022,0.591,3.58,13.384,298.657,1.843,L,-116.0,111.7 126 | L,7,SER,50.68,43.955,4,22,6.0,20.0,-0.8,0.897,0.694,1.265,1.84,14.153,300.583,-1.348,S,-121.0,134.6 127 | L,8,PRO,62.8,46.943,6,15,6.0,15.0,-1.6,0.974,0.615,1.342,2.118,15.725,299.715,-3.596,L,-86.8,177.9 128 | L,9,ALA,61.57,57.413,3,19,12.0,10.0,1.8,0.944,0.591,1.423,1.898,15.624,295.911,-3.731,S,-75.3,-35.3 129 | L,10,ILE,99.17,57.191,3,19,6.0,16.0,4.5,1.208,0.844,2.11,1.916,19.021,295.758,-5.435,E,-125.4,134.7 130 | L,11,LEU,27.78,15.618,18,8,14.0,12.0,3.8,0.461,0.233,0.737,2.428,21.862,298.211,-4.83,E,-127.1,108.8 131 | L,12,SER,63.18,54.796,1,21,3.0,19.0,-0.8,0.942,0.694,1.368,1.872,24.843,298.395,-7.195,E,-92.5,138.2 132 | L,13,VAL,1.21,0.81,19,5,15.0,9.0,4.2,0.582,0.248,0.812,2.659,28.046,300.134,-6.1,E,-154.8,144.3 133 | L,14,SER,40.34,34.987,1,16,1.0,16.0,-0.8,1.186,0.751,1.935,2.397,31.714,300.354,-7.117,L,-76.1,152.6 134 | L,15,PRO,85.02,63.552,4,16,9.0,11.0,-1.6,1.262,0.948,1.541,1.994,34.436,299.042,-4.755,T,-60.1,145.6 135 | L,16,GLY,52.58,65.284,0,16,3.0,13.0,-0.4,1.205,0.895,1.541,1.71,35.8,301.468,-2.158,T,71.7,16.7 136 | L,17,GLU,84.56,49.297,9,10,7.0,12.0,-3.5,1.006,0.499,1.541,2.027,32.645,303.568,-2.416,L,-115.5,138.3 137 | L,18,ARG,127.87,54.877,4,17,8.0,13.0,-4.0,1.027,0.708,1.423,1.859,30.269,304.483,0.412,L,-66.9,135.0 138 | L,19,VAL,9.66,6.468,20,10,16.0,14.0,4.2,0.264,0.058,0.437,2.461,26.83,302.881,0.134,E,-126.9,158.9 139 | L,20,SER,57.85,50.173,6,25,11.0,20.0,-0.8,0.485,0.294,0.812,1.791,23.551,303.361,2.016,E,-143.8,125.7 140 | L,21,PHE,3.49,1.737,23,16,23.0,16.0,2.8,0.064,-0.057,0.248,3.801,20.53,301.099,2.496,E,-95.0,156.7 141 | L,22,SER,20.81,18.049,10,25,5.0,30.0,-0.8,0.297,0.12,0.641,2.502,17.044,302.386,3.309,E,-121.8,140.9 142 | L,23,CYS,1.29,0.981,28,14,23.0,19.0,2.5,0.08,-0.061,0.184,3.571,14.377,301.146,5.723,E,-140.3,115.8 143 | L,24,ARG,96.58,41.449,5,29,4.0,30.0,-4.0,0.704,0.226,1.605,2.033,11.024,302.902,6.119,E,-116.0,132.9 144 | L,25,ALA,16.48,15.367,24,11,25.0,10.0,1.8,0.386,0.158,0.708,2.249,8.319,302.092,8.668,E,-99.7,148.9 145 | L,26,SER,76.83,66.635,7,13,3.0,17.0,-0.8,1.087,0.751,1.541,1.74,4.591,302.662,8.137,S,-70.3,-16.3 146 | L,27,GLN,72.92,40.969,5,17,3.0,19.0,-3.5,0.872,0.427,1.148,2.086,4.538,304.431,11.506,S,-151.7,163.2 147 | L,28,SER,75.48,65.464,3,20,6.0,17.0,-0.8,0.877,0.555,1.265,1.791,6.985,305.939,13.999,L,-62.5,127.5 148 | L,29,ILE,0.0,0.0,29,6,22.0,13.0,4.5,0.193,-0.044,0.408,3.171,8.986,303.292,15.856,L,-125.0,15.8 149 | L,30,GLY,33.47,41.557,7,18,2.0,23.0,-0.4,0.615,0.521,0.737,2.024,11.587,305.542,17.477,T,67.1,-118.6 150 | L,31,THR,64.54,47.251,9,24,15.0,18.0,-0.7,0.472,0.205,0.828,2.2,15.004,303.908,17.218,T,-123.3,19.9 151 | L,32,ASP,10.71,7.434,18,23,15.0,26.0,-3.5,0.151,0.002,0.286,2.852,13.808,300.325,17.641,L,-85.4,59.1 152 | L,33,ILE,0.0,0.0,27,20,26.0,21.0,4.5,-0.101,-0.163,-0.044,6.538,15.196,299.041,14.343,E,-123.2,149.4 153 | L,34,HIS,0.0,0.0,18,28,19.0,27.0,-3.2,-0.071,-0.132,0.017,7.405,17.819,296.329,13.815,E,-137.8,136.2 154 | L,35,TRP,0.0,0.0,24,25,24.0,25.0,-0.9,-0.094,-0.128,-0.057,6.931,19.968,295.425,10.808,E,-104.0,137.4 155 | L,36,TYR,1.21,0.568,21,23,18.0,26.0,-1.3,-0.063,-0.109,-0.012,5.459,20.956,291.894,9.793,E,-126.0,160.9 156 | L,37,GLN,8.73,4.905,13,22,12.0,23.0,-3.5,0.122,0.022,0.255,2.144,23.186,290.349,7.121,E,-128.0,135.7 157 | 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C,114,PHE,127.99,63.699,5,6,0.0,11.0,2.8,1.516,1.127,2.02,1.873,7.933,313.274,64.394,H,-80.3,-30.6 320 | C,115,VAL,116.03,77.695,6,4,1.0,9.0,4.2,2.027,1.452,2.721,1.918,4.926,312.778,66.684,H,-65.2,-43.5 321 | C,116,GLY,58.05,72.076,6,3,1.0,8.0,-0.4,2.244,1.855,2.859,1.71,6.992,310.842,69.217,T,-75.6,0.7 322 | C,117,ARG,252.85,108.515,0,7,,,-4.0,3.304,2.206,5.129,1.817,9.547,313.679,69.072,L,65.6,360.0 323 | -------------------------------------------------------------------------------- /ChemFeatX/examples/output/3iu3_1.csv: -------------------------------------------------------------------------------- 1 | chain,residue_num,residue_name,SASA,RASA,EXP_HSE_B_U,EXP_HSE_B_D,EXP_HSE_A_U,EXP_HSE_A_D,hydrophobicity,mean_IP,max_IP,min_IP,mean_dpx,CA_x,CA_y,CA_z,secondary_structure,phi,psi 2 | H,3,GLN,108.06,60.711,8,13,,,-3.5,1.0,0.418,1.855,1.958,76.756,-1.446,-5.419,L,360.0,-69.9 3 | H,4,LEU,14.25,8.011,16,13,19.0,10.0,3.8,0.238,0.017,0.489,2.239,73.628,-0.061,-7.123,E,-123.8,100.7 4 | 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L,107,LYS,143.82,73.325,10,6,,,-3.9,1.921,1.148,2.932,2.024,61.85,-26.762,-28.659,L,-87.0,360.0 221 | K,1,GLU,140.49,81.904,10,16,,,-3.5,0.872,0.408,1.706,1.844,89.825,-2.112,-14.543,,, 222 | K,2,LEU,14.56,8.186,15,16,15.0,16.0,3.8,0.168,0.063,0.371,2.018,89.588,1.695,-14.687,L,360.0,133.2 223 | K,3,CYS,4.42,3.362,21,13,19.0,15.0,2.5,0.144,0.108,0.158,2.534,91.673,3.981,-12.453,L,-68.3,113.1 224 | K,4,ASP,47.3,32.834,12,18,9.0,21.0,-3.5,0.336,0.177,0.51,1.975,89.27,5.776,-10.13,L,-84.4,10.4 225 | K,5,ASP,55.05,38.213,15,14,11.0,18.0,-3.5,0.6,0.327,1.127,1.766,92.169,8.028,-9.14,S,-119.5,141.6 226 | K,6,ASP,87.9,61.016,7,19,8.0,18.0,-3.5,0.657,0.567,0.828,1.712,93.557,11.172,-10.8,P,-86.1,147.0 227 | K,7,PRO,17.03,12.73,20,10,22.0,8.0,-1.6,0.401,0.151,0.844,2.19,97.312,11.593,-11.5,P,-59.9,147.0 228 | K,8,PRO,45.89,34.303,11,8,6.0,13.0,-1.6,0.777,0.591,0.985,2.231,99.261,13.643,-8.894,P,-65.5,135.3 229 | K,9,GLU,140.88,82.131,2,13,2.0,13.0,-3.5,1.414,1.148,1.779,1.739,99.514,17.4,-9.522,L,-88.7,97.7 230 | K,10,ILE,43.91,25.323,12,3,9.0,6.0,4.5,1.089,0.722,1.342,1.955,103.224,18.186,-9.163,L,-93.2,133.0 231 | K,11,PRO,93.79,70.108,2,13,0.0,15.0,-1.6,1.883,1.171,3.008,2.001,104.377,21.864,-9.107,T,-57.8,138.4 232 | K,12,HIS,144.36,79.788,6,8,6.0,8.0,-3.2,1.426,0.912,2.206,1.774,106.116,23.068,-12.316,T,61.0,31.5 233 | K,13,ALA,37.86,35.304,13,7,15.0,5.0,1.8,0.737,0.681,0.828,1.768,105.151,19.835,-14.117,L,-136.0,143.8 234 | K,14,THR,48.13,35.237,7,13,4.0,16.0,-0.7,0.861,0.615,1.217,1.852,102.984,18.724,-17.046,E,-121.1,123.5 235 | K,15,PHE,57.43,28.582,13,12,14.0,11.0,2.8,0.366,0.226,0.51,2.019,101.82,15.095,-17.255,E,-101.9,127.1 236 | K,16,LYS,97.91,49.918,6,20,7.0,19.0,-3.9,0.628,0.408,1.171,1.932,101.051,13.397,-20.574,E,-140.9,139.0 237 | K,17,ALA,7.68,7.162,19,9,18.0,10.0,1.8,0.404,0.263,0.532,1.95,100.751,9.769,-21.652,L,-87.1,142.0 238 | K,18,MET,159.52,85.396,2,14,1.0,15.0,1.9,1.132,0.667,2.721,1.864,102.446,8.859,-24.92,S,-81.5,-48.4 239 | K,19,ALA,35.59,33.187,9,16,8.0,17.0,1.8,0.459,0.294,0.694,1.871,100.273,5.803,-25.631,E,-125.3,127.2 240 | K,20,TYR,3.21,1.506,19,14,19.0,14.0,-1.3,0.155,0.037,0.302,3.444,96.78,5.223,-24.208,E,-89.2,129.7 241 | K,21,LYS,74.85,38.162,13,23,13.0,23.0,-3.9,0.423,0.097,1.241,2.7,95.936,1.674,-23.118,E,-74.1,147.6 242 | K,22,GLU,54.0,31.481,10,25,14.0,21.0,-3.5,0.312,0.139,0.478,1.865,93.025,-0.287,-24.646,T,-60.7,111.0 243 | K,23,GLY,2.28,2.831,11,24,7.0,28.0,-0.4,0.034,0.007,0.053,2.115,89.951,0.558,-22.547,T,128.8,-4.2 244 | K,24,THR,0.0,0.0,20,19,20.0,19.0,-0.7,-0.015,-0.061,0.002,4.67,90.598,4.25,-21.868,L,-70.6,141.4 245 | K,25,MET,2.49,1.333,15,23,16.0,22.0,1.9,-0.011,-0.065,0.08,4.61,87.674,6.698,-21.82,E,-115.5,125.1 246 | K,26,LEU,0.0,0.0,18,19,17.0,20.0,3.8,0.075,0.047,0.145,3.686,87.943,10.34,-22.853,E,-111.8,112.4 247 | K,27,ASN,13.08,8.671,17,18,13.0,22.0,-3.5,0.126,0.08,0.198,2.523,84.907,12.452,-21.97,E,-65.2,146.1 248 | K,28,CYS,6.45,4.906,20,17,20.0,17.0,2.5,0.13,0.091,0.191,2.373,83.757,14.976,-24.572,L,-109.5,100.8 249 | K,29,GLU,57.37,33.446,14,19,12.0,21.0,-3.5,0.352,0.158,0.591,1.738,83.183,18.409,-23.035,L,-128.0,155.3 250 | K,30,CYS,48.15,36.627,13,11,,,2.5,0.791,0.555,1.241,1.773,83.187,22.076,-24.101,L,-144.4,360.0 251 | K,36,ARG,153.05,65.684,10,10,,,-4.0,1.403,0.628,2.473,1.937,76.7,21.699,-26.417,L,360.0,120.7 252 | K,37,ILE,30.7,17.705,18,7,16.0,9.0,4.5,0.589,0.38,0.812,2.019,77.001,18.516,-28.557,L,39.9,77.9 253 | K,38,LYS,143.43,73.126,5,19,10.0,14.0,-3.9,1.265,0.681,1.977,1.871,73.363,17.397,-28.44,L,-80.3,-102.6 254 | K,39,SER,105.49,91.492,9,13,4.0,18.0,-0.8,1.134,0.708,2.11,1.74,72.336,14.707,-30.926,S,15.1,-82.4 255 | K,40,GLY,32.38,40.204,11,17,14.0,14.0,-0.4,0.532,0.447,0.641,1.71,74.673,12.155,-29.362,S,-168.8,-178.5 256 | K,41,SER,25.54,22.151,13,19,13.0,19.0,-0.8,0.289,0.177,0.437,1.819,78.239,11.163,-28.522,L,97.0,99.3 257 | K,42,LEU,17.61,9.9,20,19,19.0,20.0,3.8,0.065,0.007,0.139,1.976,79.398,11.221,-24.9,L,-94.9,-75.1 258 | K,43,TYR,3.49,1.637,21,18,20.0,19.0,-1.3,0.015,-0.065,0.158,5.075,82.936,9.859,-24.59,E,-121.2,178.3 259 | K,44,MET,14.65,7.843,19,18,15.0,22.0,1.9,0.12,0.022,0.248,4.384,85.469,8.07,-26.782,E,-119.0,130.0 260 | K,45,LEU,3.39,1.906,16,26,16.0,26.0,3.8,0.031,-0.031,0.114,4.62,86.545,4.491,-26.134,E,-103.6,125.8 261 | K,46,CYS,0.0,0.0,19,17,21.0,15.0,2.5,0.079,0.017,0.151,4.982,89.977,3.212,-27.071,E,-81.7,106.6 262 | K,47,THR,0.0,0.0,14,17,12.0,19.0,-0.7,0.159,0.08,0.255,3.364,89.224,-0.331,-28.278,E,-156.1,164.9 263 | K,48,GLY,5.9,7.326,14,13,11.0,16.0,-0.4,0.367,0.255,0.437,2.161,89.723,-2.648,-31.274,L,-176.4,174.3 264 | K,49,ASN,83.03,55.041,6,16,8.0,14.0,-3.5,1.247,0.722,2.256,1.722,89.88,-6.181,-32.674,L,-76.1,-170.6 265 | K,50,SER,128.52,111.466,2,13,2.0,13.0,-0.8,2.473,1.672,3.631,1.739,92.667,-8.773,-32.428,S,-57.7,-27.9 266 | K,51,SER,87.66,76.028,0,10,0.0,10.0,-0.8,2.656,2.158,3.736,1.799,94.879,-6.913,-34.931,S,-110.7,-11.8 267 | K,52,HIS,121.28,67.031,5,11,3.0,13.0,-3.2,1.805,0.861,3.631,1.754,93.986,-3.219,-34.445,L,-131.8,169.8 268 | K,53,SER,38.93,33.764,13,11,16.0,8.0,-0.8,0.573,0.457,0.751,1.86,93.41,-0.391,-31.97,L,-147.6,138.3 269 | K,54,SER,62.86,54.519,10,20,5.0,25.0,-0.8,0.421,0.24,0.694,2.121,91.374,2.795,-32.456,E,-162.8,162.4 270 | K,55,TRP,39.84,16.592,14,17,18.0,13.0,-0.9,0.174,-0.012,0.681,3.093,89.113,5.354,-30.788,E,-87.1,134.8 271 | K,56,ASP,28.13,19.527,24,9,17.0,16.0,-3.5,0.314,0.114,0.579,2.248,85.467,4.397,-31.268,L,-73.3,-55.6 272 | K,57,ASN,26.69,17.693,17,10,17.0,10.0,-3.5,0.367,0.255,0.51,1.812,83.458,7.632,-31.463,L,-105.2,170.1 273 | K,58,GLN,160.41,90.123,4,23,7.0,20.0,-3.5,1.199,0.603,3.253,1.778,83.805,11.229,-32.721,L,-116.4,149.0 274 | K,59,CYS,17.41,13.244,19,11,19.0,11.0,2.5,0.377,0.226,0.478,2.076,82.923,14.346,-30.686,L,-123.9,121.4 275 | K,60,GLN,135.91,76.358,8,16,2.0,22.0,-3.5,0.883,0.427,1.977,2.083,81.268,17.602,-31.825,L,-97.2,-179.8 276 | K,61,CYS,23.89,18.173,10,11,14.0,7.0,2.5,0.739,0.478,1.194,2.033,80.421,20.801,-29.859,L,-162.7,163.4 277 | K,62,THR,92.8,67.941,4,11,0.0,15.0,-0.7,1.657,1.127,2.308,1.848,78.497,24.115,-29.888,L,-147.2,-127.2 278 | K,63,SER,121.83,105.663,2,9,,,-0.8,3.239,2.308,4.083,1.887,77.417,26.499,-27.075,L,-158.0,360.0 279 | K,101,PRO,157.15,117.469,6,9,,,-1.6,1.866,1.605,2.361,1.834,100.884,-1.854,-31.158,L,360.0,-19.4 280 | K,102,GLY,35.87,44.537,0,18,7.0,11.0,-0.4,1.004,0.781,1.194,1.78,98.329,-2.737,-28.455,L,125.4,-18.8 281 | K,103,HIS,68.86,38.059,11,17,13.0,15.0,-3.2,0.742,0.447,1.29,1.924,97.58,0.873,-27.518,E,-123.8,162.2 282 | K,104,CYS,3.49,2.655,19,9,17.0,11.0,2.5,0.307,0.198,0.371,2.048,95.787,3.838,-29.097,E,-91.9,154.0 283 | K,105,ARG,203.08,87.155,3,18,3.0,18.0,-4.0,1.25,0.447,5.723,1.831,97.498,7.053,-30.2,E,-89.8,152.8 284 | K,106,GLU,82.86,48.306,7,17,8.0,16.0,-3.5,0.743,0.628,1.023,1.77,96.36,10.396,-28.728,P,-55.9,129.2 285 | K,107,PRO,9.12,6.817,20,7,19.0,8.0,-1.6,0.515,0.24,0.948,2.239,93.161,11.639,-30.463,P,-69.6,141.3 286 | K,108,PRO,108.4,81.029,1,14,0.0,15.0,-1.6,1.297,0.948,1.935,1.93,93.33,14.869,-32.538,P,-68.3,137.5 287 | K,109,PRO,102.59,76.686,6,13,8.0,11.0,-1.6,1.533,1.217,1.855,1.959,91.742,17.974,-30.886,P,-55.3,136.5 288 | K,110,TRP,45.6,18.991,12,5,10.0,7.0,-0.9,0.438,0.103,1.105,2.265,88.123,18.743,-31.805,L,-96.9,178.5 289 | K,111,GLU,168.51,98.239,8,9,2.0,15.0,-3.5,1.742,1.084,3.168,1.732,86.368,22.09,-32.358,S,-51.1,-41.7 290 | K,112,ASN,82.41,54.63,8,10,6.0,12.0,-3.5,1.018,0.628,1.638,1.941,85.955,23.059,-28.682,S,-142.3,112.9 291 | K,113,GLU,63.71,37.142,12,10,13.0,9.0,-3.5,0.714,0.499,1.148,1.918,87.766,21.475,-25.728,L,-146.1,126.1 292 | K,114,ALA,67.79,63.213,3,11,2.0,12.0,1.8,1.26,1.004,1.573,1.819,88.868,23.154,-22.491,L,-97.8,155.7 293 | K,115,THR,119.92,87.796,5,5,0.0,10.0,-0.7,2.242,1.452,3.168,1.777,91.803,22.666,-20.061,S,56.3,-164.0 294 | K,116,GLU,114.72,66.88,7,10,5.0,12.0,-3.5,1.442,0.895,2.416,1.763,93.799,19.439,-19.757,S,-73.3,140.6 295 | K,117,ARG,55.74,23.922,18,8,17.0,9.0,-4.0,0.429,0.263,0.694,1.857,91.573,16.562,-20.916,L,-65.3,135.2 296 | K,118,ILE,92.28,53.218,15,12,12.0,15.0,4.5,0.478,0.255,0.861,1.96,89.706,14.638,-18.192,L,-87.1,90.1 297 | K,119,TYR,32.64,15.309,18,16,20.0,14.0,-1.3,0.16,0.097,0.286,2.396,90.624,11.062,-19.101,E,-81.9,165.1 298 | K,120,HIS,8.23,4.549,21,15,19.0,17.0,-3.2,0.03,-0.044,0.074,2.752,89.56,7.846,-17.418,E,-124.6,95.7 299 | K,121,PHE,19.09,9.501,21,21,20.0,22.0,2.8,0.013,-0.022,0.063,2.41,92.697,5.697,-17.52,L,-75.7,165.0 300 | K,122,VAL,4.83,3.234,13,23,14.0,22.0,4.2,0.193,0.108,0.319,3.22,92.922,1.924,-17.079,L,-106.9,160.4 301 | K,123,VAL,37.16,24.883,10,19,13.0,16.0,4.2,0.513,0.286,1.004,2.413,95.044,-0.019,-14.573,T,-59.3,130.4 302 | K,124,GLY,41.41,51.415,6,21,4.0,23.0,-0.4,0.597,0.499,0.681,1.912,98.669,-0.234,-15.752,T,98.4,0.7 303 | K,125,GLN,6.56,3.686,25,10,22.0,13.0,-3.5,0.201,0.103,0.311,2.627,98.656,3.064,-17.659,L,-79.7,141.2 304 | K,126,MET,73.61,39.406,4,23,7.0,20.0,1.9,0.539,0.255,1.316,2.016,101.798,5.204,-17.395,B,-128.4,123.6 305 | K,127,VAL,1.21,0.81,17,12,18.0,11.0,4.2,0.237,0.12,0.371,2.854,102.158,8.967,-17.955,L,-109.3,160.6 306 | K,128,TYR,99.77,46.794,8,14,5.0,17.0,-1.3,0.766,0.353,1.368,1.902,105.309,11.111,-18.089,E,-121.2,135.6 307 | K,129,TYR,49.8,23.357,15,10,13.0,12.0,-1.3,0.449,0.327,0.766,2.327,106.081,14.435,-16.416,E,-89.7,143.4 308 | K,130,GLN,125.59,70.56,4,17,4.0,17.0,-3.5,1.282,0.737,2.158,1.863,108.033,17.185,-18.195,E,-131.7,137.0 309 | K,131,CYS,70.34,53.507,7,11,9.0,9.0,2.5,1.105,0.812,1.541,1.877,109.62,20.333,-16.755,L,-87.1,116.5 310 | K,132,VAL,95.5,63.948,4,9,3.0,10.0,4.2,1.872,1.368,2.656,1.904,108.674,23.431,-18.759,S,-106.3,107.2 311 | K,133,GLN,172.9,97.14,0,11,0.0,11.0,-3.5,3.215,1.935,6.718,1.753,110.951,26.427,-17.973,S,68.6,-24.2 312 | K,134,GLY,17.32,21.505,9,3,5.0,7.0,-0.4,1.715,1.511,1.855,1.71,111.163,25.298,-14.323,L,-81.8,117.3 313 | K,135,TYR,206.18,96.703,0,12,1.0,11.0,-1.3,3.047,1.977,6.443,1.78,114.675,23.875,-13.977,L,-97.7,105.3 314 | K,136,ARG,159.54,68.469,4,10,4.0,10.0,-4.0,1.398,1.084,1.935,1.807,115.172,20.856,-11.705,L,-154.1,124.0 315 | K,137,ALA,92.47,86.227,10,4,9.0,5.0,1.8,2.177,1.977,2.593,1.768,116.771,17.55,-12.736,L,-149.5,43.8 316 | K,138,LEU,157.3,88.435,0,7,0.0,7.0,3.8,3.342,2.416,4.484,1.85,118.484,15.988,-9.696,S,-69.3,-29.0 317 | K,139,HIS,147.99,81.794,5,5,4.0,6.0,-3.2,2.422,2.158,2.859,1.813,116.548,12.844,-10.629,L,-84.8,112.3 318 | K,140,ARG,224.84,96.494,0,7,1.0,6.0,-4.0,4.294,2.932,9.42,1.836,118.306,11.623,-13.798,L,-74.4,-59.6 319 | K,141,GLY,65.59,81.438,0,9,0.0,9.0,-0.4,2.877,2.593,3.168,1.71,116.133,8.681,-14.92,S,-86.3,112.7 320 | K,142,PRO,105.57,78.913,8,7,9.0,6.0,-1.6,1.672,1.29,2.256,1.834,112.471,9.752,-15.194,L,-86.2,114.4 321 | K,143,ALA,92.91,86.637,1,12,2.0,11.0,1.8,1.481,1.29,1.855,1.768,109.937,7.058,-14.199,L,-155.6,98.1 322 | K,144,GLU,92.67,54.026,9,13,5.0,17.0,-3.5,0.922,0.532,1.368,1.808,106.78,7.852,-12.204,L,-149.3,174.2 323 | K,145,SER,5.58,4.84,16,12,18.0,10.0,-0.8,0.365,0.302,0.603,2.619,102.936,7.769,-12.255,L,60.1,82.9 324 | K,146,VAL,47.65,31.907,6,22,8.0,20.0,4.2,0.534,0.353,0.895,1.949,101.629,4.252,-12.987,B,-131.3,143.9 325 | K,147,CYS,4.29,3.263,18,9,18.0,9.0,2.5,0.29,0.108,0.51,3.056,98.251,2.726,-12.092,L,-82.9,128.9 326 | K,148,LYS,119.66,61.007,6,17,4.0,19.0,-3.9,0.976,0.532,2.308,2.206,98.358,-0.239,-9.707,E,-136.0,142.4 327 | K,149,MET,112.94,60.46,6,13,8.0,11.0,1.9,1.168,0.861,1.742,1.862,95.707,-2.321,-7.953,E,-87.4,88.5 328 | K,150,THR,34.34,25.141,5,8,5.0,8.0,-0.7,1.8,1.423,2.158,1.929,96.96,-2.098,-4.361,E,-83.6,98.9 329 | K,151,HIS,172.11,95.125,0,7,0.0,7.0,-3.2,2.969,2.361,3.53,1.754,94.947,-4.788,-2.497,T,42.7,31.3 330 | K,152,GLY,55.29,68.649,2,11,3.0,10.0,-0.4,2.17,1.605,2.721,1.71,91.592,-3.562,-3.88,T,128.6,-28.7 331 | K,153,LYS,154.57,78.806,6,12,5.0,13.0,-3.9,1.501,0.912,2.532,1.95,91.984,0.175,-4.521,E,-116.1,142.9 332 | K,154,THR,27.31,19.994,17,8,19.0,6.0,-0.7,0.466,0.286,0.654,1.964,93.664,1.949,-7.454,E,-83.1,144.5 333 | K,155,ARG,138.39,59.392,4,20,4.0,20.0,-4.0,0.98,0.408,2.656,1.94,96.492,4.458,-6.884,E,-149.1,160.4 334 | K,156,TRP,45.4,18.907,14,10,,,-0.9,0.271,0.027,0.722,2.8,99.133,6.562,-8.665,L,-107.0,360.0 335 | -------------------------------------------------------------------------------- /ChemFeatX/examples/output/1dqj_1.csv: -------------------------------------------------------------------------------- 1 | chain,residue_num,residue_name,SASA,RASA,EXP_HSE_B_U,EXP_HSE_B_D,EXP_HSE_A_U,EXP_HSE_A_D,hydrophobicity,mean_IP,max_IP,min_IP,mean_dpx,CA_x,CA_y,CA_z,secondary_structure,phi,psi 2 | H,1,GLU,183.21,106.809,3,7,,,-3.5,2.94,2.065,3.846,1.709,80.761,34.188,36.315,L,360.0,141.9 3 | H,2,VAL,49.61,33.219,17,5,15.0,7.0,4.2,0.821,0.327,1.368,1.966,81.323,34.531,32.571,L,-75.9,135.1 4 | H,3,GLN,105.6,59.329,5,18,2.0,21.0,-3.5,1.034,0.362,2.473,1.879,81.703,38.05,31.185,E,-136.5,142.4 5 | H,4,LEU,16.25,9.136,21,13,25.0,9.0,3.8,0.168,-0.022,0.468,2.802,82.154,39.472,27.68,E,-118.4,149.7 6 | H,5,GLN,94.35,53.009,7,23,3.0,27.0,-3.5,0.645,0.279,1.605,1.982,83.608,42.765,26.431,E,-148.9,122.1 7 | H,6,GLU,9.64,5.62,22,13,25.0,10.0,-3.5,0.255,0.069,0.667,2.68,83.797,44.145,22.878,E,-88.4,152.5 8 | H,7,SER,54.04,46.869,7,21,4.0,24.0,-0.8,0.624,0.371,1.063,1.95,86.6,46.458,21.728,E,-163.3,152.0 9 | H,8,GLY,44.12,54.78,20,4,10.0,14.0,-0.4,0.952,0.844,1.105,1.71,88.102,47.843,18.53,S,146.7,175.4 10 | H,9,PRO,79.32,59.291,11,10,8.0,13.0,-1.6,1.123,0.667,1.452,2.155,87.955,50.851,16.136,L,-49.0,133.9 11 | H,10,SER,67.08,58.179,3,21,11.0,13.0,-0.8,1.112,0.722,2.11,1.853,84.739,52.845,16.546,S,-90.3,-11.4 12 | H,11,LEU,105.6,59.369,2,24,3.0,23.0,3.8,1.074,0.667,1.935,1.901,85.118,54.317,13.067,E,-132.7,125.5 13 | H,12,VAL,7.25,4.855,24,5,20.0,9.0,4.2,0.311,0.198,0.437,2.371,85.649,52.479,9.766,E,-126.2,138.4 14 | H,13,LYS,131.17,66.876,2,21,1.0,22.0,-3.9,1.181,0.603,3.253,2.215,85.832,54.085,6.322,L,-86.6,148.0 15 | H,14,PRO,51.77,38.698,5,16,9.0,12.0,-1.6,0.887,0.708,1.148,1.994,83.674,52.841,3.41,T,-48.9,142.6 16 | H,15,SER,77.26,67.008,1,17,2.0,16.0,-0.8,1.205,0.844,1.742,1.808,85.229,49.88,1.539,T,78.2,-16.7 17 | H,16,GLN,96.66,54.306,11,11,6.0,16.0,-3.5,1.086,0.567,2.065,2.012,87.549,49.188,4.477,S,-84.6,-177.7 18 | H,17,THR,61.84,45.274,8,18,8.0,18.0,-0.7,0.656,0.389,1.023,1.89,87.47,46.389,7.037,L,-102.5,134.4 19 | H,18,LEU,1.21,0.68,25,11,21.0,15.0,3.8,0.07,-0.09,0.233,3.437,85.636,46.405,10.374,E,-96.3,126.0 20 | H,19,SER,64.52,55.958,5,28,9.0,24.0,-0.8,0.496,0.371,0.781,1.815,87.406,44.484,13.182,E,-127.4,128.8 21 | H,20,LEU,3.49,1.962,24,14,21.0,17.0,3.8,0.132,-0.003,0.212,2.976,86.114,43.825,16.692,E,-130.6,150.2 22 | H,21,THR,32.69,23.933,9,25,9.0,25.0,-0.7,0.329,0.205,0.51,2.475,87.482,41.807,19.604,E,-119.0,140.1 23 | H,22,CYS,0.0,0.0,25,14,24.0,15.0,2.5,0.028,-0.07,0.114,4.531,85.449,40.032,22.307,E,-121.7,115.2 24 | H,23,SER,35.12,30.46,7,28,4.0,31.0,-0.8,0.332,0.191,0.628,2.109,87.368,39.254,25.458,E,-92.0,125.1 25 | H,24,VAL,7.5,5.022,23,13,23.0,13.0,4.2,0.208,-0.065,0.521,2.913,85.984,36.309,27.398,E,-101.7,128.9 26 | H,25,THR,67.61,49.498,6,17,4.0,19.0,-0.7,0.945,0.615,1.171,2.005,86.583,36.15,31.148,E,-129.7,146.8 27 | H,26,GLY,75.19,93.357,9,8,1.0,16.0,-0.4,1.541,1.342,1.894,1.71,85.388,33.577,33.66,S,104.6,-50.1 28 | H,27,ASP,54.41,37.769,17,9,13.0,13.0,-3.5,0.651,0.418,0.966,1.672,85.341,30.644,31.258,S,-131.3,165.4 29 | H,28,SER,37.1,32.177,10,20,8.0,22.0,-0.8,0.51,0.271,0.708,2.321,87.452,29.384,28.347,L,-76.6,144.6 30 | H,29,VAL,0.0,0.0,20,17,24.0,13.0,4.2,0.156,0.002,0.294,4.025,86.646,30.515,24.806,T,-71.7,-5.1 31 | H,30,THR,23.45,17.168,9,23,12.0,20.0,-0.7,0.347,0.205,0.579,2.674,86.879,26.819,23.935,T,-100.9,3.8 32 | H,31,SER,9.64,8.361,16,18,16.0,18.0,-0.8,0.271,0.158,0.447,2.383,84.039,25.938,26.303,S,-117.6,45.1 33 | H,32,ASP,12.86,8.927,19,23,22.0,20.0,-3.5,0.03,-0.044,0.139,2.951,80.953,27.399,24.589,S,169.8,165.0 34 | H,33,TYR,0.0,0.0,21,23,19.0,25.0,-1.3,-0.061,-0.113,0.022,5.414,79.713,28.627,21.206,L,-95.3,145.5 35 | H,34,TRP,2.42,1.008,24,26,25.0,25.0,-0.9,-0.07,-0.124,0.012,4.472,80.179,32.358,20.579,E,-124.9,142.3 36 | H,35,SER,0.0,0.0,19,26,19.0,26.0,-0.8,-0.093,-0.121,-0.07,3.489,78.204,34.793,18.429,E,-130.1,171.7 37 | H,36,TRP,0.0,0.0,25,22,23.0,24.0,-0.9,-0.085,-0.113,-0.022,5.66,78.161,38.343,17.069,E,-129.6,127.4 38 | H,37,ILE,2.28,1.315,21,21,19.0,23.0,4.5,-0.056,-0.086,-0.022,4.376,74.88,40.29,16.926,E,-127.2,141.5 39 | H,38,ARG,5.47,2.348,16,24,20.0,20.0,-4.0,0.074,0.007,0.133,4.205,74.336,43.795,15.535,E,-125.0,146.3 40 | H,39,LYS,24.02,12.246,16,17,16.0,17.0,-3.9,0.2,0.08,0.294,2.366,71.624,46.39,16.135,E,-121.1,110.2 41 | H,40,PHE,51.52,25.641,10,15,9.0,16.0,2.8,0.479,0.319,0.781,1.987,71.107,48.931,13.336,L,-68.5,163.2 42 | H,41,PRO,95.92,71.7,6,12,7.0,11.0,-1.6,1.168,0.708,1.855,1.865,70.103,52.572,14.068,T,-49.9,-40.9 43 | H,42,GLY,65.95,81.885,5,9,1.0,13.0,-0.4,1.698,1.541,2.11,1.783,66.456,51.769,13.387,T,-65.4,-8.2 44 | H,43,ASN,64.54,42.784,14,14,16.0,12.0,-3.5,0.814,0.389,1.217,1.903,66.761,49.279,16.268,L,92.7,-3.8 45 | H,44,LYS,129.44,65.994,7,19,8.0,18.0,-3.9,0.891,0.399,2.206,2.089,66.369,46.078,14.24,L,-72.0,145.3 46 | H,45,LEU,20.38,11.458,20,12,21.0,11.0,3.8,0.091,-0.044,0.263,3.009,68.567,43.121,15.203,E,-103.4,144.0 47 | H,46,GLU,25.46,14.843,15,20,13.0,22.0,-3.5,0.163,0.053,0.319,2.211,70.64,40.882,12.937,E,-132.7,126.6 48 | H,47,TYR,9.52,4.465,19,18,19.0,18.0,-1.3,-0.04,-0.117,0.08,2.76,72.308,37.644,14.052,E,-86.6,102.3 49 | H,48,MET,0.0,0.0,20,20,18.0,22.0,1.9,-0.076,-0.109,-0.053,5.843,75.628,37.876,12.192,E,-67.2,-40.2 50 | H,49,GLY,0.0,0.0,20,21,18.0,23.0,-0.4,-0.092,-0.109,-0.078,6.156,76.949,34.417,12.989,E,161.1,-178.3 51 | H,50,TYR,0.0,0.0,20,20,19.0,21.0,-1.3,-0.072,-0.106,-0.017,5.403,78.653,32.137,15.459,E,-154.5,162.5 52 | H,51,ILE,4.83,2.785,17,20,16.0,21.0,4.5,-0.011,-0.113,0.205,4.507,81.613,29.832,15.942,E,-125.0,126.4 53 | H,52,SER,0.0,0.0,16,18,18.0,16.0,-0.8,0.058,-0.008,0.151,5.26,81.121,26.478,17.669,L,-100.2,173.6 54 | H,53,TYR,50.8,23.826,17,17,13.0,21.0,-1.3,0.252,0.037,0.521,2.58,83.465,24.089,19.531,T,-43.0,-41.5 55 | H,54,SER,58.83,51.023,11,15,7.0,19.0,-0.8,0.746,0.408,1.29,1.875,84.836,22.408,16.391,T,-74.1,-9.5 56 | H,55,GLY,33.51,41.607,3,22,12.0,13.0,-0.4,0.615,0.544,0.708,1.895,85.822,25.777,14.956,S,96.6,-6.0 57 | H,56,SER,26.57,23.044,9,13,7.0,15.0,-0.8,0.489,0.24,0.667,2.311,83.049,25.507,12.378,L,-69.5,140.8 58 | H,57,THR,48.69,35.647,14,16,18.0,12.0,-0.7,0.407,0.271,0.641,1.964,81.281,28.766,11.635,E,-119.7,155.6 59 | H,58,TYR,54.31,25.473,18,15,12.0,21.0,-1.3,0.197,0.027,0.408,2.222,77.84,29.751,10.46,E,-128.4,125.5 60 | H,59,TYR,36.94,17.326,13,18,15.0,16.0,-1.3,0.259,0.108,0.51,2.226,77.437,33.114,8.751,E,-119.2,144.0 61 | H,60,HIS,14.15,7.821,15,13,16.0,12.0,-3.2,0.299,0.145,0.489,2.891,74.281,35.015,7.871,L,-67.1,128.0 62 | H,61,PRO,68.66,51.323,5,13,1.0,17.0,-1.6,0.88,0.628,1.217,1.878,73.747,34.767,4.069,T,-59.1,-39.5 63 | H,62,SER,65.55,56.852,8,9,3.0,14.0,-0.8,0.985,0.722,1.481,1.769,72.533,38.368,3.836,T,-78.1,54.8 64 | H,63,LEU,16.04,9.018,15,8,14.0,9.0,3.8,0.399,0.074,0.781,2.319,76.099,39.284,4.717,T,175.9,-53.4 65 | H,64,LYS,115.59,58.932,8,12,10.0,10.0,-3.9,0.987,0.667,1.241,2.077,78.038,36.083,4.049,T,-24.0,137.8 66 | H,65,SER,108.41,94.024,5,13,0.0,18.0,-0.8,1.257,0.985,2.158,1.834,81.29,36.334,2.107,T,107.0,-44.0 67 | H,66,ARG,57.39,24.63,16,9,11.0,14.0,-4.0,0.516,0.294,0.812,1.896,82.268,39.568,3.855,S,-85.0,-20.7 68 | H,67,ILE,7.5,4.325,19,12,23.0,8.0,4.5,0.177,-0.065,0.457,3.142,82.211,38.104,7.353,E,-97.6,146.4 69 | H,68,SER,34.44,29.87,9,21,6.0,24.0,-0.8,0.383,0.205,0.861,1.895,84.76,36.009,9.198,E,-146.3,134.8 70 | H,69,ILE,6.43,3.708,20,17,24.0,13.0,4.5,0.14,-0.008,0.327,3.274,84.699,34.91,12.833,E,-124.2,127.5 71 | H,70,THR,65.31,47.815,6,28,3.0,31.0,-0.7,0.452,0.184,0.912,2.218,87.821,33.581,14.543,E,-135.6,169.1 72 | H,71,ARG,73.34,31.475,22,12,23.0,11.0,-4.0,0.342,0.164,0.797,2.107,89.11,32.873,18.039,E,-140.9,159.8 73 | H,72,ASP,41.67,28.925,11,9,3.0,17.0,-3.5,0.95,0.532,1.573,2.066,92.399,32.828,19.931,E,-131.2,104.4 74 | H,72A,THR,81.06,59.345,4,15,9.0,10.0,-0.7,1.148,0.966,1.423,1.863,92.555,30.213,22.707,T,-62.4,-33.5 75 | H,72B,SER,114.69,99.471,0,12,0.0,12.0,-0.8,2.065,1.605,2.656,1.74,95.725,31.615,24.283,T,-72.1,-28.1 76 | H,72C,LYS,128.63,65.581,8,9,4.0,13.0,-3.9,1.417,0.781,2.721,1.932,94.192,35.091,24.704,T,-100.5,-11.0 77 | H,73,ASN,31.26,20.723,12,14,14.0,12.0,-3.5,0.45,0.248,0.681,1.948,90.708,33.735,25.352,T,58.2,51.8 78 | H,74,GLN,37.05,20.816,10,23,16.0,17.0,-3.5,0.387,0.151,0.797,2.955,89.103,36.075,22.835,E,-140.2,163.2 79 | H,75,TYR,0.0,0.0,22,17,20.0,19.0,-1.3,-0.06,-0.146,0.047,6.051,87.222,35.7,19.575,E,-137.8,157.8 80 | H,76,TYR,47.9,22.466,13,23,13.0,23.0,-1.3,0.329,0.091,0.812,1.999,86.894,38.161,16.722,E,-128.7,168.4 81 | H,77,LEU,4.56,2.564,23,15,20.0,18.0,3.8,0.051,-0.061,0.226,3.142,84.754,39.637,13.984,E,-131.6,130.7 82 | H,78,GLN,70.94,39.856,7,24,6.0,25.0,-3.5,0.53,0.184,1.127,2.136,86.01,40.845,10.615,E,-127.6,129.8 83 | H,79,LEU,0.0,0.0,19,15,18.0,16.0,3.8,0.151,-0.008,0.327,4.608,83.585,42.422,8.139,E,-133.4,110.7 84 | H,80,ASN,51.47,34.12,6,18,5.0,19.0,-3.5,0.667,0.408,1.241,2.318,85.058,43.486,4.788,L,-80.2,165.6 85 | H,81,SER,65.58,56.878,5,17,1.0,21.0,-0.8,0.774,0.555,1.171,1.794,84.007,46.191,2.331,S,39.9,57.1 86 | H,82,VAL,2.14,1.433,20,8,21.0,7.0,4.2,0.3,0.097,0.532,3.25,81.716,48.039,4.691,L,-73.1,162.0 87 | H,83,THR,64.92,47.529,2,21,2.0,21.0,-0.7,0.716,0.38,1.241,2.23,79.322,50.802,3.62,L,-136.9,168.9 88 | H,84,THR,72.83,53.32,2,19,9.0,12.0,-0.7,0.977,0.615,1.573,1.874,77.392,53.294,5.758,G,-48.2,-30.6 89 | H,85,GLU,119.58,69.714,2,20,4.0,18.0,-3.5,1.241,0.579,2.656,1.766,74.714,50.572,6.151,G,-64.2,-12.1 90 | H,86,ASP,3.21,2.228,21,13,16.0,18.0,-3.5,0.193,0.085,0.389,2.398,77.056,48.588,8.424,G,-91.2,5.9 91 | H,87,THR,30.72,22.491,11,16,11.0,16.0,-0.7,0.385,0.255,0.521,2.013,76.815,51.397,10.981,L,-69.4,126.8 92 | H,88,ALA,6.04,5.632,16,14,12.0,18.0,1.8,0.248,0.151,0.311,2.197,75.401,49.786,14.125,E,-177.4,178.2 93 | H,89,THR,34.17,25.016,14,21,12.0,23.0,-0.7,0.2,0.037,0.353,2.6,75.918,48.699,17.712,E,-98.9,124.7 94 | H,90,TYR,0.0,0.0,24,22,23.0,23.0,-1.3,-0.017,-0.07,0.091,5.641,77.811,45.412,17.744,E,-105.6,135.3 95 | H,91,TYR,10.71,5.023,19,25,17.0,27.0,-1.3,0.04,-0.113,0.255,4.209,77.508,42.843,20.518,E,-126.5,147.1 96 | H,92,CYS,0.0,0.0,19,25,21.0,23.0,2.5,-0.081,-0.121,-0.031,5.865,79.241,39.578,21.232,E,-110.9,144.0 97 | H,93,ALA,1.21,1.128,20,22,17.0,25.0,1.8,-0.029,-0.078,0.022,2.999,77.165,37.001,23.082,E,-150.2,159.1 98 | H,94,SER,5.49,4.761,20,21,20.0,21.0,-0.8,0.123,0.058,0.271,2.353,77.233,33.361,24.026,E,-72.9,155.3 99 | H,95,TRP,34.32,14.293,21,16,21.0,16.0,-0.9,0.005,-0.057,0.069,2.161,75.319,31.129,21.605,T,-57.2,-35.4 100 | H,96,GLY,27.21,33.784,13,22,15.0,20.0,-0.4,0.155,0.091,0.212,1.791,72.907,30.435,24.448,T,-71.4,-17.3 101 | H,97,GLY,0.0,0.0,16,19,21.0,14.0,-0.4,0.228,0.145,0.302,1.978,72.2,34.139,24.839,S,79.5,5.7 102 | H,101,ASP,107.47,74.601,10,23,13.0,20.0,-3.5,0.516,0.389,0.603,1.617,72.817,34.002,28.592,S,-78.5,-22.3 103 | H,102,VAL,14.49,9.703,14,19,13.0,20.0,4.2,0.269,0.133,0.408,2.265,75.788,36.375,28.377,L,-130.3,134.0 104 | H,103,TRP,37.63,15.671,15,20,21.0,14.0,-0.9,0.101,-0.061,0.302,2.346,76.218,39.572,26.339,B,-135.3,148.0 105 | H,104,GLY,0.0,0.0,23,12,20.0,15.0,-0.4,0.244,0.12,0.353,2.096,78.893,42.244,26.087,L,-79.0,170.2 106 | H,105,ALA,70.05,65.321,4,24,6.0,22.0,1.8,0.621,0.468,0.985,1.833,77.867,45.854,26.736,L,-70.1,-18.9 107 | H,106,GLY,24.64,30.593,11,20,17.0,14.0,-0.4,0.403,0.263,0.654,2.006,78.098,46.404,22.99,L,92.8,150.4 108 | H,107,THR,30.41,22.264,16,17,12.0,21.0,-0.7,0.367,0.226,0.532,2.301,80.207,48.82,20.98,E,-139.8,134.8 109 | H,108,THR,71.68,52.478,3,27,9.0,21.0,-0.7,0.706,0.489,0.985,1.892,79.163,51.317,18.325,E,-83.0,127.1 110 | H,109,VAL,1.21,0.81,25,9,20.0,14.0,4.2,0.247,0.139,0.353,3.625,80.895,51.178,14.947,E,-119.2,124.1 111 | H,110,THR,56.18,41.13,4,24,3.0,25.0,-0.7,0.603,0.389,0.985,2.53,80.2,53.994,12.509,E,-110.8,129.9 112 | H,111,VAL,5.36,3.589,17,10,18.0,9.0,4.2,0.383,0.164,0.781,3.204,81.041,53.693,8.821,E,-99.6,116.0 113 | H,112,SER,60.97,52.879,6,13,5.0,14.0,-0.8,1.205,0.766,1.855,1.957,81.868,57.113,7.382,L,-162.3,148.4 114 | H,113,SER,136.74,118.595,5,7,,,-0.8,2.398,1.573,3.846,1.74,84.473,58.855,5.241,L,-97.4,360.0 115 | L,1,ASP,112.99,78.433,9,9,,,-3.5,1.143,1.043,1.511,1.484,64.758,33.242,5.674,L,360.0,-61.2 116 | L,2,ILE,11.33,6.534,20,4,16.0,8.0,4.5,0.446,0.212,0.667,2.24,62.23,32.811,8.473,L,-59.3,128.0 117 | L,3,VAL,85.47,57.232,2,26,2.0,26.0,4.2,0.863,0.499,1.573,1.995,60.375,36.047,9.145,L,-103.1,131.2 118 | L,4,LEU,12.92,7.264,24,11,26.0,9.0,3.8,0.187,-0.012,0.499,2.744,59.117,36.862,12.646,E,-112.1,123.5 119 | L,5,THR,81.93,59.982,7,21,2.0,26.0,-0.7,0.669,0.418,1.217,1.905,56.302,39.391,13.02,E,-108.9,120.9 120 | L,6,GLN,20.4,11.461,19,13,22.0,10.0,-3.5,0.248,0.037,0.708,2.68,55.68,41.024,16.387,E,-106.3,146.5 121 | L,7,SER,40.36,35.004,4,24,8.0,20.0,-0.8,0.734,0.478,1.105,1.854,52.609,43.012,17.412,E,-153.1,148.3 122 | L,8,PRO,55.55,41.523,8,16,7.0,17.0,-1.6,0.979,0.722,1.194,2.182,51.62,45.476,18.518,L,-76.4,166.9 123 | L,9,ALA,72.96,68.034,0,20,6.0,14.0,1.8,1.097,0.694,1.706,1.808,54.566,47.596,17.411,S,-62.7,-33.3 124 | L,10,THR,75.64,55.377,4,20,9.0,15.0,-0.7,1.142,0.895,1.706,1.912,54.023,49.493,20.652,E,-146.0,151.4 125 | L,11,LEU,36.23,20.369,20,6,15.0,11.0,3.8,0.562,0.427,0.694,2.167,52.042,49.107,23.864,E,-144.1,125.5 126 | L,12,SER,60.11,52.134,2,20,3.0,19.0,-0.8,0.985,0.766,1.368,1.884,51.378,51.694,26.571,E,-106.2,120.3 127 | L,13,VAL,9.66,6.468,19,5,15.0,9.0,4.2,0.554,0.286,0.766,2.62,50.484,50.332,29.996,E,-134.2,165.7 128 | L,14,THR,61.42,44.967,2,17,1.0,18.0,-0.7,1.063,0.667,1.779,2.1,50.246,51.362,33.625,L,-100.2,133.1 129 | L,15,PRO,62.49,46.711,6,14,9.0,11.0,-1.6,0.863,0.681,1.265,1.999,52.587,49.602,36.069,B,-49.6,131.1 130 | L,16,GLY,45.45,56.432,2,16,2.0,16.0,-0.4,1.116,0.766,1.368,1.71,50.503,46.854,37.636,T,114.1,-27.3 131 | L,17,ASP,71.42,49.577,10,11,6.0,15.0,-3.5,1.036,0.641,1.742,1.956,48.699,45.846,34.453,B,-77.3,158.1 132 | L,18,SER,73.71,63.929,7,15,8.0,14.0,-0.8,1.001,0.861,1.342,1.793,49.426,42.503,32.821,L,-102.0,157.7 133 | L,19,VAL,15.18,10.165,19,12,19.0,12.0,4.2,0.395,0.108,0.579,2.045,50.321,42.217,29.159,E,-146.8,157.0 134 | L,20,SER,76.45,66.305,5,24,8.0,21.0,-0.8,0.72,0.51,1.217,1.797,50.665,39.713,26.322,E,-131.2,120.5 135 | L,21,LEU,0.0,0.0,25,13,22.0,16.0,3.8,0.151,-0.035,0.302,3.119,53.079,40.286,23.451,E,-106.8,134.7 136 | L,22,SER,16.91,14.666,8,28,8.0,28.0,-0.8,0.336,0.177,0.615,2.444,52.729,38.382,20.198,E,-101.1,149.3 137 | L,23,CYS,1.29,0.981,27,13,24.0,16.0,2.5,0.085,-0.057,0.177,4.033,55.331,36.99,17.812,E,-147.2,120.1 138 | L,24,ARG,114.81,49.273,4,32,5.0,31.0,-4.0,0.694,0.263,1.706,1.957,54.374,35.032,14.696,E,-117.1,137.6 139 | L,25,ALA,13.13,12.244,25,11,26.0,10.0,1.8,0.371,0.158,0.667,2.239,56.695,33.018,12.448,E,-102.5,146.2 140 | L,26,SER,76.97,66.756,8,13,3.0,18.0,-0.8,1.167,0.751,1.706,1.74,56.345,32.634,8.67,S,-72.4,-16.8 141 | L,27,GLN,95.35,53.57,9,13,5.0,17.0,-3.5,0.96,0.427,1.265,2.058,57.168,28.916,9.009,S,-137.9,157.2 142 | L,28,SER,69.74,60.486,9,19,9.0,19.0,-0.8,0.622,0.399,0.877,1.832,56.601,26.488,11.876,L,-68.4,136.9 143 | L,29,ILE,0.0,0.0,26,14,22.0,18.0,4.5,0.045,-0.078,0.24,3.184,59.529,26.533,14.294,L,-129.5,21.2 144 | L,30,SER,12.33,10.694,18,18,12.0,24.0,-0.8,0.183,0.12,0.226,1.99,58.084,24.211,16.93,T,53.0,-115.9 145 | 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L,40,SER,84.49,73.278,6,12,7.0,11.0,-0.8,1.442,0.895,1.977,1.831,67.507,51.797,26.144,T,-58.0,139.3 155 | L,41,HIS,186.96,103.333,0,15,4.0,11.0,-3.2,2.682,1.423,6.186,1.754,71.296,52.108,26.43,T,66.8,21.5 156 | L,42,GLU,95.85,55.879,9,11,4.0,16.0,-3.5,0.966,0.399,1.395,1.709,71.58,48.423,27.341,S,-139.3,162.3 157 | L,43,SER,31.12,26.99,20,15,21.0,14.0,-0.8,0.367,0.263,0.555,1.947,72.273,45.061,25.724,L,-86.4,161.6 158 | L,44,PRO,7.64,5.711,23,16,21.0,18.0,-1.6,0.094,-0.008,0.24,3.14,69.58,42.374,25.275,L,-63.6,152.4 159 | L,45,ARG,94.58,40.591,11,21,10.0,22.0,-4.0,0.346,0.103,0.812,2.134,68.679,40.016,28.131,E,-129.6,127.9 160 | L,46,LEU,10.23,5.751,20,16,19.0,17.0,3.8,0.182,0.063,0.263,2.051,67.292,36.508,27.605,E,-73.8,124.8 161 | L,47,LEU,0.0,0.0,19,19,15.0,23.0,3.8,0.049,-0.012,0.145,4.013,63.951,36.089,29.441,E,-104.2,-45.0 162 | L,48,ILE,3.62,2.088,26,15,18.0,23.0,4.5,0.061,-0.008,0.145,3.532,62.433,32.873,28.058,E,-136.2,139.1 163 | 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C,23,TYR,46.79,21.945,22,10,20.0,12.0,-1.3,0.337,0.191,0.555,2.16,66.778,16.967,11.084,B,-92.7,108.6 245 | C,24,SER,48.04,41.665,12,18,7.0,23.0,-0.8,0.41,0.226,0.615,2.21,63.409,15.287,10.767,L,-60.8,156.8 246 | C,25,LEU,2.3,1.293,19,18,19.0,18.0,3.8,0.124,0.022,0.248,2.965,61.919,13.652,13.861,H,-51.7,-32.5 247 | C,26,GLY,1.09,1.353,13,23,14.0,22.0,-0.4,0.067,0.017,0.12,3.154,62.887,10.148,12.715,H,-58.6,-42.6 248 | C,27,ASN,18.46,12.237,16,25,18.0,23.0,-3.5,0.079,-0.044,0.226,3.515,66.594,10.872,13.089,H,-53.5,-46.3 249 | C,28,TRP,0.0,0.0,23,28,24.0,27.0,-0.9,-0.053,-0.117,0.022,6.808,66.19,11.722,16.756,H,-69.4,-43.4 250 | C,29,VAL,0.0,0.0,22,20,20.0,22.0,4.2,-0.02,-0.048,0.042,5.992,63.899,8.802,17.584,H,-61.4,-44.4 251 | C,30,CYS,0.0,0.0,22,18,14.0,26.0,2.5,0.045,-0.003,0.145,4.102,66.333,6.448,15.805,H,-61.1,-46.6 252 | C,31,ALA,0.0,0.0,21,20,18.0,23.0,1.8,-0.01,-0.061,0.063,5.797,69.374,7.899,17.58,H,-61.7,-40.7 253 | C,32,ALA,0.0,0.0,23,20,22.0,21.0,1.8,0.041,-0.048,0.151,5.748,67.639,7.528,20.941,H,-63.5,-44.9 254 | C,33,LYS,56.64,28.877,15,19,14.0,20.0,-3.9,0.514,0.133,1.481,2.581,66.734,3.921,20.176,H,-55.1,-55.3 255 | C,34,PHE,79.51,39.571,14,13,8.0,19.0,2.8,0.501,0.336,0.93,2.076,70.283,2.873,19.308,H,-70.9,-25.5 256 | C,35,GLU,45.14,26.316,25,8,19.0,14.0,-3.5,0.227,0.103,0.371,2.011,71.864,5.012,22.025,H,-80.0,-41.9 257 | C,36,SER,12.22,10.598,22,9,16.0,15.0,-0.8,0.339,0.191,0.544,2.227,69.814,3.945,25.046,H,-144.4,3.7 258 | C,37,ASN,101.84,67.511,5,20,2.0,23.0,-3.5,0.77,0.399,1.452,1.836,66.728,1.992,23.995,T,63.5,33.8 259 | C,38,PHE,21.74,10.82,12,20,18.0,14.0,2.8,0.21,0.114,0.319,2.97,64.761,5.095,25.031,T,66.8,25.2 260 | C,39,ASN,39.96,26.49,8,23,6.0,25.0,-3.5,0.436,0.171,0.877,2.593,66.056,4.898,28.625,L,-99.3,113.2 261 | C,40,THR,1.21,0.886,17,18,20.0,15.0,-0.7,0.258,0.164,0.489,4.327,66.594,8.251,30.367,T,-65.5,-23.5 262 | C,41,GLN,85.75,48.177,2,27,7.0,22.0,-3.5,0.771,0.389,1.084,1.969,68.685,6.669,33.131,T,-90.8,-0.8 263 | C,42,ALA,18.11,16.887,19,12,14.0,17.0,1.8,0.393,0.327,0.457,2.334,71.132,5.018,30.728,L,-50.3,136.9 264 | C,43,THR,91.34,66.872,8,18,12.0,14.0,-0.7,0.764,0.555,1.217,1.883,74.734,5.486,31.82,E,-139.9,148.1 265 | C,44,ASN,64.66,42.864,12,10,8.0,14.0,-3.5,0.822,0.544,1.672,2.081,78.065,4.459,30.261,E,-151.3,120.5 266 | C,45,ARG,197.62,84.812,2,15,2.0,15.0,-4.0,1.536,0.912,2.789,1.835,81.66,4.676,31.516,E,-83.0,138.7 267 | C,46,ASN,43.69,28.963,13,4,12.0,5.0,-3.5,1.048,0.532,1.742,1.783,84.437,5.452,29.065,L,-108.0,160.6 268 | C,47,THR,152.56,111.692,0,11,0.0,11.0,-0.7,2.799,1.977,4.21,1.811,88.094,4.466,29.11,S,-47.9,-37.0 269 | C,48,ASP,80.75,56.053,9,7,4.0,12.0,-3.5,1.094,0.737,1.511,1.749,88.85,7.996,30.247,S,-87.4,-171.5 270 | C,49,GLY,33.63,41.756,8,12,6.0,14.0,-0.4,0.671,0.478,0.966,1.71,87.221,9.644,33.25,S,-78.4,14.0 271 | C,50,SER,1.07,0.928,16,13,16.0,13.0,-0.8,0.339,0.219,0.447,2.09,84.104,10.552,31.268,L,-95.8,159.9 272 | C,51,THR,7.77,5.689,15,16,10.0,21.0,-0.7,0.198,0.063,0.371,3.09,80.601,9.089,31.279,E,-137.7,143.9 273 | C,52,ASP,21.57,14.973,14,21,13.0,22.0,-3.5,0.27,0.151,0.499,2.917,77.748,9.281,28.744,E,-94.1,136.0 274 | C,53,TYR,14.36,6.735,21,19,19.0,21.0,-1.3,0.093,-0.008,0.294,3.645,74.368,10.229,30.215,E,-125.0,146.6 275 | C,54,GLY,0.0,0.0,22,20,20.0,22.0,-0.4,0.061,0.027,0.097,5.104,70.711,9.931,29.312,T,78.6,-175.7 276 | C,55,ILE,3.62,2.088,25,20,22.0,23.0,4.5,-0.048,-0.106,0.027,6.28,68.517,8.947,26.422,T,-60.7,-21.6 277 | C,56,LEU,2.42,1.361,26,23,27.0,22.0,3.8,-0.002,-0.044,0.085,4.607,71.002,10.443,23.942,T,-117.2,17.3 278 | C,57,GLN,27.99,15.726,18,25,19.0,24.0,-3.5,0.16,0.063,0.371,2.15,74.159,9.403,25.809,T,39.1,64.1 279 | C,58,ILE,1.21,0.698,29,21,29.0,21.0,4.5,-0.006,-0.074,0.037,2.702,75.761,12.834,26.102,E,-85.2,132.6 280 | C,59,ASN,36.59,24.256,13,29,13.0,29.0,-3.5,0.11,-0.003,0.319,2.399,79.412,12.843,27.26,E,-76.4,139.0 281 | C,60,SER,0.0,0.0,22,16,18.0,20.0,-0.8,0.006,-0.048,0.053,4.927,80.683,14.51,30.455,T,-81.7,-6.7 282 | C,61,ARG,87.65,37.616,10,22,11.0,21.0,-4.0,0.537,0.08,1.779,2.536,84.051,15.258,28.848,T,-74.7,-44.0 283 | C,62,TRP,88.86,37.006,9,25,11.0,23.0,-0.9,0.439,0.058,1.105,2.329,82.704,17.969,26.548,T,-113.7,-35.7 284 | C,63,TRP,23.54,9.803,21,22,20.0,23.0,-0.9,0.002,-0.078,0.103,3.364,78.992,18.521,27.158,T,-95.1,-34.6 285 | C,64,CYS,0.0,0.0,22,19,21.0,20.0,2.5,0.016,-0.053,0.085,4.745,78.033,18.323,30.826,L,-135.6,167.9 286 | C,65,ASN,67.25,44.581,10,21,10.0,21.0,-3.5,0.473,0.198,1.063,2.067,79.559,18.526,34.283,B,-113.5,126.3 287 | C,66,ASP,33.64,23.351,18,11,12.0,17.0,-3.5,0.541,0.302,1.241,2.351,79.464,15.683,36.789,L,-115.4,9.5 288 | C,67,GLY,65.83,81.736,4,15,1.0,18.0,-0.4,1.573,0.966,2.532,1.71,82.141,17.198,39.01,S,67.7,3.1 289 | C,68,ARG,153.35,65.813,1,16,0.0,17.0,-4.0,1.342,1.084,1.935,1.82,84.494,14.233,38.581,L,-142.9,27.1 290 | C,69,THR,18.53,13.566,21,4,21.0,4.0,-0.7,0.545,0.294,0.828,2.322,85.493,14.235,34.918,L,-113.7,125.1 291 | C,70,PRO,86.13,64.382,4,16,3.0,17.0,-1.6,1.248,1.023,1.816,1.834,89.019,15.365,33.912,T,-74.1,128.3 292 | C,71,GLY,45.11,56.009,6,16,3.0,19.0,-0.4,0.903,0.641,1.217,1.71,89.096,18.003,31.178,T,81.0,32.5 293 | C,72,SER,47.23,40.963,17,13,21.0,9.0,-0.8,0.449,0.362,0.555,1.831,85.439,18.96,31.511,L,-72.5,130.5 294 | C,73,ARG,51.43,22.072,13,16,8.0,21.0,-4.0,0.36,0.212,0.737,2.074,84.365,21.74,29.171,L,-106.8,-22.2 295 | C,74,ASN,37.11,24.601,12,22,17.0,17.0,-3.5,0.316,0.145,0.681,2.331,80.665,21.605,30.057,L,45.6,50.9 296 | C,75,LEU,0.0,0.0,22,17,18.0,21.0,3.8,0.07,0.002,0.114,3.854,79.664,23.024,26.667,T,-52.5,-38.1 297 | C,76,CYS,21.43,16.302,24,14,17.0,21.0,2.5,0.133,0.032,0.311,2.16,75.985,22.586,27.502,T,-81.0,-2.9 298 | C,77,ASN,82.23,54.511,11,22,11.0,22.0,-3.5,0.502,0.319,0.93,1.875,76.576,24.38,30.81,L,49.1,51.2 299 | C,78,ILE,45.89,26.465,19,13,16.0,16.0,4.5,0.513,0.233,0.722,1.974,74.468,21.772,32.585,S,-145.6,149.3 300 | C,79,PRO,64.0,47.84,4,26,3.0,27.0,-1.6,0.851,0.457,1.541,2.197,74.941,19.19,35.337,B,-72.5,141.7 301 | C,80,CYS,1.21,0.92,25,15,29.0,11.0,2.5,0.195,0.037,0.302,2.484,75.104,15.712,33.796,G,-62.2,-28.7 302 | C,81,SER,86.95,75.412,2,28,4.0,26.0,-0.8,0.869,0.555,1.423,1.74,72.531,14.563,36.347,G,-60.4,-29.4 303 | C,82,ALA,30.85,28.767,14,15,9.0,20.0,1.8,0.539,0.389,0.722,1.921,70.022,16.795,34.554,G,-65.1,-16.9 304 | C,83,LEU,2.28,1.282,26,13,26.0,13.0,3.8,0.063,-0.053,0.24,4.177,70.447,14.422,31.605,G,-89.9,2.0 305 | C,84,LEU,39.72,22.331,12,22,17.0,17.0,3.8,0.438,0.24,0.667,2.205,69.124,11.423,33.551,S,-108.4,-2.3 306 | C,85,SER,48.66,42.203,11,14,7.0,18.0,-0.8,0.654,0.389,1.043,2.149,65.722,12.885,34.418,S,-65.3,161.0 307 | C,86,SER,58.37,50.624,2,21,9.0,14.0,-0.8,0.875,0.544,1.342,1.824,62.411,11.461,33.2,S,-77.8,-15.2 308 | C,87,ASP,87.41,60.676,4,20,2.0,22.0,-3.5,0.903,0.544,1.423,1.747,61.921,15.013,31.912,S,-92.2,111.5 309 | C,88,ILE,10.64,6.136,23,14,27.0,10.0,4.5,0.198,0.08,0.38,2.526,63.874,15.13,28.647,T,-77.4,2.9 310 | C,89,THR,35.67,26.115,9,24,13.0,20.0,-0.7,0.471,0.302,0.628,2.27,64.001,18.934,28.603,H,-44.3,-57.2 311 | C,90,ALA,21.24,19.806,18,15,10.0,23.0,1.8,0.261,0.085,0.457,1.856,67.723,19.147,29.411,H,-61.5,-42.4 312 | C,91,SER,4.42,3.833,21,20,23.0,18.0,-0.8,0.066,0.032,0.108,4.452,68.749,16.292,27.12,H,-62.5,-35.9 313 | C,92,VAL,3.62,2.424,19,22,18.0,23.0,4.2,0.094,0.047,0.145,4.778,66.96,17.973,24.209,H,-73.0,-42.7 314 | C,93,ASN,28.33,18.78,15,20,11.0,24.0,-3.5,0.159,0.037,0.311,2.212,68.418,21.439,24.858,H,-59.4,-47.1 315 | C,94,CYS,2.42,1.841,24,13,20.0,17.0,2.5,0.035,-0.012,0.08,2.488,71.911,19.96,24.974,H,-65.3,-42.2 316 | C,95,ALA,0.0,0.0,23,18,20.0,21.0,1.8,0.03,-0.017,0.069,5.201,71.26,17.776,21.928,H,-60.0,-37.8 317 | C,96,LYS,0.0,0.0,21,18,17.0,22.0,-3.9,-0.029,-0.086,0.042,4.191,70.167,20.892,20.023,H,-65.8,-35.0 318 | C,97,LYS,11.51,5.868,22,18,17.0,23.0,-3.9,0.005,-0.044,0.063,2.968,73.415,22.639,20.932,H,-73.1,-40.2 319 | C,98,ILE,4.83,2.785,17,19,18.0,18.0,4.5,0.009,-0.035,0.053,3.611,75.513,19.616,19.93,H,-60.2,-50.2 320 | C,99,VAL,3.21,2.149,19,17,16.0,20.0,4.2,0.012,-0.061,0.103,3.114,73.829,19.361,16.548,T,-69.0,-11.1 321 | C,100,SER,0.0,0.0,22,18,20.0,20.0,-0.8,-0.022,-0.057,0.002,2.845,74.3,23.107,16.046,T,-84.6,1.7 322 | C,101,ASP,0.0,0.0,16,13,17.0,12.0,-3.5,0.171,0.027,0.399,3.149,78.018,22.499,15.531,S,-86.7,169.8 323 | C,102,GLY,43.01,53.402,11,11,7.0,15.0,-0.4,0.549,0.371,0.797,1.954,79.397,21.892,12.044,T,-56.9,-32.0 324 | C,103,ASN,51.79,34.332,8,13,6.0,15.0,-3.5,0.597,0.468,0.797,1.809,79.208,18.109,12.246,T,-91.6,21.0 325 | C,104,GLY,4.6,5.711,8,19,15.0,12.0,-0.4,0.255,0.191,0.345,2.631,75.499,17.986,13.077,G,31.3,-134.9 326 | C,105,MET,1.21,0.648,18,14,21.0,11.0,1.9,0.085,-0.04,0.219,4.065,74.185,14.584,14.147,G,-68.2,-3.1 327 | C,106,ASN,49.97,33.126,4,20,7.0,17.0,-3.5,0.643,0.399,0.895,2.064,77.518,12.988,13.216,G,-67.9,-1.8 328 | C,107,ALA,46.91,43.743,19,10,15.0,14.0,1.8,0.312,0.164,0.38,1.9,78.316,13.628,16.883,G,-72.1,-25.4 329 | C,108,TRP,10.64,4.431,23,8,22.0,9.0,-0.9,0.086,-0.035,0.427,2.426,76.401,10.427,17.624,L,-100.6,101.4 330 | C,109,VAL,73.44,49.176,1,19,2.0,18.0,4.2,0.909,0.555,1.779,2.148,78.341,7.499,16.172,H,-52.3,-47.4 331 | C,110,ALA,27.43,25.578,12,11,9.0,14.0,1.8,0.375,0.319,0.457,2.124,75.372,5.17,16.644,H,-53.2,-37.6 332 | C,111,TRP,11.96,4.981,15,15,22.0,8.0,-0.9,0.145,-0.053,0.345,3.589,73.364,7.589,14.508,H,-64.5,-48.3 333 | C,112,ARG,84.33,36.192,7,15,7.0,15.0,-4.0,0.879,0.362,1.894,2.09,75.891,7.538,11.661,H,-59.0,-56.1 334 | C,113,ASN,107.14,71.024,6,11,0.0,17.0,-3.5,1.194,0.737,1.638,1.802,76.304,3.77,11.79,H,-59.9,-47.2 335 | C,114,ARG,147.33,63.229,9,13,5.0,17.0,-4.0,1.157,0.427,3.962,1.872,72.652,2.826,12.301,H,-112.0,4.9 336 | C,115,CYS,1.09,0.829,23,7,19.0,11.0,2.5,0.271,0.085,0.489,2.442,70.553,5.838,11.234,T,-135.7,-44.4 337 | C,116,LYS,100.56,51.27,10,15,11.0,14.0,-3.9,0.842,0.408,1.368,1.973,72.408,8.232,8.927,T,-49.8,118.6 338 | C,117,GLY,82.36,102.26,3,14,0.0,17.0,-0.4,1.565,1.023,2.158,1.71,71.065,7.804,5.41,T,76.1,38.7 339 | C,118,THR,74.43,54.492,13,4,7.0,10.0,-0.7,1.06,0.708,1.29,1.777,68.198,5.413,6.103,S,-130.1,179.9 340 | C,119,ASP,98.05,68.062,2,14,2.0,14.0,-3.5,1.477,0.861,2.206,1.672,64.406,5.552,6.015,L,-81.0,58.6 341 | C,120,VAL,16.91,11.323,17,7,17.0,7.0,4.2,0.415,0.286,0.654,2.344,64.442,7.299,9.393,G,-47.5,-30.1 342 | C,121,GLN,99.61,55.964,1,22,9.0,14.0,-3.5,1.07,0.681,1.935,2.032,60.818,8.341,8.948,G,-60.6,-21.5 343 | 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H,77,LEU,0.0,0.0,23,15,20.0,18.0,3.8,0.035,-0.09,0.233,4.428,36.448,61.183,59.192,E,-132.6,119.5 82 | H,78,ASP,48.78,33.861,6,23,4.0,25.0,-3.5,0.431,0.24,0.654,2.333,40.151,60.641,59.836,E,-122.6,107.4 83 | H,79,LEU,0.0,0.0,20,14,18.0,16.0,3.8,0.13,-0.053,0.319,4.616,42.169,63.787,59.203,E,-112.8,107.9 84 | H,80,ASN,60.02,39.788,6,17,7.0,16.0,-3.5,0.615,0.353,1.043,2.358,45.934,63.398,59.791,T,-67.2,159.4 85 | H,81,SER,51.62,44.77,5,18,4.0,19.0,-0.8,0.779,0.544,1.105,1.884,48.326,65.887,61.417,T,22.2,59.3 86 | H,82,VAL,0.0,0.0,19,9,19.0,9.0,4.2,0.283,0.08,0.521,3.585,45.857,68.753,61.792,L,-59.6,178.5 87 | H,83,THR,57.81,42.324,3,21,4.0,20.0,-0.7,0.652,0.399,1.043,2.324,46.922,72.304,62.711,L,-156.8,173.2 88 | H,84,THR,110.58,80.958,2,19,9.0,12.0,-0.7,1.072,0.667,1.742,1.817,45.439,75.6,63.903,G,-42.1,-37.4 89 | H,85,GLU,123.7,72.116,6,16,4.0,18.0,-3.5,1.089,0.499,1.894,1.812,44.272,75.735,60.286,G,-55.0,-48.3 90 | H,86,ASP,2.14,1.485,22,16,18.0,20.0,-3.5,0.177,0.047,0.418,2.625,42.108,72.602,60.625,G,-65.8,0.6 91 | H,87,THR,26.02,19.05,12,18,12.0,18.0,-0.7,0.308,0.226,0.427,2.009,40.087,74.237,63.399,L,-73.7,118.3 92 | H,88,ALA,2.42,2.257,18,14,12.0,20.0,1.8,0.176,0.126,0.205,2.686,36.45,74.406,62.302,E,-172.1,179.3 93 | H,89,THR,27.64,20.236,16,20,13.0,23.0,-0.7,0.168,0.022,0.371,2.652,32.979,72.931,62.775,E,-98.5,116.4 94 | H,90,TYR,0.0,0.0,24,22,24.0,22.0,-1.3,-0.054,-0.09,0.017,5.83,32.717,69.564,61.043,E,-89.1,129.7 95 | H,91,TYR,15.0,7.035,19,24,18.0,25.0,-1.3,0.013,-0.139,0.171,4.078,29.447,68.438,59.501,E,-117.7,157.0 96 | H,92,CYS,0.0,0.0,20,25,22.0,23.0,2.5,-0.1,-0.139,-0.057,5.563,28.268,65.202,57.922,E,-133.4,126.1 97 | H,93,ALA,1.09,1.016,18,24,16.0,26.0,1.8,-0.057,-0.109,-0.031,2.643,25.455,65.197,55.408,E,-144.0,152.6 98 | H,94,ASN,4.29,2.844,18,21,20.0,19.0,-3.5,0.093,0.002,0.248,2.632,24.405,62.816,52.7,E,-69.9,156.3 99 | H,95,TRP,35.39,14.738,20,17,21.0,16.0,-0.9,-0.0,-0.07,0.053,1.977,25.56,63.677,49.185,T,-44.7,-44.9 100 | H,96,ASP,24.25,16.833,11,25,13.0,23.0,-3.5,0.202,0.108,0.302,1.777,22.089,65.049,48.209,T,-67.0,-12.6 101 | H,97,GLY,1.21,1.502,17,17,22.0,12.0,-0.4,0.142,0.103,0.191,1.986,22.117,67.627,51.006,S,87.3,-6.9 102 | H,101,ASP,80.24,55.699,11,21,9.0,23.0,-3.5,0.486,0.319,0.694,1.839,18.889,66.304,52.593,S,-62.0,-42.7 103 | H,102,TYR,65.28,30.618,18,15,14.0,19.0,-1.3,0.321,0.063,0.797,2.228,20.381,65.237,55.915,L,-117.7,147.6 104 | H,103,TRP,33.23,13.839,15,20,21.0,14.0,-0.9,0.037,-0.09,0.191,2.377,22.996,66.808,58.157,B,-141.3,161.3 105 | H,104,GLY,1.07,1.329,22,16,25.0,13.0,-0.4,0.172,0.053,0.263,1.993,24.589,66.194,61.535,B,-90.3,165.3 106 | H,105,GLN,79.12,44.452,7,22,5.0,24.0,-3.5,0.532,0.38,0.812,2.008,24.06,68.721,64.331,L,-56.2,-35.1 107 | H,106,GLY,23.84,29.6,12,21,19.0,14.0,-0.4,0.329,0.198,0.532,1.918,27.513,70.099,63.657,L,105.4,121.5 108 | H,107,THR,23.18,16.97,16,17,13.0,20.0,-0.7,0.314,0.184,0.447,2.28,30.397,69.683,66.058,E,-128.1,121.0 109 | H,108,LEU,99.83,56.125,5,25,10.0,20.0,3.8,0.682,0.478,1.265,1.918,33.109,72.293,66.535,E,-78.5,119.0 110 | H,109,VAL,0.0,0.0,21,12,18.0,15.0,4.2,0.244,0.139,0.399,3.877,36.541,70.681,66.799,E,-118.5,92.6 111 | H,110,THR,47.47,34.754,3,24,7.0,20.0,-0.7,0.63,0.389,1.127,2.38,39.135,73.319,67.638,B,-81.9,160.4 112 | H,111,VAL,7.77,5.203,16,8,14.0,10.0,4.2,0.45,0.171,0.797,2.384,42.923,72.885,67.665,L,-138.6,63.7 113 | H,112,SER,74.96,65.013,2,14,2.0,14.0,-0.8,1.437,0.966,1.977,1.74,44.42,75.663,69.812,L,-70.4,-177.1 114 | H,113,ALA,124.78,116.356,0,13,,,1.8,2.394,1.742,4.083,1.768,48.003,75.641,71.144,L,-40.8,360.0 115 | L,1,ASP,145.01,100.659,9,12,,,-3.5,1.185,0.751,1.779,1.672,38.755,75.363,41.206,,, 116 | L,2,ILE,9.98,5.755,21,4,17.0,8.0,4.5,0.406,0.164,0.722,2.191,35.297,76.862,40.713,L,360.0,126.8 117 | L,3,VAL,74.87,50.134,2,27,3.0,26.0,4.2,0.805,0.418,1.573,2.01,34.836,79.993,42.798,L,-106.0,137.1 118 | L,4,LEU,11.83,6.651,23,12,27.0,8.0,3.8,0.177,-0.044,0.499,2.626,31.477,81.178,44.112,E,-116.4,116.0 119 | L,5,THR,77.37,56.644,6,23,2.0,27.0,-0.7,0.69,0.408,1.265,1.924,31.138,84.836,44.93,E,-105.9,116.7 120 | L,6,GLN,18.24,10.248,21,13,24.0,10.0,-3.5,0.231,-0.012,0.681,2.716,28.006,85.716,46.856,E,-102.3,143.5 121 | L,7,SER,55.5,48.135,4,23,9.0,18.0,-0.8,0.706,0.457,1.105,1.867,26.686,89.247,47.195,E,-149.3,144.9 122 | L,8,PRO,56.76,42.428,7,17,8.0,16.0,-1.6,0.935,0.615,1.241,2.213,25.887,91.143,49.118,L,-83.2,164.9 123 | L,9,ALA,71.0,66.207,2,21,8.0,15.0,1.8,0.962,0.591,1.511,1.812,27.885,89.844,52.097,S,-57.0,-42.7 124 | L,10,THR,65.58,48.012,5,19,8.0,16.0,-0.7,1.015,0.766,1.395,1.819,25.07,91.062,54.33,E,-125.3,159.5 125 | L,11,LEU,32.61,18.334,21,7,15.0,13.0,3.8,0.421,0.271,0.615,2.276,21.469,91.935,53.582,E,-154.0,105.8 126 | L,12,SER,49.71,43.114,1,23,3.0,21.0,-0.8,0.866,0.654,1.29,1.874,19.294,93.71,56.128,E,-90.8,142.6 127 | L,13,VAL,8.45,5.658,19,5,12.0,12.0,4.2,0.504,0.212,0.681,2.792,15.567,93.693,55.699,E,-162.3,161.7 128 | L,14,THR,60.48,44.278,2,18,1.0,19.0,-0.7,0.985,0.641,1.638,2.279,12.232,93.998,57.463,L,-100.4,138.4 129 | L,15,PRO,57.93,43.302,5,15,9.0,11.0,-1.6,0.819,0.615,1.171,2.012,9.974,90.938,57.566,T,-49.4,143.3 130 | L,16,GLY,47.91,59.486,2,15,2.0,15.0,-0.4,1.132,0.812,1.368,1.71,7.565,91.274,54.653,T,103.0,-34.6 131 | L,17,ASN,74.32,49.267,11,11,7.0,15.0,-3.5,1.068,0.603,1.935,1.981,10.133,92.737,52.274,L,-74.2,155.2 132 | L,18,SER,77.88,67.546,7,15,8.0,14.0,-0.8,0.997,0.797,1.342,1.793,11.385,90.55,49.429,L,-104.4,144.3 133 | L,19,VAL,12.88,8.625,23,11,22.0,12.0,4.2,0.331,0.053,0.532,2.132,15.049,89.869,48.783,E,-126.4,162.2 134 | L,20,SER,73.12,63.417,4,26,7.0,23.0,-0.8,0.661,0.457,1.063,1.858,17.165,88.543,45.958,E,-134.6,112.3 135 | L,21,LEU,1.21,0.68,26,12,25.0,13.0,3.8,0.137,-0.026,0.311,3.578,20.399,86.712,46.735,E,-93.6,141.3 136 | L,22,SER,23.61,20.477,9,28,6.0,31.0,-0.8,0.312,0.158,0.591,2.358,23.228,86.447,44.194,E,-111.7,144.1 137 | L,23,CYS,1.29,0.981,28,14,24.0,18.0,2.5,0.045,-0.098,0.139,3.201,25.793,83.702,43.517,E,-146.0,112.6 138 | L,24,ARG,128.96,55.345,4,32,5.0,31.0,-4.0,0.751,0.279,1.894,2.0,28.271,83.965,40.641,E,-111.8,132.3 139 | L,25,ALA,9.92,9.25,24,12,25.0,11.0,1.8,0.36,0.164,0.694,2.339,30.525,81.145,39.443,E,-92.9,136.4 140 | L,26,SER,71.45,61.969,9,13,3.0,19.0,-0.8,1.098,0.667,1.573,1.74,34.081,81.824,38.277,S,-73.3,16.1 141 | L,27,GLN,70.1,39.384,8,16,5.0,19.0,-3.5,0.774,0.345,1.023,2.035,33.161,79.381,35.5,S,-178.7,132.2 142 | L,28,SER,68.78,59.653,8,23,10.0,21.0,-0.8,0.561,0.362,0.797,1.819,29.947,78.211,33.834,L,-46.0,123.4 143 | L,29,ILE,0.0,0.0,28,13,24.0,17.0,4.5,0.021,-0.082,0.145,3.413,28.507,75.392,35.941,L,-120.5,23.9 144 | L,30,GLY,17.48,21.704,18,18,12.0,24.0,-0.4,0.159,0.12,0.255,1.797,25.302,74.737,33.991,T,60.8,-108.3 145 | L,31,ASN,21.58,14.306,18,26,19.0,25.0,-3.5,0.054,0.007,0.126,2.715,22.546,74.262,36.565,T,-132.2,12.9 146 | L,32,ASN,0.0,0.0,25,23,20.0,28.0,-3.5,-0.04,-0.057,-0.017,4.706,24.659,72.458,39.135,L,-80.8,58.6 147 | L,33,LEU,0.0,0.0,28,20,28.0,20.0,3.8,-0.11,-0.17,-0.053,6.138,24.021,75.115,41.764,E,-124.4,137.0 148 | L,34,HIS,12.83,7.091,18,28,18.0,28.0,-3.2,-0.064,-0.098,-0.012,2.792,22.387,74.442,45.138,E,-133.4,145.2 149 | L,35,TRP,0.0,0.0,25,24,25.0,24.0,-0.9,-0.092,-0.128,-0.044,6.24,21.155,76.676,47.942,E,-110.4,138.2 150 | L,36,TYR,9.92,4.653,21,23,18.0,26.0,-1.3,-0.02,-0.057,0.017,4.158,21.49,76.228,51.682,E,-127.0,147.0 151 | L,37,GLN,20.79,11.68,14,19,13.0,20.0,-3.5,0.098,0.012,0.226,2.068,20.071,78.062,54.662,E,-105.3,143.0 152 | L,38,GLN,11.12,6.248,14,16,15.0,15.0,-3.5,0.156,0.058,0.255,2.071,22.28,78.313,57.761,E,-139.9,92.2 153 | L,39,LYS,44.68,22.78,7,17,8.0,16.0,-3.9,0.566,0.336,0.797,1.898,20.75,79.533,61.024,L,-82.8,149.9 154 | L,40,SER,84.05,72.897,5,15,7.0,13.0,-0.8,1.471,0.797,2.11,1.82,22.985,80.146,64.027,T,-54.7,150.5 155 | L,41,HIS,185.21,102.366,0,14,4.0,10.0,-3.2,2.789,1.452,6.186,1.754,23.496,77.075,66.24,T,54.1,24.4 156 | L,42,GLU,84.18,49.076,9,11,5.0,15.0,-3.5,0.898,0.427,1.316,1.709,22.115,75.04,63.35,S,-140.2,166.1 157 | L,43,SER,25.39,22.021,19,16,21.0,14.0,-0.8,0.286,0.177,0.437,1.843,23.193,72.978,60.378,L,-98.2,151.4 158 | L,44,PRO,6.7,5.008,27,13,22.0,18.0,-1.6,0.057,-0.017,0.164,3.125,22.825,73.839,56.684,L,-49.7,143.6 159 | L,45,ARG,132.01,56.654,12,21,10.0,23.0,-4.0,0.37,0.063,1.217,2.136,19.434,73.031,55.183,E,-125.2,134.2 160 | L,46,LEU,11.44,6.432,19,18,19.0,18.0,3.8,0.145,0.022,0.233,2.111,18.922,72.328,51.487,E,-73.7,117.1 161 | L,47,LEU,2.42,1.361,21,16,14.0,23.0,3.8,0.028,-0.044,0.097,3.292,16.625,75.001,50.035,E,-97.4,-51.2 162 | 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L,57,GLY,81.11,100.708,6,7,0.0,13.0,-0.4,1.904,1.511,2.473,1.71,8.94,70.857,52.663,T,104.5,-23.5 172 | L,58,ILE,30.95,17.849,17,4,16.0,5.0,4.5,0.703,0.371,1.171,1.973,10.636,74.196,51.905,S,-79.4,133.8 173 | L,59,PRO,50.45,37.711,10,10,6.0,14.0,-1.6,0.801,0.603,1.004,1.925,8.242,77.23,52.055,L,-52.2,139.6 174 | L,60,SER,111.59,96.782,0,18,4.0,14.0,-0.8,1.433,1.105,2.473,1.74,6.865,78.515,48.733,T,-55.1,-27.5 175 | L,61,ARG,50.01,21.463,11,12,11.0,12.0,-4.0,0.641,0.427,1.043,1.969,8.332,81.971,49.305,T,-65.9,-6.8 176 | L,62,PHE,19.69,9.799,19,16,18.0,17.0,2.8,0.201,-0.008,0.532,2.452,11.703,80.428,48.424,E,-98.0,144.0 177 | L,63,SER,48.13,41.743,7,24,6.0,25.0,-0.8,0.37,0.24,0.615,2.031,12.815,79.997,44.821,E,-169.0,146.9 178 | L,64,GLY,13.02,16.166,22,14,25.0,11.0,-0.4,0.413,0.271,0.654,1.71,15.964,79.864,42.74,E,-123.9,156.1 179 | L,65,SER,59.53,51.631,5,26,1.0,30.0,-0.8,0.599,0.302,1.105,2.044,16.822,80.796,39.186,E,-155.5,171.3 180 | 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C,22,GLY,69.85,86.727,6,17,2.0,21.0,-0.4,0.715,0.591,0.877,1.71,35.163,66.305,33.839,T,76.1,-1.4 244 | C,23,TYR,42.23,19.807,21,12,20.0,13.0,-1.3,0.317,0.212,0.468,2.207,32.798,64.96,31.19,B,-100.4,109.2 245 | C,24,SER,29.24,25.36,12,19,7.0,24.0,-0.8,0.376,0.184,0.591,2.238,32.429,67.108,28.065,L,-62.6,149.1 246 | C,25,LEU,2.19,1.231,19,18,19.0,18.0,3.8,0.085,-0.012,0.219,3.193,28.983,67.308,26.477,H,-45.2,-40.4 247 | C,26,GLY,0.0,0.0,14,23,14.0,23.0,-0.4,0.055,0.012,0.103,4.47,30.259,65.064,23.696,H,-47.6,-44.8 248 | C,27,ASN,15.22,10.089,17,25,18.0,24.0,-3.5,0.047,-0.086,0.233,3.58,30.454,62.061,26.034,H,-57.7,-42.1 249 | C,28,TRP,0.0,0.0,23,30,23.0,30.0,-0.9,-0.089,-0.146,-0.012,7.053,26.789,62.394,27.056,H,-68.8,-35.2 250 | C,29,VAL,0.0,0.0,23,21,19.0,25.0,4.2,-0.065,-0.109,0.007,6.397,25.425,62.613,23.524,H,-72.4,-41.1 251 | C,30,CYS,2.57,1.955,24,18,14.0,28.0,2.5,-0.007,-0.065,0.12,4.127,27.554,59.661,22.483,H,-65.8,-42.6 252 | 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C,58,ILE,1.21,0.698,29,21,29.0,21.0,4.5,-0.046,-0.113,-0.017,2.78,19.403,53.625,33.827,E,-70.5,133.6 280 | C,59,ASN,32.18,21.332,12,30,13.0,29.0,-3.5,0.069,-0.035,0.233,2.323,18.926,50.264,35.626,E,-81.0,135.5 281 | C,60,SER,0.0,0.0,22,16,21.0,17.0,-0.8,-0.001,-0.057,0.074,5.002,15.947,49.477,37.898,T,-76.9,4.6 282 | C,61,ARG,76.05,32.638,8,22,10.0,20.0,-4.0,0.493,0.069,1.023,2.254,18.013,47.44,40.34,T,-99.1,-22.5 283 | C,62,TRP,69.2,28.819,13,23,10.0,26.0,-0.9,0.45,0.126,0.985,2.365,20.218,50.322,41.382,T,-117.7,-41.9 284 | C,63,TRP,32.22,13.418,23,20,23.0,20.0,-0.9,0.051,-0.026,0.12,3.182,18.934,53.758,40.454,T,-104.3,-48.7 285 | C,64,CYS,0.0,0.0,24,14,21.0,17.0,2.5,-0.001,-0.061,0.047,4.574,15.247,53.944,39.729,L,-110.0,178.2 286 | C,65,ASN,52.85,35.035,9,20,12.0,17.0,-3.5,0.369,0.145,0.591,1.989,12.518,51.622,40.943,B,-141.6,116.0 287 | C,66,ASP,28.97,20.11,17,15,15.0,17.0,-3.5,0.381,0.091,0.737,2.305,9.729,50.293,38.741,L,-88.7,-154.0 288 | C,67,GLY,86.63,107.561,1,17,0.0,18.0,-0.4,1.488,0.966,2.361,1.71,7.19,48.02,40.396,S,-113.2,19.0 289 | C,68,ARG,101.46,43.543,7,12,4.0,15.0,-4.0,1.117,0.654,1.894,1.911,8.857,44.784,39.35,S,-142.2,46.3 290 | C,69,THR,13.22,9.679,21,4,21.0,4.0,-0.7,0.49,0.219,0.812,2.542,12.452,44.637,40.569,L,-142.5,93.7 291 | C,70,PRO,103.33,77.239,2,14,0.0,16.0,-1.6,1.319,0.966,1.855,1.834,13.167,42.83,43.873,T,-52.6,136.9 292 | C,71,GLY,59.29,73.616,3,16,1.0,18.0,-0.4,1.127,0.861,1.511,1.71,15.863,44.588,45.887,T,75.4,3.8 293 | C,72,SER,22.68,19.67,19,6,21.0,4.0,-0.8,0.451,0.198,0.641,2.098,15.781,47.783,43.83,L,-48.1,123.7 294 | C,73,ARG,101.1,43.389,12,15,7.0,20.0,-4.0,0.594,0.389,1.265,1.93,18.026,50.29,45.601,L,-76.3,-30.8 295 | C,74,ASN,39.12,25.933,11,18,15.0,14.0,-3.5,0.424,0.24,0.861,1.989,16.238,53.184,43.852,L,54.2,38.6 296 | C,75,LEU,16.09,9.046,21,15,16.0,20.0,3.8,0.191,0.126,0.233,2.024,19.201,55.491,44.605,T,-56.1,-23.5 297 | C,76,CYS,17.42,13.251,27,11,19.0,19.0,2.5,0.207,0.058,0.389,2.077,17.867,58.187,42.239,T,-91.4,4.8 298 | C,77,ASN,116.46,77.203,5,21,4.0,22.0,-3.5,0.802,0.51,1.084,1.841,14.569,58.256,44.183,L,45.1,51.8 299 | C,78,ILE,28.98,16.713,18,11,14.0,15.0,4.5,0.427,0.12,0.722,2.052,12.423,58.052,41.065,S,-149.3,143.9 300 | C,79,PRO,72.34,54.074,5,25,4.0,26.0,-1.6,0.819,0.457,1.395,2.15,9.94,55.676,39.465,B,-69.4,139.2 301 | C,80,CYS,1.09,0.829,26,15,31.0,10.0,2.5,0.18,0.012,0.311,2.541,11.696,54.297,36.373,G,-55.7,-29.6 302 | C,81,SER,79.33,68.803,4,27,5.0,26.0,-0.8,0.85,0.51,1.452,1.74,8.781,55.554,34.248,G,-58.1,-24.9 303 | C,82,ALA,31.13,29.028,15,15,8.0,22.0,1.8,0.521,0.362,0.681,1.929,10.092,59.058,34.941,G,-72.7,-12.8 304 | C,83,LEU,1.07,0.602,27,13,27.0,13.0,3.8,0.035,-0.082,0.177,4.466,13.144,58.049,32.933,G,-90.5,-7.1 305 | C,84,LEU,42.39,23.832,11,23,16.0,18.0,3.8,0.434,0.212,0.737,2.336,10.845,57.389,29.982,G,-98.6,14.6 306 | C,85,SER,42.89,37.199,12,14,8.0,18.0,-0.8,0.607,0.371,0.948,2.231,9.835,61.054,29.864,S,-78.9,152.3 307 | C,86,SER,73.12,63.417,2,21,9.0,14.0,-0.8,0.831,0.447,1.706,1.819,10.293,63.259,26.809,S,-70.1,-24.7 308 | C,87,ASP,73.71,51.166,4,21,3.0,22.0,-3.5,0.865,0.544,1.672,1.835,11.858,65.664,29.299,S,-90.7,117.3 309 | C,88,ILE,8.23,4.746,23,15,28.0,10.0,4.5,0.154,0.042,0.311,3.109,15.351,64.408,30.166,T,-70.8,-4.2 310 | C,89,THR,38.76,28.377,5,26,10.0,21.0,-0.7,0.501,0.345,0.781,2.163,15.459,66.12,33.582,H,-45.7,-50.0 311 | C,90,ALA,21.51,20.058,19,14,11.0,22.0,1.8,0.266,0.063,0.468,1.883,14.922,62.906,35.536,H,-64.3,-44.3 312 | C,91,SER,4.29,3.721,23,20,25.0,18.0,-0.8,0.044,0.012,0.103,4.458,17.429,60.885,33.475,H,-62.3,-44.2 313 | C,92,VAL,3.62,2.424,19,24,20.0,23.0,4.2,0.057,0.017,0.103,4.913,20.074,63.594,33.712,H,-65.5,-47.4 314 | C,93,ASN,39.31,26.059,15,20,11.0,24.0,-3.5,0.186,0.108,0.311,2.24,19.495,64.13,37.398,H,-55.7,-34.2 315 | C,94,CYS,2.42,1.841,25,12,20.0,17.0,2.5,0.035,-0.031,0.085,2.485,20.045,60.427,37.807,H,-77.8,-46.8 316 | C,95,ALA,0.0,0.0,24,18,22.0,20.0,1.8,0.012,-0.053,0.053,5.104,23.026,60.241,35.439,H,-54.1,-40.4 317 | C,96,LYS,0.0,0.0,20,21,17.0,24.0,-3.9,-0.014,-0.074,0.042,4.107,24.81,62.943,37.427,H,-62.0,-40.6 318 | C,97,LYS,27.89,14.219,19,18,14.0,23.0,-3.9,0.067,0.027,0.158,2.059,24.411,60.891,40.588,H,-68.0,-44.3 319 | C,98,ILE,7.11,4.1,18,18,18.0,18.0,4.5,0.047,-0.008,0.114,2.62,25.483,57.734,38.778,H,-60.6,-43.5 320 | C,99,VAL,6.56,4.393,19,16,17.0,18.0,4.2,0.051,-0.031,0.12,2.853,28.591,59.387,37.29,T,-73.9,-7.3 321 | C,100,SER,4.83,4.189,24,16,19.0,21.0,-0.8,0.022,-0.048,0.08,2.395,29.495,60.633,40.758,T,-100.9,-13.5 322 | C,101,ASP,14.34,9.954,19,14,19.0,14.0,-3.5,0.156,0.069,0.302,2.086,29.1,57.152,42.25,S,-61.8,-6.8 323 | C,102,GLY,26.79,33.263,12,11,9.0,14.0,-0.4,0.532,0.233,0.877,2.185,32.774,56.339,41.681,S,114.3,-17.2 324 | C,103,ASN,78.08,51.76,11,12,6.0,17.0,-3.5,0.751,0.591,1.194,1.804,32.952,54.541,38.342,S,-104.8,3.7 325 | C,104,GLY,11.85,14.713,7,19,13.0,13.0,-0.4,0.34,0.226,0.51,2.551,32.677,57.636,36.161,G,62.1,-154.2 326 | C,105,MET,0.0,0.0,19,14,22.0,11.0,1.9,0.083,-0.057,0.226,4.295,30.863,57.124,32.869,G,-73.8,-4.6 327 | C,106,ASN,57.68,38.237,5,19,7.0,17.0,-3.5,0.694,0.418,1.023,2.148,32.149,53.566,32.909,G,-62.8,-4.9 328 | C,107,ALA,52.13,48.611,19,10,15.0,14.0,1.8,0.311,0.205,0.399,1.888,28.786,52.957,34.577,G,-69.9,-13.2 329 | C,108,TRP,8.23,3.427,24,7,23.0,8.0,-0.9,0.071,-0.048,0.362,2.358,27.44,52.691,31.018,L,-115.2,114.6 330 | C,109,VAL,104.72,70.122,4,20,1.0,23.0,4.2,0.828,0.489,1.573,2.16,28.712,49.784,28.915,H,-57.4,-56.4 331 | C,110,ALA,17.89,16.682,15,11,10.0,16.0,1.8,0.35,0.302,0.399,2.225,27.57,51.351,25.659,H,-43.8,-42.8 332 | C,111,TRP,10.87,4.527,17,14,23.0,8.0,-0.9,0.1,-0.078,0.302,3.616,29.623,54.413,26.514,H,-68.0,-41.6 333 | C,112,ARG,123.65,53.066,7,16,7.0,16.0,-4.0,0.951,0.353,2.158,2.257,32.657,52.341,27.453,H,-61.4,-46.8 334 | C,113,ASN,110.01,72.927,5,12,0.0,17.0,-3.5,1.076,0.628,1.573,1.8,32.547,50.324,24.248,H,-75.1,-31.4 335 | C,114,ARG,126.59,54.328,12,11,5.0,18.0,-4.0,0.93,0.408,2.256,1.905,31.68,53.066,21.739,H,-118.3,-7.4 336 | C,115,CYS,0.0,0.0,24,6,19.0,11.0,2.5,0.227,0.053,0.418,2.469,32.624,56.389,23.296,T,-126.2,-34.6 337 | C,116,LYS,87.8,44.764,10,15,12.0,13.0,-3.9,0.883,0.389,1.541,1.926,35.403,55.939,25.84,T,-51.6,138.7 338 | C,117,GLY,87.06,108.095,3,13,0.0,16.0,-0.4,1.589,1.063,2.158,1.71,38.73,57.228,24.55,T,46.3,49.8 339 | C,118,THR,78.03,57.127,13,4,9.0,8.0,-0.7,1.032,0.844,1.316,1.812,37.178,58.427,21.295,S,-137.1,165.4 340 | C,119,ASP,89.8,62.335,2,15,2.0,15.0,-3.5,1.402,0.812,1.977,1.725,36.743,61.816,19.634,L,-75.5,75.7 341 | C,120,VAL,15.59,10.439,18,7,19.0,6.0,4.2,0.37,0.24,0.591,2.463,33.51,62.398,21.574,G,-64.2,-35.5 342 | C,121,GLN,79.06,44.418,2,24,9.0,17.0,-3.5,0.74,0.478,1.105,1.975,33.369,66.132,20.889,G,-55.0,-19.1 343 | C,122,ALA,38.22,35.64,5,15,2.0,18.0,1.8,0.864,0.708,1.105,2.091,32.37,65.213,17.338,G,-61.3,-24.2 344 | C,123,TRP,56.37,23.476,21,9,16.0,14.0,-0.9,0.272,0.069,0.567,2.094,28.855,64.57,18.656,G,-76.1,-20.0 345 | C,124,ILE,24.68,14.233,17,12,19.0,10.0,4.5,0.313,0.058,0.641,2.545,28.328,68.173,19.703,T,-101.5,-8.7 346 | C,125,ARG,137.19,58.877,6,15,5.0,16.0,-4.0,1.492,0.708,2.532,1.85,30.095,69.284,16.536,T,-65.8,135.1 347 | C,126,GLY,68.55,85.113,4,10,0.0,14.0,-0.4,1.573,1.511,1.742,1.71,27.818,71.031,14.069,T,82.3,26.2 348 | C,127,CYS,29.2,22.212,18,2,17.0,3.0,2.5,1.084,0.615,1.605,1.973,25.416,72.205,16.772,S,-126.5,164.2 349 | C,128,ARG,215.73,92.584,1,14,0.0,15.0,-4.0,2.885,1.241,8.924,1.835,24.288,75.515,18.257,L,-101.7,94.2 350 | C,129,LEU,121.0,68.027,8,10,,,3.8,1.26,0.567,2.361,1.807,25.395,75.405,21.896,L,-71.6,360.0 351 | 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H,103,TRP,32.37,13.481,17,18,22.0,13.0,-0.9,0.08,-0.065,0.294,3.32,42.881,-2.591,-18.961,E,-123.2,153.4 108 | H,104,GLY,3.49,4.333,21,12,18.0,15.0,-0.4,0.239,0.108,0.327,2.04,41.885,-3.479,-22.536,L,-82.4,174.0 109 | H,105,GLN,150.68,84.656,3,23,5.0,21.0,-3.5,0.924,0.427,2.065,1.822,41.296,-0.788,-25.224,L,-78.2,-16.7 110 | H,106,GLY,16.07,19.953,15,16,19.0,12.0,-0.4,0.42,0.286,0.628,2.102,37.528,-1.429,-25.191,L,92.5,164.5 111 | H,107,THR,26.26,19.225,15,17,12.0,20.0,-0.7,0.391,0.219,0.603,2.508,34.881,-2.244,-27.8,E,-142.0,132.6 112 | H,108,THR,83.44,61.088,3,22,5.0,20.0,-0.7,0.714,0.499,1.148,1.845,31.914,-0.049,-28.733,E,-86.6,142.4 113 | H,109,LEU,4.56,2.564,25,7,21.0,11.0,3.8,0.266,0.047,0.457,3.044,28.373,-1.372,-28.782,E,-134.7,132.9 114 | H,110,THR,65.82,48.188,4,21,3.0,22.0,-0.7,0.671,0.447,1.043,2.404,25.2,0.289,-30.08,E,-124.6,129.9 115 | H,111,VAL,10.71,7.172,15,11,16.0,10.0,4.2,0.469,0.24,0.912,2.636,21.68,-0.99,-29.489,E,-88.3,116.0 116 | H,112,SER,30.72,26.644,10,10,6.0,14.0,-0.8,1.046,0.751,1.265,1.905,19.591,-0.738,-32.676,L,-70.6,-175.3 117 | H,113,SER,152.99,132.689,0,14,,,-0.8,2.293,1.706,3.846,1.691,15.821,-0.226,-32.755,L,-84.7,360.0 118 | L,1,ASP,118.53,82.278,13,8,,,-3.5,1.538,1.241,2.308,1.672,25.198,-0.807,-1.519,,, 119 | L,2,ILE,38.07,21.955,16,8,13.0,11.0,4.5,0.557,0.294,0.828,2.349,28.031,1.677,-0.814,L,360.0,116.6 120 | L,3,VAL,84.26,56.422,2,25,4.0,23.0,4.2,0.982,0.628,1.511,2.03,27.819,4.768,-3.099,L,-99.2,146.1 121 | L,4,LEU,12.86,7.23,21,10,24.0,7.0,3.8,0.294,0.037,0.737,2.78,30.67,7.277,-3.786,E,-111.0,129.4 122 | L,5,THR,91.84,67.238,6,22,2.0,26.0,-0.7,0.835,0.51,1.511,1.923,30.174,11.087,-4.013,E,-109.2,110.0 123 | L,6,GLN,26.85,15.085,18,13,22.0,9.0,-3.5,0.335,0.097,0.828,2.661,33.056,12.758,-5.975,E,-103.7,134.5 124 | L,7,SER,60.7,52.645,4,23,12.0,15.0,-0.8,0.794,0.51,1.423,1.737,33.5,16.571,-6.121,E,-148.6,148.2 125 | L,8,PRO,44.68,33.398,6,18,7.0,17.0,-1.6,1.001,0.694,1.368,2.136,33.948,18.941,-7.889,L,-86.1,169.9 126 | L,9,ALA,79.73,74.347,2,20,8.0,14.0,1.8,1.189,0.828,1.935,1.818,32.592,17.946,-11.358,S,-67.4,-29.4 127 | L,10,SER,65.4,56.722,4,20,9.0,15.0,-0.8,1.194,0.93,1.816,1.694,35.245,20.108,-13.099,E,-152.0,160.1 128 | L,11,LEU,35.02,19.689,17,6,12.0,11.0,3.8,0.568,0.24,0.751,2.397,38.324,22.241,-12.35,E,-144.4,135.8 129 | L,12,SER,79.0,68.517,1,19,3.0,17.0,-0.8,1.098,0.781,1.511,1.794,39.975,24.968,-14.477,E,-115.0,118.3 130 | L,13,ALA,2.42,2.257,19,5,13.0,11.0,1.8,0.692,0.521,0.781,2.569,43.652,25.453,-13.589,E,-146.4,167.0 131 | L,14,SER,35.8,31.049,1,18,1.0,18.0,-0.8,0.918,0.567,1.742,2.309,47.064,26.51,-14.862,L,-110.1,156.7 132 | L,15,VAL,86.73,58.076,3,17,7.0,13.0,4.2,0.953,0.694,1.265,1.92,50.391,24.665,-14.956,T,-57.8,137.7 133 | L,16,GLY,45.17,56.084,2,14,2.0,14.0,-0.4,1.165,0.877,1.423,1.847,52.185,25.075,-11.637,T,97.0,-15.5 134 | L,17,GLU,66.87,38.984,10,11,7.0,14.0,-3.5,1.068,0.628,1.816,1.955,48.989,25.267,-9.555,L,-83.6,162.2 135 | L,18,THR,74.62,54.631,6,16,8.0,14.0,-0.7,1.04,0.861,1.342,1.862,47.962,22.748,-6.852,L,-113.2,135.1 136 | L,19,VAL,17.98,12.04,20,11,19.0,12.0,4.2,0.393,0.12,0.544,2.327,44.512,21.11,-6.867,E,-131.6,158.4 137 | L,20,THR,73.45,53.774,6,23,11.0,18.0,-0.7,0.716,0.544,1.004,1.875,42.534,18.663,-4.668,E,-136.4,139.5 138 | L,21,ILE,4.83,2.785,22,14,20.0,16.0,4.5,0.221,0.042,0.389,3.714,39.639,16.226,-5.423,E,-121.1,137.6 139 | L,22,THR,48.81,35.735,7,24,5.0,26.0,-0.7,0.487,0.271,0.781,2.264,37.353,14.632,-2.764,E,-110.3,148.5 140 | L,23,CYS,0.0,0.0,28,13,24.0,17.0,2.5,0.144,0.027,0.263,3.562,35.631,11.22,-2.626,E,-139.9,114.0 141 | L,24,ARG,132.85,57.015,4,28,8.0,24.0,-4.0,0.859,0.353,2.656,1.908,33.228,10.397,0.262,E,-118.0,132.5 142 | L,25,ALA,13.13,12.244,24,10,26.0,8.0,1.8,0.463,0.219,0.751,2.223,31.521,7.0,0.776,E,-98.1,146.7 143 | L,26,SER,92.51,80.234,7,12,3.0,16.0,-0.8,1.307,0.895,1.855,1.74,28.043,6.254,2.191,S,-71.0,-10.1 144 | L,27,GLY,15.7,19.493,6,13,3.0,16.0,-0.4,0.774,0.457,1.004,2.333,29.583,3.525,4.412,S,-151.2,160.1 145 | L,28,ASN,72.16,47.836,5,21,8.0,18.0,-3.5,0.787,0.489,1.105,1.862,33.041,2.671,5.867,L,-62.6,124.9 146 | L,29,ILE,1.21,0.698,26,7,22.0,11.0,4.5,0.129,-0.082,0.336,4.697,35.347,1.214,3.145,L,-108.5,4.4 147 | L,30,HIS,54.91,30.349,13,16,10.0,19.0,-3.2,0.401,0.233,0.628,1.936,38.398,0.609,5.387,T,51.3,45.2 148 | L,31,ASN,41.67,27.623,13,22,19.0,16.0,-3.5,0.338,0.097,0.603,2.461,41.067,2.257,3.162,T,70.2,2.7 149 | L,32,TYR,15.15,7.106,16,21,13.0,24.0,-1.3,0.031,-0.048,0.097,3.855,40.241,0.05,0.116,L,-86.5,73.1 150 | L,33,LEU,2.42,1.361,26,20,27.0,19.0,3.8,-0.084,-0.142,-0.048,6.878,40.056,2.953,-2.387,E,-134.2,135.8 151 | L,34,ALA,0.0,0.0,21,24,19.0,26.0,1.8,-0.043,-0.074,-0.008,8.452,41.868,3.462,-5.742,E,-122.9,159.2 152 | L,35,TRP,0.0,0.0,24,22,23.0,23.0,-0.9,-0.032,-0.078,0.042,6.445,42.156,6.417,-8.199,E,-126.5,142.2 153 | L,36,TYR,0.0,0.0,19,20,17.0,22.0,-1.3,0.012,-0.07,0.085,5.474,42.383,6.289,-12.069,E,-126.2,149.8 154 | L,37,GLN,29.53,16.591,13,18,12.0,19.0,-3.5,0.246,0.114,0.437,2.502,43.343,8.9,-14.727,E,-114.9,139.2 155 | L,38,GLN,21.01,11.804,17,12,15.0,14.0,-3.5,0.245,0.133,0.399,2.013,41.735,8.93,-18.221,E,-132.6,115.0 156 | L,39,LYS,73.27,37.356,5,15,6.0,14.0,-3.9,0.769,0.567,1.043,1.894,43.08,10.925,-21.218,L,-83.0,155.1 157 | L,40,GLN,166.52,93.556,6,12,8.0,10.0,-3.5,1.982,1.265,2.721,1.753,40.774,11.788,-24.128,T,-55.9,125.3 158 | L,41,GLY,80.43,99.863,0,14,4.0,10.0,-0.4,1.715,1.452,2.11,1.71,40.215,8.721,-26.351,T,75.7,12.8 159 | L,42,LYS,134.84,68.747,8,10,2.0,16.0,-3.9,1.271,0.478,3.631,1.871,42.191,6.323,-24.097,S,-124.5,169.9 160 | L,43,SER,17.8,15.438,18,15,18.0,15.0,-0.8,0.424,0.345,0.567,1.907,41.44,3.672,-21.432,L,-83.0,157.2 161 | L,44,PRO,0.0,0.0,22,13,18.0,17.0,-1.6,0.12,0.032,0.248,3.718,41.586,4.474,-17.66,L,-64.3,150.9 162 | L,45,GLN,103.4,58.093,11,20,11.0,20.0,-3.5,0.416,0.164,0.708,2.09,45.003,3.948,-15.994,E,-130.1,136.6 163 | L,46,LEU,31.45,17.681,20,13,18.0,15.0,3.8,0.161,0.037,0.286,2.275,45.745,3.091,-12.339,E,-64.5,131.1 164 | L,47,LEU,8.45,4.751,24,15,16.0,23.0,3.8,0.115,0.042,0.191,3.132,47.254,5.992,-10.316,E,-110.7,-49.5 165 | L,48,VAL,0.0,0.0,23,16,15.0,24.0,4.2,0.085,0.022,0.139,5.07,46.89,5.096,-6.601,E,-143.4,144.3 166 | L,49,TYR,33.64,15.778,16,22,19.0,19.0,-1.3,0.159,0.047,0.389,3.473,45.699,2.044,-4.599,E,-134.0,161.1 167 | L,50,TYR,67.37,31.598,13,27,17.0,23.0,-1.3,0.205,0.032,0.389,2.474,44.887,1.286,-0.908,T,44.8,49.0 168 | L,51,THR,3.49,2.555,13,25,24.0,14.0,-0.7,0.227,0.126,0.336,2.747,44.388,5.059,-0.316,T,69.3,-48.1 169 | L,52,THR,84.31,61.725,5,21,11.0,15.0,-0.7,0.641,0.389,0.861,1.926,48.052,6.16,-0.39,T,-123.8,-10.7 170 | L,53,THR,34.48,25.243,14,18,11.0,21.0,-0.7,0.554,0.371,0.797,2.302,50.195,3.832,-2.535,E,-83.5,123.0 171 | L,54,LEU,54.62,30.708,8,19,10.0,17.0,3.8,0.567,0.371,0.812,1.978,51.376,5.218,-5.855,E,-78.1,139.5 172 | L,55,ALA,15.29,14.258,13,15,16.0,12.0,1.8,0.748,0.499,1.127,1.938,51.377,2.836,-8.827,P,-75.0,160.6 173 | L,56,ASP,155.0,107.594,3,12,3.0,12.0,-3.5,1.802,1.171,2.158,1.672,54.664,2.136,-10.665,T,-56.8,133.5 174 | L,57,GLY,81.5,101.192,2,11,0.0,13.0,-0.4,2.295,1.779,3.086,1.71,55.955,5.011,-12.769,T,84.2,-11.2 175 | L,58,VAL,34.85,23.336,17,4,17.0,4.0,4.2,0.897,0.437,1.342,1.97,53.539,7.52,-11.212,L,-75.4,128.8 176 | L,59,PRO,53.14,39.722,9,10,6.0,13.0,-1.6,0.969,0.737,1.241,2.15,55.184,10.913,-10.307,L,-59.8,144.0 177 | L,60,SER,108.11,93.764,0,19,6.0,13.0,-0.8,1.531,1.084,2.532,1.74,55.589,11.913,-6.648,T,-65.4,-13.4 178 | L,61,ARG,47.87,20.544,10,12,11.0,11.0,-4.0,0.635,0.478,0.985,1.979,53.589,15.132,-7.144,T,-66.3,-17.8 179 | 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C,63,TRP,63.39,26.399,17,18,16.0,19.0,-0.9,0.294,0.063,0.615,2.868,65.625,-19.626,6.789,T,-106.5,-41.0 288 | C,64,CYS,0.0,0.0,21,17,21.0,17.0,2.5,0.05,-0.012,0.097,4.741,66.068,-20.894,10.382,S,-126.6,163.6 289 | C,65,ASN,60.8,40.305,10,19,10.0,19.0,-3.5,0.423,0.191,0.766,2.001,68.493,-23.39,11.946,B,-109.7,125.8 290 | C,66,ASP,26.94,18.701,19,11,14.0,16.0,-3.5,0.505,0.311,1.194,2.057,67.375,-26.684,13.555,L,-112.3,8.6 291 | C,67,GLY,62.36,77.427,4,15,1.0,18.0,-0.4,1.437,0.861,2.361,1.71,70.874,-28.19,13.741,S,48.8,39.7 292 | C,68,ARG,154.56,66.332,7,11,2.0,16.0,-4.0,1.334,0.948,2.065,1.807,69.714,-31.293,11.843,L,-159.3,10.8 293 | C,69,THR,16.25,11.897,21,3,20.0,4.0,-0.7,0.549,0.271,0.912,2.106,69.314,-30.247,8.217,L,-120.3,122.8 294 | C,70,PRO,90.03,67.297,2,14,0.0,16.0,-1.6,1.338,1.063,1.935,1.834,72.092,-30.738,5.618,T,-65.0,133.8 295 | C,71,GLY,49.97,62.044,4,14,0.0,18.0,-0.4,1.176,0.93,1.481,1.752,72.975,-27.566,3.728,T,80.7,17.5 296 | C,72,SER,44.93,38.968,18,6,20.0,4.0,-0.8,0.607,0.371,0.877,1.908,71.416,-25.18,6.288,L,-55.6,128.2 297 | C,73,ARG,111.75,47.959,6,15,1.0,20.0,-4.0,1.095,0.555,2.532,1.859,71.752,-21.501,5.234,L,-102.4,-31.1 298 | C,74,ASN,40.01,26.523,11,15,16.0,10.0,-3.5,0.582,0.408,0.912,2.151,69.865,-19.89,8.167,L,47.6,51.5 299 | C,75,LEU,92.27,51.875,11,12,2.0,21.0,3.8,0.82,0.489,1.105,1.922,69.186,-16.615,6.281,T,-60.7,-25.4 300 | C,76,CYS,13.13,9.988,23,5,15.0,13.0,2.5,0.456,0.271,0.722,2.18,66.895,-15.198,9.02,T,-85.6,-10.8 301 | C,77,ASN,121.17,80.325,1,24,2.0,23.0,-3.5,1.43,0.751,2.656,1.846,69.673,-15.877,11.535,L,56.3,67.0 302 | C,78,ILE,55.44,31.972,15,12,11.0,16.0,4.5,0.612,0.294,0.93,1.926,67.485,-17.494,14.196,S,-164.3,143.7 303 | C,79,PRO,60.38,45.134,2,26,3.0,25.0,-1.6,0.885,0.499,1.573,2.156,66.987,-20.946,15.803,B,-74.9,139.2 304 | C,80,CYS,1.21,0.92,24,14,28.0,10.0,2.5,0.271,0.069,0.427,2.367,63.832,-22.763,14.588,G,-59.3,-26.2 305 | C,81,SER,87.86,76.201,2,23,4.0,21.0,-0.8,1.094,0.722,1.605,1.74,62.756,-23.433,18.208,G,-67.9,-33.0 306 | C,82,ALA,46.81,43.65,10,16,6.0,20.0,1.8,0.955,0.654,1.395,1.862,62.486,-19.675,18.863,G,-70.0,-2.2 307 | C,83,LEU,6.56,3.688,25,12,23.0,14.0,3.8,0.182,0.053,0.427,3.167,59.629,-19.509,16.337,G,-103.6,9.2 308 | C,84,LEU,44.94,25.266,8,23,15.0,16.0,3.8,0.548,0.345,0.781,2.107,57.13,-21.627,18.294,L,-102.9,18.6 309 | C,85,SER,55.66,48.274,8,14,7.0,15.0,-0.8,0.756,0.478,1.148,1.864,55.965,-18.926,20.708,S,-74.5,171.9 310 | C,86,SER,70.0,60.711,2,19,9.0,12.0,-0.8,0.978,0.591,1.605,1.788,52.41,-17.621,21.357,S,-86.8,-20.3 311 | C,87,ASP,86.73,60.204,4,19,2.0,21.0,-3.5,1.148,0.722,1.742,1.755,53.796,-14.187,20.519,S,-92.6,122.0 312 | C,88,ILE,7.13,4.112,24,12,27.0,9.0,4.5,0.319,0.164,0.51,2.5,54.169,-13.877,16.711,L,-80.8,1.4 313 | C,89,THR,53.92,39.476,2,24,7.0,19.0,-0.7,0.996,0.694,1.706,2.16,56.984,-11.251,16.743,H,-46.0,-55.5 314 | C,90,ALA,38.83,36.209,19,12,9.0,22.0,1.8,0.504,0.302,0.912,1.832,59.817,-13.599,15.686,H,-58.8,-47.9 315 | C,91,SER,3.24,2.81,20,19,24.0,15.0,-0.8,0.177,0.085,0.271,4.184,57.833,-15.268,12.88,H,-63.0,-37.7 316 | C,92,VAL,3.62,2.424,13,19,15.0,17.0,4.2,0.304,0.233,0.408,3.178,56.672,-11.889,11.522,H,-67.7,-40.2 317 | C,93,ASN,83.57,55.399,11,16,3.0,24.0,-3.5,0.757,0.447,1.265,1.913,60.241,-10.567,11.498,H,-63.1,-39.4 318 | C,94,CYS,4.83,3.674,22,9,17.0,14.0,2.5,0.22,0.091,0.327,2.613,61.514,-13.538,9.461,H,-71.5,-39.1 319 | C,95,ALA,0.0,0.0,22,16,19.0,19.0,1.8,0.189,0.091,0.255,4.83,58.508,-13.304,7.1,H,-58.6,-40.5 320 | C,96,LYS,57.83,29.484,12,19,13.0,18.0,-3.9,0.506,0.294,0.722,2.278,59.443,-9.647,6.333,H,-65.5,-28.7 321 | C,97,LYS,110.56,56.368,13,12,6.0,19.0,-3.9,0.83,0.555,1.511,1.936,63.007,-10.725,5.4,H,-75.8,-39.1 322 | C,98,ILE,25.6,14.764,17,12,14.0,15.0,4.5,0.345,0.205,0.532,2.243,61.716,-13.456,3.079,H,-62.8,-43.9 323 | C,99,VAL,0.0,0.0,17,7,16.0,8.0,4.2,0.315,0.091,0.555,3.038,59.379,-11.043,1.206,L,-90.6,88.5 324 | C,100,SER,79.5,68.951,2,15,2.0,15.0,-0.8,1.217,0.766,1.541,1.756,61.88,-8.555,-0.247,L,-88.8,-13.7 325 | C,101,ASP,82.31,57.136,1,16,0.0,17.0,-3.5,1.235,0.628,2.308,1.891,59.647,-7.391,-3.123,S,-147.7,171.0 326 | C,102,GLY,27.59,34.256,5,15,10.0,10.0,-0.4,0.684,0.468,0.985,1.81,56.038,-7.181,-4.296,T,-53.7,-8.4 327 | C,103,ASN,95.12,63.056,0,19,6.0,13.0,-3.5,1.11,0.681,2.11,1.795,56.122,-10.805,-5.56,T,-112.7,8.6 328 | C,104,GLY,9.39,11.659,12,10,8.0,14.0,-0.4,0.42,0.319,0.544,1.885,57.546,-12.446,-2.386,G,-65.2,-19.9 329 | C,105,MET,0.0,0.0,18,13,19.0,12.0,1.9,0.109,-0.031,0.294,4.069,54.502,-14.324,-1.002,G,-67.6,-5.7 330 | C,106,ASN,83.77,55.532,6,18,8.0,16.0,-3.5,0.705,0.489,0.966,1.895,55.287,-16.943,-3.673,G,-65.1,-11.5 331 | C,107,ALA,58.48,54.532,17,9,13.0,13.0,1.8,0.51,0.399,0.591,1.768,57.615,-18.271,-0.917,G,-63.5,-24.2 332 | C,108,TRP,10.64,4.431,22,8,21.0,9.0,-0.9,0.182,0.063,0.51,2.391,54.567,-20.089,0.52,L,-106.7,108.4 333 | C,109,VAL,83.1,55.645,0,18,1.0,17.0,4.2,0.987,0.667,1.742,2.043,53.276,-22.757,-1.903,H,-57.7,-40.4 334 | C,110,ALA,20.3,18.93,12,11,9.0,14.0,1.8,0.443,0.362,0.555,2.328,49.935,-22.994,-0.048,H,-60.9,-35.4 335 | C,111,TRP,14.49,6.034,16,14,21.0,9.0,-0.9,0.103,-0.026,0.263,3.652,49.378,-19.229,-0.602,H,-68.8,-47.3 336 | C,112,ARG,122.24,52.461,7,18,8.0,17.0,-4.0,0.986,0.362,2.789,2.303,50.204,-19.477,-4.328,H,-58.6,-45.7 337 | C,113,ASN,91.49,60.65,5,17,1.0,21.0,-3.5,1.051,0.667,1.672,1.862,47.924,-22.466,-4.868,H,-83.3,-36.2 338 | C,114,ARG,143.79,61.71,9,15,3.0,21.0,-4.0,1.021,0.38,3.253,1.91,45.053,-21.896,-2.399,H,-112.5,-11.2 339 | C,115,CYS,0.0,0.0,22,12,16.0,18.0,2.5,0.186,0.12,0.255,2.538,44.933,-18.134,-1.582,T,-112.3,-47.2 340 | C,116,LYS,64.32,32.793,15,21,18.0,18.0,-3.9,0.256,0.145,0.447,2.026,46.102,-16.266,-4.712,T,-58.2,128.4 341 | C,117,GLY,11.51,14.291,13,18,17.0,14.0,-0.4,0.199,0.164,0.286,1.758,43.057,-15.658,-6.937,T,93.7,1.5 342 | C,118,THR,37.81,27.681,13,20,12.0,21.0,-0.7,0.24,0.139,0.38,1.894,40.468,-15.847,-4.127,S,-117.0,170.1 343 | C,119,ASP,41.34,28.696,15,22,18.0,19.0,-3.5,0.286,0.198,0.38,1.728,38.701,-13.186,-2.01,L,-79.6,78.2 344 | C,120,VAL,3.62,2.424,20,12,17.0,15.0,4.2,0.136,0.053,0.248,2.737,41.355,-13.09,0.781,G,-61.5,-27.6 345 | C,121,GLN,1.07,0.601,11,22,19.0,14.0,-3.5,0.169,0.037,0.286,3.039,39.623,-9.947,2.246,G,-61.5,-23.6 346 | C,122,ALA,46.93,43.762,5,18,5.0,18.0,1.8,0.581,0.336,0.737,2.09,36.733,-12.307,3.215,G,-60.9,-26.7 347 | C,123,TRP,67.81,28.24,20,8,15.0,13.0,-0.9,0.385,0.205,0.641,2.049,38.923,-13.654,6.048,G,-73.0,-12.3 348 | C,124,ILE,17.57,10.133,20,10,21.0,9.0,4.5,0.183,0.012,0.478,2.361,38.907,-10.232,7.789,T,-121.7,-7.0 349 | C,125,ARG,70.39,30.209,9,14,10.0,13.0,-4.0,0.633,0.427,0.966,1.984,35.479,-8.641,7.146,T,-68.8,132.8 350 | C,126,GLY,47.29,58.716,4,13,1.0,16.0,-0.4,1.316,0.985,1.672,1.71,33.513,-8.303,10.41,T,91.9,-2.8 351 | C,127,CYS,11.07,8.421,18,2,15.0,5.0,2.5,0.93,0.628,1.148,1.889,36.703,-8.359,12.506,S,-89.8,124.6 352 | C,128,ARG,198.45,85.168,0,14,0.0,14.0,-4.0,2.206,1.452,3.631,1.807,36.744,-5.25,14.685,L,-69.3,86.0 353 | C,129,LEU,101.86,57.267,20,1,,,3.8,1.004,0.499,1.894,1.775,39.897,-3.594,13.359,L,-100.7,360.0 354 | --------------------------------------------------------------------------------