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= 0.00286 USER MOD Set 1.2: A1142 ASN : amide:sc=-0.00427 K(o=-0.0014,f=-1) USER MOD Single : A1112 THR OG1 : rot 180:sc= -0.195 USER MOD Single : A1113 GLN : amide:sc= -3.04! K(o=-3!,f=-1.1) USER MOD Single : A1115 THR OG1 : rot 180:sc= 0 USER MOD Single : A1118 ASN : amide:sc= 0.737 K(o=0.74,f=-0.46) USER MOD Single : A1119 HIS : no HD1:sc= -0.0345 X(o=-0.034,f=0) USER MOD Single : A1120 GLN : amide:sc= -0.291 K(o=-0.29,f=-0.8) USER MOD Single : A1123 SER OG : rot 180:sc= 0.181 USER MOD Single : A1124 LYS NZ :NH3+ -164:sc= -0.072 (180deg=-0.365) USER MOD Single : A1125 ASN : amide:sc= -0.275 K(o=-0.28,f=-2.9!) USER MOD Single : A1128 CYS SG : rot -48:sc= -0.257 USER MOD Single : A1130 THR OG1 : rot 9:sc= 0.925 USER MOD Single : A1132 ASN : amide:sc= 0.164 K(o=0.16,f=-4.3!) USER MOD Single : A1138 SER OG : rot -110:sc= 0.573 USER MOD Single : A1141 LYS NZ :NH3+ 163:sc= -0.0648 (180deg=-0.385) USER MOD ----------------------------------------------------------------- ATOM 80 N CYS A1109 13.715 1.479 -0.024 1.00 0.72 N ATOM 81 CA CYS A1109 13.242 1.440 -1.397 1.00 0.49 C ATOM 82 C CYS A1109 13.452 2.789 -2.081 1.00 0.46 C ATOM 83 O CYS A1109 14.005 3.721 -1.489 1.00 0.62 O ATOM 84 CB CYS A1109 11.764 1.040 -1.448 1.00 0.33 C ATOM 85 SG CYS A1109 11.391 -0.528 -0.593 1.00 0.47 S ATOM 0 HA CYS A1109 13.822 0.689 -1.934 1.00 0.49 H new ATOM 0 HB2 CYS A1109 11.167 1.836 -1.003 1.00 0.33 H new ATOM 0 HB3 CYS A1109 11.456 0.956 -2.490 1.00 0.33 H new ATOM 90 N LEU A1110 13.022 2.878 -3.328 1.00 0.34 N ATOM 91 CA LEU A1110 13.170 4.094 -4.114 1.00 0.32 C ATOM 92 C LEU A1110 12.302 5.209 -3.544 1.00 0.29 C ATOM 93 O LEU A1110 11.423 4.957 -2.716 1.00 0.30 O ATOM 94 CB LEU A1110 12.754 3.812 -5.556 1.00 0.28 C ATOM 95 CG LEU A1110 13.497 4.575 -6.646 1.00 0.38 C ATOM 96 CD1 LEU A1110 14.994 4.311 -6.570 1.00 0.52 C ATOM 97 CD2 LEU A1110 12.949 4.171 -8.006 1.00 0.39 C ATOM 0 H LEU A1110 12.562 2.114 -3.824 1.00 0.34 H new ATOM 0 HA LEU A1110 14.212 4.412 -4.081 1.00 0.32 H new ATOM 0 HB2 LEU A1110 12.878 2.745 -5.743 1.00 0.28 H new ATOM 0 HB3 LEU A1110 11.691 4.031 -5.652 1.00 0.28 H new ATOM 0 HG LEU A1110 13.343 5.644 -6.499 1.00 0.38 H new ATOM 0 HD11 LEU A1110 15.502 4.867 -7.358 1.00 0.52 H new ATOM 0 HD12 LEU A1110 15.371 4.632 -5.599 1.00 0.52 H new ATOM 0 HD13 LEU A1110 15.182 3.245 -6.698 1.00 0.52 H new ATOM 0 HD21 LEU A1110 13.479 4.715 -8.788 1.00 0.39 H new ATOM 0 HD22 LEU A1110 13.089 3.100 -8.151 1.00 0.39 H new ATOM 0 HD23 LEU A1110 11.886 4.408 -8.055 1.00 0.39 H new ATOM 109 N ASP A1111 12.532 6.433 -3.990 1.00 0.35 N ATOM 110 CA ASP A1111 11.710 7.558 -3.563 1.00 0.38 C ATOM 111 C ASP A1111 10.312 7.423 -4.150 1.00 0.32 C ATOM 112 O ASP A1111 9.315 7.703 -3.486 1.00 0.42 O ATOM 113 CB ASP A1111 12.335 8.891 -3.986 1.00 0.51 C ATOM 114 CG ASP A1111 13.684 9.135 -3.339 1.00 1.37 C ATOM 115 OD1 ASP A1111 13.716 9.598 -2.180 1.00 1.53 O ATOM 116 OD2 ASP A1111 14.721 8.875 -3.984 1.00 2.32 O ATOM 0 H ASP A1111 13.276 6.674 -4.644 1.00 0.35 H new ATOM 0 HA ASP A1111 11.649 7.547 -2.475 1.00 0.38 H new ATOM 0 HB2 ASP A1111 12.448 8.907 -5.070 1.00 0.51 H new ATOM 0 HB3 ASP A1111 11.658 9.704 -3.724 1.00 0.51 H new ATOM 121 N THR A1112 10.248 6.967 -5.394 1.00 0.28 N ATOM 122 CA THR A1112 8.978 6.742 -6.065 1.00 0.31 C ATOM 123 C THR A1112 8.422 5.356 -5.752 1.00 0.24 C ATOM 124 O THR A1112 7.311 5.013 -6.160 1.00 0.30 O ATOM 125 CB THR A1112 9.123 6.904 -7.592 1.00 0.42 C ATOM 126 OG1 THR A1112 10.311 6.236 -8.043 1.00 0.45 O ATOM 127 CG2 THR A1112 9.182 8.374 -7.982 1.00 0.52 C ATOM 0 H THR A1112 11.067 6.745 -5.960 1.00 0.28 H new ATOM 0 HA THR A1112 8.281 7.492 -5.691 1.00 0.31 H new ATOM 0 HB THR A1112 8.250 6.457 -8.067 1.00 0.42 H new ATOM 0 HG1 THR A1112 10.397 6.341 -9.014 1.00 0.45 H new ATOM 0 HG21 THR A1112 9.284 8.460 -9.064 1.00 0.52 H new ATOM 0 HG22 THR A1112 8.266 8.872 -7.664 1.00 0.52 H new ATOM 0 HG23 THR A1112 10.038 8.845 -7.498 1.00 0.52 H new ATOM 135 N GLN A1113 9.191 4.556 -5.022 1.00 0.18 N ATOM 136 CA GLN A1113 8.733 3.241 -4.628 1.00 0.17 C ATOM 137 C GLN A1113 8.063 3.275 -3.269 1.00 0.17 C ATOM 138 O GLN A1113 8.281 4.182 -2.466 1.00 0.23 O ATOM 139 CB GLN A1113 9.872 2.224 -4.619 1.00 0.17 C ATOM 140 CG GLN A1113 10.221 1.718 -6.006 1.00 0.23 C ATOM 141 CD GLN A1113 10.899 0.360 -5.990 1.00 0.35 C ATOM 142 OE1 GLN A1113 10.239 -0.675 -6.035 1.00 1.02 O ATOM 143 NE2 GLN A1113 12.219 0.351 -5.946 1.00 0.67 N ATOM 0 H GLN A1113 10.127 4.798 -4.696 1.00 0.18 H new ATOM 0 HA GLN A1113 8.001 2.928 -5.372 1.00 0.17 H new ATOM 0 HB2 GLN A1113 10.755 2.679 -4.171 1.00 0.17 H new ATOM 0 HB3 GLN A1113 9.594 1.379 -3.989 1.00 0.17 H new ATOM 0 HG2 GLN A1113 9.311 1.657 -6.604 1.00 0.23 H new ATOM 0 HG3 GLN A1113 10.876 2.439 -6.495 1.00 0.23 H new ATOM 0 HE21 GLN A1113 12.734 1.231 -5.909 1.00 0.67 H new ATOM 0 HE22 GLN A1113 12.723 -0.536 -5.949 1.00 0.67 H new ATOM 152 N TYR A1114 7.240 2.276 -3.034 1.00 0.15 N ATOM 153 CA TYR A1114 6.536 2.131 -1.778 1.00 0.16 C ATOM 154 C TYR A1114 7.095 0.946 -1.015 1.00 0.15 C ATOM 155 O TYR A1114 7.536 -0.039 -1.612 1.00 0.15 O ATOM 156 CB TYR A1114 5.041 1.932 -2.018 1.00 0.18 C ATOM 157 CG TYR A1114 4.219 1.812 -0.753 1.00 0.22 C ATOM 158 CD1 TYR A1114 4.044 2.906 0.090 1.00 0.33 C ATOM 159 CD2 TYR A1114 3.618 0.611 -0.400 1.00 0.21 C ATOM 160 CE1 TYR A1114 3.293 2.804 1.245 1.00 0.39 C ATOM 161 CE2 TYR A1114 2.866 0.504 0.754 1.00 0.26 C ATOM 162 CZ TYR A1114 2.710 1.582 1.571 1.00 0.34 C ATOM 163 OH TYR A1114 1.957 1.496 2.721 1.00 0.41 O ATOM 0 H TYR A1114 7.040 1.539 -3.710 1.00 0.15 H new ATOM 0 HA TYR A1114 6.675 3.040 -1.193 1.00 0.16 H new ATOM 0 HB2 TYR A1114 4.664 2.770 -2.604 1.00 0.18 H new ATOM 0 HB3 TYR A1114 4.897 1.033 -2.618 1.00 0.18 H new ATOM 0 HD1 TYR A1114 4.503 3.850 -0.163 1.00 0.33 H new ATOM 0 HD2 TYR A1114 3.740 -0.252 -1.037 1.00 0.21 H new ATOM 0 HE1 TYR A1114 3.160 3.662 1.888 1.00 0.39 H new ATOM 0 HE2 TYR A1114 2.401 -0.437 1.009 1.00 0.26 H new ATOM 0 HH TYR A1114 1.612 0.584 2.819 1.00 0.41 H new ATOM 173 N THR A1115 7.060 1.045 0.294 1.00 0.18 N ATOM 174 CA THR A1115 7.586 0.007 1.152 1.00 0.20 C ATOM 175 C THR A1115 6.449 -0.799 1.758 1.00 0.23 C ATOM 176 O THR A1115 5.650 -0.277 2.535 1.00 0.31 O ATOM 177 CB THR A1115 8.441 0.600 2.285 1.00 0.26 C ATOM 178 OG1 THR A1115 9.320 1.598 1.746 1.00 0.30 O ATOM 179 CG2 THR A1115 9.262 -0.486 2.974 1.00 0.27 C ATOM 0 H THR A1115 6.668 1.844 0.793 1.00 0.18 H new ATOM 0 HA THR A1115 8.214 -0.640 0.540 1.00 0.20 H new ATOM 0 HB THR A1115 7.776 1.049 3.023 1.00 0.26 H new ATOM 0 HG1 THR A1115 9.864 1.978 2.467 1.00 0.30 H new ATOM 0 HG21 THR A1115 9.858 -0.041 3.771 1.00 0.27 H new ATOM 0 HG22 THR A1115 8.593 -1.235 3.396 1.00 0.27 H new ATOM 0 HG23 THR A1115 9.923 -0.958 2.247 1.00 0.27 H new ATOM 187 N CYS A1116 6.363 -2.057 1.368 1.00 0.26 N ATOM 188 CA CYS A1116 5.399 -2.975 1.950 1.00 0.34 C ATOM 189 C CYS A1116 5.629 -3.112 3.446 1.00 0.40 C ATOM 190 O CYS A1116 6.753 -2.964 3.932 1.00 0.37 O ATOM 191 CB CYS A1116 5.524 -4.347 1.298 1.00 0.45 C ATOM 192 SG CYS A1116 5.013 -4.403 -0.442 1.00 0.65 S ATOM 0 H CYS A1116 6.953 -2.470 0.646 1.00 0.26 H new ATOM 0 HA CYS A1116 4.400 -2.576 1.776 1.00 0.34 H new ATOM 0 HB2 CYS A1116 6.561 -4.676 1.370 1.00 0.45 H new ATOM 0 HB3 CYS A1116 4.923 -5.060 1.863 1.00 0.45 H new ATOM 197 N ASP A1117 4.560 -3.415 4.170 1.00 0.56 N ATOM 198 CA ASP A1117 4.632 -3.603 5.615 1.00 0.69 C ATOM 199 C ASP A1117 5.453 -4.845 5.944 1.00 0.65 C ATOM 200 O ASP A1117 5.886 -5.044 7.075 1.00 0.71 O ATOM 201 CB ASP A1117 3.224 -3.720 6.203 1.00 0.93 C ATOM 202 CG ASP A1117 3.225 -3.817 7.715 1.00 1.83 C ATOM 203 OD1 ASP A1117 3.578 -2.821 8.377 1.00 2.62 O ATOM 204 OD2 ASP A1117 2.880 -4.894 8.249 1.00 2.09 O ATOM 0 H ASP A1117 3.626 -3.537 3.778 1.00 0.56 H new ATOM 0 HA ASP A1117 5.122 -2.736 6.059 1.00 0.69 H new ATOM 0 HB2 ASP A1117 2.635 -2.854 5.899 1.00 0.93 H new ATOM 0 HB3 ASP A1117 2.734 -4.600 5.787 1.00 0.93 H new ATOM 209 N ASN A1118 5.670 -5.673 4.930 1.00 0.69 N ATOM 210 CA ASN A1118 6.507 -6.859 5.062 1.00 0.75 C ATOM 211 C ASN A1118 7.895 -6.591 4.486 1.00 0.59 C ATOM 212 O ASN A1118 8.657 -7.517 4.200 1.00 0.65 O ATOM 213 CB ASN A1118 5.871 -8.046 4.336 1.00 0.98 C ATOM 214 CG ASN A1118 4.467 -8.359 4.817 1.00 1.77 C ATOM 215 OD1 ASN A1118 4.142 -8.200 5.997 1.00 2.75 O ATOM 216 ND2 ASN A1118 3.622 -8.793 3.898 1.00 2.02 N ATOM 0 H ASN A1118 5.274 -5.543 3.999 1.00 0.69 H new ATOM 0 HA ASN A1118 6.598 -7.099 6.121 1.00 0.75 H new ATOM 0 HB2 ASN A1118 5.843 -7.837 3.267 1.00 0.98 H new ATOM 0 HB3 ASN A1118 6.499 -8.926 4.473 1.00 0.98 H new ATOM 0 HD21 ASN A1118 2.659 -9.011 4.153 1.00 2.02 H new ATOM 0 HD22 ASN A1118 3.933 -8.910 2.934 1.00 2.02 H new ATOM 223 N HIS A1119 8.198 -5.302 4.307 1.00 0.46 N ATOM 224 CA HIS A1119 9.469 -4.846 3.732 1.00 0.41 C ATOM 225 C HIS A1119 9.653 -5.365 2.311 1.00 0.44 C ATOM 226 O HIS A1119 10.394 -6.319 2.072 1.00 0.79 O ATOM 227 CB HIS A1119 10.662 -5.256 4.607 1.00 0.51 C ATOM 228 CG HIS A1119 10.791 -4.464 5.870 1.00 0.63 C ATOM 229 ND1 HIS A1119 11.811 -4.652 6.775 1.00 0.94 N ATOM 230 CD2 HIS A1119 10.024 -3.469 6.375 1.00 0.78 C ATOM 231 CE1 HIS A1119 11.667 -3.809 7.780 1.00 1.05 C ATOM 232 NE2 HIS A1119 10.591 -3.080 7.561 1.00 0.93 N ATOM 0 H HIS A1119 7.566 -4.541 4.558 1.00 0.46 H new ATOM 0 HA HIS A1119 9.431 -3.757 3.697 1.00 0.41 H new ATOM 0 HB2 HIS A1119 10.568 -6.312 4.860 1.00 0.51 H new ATOM 0 HB3 HIS A1119 11.579 -5.148 4.027 1.00 0.51 H new ATOM 0 HD2 HIS A1119 9.131 -3.058 5.927 1.00 0.78 H new ATOM 0 HE1 HIS A1119 12.320 -3.730 8.637 1.00 1.05 H new ATOM 0 HE2 HIS A1119 10.238 -2.346 8.174 1.00 0.93 H new ATOM 241 N GLN A1120 8.969 -4.734 1.374 1.00 0.40 N ATOM 242 CA GLN A1120 9.103 -5.064 -0.035 1.00 0.38 C ATOM 243 C GLN A1120 8.964 -3.794 -0.859 1.00 0.29 C ATOM 244 O GLN A1120 8.194 -2.903 -0.499 1.00 0.39 O ATOM 245 CB GLN A1120 8.057 -6.102 -0.461 1.00 0.49 C ATOM 246 CG GLN A1120 8.219 -6.558 -1.900 1.00 0.50 C ATOM 247 CD GLN A1120 7.307 -7.711 -2.274 1.00 1.05 C ATOM 248 OE1 GLN A1120 6.963 -8.549 -1.440 1.00 1.91 O ATOM 249 NE2 GLN A1120 6.917 -7.763 -3.538 1.00 1.51 N ATOM 0 H GLN A1120 8.308 -3.982 1.566 1.00 0.40 H new ATOM 0 HA GLN A1120 10.086 -5.502 -0.205 1.00 0.38 H new ATOM 0 HB2 GLN A1120 8.125 -6.968 0.198 1.00 0.49 H new ATOM 0 HB3 GLN A1120 7.061 -5.679 -0.330 1.00 0.49 H new ATOM 0 HG2 GLN A1120 8.020 -5.717 -2.564 1.00 0.50 H new ATOM 0 HG3 GLN A1120 9.255 -6.856 -2.064 1.00 0.50 H new ATOM 0 HE21 GLN A1120 7.225 -7.048 -4.197 1.00 1.51 H new ATOM 0 HE22 GLN A1120 6.308 -8.518 -3.853 1.00 1.51 H new ATOM 258 N CYS A1121 9.716 -3.704 -1.943 1.00 0.21 N ATOM 259 CA CYS A1121 9.741 -2.496 -2.750 1.00 0.21 C ATOM 260 C CYS A1121 8.873 -2.635 -3.995 1.00 0.20 C ATOM 261 O CYS A1121 9.201 -3.384 -4.919 1.00 0.34 O ATOM 262 CB CYS A1121 11.181 -2.163 -3.148 1.00 0.34 C ATOM 263 SG CYS A1121 12.311 -1.937 -1.732 1.00 0.42 S ATOM 0 H CYS A1121 10.318 -4.454 -2.285 1.00 0.21 H new ATOM 0 HA CYS A1121 9.333 -1.683 -2.149 1.00 0.21 H new ATOM 0 HB2 CYS A1121 11.565 -2.962 -3.782 1.00 0.34 H new ATOM 0 HB3 CYS A1121 11.180 -1.253 -3.747 1.00 0.34 H new ATOM 268 N ILE A1122 7.754 -1.924 -4.003 1.00 0.15 N ATOM 269 CA ILE A1122 6.908 -1.825 -5.185 1.00 0.14 C ATOM 270 C ILE A1122 6.809 -0.366 -5.605 1.00 0.14 C ATOM 271 O ILE A1122 7.401 0.492 -4.970 1.00 0.18 O ATOM 272 CB ILE A1122 5.488 -2.371 -4.944 1.00 0.14 C ATOM 273 CG1 ILE A1122 4.754 -1.517 -3.911 1.00 0.13 C ATOM 274 CG2 ILE A1122 5.538 -3.829 -4.503 1.00 0.19 C ATOM 275 CD1 ILE A1122 3.282 -1.831 -3.817 1.00 0.17 C ATOM 0 H ILE A1122 7.409 -1.403 -3.197 1.00 0.15 H new ATOM 0 HA ILE A1122 7.367 -2.431 -5.966 1.00 0.14 H new ATOM 0 HB ILE A1122 4.937 -2.321 -5.883 1.00 0.14 H new ATOM 0 HG12 ILE A1122 5.214 -1.666 -2.934 1.00 0.13 H new ATOM 0 HG13 ILE A1122 4.879 -0.464 -4.165 1.00 0.13 H new ATOM 0 HG21 ILE A1122 4.524 -4.194 -4.338 1.00 0.19 H new ATOM 0 HG22 ILE A1122 6.018 -4.427 -5.278 1.00 0.19 H new ATOM 0 HG23 ILE A1122 6.108 -3.910 -3.577 1.00 0.19 H new ATOM 0 HD11 ILE A1122 2.820 -1.190 -3.066 1.00 0.17 H new ATOM 0 HD12 ILE A1122 2.810 -1.655 -4.784 1.00 0.17 H new ATOM 0 HD13 ILE A1122 3.150 -2.875 -3.533 1.00 0.17 H new ATOM 287 N SER A1123 6.064 -0.076 -6.655 1.00 0.16 N ATOM 288 CA SER A1123 5.882 1.303 -7.084 1.00 0.17 C ATOM 289 C SER A1123 4.745 1.956 -6.303 1.00 0.15 C ATOM 290 O SER A1123 3.746 1.308 -5.985 1.00 0.17 O ATOM 291 CB SER A1123 5.586 1.356 -8.585 1.00 0.24 C ATOM 292 OG SER A1123 5.312 2.683 -9.007 1.00 0.33 O ATOM 0 H SER A1123 5.578 -0.769 -7.224 1.00 0.16 H new ATOM 0 HA SER A1123 6.803 1.852 -6.887 1.00 0.17 H new ATOM 0 HB2 SER A1123 6.438 0.963 -9.140 1.00 0.24 H new ATOM 0 HB3 SER A1123 4.734 0.716 -8.813 1.00 0.24 H new ATOM 0 HG SER A1123 5.128 2.689 -9.970 1.00 0.33 H new ATOM 298 N LYS A1124 4.900 3.246 -5.999 1.00 0.17 N ATOM 299 CA LYS A1124 3.848 4.005 -5.329 1.00 0.19 C ATOM 300 C LYS A1124 2.623 4.127 -6.224 1.00 0.22 C ATOM 301 O LYS A1124 1.515 4.387 -5.753 1.00 0.25 O ATOM 302 CB LYS A1124 4.333 5.405 -4.942 1.00 0.23 C ATOM 303 CG LYS A1124 5.250 5.435 -3.732 1.00 0.25 C ATOM 304 CD LYS A1124 5.614 6.863 -3.353 1.00 0.25 C ATOM 305 CE LYS A1124 6.474 6.914 -2.101 1.00 0.30 C ATOM 306 NZ LYS A1124 5.790 6.302 -0.931 1.00 1.24 N ATOM 0 H LYS A1124 5.742 3.784 -6.206 1.00 0.17 H new ATOM 0 HA LYS A1124 3.582 3.463 -4.421 1.00 0.19 H new ATOM 0 HB2 LYS A1124 4.857 5.843 -5.791 1.00 0.23 H new ATOM 0 HB3 LYS A1124 3.466 6.035 -4.742 1.00 0.23 H new ATOM 0 HG2 LYS A1124 4.761 4.946 -2.890 1.00 0.25 H new ATOM 0 HG3 LYS A1124 6.157 4.870 -3.946 1.00 0.25 H new ATOM 0 HD2 LYS A1124 6.147 7.334 -4.179 1.00 0.25 H new ATOM 0 HD3 LYS A1124 4.703 7.440 -3.192 1.00 0.25 H new ATOM 0 HE2 LYS A1124 7.414 6.393 -2.285 1.00 0.30 H new ATOM 0 HE3 LYS A1124 6.723 7.951 -1.874 1.00 0.30 H new ATOM 0 HZ1 LYS A1124 6.274 6.590 -0.056 1.00 1.24 H new ATOM 0 HZ2 LYS A1124 4.801 6.622 -0.901 1.00 1.24 H new ATOM 0 HZ3 LYS A1124 5.817 5.266 -1.016 1.00 1.24 H new ATOM 320 N ASN A1125 2.828 3.926 -7.520 1.00 0.24 N ATOM 321 CA ASN A1125 1.741 4.019 -8.488 1.00 0.28 C ATOM 322 C ASN A1125 0.907 2.746 -8.479 1.00 0.26 C ATOM 323 O ASN A1125 -0.133 2.667 -9.129 1.00 0.32 O ATOM 324 CB ASN A1125 2.287 4.270 -9.897 1.00 0.36 C ATOM 325 CG ASN A1125 3.044 5.581 -10.021 1.00 1.03 C ATOM 326 OD1 ASN A1125 3.677 6.047 -9.074 1.00 1.75 O ATOM 327 ND2 ASN A1125 2.984 6.186 -11.196 1.00 1.69 N ATOM 0 H ASN A1125 3.736 3.698 -7.925 1.00 0.24 H new ATOM 0 HA ASN A1125 1.109 4.860 -8.202 1.00 0.28 H new ATOM 0 HB2 ASN A1125 2.948 3.449 -10.175 1.00 0.36 H new ATOM 0 HB3 ASN A1125 1.459 4.267 -10.606 1.00 0.36 H new ATOM 0 HD21 ASN A1125 3.473 7.070 -11.340 1.00 1.69 H new ATOM 0 HD22 ASN A1125 2.449 5.769 -11.958 1.00 1.69 H new ATOM 334 N TRP A1126 1.375 1.751 -7.736 1.00 0.22 N ATOM 335 CA TRP A1126 0.686 0.472 -7.642 1.00 0.22 C ATOM 336 C TRP A1126 -0.103 0.385 -6.347 1.00 0.20 C ATOM 337 O TRP A1126 -0.854 -0.557 -6.124 1.00 0.26 O ATOM 338 CB TRP A1126 1.687 -0.680 -7.701 1.00 0.25 C ATOM 339 CG TRP A1126 2.471 -0.748 -8.978 1.00 0.31 C ATOM 340 CD1 TRP A1126 2.229 -0.059 -10.133 1.00 0.37 C ATOM 341 CD2 TRP A1126 3.622 -1.560 -9.233 1.00 0.38 C ATOM 342 NE1 TRP A1126 3.171 -0.378 -11.079 1.00 0.45 N ATOM 343 CE2 TRP A1126 4.033 -1.302 -10.554 1.00 0.45 C ATOM 344 CE3 TRP A1126 4.348 -2.477 -8.471 1.00 0.44 C ATOM 345 CZ2 TRP A1126 5.138 -1.926 -11.127 1.00 0.54 C ATOM 346 CZ3 TRP A1126 5.442 -3.099 -9.039 1.00 0.55 C ATOM 347 CH2 TRP A1126 5.829 -2.820 -10.356 1.00 0.58 C ATOM 0 H TRP A1126 2.233 1.807 -7.188 1.00 0.22 H new ATOM 0 HA TRP A1126 0.000 0.397 -8.486 1.00 0.22 H new ATOM 0 HB2 TRP A1126 2.381 -0.586 -6.866 1.00 0.25 H new ATOM 0 HB3 TRP A1126 1.151 -1.620 -7.566 1.00 0.25 H new ATOM 0 HD1 TRP A1126 1.415 0.635 -10.280 1.00 0.37 H new ATOM 0 HE1 TRP A1126 3.220 0.011 -12.021 1.00 0.45 H new ATOM 0 HE3 TRP A1126 4.059 -2.696 -7.454 1.00 0.44 H new ATOM 0 HZ2 TRP A1126 5.438 -1.712 -12.142 1.00 0.54 H new ATOM 0 HZ3 TRP A1126 6.008 -3.812 -8.459 1.00 0.55 H new ATOM 0 HH2 TRP A1126 6.691 -3.321 -10.771 1.00 0.58 H new ATOM 358 N VAL A1127 0.087 1.366 -5.489 1.00 0.19 N ATOM 359 CA VAL A1127 -0.578 1.390 -4.194 1.00 0.18 C ATOM 360 C VAL A1127 -2.082 1.583 -4.347 1.00 0.19 C ATOM 361 O VAL A1127 -2.536 2.600 -4.875 1.00 0.23 O ATOM 362 CB VAL A1127 -0.002 2.502 -3.292 1.00 0.21 C ATOM 363 CG1 VAL A1127 -0.729 2.560 -1.956 1.00 0.24 C ATOM 364 CG2 VAL A1127 1.488 2.288 -3.078 1.00 0.24 C ATOM 0 H VAL A1127 0.699 2.163 -5.663 1.00 0.19 H new ATOM 0 HA VAL A1127 -0.396 0.424 -3.723 1.00 0.18 H new ATOM 0 HB VAL A1127 -0.152 3.457 -3.796 1.00 0.21 H new ATOM 0 HG11 VAL A1127 -0.301 3.353 -1.343 1.00 0.24 H new ATOM 0 HG12 VAL A1127 -1.786 2.764 -2.126 1.00 0.24 H new ATOM 0 HG13 VAL A1127 -0.621 1.605 -1.441 1.00 0.24 H new ATOM 0 HG21 VAL A1127 1.881 3.079 -2.440 1.00 0.24 H new ATOM 0 HG22 VAL A1127 1.652 1.322 -2.601 1.00 0.24 H new ATOM 0 HG23 VAL A1127 2.000 2.309 -4.040 1.00 0.24 H new ATOM 374 N CYS A1128 -2.838 0.583 -3.900 1.00 0.19 N ATOM 375 CA CYS A1128 -4.299 0.632 -3.905 1.00 0.26 C ATOM 376 C CYS A1128 -4.842 0.650 -5.334 1.00 0.27 C ATOM 377 O CYS A1128 -5.765 1.397 -5.664 1.00 0.37 O ATOM 378 CB CYS A1128 -4.793 1.846 -3.113 1.00 0.32 C ATOM 379 SG CYS A1128 -6.598 1.900 -2.847 1.00 0.58 S ATOM 0 H CYS A1128 -2.455 -0.285 -3.524 1.00 0.19 H new ATOM 0 HA CYS A1128 -4.675 -0.269 -3.421 1.00 0.26 H new ATOM 0 HB2 CYS A1128 -4.296 1.857 -2.143 1.00 0.32 H new ATOM 0 HB3 CYS A1128 -4.489 2.752 -3.637 1.00 0.32 H new ATOM 0 HG CYS A1128 -7.209 1.682 -3.973 1.00 0.58 H new ATOM 384 N ASP A1129 -4.272 -0.200 -6.174 1.00 0.25 N ATOM 385 CA ASP A1129 -4.688 -0.306 -7.567 1.00 0.30 C ATOM 386 C ASP A1129 -5.471 -1.601 -7.772 1.00 0.37 C ATOM 387 O ASP A1129 -5.572 -2.110 -8.889 1.00 0.41 O ATOM 388 CB ASP A1129 -3.467 -0.273 -8.495 1.00 0.31 C ATOM 389 CG ASP A1129 -2.732 -1.598 -8.548 1.00 0.35 C ATOM 390 OD1 ASP A1129 -2.527 -2.219 -7.484 1.00 0.31 O ATOM 391 OD2 ASP A1129 -2.356 -2.023 -9.656 1.00 0.46 O ATOM 0 H ASP A1129 -3.514 -0.832 -5.914 1.00 0.25 H new ATOM 0 HA ASP A1129 -5.328 0.542 -7.811 1.00 0.30 H new ATOM 0 HB2 ASP A1129 -3.788 -0.001 -9.500 1.00 0.31 H new ATOM 0 HB3 ASP A1129 -2.781 0.504 -8.158 1.00 0.31 H new ATOM 396 N THR A1130 -6.004 -2.123 -6.664 1.00 0.45 N ATOM 397 CA THR A1130 -6.781 -3.368 -6.627 1.00 0.56 C ATOM 398 C THR A1130 -5.977 -4.557 -7.153 1.00 0.61 C ATOM 399 O THR A1130 -6.527 -5.473 -7.769 1.00 0.73 O ATOM 400 CB THR A1130 -8.145 -3.260 -7.371 1.00 0.59 C ATOM 401 OG1 THR A1130 -7.966 -2.926 -8.753 1.00 0.56 O ATOM 402 CG2 THR A1130 -9.035 -2.215 -6.711 1.00 0.65 C ATOM 0 H THR A1130 -5.906 -1.684 -5.748 1.00 0.45 H new ATOM 0 HA THR A1130 -7.004 -3.542 -5.574 1.00 0.56 H new ATOM 0 HB THR A1130 -8.624 -4.237 -7.310 1.00 0.59 H new ATOM 0 HG1 THR A1130 -7.013 -2.969 -8.979 1.00 0.56 H new ATOM 0 HG21 THR A1130 -9.983 -2.155 -7.245 1.00 0.65 H new ATOM 0 HG22 THR A1130 -9.220 -2.497 -5.674 1.00 0.65 H new ATOM 0 HG23 THR A1130 -8.540 -1.244 -6.740 1.00 0.65 H new ATOM 410 N ASP A1131 -4.669 -4.535 -6.907 1.00 0.59 N ATOM 411 CA ASP A1131 -3.802 -5.649 -7.265 1.00 0.69 C ATOM 412 C ASP A1131 -2.746 -5.871 -6.187 1.00 0.67 C ATOM 413 O ASP A1131 -2.171 -4.912 -5.661 1.00 0.53 O ATOM 414 CB ASP A1131 -3.116 -5.389 -8.602 1.00 0.75 C ATOM 415 CG ASP A1131 -2.457 -6.635 -9.161 1.00 0.92 C ATOM 416 OD1 ASP A1131 -1.360 -7.001 -8.699 1.00 0.92 O ATOM 417 OD2 ASP A1131 -3.045 -7.263 -10.064 1.00 1.21 O ATOM 0 H ASP A1131 -4.188 -3.755 -6.460 1.00 0.59 H new ATOM 0 HA ASP A1131 -4.420 -6.542 -7.351 1.00 0.69 H new ATOM 0 HB2 ASP A1131 -3.849 -5.016 -9.318 1.00 0.75 H new ATOM 0 HB3 ASP A1131 -2.366 -4.608 -8.477 1.00 0.75 H new ATOM 422 N ASN A1132 -2.486 -7.125 -5.864 1.00 0.94 N ATOM 423 CA ASN A1132 -1.497 -7.466 -4.851 1.00 1.00 C ATOM 424 C ASN A1132 -0.105 -7.568 -5.465 1.00 0.91 C ATOM 425 O ASN A1132 0.441 -8.661 -5.614 1.00 1.06 O ATOM 426 CB ASN A1132 -1.860 -8.781 -4.156 1.00 1.29 C ATOM 427 CG ASN A1132 -3.063 -8.653 -3.238 1.00 1.72 C ATOM 428 OD1 ASN A1132 -2.923 -8.336 -2.055 1.00 2.58 O ATOM 429 ND2 ASN A1132 -4.250 -8.900 -3.771 1.00 2.07 N ATOM 0 H ASN A1132 -2.947 -7.929 -6.289 1.00 0.94 H new ATOM 0 HA ASN A1132 -1.493 -6.668 -4.108 1.00 1.00 H new ATOM 0 HB2 ASN A1132 -2.065 -9.540 -4.911 1.00 1.29 H new ATOM 0 HB3 ASN A1132 -1.004 -9.129 -3.578 1.00 1.29 H new ATOM 0 HD21 ASN A1132 -5.091 -8.831 -3.198 1.00 2.07 H new ATOM 0 HD22 ASN A1132 -4.323 -9.160 -4.755 1.00 2.07 H new ATOM 436 N ASP A1133 0.471 -6.418 -5.806 1.00 0.86 N ATOM 437 CA ASP A1133 1.814 -6.359 -6.393 1.00 0.77 C ATOM 438 C ASP A1133 2.850 -6.901 -5.426 1.00 0.78 C ATOM 439 O ASP A1133 3.943 -7.300 -5.817 1.00 1.28 O ATOM 440 CB ASP A1133 2.199 -4.921 -6.740 1.00 0.67 C ATOM 441 CG ASP A1133 1.174 -4.220 -7.598 1.00 0.58 C ATOM 442 OD1 ASP A1133 0.229 -3.636 -7.028 1.00 1.00 O ATOM 443 OD2 ASP A1133 1.318 -4.236 -8.838 1.00 1.09 O ATOM 0 H ASP A1133 0.028 -5.507 -5.686 1.00 0.86 H new ATOM 0 HA ASP A1133 1.793 -6.966 -7.298 1.00 0.77 H new ATOM 0 HB2 ASP A1133 2.338 -4.357 -5.818 1.00 0.67 H new ATOM 0 HB3 ASP A1133 3.157 -4.924 -7.260 1.00 0.67 H new ATOM 448 N CYS A1134 2.493 -6.901 -4.160 1.00 0.76 N ATOM 449 CA CYS A1134 3.413 -7.264 -3.104 1.00 0.78 C ATOM 450 C CYS A1134 3.178 -8.700 -2.645 1.00 0.85 C ATOM 451 O CYS A1134 3.796 -9.167 -1.684 1.00 1.57 O ATOM 452 CB CYS A1134 3.214 -6.303 -1.936 1.00 0.82 C ATOM 453 SG CYS A1134 4.529 -6.355 -0.688 1.00 1.16 S ATOM 0 H CYS A1134 1.560 -6.650 -3.834 1.00 0.76 H new ATOM 0 HA CYS A1134 4.435 -7.197 -3.478 1.00 0.78 H new ATOM 0 HB2 CYS A1134 3.140 -5.288 -2.326 1.00 0.82 H new ATOM 0 HB3 CYS A1134 2.263 -6.529 -1.453 1.00 0.82 H new ATOM 458 N GLY A1135 2.298 -9.409 -3.342 1.00 1.17 N ATOM 459 CA GLY A1135 1.851 -10.701 -2.862 1.00 1.22 C ATOM 460 C GLY A1135 0.897 -10.523 -1.703 1.00 1.18 C ATOM 461 O GLY A1135 -0.310 -10.706 -1.843 1.00 1.68 O ATOM 0 H GLY A1135 1.888 -9.113 -4.228 1.00 1.17 H new ATOM 0 HA2 GLY A1135 1.359 -11.247 -3.667 1.00 1.22 H new ATOM 0 HA3 GLY A1135 2.708 -11.298 -2.549 1.00 1.22 H new ATOM 465 N ASP A1136 1.442 -10.148 -0.558 1.00 1.02 N ATOM 466 CA ASP A1136 0.633 -9.684 0.555 1.00 1.11 C ATOM 467 C ASP A1136 0.494 -8.176 0.433 1.00 0.93 C ATOM 468 O ASP A1136 1.322 -7.420 0.945 1.00 1.35 O ATOM 469 CB ASP A1136 1.259 -10.062 1.896 1.00 1.44 C ATOM 470 CG ASP A1136 0.412 -9.623 3.076 1.00 2.10 C ATOM 471 OD1 ASP A1136 -0.825 -9.790 3.019 1.00 2.85 O ATOM 472 OD2 ASP A1136 0.974 -9.102 4.062 1.00 2.47 O ATOM 0 H ASP A1136 2.445 -10.156 -0.375 1.00 1.02 H new ATOM 0 HA ASP A1136 -0.347 -10.160 0.520 1.00 1.11 H new ATOM 0 HB2 ASP A1136 1.400 -11.142 1.936 1.00 1.44 H new ATOM 0 HB3 ASP A1136 2.247 -9.608 1.973 1.00 1.44 H new ATOM 477 N GLY A1137 -0.531 -7.757 -0.296 1.00 0.62 N ATOM 478 CA GLY A1137 -0.693 -6.363 -0.657 1.00 0.49 C ATOM 479 C GLY A1137 -1.013 -5.452 0.509 1.00 0.36 C ATOM 480 O GLY A1137 -2.169 -5.074 0.713 1.00 0.36 O ATOM 0 H GLY A1137 -1.265 -8.370 -0.649 1.00 0.62 H new ATOM 0 HA2 GLY A1137 0.223 -6.015 -1.135 1.00 0.49 H new ATOM 0 HA3 GLY A1137 -1.490 -6.281 -1.396 1.00 0.49 H new ATOM 484 N SER A1138 0.011 -5.079 1.265 1.00 0.32 N ATOM 485 CA SER A1138 -0.136 -4.068 2.295 1.00 0.28 C ATOM 486 C SER A1138 -0.398 -2.717 1.640 1.00 0.25 C ATOM 487 O SER A1138 -0.905 -1.789 2.269 1.00 0.40 O ATOM 488 CB SER A1138 1.119 -4.010 3.170 1.00 0.33 C ATOM 489 OG SER A1138 2.283 -3.793 2.387 1.00 0.44 O ATOM 0 H SER A1138 0.952 -5.464 1.182 1.00 0.32 H new ATOM 0 HA SER A1138 -0.980 -4.324 2.935 1.00 0.28 H new ATOM 0 HB2 SER A1138 1.017 -3.210 3.904 1.00 0.33 H new ATOM 0 HB3 SER A1138 1.221 -4.942 3.726 1.00 0.33 H new ATOM 0 HG SER A1138 2.830 -4.606 2.382 1.00 0.44 H new ATOM 495 N ASP A1139 -0.065 -2.634 0.355 1.00 0.18 N ATOM 496 CA ASP A1139 -0.272 -1.426 -0.432 1.00 0.18 C ATOM 497 C ASP A1139 -1.754 -1.234 -0.725 1.00 0.20 C ATOM 498 O ASP A1139 -2.205 -0.130 -1.018 1.00 0.29 O ATOM 499 CB ASP A1139 0.521 -1.508 -1.739 1.00 0.19 C ATOM 500 CG ASP A1139 -0.005 -2.570 -2.691 1.00 0.26 C ATOM 501 OD1 ASP A1139 0.095 -3.771 -2.369 1.00 0.33 O ATOM 502 OD2 ASP A1139 -0.516 -2.203 -3.769 1.00 0.32 O ATOM 0 H ASP A1139 0.355 -3.402 -0.168 1.00 0.18 H new ATOM 0 HA ASP A1139 0.083 -0.569 0.141 1.00 0.18 H new ATOM 0 HB2 ASP A1139 0.493 -0.538 -2.235 1.00 0.19 H new ATOM 0 HB3 ASP A1139 1.566 -1.719 -1.510 1.00 0.19 H new ATOM 507 N GLU A1140 -2.508 -2.320 -0.642 1.00 0.22 N ATOM 508 CA GLU A1140 -3.948 -2.263 -0.828 1.00 0.27 C ATOM 509 C GLU A1140 -4.639 -2.069 0.519 1.00 0.31 C ATOM 510 O GLU A1140 -5.657 -1.381 0.619 1.00 0.44 O ATOM 511 CB GLU A1140 -4.453 -3.548 -1.491 1.00 0.29 C ATOM 512 CG GLU A1140 -3.829 -3.831 -2.849 1.00 0.29 C ATOM 513 CD GLU A1140 -4.144 -2.764 -3.876 1.00 0.28 C ATOM 514 OE1 GLU A1140 -5.300 -2.298 -3.923 1.00 0.38 O ATOM 515 OE2 GLU A1140 -3.235 -2.380 -4.645 1.00 0.28 O ATOM 0 H GLU A1140 -2.144 -3.253 -0.447 1.00 0.22 H new ATOM 0 HA GLU A1140 -4.182 -1.419 -1.477 1.00 0.27 H new ATOM 0 HB2 GLU A1140 -4.252 -4.390 -0.828 1.00 0.29 H new ATOM 0 HB3 GLU A1140 -5.535 -3.484 -1.606 1.00 0.29 H new ATOM 0 HG2 GLU A1140 -2.748 -3.912 -2.737 1.00 0.29 H new ATOM 0 HG3 GLU A1140 -4.185 -4.795 -3.213 1.00 0.29 H new ATOM 522 N LYS A1141 -4.070 -2.677 1.560 1.00 0.30 N ATOM 523 CA LYS A1141 -4.649 -2.605 2.898 1.00 0.37 C ATOM 524 C LYS A1141 -4.458 -1.213 3.488 1.00 0.49 C ATOM 525 O LYS A1141 -5.269 -0.743 4.284 1.00 0.57 O ATOM 526 CB LYS A1141 -4.024 -3.658 3.824 1.00 0.47 C ATOM 527 CG LYS A1141 -2.774 -3.193 4.557 1.00 0.57 C ATOM 528 CD LYS A1141 -2.250 -4.260 5.497 1.00 0.76 C ATOM 529 CE LYS A1141 -1.071 -3.753 6.308 1.00 0.91 C ATOM 530 NZ LYS A1141 -1.438 -2.589 7.160 1.00 1.55 N ATOM 0 H LYS A1141 -3.211 -3.223 1.501 1.00 0.30 H new ATOM 0 HA LYS A1141 -5.716 -2.810 2.813 1.00 0.37 H new ATOM 0 HB2 LYS A1141 -4.768 -3.964 4.559 1.00 0.47 H new ATOM 0 HB3 LYS A1141 -3.777 -4.541 3.234 1.00 0.47 H new ATOM 0 HG2 LYS A1141 -2.002 -2.934 3.833 1.00 0.57 H new ATOM 0 HG3 LYS A1141 -2.998 -2.288 5.121 1.00 0.57 H new ATOM 0 HD2 LYS A1141 -3.047 -4.578 6.170 1.00 0.76 H new ATOM 0 HD3 LYS A1141 -1.949 -5.137 4.923 1.00 0.76 H new ATOM 0 HE2 LYS A1141 -0.692 -4.558 6.938 1.00 0.91 H new ATOM 0 HE3 LYS A1141 -0.263 -3.468 5.634 1.00 0.91 H new ATOM 0 HZ1 LYS A1141 -0.714 -2.455 7.895 1.00 1.55 H new ATOM 0 HZ2 LYS A1141 -1.497 -1.733 6.572 1.00 1.55 H new ATOM 0 HZ3 LYS A1141 -2.359 -2.764 7.609 1.00 1.55 H new ATOM 544 N ASN A1142 -3.387 -0.549 3.083 1.00 0.60 N ATOM 545 CA ASN A1142 -3.109 0.802 3.546 1.00 0.81 C ATOM 546 C ASN A1142 -3.855 1.801 2.665 1.00 0.91 C ATOM 547 O ASN A1142 -3.310 2.818 2.237 1.00 1.44 O ATOM 548 CB ASN A1142 -1.598 1.071 3.515 1.00 1.07 C ATOM 549 CG ASN A1142 -1.175 2.228 4.406 1.00 1.37 C ATOM 550 OD1 ASN A1142 -1.934 3.169 4.644 1.00 2.05 O ATOM 551 ND2 ASN A1142 0.045 2.161 4.916 1.00 1.92 N ATOM 0 H ASN A1142 -2.695 -0.924 2.434 1.00 0.60 H new ATOM 0 HA ASN A1142 -3.451 0.913 4.575 1.00 0.81 H new ATOM 0 HB2 ASN A1142 -1.069 0.170 3.826 1.00 1.07 H new ATOM 0 HB3 ASN A1142 -1.294 1.281 2.489 1.00 1.07 H new ATOM 0 HD21 ASN A1142 0.384 2.904 5.528 1.00 1.92 H new ATOM 0 HD22 ASN A1142 0.646 1.367 4.697 1.00 1.92 H new