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= 0.957 USER MOD Set 1.2: A1142 ASN : amide:sc= 1.05 K(o=2,f=0.79) USER MOD Single : A1112 THR OG1 : rot 180:sc= -0.779 USER MOD Single : A1113 GLN : amide:sc= -2.6 K(o=-2.6,f=-10!) USER MOD Single : A1115 THR OG1 : rot -102:sc= 0.991 USER MOD Single : A1118 ASN : amide:sc= -0.0232 K(o=-0.023,f=-5.3!) USER MOD Single : A1119 HIS : no HD1:sc= 0 X(o=0,f=-0.0042) USER MOD Single : A1120 GLN : amide:sc= -0.886 K(o=-0.89,f=-0.025) USER MOD Single : A1123 SER OG : rot 170:sc= 0.24 USER MOD Single : A1124 LYS NZ :NH3+ -162:sc= -0.0545 (180deg=-0.4) USER MOD Single : A1125 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A1128 CYS SG : rot -53:sc= -0.208 USER MOD Single : A1130 THR OG1 : rot 16:sc= 0.93 USER MOD Single : A1132 ASN : amide:sc= 0.72 K(o=0.72,f=-3) USER MOD Single : A1138 SER OG : rot 5:sc= -0.897 USER MOD Single : A1141 LYS NZ :NH3+ 163:sc= -0.0554 (180deg=-0.341) USER MOD ----------------------------------------------------------------- ATOM 80 N CYS A1109 12.083 2.147 0.754 1.00 0.72 N ATOM 81 CA CYS A1109 12.435 1.910 -0.637 1.00 0.49 C ATOM 82 C CYS A1109 12.667 3.218 -1.390 1.00 0.46 C ATOM 83 O CYS A1109 12.812 4.285 -0.783 1.00 0.62 O ATOM 84 CB CYS A1109 11.330 1.086 -1.298 1.00 0.33 C ATOM 85 SG CYS A1109 10.990 -0.486 -0.436 1.00 0.47 S ATOM 0 HA CYS A1109 13.373 1.356 -0.673 1.00 0.49 H new ATOM 0 HB2 CYS A1109 10.416 1.678 -1.333 1.00 0.33 H new ATOM 0 HB3 CYS A1109 11.612 0.874 -2.329 1.00 0.33 H new ATOM 90 N LEU A1110 12.736 3.111 -2.709 1.00 0.34 N ATOM 91 CA LEU A1110 12.944 4.247 -3.599 1.00 0.32 C ATOM 92 C LEU A1110 11.946 5.368 -3.311 1.00 0.29 C ATOM 93 O LEU A1110 10.870 5.130 -2.762 1.00 0.30 O ATOM 94 CB LEU A1110 12.749 3.764 -5.027 1.00 0.28 C ATOM 95 CG LEU A1110 13.614 4.413 -6.099 1.00 0.38 C ATOM 96 CD1 LEU A1110 15.083 4.084 -5.880 1.00 0.52 C ATOM 97 CD2 LEU A1110 13.160 3.941 -7.468 1.00 0.39 C ATOM 0 H LEU A1110 12.648 2.221 -3.199 1.00 0.34 H new ATOM 0 HA LEU A1110 13.948 4.642 -3.446 1.00 0.32 H new ATOM 0 HB2 LEU A1110 12.931 2.689 -5.049 1.00 0.28 H new ATOM 0 HB3 LEU A1110 11.704 3.916 -5.297 1.00 0.28 H new ATOM 0 HG LEU A1110 13.502 5.496 -6.038 1.00 0.38 H new ATOM 0 HD11 LEU A1110 15.682 4.558 -6.658 1.00 0.52 H new ATOM 0 HD12 LEU A1110 15.397 4.454 -4.904 1.00 0.52 H new ATOM 0 HD13 LEU A1110 15.224 3.004 -5.921 1.00 0.52 H new ATOM 0 HD21 LEU A1110 13.778 4.405 -8.236 1.00 0.39 H new ATOM 0 HD22 LEU A1110 13.257 2.857 -7.530 1.00 0.39 H new ATOM 0 HD23 LEU A1110 12.118 4.222 -7.623 1.00 0.39 H new ATOM 109 N ASP A1111 12.296 6.586 -3.708 1.00 0.35 N ATOM 110 CA ASP A1111 11.417 7.738 -3.522 1.00 0.38 C ATOM 111 C ASP A1111 10.157 7.595 -4.365 1.00 0.32 C ATOM 112 O ASP A1111 9.112 8.152 -4.038 1.00 0.42 O ATOM 113 CB ASP A1111 12.133 9.042 -3.885 1.00 0.51 C ATOM 114 CG ASP A1111 13.278 9.371 -2.946 1.00 1.37 C ATOM 115 OD1 ASP A1111 13.018 9.806 -1.805 1.00 1.53 O ATOM 116 OD2 ASP A1111 14.447 9.204 -3.349 1.00 2.32 O ATOM 0 H ASP A1111 13.183 6.803 -4.162 1.00 0.35 H new ATOM 0 HA ASP A1111 11.140 7.773 -2.469 1.00 0.38 H new ATOM 0 HB2 ASP A1111 12.515 8.969 -4.903 1.00 0.51 H new ATOM 0 HB3 ASP A1111 11.414 9.861 -3.873 1.00 0.51 H new ATOM 121 N THR A1112 10.264 6.855 -5.459 1.00 0.28 N ATOM 122 CA THR A1112 9.115 6.565 -6.300 1.00 0.31 C ATOM 123 C THR A1112 8.556 5.178 -5.989 1.00 0.24 C ATOM 124 O THR A1112 7.560 4.744 -6.571 1.00 0.30 O ATOM 125 CB THR A1112 9.487 6.653 -7.789 1.00 0.42 C ATOM 126 OG1 THR A1112 10.728 5.975 -8.024 1.00 0.45 O ATOM 127 CG2 THR A1112 9.599 8.102 -8.234 1.00 0.52 C ATOM 0 H THR A1112 11.139 6.444 -5.785 1.00 0.28 H new ATOM 0 HA THR A1112 8.350 7.312 -6.086 1.00 0.31 H new ATOM 0 HB THR A1112 8.698 6.174 -8.368 1.00 0.42 H new ATOM 0 HG1 THR A1112 10.958 6.034 -8.975 1.00 0.45 H new ATOM 0 HG21 THR A1112 9.863 8.139 -9.291 1.00 0.52 H new ATOM 0 HG22 THR A1112 8.644 8.604 -8.081 1.00 0.52 H new ATOM 0 HG23 THR A1112 10.371 8.603 -7.650 1.00 0.52 H new ATOM 135 N GLN A1113 9.204 4.486 -5.060 1.00 0.18 N ATOM 136 CA GLN A1113 8.756 3.176 -4.637 1.00 0.17 C ATOM 137 C GLN A1113 7.999 3.256 -3.328 1.00 0.17 C ATOM 138 O GLN A1113 8.093 4.236 -2.590 1.00 0.23 O ATOM 139 CB GLN A1113 9.936 2.225 -4.465 1.00 0.17 C ATOM 140 CG GLN A1113 10.446 1.638 -5.765 1.00 0.23 C ATOM 141 CD GLN A1113 11.516 0.589 -5.539 1.00 0.35 C ATOM 142 OE1 GLN A1113 12.256 0.645 -4.557 1.00 1.02 O ATOM 143 NE2 GLN A1113 11.614 -0.370 -6.444 1.00 0.67 N ATOM 0 H GLN A1113 10.045 4.817 -4.587 1.00 0.18 H new ATOM 0 HA GLN A1113 8.094 2.796 -5.415 1.00 0.17 H new ATOM 0 HB2 GLN A1113 10.751 2.757 -3.974 1.00 0.17 H new ATOM 0 HB3 GLN A1113 9.641 1.412 -3.802 1.00 0.17 H new ATOM 0 HG2 GLN A1113 9.614 1.194 -6.312 1.00 0.23 H new ATOM 0 HG3 GLN A1113 10.848 2.436 -6.389 1.00 0.23 H new ATOM 0 HE21 GLN A1113 10.982 -0.382 -7.245 1.00 0.67 H new ATOM 0 HE22 GLN A1113 12.322 -1.098 -6.342 1.00 0.67 H new ATOM 152 N TYR A1114 7.254 2.213 -3.057 1.00 0.15 N ATOM 153 CA TYR A1114 6.540 2.075 -1.808 1.00 0.16 C ATOM 154 C TYR A1114 7.203 0.997 -0.978 1.00 0.15 C ATOM 155 O TYR A1114 7.776 0.051 -1.520 1.00 0.15 O ATOM 156 CB TYR A1114 5.082 1.706 -2.070 1.00 0.18 C ATOM 157 CG TYR A1114 4.252 1.507 -0.820 1.00 0.22 C ATOM 158 CD1 TYR A1114 3.868 2.586 -0.032 1.00 0.33 C ATOM 159 CD2 TYR A1114 3.844 0.235 -0.435 1.00 0.21 C ATOM 160 CE1 TYR A1114 3.108 2.399 1.108 1.00 0.39 C ATOM 161 CE2 TYR A1114 3.085 0.042 0.701 1.00 0.26 C ATOM 162 CZ TYR A1114 2.718 1.127 1.467 1.00 0.34 C ATOM 163 OH TYR A1114 1.966 0.938 2.602 1.00 0.41 O ATOM 0 H TYR A1114 7.124 1.431 -3.699 1.00 0.15 H new ATOM 0 HA TYR A1114 6.565 3.023 -1.270 1.00 0.16 H new ATOM 0 HB2 TYR A1114 4.625 2.490 -2.674 1.00 0.18 H new ATOM 0 HB3 TYR A1114 5.052 0.790 -2.661 1.00 0.18 H new ATOM 0 HD1 TYR A1114 4.168 3.585 -0.314 1.00 0.33 H new ATOM 0 HD2 TYR A1114 4.126 -0.617 -1.036 1.00 0.21 H new ATOM 0 HE1 TYR A1114 2.821 3.246 1.714 1.00 0.39 H new ATOM 0 HE2 TYR A1114 2.780 -0.954 0.988 1.00 0.26 H new ATOM 0 HH TYR A1114 1.774 -0.017 2.712 1.00 0.41 H new ATOM 173 N THR A1115 7.122 1.145 0.324 1.00 0.18 N ATOM 174 CA THR A1115 7.708 0.181 1.231 1.00 0.20 C ATOM 175 C THR A1115 6.602 -0.599 1.929 1.00 0.23 C ATOM 176 O THR A1115 5.946 -0.092 2.843 1.00 0.31 O ATOM 177 CB THR A1115 8.604 0.867 2.278 1.00 0.26 C ATOM 178 OG1 THR A1115 9.431 1.854 1.639 1.00 0.30 O ATOM 179 CG2 THR A1115 9.484 -0.156 2.984 1.00 0.27 C ATOM 0 H THR A1115 6.654 1.927 0.782 1.00 0.18 H new ATOM 0 HA THR A1115 8.331 -0.499 0.650 1.00 0.20 H new ATOM 0 HB THR A1115 7.965 1.349 3.018 1.00 0.26 H new ATOM 0 HG1 THR A1115 10.336 1.497 1.523 1.00 0.30 H new ATOM 0 HG21 THR A1115 10.110 0.349 3.720 1.00 0.27 H new ATOM 0 HG22 THR A1115 8.856 -0.892 3.485 1.00 0.27 H new ATOM 0 HG23 THR A1115 10.117 -0.658 2.252 1.00 0.27 H new ATOM 187 N CYS A1116 6.380 -1.820 1.471 1.00 0.26 N ATOM 188 CA CYS A1116 5.318 -2.659 2.004 1.00 0.34 C ATOM 189 C CYS A1116 5.614 -3.065 3.446 1.00 0.40 C ATOM 190 O CYS A1116 6.730 -2.870 3.929 1.00 0.37 O ATOM 191 CB CYS A1116 5.152 -3.900 1.127 1.00 0.45 C ATOM 192 SG CYS A1116 4.964 -3.533 -0.649 1.00 0.65 S ATOM 0 H CYS A1116 6.925 -2.255 0.726 1.00 0.26 H new ATOM 0 HA CYS A1116 4.389 -2.088 1.999 1.00 0.34 H new ATOM 0 HB2 CYS A1116 6.018 -4.548 1.264 1.00 0.45 H new ATOM 0 HB3 CYS A1116 4.280 -4.458 1.467 1.00 0.45 H new ATOM 197 N ASP A1117 4.630 -3.637 4.131 1.00 0.56 N ATOM 198 CA ASP A1117 4.816 -4.041 5.525 1.00 0.69 C ATOM 199 C ASP A1117 5.925 -5.086 5.633 1.00 0.65 C ATOM 200 O ASP A1117 6.734 -5.063 6.560 1.00 0.71 O ATOM 201 CB ASP A1117 3.511 -4.590 6.108 1.00 0.93 C ATOM 202 CG ASP A1117 3.650 -5.010 7.559 1.00 1.83 C ATOM 203 OD1 ASP A1117 3.653 -4.126 8.438 1.00 2.62 O ATOM 204 OD2 ASP A1117 3.765 -6.228 7.828 1.00 2.09 O ATOM 0 H ASP A1117 3.703 -3.831 3.751 1.00 0.56 H new ATOM 0 HA ASP A1117 5.107 -3.162 6.100 1.00 0.69 H new ATOM 0 HB2 ASP A1117 2.733 -3.830 6.027 1.00 0.93 H new ATOM 0 HB3 ASP A1117 3.185 -5.445 5.516 1.00 0.93 H new ATOM 209 N ASN A1118 5.982 -5.972 4.647 1.00 0.69 N ATOM 210 CA ASN A1118 7.013 -7.006 4.594 1.00 0.75 C ATOM 211 C ASN A1118 8.284 -6.466 3.935 1.00 0.59 C ATOM 212 O ASN A1118 9.165 -7.230 3.539 1.00 0.65 O ATOM 213 CB ASN A1118 6.504 -8.239 3.834 1.00 0.98 C ATOM 214 CG ASN A1118 6.201 -7.956 2.373 1.00 1.77 C ATOM 215 OD1 ASN A1118 5.835 -6.838 2.002 1.00 2.75 O ATOM 216 ND2 ASN A1118 6.351 -8.968 1.534 1.00 2.02 N ATOM 0 H ASN A1118 5.324 -5.997 3.868 1.00 0.69 H new ATOM 0 HA ASN A1118 7.250 -7.302 5.616 1.00 0.75 H new ATOM 0 HB2 ASN A1118 7.250 -9.031 3.897 1.00 0.98 H new ATOM 0 HB3 ASN A1118 5.602 -8.611 4.320 1.00 0.98 H new ATOM 0 HD21 ASN A1118 6.162 -8.839 0.540 1.00 2.02 H new ATOM 0 HD22 ASN A1118 6.656 -9.877 1.881 1.00 2.02 H new ATOM 223 N HIS A1119 8.354 -5.139 3.815 1.00 0.46 N ATOM 224 CA HIS A1119 9.534 -4.437 3.298 1.00 0.41 C ATOM 225 C HIS A1119 9.776 -4.737 1.821 1.00 0.44 C ATOM 226 O HIS A1119 10.909 -4.675 1.344 1.00 0.79 O ATOM 227 CB HIS A1119 10.780 -4.775 4.127 1.00 0.51 C ATOM 228 CG HIS A1119 10.638 -4.439 5.582 1.00 0.63 C ATOM 229 ND1 HIS A1119 10.580 -5.395 6.571 1.00 0.94 N ATOM 230 CD2 HIS A1119 10.526 -3.245 6.210 1.00 0.78 C ATOM 231 CE1 HIS A1119 10.436 -4.806 7.742 1.00 1.05 C ATOM 232 NE2 HIS A1119 10.402 -3.503 7.551 1.00 0.93 N ATOM 0 H HIS A1119 7.590 -4.516 4.075 1.00 0.46 H new ATOM 0 HA HIS A1119 9.336 -3.369 3.387 1.00 0.41 H new ATOM 0 HB2 HIS A1119 10.996 -5.839 4.027 1.00 0.51 H new ATOM 0 HB3 HIS A1119 11.635 -4.236 3.719 1.00 0.51 H new ATOM 0 HD2 HIS A1119 10.533 -2.272 5.742 1.00 0.78 H new ATOM 0 HE1 HIS A1119 10.359 -5.307 8.696 1.00 1.05 H new ATOM 0 HE2 HIS A1119 10.300 -2.800 8.283 1.00 0.93 H new ATOM 241 N GLN A1120 8.709 -5.068 1.107 1.00 0.40 N ATOM 242 CA GLN A1120 8.777 -5.236 -0.339 1.00 0.38 C ATOM 243 C GLN A1120 8.764 -3.865 -1.012 1.00 0.29 C ATOM 244 O GLN A1120 8.066 -2.956 -0.559 1.00 0.39 O ATOM 245 CB GLN A1120 7.599 -6.090 -0.827 1.00 0.49 C ATOM 246 CG GLN A1120 7.525 -6.253 -2.339 1.00 0.50 C ATOM 247 CD GLN A1120 8.723 -6.975 -2.931 1.00 1.05 C ATOM 248 OE1 GLN A1120 9.117 -6.711 -4.067 1.00 1.91 O ATOM 249 NE2 GLN A1120 9.307 -7.892 -2.173 1.00 1.51 N ATOM 0 H GLN A1120 7.784 -5.226 1.506 1.00 0.40 H new ATOM 0 HA GLN A1120 9.702 -5.749 -0.602 1.00 0.38 H new ATOM 0 HB2 GLN A1120 7.668 -7.077 -0.370 1.00 0.49 H new ATOM 0 HB3 GLN A1120 6.670 -5.640 -0.476 1.00 0.49 H new ATOM 0 HG2 GLN A1120 6.618 -6.802 -2.593 1.00 0.50 H new ATOM 0 HG3 GLN A1120 7.441 -5.268 -2.799 1.00 0.50 H new ATOM 0 HE21 GLN A1120 8.950 -8.082 -1.236 1.00 1.51 H new ATOM 0 HE22 GLN A1120 10.113 -8.408 -2.526 1.00 1.51 H new ATOM 258 N CYS A1121 9.543 -3.714 -2.074 1.00 0.21 N ATOM 259 CA CYS A1121 9.638 -2.439 -2.770 1.00 0.21 C ATOM 260 C CYS A1121 8.891 -2.479 -4.098 1.00 0.20 C ATOM 261 O CYS A1121 9.378 -3.037 -5.082 1.00 0.34 O ATOM 262 CB CYS A1121 11.103 -2.071 -3.006 1.00 0.34 C ATOM 263 SG CYS A1121 12.067 -1.856 -1.476 1.00 0.42 S ATOM 0 H CYS A1121 10.117 -4.457 -2.472 1.00 0.21 H new ATOM 0 HA CYS A1121 9.175 -1.679 -2.141 1.00 0.21 H new ATOM 0 HB2 CYS A1121 11.569 -2.848 -3.611 1.00 0.34 H new ATOM 0 HB3 CYS A1121 11.147 -1.148 -3.584 1.00 0.34 H new ATOM 268 N ILE A1122 7.705 -1.894 -4.117 1.00 0.15 N ATOM 269 CA ILE A1122 6.918 -1.796 -5.341 1.00 0.14 C ATOM 270 C ILE A1122 6.823 -0.342 -5.781 1.00 0.14 C ATOM 271 O ILE A1122 7.351 0.536 -5.113 1.00 0.18 O ATOM 272 CB ILE A1122 5.497 -2.357 -5.157 1.00 0.14 C ATOM 273 CG1 ILE A1122 4.739 -1.557 -4.098 1.00 0.13 C ATOM 274 CG2 ILE A1122 5.553 -3.832 -4.784 1.00 0.19 C ATOM 275 CD1 ILE A1122 3.282 -1.932 -3.995 1.00 0.17 C ATOM 0 H ILE A1122 7.263 -1.478 -3.298 1.00 0.15 H new ATOM 0 HA ILE A1122 7.425 -2.390 -6.101 1.00 0.14 H new ATOM 0 HB ILE A1122 4.961 -2.264 -6.102 1.00 0.14 H new ATOM 0 HG12 ILE A1122 5.215 -1.708 -3.129 1.00 0.13 H new ATOM 0 HG13 ILE A1122 4.818 -0.495 -4.330 1.00 0.13 H new ATOM 0 HG21 ILE A1122 4.540 -4.214 -4.657 1.00 0.19 H new ATOM 0 HG22 ILE A1122 6.054 -4.389 -5.576 1.00 0.19 H new ATOM 0 HG23 ILE A1122 6.105 -3.951 -3.851 1.00 0.19 H new ATOM 0 HD11 ILE A1122 2.804 -1.326 -3.225 1.00 0.17 H new ATOM 0 HD12 ILE A1122 2.792 -1.755 -4.952 1.00 0.17 H new ATOM 0 HD13 ILE A1122 3.195 -2.986 -3.733 1.00 0.17 H new ATOM 287 N SER A1123 6.160 -0.088 -6.895 1.00 0.16 N ATOM 288 CA SER A1123 5.932 1.278 -7.346 1.00 0.17 C ATOM 289 C SER A1123 4.841 1.931 -6.507 1.00 0.15 C ATOM 290 O SER A1123 3.900 1.266 -6.072 1.00 0.17 O ATOM 291 CB SER A1123 5.518 1.289 -8.819 1.00 0.24 C ATOM 292 OG SER A1123 5.105 2.588 -9.223 1.00 0.33 O ATOM 0 H SER A1123 5.770 -0.806 -7.505 1.00 0.16 H new ATOM 0 HA SER A1123 6.860 1.839 -7.232 1.00 0.17 H new ATOM 0 HB2 SER A1123 6.353 0.960 -9.438 1.00 0.24 H new ATOM 0 HB3 SER A1123 4.706 0.580 -8.977 1.00 0.24 H new ATOM 0 HG SER A1123 5.000 2.610 -10.197 1.00 0.33 H new ATOM 298 N LYS A1124 4.968 3.236 -6.282 1.00 0.17 N ATOM 299 CA LYS A1124 3.943 3.987 -5.570 1.00 0.19 C ATOM 300 C LYS A1124 2.658 4.046 -6.385 1.00 0.22 C ATOM 301 O LYS A1124 1.571 4.213 -5.830 1.00 0.25 O ATOM 302 CB LYS A1124 4.414 5.405 -5.247 1.00 0.23 C ATOM 303 CG LYS A1124 5.381 5.480 -4.081 1.00 0.25 C ATOM 304 CD LYS A1124 5.739 6.920 -3.754 1.00 0.25 C ATOM 305 CE LYS A1124 6.601 7.015 -2.506 1.00 0.30 C ATOM 306 NZ LYS A1124 5.907 6.474 -1.308 1.00 1.24 N ATOM 0 H LYS A1124 5.769 3.792 -6.582 1.00 0.17 H new ATOM 0 HA LYS A1124 3.749 3.467 -4.632 1.00 0.19 H new ATOM 0 HB2 LYS A1124 4.892 5.829 -6.130 1.00 0.23 H new ATOM 0 HB3 LYS A1124 3.545 6.025 -5.026 1.00 0.23 H new ATOM 0 HG2 LYS A1124 4.937 5.006 -3.206 1.00 0.25 H new ATOM 0 HG3 LYS A1124 6.287 4.923 -4.320 1.00 0.25 H new ATOM 0 HD2 LYS A1124 6.269 7.364 -4.597 1.00 0.25 H new ATOM 0 HD3 LYS A1124 4.826 7.498 -3.611 1.00 0.25 H new ATOM 0 HE2 LYS A1124 7.530 6.468 -2.665 1.00 0.30 H new ATOM 0 HE3 LYS A1124 6.870 8.056 -2.330 1.00 0.30 H new ATOM 0 HZ1 LYS A1124 6.377 6.822 -0.448 1.00 1.24 H new ATOM 0 HZ2 LYS A1124 4.915 6.786 -1.311 1.00 1.24 H new ATOM 0 HZ3 LYS A1124 5.943 5.435 -1.326 1.00 1.24 H new ATOM 320 N ASN A1125 2.785 3.891 -7.699 1.00 0.24 N ATOM 321 CA ASN A1125 1.618 3.893 -8.575 1.00 0.28 C ATOM 322 C ASN A1125 0.811 2.613 -8.399 1.00 0.26 C ATOM 323 O ASN A1125 -0.364 2.553 -8.755 1.00 0.32 O ATOM 324 CB ASN A1125 2.028 4.058 -10.040 1.00 0.36 C ATOM 325 CG ASN A1125 2.453 5.475 -10.369 1.00 1.03 C ATOM 326 OD1 ASN A1125 3.622 5.837 -10.225 1.00 1.75 O ATOM 327 ND2 ASN A1125 1.509 6.286 -10.823 1.00 1.69 N ATOM 0 H ASN A1125 3.676 3.763 -8.178 1.00 0.24 H new ATOM 0 HA ASN A1125 0.995 4.743 -8.295 1.00 0.28 H new ATOM 0 HB2 ASN A1125 2.848 3.375 -10.263 1.00 0.36 H new ATOM 0 HB3 ASN A1125 1.194 3.774 -10.681 1.00 0.36 H new ATOM 0 HD21 ASN A1125 1.739 7.249 -11.068 1.00 1.69 H new ATOM 0 HD22 ASN A1125 0.553 5.947 -10.928 1.00 1.69 H new ATOM 334 N TRP A1126 1.444 1.599 -7.824 1.00 0.22 N ATOM 335 CA TRP A1126 0.797 0.312 -7.612 1.00 0.22 C ATOM 336 C TRP A1126 0.052 0.293 -6.286 1.00 0.20 C ATOM 337 O TRP A1126 -0.724 -0.615 -6.015 1.00 0.26 O ATOM 338 CB TRP A1126 1.825 -0.818 -7.613 1.00 0.25 C ATOM 339 CG TRP A1126 2.516 -1.036 -8.926 1.00 0.31 C ATOM 340 CD1 TRP A1126 2.329 -0.344 -10.090 1.00 0.37 C ATOM 341 CD2 TRP A1126 3.511 -2.027 -9.205 1.00 0.38 C ATOM 342 NE1 TRP A1126 3.154 -0.840 -11.070 1.00 0.45 N ATOM 343 CE2 TRP A1126 3.888 -1.874 -10.551 1.00 0.45 C ATOM 344 CE3 TRP A1126 4.121 -3.027 -8.443 1.00 0.44 C ATOM 345 CZ2 TRP A1126 4.847 -2.685 -11.151 1.00 0.54 C ATOM 346 CZ3 TRP A1126 5.072 -3.831 -9.040 1.00 0.55 C ATOM 347 CH2 TRP A1126 5.429 -3.655 -10.381 1.00 0.58 C ATOM 0 H TRP A1126 2.408 1.644 -7.495 1.00 0.22 H new ATOM 0 HA TRP A1126 0.091 0.164 -8.429 1.00 0.22 H new ATOM 0 HB2 TRP A1126 2.577 -0.607 -6.853 1.00 0.25 H new ATOM 0 HB3 TRP A1126 1.328 -1.743 -7.322 1.00 0.25 H new ATOM 0 HD1 TRP A1126 1.635 0.473 -10.220 1.00 0.37 H new ATOM 0 HE1 TRP A1126 3.211 -0.495 -12.028 1.00 0.45 H new ATOM 0 HE3 TRP A1126 3.854 -3.169 -7.406 1.00 0.44 H new ATOM 0 HZ2 TRP A1126 5.122 -2.553 -12.187 1.00 0.54 H new ATOM 0 HZ3 TRP A1126 5.548 -4.609 -8.462 1.00 0.55 H new ATOM 0 HH2 TRP A1126 6.179 -4.298 -10.817 1.00 0.58 H new ATOM 358 N VAL A1127 0.306 1.287 -5.456 1.00 0.19 N ATOM 359 CA VAL A1127 -0.306 1.350 -4.137 1.00 0.18 C ATOM 360 C VAL A1127 -1.798 1.612 -4.244 1.00 0.19 C ATOM 361 O VAL A1127 -2.220 2.647 -4.767 1.00 0.23 O ATOM 362 CB VAL A1127 0.344 2.443 -3.265 1.00 0.21 C ATOM 363 CG1 VAL A1127 -0.287 2.485 -1.879 1.00 0.24 C ATOM 364 CG2 VAL A1127 1.841 2.213 -3.166 1.00 0.24 C ATOM 0 H VAL A1127 0.932 2.064 -5.669 1.00 0.19 H new ATOM 0 HA VAL A1127 -0.144 0.382 -3.662 1.00 0.18 H new ATOM 0 HB VAL A1127 0.169 3.409 -3.740 1.00 0.21 H new ATOM 0 HG11 VAL A1127 0.190 3.265 -1.285 1.00 0.24 H new ATOM 0 HG12 VAL A1127 -1.352 2.699 -1.970 1.00 0.24 H new ATOM 0 HG13 VAL A1127 -0.152 1.521 -1.388 1.00 0.24 H new ATOM 0 HG21 VAL A1127 2.289 2.991 -2.548 1.00 0.24 H new ATOM 0 HG22 VAL A1127 2.030 1.238 -2.716 1.00 0.24 H new ATOM 0 HG23 VAL A1127 2.281 2.244 -4.163 1.00 0.24 H new ATOM 374 N CYS A1128 -2.583 0.652 -3.767 1.00 0.19 N ATOM 375 CA CYS A1128 -4.035 0.760 -3.762 1.00 0.26 C ATOM 376 C CYS A1128 -4.567 0.891 -5.188 1.00 0.27 C ATOM 377 O CYS A1128 -5.346 1.789 -5.506 1.00 0.37 O ATOM 378 CB CYS A1128 -4.486 1.943 -2.896 1.00 0.32 C ATOM 379 SG CYS A1128 -6.292 2.065 -2.671 1.00 0.58 S ATOM 0 H CYS A1128 -2.230 -0.221 -3.374 1.00 0.19 H new ATOM 0 HA CYS A1128 -4.448 -0.151 -3.329 1.00 0.26 H new ATOM 0 HB2 CYS A1128 -4.015 1.861 -1.917 1.00 0.32 H new ATOM 0 HB3 CYS A1128 -4.125 2.867 -3.348 1.00 0.32 H new ATOM 0 HG CYS A1128 -6.876 2.053 -3.832 1.00 0.58 H new ATOM 384 N ASP A1129 -4.121 -0.007 -6.049 1.00 0.25 N ATOM 385 CA ASP A1129 -4.587 -0.046 -7.430 1.00 0.30 C ATOM 386 C ASP A1129 -5.486 -1.265 -7.623 1.00 0.37 C ATOM 387 O ASP A1129 -5.643 -1.778 -8.733 1.00 0.41 O ATOM 388 CB ASP A1129 -3.401 -0.074 -8.408 1.00 0.31 C ATOM 389 CG ASP A1129 -2.725 -1.430 -8.505 1.00 0.35 C ATOM 390 OD1 ASP A1129 -2.524 -2.079 -7.462 1.00 0.31 O ATOM 391 OD2 ASP A1129 -2.380 -1.844 -9.629 1.00 0.46 O ATOM 0 H ASP A1129 -3.433 -0.724 -5.817 1.00 0.25 H new ATOM 0 HA ASP A1129 -5.161 0.856 -7.641 1.00 0.30 H new ATOM 0 HB2 ASP A1129 -3.750 0.220 -9.398 1.00 0.31 H new ATOM 0 HB3 ASP A1129 -2.666 0.668 -8.096 1.00 0.31 H new ATOM 396 N THR A1130 -6.063 -1.713 -6.505 1.00 0.45 N ATOM 397 CA THR A1130 -6.950 -2.879 -6.439 1.00 0.56 C ATOM 398 C THR A1130 -6.294 -4.133 -7.017 1.00 0.61 C ATOM 399 O THR A1130 -6.954 -4.975 -7.623 1.00 0.73 O ATOM 400 CB THR A1130 -8.331 -2.626 -7.099 1.00 0.59 C ATOM 401 OG1 THR A1130 -8.196 -2.146 -8.446 1.00 0.56 O ATOM 402 CG2 THR A1130 -9.141 -1.627 -6.286 1.00 0.65 C ATOM 0 H THR A1130 -5.924 -1.265 -5.599 1.00 0.45 H new ATOM 0 HA THR A1130 -7.130 -3.051 -5.378 1.00 0.56 H new ATOM 0 HB THR A1130 -8.853 -3.582 -7.124 1.00 0.59 H new ATOM 0 HG1 THR A1130 -7.282 -2.308 -8.761 1.00 0.56 H new ATOM 0 HG21 THR A1130 -10.106 -1.464 -6.766 1.00 0.65 H new ATOM 0 HG22 THR A1130 -9.298 -2.018 -5.281 1.00 0.65 H new ATOM 0 HG23 THR A1130 -8.601 -0.682 -6.228 1.00 0.65 H new ATOM 410 N ASP A1131 -4.988 -4.247 -6.817 1.00 0.59 N ATOM 411 CA ASP A1131 -4.247 -5.427 -7.232 1.00 0.69 C ATOM 412 C ASP A1131 -3.119 -5.699 -6.245 1.00 0.67 C ATOM 413 O ASP A1131 -2.354 -4.799 -5.909 1.00 0.53 O ATOM 414 CB ASP A1131 -3.683 -5.223 -8.634 1.00 0.75 C ATOM 415 CG ASP A1131 -3.218 -6.519 -9.265 1.00 0.92 C ATOM 416 OD1 ASP A1131 -4.069 -7.297 -9.733 1.00 1.21 O ATOM 417 OD2 ASP A1131 -1.996 -6.771 -9.289 1.00 0.92 O ATOM 0 H ASP A1131 -4.418 -3.531 -6.367 1.00 0.59 H new ATOM 0 HA ASP A1131 -4.919 -6.285 -7.248 1.00 0.69 H new ATOM 0 HB2 ASP A1131 -4.445 -4.768 -9.266 1.00 0.75 H new ATOM 0 HB3 ASP A1131 -2.848 -4.524 -8.588 1.00 0.75 H new ATOM 422 N ASN A1132 -3.023 -6.929 -5.772 1.00 0.94 N ATOM 423 CA ASN A1132 -2.040 -7.284 -4.751 1.00 1.00 C ATOM 424 C ASN A1132 -0.620 -7.290 -5.316 1.00 0.91 C ATOM 425 O ASN A1132 -0.301 -8.078 -6.206 1.00 1.06 O ATOM 426 CB ASN A1132 -2.377 -8.654 -4.158 1.00 1.29 C ATOM 427 CG ASN A1132 -1.321 -9.150 -3.189 1.00 1.72 C ATOM 428 OD1 ASN A1132 -0.615 -8.364 -2.558 1.00 2.58 O ATOM 429 ND2 ASN A1132 -1.216 -10.459 -3.059 1.00 2.07 N ATOM 0 H ASN A1132 -3.613 -7.704 -6.076 1.00 0.94 H new ATOM 0 HA ASN A1132 -2.082 -6.528 -3.967 1.00 1.00 H new ATOM 0 HB2 ASN A1132 -3.337 -8.597 -3.644 1.00 1.29 H new ATOM 0 HB3 ASN A1132 -2.491 -9.377 -4.966 1.00 1.29 H new ATOM 0 HD21 ASN A1132 -0.530 -10.854 -2.416 1.00 2.07 H new ATOM 0 HD22 ASN A1132 -1.821 -11.076 -3.601 1.00 2.07 H new ATOM 436 N ASP A1133 0.233 -6.415 -4.790 1.00 0.86 N ATOM 437 CA ASP A1133 1.610 -6.319 -5.269 1.00 0.77 C ATOM 438 C ASP A1133 2.618 -6.621 -4.166 1.00 0.78 C ATOM 439 O ASP A1133 3.731 -7.061 -4.441 1.00 1.28 O ATOM 440 CB ASP A1133 1.894 -4.935 -5.849 1.00 0.67 C ATOM 441 CG ASP A1133 1.092 -4.648 -7.098 1.00 0.58 C ATOM 442 OD1 ASP A1133 1.354 -5.288 -8.136 1.00 1.09 O ATOM 443 OD2 ASP A1133 0.192 -3.779 -7.043 1.00 1.00 O ATOM 0 H ASP A1133 -0.002 -5.767 -4.038 1.00 0.86 H new ATOM 0 HA ASP A1133 1.721 -7.068 -6.053 1.00 0.77 H new ATOM 0 HB2 ASP A1133 1.671 -4.178 -5.097 1.00 0.67 H new ATOM 0 HB3 ASP A1133 2.957 -4.853 -6.078 1.00 0.67 H new ATOM 448 N CYS A1134 2.231 -6.395 -2.918 1.00 0.76 N ATOM 449 CA CYS A1134 3.146 -6.595 -1.796 1.00 0.78 C ATOM 450 C CYS A1134 3.127 -8.034 -1.287 1.00 0.85 C ATOM 451 O CYS A1134 3.575 -8.304 -0.172 1.00 1.57 O ATOM 452 CB CYS A1134 2.799 -5.655 -0.644 1.00 0.82 C ATOM 453 SG CYS A1134 3.005 -3.888 -1.024 1.00 1.16 S ATOM 0 H CYS A1134 1.299 -6.076 -2.655 1.00 0.76 H new ATOM 0 HA CYS A1134 4.147 -6.375 -2.166 1.00 0.78 H new ATOM 0 HB2 CYS A1134 1.765 -5.832 -0.346 1.00 0.82 H new ATOM 0 HB3 CYS A1134 3.425 -5.905 0.213 1.00 0.82 H new ATOM 458 N GLY A1135 2.602 -8.953 -2.084 1.00 1.17 N ATOM 459 CA GLY A1135 2.534 -10.339 -1.666 1.00 1.22 C ATOM 460 C GLY A1135 1.355 -10.594 -0.751 1.00 1.18 C ATOM 461 O GLY A1135 0.442 -11.343 -1.096 1.00 1.68 O ATOM 0 H GLY A1135 2.222 -8.765 -3.012 1.00 1.17 H new ATOM 0 HA2 GLY A1135 2.458 -10.980 -2.544 1.00 1.22 H new ATOM 0 HA3 GLY A1135 3.457 -10.610 -1.153 1.00 1.22 H new ATOM 465 N ASP A1136 1.377 -9.970 0.419 1.00 1.02 N ATOM 466 CA ASP A1136 0.251 -10.031 1.342 1.00 1.11 C ATOM 467 C ASP A1136 -0.841 -9.067 0.904 1.00 0.93 C ATOM 468 O ASP A1136 -2.032 -9.371 0.987 1.00 1.35 O ATOM 469 CB ASP A1136 0.685 -9.694 2.767 1.00 1.44 C ATOM 470 CG ASP A1136 1.545 -10.769 3.400 1.00 2.10 C ATOM 471 OD1 ASP A1136 0.983 -11.766 3.903 1.00 2.47 O ATOM 472 OD2 ASP A1136 2.783 -10.606 3.423 1.00 2.85 O ATOM 0 H ASP A1136 2.165 -9.414 0.752 1.00 1.02 H new ATOM 0 HA ASP A1136 -0.135 -11.050 1.329 1.00 1.11 H new ATOM 0 HB2 ASP A1136 1.237 -8.754 2.759 1.00 1.44 H new ATOM 0 HB3 ASP A1136 -0.201 -9.538 3.382 1.00 1.44 H new ATOM 477 N GLY A1137 -0.421 -7.906 0.419 1.00 0.62 N ATOM 478 CA GLY A1137 -1.364 -6.905 -0.038 1.00 0.49 C ATOM 479 C GLY A1137 -1.383 -5.674 0.840 1.00 0.36 C ATOM 480 O GLY A1137 -2.394 -4.977 0.919 1.00 0.36 O ATOM 0 H GLY A1137 0.560 -7.639 0.334 1.00 0.62 H new ATOM 0 HA2 GLY A1137 -1.113 -6.614 -1.058 1.00 0.49 H new ATOM 0 HA3 GLY A1137 -2.363 -7.340 -0.068 1.00 0.49 H new ATOM 484 N SER A1138 -0.260 -5.385 1.488 1.00 0.32 N ATOM 485 CA SER A1138 -0.179 -4.254 2.402 1.00 0.28 C ATOM 486 C SER A1138 -0.351 -2.924 1.667 1.00 0.25 C ATOM 487 O SER A1138 -0.730 -1.921 2.265 1.00 0.40 O ATOM 488 CB SER A1138 1.151 -4.274 3.159 1.00 0.33 C ATOM 489 OG SER A1138 2.255 -4.235 2.269 1.00 0.44 O ATOM 0 H SER A1138 0.605 -5.918 1.397 1.00 0.32 H new ATOM 0 HA SER A1138 -0.996 -4.347 3.117 1.00 0.28 H new ATOM 0 HB2 SER A1138 1.198 -3.422 3.837 1.00 0.33 H new ATOM 0 HB3 SER A1138 1.208 -5.173 3.773 1.00 0.33 H new ATOM 0 HG SER A1138 1.931 -4.124 1.351 1.00 0.44 H new ATOM 495 N ASP A1139 -0.087 -2.926 0.364 1.00 0.18 N ATOM 496 CA ASP A1139 -0.215 -1.716 -0.440 1.00 0.18 C ATOM 497 C ASP A1139 -1.682 -1.406 -0.700 1.00 0.20 C ATOM 498 O ASP A1139 -2.057 -0.259 -0.938 1.00 0.29 O ATOM 499 CB ASP A1139 0.532 -1.865 -1.767 1.00 0.19 C ATOM 500 CG ASP A1139 -0.092 -2.894 -2.691 1.00 0.26 C ATOM 501 OD1 ASP A1139 -0.006 -4.111 -2.399 1.00 0.33 O ATOM 502 OD2 ASP A1139 -0.672 -2.490 -3.717 1.00 0.32 O ATOM 0 H ASP A1139 0.216 -3.749 -0.156 1.00 0.18 H new ATOM 0 HA ASP A1139 0.228 -0.890 0.116 1.00 0.18 H new ATOM 0 HB2 ASP A1139 0.557 -0.900 -2.273 1.00 0.19 H new ATOM 0 HB3 ASP A1139 1.566 -2.146 -1.565 1.00 0.19 H new ATOM 507 N GLU A1140 -2.509 -2.437 -0.651 1.00 0.22 N ATOM 508 CA GLU A1140 -3.938 -2.271 -0.837 1.00 0.27 C ATOM 509 C GLU A1140 -4.619 -2.028 0.505 1.00 0.31 C ATOM 510 O GLU A1140 -5.675 -1.400 0.570 1.00 0.44 O ATOM 511 CB GLU A1140 -4.537 -3.505 -1.515 1.00 0.29 C ATOM 512 CG GLU A1140 -3.953 -3.793 -2.893 1.00 0.29 C ATOM 513 CD GLU A1140 -4.177 -2.661 -3.877 1.00 0.28 C ATOM 514 OE1 GLU A1140 -5.254 -2.037 -3.838 1.00 0.38 O ATOM 515 OE2 GLU A1140 -3.273 -2.390 -4.702 1.00 0.28 O ATOM 0 H GLU A1140 -2.213 -3.399 -0.484 1.00 0.22 H new ATOM 0 HA GLU A1140 -4.105 -1.406 -1.479 1.00 0.27 H new ATOM 0 HB2 GLU A1140 -4.379 -4.373 -0.875 1.00 0.29 H new ATOM 0 HB3 GLU A1140 -5.615 -3.370 -1.608 1.00 0.29 H new ATOM 0 HG2 GLU A1140 -2.883 -3.978 -2.797 1.00 0.29 H new ATOM 0 HG3 GLU A1140 -4.400 -4.705 -3.288 1.00 0.29 H new ATOM 522 N LYS A1141 -4.006 -2.523 1.579 1.00 0.30 N ATOM 523 CA LYS A1141 -4.569 -2.359 2.913 1.00 0.37 C ATOM 524 C LYS A1141 -4.288 -0.951 3.440 1.00 0.49 C ATOM 525 O LYS A1141 -5.144 -0.331 4.069 1.00 0.57 O ATOM 526 CB LYS A1141 -4.013 -3.421 3.881 1.00 0.47 C ATOM 527 CG LYS A1141 -2.692 -3.048 4.539 1.00 0.57 C ATOM 528 CD LYS A1141 -2.193 -4.138 5.466 1.00 0.76 C ATOM 529 CE LYS A1141 -0.933 -3.706 6.194 1.00 0.91 C ATOM 530 NZ LYS A1141 -1.157 -2.507 7.045 1.00 1.55 N ATOM 0 H LYS A1141 -3.126 -3.037 1.550 1.00 0.30 H new ATOM 0 HA LYS A1141 -5.648 -2.497 2.846 1.00 0.37 H new ATOM 0 HB2 LYS A1141 -4.752 -3.606 4.660 1.00 0.47 H new ATOM 0 HB3 LYS A1141 -3.882 -4.356 3.337 1.00 0.47 H new ATOM 0 HG2 LYS A1141 -1.945 -2.856 3.769 1.00 0.57 H new ATOM 0 HG3 LYS A1141 -2.815 -2.122 5.101 1.00 0.57 H new ATOM 0 HD2 LYS A1141 -2.968 -4.385 6.191 1.00 0.76 H new ATOM 0 HD3 LYS A1141 -1.993 -5.043 4.893 1.00 0.76 H new ATOM 0 HE2 LYS A1141 -0.574 -4.527 6.814 1.00 0.91 H new ATOM 0 HE3 LYS A1141 -0.151 -3.491 5.466 1.00 0.91 H new ATOM 0 HZ1 LYS A1141 -0.380 -2.418 7.730 1.00 1.55 H new ATOM 0 HZ2 LYS A1141 -1.190 -1.657 6.446 1.00 1.55 H new ATOM 0 HZ3 LYS A1141 -2.058 -2.606 7.554 1.00 1.55 H new ATOM 544 N ASN A1142 -3.096 -0.436 3.150 1.00 0.60 N ATOM 545 CA ASN A1142 -2.702 0.889 3.613 1.00 0.81 C ATOM 546 C ASN A1142 -3.172 1.941 2.616 1.00 0.91 C ATOM 547 O ASN A1142 -2.383 2.708 2.064 1.00 1.44 O ATOM 548 CB ASN A1142 -1.183 0.964 3.800 1.00 1.07 C ATOM 549 CG ASN A1142 -0.732 2.261 4.451 1.00 1.37 C ATOM 550 OD1 ASN A1142 -1.441 2.841 5.276 1.00 2.05 O ATOM 551 ND2 ASN A1142 0.451 2.723 4.085 1.00 1.92 N ATOM 0 H ASN A1142 -2.387 -0.917 2.596 1.00 0.60 H new ATOM 0 HA ASN A1142 -3.171 1.082 4.578 1.00 0.81 H new ATOM 0 HB2 ASN A1142 -0.855 0.123 4.411 1.00 1.07 H new ATOM 0 HB3 ASN A1142 -0.697 0.862 2.830 1.00 1.07 H new ATOM 0 HD21 ASN A1142 0.807 3.589 4.489 1.00 1.92 H new ATOM 0 HD22 ASN A1142 1.008 2.213 3.399 1.00 1.92 H new