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6
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1 ##############################################################################
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2 # #
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3 # Open Babel file: resdata.txt #
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4 # #
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5 # Copyright (c) 1998-2001 by OpenEye Scientific Software, Inc. #
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6 # Some portions Copyright (c) 2001-2003 by Geoffrey R. Hutchison #
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7 # Part of the Open Babel package, under the GNU General Public License (GPL)#
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8 # #
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9 # Residue records are specified as follows: (used by data.cpp:OBResidueData)#
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10 # RES <name> #
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11 # ATOM Name Type Hybridization (hydrogens are implicit) #
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12 # BOND Name1 Name2 BondOrder (where Name1, Name2 are ATOM records) #
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13 # END #
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14 # #
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15 ##############################################################################
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16
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17 RES ALA
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18 ATOM CA C3 3
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19 ATOM N Nam 2
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20 ATOM CB C3 3
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21 ATOM C Cac 2
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22 ATOM O O2 2
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23 BOND CA N 1
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24 BOND CA CB 1
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25 BOND CA C 1
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26 BOND C O 2
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27 BOND N H 1
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28 BOND N HN 1
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29 BOND HA CA 1
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30 BOND 1HB CB 1
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31 BOND 2HB CB 1
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32 BOND 3HB CB 1
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33 END
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34
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35 RES ARG
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36 ATOM CA C3 3
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37 ATOM N Nam 2
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38 ATOM CB C3 3
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39 ATOM C Cac 2
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40 ATOM O O2 2
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41 ATOM CG C3 3
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42 ATOM CD C3 3
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43 ATOM NE Ng+ 2
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44 ATOM CZ C+ 2
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45 ATOM NH2 Ng+ 2
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46 ATOM NH1 Ng+ 2
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47 BOND CA N 1
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48 BOND CA CB 1
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49 BOND CA C 1
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50 BOND C O 2
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51 BOND CB CG 1
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52 BOND CG CD 1
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53 BOND CD NE 1
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54 BOND NE CZ 1
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55 BOND CZ NH2 2
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56 BOND CZ NH1 1
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57 BOND N H 1
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58 BOND HN N 1
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59 BOND NH1 1HH1 1
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60 BOND NH1 2HH1 1
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61 BOND NE HE 1
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62 BOND NH2 1HH2 1
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63 BOND NH2 2HH2 1
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64 BOND NH1 HH1 1
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65 BOND NH2 HH2 1
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66 BOND HA CA 1
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67 BOND 1HB CB 1
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68 BOND 2HB CB 1
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69 BOND 1HD CD 1
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70 BOND 2HD CD 1
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71 BOND 1HG CG 1
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72 BOND 2HG CG 1
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73 END
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74
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75 RES ARZ
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76 ATOM CA C3 3
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77 ATOM N Nam 2
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78 ATOM CB C3 3
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79 ATOM C Cac 2
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80 ATOM O O2 2
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81 ATOM CG C3 3
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82 ATOM CD C3 3
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83 ATOM NE Ng+ 2
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84 ATOM CZ C+ 2
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85 ATOM NH2 Ng+ 2
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86 ATOM NH1 Ng+ 2
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87 BOND CA N 1
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88 BOND CA CB 1
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89 BOND CA C 1
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90 BOND C O 2
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91 BOND CB CG 1
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92 BOND CG CD 1
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93 BOND CD NE 1
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94 BOND NE CZ 1
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95 BOND CZ NH2 1
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96 BOND CZ NH1 2
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97 BOND N H 1
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98 BOND N HN 1
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99 BOND NH1 HH1 1
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100 BOND NE HE 1
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101 BOND NH2 1HH2 1
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102 BOND NH2 2HH2 1
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103 END
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104
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105 RES ASN
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106 ATOM CA C3 3
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107 ATOM N Nam 2
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108 ATOM CB C3 3
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109 ATOM C Cac 2
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110 ATOM O O2 2
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111 ATOM CG C3 3
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112 ATOM ND2 Nam 2
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113 ATOM OD1 O2 2
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114 BOND CA N 1
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115 BOND CA CB 1
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116 BOND CA C 1
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117 BOND C O 2
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118 BOND CB CG 1
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119 BOND CG ND2 1
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120 BOND CG OD1 2
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121 BOND N H 1
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122 BOND N HN 1
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123 BOND HA CA 1
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124 BOND 1HB CB 1
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125 BOND 2HB CB 1
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126 BOND ND2 1HD2 1
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127 BOND ND2 2HD2 1
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128 BOND ND2 HD2 1
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129 END
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130
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131 RES ASP
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132 ATOM CA C3 3
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133 ATOM N Nam 2
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134 ATOM CB C3 3
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135 ATOM C Cac 2
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136 ATOM O O2 2
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137 ATOM CG C2 2
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138 ATOM OD2 O2 2
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139 ATOM OD1 O3 3
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140 BOND CA N 1
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141 BOND CA CB 1
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142 BOND CA C 1
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143 BOND C O 2
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144 BOND CB CG 1
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145 BOND CG OD2 2
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146 BOND CG OD1 1
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147 BOND N H 1
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148 BOND N HN 1
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149 BOND HA CA 1
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150 BOND 1HB CB 1
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151 BOND 2HB CB 1
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152 END
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153
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154 RES ASH
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155 ATOM CA C3 3
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156 ATOM N Nam 2
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157 ATOM CB C3 3
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158 ATOM C Cac 2
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159 ATOM O O2 2
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160 ATOM CG C2 2
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161 ATOM OD2 O3 3
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162 ATOM OD1 O2 2
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163 BOND CA N 1
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164 BOND CA CB 1
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165 BOND CA C 1
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166 BOND C O 2
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167 BOND CB CG 1
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168 BOND CG OD2 1
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169 BOND CG OD1 2
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170 BOND N H 1
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171 BOND N HN 1
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172 BOND OD2 HD2 1
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173 END
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174
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175 RES CYS
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176 ATOM CA C3 3
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177 ATOM N Nam 2
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178 ATOM CB C3 3
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179 ATOM C Cac 2
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180 ATOM O O2 2
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181 ATOM SG S3 3
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182 BOND SG CB 1
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183 BOND CA N 1
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184 BOND CA CB 1
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185 BOND CA C 1
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186 BOND C O 2
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187 BOND CB SG 1
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188 BOND N H 1
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189 BOND N HN 1
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190 BOND CA HA 1
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191 BOND 1HB CB 1
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192 BOND 2HB CB 1
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193 BOND SG HG 1
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194 END
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195
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196 RES CYX
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197 ATOM CA C3 3
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198 ATOM N Nam 2
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199 ATOM CB C3 3
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200 ATOM C Cac 2
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201 ATOM O O2 2
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202 ATOM SG S3 3
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203 BOND CA N 1
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204 BOND CA CB 1
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205 BOND CA C 1
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206 BOND C O 2
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207 BOND CB SG 1
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208 BOND N H 1
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209 END
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210
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211 RES GLN
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212 ATOM CA C3 3
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213 ATOM N Nam 2
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214 ATOM CB C3 3
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215 ATOM C Cac 2
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216 ATOM O O2 2
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217 ATOM CG C3 3
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218 ATOM CD C2 2
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219 ATOM NE2 Nam 2
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220 ATOM OE1 O2 2
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221 BOND CA N 1
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222 BOND CA CB 1
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223 BOND CA C 1
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224 BOND C O 2
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225 BOND CB CG 1
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226 BOND CG CD 1
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227 BOND CD NE2 1
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228 BOND CD OE1 2
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229 BOND N H 1
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230 BOND N HN 1
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231 BOND CA HA 1
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232 BOND 1HB CB 1
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233 BOND 2HB CB 1
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234 BOND 1HG CG 1
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235 BOND 2HG CG 1
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236 BOND NE2 1HE2 1
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237 BOND NE2 2HE2 1
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238 BOND NE2 HE2 1
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239 END
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240
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241 RES GLU
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242 ATOM CA C3 3
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243 ATOM N Nam 2
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244 ATOM CB C3 3
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245 ATOM C Cac 2
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246 ATOM O O2 2
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247 ATOM CG C3 3
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248 ATOM CD C2 2
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249 ATOM OE2 O3 3
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250 ATOM OE1 O2 2
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251 BOND CA N 1
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252 BOND CA CB 1
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253 BOND CA C 1
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254 BOND C O 2
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255 BOND CB CG 1
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256 BOND CG CD 1
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257 BOND CD OE2 1
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258 BOND CD OE1 2
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259 BOND N H 1
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260 BOND N 1H 1
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261 BOND N 2H 1
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262 BOND N 3H 1
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263 BOND HA CA 1
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264 BOND 1HB CB 1
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265 BOND 2HB CB 1
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266 BOND 1HG CG 1
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267 BOND 2HG CG 1
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268 END
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269
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270 RES GLY
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271 ATOM CA C3 3
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272 ATOM N Nam 2
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273 ATOM C Cac 2
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274 ATOM O O2 2
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275 BOND CA N 1
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276 BOND CA C 1
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277 BOND C O 2
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278 BOND N H 1
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279 BOND N HN 1
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280 BOND 1HA CA 1
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281 BOND 2HA CA 1
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282 END
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283
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284 RES GLZ
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285 ATOM CA C3 3
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286 ATOM N Nam 2
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287 ATOM CB C3 3
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288 ATOM C Cac 2
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289 ATOM O O2 2
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290 ATOM CG C3 3
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291 ATOM CD C2 2
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292 ATOM OE2 O3 3
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293 ATOM OE1 O2 2
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294 BOND CA N 1
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295 BOND CA CB 1
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296 BOND CA C 1
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297 BOND C O 2
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298 BOND CB CG 1
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299 BOND CG CD 1
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300 BOND CD OE2 1
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301 BOND CD OE1 2
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302 BOND N H 1
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303 BOND OE2 HE2 1
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304 END
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305
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306 RES HID
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307 ATOM CA C3 3
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308 ATOM N Nam 2
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309 ATOM CB C3 3
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310 ATOM C C3 3
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311 ATOM O O2 2
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312 ATOM CG C2 2
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313 ATOM ND1 Npl 2
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314 ATOM CD2 C2 2
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315 ATOM NE2 N2 2
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316 ATOM CE1 C2 2
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317 BOND CA N 1
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318 BOND CA CB 1
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319 BOND CA C 1
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320 BOND C O 2
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321 BOND CB CG 1
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322 BOND CG ND1 1
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323 BOND CG CD2 2
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324 BOND CD2 NE2 1
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325 BOND NE2 CE1 2
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326 BOND CE1 ND1 1
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327 BOND N H 1
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328 BOND ND1 HD1 1
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329 END
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330
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331 RES HIE
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332 ATOM CA C3 3
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333 ATOM N Nam 2
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334 ATOM CB C3 3
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335 ATOM C Cac 2
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336 ATOM O O2 2
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337 ATOM CG C2 2
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338 ATOM ND1 Npl 2
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339 ATOM CD2 C2 2
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340 ATOM NE2 Npl 2
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341 ATOM CE1 C3 3
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342 BOND CA N 1
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343 BOND CA CB 1
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344 BOND CA C 1
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345 BOND C O 2
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346 BOND CB CG 1
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347 BOND CG ND1 1
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348 BOND CG CD2 2
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349 BOND CD2 NE2 1
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350 BOND NE2 CE1 1
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351 BOND CE1 ND1 1
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352 BOND N H 1
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353 BOND NE2 HE2 1
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354 END
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355
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356 RES HIP
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357 ATOM CA C3 3
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358 ATOM N Nam 2
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359 ATOM CB C3 3
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360 ATOM C Cac 2
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361 ATOM O O2 2
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362 ATOM CG C2 2
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363 ATOM ND1 Npl 2
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364 ATOM CD2 C2 2
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365 ATOM NE2 Npl 2
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366 ATOM CE1 C3 3
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367 BOND CA N 1
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368 BOND CA CB 1
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369 BOND CA C 1
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370 BOND C O 2
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371 BOND CB CG 1
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372 BOND CG ND1 1
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373 BOND CG CD2 2
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374 BOND CD2 NE2 1
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375 BOND NE2 CE1 1
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376 BOND CE1 ND1 1
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377 BOND N H 1
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378 BOND ND1 HD1 1
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379 BOND NE2 HE2 1
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380 END
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381
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382 RES HIS
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383 ATOM CA C3 3
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384 ATOM N Nam 2
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385 ATOM CB C3 3
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386 ATOM C Cac 2
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387 ATOM O O2 2
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388 ATOM CG C2 2
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389 ATOM ND1 Npl 2
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390 ATOM CD2 C2 2
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391 ATOM NE2 Npl 2
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392 ATOM CE1 C2 2
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393 BOND CA N 1
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394 BOND CA CB 1
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395 BOND CA C 1
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396 BOND C O 2
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397 BOND CB CG 1
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398 BOND CG ND1 1
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399 BOND CG CD2 2
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400 BOND CD2 NE2 1
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401 BOND NE2 CE1 2
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402 BOND CE1 ND1 1
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403 BOND N H 1
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404 BOND N HN 1
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405 BOND HA CA 1
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406 BOND 1HB CB 1
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407 BOND 2HB CB 1
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408 BOND 1HD ND1 1
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409 BOND 2HD CD2 1
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410 BOND 1HE CE1 1
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411 BOND ND1 HD1 1
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412 BOND NE2 HE2 1
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413 END
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414
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415 RES ILE
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416 ATOM CA C3 3
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417 ATOM N Nam 2
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418 ATOM CB C3 3
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419 ATOM C Cac 2
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420 ATOM O O2 2
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421 ATOM CG2 C3 3
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422 ATOM CG1 C3 3
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423 ATOM CD1 C3 3
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424 BOND CA N 1
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425 BOND CA CB 1
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426 BOND CA C 1
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427 BOND C O 2
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428 BOND CB CG2 1
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429 BOND CB CG1 1
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430 BOND CG1 CD1 1
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431 BOND N H 1
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432 BOND N HN 1
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433 BOND CA HA 1
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434 BOND HB CB 1
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435 BOND 1HG1 CG1 1
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436 BOND 2HG1 CG1 1
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437 BOND 1HG2 CG2 1
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438 BOND 2HG2 CG2 1
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439 BOND 3HG2 CG2 1
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440 BOND 1HD1 CD1 1
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441 BOND 2HD1 CD1 1
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442 BOND 3HD1 CD1 1
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443 END
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444
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445 RES LEU
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446 ATOM CA C3 3
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447 ATOM N Nam 2
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448 ATOM CB C3 3
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449 ATOM C Cac 2
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450 ATOM O O2 2
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451 ATOM CG C3 3
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452 ATOM CD1 C3 3
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453 ATOM CD2 C3 3
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454 BOND CA N 1
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455 BOND CA CB 1
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456 BOND CA C 1
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457 BOND C O 2
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458 BOND CB CG 1
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459 BOND CG CD1 1
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460 BOND CG CD2 1
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461 BOND N H 1
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462 BOND N HN 1
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463 BOND HA CA 1
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464 BOND 1HB CB 1
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465 BOND 2HB CB 1
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466 BOND 1HD1 CD1 1
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467 BOND 2HD1 CD1 1
|
|
|
468 BOND 3HD1 CD1 1
|
|
|
469 BOND 1HD2 CD2 1
|
|
|
470 BOND 2HD2 CD2 1
|
|
|
471 BOND 3HD2 CD2 1
|
|
|
472 BOND HG CG 1
|
|
|
473 END
|
|
|
474
|
|
|
475 RES LYS
|
|
|
476 ATOM CA C3 3
|
|
|
477 ATOM N Nam 2
|
|
|
478 ATOM CB C3 3
|
|
|
479 ATOM C Cac 2
|
|
|
480 ATOM O O2 2
|
|
|
481 ATOM CG C3 3
|
|
|
482 ATOM CD C3 3
|
|
|
483 ATOM CE C3 3
|
|
|
484 ATOM NZ N3+ 3
|
|
|
485 BOND CA N 1
|
|
|
486 BOND CA CB 1
|
|
|
487 BOND CA C 1
|
|
|
488 BOND C O 2
|
|
|
489 BOND CB CG 1
|
|
|
490 BOND CG CD 1
|
|
|
491 BOND CD CE 1
|
|
|
492 BOND CE NZ 1
|
|
|
493 BOND N H 1
|
|
|
494 BOND N HN 1
|
|
|
495 BOND HA CA 1
|
|
|
496 BOND 1HB CB 1
|
|
|
497 BOND 2HB CB 1
|
|
|
498 BOND 1HD CD 1
|
|
|
499 BOND 2HD CD 1
|
|
|
500 BOND 1HG CG 1
|
|
|
501 BOND 2HG CG 1
|
|
|
502 BOND 1HE CE 1
|
|
|
503 BOND 2HE CE 1
|
|
|
504 BOND NZ 3HZ 1
|
|
|
505 BOND NZ HZ3 1
|
|
|
506 BOND NZ 2HZ 1
|
|
|
507 BOND NZ HZ2 1
|
|
|
508 BOND NZ 1HZ 1
|
|
|
509 BOND NZ HZ1 1
|
|
|
510 END
|
|
|
511
|
|
|
512 RES LYZ
|
|
|
513 ATOM CA C3 3
|
|
|
514 ATOM N Nam 2
|
|
|
515 ATOM CB C3 3
|
|
|
516 ATOM C Cac 2
|
|
|
517 ATOM O O2 2
|
|
|
518 ATOM CG C3 3
|
|
|
519 ATOM CD C3 3
|
|
|
520 ATOM CE C3 3
|
|
|
521 ATOM NZ N3+ 3
|
|
|
522 BOND CA N 1
|
|
|
523 BOND CA CB 1
|
|
|
524 BOND CA C 1
|
|
|
525 BOND C O 2
|
|
|
526 BOND CB CG 1
|
|
|
527 BOND CG CD 1
|
|
|
528 BOND CD CE 1
|
|
|
529 BOND CE NZ 1
|
|
|
530 BOND N H 1
|
|
|
531 BOND NZ HZ2 1
|
|
|
532 BOND NZ HZ1 1
|
|
|
533 END
|
|
|
534
|
|
|
535 RES MET
|
|
|
536 ATOM CA C3 3
|
|
|
537 ATOM N Nam 2
|
|
|
538 ATOM CB C3 3
|
|
|
539 ATOM C Cac 2
|
|
|
540 ATOM O O2 2
|
|
|
541 ATOM CG C3 3
|
|
|
542 ATOM SD S3 3
|
|
|
543 ATOM CE C3 3
|
|
|
544 BOND CA N 1
|
|
|
545 BOND CA CB 1
|
|
|
546 BOND CA C 1
|
|
|
547 BOND C O 2
|
|
|
548 BOND CB CG 1
|
|
|
549 BOND CG SD 1
|
|
|
550 BOND SD CE 1
|
|
|
551 BOND N H 1
|
|
|
552 BOND N HN 1
|
|
|
553 BOND HA CA 1
|
|
|
554 BOND 1HB CB 1
|
|
|
555 BOND 2HB CB 1
|
|
|
556 BOND 1HG CG 1
|
|
|
557 BOND 2HG CG 1
|
|
|
558 BOND 1HE CE 1
|
|
|
559 BOND 2HE CE 1
|
|
|
560 BOND 3HE CE 1
|
|
|
561 END
|
|
|
562
|
|
|
563 RES PHE
|
|
|
564 ATOM CA C3 3
|
|
|
565 ATOM N Nam 2
|
|
|
566 ATOM CB C3 3
|
|
|
567 ATOM C Cac 2
|
|
|
568 ATOM O O2 2
|
|
|
569 ATOM CG Car 2
|
|
|
570 ATOM CD1 Car 2
|
|
|
571 ATOM CD2 Car 2
|
|
|
572 ATOM CE2 Car 2
|
|
|
573 ATOM CZ Car 2
|
|
|
574 ATOM CE1 Car 2
|
|
|
575 BOND CA N 1
|
|
|
576 BOND CA CB 1
|
|
|
577 BOND CA C 1
|
|
|
578 BOND C O 2
|
|
|
579 BOND CB CG 1
|
|
|
580 BOND CG CD1 1
|
|
|
581 BOND CG CD2 2
|
|
|
582 BOND CD2 CE2 1
|
|
|
583 BOND CE2 CZ 2
|
|
|
584 BOND CZ CE1 1
|
|
|
585 BOND CE1 CD1 2
|
|
|
586 BOND N H 1
|
|
|
587 BOND N HN 1
|
|
|
588 BOND HA CA 1
|
|
|
589 BOND 1HB CB 1
|
|
|
590 BOND 2HB CB 1
|
|
|
591 BOND 1HD CD1 1
|
|
|
592 BOND 2HD CD2 1
|
|
|
593 BOND 1HE CE1 1
|
|
|
594 BOND 2HE CE2 1
|
|
|
595 BOND HZ CZ 1
|
|
|
596 END
|
|
|
597
|
|
|
598 RES PRO
|
|
|
599 ATOM CA C3 3
|
|
|
600 ATOM C Cac 2
|
|
|
601 ATOM CB C3 3
|
|
|
602 ATOM N Nam 2
|
|
|
603 ATOM CD C3 3
|
|
|
604 ATOM CG C3 3
|
|
|
605 ATOM O O2 2
|
|
|
606 BOND CA C 1
|
|
|
607 BOND CA CB 1
|
|
|
608 BOND CA N 1
|
|
|
609 BOND N CD 1
|
|
|
610 BOND CD CG 1
|
|
|
611 BOND CG CB 1
|
|
|
612 BOND C O 2
|
|
|
613 BOND 1HB CB 1
|
|
|
614 BOND 2HB CB 1
|
|
|
615 BOND 1HG CG 1
|
|
|
616 BOND 2HG CG 1
|
|
|
617 BOND 1HD CD 1
|
|
|
618 BOND 2HD CD 1
|
|
|
619 BOND HA CA 1
|
|
|
620 BOND HN N 1
|
|
|
621 END
|
|
|
622
|
|
|
623 RES PSE
|
|
|
624 ATOM CA C3 3
|
|
|
625 ATOM N Nam 2
|
|
|
626 ATOM CB C3 3
|
|
|
627 ATOM C Cac 2
|
|
|
628 ATOM O O2 2
|
|
|
629 ATOM OG O3 3
|
|
|
630 ATOM PD P3 3
|
|
|
631 ATOM OE2 O- 3
|
|
|
632 ATOM OE3 O- 3
|
|
|
633 ATOM OE1 O- 3
|
|
|
634 BOND CA N 1
|
|
|
635 BOND CA CB 1
|
|
|
636 BOND CA C 1
|
|
|
637 BOND C O 2
|
|
|
638 BOND CB OG 1
|
|
|
639 BOND OG PD 1
|
|
|
640 BOND PD OE2 1
|
|
|
641 BOND PD OE3 1
|
|
|
642 BOND PD OE1 1
|
|
|
643 BOND N H 1
|
|
|
644 END
|
|
|
645
|
|
|
646 RES PSM
|
|
|
647 ATOM CA C3 3
|
|
|
648 ATOM N Nam 2
|
|
|
649 ATOM CB C3 3
|
|
|
650 ATOM C Cac 2
|
|
|
651 ATOM O O2 2
|
|
|
652 ATOM OG O3 3
|
|
|
653 ATOM PD P3 3
|
|
|
654 ATOM OE2 O- 3
|
|
|
655 ATOM OE3 O- 3
|
|
|
656 ATOM OE1 O- 3
|
|
|
657 BOND CA N 1
|
|
|
658 BOND CA CB 1
|
|
|
659 BOND CA C 1
|
|
|
660 BOND C O 2
|
|
|
661 BOND CB OG 1
|
|
|
662 BOND OG PD 1
|
|
|
663 BOND PD OE2 1
|
|
|
664 BOND PD OE3 1
|
|
|
665 BOND PD OE1 1
|
|
|
666 BOND N H 1
|
|
|
667 BOND OE3 HE3 1
|
|
|
668 END
|
|
|
669
|
|
|
670 RES PTM
|
|
|
671 ATOM CA C3 3
|
|
|
672 ATOM N Nam 2
|
|
|
673 ATOM CB C3 3
|
|
|
674 ATOM C Cac 2
|
|
|
675 ATOM O O2 2
|
|
|
676 ATOM CG Car 2
|
|
|
677 ATOM CD1 Car 2
|
|
|
678 ATOM CD2 Car 2
|
|
|
679 ATOM CE2 Car 2
|
|
|
680 ATOM CZ Car 2
|
|
|
681 ATOM OH O3 3
|
|
|
682 ATOM CE1 Car 2
|
|
|
683 ATOM PQ P3 3
|
|
|
684 ATOM OI3 O- 3
|
|
|
685 ATOM OI2 O- 3
|
|
|
686 ATOM OI1 O- 3
|
|
|
687 BOND CA N 1
|
|
|
688 BOND CA CB 1
|
|
|
689 BOND CA C 1
|
|
|
690 BOND C O 2
|
|
|
691 BOND CB CG 1
|
|
|
692 BOND CG CD1 2
|
|
|
693 BOND CG CD2 1
|
|
|
694 BOND CD2 CE2 2
|
|
|
695 BOND CE2 CZ 1
|
|
|
696 BOND CZ OH 1
|
|
|
697 BOND CZ CE1 2
|
|
|
698 BOND CE1 CD1 1
|
|
|
699 BOND OH PQ 1
|
|
|
700 BOND PQ OI3 1
|
|
|
701 BOND PQ OI2 1
|
|
|
702 BOND PQ OI1 1
|
|
|
703 BOND N H 1
|
|
|
704 BOND OI2 HI2 1
|
|
|
705 END
|
|
|
706
|
|
|
707 RES PTY
|
|
|
708 ATOM CA C3 3
|
|
|
709 ATOM N Nam 2
|
|
|
710 ATOM CB C3 3
|
|
|
711 ATOM C Cac 2
|
|
|
712 ATOM O O2 2
|
|
|
713 ATOM CG Car 2
|
|
|
714 ATOM CD1 Car 2
|
|
|
715 ATOM CD2 Car 2
|
|
|
716 ATOM CE2 Car 2
|
|
|
717 ATOM CZ Car 2
|
|
|
718 ATOM OH O3 3
|
|
|
719 ATOM CE1 Car 2
|
|
|
720 ATOM PQ P3 3
|
|
|
721 ATOM OI3 O- 3
|
|
|
722 ATOM OI2 O- 3
|
|
|
723 ATOM OI1 O- 3
|
|
|
724 BOND CA N 1
|
|
|
725 BOND CA CB 1
|
|
|
726 BOND CA C 1
|
|
|
727 BOND C O 2
|
|
|
728 BOND CB CG 1
|
|
|
729 BOND CG CD1 2
|
|
|
730 BOND CG CD2 1
|
|
|
731 BOND CD2 CE2 2
|
|
|
732 BOND CE2 CZ 1
|
|
|
733 BOND CZ OH 1
|
|
|
734 BOND CZ CE1 2
|
|
|
735 BOND CE1 CD1 1
|
|
|
736 BOND OH PQ 1
|
|
|
737 BOND PQ OI3 1
|
|
|
738 BOND PQ OI2 1
|
|
|
739 BOND PQ OI1 1
|
|
|
740 BOND N H 1
|
|
|
741 END
|
|
|
742
|
|
|
743 RES SER
|
|
|
744 ATOM CA C3 3
|
|
|
745 ATOM N Nam 2
|
|
|
746 ATOM CB C3 3
|
|
|
747 ATOM C Cac 2
|
|
|
748 ATOM O O2 2
|
|
|
749 ATOM OG O3 3
|
|
|
750 BOND CA N 1
|
|
|
751 BOND CA CB 1
|
|
|
752 BOND CA C 1
|
|
|
753 BOND C O 2
|
|
|
754 BOND CB OG 1
|
|
|
755 BOND N H 1
|
|
|
756 BOND N HN 1
|
|
|
757 BOND HA CA 1
|
|
|
758 BOND 1HB CB 1
|
|
|
759 BOND 2HB CB 1
|
|
|
760 BOND OG HG 1
|
|
|
761 END
|
|
|
762
|
|
|
763 RES THR
|
|
|
764 ATOM CA C3 3
|
|
|
765 ATOM N Nam 2
|
|
|
766 ATOM CB C3 3
|
|
|
767 ATOM C Cac 2
|
|
|
768 ATOM O O2 2
|
|
|
769 ATOM CG2 C3 3
|
|
|
770 ATOM OG1 O3 3
|
|
|
771 BOND CA N 1
|
|
|
772 BOND CA CB 1
|
|
|
773 BOND CA C 1
|
|
|
774 BOND C O 2
|
|
|
775 BOND CB CG2 1
|
|
|
776 BOND CB OG1 1
|
|
|
777 BOND N H 1
|
|
|
778 BOND HN N 1
|
|
|
779 BOND N 1H 1
|
|
|
780 BOND N 2H 1
|
|
|
781 BOND N 3H 1
|
|
|
782 BOND OG1 HG1 1
|
|
|
783 BOND OG1 1HG 1
|
|
|
784 BOND HB CB 1
|
|
|
785 BOND HA CA 1
|
|
|
786 BOND 1HG2 CG2 1
|
|
|
787 BOND 2HG2 CG2 1
|
|
|
788 BOND 3HG2 CG2 1
|
|
|
789 END
|
|
|
790
|
|
|
791 RES TRP
|
|
|
792 ATOM CA C3 3
|
|
|
793 ATOM N Nam 2
|
|
|
794 ATOM CB C3 3
|
|
|
795 ATOM C Cac 2
|
|
|
796 ATOM O O2 2
|
|
|
797 ATOM CG Car 2
|
|
|
798 ATOM CD1 Car 2
|
|
|
799 ATOM CD2 Car 2
|
|
|
800 ATOM CE3 Car 2
|
|
|
801 ATOM CE2 Car 2
|
|
|
802 ATOM CZ2 Car 2
|
|
|
803 ATOM NE1 Nar 2
|
|
|
804 ATOM CH2 Car 2
|
|
|
805 ATOM CZ3 Car 2
|
|
|
806 BOND CA N 1
|
|
|
807 BOND CA CB 1
|
|
|
808 BOND CA C 1
|
|
|
809 BOND C O 2
|
|
|
810 BOND CB CG 1
|
|
|
811 BOND CG CD1 2
|
|
|
812 BOND CG CD2 1
|
|
|
813 BOND CD2 CE3 2
|
|
|
814 BOND CD2 CE2 1
|
|
|
815 BOND CE2 CZ2 2
|
|
|
816 BOND CE2 NE1 1
|
|
|
817 BOND NE1 CD1 1
|
|
|
818 BOND CZ2 CH2 1
|
|
|
819 BOND CH2 CZ3 2
|
|
|
820 BOND CZ3 CE3 1
|
|
|
821 BOND N H 1
|
|
|
822 BOND N HN 1
|
|
|
823 BOND HA CA 1
|
|
|
824 BOND 1HB CB 1
|
|
|
825 BOND 2HB CB 1
|
|
|
826 BOND 1HD CD1 1
|
|
|
827 BOND 1HE CE1 1
|
|
|
828 BOND 2HZ CZ2 1
|
|
|
829 BOND 3HZ CZ3 1
|
|
|
830 BOND 3HE CE3 1
|
|
|
831 BOND 2HH CH2 1
|
|
|
832 BOND NE1 HE1 1
|
|
|
833 BOND NE1 1HE 1
|
|
|
834 END
|
|
|
835
|
|
|
836 RES TYR
|
|
|
837 ATOM CA C3 3
|
|
|
838 ATOM N Nam 2
|
|
|
839 ATOM CB C3 3
|
|
|
840 ATOM C Cac 2
|
|
|
841 ATOM O O2 2
|
|
|
842 ATOM CG Car 2
|
|
|
843 ATOM CD1 Car 2
|
|
|
844 ATOM CD2 Car 2
|
|
|
845 ATOM CE2 Car 2
|
|
|
846 ATOM CZ Car 2
|
|
|
847 ATOM OH O3 3
|
|
|
848 ATOM CE1 Car 2
|
|
|
849 BOND CA N 1
|
|
|
850 BOND CA CB 1
|
|
|
851 BOND CA C 1
|
|
|
852 BOND C O 2
|
|
|
853 BOND CB CG 1
|
|
|
854 BOND CG CD1 2
|
|
|
855 BOND CG CD2 1
|
|
|
856 BOND CD2 CE2 2
|
|
|
857 BOND CE2 CZ 1
|
|
|
858 BOND CZ OH 1
|
|
|
859 BOND CZ CE1 2
|
|
|
860 BOND CE1 CD1 1
|
|
|
861 BOND N H 1
|
|
|
862 BOND OH HH 1
|
|
|
863 BOND N HN 1
|
|
|
864 BOND HA CA 1
|
|
|
865 BOND 1HB CB 1
|
|
|
866 BOND 2HB CB 1
|
|
|
867 BOND 1HD CD1 1
|
|
|
868 BOND 2HD CD2 1
|
|
|
869 BOND 1HE CE1 1
|
|
|
870 BOND 2HE CE2 1
|
|
|
871 BOND HZ CZ 1
|
|
|
872 END
|
|
|
873
|
|
|
874 RES VAL
|
|
|
875 ATOM CA C3 3
|
|
|
876 ATOM N Nam 2
|
|
|
877 ATOM CB C3 3
|
|
|
878 ATOM C Cac 2
|
|
|
879 ATOM O O2 2
|
|
|
880 ATOM CG2 C3 3
|
|
|
881 ATOM CG1 C3 3
|
|
|
882 BOND CA N 1
|
|
|
883 BOND CA CB 1
|
|
|
884 BOND CA C 1
|
|
|
885 BOND C O 2
|
|
|
886 BOND CB CG2 1
|
|
|
887 BOND CB CG1 1
|
|
|
888 BOND N H 1
|
|
|
889 BOND N HN 1
|
|
|
890 BOND HA CA 1
|
|
|
891 BOND HB CB 1
|
|
|
892 BOND 1HG1 CG1 1
|
|
|
893 BOND 2HG1 CG1 1
|
|
|
894 BOND 3HG1 CG1 1
|
|
|
895 BOND 1HG2 CG2 1
|
|
|
896 BOND 2HG2 CG2 1
|
|
|
897 BOND 3HG2 CG2 1
|
|
|
898 END
|
|
|
899
|
|
|
900 RES TIP
|
|
|
901 ATOM OH2 O3 3
|
|
|
902 BOND OH2 H1 1
|
|
|
903 BOND OH2 H2 1
|
|
|
904 END
|
|
|
905
|
|
|
906 RES HOH
|
|
|
907 ATOM O O3 3
|
|
|
908 ATOM 1H
|
|
|
909 ATOM 2H
|
|
|
910 BOND O 1H 1
|
|
|
911 BOND O 2H 1
|
|
|
912 END
|
|
|
913
|
|
|
914 RES WAT
|
|
|
915 ATOM O O3 3
|
|
|
916 ATOM H1
|
|
|
917 ATOM H2
|
|
|
918 BOND O H1 1
|
|
|
919 BOND O H2 1
|
|
|
920 END
|
|
|
921
|
|
|
922 RES INH
|
|
|
923 ATOM P
|
|
|
924 ATOM O1P
|
|
|
925 ATOM O2P
|
|
|
926 ATOM O3P
|
|
|
927 ATOM O5
|
|
|
928 ATOM C5
|
|
|
929 ATOM C4
|
|
|
930 ATOM O4
|
|
|
931 ATOM C3
|
|
|
932 ATOM C1
|
|
|
933 ATOM O3
|
|
|
934 ATOM C2
|
|
|
935 ATOM O2
|
|
|
936 ATOM N9
|
|
|
937 ATOM C8
|
|
|
938 ATOM N7
|
|
|
939 ATOM C6
|
|
|
940 ATOM O6
|
|
|
941 ATOM N1
|
|
|
942 ATOM N3
|
|
|
943 BOND P O1P 2
|
|
|
944 BOND P O2P 1
|
|
|
945 BOND P O3P 1
|
|
|
946 BOND P O5 1
|
|
|
947 BOND O5 C5 1
|
|
|
948 BOND C5 C4 1
|
|
|
949 BOND C4 O4 1
|
|
|
950 BOND C4 C3 1
|
|
|
951 BOND O4 C1 1
|
|
|
952 BOND C3 O3 1
|
|
|
953 BOND C3 C2 1
|
|
|
954 BOND O3 H1 1
|
|
|
955 BOND C2 O2 1
|
|
|
956 BOND C2 C1 1
|
|
|
957 BOND O2 H2 1
|
|
|
958 BOND C1 N9 1
|
|
|
959 BOND N9 C8 1
|
|
|
960 BOND N9 C4 1
|
|
|
961 BOND C8 N7 2
|
|
|
962 BOND N7 C5 1
|
|
|
963 BOND C5 C6 1
|
|
|
964 BOND C6 O6 2
|
|
|
965 BOND C6 N1 1
|
|
|
966 BOND N1 C2 1
|
|
|
967 BOND N1 H3 1
|
|
|
968 BOND C2 N3 2
|
|
|
969 BOND N3 C4 1
|
|
|
970 END
|
|
|
971
|
|
|
972 RES UMP
|
|
|
973 ATOM N1
|
|
|
974 ATOM C2
|
|
|
975 ATOM C6
|
|
|
976 ATOM C1
|
|
|
977 ATOM N3
|
|
|
978 ATOM O2
|
|
|
979 ATOM C4
|
|
|
980 ATOM C5
|
|
|
981 ATOM O4
|
|
|
982 ATOM C3
|
|
|
983 ATOM O3
|
|
|
984 ATOM O5
|
|
|
985 ATOM P
|
|
|
986 ATOM O1P
|
|
|
987 ATOM O2P
|
|
|
988 ATOM O3P
|
|
|
989 BOND N1 C2 1
|
|
|
990 BOND N1 C6 1
|
|
|
991 BOND N1 C1 1
|
|
|
992 BOND C2 N3 1
|
|
|
993 BOND C2 O2 1
|
|
|
994 BOND C2 H5 1
|
|
|
995 BOND N3 C4 1
|
|
|
996 BOND N3 H1 1
|
|
|
997 BOND C4 C5 1
|
|
|
998 BOND C4 O4 1
|
|
|
999 BOND C4 H6 1
|
|
|
1000 BOND C5 C6 1
|
|
|
1001 BOND C5 H7 1
|
|
|
1002 BOND C5 H8 1
|
|
|
1003 BOND C6 H9 1
|
|
|
1004 BOND C6 H10 1
|
|
|
1005 BOND O2 H2 1
|
|
|
1006 BOND O4 H3 1
|
|
|
1007 BOND C1 C2 1
|
|
|
1008 BOND C1 O4 1
|
|
|
1009 BOND C1 H11 1
|
|
|
1010 BOND C2 C3 1
|
|
|
1011 BOND C2 H12 1
|
|
|
1012 BOND C2 H13 1
|
|
|
1013 BOND C3 C4 1
|
|
|
1014 BOND C3 O3 1
|
|
|
1015 BOND C3 H14 1
|
|
|
1016 BOND C4 H15 1
|
|
|
1017 BOND O3 H4 1
|
|
|
1018 BOND C5 O5 1
|
|
|
1019 BOND C5 H16 1
|
|
|
1020 BOND C5 H17 1
|
|
|
1021 BOND O5 P 1
|
|
|
1022 BOND P O1P 2
|
|
|
1023 BOND P O2P 2
|
|
|
1024 BOND P O3P 2
|
|
|
1025 END
|
|
|
1026
|
|
|
1027 RES HED
|
|
|
1028 ATOM C1
|
|
|
1029 ATOM O1
|
|
|
1030 ATOM C2
|
|
|
1031 ATOM S3
|
|
|
1032 ATOM S4
|
|
|
1033 ATOM C5
|
|
|
1034 ATOM C6
|
|
|
1035 ATOM O6
|
|
|
1036 BOND C1 O1 2
|
|
|
1037 BOND C1 C2 1
|
|
|
1038 BOND C2 S3 1
|
|
|
1039 BOND S3 S4 1
|
|
|
1040 BOND S4 C5 1
|
|
|
1041 BOND C5 C6 1
|
|
|
1042 BOND C6 O6 2
|
|
|
1043 END
|
|
|
1044
|
|
|
1045 RES HEM
|
|
|
1046 ATOM FE
|
|
|
1047 ATOM NA
|
|
|
1048 ATOM NB
|
|
|
1049 ATOM NC
|
|
|
1050 ATOM ND
|
|
|
1051 ATOM CHA
|
|
|
1052 ATOM C1A
|
|
|
1053 ATOM C4D
|
|
|
1054 ATOM CHB
|
|
|
1055 ATOM C4A
|
|
|
1056 ATOM C1B
|
|
|
1057 ATOM CHC
|
|
|
1058 ATOM C4B
|
|
|
1059 ATOM C1C
|
|
|
1060 ATOM CHD
|
|
|
1061 ATOM C4C
|
|
|
1062 ATOM C1D
|
|
|
1063 ATOM C2A
|
|
|
1064 ATOM C3A
|
|
|
1065 ATOM CAA
|
|
|
1066 ATOM CMA
|
|
|
1067 ATOM CBA
|
|
|
1068 ATOM CGA
|
|
|
1069 ATOM O1A
|
|
|
1070 ATOM O2A
|
|
|
1071 ATOM C2B
|
|
|
1072 ATOM C3B
|
|
|
1073 ATOM CMB
|
|
|
1074 ATOM CAB
|
|
|
1075 ATOM CBB
|
|
|
1076 ATOM C2C
|
|
|
1077 ATOM C3C
|
|
|
1078 ATOM CMC
|
|
|
1079 ATOM CAC C3 3
|
|
|
1080 ATOM CBC
|
|
|
1081 ATOM C2D
|
|
|
1082 ATOM C3D
|
|
|
1083 ATOM CMD
|
|
|
1084 ATOM CAD
|
|
|
1085 ATOM CBD
|
|
|
1086 ATOM CGD
|
|
|
1087 ATOM O1D
|
|
|
1088 ATOM O2D
|
|
|
1089 BOND FE NA 1
|
|
|
1090 BOND FE NB 1
|
|
|
1091 BOND FE NC 1
|
|
|
1092 BOND FE ND 1
|
|
|
1093 BOND CHA C1A 1
|
|
|
1094 BOND CHA C4D 1
|
|
|
1095 BOND CHB C4A 1
|
|
|
1096 BOND CHB C1B 1
|
|
|
1097 BOND CHC C4B 1
|
|
|
1098 BOND CHC C1C 1
|
|
|
1099 BOND CHD C4C 1
|
|
|
1100 BOND CHD C1D 1
|
|
|
1101 BOND NA C1A 1
|
|
|
1102 BOND NA C4A 1
|
|
|
1103 BOND C1A C2A 1
|
|
|
1104 BOND C2A C3A 1
|
|
|
1105 BOND C2A CAA 1
|
|
|
1106 BOND C3A C4A 1
|
|
|
1107 BOND C3A CMA 1
|
|
|
1108 BOND CAA CBA 1
|
|
|
1109 BOND CBA CGA 1
|
|
|
1110 BOND CGA O1A 2
|
|
|
1111 BOND CGA O2A 1
|
|
|
1112 BOND NB C1B 1
|
|
|
1113 BOND NB C4B 1
|
|
|
1114 BOND C1B C2B 1
|
|
|
1115 BOND C2B C3B 1
|
|
|
1116 BOND C2B CMB 1
|
|
|
1117 BOND C3B C4B 1
|
|
|
1118 BOND C3B CAB 1
|
|
|
1119 BOND CAB CBB 1
|
|
|
1120 BOND NC C1C 1
|
|
|
1121 BOND NC C4C 1
|
|
|
1122 BOND C1C C2C 1
|
|
|
1123 BOND C2C C3C 1
|
|
|
1124 BOND C2C CMC 1
|
|
|
1125 BOND C3C C4C 1
|
|
|
1126 BOND C3C CAC 1
|
|
|
1127 BOND CAC CBC 1
|
|
|
1128 BOND ND C1D 1
|
|
|
1129 BOND ND C4D 1
|
|
|
1130 BOND C1D C2D 1
|
|
|
1131 BOND C2D C3D 1
|
|
|
1132 BOND C2D CMD 1
|
|
|
1133 BOND C3D C4D 1
|
|
|
1134 BOND C3D CAD 1
|
|
|
1135 BOND CAD CBD 1
|
|
|
1136 BOND CBD CGD 1
|
|
|
1137 BOND CGD O1D 2
|
|
|
1138 BOND CGD O2D 1
|
|
|
1139 END
|
