USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 215 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A1114 TYR OH : rot 180:sc= 0.373 USER MOD Set 1.2: A1142 ASN : amide:sc= 0.381 X(o=0.75,f=0.83) USER MOD Single : A1112 THR OG1 : rot 180:sc= -0.312 USER MOD Single : A1113 GLN : amide:sc= -2.6 K(o=-2.6,f=-9.1!) USER MOD Single : A1115 THR OG1 : rot -63:sc= 0.43 USER MOD Single : A1118 ASN : amide:sc= -0.161 X(o=-0.16,f=-0.44) USER MOD Single : A1119 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A1120 GLN : amide:sc= 0.428 K(o=0.43,f=-5.5!) USER MOD Single : A1123 SER OG : rot 180:sc= 0.431 USER MOD Single : A1124 LYS NZ :NH3+ 156:sc= 1.24 (180deg=0.593) USER MOD Single : A1125 ASN : amide:sc= 0 X(o=0,f=0.031) USER MOD Single : A1128 CYS SG : rot -52:sc= -0.232 USER MOD Single : A1130 THR OG1 : rot 6:sc= 1.03 USER MOD Single : A1132 ASN : amide:sc= 0.495 K(o=0.5,f=-4.3!) USER MOD Single : A1138 SER OG : rot -84:sc= -0.58! USER MOD Single : A1141 LYS NZ :NH3+ 168:sc= -0.0102 (180deg=-0.162) USER MOD ----------------------------------------------------------------- ATOM 80 N CYS A1109 13.278 1.854 0.587 1.00 0.72 N ATOM 81 CA CYS A1109 13.070 1.641 -0.844 1.00 0.49 C ATOM 82 C CYS A1109 13.419 2.898 -1.647 1.00 0.46 C ATOM 83 O CYS A1109 14.117 3.790 -1.154 1.00 0.62 O ATOM 84 CB CYS A1109 11.628 1.203 -1.108 1.00 0.33 C ATOM 85 SG CYS A1109 11.170 -0.373 -0.309 1.00 0.47 S ATOM 0 HA CYS A1109 13.739 0.846 -1.174 1.00 0.49 H new ATOM 0 HB2 CYS A1109 10.953 1.984 -0.760 1.00 0.33 H new ATOM 0 HB3 CYS A1109 11.479 1.109 -2.184 1.00 0.33 H new ATOM 90 N LEU A1110 12.968 2.943 -2.890 1.00 0.34 N ATOM 91 CA LEU A1110 13.220 4.077 -3.773 1.00 0.32 C ATOM 92 C LEU A1110 12.381 5.283 -3.354 1.00 0.29 C ATOM 93 O LEU A1110 11.464 5.149 -2.543 1.00 0.30 O ATOM 94 CB LEU A1110 12.856 3.676 -5.198 1.00 0.28 C ATOM 95 CG LEU A1110 13.638 4.345 -6.322 1.00 0.38 C ATOM 96 CD1 LEU A1110 15.113 3.989 -6.236 1.00 0.52 C ATOM 97 CD2 LEU A1110 13.062 3.924 -7.665 1.00 0.39 C ATOM 0 H LEU A1110 12.418 2.198 -3.317 1.00 0.34 H new ATOM 0 HA LEU A1110 14.273 4.352 -3.712 1.00 0.32 H new ATOM 0 HB2 LEU A1110 12.984 2.598 -5.290 1.00 0.28 H new ATOM 0 HB3 LEU A1110 11.797 3.885 -5.350 1.00 0.28 H new ATOM 0 HG LEU A1110 13.548 5.427 -6.221 1.00 0.38 H new ATOM 0 HD11 LEU A1110 15.653 4.477 -7.048 1.00 0.52 H new ATOM 0 HD12 LEU A1110 15.513 4.326 -5.280 1.00 0.52 H new ATOM 0 HD13 LEU A1110 15.232 2.909 -6.319 1.00 0.52 H new ATOM 0 HD21 LEU A1110 13.622 4.403 -8.468 1.00 0.39 H new ATOM 0 HD22 LEU A1110 13.134 2.841 -7.769 1.00 0.39 H new ATOM 0 HD23 LEU A1110 12.016 4.225 -7.723 1.00 0.39 H new ATOM 109 N ASP A1111 12.682 6.449 -3.913 1.00 0.35 N ATOM 110 CA ASP A1111 11.872 7.639 -3.662 1.00 0.38 C ATOM 111 C ASP A1111 10.472 7.444 -4.228 1.00 0.32 C ATOM 112 O ASP A1111 9.471 7.792 -3.600 1.00 0.42 O ATOM 113 CB ASP A1111 12.514 8.881 -4.289 1.00 0.51 C ATOM 114 CG ASP A1111 11.683 10.133 -4.073 1.00 1.37 C ATOM 115 OD1 ASP A1111 11.861 10.803 -3.028 1.00 1.53 O ATOM 116 OD2 ASP A1111 10.848 10.459 -4.943 1.00 2.32 O ATOM 0 H ASP A1111 13.474 6.598 -4.538 1.00 0.35 H new ATOM 0 HA ASP A1111 11.811 7.788 -2.584 1.00 0.38 H new ATOM 0 HB2 ASP A1111 13.506 9.029 -3.862 1.00 0.51 H new ATOM 0 HB3 ASP A1111 12.648 8.717 -5.358 1.00 0.51 H new ATOM 121 N THR A1112 10.413 6.864 -5.416 1.00 0.28 N ATOM 122 CA THR A1112 9.151 6.610 -6.087 1.00 0.31 C ATOM 123 C THR A1112 8.589 5.239 -5.725 1.00 0.24 C ATOM 124 O THR A1112 7.520 4.848 -6.198 1.00 0.30 O ATOM 125 CB THR A1112 9.321 6.711 -7.612 1.00 0.42 C ATOM 126 OG1 THR A1112 10.541 6.066 -8.007 1.00 0.45 O ATOM 127 CG2 THR A1112 9.340 8.161 -8.060 1.00 0.52 C ATOM 0 H THR A1112 11.234 6.558 -5.939 1.00 0.28 H new ATOM 0 HA THR A1112 8.446 7.369 -5.750 1.00 0.31 H new ATOM 0 HB THR A1112 8.474 6.215 -8.087 1.00 0.42 H new ATOM 0 HG1 THR A1112 10.645 6.131 -8.979 1.00 0.45 H new ATOM 0 HG21 THR A1112 9.461 8.206 -9.142 1.00 0.52 H new ATOM 0 HG22 THR A1112 8.402 8.641 -7.780 1.00 0.52 H new ATOM 0 HG23 THR A1112 10.170 8.679 -7.580 1.00 0.52 H new ATOM 135 N GLN A1113 9.308 4.505 -4.886 1.00 0.18 N ATOM 136 CA GLN A1113 8.850 3.203 -4.455 1.00 0.17 C ATOM 137 C GLN A1113 8.169 3.267 -3.109 1.00 0.17 C ATOM 138 O GLN A1113 8.449 4.133 -2.284 1.00 0.23 O ATOM 139 CB GLN A1113 10.000 2.211 -4.391 1.00 0.17 C ATOM 140 CG GLN A1113 10.400 1.673 -5.748 1.00 0.23 C ATOM 141 CD GLN A1113 11.440 0.578 -5.655 1.00 0.35 C ATOM 142 OE1 GLN A1113 12.254 0.553 -4.728 1.00 1.02 O ATOM 143 NE2 GLN A1113 11.429 -0.330 -6.616 1.00 0.67 N ATOM 0 H GLN A1113 10.205 4.792 -4.495 1.00 0.18 H new ATOM 0 HA GLN A1113 8.125 2.865 -5.195 1.00 0.17 H new ATOM 0 HB2 GLN A1113 10.862 2.693 -3.930 1.00 0.17 H new ATOM 0 HB3 GLN A1113 9.718 1.379 -3.746 1.00 0.17 H new ATOM 0 HG2 GLN A1113 9.516 1.288 -6.257 1.00 0.23 H new ATOM 0 HG3 GLN A1113 10.789 2.488 -6.358 1.00 0.23 H new ATOM 0 HE21 GLN A1113 10.738 -0.272 -7.364 1.00 0.67 H new ATOM 0 HE22 GLN A1113 12.111 -1.088 -6.609 1.00 0.67 H new ATOM 152 N TYR A1114 7.277 2.326 -2.908 1.00 0.15 N ATOM 153 CA TYR A1114 6.562 2.180 -1.659 1.00 0.16 C ATOM 154 C TYR A1114 7.162 1.028 -0.883 1.00 0.15 C ATOM 155 O TYR A1114 7.655 0.064 -1.471 1.00 0.15 O ATOM 156 CB TYR A1114 5.085 1.911 -1.933 1.00 0.18 C ATOM 157 CG TYR A1114 4.229 1.703 -0.702 1.00 0.22 C ATOM 158 CD1 TYR A1114 3.937 2.753 0.161 1.00 0.33 C ATOM 159 CD2 TYR A1114 3.698 0.451 -0.416 1.00 0.21 C ATOM 160 CE1 TYR A1114 3.140 2.558 1.274 1.00 0.39 C ATOM 161 CE2 TYR A1114 2.904 0.249 0.695 1.00 0.26 C ATOM 162 CZ TYR A1114 2.629 1.303 1.537 1.00 0.34 C ATOM 163 OH TYR A1114 1.828 1.107 2.639 1.00 0.41 O ATOM 0 H TYR A1114 7.024 1.633 -3.612 1.00 0.15 H new ATOM 0 HA TYR A1114 6.646 3.098 -1.077 1.00 0.16 H new ATOM 0 HB2 TYR A1114 4.679 2.748 -2.501 1.00 0.18 H new ATOM 0 HB3 TYR A1114 5.004 1.027 -2.566 1.00 0.18 H new ATOM 0 HD1 TYR A1114 4.338 3.735 -0.041 1.00 0.33 H new ATOM 0 HD2 TYR A1114 3.910 -0.378 -1.074 1.00 0.21 H new ATOM 0 HE1 TYR A1114 2.918 3.383 1.934 1.00 0.39 H new ATOM 0 HE2 TYR A1114 2.501 -0.731 0.903 1.00 0.26 H new ATOM 0 HH TYR A1114 1.551 0.168 2.679 1.00 0.41 H new ATOM 173 N THR A1115 7.120 1.131 0.423 1.00 0.18 N ATOM 174 CA THR A1115 7.656 0.095 1.277 1.00 0.20 C ATOM 175 C THR A1115 6.516 -0.672 1.924 1.00 0.23 C ATOM 176 O THR A1115 5.872 -0.187 2.855 1.00 0.31 O ATOM 177 CB THR A1115 8.575 0.668 2.367 1.00 0.26 C ATOM 178 OG1 THR A1115 9.434 1.667 1.802 1.00 0.30 O ATOM 179 CG2 THR A1115 9.421 -0.436 2.985 1.00 0.27 C ATOM 0 H THR A1115 6.718 1.925 0.921 1.00 0.18 H new ATOM 0 HA THR A1115 8.253 -0.572 0.655 1.00 0.20 H new ATOM 0 HB THR A1115 7.955 1.115 3.144 1.00 0.26 H new ATOM 0 HG1 THR A1115 10.021 1.254 1.134 1.00 0.30 H new ATOM 0 HG21 THR A1115 10.066 -0.012 3.755 1.00 0.27 H new ATOM 0 HG22 THR A1115 8.769 -1.188 3.431 1.00 0.27 H new ATOM 0 HG23 THR A1115 10.035 -0.900 2.213 1.00 0.27 H new ATOM 187 N CYS A1116 6.256 -1.856 1.402 1.00 0.26 N ATOM 188 CA CYS A1116 5.169 -2.687 1.890 1.00 0.34 C ATOM 189 C CYS A1116 5.428 -3.145 3.320 1.00 0.40 C ATOM 190 O CYS A1116 6.534 -2.980 3.842 1.00 0.37 O ATOM 191 CB CYS A1116 5.007 -3.900 0.982 1.00 0.45 C ATOM 192 SG CYS A1116 4.906 -3.490 -0.786 1.00 0.65 S ATOM 0 H CYS A1116 6.787 -2.267 0.634 1.00 0.26 H new ATOM 0 HA CYS A1116 4.253 -2.096 1.882 1.00 0.34 H new ATOM 0 HB2 CYS A1116 5.848 -4.575 1.141 1.00 0.45 H new ATOM 0 HB3 CYS A1116 4.106 -4.440 1.272 1.00 0.45 H new ATOM 197 N ASP A1117 4.422 -3.735 3.949 1.00 0.56 N ATOM 198 CA ASP A1117 4.580 -4.254 5.304 1.00 0.69 C ATOM 199 C ASP A1117 5.578 -5.407 5.299 1.00 0.65 C ATOM 200 O ASP A1117 6.320 -5.616 6.260 1.00 0.71 O ATOM 201 CB ASP A1117 3.233 -4.719 5.859 1.00 0.93 C ATOM 202 CG ASP A1117 3.328 -5.193 7.293 1.00 1.83 C ATOM 203 OD1 ASP A1117 3.372 -4.342 8.202 1.00 2.62 O ATOM 204 OD2 ASP A1117 3.347 -6.419 7.521 1.00 2.09 O ATOM 0 H ASP A1117 3.493 -3.867 3.548 1.00 0.56 H new ATOM 0 HA ASP A1117 4.958 -3.458 5.946 1.00 0.69 H new ATOM 0 HB2 ASP A1117 2.516 -3.900 5.797 1.00 0.93 H new ATOM 0 HB3 ASP A1117 2.847 -5.527 5.238 1.00 0.93 H new ATOM 209 N ASN A1118 5.612 -6.123 4.180 1.00 0.69 N ATOM 210 CA ASN A1118 6.549 -7.227 3.983 1.00 0.75 C ATOM 211 C ASN A1118 7.925 -6.695 3.560 1.00 0.59 C ATOM 212 O ASN A1118 8.815 -7.455 3.189 1.00 0.65 O ATOM 213 CB ASN A1118 5.986 -8.192 2.937 1.00 0.98 C ATOM 214 CG ASN A1118 6.735 -9.513 2.861 1.00 1.77 C ATOM 215 OD1 ASN A1118 7.641 -9.686 2.043 1.00 2.75 O ATOM 216 ND2 ASN A1118 6.360 -10.455 3.710 1.00 2.02 N ATOM 0 H ASN A1118 4.994 -5.957 3.386 1.00 0.69 H new ATOM 0 HA ASN A1118 6.677 -7.765 4.923 1.00 0.75 H new ATOM 0 HB2 ASN A1118 4.939 -8.390 3.165 1.00 0.98 H new ATOM 0 HB3 ASN A1118 6.014 -7.711 1.959 1.00 0.98 H new ATOM 0 HD21 ASN A1118 6.825 -11.363 3.703 1.00 2.02 H new ATOM 0 HD22 ASN A1118 5.606 -10.274 4.372 1.00 2.02 H new ATOM 223 N HIS A1119 8.081 -5.369 3.627 1.00 0.46 N ATOM 224 CA HIS A1119 9.338 -4.686 3.288 1.00 0.41 C ATOM 225 C HIS A1119 9.643 -4.774 1.798 1.00 0.44 C ATOM 226 O HIS A1119 10.784 -4.588 1.374 1.00 0.79 O ATOM 227 CB HIS A1119 10.515 -5.238 4.102 1.00 0.51 C ATOM 228 CG HIS A1119 10.399 -4.984 5.572 1.00 0.63 C ATOM 229 ND1 HIS A1119 10.147 -5.978 6.492 1.00 0.94 N ATOM 230 CD2 HIS A1119 10.499 -3.836 6.280 1.00 0.78 C ATOM 231 CE1 HIS A1119 10.094 -5.451 7.700 1.00 1.05 C ATOM 232 NE2 HIS A1119 10.305 -4.155 7.599 1.00 0.93 N ATOM 0 H HIS A1119 7.337 -4.735 3.919 1.00 0.46 H new ATOM 0 HA HIS A1119 9.204 -3.636 3.546 1.00 0.41 H new ATOM 0 HB2 HIS A1119 10.591 -6.312 3.932 1.00 0.51 H new ATOM 0 HB3 HIS A1119 11.440 -4.791 3.737 1.00 0.51 H new ATOM 0 HD2 HIS A1119 10.695 -2.852 5.881 1.00 0.78 H new ATOM 0 HE1 HIS A1119 9.909 -5.991 8.617 1.00 1.05 H new ATOM 0 HE2 HIS A1119 10.321 -3.495 8.377 1.00 0.93 H new ATOM 241 N GLN A1120 8.617 -5.045 1.007 1.00 0.40 N ATOM 242 CA GLN A1120 8.762 -5.109 -0.437 1.00 0.38 C ATOM 243 C GLN A1120 8.792 -3.701 -1.025 1.00 0.29 C ATOM 244 O GLN A1120 8.136 -2.794 -0.507 1.00 0.39 O ATOM 245 CB GLN A1120 7.613 -5.919 -1.047 1.00 0.49 C ATOM 246 CG GLN A1120 7.724 -6.102 -2.553 1.00 0.50 C ATOM 247 CD GLN A1120 9.026 -6.765 -2.958 1.00 1.05 C ATOM 248 OE1 GLN A1120 10.020 -6.092 -3.232 1.00 1.91 O ATOM 249 NE2 GLN A1120 9.029 -8.085 -2.994 1.00 1.51 N ATOM 0 H GLN A1120 7.671 -5.225 1.343 1.00 0.40 H new ATOM 0 HA GLN A1120 9.703 -5.605 -0.676 1.00 0.38 H new ATOM 0 HB2 GLN A1120 7.580 -6.900 -0.572 1.00 0.49 H new ATOM 0 HB3 GLN A1120 6.670 -5.423 -0.819 1.00 0.49 H new ATOM 0 HG2 GLN A1120 6.887 -6.704 -2.906 1.00 0.50 H new ATOM 0 HG3 GLN A1120 7.646 -5.131 -3.041 1.00 0.50 H new ATOM 0 HE21 GLN A1120 8.183 -8.604 -2.759 1.00 1.51 H new ATOM 0 HE22 GLN A1120 9.878 -8.586 -3.257 1.00 1.51 H new ATOM 258 N CYS A1121 9.556 -3.525 -2.091 1.00 0.21 N ATOM 259 CA CYS A1121 9.675 -2.232 -2.745 1.00 0.21 C ATOM 260 C CYS A1121 8.944 -2.240 -4.082 1.00 0.20 C ATOM 261 O CYS A1121 9.457 -2.748 -5.082 1.00 0.34 O ATOM 262 CB CYS A1121 11.150 -1.879 -2.953 1.00 0.34 C ATOM 263 SG CYS A1121 12.122 -1.785 -1.413 1.00 0.42 S ATOM 0 H CYS A1121 10.106 -4.267 -2.524 1.00 0.21 H new ATOM 0 HA CYS A1121 9.218 -1.477 -2.105 1.00 0.21 H new ATOM 0 HB2 CYS A1121 11.601 -2.624 -3.609 1.00 0.34 H new ATOM 0 HB3 CYS A1121 11.213 -0.920 -3.468 1.00 0.34 H new ATOM 268 N ILE A1122 7.740 -1.689 -4.095 1.00 0.15 N ATOM 269 CA ILE A1122 6.948 -1.610 -5.314 1.00 0.14 C ATOM 270 C ILE A1122 6.787 -0.162 -5.745 1.00 0.14 C ATOM 271 O ILE A1122 7.208 0.746 -5.039 1.00 0.18 O ATOM 272 CB ILE A1122 5.550 -2.225 -5.134 1.00 0.14 C ATOM 273 CG1 ILE A1122 4.756 -1.442 -4.091 1.00 0.13 C ATOM 274 CG2 ILE A1122 5.659 -3.692 -4.741 1.00 0.19 C ATOM 275 CD1 ILE A1122 3.302 -1.841 -4.025 1.00 0.17 C ATOM 0 H ILE A1122 7.288 -1.289 -3.273 1.00 0.15 H new ATOM 0 HA ILE A1122 7.483 -2.177 -6.076 1.00 0.14 H new ATOM 0 HB ILE A1122 5.019 -2.166 -6.084 1.00 0.14 H new ATOM 0 HG12 ILE A1122 5.211 -1.590 -3.112 1.00 0.13 H new ATOM 0 HG13 ILE A1122 4.824 -0.378 -4.316 1.00 0.13 H new ATOM 0 HG21 ILE A1122 4.660 -4.111 -4.618 1.00 0.19 H new ATOM 0 HG22 ILE A1122 6.188 -4.239 -5.521 1.00 0.19 H new ATOM 0 HG23 ILE A1122 6.207 -3.778 -3.802 1.00 0.19 H new ATOM 0 HD11 ILE A1122 2.796 -1.247 -3.264 1.00 0.17 H new ATOM 0 HD12 ILE A1122 2.833 -1.667 -4.993 1.00 0.17 H new ATOM 0 HD13 ILE A1122 3.226 -2.898 -3.770 1.00 0.17 H new ATOM 287 N SER A1123 6.182 0.057 -6.898 1.00 0.16 N ATOM 288 CA SER A1123 5.877 1.405 -7.347 1.00 0.17 C ATOM 289 C SER A1123 4.748 1.997 -6.517 1.00 0.15 C ATOM 290 O SER A1123 3.788 1.306 -6.168 1.00 0.17 O ATOM 291 CB SER A1123 5.473 1.400 -8.822 1.00 0.24 C ATOM 292 OG SER A1123 4.959 2.666 -9.211 1.00 0.33 O ATOM 0 H SER A1123 5.892 -0.680 -7.541 1.00 0.16 H new ATOM 0 HA SER A1123 6.772 2.014 -7.223 1.00 0.17 H new ATOM 0 HB2 SER A1123 6.336 1.148 -9.439 1.00 0.24 H new ATOM 0 HB3 SER A1123 4.722 0.629 -8.995 1.00 0.24 H new ATOM 0 HG SER A1123 4.709 2.640 -10.158 1.00 0.33 H new ATOM 298 N LYS A1124 4.858 3.286 -6.215 1.00 0.17 N ATOM 299 CA LYS A1124 3.810 3.993 -5.492 1.00 0.19 C ATOM 300 C LYS A1124 2.549 4.116 -6.342 1.00 0.22 C ATOM 301 O LYS A1124 1.481 4.445 -5.831 1.00 0.25 O ATOM 302 CB LYS A1124 4.287 5.380 -5.058 1.00 0.23 C ATOM 303 CG LYS A1124 5.279 5.348 -3.910 1.00 0.25 C ATOM 304 CD LYS A1124 5.763 6.742 -3.549 1.00 0.25 C ATOM 305 CE LYS A1124 6.672 6.708 -2.332 1.00 0.30 C ATOM 306 NZ LYS A1124 7.239 8.047 -2.022 1.00 1.24 N ATOM 0 H LYS A1124 5.663 3.862 -6.460 1.00 0.17 H new ATOM 0 HA LYS A1124 3.573 3.412 -4.601 1.00 0.19 H new ATOM 0 HB2 LYS A1124 4.746 5.881 -5.910 1.00 0.23 H new ATOM 0 HB3 LYS A1124 3.423 5.977 -4.765 1.00 0.23 H new ATOM 0 HG2 LYS A1124 4.813 4.887 -3.039 1.00 0.25 H new ATOM 0 HG3 LYS A1124 6.131 4.726 -4.182 1.00 0.25 H new ATOM 0 HD2 LYS A1124 6.298 7.175 -4.394 1.00 0.25 H new ATOM 0 HD3 LYS A1124 4.907 7.387 -3.350 1.00 0.25 H new ATOM 0 HE2 LYS A1124 6.112 6.344 -1.471 1.00 0.30 H new ATOM 0 HE3 LYS A1124 7.484 6.002 -2.506 1.00 0.30 H new ATOM 0 HZ1 LYS A1124 7.499 8.089 -1.016 1.00 1.24 H new ATOM 0 HZ2 LYS A1124 8.085 8.209 -2.605 1.00 1.24 H new ATOM 0 HZ3 LYS A1124 6.531 8.780 -2.228 1.00 1.24 H new ATOM 320 N ASN A1125 2.672 3.844 -7.639 1.00 0.24 N ATOM 321 CA ASN A1125 1.519 3.891 -8.535 1.00 0.28 C ATOM 322 C ASN A1125 0.734 2.586 -8.469 1.00 0.26 C ATOM 323 O ASN A1125 -0.366 2.483 -9.004 1.00 0.32 O ATOM 324 CB ASN A1125 1.956 4.161 -9.976 1.00 0.36 C ATOM 325 CG ASN A1125 2.617 5.516 -10.143 1.00 1.03 C ATOM 326 OD1 ASN A1125 3.831 5.649 -9.983 1.00 1.75 O ATOM 327 ND2 ASN A1125 1.828 6.528 -10.468 1.00 1.69 N ATOM 0 H ASN A1125 3.551 3.591 -8.090 1.00 0.24 H new ATOM 0 HA ASN A1125 0.876 4.708 -8.207 1.00 0.28 H new ATOM 0 HB2 ASN A1125 2.649 3.382 -10.293 1.00 0.36 H new ATOM 0 HB3 ASN A1125 1.087 4.102 -10.632 1.00 0.36 H new ATOM 0 HD21 ASN A1125 2.221 7.461 -10.595 1.00 1.69 H new ATOM 0 HD22 ASN A1125 0.827 6.375 -10.591 1.00 1.69 H new ATOM 334 N TRP A1126 1.310 1.590 -7.808 1.00 0.22 N ATOM 335 CA TRP A1126 0.663 0.292 -7.669 1.00 0.22 C ATOM 336 C TRP A1126 -0.125 0.227 -6.370 1.00 0.20 C ATOM 337 O TRP A1126 -0.937 -0.670 -6.166 1.00 0.26 O ATOM 338 CB TRP A1126 1.699 -0.833 -7.677 1.00 0.25 C ATOM 339 CG TRP A1126 2.490 -0.955 -8.947 1.00 0.31 C ATOM 340 CD1 TRP A1126 2.310 -0.259 -10.110 1.00 0.37 C ATOM 341 CD2 TRP A1126 3.590 -1.842 -9.178 1.00 0.38 C ATOM 342 NE1 TRP A1126 3.243 -0.651 -11.039 1.00 0.45 N ATOM 343 CE2 TRP A1126 4.036 -1.623 -10.492 1.00 0.45 C ATOM 344 CE3 TRP A1126 4.243 -2.796 -8.397 1.00 0.44 C ATOM 345 CZ2 TRP A1126 5.105 -2.326 -11.043 1.00 0.54 C ATOM 346 CZ3 TRP A1126 5.302 -3.494 -8.942 1.00 0.55 C ATOM 347 CH2 TRP A1126 5.725 -3.255 -10.254 1.00 0.58 C ATOM 0 H TRP A1126 2.224 1.656 -7.360 1.00 0.22 H new ATOM 0 HA TRP A1126 -0.014 0.166 -8.514 1.00 0.22 H new ATOM 0 HB2 TRP A1126 2.390 -0.676 -6.849 1.00 0.25 H new ATOM 0 HB3 TRP A1126 1.189 -1.778 -7.492 1.00 0.25 H new ATOM 0 HD1 TRP A1126 1.547 0.488 -10.274 1.00 0.37 H new ATOM 0 HE1 TRP A1126 3.331 -0.278 -11.984 1.00 0.45 H new ATOM 0 HE3 TRP A1126 3.925 -2.985 -7.382 1.00 0.44 H new ATOM 0 HZ2 TRP A1126 5.432 -2.144 -12.056 1.00 0.54 H new ATOM 0 HZ3 TRP A1126 5.812 -4.236 -8.346 1.00 0.55 H new ATOM 0 HH2 TRP A1126 6.558 -3.816 -10.652 1.00 0.58 H new ATOM 358 N VAL A1127 0.135 1.173 -5.489 1.00 0.19 N ATOM 359 CA VAL A1127 -0.508 1.211 -4.181 1.00 0.18 C ATOM 360 C VAL A1127 -2.004 1.462 -4.314 1.00 0.19 C ATOM 361 O VAL A1127 -2.425 2.488 -4.854 1.00 0.23 O ATOM 362 CB VAL A1127 0.125 2.302 -3.288 1.00 0.21 C ATOM 363 CG1 VAL A1127 -0.548 2.359 -1.925 1.00 0.24 C ATOM 364 CG2 VAL A1127 1.617 2.061 -3.137 1.00 0.24 C ATOM 0 H VAL A1127 0.793 1.935 -5.654 1.00 0.19 H new ATOM 0 HA VAL A1127 -0.356 0.238 -3.713 1.00 0.18 H new ATOM 0 HB VAL A1127 -0.027 3.266 -3.774 1.00 0.21 H new ATOM 0 HG11 VAL A1127 -0.080 3.136 -1.320 1.00 0.24 H new ATOM 0 HG12 VAL A1127 -1.607 2.585 -2.051 1.00 0.24 H new ATOM 0 HG13 VAL A1127 -0.440 1.396 -1.425 1.00 0.24 H new ATOM 0 HG21 VAL A1127 2.049 2.837 -2.506 1.00 0.24 H new ATOM 0 HG22 VAL A1127 1.784 1.086 -2.679 1.00 0.24 H new ATOM 0 HG23 VAL A1127 2.091 2.086 -4.118 1.00 0.24 H new ATOM 374 N CYS A1128 -2.793 0.503 -3.835 1.00 0.19 N ATOM 375 CA CYS A1128 -4.252 0.602 -3.859 1.00 0.26 C ATOM 376 C CYS A1128 -4.761 0.684 -5.297 1.00 0.27 C ATOM 377 O CYS A1128 -5.528 1.578 -5.661 1.00 0.37 O ATOM 378 CB CYS A1128 -4.724 1.810 -3.041 1.00 0.32 C ATOM 379 SG CYS A1128 -6.536 1.937 -2.855 1.00 0.58 S ATOM 0 H CYS A1128 -2.442 -0.361 -3.421 1.00 0.19 H new ATOM 0 HA CYS A1128 -4.666 -0.298 -3.404 1.00 0.26 H new ATOM 0 HB2 CYS A1128 -4.272 1.761 -2.050 1.00 0.32 H new ATOM 0 HB3 CYS A1128 -4.355 2.720 -3.515 1.00 0.32 H new ATOM 0 HG CYS A1128 -7.098 1.869 -4.025 1.00 0.58 H new ATOM 384 N ASP A1129 -4.319 -0.255 -6.115 1.00 0.25 N ATOM 385 CA ASP A1129 -4.755 -0.325 -7.505 1.00 0.30 C ATOM 386 C ASP A1129 -5.633 -1.559 -7.708 1.00 0.37 C ATOM 387 O ASP A1129 -5.730 -2.097 -8.809 1.00 0.41 O ATOM 388 CB ASP A1129 -3.546 -0.349 -8.454 1.00 0.31 C ATOM 389 CG ASP A1129 -2.886 -1.709 -8.551 1.00 0.35 C ATOM 390 OD1 ASP A1129 -2.661 -2.348 -7.505 1.00 0.31 O ATOM 391 OD2 ASP A1129 -2.575 -2.138 -9.678 1.00 0.46 O ATOM 0 H ASP A1129 -3.657 -0.982 -5.843 1.00 0.25 H new ATOM 0 HA ASP A1129 -5.341 0.564 -7.738 1.00 0.30 H new ATOM 0 HB2 ASP A1129 -3.867 -0.037 -9.448 1.00 0.31 H new ATOM 0 HB3 ASP A1129 -2.811 0.380 -8.113 1.00 0.31 H new ATOM 396 N THR A1130 -6.255 -1.989 -6.608 1.00 0.45 N ATOM 397 CA THR A1130 -7.172 -3.139 -6.561 1.00 0.56 C ATOM 398 C THR A1130 -6.494 -4.446 -6.975 1.00 0.61 C ATOM 399 O THR A1130 -7.153 -5.386 -7.421 1.00 0.73 O ATOM 400 CB THR A1130 -8.473 -2.923 -7.380 1.00 0.59 C ATOM 401 OG1 THR A1130 -8.199 -2.739 -8.774 1.00 0.56 O ATOM 402 CG2 THR A1130 -9.246 -1.723 -6.855 1.00 0.65 C ATOM 0 H THR A1130 -6.135 -1.539 -5.701 1.00 0.45 H new ATOM 0 HA THR A1130 -7.460 -3.222 -5.513 1.00 0.56 H new ATOM 0 HB THR A1130 -9.076 -3.824 -7.264 1.00 0.59 H new ATOM 0 HG1 THR A1130 -7.244 -2.882 -8.941 1.00 0.56 H new ATOM 0 HG21 THR A1130 -10.154 -1.590 -7.443 1.00 0.65 H new ATOM 0 HG22 THR A1130 -9.511 -1.889 -5.811 1.00 0.65 H new ATOM 0 HG23 THR A1130 -8.628 -0.829 -6.934 1.00 0.65 H new ATOM 410 N ASP A1131 -5.178 -4.497 -6.822 1.00 0.59 N ATOM 411 CA ASP A1131 -4.419 -5.720 -7.042 1.00 0.69 C ATOM 412 C ASP A1131 -3.223 -5.759 -6.103 1.00 0.67 C ATOM 413 O ASP A1131 -2.375 -4.874 -6.146 1.00 0.53 O ATOM 414 CB ASP A1131 -3.942 -5.797 -8.490 1.00 0.75 C ATOM 415 CG ASP A1131 -3.400 -7.168 -8.851 1.00 0.92 C ATOM 416 OD1 ASP A1131 -4.193 -8.130 -8.880 1.00 1.21 O ATOM 417 OD2 ASP A1131 -2.185 -7.290 -9.123 1.00 0.92 O ATOM 0 H ASP A1131 -4.609 -3.697 -6.544 1.00 0.59 H new ATOM 0 HA ASP A1131 -5.065 -6.574 -6.840 1.00 0.69 H new ATOM 0 HB2 ASP A1131 -4.769 -5.550 -9.155 1.00 0.75 H new ATOM 0 HB3 ASP A1131 -3.167 -5.049 -8.654 1.00 0.75 H new ATOM 422 N ASN A1132 -3.161 -6.761 -5.241 1.00 0.94 N ATOM 423 CA ASN A1132 -2.072 -6.856 -4.269 1.00 1.00 C ATOM 424 C ASN A1132 -0.730 -7.067 -4.967 1.00 0.91 C ATOM 425 O ASN A1132 -0.538 -8.040 -5.693 1.00 1.06 O ATOM 426 CB ASN A1132 -2.327 -7.977 -3.248 1.00 1.29 C ATOM 427 CG ASN A1132 -2.485 -9.356 -3.870 1.00 1.72 C ATOM 428 OD1 ASN A1132 -3.005 -9.506 -4.976 1.00 2.58 O ATOM 429 ND2 ASN A1132 -2.039 -10.378 -3.157 1.00 2.07 N ATOM 0 H ASN A1132 -3.844 -7.517 -5.190 1.00 0.94 H new ATOM 0 HA ASN A1132 -2.035 -5.910 -3.729 1.00 1.00 H new ATOM 0 HB2 ASN A1132 -1.500 -8.003 -2.538 1.00 1.29 H new ATOM 0 HB3 ASN A1132 -3.227 -7.740 -2.681 1.00 1.29 H new ATOM 0 HD21 ASN A1132 -2.121 -11.328 -3.520 1.00 2.07 H new ATOM 0 HD22 ASN A1132 -1.614 -10.216 -2.244 1.00 2.07 H new ATOM 436 N ASP A1133 0.198 -6.142 -4.747 1.00 0.86 N ATOM 437 CA ASP A1133 1.514 -6.221 -5.379 1.00 0.77 C ATOM 438 C ASP A1133 2.546 -6.727 -4.394 1.00 0.78 C ATOM 439 O ASP A1133 3.514 -7.382 -4.769 1.00 1.28 O ATOM 440 CB ASP A1133 1.956 -4.864 -5.921 1.00 0.67 C ATOM 441 CG ASP A1133 1.189 -4.445 -7.152 1.00 0.58 C ATOM 442 OD1 ASP A1133 1.566 -4.864 -8.269 1.00 1.09 O ATOM 443 OD2 ASP A1133 0.199 -3.695 -7.011 1.00 1.00 O ATOM 0 H ASP A1133 0.067 -5.333 -4.140 1.00 0.86 H new ATOM 0 HA ASP A1133 1.432 -6.918 -6.213 1.00 0.77 H new ATOM 0 HB2 ASP A1133 1.828 -4.109 -5.145 1.00 0.67 H new ATOM 0 HB3 ASP A1133 3.019 -4.902 -6.157 1.00 0.67 H new ATOM 448 N CYS A1134 2.325 -6.429 -3.127 1.00 0.76 N ATOM 449 CA CYS A1134 3.251 -6.829 -2.078 1.00 0.78 C ATOM 450 C CYS A1134 3.014 -8.277 -1.661 1.00 0.85 C ATOM 451 O CYS A1134 3.692 -8.795 -0.774 1.00 1.57 O ATOM 452 CB CYS A1134 3.080 -5.909 -0.876 1.00 0.82 C ATOM 453 SG CYS A1134 3.062 -4.141 -1.308 1.00 1.16 S ATOM 0 H CYS A1134 1.511 -5.910 -2.797 1.00 0.76 H new ATOM 0 HA CYS A1134 4.268 -6.750 -2.462 1.00 0.78 H new ATOM 0 HB2 CYS A1134 2.149 -6.159 -0.367 1.00 0.82 H new ATOM 0 HB3 CYS A1134 3.889 -6.094 -0.170 1.00 0.82 H new ATOM 458 N GLY A1135 2.051 -8.927 -2.304 1.00 1.17 N ATOM 459 CA GLY A1135 1.694 -10.285 -1.938 1.00 1.22 C ATOM 460 C GLY A1135 0.747 -10.315 -0.757 1.00 1.18 C ATOM 461 O GLY A1135 -0.369 -10.827 -0.853 1.00 1.68 O ATOM 0 H GLY A1135 1.509 -8.536 -3.075 1.00 1.17 H new ATOM 0 HA2 GLY A1135 1.229 -10.782 -2.790 1.00 1.22 H new ATOM 0 HA3 GLY A1135 2.597 -10.846 -1.695 1.00 1.22 H new ATOM 465 N ASP A1136 1.188 -9.733 0.352 1.00 1.02 N ATOM 466 CA ASP A1136 0.375 -9.643 1.558 1.00 1.11 C ATOM 467 C ASP A1136 -0.725 -8.603 1.372 1.00 0.93 C ATOM 468 O ASP A1136 -1.698 -8.560 2.122 1.00 1.35 O ATOM 469 CB ASP A1136 1.245 -9.287 2.773 1.00 1.44 C ATOM 470 CG ASP A1136 1.724 -7.842 2.778 1.00 2.10 C ATOM 471 OD1 ASP A1136 1.983 -7.278 1.692 1.00 2.85 O ATOM 472 OD2 ASP A1136 1.838 -7.258 3.876 1.00 2.47 O ATOM 0 H ASP A1136 2.113 -9.313 0.440 1.00 1.02 H new ATOM 0 HA ASP A1136 -0.085 -10.615 1.739 1.00 1.11 H new ATOM 0 HB2 ASP A1136 0.677 -9.476 3.684 1.00 1.44 H new ATOM 0 HB3 ASP A1136 2.111 -9.948 2.795 1.00 1.44 H new ATOM 477 N GLY A1137 -0.551 -7.764 0.358 1.00 0.62 N ATOM 478 CA GLY A1137 -1.559 -6.783 0.017 1.00 0.49 C ATOM 479 C GLY A1137 -1.494 -5.559 0.898 1.00 0.36 C ATOM 480 O GLY A1137 -2.479 -4.838 1.040 1.00 0.36 O ATOM 0 H GLY A1137 0.277 -7.747 -0.237 1.00 0.62 H new ATOM 0 HA2 GLY A1137 -1.434 -6.485 -1.024 1.00 0.49 H new ATOM 0 HA3 GLY A1137 -2.547 -7.236 0.102 1.00 0.49 H new ATOM 484 N SER A1138 -0.332 -5.313 1.486 1.00 0.32 N ATOM 485 CA SER A1138 -0.159 -4.170 2.366 1.00 0.28 C ATOM 486 C SER A1138 -0.277 -2.854 1.600 1.00 0.25 C ATOM 487 O SER A1138 -0.655 -1.829 2.166 1.00 0.40 O ATOM 488 CB SER A1138 1.177 -4.261 3.097 1.00 0.33 C ATOM 489 OG SER A1138 2.218 -4.676 2.227 1.00 0.44 O ATOM 0 H SER A1138 0.502 -5.889 1.369 1.00 0.32 H new ATOM 0 HA SER A1138 -0.959 -4.188 3.106 1.00 0.28 H new ATOM 0 HB2 SER A1138 1.425 -3.290 3.526 1.00 0.33 H new ATOM 0 HB3 SER A1138 1.092 -4.964 3.926 1.00 0.33 H new ATOM 0 HG SER A1138 2.221 -5.654 2.164 1.00 0.44 H new ATOM 495 N ASP A1139 0.021 -2.892 0.307 1.00 0.18 N ATOM 496 CA ASP A1139 -0.122 -1.715 -0.541 1.00 0.18 C ATOM 497 C ASP A1139 -1.596 -1.425 -0.793 1.00 0.20 C ATOM 498 O ASP A1139 -1.977 -0.304 -1.115 1.00 0.29 O ATOM 499 CB ASP A1139 0.608 -1.907 -1.873 1.00 0.19 C ATOM 500 CG ASP A1139 -0.056 -2.925 -2.781 1.00 0.26 C ATOM 501 OD1 ASP A1139 0.077 -4.149 -2.539 1.00 0.33 O ATOM 502 OD2 ASP A1139 -0.709 -2.505 -3.753 1.00 0.32 O ATOM 0 H ASP A1139 0.362 -3.723 -0.176 1.00 0.18 H new ATOM 0 HA ASP A1139 0.326 -0.867 -0.023 1.00 0.18 H new ATOM 0 HB2 ASP A1139 0.662 -0.949 -2.391 1.00 0.19 H new ATOM 0 HB3 ASP A1139 1.633 -2.221 -1.675 1.00 0.19 H new ATOM 507 N GLU A1140 -2.425 -2.445 -0.641 1.00 0.22 N ATOM 508 CA GLU A1140 -3.857 -2.287 -0.812 1.00 0.27 C ATOM 509 C GLU A1140 -4.520 -1.964 0.526 1.00 0.31 C ATOM 510 O GLU A1140 -5.532 -1.265 0.570 1.00 0.44 O ATOM 511 CB GLU A1140 -4.466 -3.560 -1.407 1.00 0.29 C ATOM 512 CG GLU A1140 -3.930 -3.924 -2.787 1.00 0.29 C ATOM 513 CD GLU A1140 -4.249 -2.884 -3.847 1.00 0.28 C ATOM 514 OE1 GLU A1140 -5.415 -2.445 -3.928 1.00 0.38 O ATOM 515 OE2 GLU A1140 -3.335 -2.507 -4.613 1.00 0.28 O ATOM 0 H GLU A1140 -2.129 -3.391 -0.399 1.00 0.22 H new ATOM 0 HA GLU A1140 -4.033 -1.460 -1.499 1.00 0.27 H new ATOM 0 HB2 GLU A1140 -4.279 -4.391 -0.727 1.00 0.29 H new ATOM 0 HB3 GLU A1140 -5.547 -3.437 -1.471 1.00 0.29 H new ATOM 0 HG2 GLU A1140 -2.849 -4.053 -2.727 1.00 0.29 H new ATOM 0 HG3 GLU A1140 -4.349 -4.883 -3.091 1.00 0.29 H new ATOM 522 N LYS A1141 -3.941 -2.469 1.618 1.00 0.30 N ATOM 523 CA LYS A1141 -4.504 -2.258 2.951 1.00 0.37 C ATOM 524 C LYS A1141 -4.314 -0.810 3.389 1.00 0.49 C ATOM 525 O LYS A1141 -5.120 -0.265 4.141 1.00 0.57 O ATOM 526 CB LYS A1141 -3.869 -3.210 3.980 1.00 0.47 C ATOM 527 CG LYS A1141 -2.537 -2.730 4.541 1.00 0.57 C ATOM 528 CD LYS A1141 -1.930 -3.736 5.501 1.00 0.76 C ATOM 529 CE LYS A1141 -0.647 -3.205 6.117 1.00 0.91 C ATOM 530 NZ LYS A1141 -0.892 -2.050 7.022 1.00 1.55 N ATOM 0 H LYS A1141 -3.086 -3.025 1.604 1.00 0.30 H new ATOM 0 HA LYS A1141 -5.571 -2.474 2.900 1.00 0.37 H new ATOM 0 HB2 LYS A1141 -4.567 -3.352 4.805 1.00 0.47 H new ATOM 0 HB3 LYS A1141 -3.723 -4.185 3.514 1.00 0.47 H new ATOM 0 HG2 LYS A1141 -1.843 -2.547 3.721 1.00 0.57 H new ATOM 0 HG3 LYS A1141 -2.681 -1.780 5.055 1.00 0.57 H new ATOM 0 HD2 LYS A1141 -2.646 -3.968 6.290 1.00 0.76 H new ATOM 0 HD3 LYS A1141 -1.725 -4.667 4.973 1.00 0.76 H new ATOM 0 HE2 LYS A1141 -0.157 -4.003 6.674 1.00 0.91 H new ATOM 0 HE3 LYS A1141 0.037 -2.904 5.324 1.00 0.91 H new ATOM 0 HZ1 LYS A1141 -0.032 -1.851 7.572 1.00 1.55 H new ATOM 0 HZ2 LYS A1141 -1.143 -1.214 6.457 1.00 1.55 H new ATOM 0 HZ3 LYS A1141 -1.673 -2.277 7.671 1.00 1.55 H new ATOM 544 N ASN A1142 -3.244 -0.192 2.911 1.00 0.60 N ATOM 545 CA ASN A1142 -2.968 1.201 3.217 1.00 0.81 C ATOM 546 C ASN A1142 -3.653 2.091 2.189 1.00 0.91 C ATOM 547 O ASN A1142 -3.019 2.623 1.277 1.00 1.44 O ATOM 548 CB ASN A1142 -1.458 1.457 3.238 1.00 1.07 C ATOM 549 CG ASN A1142 -1.109 2.905 3.530 1.00 1.37 C ATOM 550 OD1 ASN A1142 -1.841 3.611 4.225 1.00 2.05 O ATOM 551 ND2 ASN A1142 0.019 3.350 3.006 1.00 1.92 N ATOM 0 H ASN A1142 -2.552 -0.636 2.308 1.00 0.60 H new ATOM 0 HA ASN A1142 -3.360 1.436 4.206 1.00 0.81 H new ATOM 0 HB2 ASN A1142 -0.997 0.818 3.991 1.00 1.07 H new ATOM 0 HB3 ASN A1142 -1.033 1.173 2.275 1.00 1.07 H new ATOM 0 HD21 ASN A1142 0.313 4.313 3.171 1.00 1.92 H new ATOM 0 HD22 ASN A1142 0.596 2.731 2.436 1.00 1.92 H new