USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=10 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 USER MOD Set 1.2: A1142 ASN : amide:sc= 0.671 X(o=0.67,f=0.49) USER MOD Single : A1112 THR OG1 : rot 180:sc= -0.113 USER MOD Single : A1113 GLN : amide:sc= -0.987 K(o=-0.99,f=-7.2!) USER MOD Single : A1115 THR OG1 : rot -63:sc= 0.411 USER MOD Single : A1118 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A1119 HIS : no HD1:sc= 0 X(o=0,f=-0.0073) USER MOD Single : A1120 GLN :FLIP amide:sc= -0.0184 F(o=-1.1,f=-0.018) USER MOD Single : A1123 SER OG : rot 180:sc= 0.226 USER MOD Single : A1124 LYS NZ :NH3+ -167:sc= -0.0176 (180deg=-0.183) USER MOD Single : A1125 ASN : amide:sc= 0 X(o=0,f=0.018) USER MOD Single : A1128 CYS SG : rot -51:sc= -0.189 USER MOD Single : A1130 THR OG1 : rot 10:sc= 0.996 USER MOD Single : A1132 ASN : amide:sc= 0.846 K(o=0.85,f=-0.032) USER MOD Single : A1138 SER OG : rot -96:sc= 0.835 USER MOD Single : A1141 LYS NZ :NH3+ 170:sc=-0.00382 (180deg=-0.102) USER MOD ----------------------------------------------------------------- ATOM 80 N CYS A1109 13.677 1.999 0.066 1.00 0.72 N ATOM 81 CA CYS A1109 13.144 1.894 -1.284 1.00 0.49 C ATOM 82 C CYS A1109 13.315 3.204 -2.051 1.00 0.46 C ATOM 83 O CYS A1109 13.782 4.207 -1.504 1.00 0.62 O ATOM 84 CB CYS A1109 11.664 1.501 -1.241 1.00 0.33 C ATOM 85 SG CYS A1109 11.324 -0.007 -0.275 1.00 0.47 S ATOM 0 HA CYS A1109 13.706 1.119 -1.806 1.00 0.49 H new ATOM 0 HB2 CYS A1109 11.092 2.327 -0.819 1.00 0.33 H new ATOM 0 HB3 CYS A1109 11.308 1.355 -2.261 1.00 0.33 H new ATOM 90 N LEU A1110 12.947 3.181 -3.322 1.00 0.34 N ATOM 91 CA LEU A1110 13.021 4.357 -4.179 1.00 0.32 C ATOM 92 C LEU A1110 12.128 5.469 -3.640 1.00 0.29 C ATOM 93 O LEU A1110 11.207 5.205 -2.863 1.00 0.30 O ATOM 94 CB LEU A1110 12.548 3.972 -5.578 1.00 0.28 C ATOM 95 CG LEU A1110 13.191 4.696 -6.753 1.00 0.38 C ATOM 96 CD1 LEU A1110 14.691 4.448 -6.787 1.00 0.52 C ATOM 97 CD2 LEU A1110 12.540 4.229 -8.047 1.00 0.39 C ATOM 0 H LEU A1110 12.589 2.348 -3.790 1.00 0.34 H new ATOM 0 HA LEU A1110 14.050 4.716 -4.206 1.00 0.32 H new ATOM 0 HB2 LEU A1110 12.714 2.903 -5.708 1.00 0.28 H new ATOM 0 HB3 LEU A1110 11.472 4.136 -5.628 1.00 0.28 H new ATOM 0 HG LEU A1110 13.036 5.769 -6.639 1.00 0.38 H new ATOM 0 HD11 LEU A1110 15.128 4.975 -7.635 1.00 0.52 H new ATOM 0 HD12 LEU A1110 15.141 4.811 -5.863 1.00 0.52 H new ATOM 0 HD13 LEU A1110 14.881 3.379 -6.887 1.00 0.52 H new ATOM 0 HD21 LEU A1110 12.997 4.745 -8.891 1.00 0.39 H new ATOM 0 HD22 LEU A1110 12.682 3.154 -8.158 1.00 0.39 H new ATOM 0 HD23 LEU A1110 11.474 4.453 -8.019 1.00 0.39 H new ATOM 109 N ASP A1111 12.378 6.702 -4.055 1.00 0.35 N ATOM 110 CA ASP A1111 11.508 7.813 -3.677 1.00 0.38 C ATOM 111 C ASP A1111 10.100 7.565 -4.194 1.00 0.32 C ATOM 112 O ASP A1111 9.115 7.842 -3.513 1.00 0.42 O ATOM 113 CB ASP A1111 12.030 9.141 -4.229 1.00 0.51 C ATOM 114 CG ASP A1111 13.207 9.685 -3.450 1.00 1.37 C ATOM 115 OD1 ASP A1111 14.325 9.147 -3.593 1.00 1.53 O ATOM 116 OD2 ASP A1111 13.022 10.671 -2.701 1.00 2.32 O ATOM 0 H ASP A1111 13.167 6.960 -4.648 1.00 0.35 H new ATOM 0 HA ASP A1111 11.496 7.876 -2.589 1.00 0.38 H new ATOM 0 HB2 ASP A1111 12.322 9.005 -5.270 1.00 0.51 H new ATOM 0 HB3 ASP A1111 11.224 9.875 -4.217 1.00 0.51 H new ATOM 121 N THR A1112 10.019 7.016 -5.397 1.00 0.28 N ATOM 122 CA THR A1112 8.742 6.718 -6.017 1.00 0.31 C ATOM 123 C THR A1112 8.314 5.277 -5.751 1.00 0.24 C ATOM 124 O THR A1112 7.351 4.786 -6.342 1.00 0.30 O ATOM 125 CB THR A1112 8.795 6.972 -7.531 1.00 0.42 C ATOM 126 OG1 THR A1112 9.995 6.409 -8.078 1.00 0.45 O ATOM 127 CG2 THR A1112 8.750 8.462 -7.828 1.00 0.52 C ATOM 0 H THR A1112 10.830 6.768 -5.964 1.00 0.28 H new ATOM 0 HA THR A1112 8.004 7.385 -5.571 1.00 0.31 H new ATOM 0 HB THR A1112 7.927 6.498 -7.990 1.00 0.42 H new ATOM 0 HG1 THR A1112 10.022 6.573 -9.044 1.00 0.45 H new ATOM 0 HG21 THR A1112 8.789 8.619 -8.906 1.00 0.52 H new ATOM 0 HG22 THR A1112 7.826 8.884 -7.432 1.00 0.52 H new ATOM 0 HG23 THR A1112 9.603 8.952 -7.359 1.00 0.52 H new ATOM 135 N GLN A1113 9.035 4.591 -4.870 1.00 0.18 N ATOM 136 CA GLN A1113 8.641 3.261 -4.457 1.00 0.17 C ATOM 137 C GLN A1113 8.007 3.268 -3.080 1.00 0.17 C ATOM 138 O GLN A1113 8.217 4.180 -2.276 1.00 0.23 O ATOM 139 CB GLN A1113 9.824 2.306 -4.467 1.00 0.17 C ATOM 140 CG GLN A1113 10.181 1.820 -5.856 1.00 0.23 C ATOM 141 CD GLN A1113 11.261 0.758 -5.844 1.00 0.35 C ATOM 142 OE1 GLN A1113 12.111 0.724 -4.951 1.00 1.02 O ATOM 143 NE2 GLN A1113 11.241 -0.109 -6.839 1.00 0.67 N ATOM 0 H GLN A1113 9.890 4.937 -4.434 1.00 0.18 H new ATOM 0 HA GLN A1113 7.901 2.915 -5.179 1.00 0.17 H new ATOM 0 HB2 GLN A1113 10.689 2.804 -4.029 1.00 0.17 H new ATOM 0 HB3 GLN A1113 9.596 1.448 -3.835 1.00 0.17 H new ATOM 0 HG2 GLN A1113 9.289 1.419 -6.337 1.00 0.23 H new ATOM 0 HG3 GLN A1113 10.515 2.665 -6.458 1.00 0.23 H new ATOM 0 HE21 GLN A1113 10.519 -0.045 -7.557 1.00 0.67 H new ATOM 0 HE22 GLN A1113 11.947 -0.843 -6.890 1.00 0.67 H new ATOM 152 N TYR A1114 7.225 2.241 -2.833 1.00 0.15 N ATOM 153 CA TYR A1114 6.557 2.055 -1.561 1.00 0.16 C ATOM 154 C TYR A1114 7.160 0.862 -0.833 1.00 0.15 C ATOM 155 O TYR A1114 7.693 -0.053 -1.462 1.00 0.15 O ATOM 156 CB TYR A1114 5.065 1.834 -1.798 1.00 0.18 C ATOM 157 CG TYR A1114 4.257 1.576 -0.549 1.00 0.22 C ATOM 158 CD1 TYR A1114 3.954 2.612 0.326 1.00 0.33 C ATOM 159 CD2 TYR A1114 3.798 0.306 -0.245 1.00 0.21 C ATOM 160 CE1 TYR A1114 3.214 2.387 1.468 1.00 0.39 C ATOM 161 CE2 TYR A1114 3.056 0.071 0.896 1.00 0.26 C ATOM 162 CZ TYR A1114 2.773 1.086 1.748 1.00 0.34 C ATOM 163 OH TYR A1114 2.018 0.891 2.885 1.00 0.41 O ATOM 0 H TYR A1114 7.032 1.505 -3.513 1.00 0.15 H new ATOM 0 HA TYR A1114 6.690 2.944 -0.944 1.00 0.16 H new ATOM 0 HB2 TYR A1114 4.658 2.710 -2.303 1.00 0.18 H new ATOM 0 HB3 TYR A1114 4.940 0.989 -2.475 1.00 0.18 H new ATOM 0 HD1 TYR A1114 4.304 3.610 0.108 1.00 0.33 H new ATOM 0 HD2 TYR A1114 4.024 -0.514 -0.911 1.00 0.21 H new ATOM 0 HE1 TYR A1114 2.978 3.201 2.137 1.00 0.39 H new ATOM 0 HE2 TYR A1114 2.700 -0.926 1.110 1.00 0.26 H new ATOM 0 HH TYR A1114 1.777 -0.056 2.959 1.00 0.41 H new ATOM 173 N THR A1115 7.061 0.876 0.481 1.00 0.18 N ATOM 174 CA THR A1115 7.610 -0.185 1.305 1.00 0.20 C ATOM 175 C THR A1115 6.483 -1.057 1.854 1.00 0.23 C ATOM 176 O THR A1115 5.794 -0.669 2.800 1.00 0.31 O ATOM 177 CB THR A1115 8.424 0.395 2.477 1.00 0.26 C ATOM 178 OG1 THR A1115 9.234 1.485 2.011 1.00 0.30 O ATOM 179 CG2 THR A1115 9.318 -0.668 3.101 1.00 0.27 C ATOM 0 H THR A1115 6.600 1.619 1.007 1.00 0.18 H new ATOM 0 HA THR A1115 8.271 -0.789 0.683 1.00 0.20 H new ATOM 0 HB THR A1115 7.725 0.749 3.235 1.00 0.26 H new ATOM 0 HG1 THR A1115 9.884 1.153 1.357 1.00 0.30 H new ATOM 0 HG21 THR A1115 9.881 -0.231 3.926 1.00 0.27 H new ATOM 0 HG22 THR A1115 8.703 -1.487 3.475 1.00 0.27 H new ATOM 0 HG23 THR A1115 10.010 -1.048 2.350 1.00 0.27 H new ATOM 187 N CYS A1116 6.288 -2.218 1.240 1.00 0.26 N ATOM 188 CA CYS A1116 5.229 -3.135 1.645 1.00 0.34 C ATOM 189 C CYS A1116 5.497 -3.716 3.031 1.00 0.40 C ATOM 190 O CYS A1116 6.583 -3.530 3.586 1.00 0.37 O ATOM 191 CB CYS A1116 5.096 -4.274 0.635 1.00 0.45 C ATOM 192 SG CYS A1116 4.872 -3.730 -1.090 1.00 0.65 S ATOM 0 H CYS A1116 6.852 -2.548 0.457 1.00 0.26 H new ATOM 0 HA CYS A1116 4.299 -2.568 1.680 1.00 0.34 H new ATOM 0 HB2 CYS A1116 5.986 -4.900 0.693 1.00 0.45 H new ATOM 0 HB3 CYS A1116 4.249 -4.898 0.919 1.00 0.45 H new ATOM 197 N ASP A1117 4.518 -4.432 3.570 1.00 0.56 N ATOM 198 CA ASP A1117 4.605 -5.001 4.916 1.00 0.69 C ATOM 199 C ASP A1117 5.889 -5.807 5.108 1.00 0.65 C ATOM 200 O ASP A1117 6.594 -5.636 6.100 1.00 0.71 O ATOM 201 CB ASP A1117 3.380 -5.878 5.187 1.00 0.93 C ATOM 202 CG ASP A1117 3.432 -6.576 6.532 1.00 1.83 C ATOM 203 OD1 ASP A1117 3.500 -5.880 7.566 1.00 2.62 O ATOM 204 OD2 ASP A1117 3.373 -7.824 6.565 1.00 2.09 O ATOM 0 H ASP A1117 3.641 -4.636 3.090 1.00 0.56 H new ATOM 0 HA ASP A1117 4.627 -4.177 5.630 1.00 0.69 H new ATOM 0 HB2 ASP A1117 2.482 -5.262 5.139 1.00 0.93 H new ATOM 0 HB3 ASP A1117 3.295 -6.627 4.399 1.00 0.93 H new ATOM 209 N ASN A1118 6.211 -6.651 4.138 1.00 0.69 N ATOM 210 CA ASN A1118 7.400 -7.495 4.225 1.00 0.75 C ATOM 211 C ASN A1118 8.607 -6.828 3.572 1.00 0.59 C ATOM 212 O ASN A1118 9.459 -7.499 2.989 1.00 0.65 O ATOM 213 CB ASN A1118 7.144 -8.860 3.580 1.00 0.98 C ATOM 214 CG ASN A1118 6.220 -9.730 4.409 1.00 1.77 C ATOM 215 OD1 ASN A1118 6.668 -10.482 5.275 1.00 2.75 O ATOM 216 ND2 ASN A1118 4.925 -9.643 4.147 1.00 2.02 N ATOM 0 H ASN A1118 5.669 -6.771 3.283 1.00 0.69 H new ATOM 0 HA ASN A1118 7.621 -7.639 5.283 1.00 0.75 H new ATOM 0 HB2 ASN A1118 6.710 -8.715 2.591 1.00 0.98 H new ATOM 0 HB3 ASN A1118 8.094 -9.376 3.439 1.00 0.98 H new ATOM 0 HD21 ASN A1118 4.259 -10.211 4.671 1.00 2.02 H new ATOM 0 HD22 ASN A1118 4.593 -9.008 3.421 1.00 2.02 H new ATOM 223 N HIS A1119 8.662 -5.501 3.665 1.00 0.46 N ATOM 224 CA HIS A1119 9.806 -4.716 3.189 1.00 0.41 C ATOM 225 C HIS A1119 9.999 -4.846 1.677 1.00 0.44 C ATOM 226 O HIS A1119 11.117 -4.730 1.177 1.00 0.79 O ATOM 227 CB HIS A1119 11.098 -5.128 3.911 1.00 0.51 C ATOM 228 CG HIS A1119 11.057 -4.947 5.399 1.00 0.63 C ATOM 229 ND1 HIS A1119 11.433 -5.931 6.288 1.00 0.94 N ATOM 230 CD2 HIS A1119 10.695 -3.882 6.154 1.00 0.78 C ATOM 231 CE1 HIS A1119 11.306 -5.481 7.520 1.00 1.05 C ATOM 232 NE2 HIS A1119 10.860 -4.241 7.468 1.00 0.93 N ATOM 0 H HIS A1119 7.916 -4.937 4.072 1.00 0.46 H new ATOM 0 HA HIS A1119 9.586 -3.673 3.417 1.00 0.41 H new ATOM 0 HB2 HIS A1119 11.306 -6.175 3.690 1.00 0.51 H new ATOM 0 HB3 HIS A1119 11.927 -4.546 3.508 1.00 0.51 H new ATOM 0 HD2 HIS A1119 10.342 -2.928 5.790 1.00 0.78 H new ATOM 0 HE1 HIS A1119 11.529 -6.034 8.420 1.00 1.05 H new ATOM 0 HE2 HIS A1119 10.669 -3.646 8.274 1.00 0.93 H new ATOM 241 N GLN A1120 8.914 -5.084 0.950 1.00 0.40 N ATOM 242 CA GLN A1120 8.983 -5.179 -0.504 1.00 0.38 C ATOM 243 C GLN A1120 8.822 -3.797 -1.122 1.00 0.29 C ATOM 244 O GLN A1120 7.863 -3.088 -0.832 1.00 0.39 O ATOM 245 CB GLN A1120 7.901 -6.131 -1.029 1.00 0.49 C ATOM 246 CG GLN A1120 7.851 -6.262 -2.548 1.00 0.50 C ATOM 247 CD GLN A1120 9.120 -6.847 -3.139 1.00 1.05 C ATOM 248 OE1 GLN A1120 10.029 -5.989 -3.576 1.00 1.91 O flip ATOM 249 NE2 GLN A1120 9.268 -8.063 -3.234 1.00 1.51 N flip ATOM 0 H GLN A1120 7.981 -5.214 1.340 1.00 0.40 H new ATOM 0 HA GLN A1120 9.957 -5.579 -0.786 1.00 0.38 H new ATOM 0 HB2 GLN A1120 8.065 -7.119 -0.598 1.00 0.49 H new ATOM 0 HB3 GLN A1120 6.929 -5.786 -0.675 1.00 0.49 H new ATOM 0 HG2 GLN A1120 7.005 -6.892 -2.824 1.00 0.50 H new ATOM 0 HG3 GLN A1120 7.673 -5.280 -2.985 1.00 0.50 H new ATOM 0 HE21 GLN A1120 8.546 -8.693 -2.886 1.00 1.51 H new ATOM 0 HE22 GLN A1120 10.113 -8.442 -3.661 1.00 1.51 H new ATOM 258 N CYS A1121 9.777 -3.407 -1.946 1.00 0.21 N ATOM 259 CA CYS A1121 9.723 -2.116 -2.613 1.00 0.21 C ATOM 260 C CYS A1121 8.963 -2.220 -3.935 1.00 0.20 C ATOM 261 O CYS A1121 9.500 -2.706 -4.932 1.00 0.34 O ATOM 262 CB CYS A1121 11.138 -1.591 -2.864 1.00 0.34 C ATOM 263 SG CYS A1121 12.174 -1.494 -1.365 1.00 0.42 S ATOM 0 H CYS A1121 10.601 -3.965 -2.171 1.00 0.21 H new ATOM 0 HA CYS A1121 9.194 -1.418 -1.964 1.00 0.21 H new ATOM 0 HB2 CYS A1121 11.630 -2.237 -3.591 1.00 0.34 H new ATOM 0 HB3 CYS A1121 11.072 -0.599 -3.312 1.00 0.34 H new ATOM 268 N ILE A1122 7.708 -1.792 -3.929 1.00 0.15 N ATOM 269 CA ILE A1122 6.914 -1.732 -5.151 1.00 0.14 C ATOM 270 C ILE A1122 6.828 -0.295 -5.637 1.00 0.14 C ATOM 271 O ILE A1122 7.255 0.619 -4.944 1.00 0.18 O ATOM 272 CB ILE A1122 5.479 -2.264 -4.958 1.00 0.14 C ATOM 273 CG1 ILE A1122 4.733 -1.428 -3.916 1.00 0.13 C ATOM 274 CG2 ILE A1122 5.504 -3.732 -4.560 1.00 0.19 C ATOM 275 CD1 ILE A1122 3.243 -1.681 -3.890 1.00 0.17 C ATOM 0 H ILE A1122 7.216 -1.481 -3.091 1.00 0.15 H new ATOM 0 HA ILE A1122 7.416 -2.367 -5.881 1.00 0.14 H new ATOM 0 HB ILE A1122 4.947 -2.179 -5.905 1.00 0.14 H new ATOM 0 HG12 ILE A1122 5.146 -1.639 -2.930 1.00 0.13 H new ATOM 0 HG13 ILE A1122 4.910 -0.371 -4.116 1.00 0.13 H new ATOM 0 HG21 ILE A1122 4.483 -4.091 -4.428 1.00 0.19 H new ATOM 0 HG22 ILE A1122 5.994 -4.313 -5.341 1.00 0.19 H new ATOM 0 HG23 ILE A1122 6.052 -3.846 -3.625 1.00 0.19 H new ATOM 0 HD11 ILE A1122 2.781 -1.054 -3.128 1.00 0.17 H new ATOM 0 HD12 ILE A1122 2.816 -1.442 -4.864 1.00 0.17 H new ATOM 0 HD13 ILE A1122 3.056 -2.730 -3.659 1.00 0.17 H new ATOM 287 N SER A1123 6.276 -0.096 -6.816 1.00 0.16 N ATOM 288 CA SER A1123 6.060 1.245 -7.330 1.00 0.17 C ATOM 289 C SER A1123 4.890 1.894 -6.605 1.00 0.15 C ATOM 290 O SER A1123 3.906 1.231 -6.276 1.00 0.17 O ATOM 291 CB SER A1123 5.777 1.202 -8.832 1.00 0.24 C ATOM 292 OG SER A1123 5.404 2.484 -9.316 1.00 0.33 O ATOM 0 H SER A1123 5.968 -0.844 -7.438 1.00 0.16 H new ATOM 0 HA SER A1123 6.962 1.833 -7.160 1.00 0.17 H new ATOM 0 HB2 SER A1123 6.663 0.852 -9.363 1.00 0.24 H new ATOM 0 HB3 SER A1123 4.980 0.486 -9.035 1.00 0.24 H new ATOM 0 HG SER A1123 5.229 2.432 -10.279 1.00 0.33 H new ATOM 298 N LYS A1124 4.993 3.197 -6.360 1.00 0.17 N ATOM 299 CA LYS A1124 3.910 3.934 -5.727 1.00 0.19 C ATOM 300 C LYS A1124 2.693 4.006 -6.647 1.00 0.22 C ATOM 301 O LYS A1124 1.591 4.326 -6.202 1.00 0.25 O ATOM 302 CB LYS A1124 4.357 5.342 -5.328 1.00 0.23 C ATOM 303 CG LYS A1124 5.170 5.376 -4.044 1.00 0.25 C ATOM 304 CD LYS A1124 5.541 6.799 -3.658 1.00 0.25 C ATOM 305 CE LYS A1124 6.298 6.842 -2.340 1.00 0.30 C ATOM 306 NZ LYS A1124 5.464 6.380 -1.201 1.00 1.24 N ATOM 0 H LYS A1124 5.812 3.760 -6.590 1.00 0.17 H new ATOM 0 HA LYS A1124 3.630 3.397 -4.821 1.00 0.19 H new ATOM 0 HB2 LYS A1124 4.950 5.770 -6.136 1.00 0.23 H new ATOM 0 HB3 LYS A1124 3.477 5.974 -5.209 1.00 0.23 H new ATOM 0 HG2 LYS A1124 4.598 4.916 -3.238 1.00 0.25 H new ATOM 0 HG3 LYS A1124 6.076 4.784 -4.170 1.00 0.25 H new ATOM 0 HD2 LYS A1124 6.152 7.242 -4.444 1.00 0.25 H new ATOM 0 HD3 LYS A1124 4.637 7.403 -3.579 1.00 0.25 H new ATOM 0 HE2 LYS A1124 7.188 6.218 -2.413 1.00 0.30 H new ATOM 0 HE3 LYS A1124 6.637 7.860 -2.151 1.00 0.30 H new ATOM 0 HZ1 LYS A1124 5.931 6.629 -0.306 1.00 1.24 H new ATOM 0 HZ2 LYS A1124 4.532 6.839 -1.245 1.00 1.24 H new ATOM 0 HZ3 LYS A1124 5.345 5.348 -1.254 1.00 1.24 H new ATOM 320 N ASN A1125 2.893 3.700 -7.931 1.00 0.24 N ATOM 321 CA ASN A1125 1.778 3.615 -8.876 1.00 0.28 C ATOM 322 C ASN A1125 0.978 2.344 -8.638 1.00 0.26 C ATOM 323 O ASN A1125 -0.135 2.193 -9.134 1.00 0.32 O ATOM 324 CB ASN A1125 2.269 3.636 -10.327 1.00 0.36 C ATOM 325 CG ASN A1125 2.847 4.974 -10.741 1.00 1.03 C ATOM 326 OD1 ASN A1125 4.044 5.211 -10.603 1.00 1.75 O ATOM 327 ND2 ASN A1125 2.002 5.857 -11.249 1.00 1.69 N ATOM 0 H ASN A1125 3.809 3.508 -8.337 1.00 0.24 H new ATOM 0 HA ASN A1125 1.144 4.486 -8.711 1.00 0.28 H new ATOM 0 HB2 ASN A1125 3.027 2.864 -10.459 1.00 0.36 H new ATOM 0 HB3 ASN A1125 1.440 3.385 -10.988 1.00 0.36 H new ATOM 0 HD21 ASN A1125 2.338 6.774 -11.543 1.00 1.69 H new ATOM 0 HD22 ASN A1125 1.015 5.620 -11.347 1.00 1.69 H new ATOM 334 N TRP A1126 1.554 1.429 -7.871 1.00 0.22 N ATOM 335 CA TRP A1126 0.920 0.147 -7.602 1.00 0.22 C ATOM 336 C TRP A1126 0.190 0.171 -6.268 1.00 0.20 C ATOM 337 O TRP A1126 -0.567 -0.738 -5.952 1.00 0.26 O ATOM 338 CB TRP A1126 1.961 -0.973 -7.587 1.00 0.25 C ATOM 339 CG TRP A1126 2.631 -1.208 -8.908 1.00 0.31 C ATOM 340 CD1 TRP A1126 2.360 -0.585 -10.092 1.00 0.37 C ATOM 341 CD2 TRP A1126 3.681 -2.142 -9.180 1.00 0.38 C ATOM 342 NE1 TRP A1126 3.182 -1.066 -11.078 1.00 0.45 N ATOM 343 CE2 TRP A1126 4.003 -2.025 -10.543 1.00 0.45 C ATOM 344 CE3 TRP A1126 4.385 -3.064 -8.401 1.00 0.44 C ATOM 345 CZ2 TRP A1126 4.996 -2.793 -11.145 1.00 0.54 C ATOM 346 CZ3 TRP A1126 5.370 -3.827 -8.997 1.00 0.55 C ATOM 347 CH2 TRP A1126 5.668 -3.687 -10.357 1.00 0.58 C ATOM 0 H TRP A1126 2.462 1.552 -7.423 1.00 0.22 H new ATOM 0 HA TRP A1126 0.199 -0.039 -8.398 1.00 0.22 H new ATOM 0 HB2 TRP A1126 2.722 -0.736 -6.843 1.00 0.25 H new ATOM 0 HB3 TRP A1126 1.479 -1.897 -7.267 1.00 0.25 H new ATOM 0 HD1 TRP A1126 1.607 0.177 -10.232 1.00 0.37 H new ATOM 0 HE1 TRP A1126 3.183 -0.760 -12.051 1.00 0.45 H new ATOM 0 HE3 TRP A1126 4.163 -3.178 -7.350 1.00 0.44 H new ATOM 0 HZ2 TRP A1126 5.227 -2.687 -12.195 1.00 0.54 H new ATOM 0 HZ3 TRP A1126 5.919 -4.543 -8.404 1.00 0.55 H new ATOM 0 HH2 TRP A1126 6.445 -4.297 -10.794 1.00 0.58 H new ATOM 358 N VAL A1127 0.428 1.209 -5.488 1.00 0.19 N ATOM 359 CA VAL A1127 -0.175 1.322 -4.165 1.00 0.18 C ATOM 360 C VAL A1127 -1.651 1.663 -4.260 1.00 0.19 C ATOM 361 O VAL A1127 -2.025 2.714 -4.793 1.00 0.23 O ATOM 362 CB VAL A1127 0.542 2.382 -3.310 1.00 0.21 C ATOM 363 CG1 VAL A1127 -0.090 2.493 -1.927 1.00 0.24 C ATOM 364 CG2 VAL A1127 2.015 2.048 -3.195 1.00 0.24 C ATOM 0 H VAL A1127 1.034 1.988 -5.744 1.00 0.19 H new ATOM 0 HA VAL A1127 -0.067 0.350 -3.683 1.00 0.18 H new ATOM 0 HB VAL A1127 0.436 3.348 -3.804 1.00 0.21 H new ATOM 0 HG11 VAL A1127 0.437 3.249 -1.346 1.00 0.24 H new ATOM 0 HG12 VAL A1127 -1.137 2.777 -2.027 1.00 0.24 H new ATOM 0 HG13 VAL A1127 -0.022 1.532 -1.418 1.00 0.24 H new ATOM 0 HG21 VAL A1127 2.513 2.804 -2.588 1.00 0.24 H new ATOM 0 HG22 VAL A1127 2.131 1.071 -2.725 1.00 0.24 H new ATOM 0 HG23 VAL A1127 2.462 2.028 -4.189 1.00 0.24 H new ATOM 374 N CYS A1128 -2.477 0.758 -3.743 1.00 0.19 N ATOM 375 CA CYS A1128 -3.924 0.915 -3.771 1.00 0.26 C ATOM 376 C CYS A1128 -4.400 1.041 -5.213 1.00 0.27 C ATOM 377 O CYS A1128 -5.056 2.011 -5.600 1.00 0.37 O ATOM 378 CB CYS A1128 -4.366 2.121 -2.932 1.00 0.32 C ATOM 379 SG CYS A1128 -6.177 2.365 -2.859 1.00 0.58 S ATOM 0 H CYS A1128 -2.161 -0.102 -3.294 1.00 0.19 H new ATOM 0 HA CYS A1128 -4.382 0.030 -3.329 1.00 0.26 H new ATOM 0 HB2 CYS A1128 -3.986 2.001 -1.917 1.00 0.32 H new ATOM 0 HB3 CYS A1128 -3.906 3.021 -3.340 1.00 0.32 H new ATOM 0 HG CYS A1128 -6.664 2.362 -4.064 1.00 0.58 H new ATOM 384 N ASP A1129 -4.029 0.059 -6.013 1.00 0.25 N ATOM 385 CA ASP A1129 -4.444 0.008 -7.404 1.00 0.30 C ATOM 386 C ASP A1129 -5.376 -1.176 -7.607 1.00 0.37 C ATOM 387 O ASP A1129 -5.651 -1.584 -8.737 1.00 0.41 O ATOM 388 CB ASP A1129 -3.226 -0.090 -8.331 1.00 0.31 C ATOM 389 CG ASP A1129 -2.613 -1.478 -8.379 1.00 0.35 C ATOM 390 OD1 ASP A1129 -2.423 -2.097 -7.308 1.00 0.31 O ATOM 391 OD2 ASP A1129 -2.302 -1.945 -9.494 1.00 0.46 O ATOM 0 H ASP A1129 -3.437 -0.719 -5.722 1.00 0.25 H new ATOM 0 HA ASP A1129 -4.975 0.926 -7.654 1.00 0.30 H new ATOM 0 HB2 ASP A1129 -3.521 0.203 -9.338 1.00 0.31 H new ATOM 0 HB3 ASP A1129 -2.469 0.622 -8.001 1.00 0.31 H new ATOM 396 N THR A1130 -5.847 -1.715 -6.480 1.00 0.45 N ATOM 397 CA THR A1130 -6.750 -2.864 -6.430 1.00 0.56 C ATOM 398 C THR A1130 -6.154 -4.077 -7.142 1.00 0.61 C ATOM 399 O THR A1130 -6.878 -4.929 -7.665 1.00 0.73 O ATOM 400 CB THR A1130 -8.167 -2.544 -6.978 1.00 0.59 C ATOM 401 OG1 THR A1130 -8.123 -2.131 -8.349 1.00 0.56 O ATOM 402 CG2 THR A1130 -8.824 -1.453 -6.147 1.00 0.65 C ATOM 0 H THR A1130 -5.605 -1.355 -5.557 1.00 0.45 H new ATOM 0 HA THR A1130 -6.868 -3.109 -5.374 1.00 0.56 H new ATOM 0 HB THR A1130 -8.753 -3.461 -6.912 1.00 0.59 H new ATOM 0 HG1 THR A1130 -7.223 -2.279 -8.707 1.00 0.56 H new ATOM 0 HG21 THR A1130 -9.816 -1.241 -6.545 1.00 0.65 H new ATOM 0 HG22 THR A1130 -8.911 -1.786 -5.113 1.00 0.65 H new ATOM 0 HG23 THR A1130 -8.216 -0.549 -6.187 1.00 0.65 H new ATOM 410 N ASP A1131 -4.830 -4.155 -7.140 1.00 0.59 N ATOM 411 CA ASP A1131 -4.125 -5.277 -7.742 1.00 0.69 C ATOM 412 C ASP A1131 -3.021 -5.748 -6.804 1.00 0.67 C ATOM 413 O ASP A1131 -2.375 -4.936 -6.130 1.00 0.53 O ATOM 414 CB ASP A1131 -3.545 -4.878 -9.102 1.00 0.75 C ATOM 415 CG ASP A1131 -3.162 -6.080 -9.941 1.00 0.92 C ATOM 416 OD1 ASP A1131 -4.068 -6.803 -10.418 1.00 1.21 O ATOM 417 OD2 ASP A1131 -1.951 -6.304 -10.139 1.00 0.92 O ATOM 0 H ASP A1131 -4.220 -3.450 -6.726 1.00 0.59 H new ATOM 0 HA ASP A1131 -4.827 -6.096 -7.902 1.00 0.69 H new ATOM 0 HB2 ASP A1131 -4.276 -4.278 -9.644 1.00 0.75 H new ATOM 0 HB3 ASP A1131 -2.667 -4.250 -8.950 1.00 0.75 H new ATOM 422 N ASN A1132 -2.816 -7.057 -6.748 1.00 0.94 N ATOM 423 CA ASN A1132 -1.875 -7.652 -5.805 1.00 1.00 C ATOM 424 C ASN A1132 -0.432 -7.506 -6.284 1.00 0.91 C ATOM 425 O ASN A1132 -0.054 -8.044 -7.325 1.00 1.06 O ATOM 426 CB ASN A1132 -2.205 -9.131 -5.597 1.00 1.29 C ATOM 427 CG ASN A1132 -1.256 -9.807 -4.630 1.00 1.72 C ATOM 428 OD1 ASN A1132 -0.208 -10.316 -5.024 1.00 2.58 O ATOM 429 ND2 ASN A1132 -1.616 -9.817 -3.359 1.00 2.07 N ATOM 0 H ASN A1132 -3.291 -7.732 -7.348 1.00 0.94 H new ATOM 0 HA ASN A1132 -1.972 -7.120 -4.859 1.00 1.00 H new ATOM 0 HB2 ASN A1132 -3.225 -9.223 -5.224 1.00 1.29 H new ATOM 0 HB3 ASN A1132 -2.169 -9.646 -6.557 1.00 1.29 H new ATOM 0 HD21 ASN A1132 -1.016 -10.259 -2.662 1.00 2.07 H new ATOM 0 HD22 ASN A1132 -2.494 -9.383 -3.074 1.00 2.07 H new ATOM 436 N ASP A1133 0.361 -6.775 -5.512 1.00 0.86 N ATOM 437 CA ASP A1133 1.775 -6.568 -5.821 1.00 0.77 C ATOM 438 C ASP A1133 2.644 -6.777 -4.583 1.00 0.78 C ATOM 439 O ASP A1133 3.724 -7.358 -4.675 1.00 1.28 O ATOM 440 CB ASP A1133 2.012 -5.168 -6.408 1.00 0.67 C ATOM 441 CG ASP A1133 0.916 -4.194 -6.047 1.00 0.58 C ATOM 442 OD1 ASP A1133 0.662 -3.982 -4.848 1.00 1.00 O ATOM 443 OD2 ASP A1133 0.321 -3.592 -6.951 1.00 1.09 O ATOM 0 H ASP A1133 0.048 -6.311 -4.659 1.00 0.86 H new ATOM 0 HA ASP A1133 2.060 -7.308 -6.569 1.00 0.77 H new ATOM 0 HB2 ASP A1133 2.967 -4.784 -6.049 1.00 0.67 H new ATOM 0 HB3 ASP A1133 2.086 -5.241 -7.493 1.00 0.67 H new ATOM 448 N CYS A1134 2.172 -6.324 -3.424 1.00 0.76 N ATOM 449 CA CYS A1134 2.908 -6.513 -2.168 1.00 0.78 C ATOM 450 C CYS A1134 2.775 -7.939 -1.625 1.00 0.85 C ATOM 451 O CYS A1134 2.738 -8.138 -0.413 1.00 1.57 O ATOM 452 CB CYS A1134 2.416 -5.535 -1.098 1.00 0.82 C ATOM 453 SG CYS A1134 2.864 -3.796 -1.386 1.00 1.16 S ATOM 0 H CYS A1134 1.288 -5.825 -3.324 1.00 0.76 H new ATOM 0 HA CYS A1134 3.957 -6.325 -2.396 1.00 0.78 H new ATOM 0 HB2 CYS A1134 1.331 -5.609 -1.030 1.00 0.82 H new ATOM 0 HB3 CYS A1134 2.817 -5.843 -0.133 1.00 0.82 H new ATOM 458 N GLY A1135 2.708 -8.928 -2.510 1.00 1.17 N ATOM 459 CA GLY A1135 2.568 -10.308 -2.076 1.00 1.22 C ATOM 460 C GLY A1135 1.174 -10.614 -1.558 1.00 1.18 C ATOM 461 O GLY A1135 0.405 -11.324 -2.204 1.00 1.68 O ATOM 0 H GLY A1135 2.748 -8.800 -3.521 1.00 1.17 H new ATOM 0 HA2 GLY A1135 2.797 -10.973 -2.909 1.00 1.22 H new ATOM 0 HA3 GLY A1135 3.297 -10.515 -1.293 1.00 1.22 H new ATOM 465 N ASP A1136 0.850 -10.080 -0.391 1.00 1.02 N ATOM 466 CA ASP A1136 -0.477 -10.242 0.189 1.00 1.11 C ATOM 467 C ASP A1136 -1.370 -9.071 -0.205 1.00 0.93 C ATOM 468 O ASP A1136 -2.485 -9.264 -0.686 1.00 1.35 O ATOM 469 CB ASP A1136 -0.393 -10.354 1.710 1.00 1.44 C ATOM 470 CG ASP A1136 -1.754 -10.442 2.368 1.00 2.10 C ATOM 471 OD1 ASP A1136 -2.321 -9.385 2.712 1.00 2.85 O ATOM 472 OD2 ASP A1136 -2.258 -11.568 2.561 1.00 2.47 O ATOM 0 H ASP A1136 1.491 -9.527 0.177 1.00 1.02 H new ATOM 0 HA ASP A1136 -0.911 -11.163 -0.199 1.00 1.11 H new ATOM 0 HB2 ASP A1136 0.190 -11.236 1.973 1.00 1.44 H new ATOM 0 HB3 ASP A1136 0.141 -9.490 2.104 1.00 1.44 H new ATOM 477 N GLY A1137 -0.863 -7.858 -0.014 1.00 0.62 N ATOM 478 CA GLY A1137 -1.591 -6.676 -0.435 1.00 0.49 C ATOM 479 C GLY A1137 -1.614 -5.591 0.624 1.00 0.36 C ATOM 480 O GLY A1137 -2.634 -4.936 0.831 1.00 0.36 O ATOM 0 H GLY A1137 0.039 -7.672 0.425 1.00 0.62 H new ATOM 0 HA2 GLY A1137 -1.138 -6.280 -1.344 1.00 0.49 H new ATOM 0 HA3 GLY A1137 -2.615 -6.955 -0.685 1.00 0.49 H new ATOM 484 N SER A1138 -0.484 -5.391 1.292 1.00 0.32 N ATOM 485 CA SER A1138 -0.386 -4.387 2.342 1.00 0.28 C ATOM 486 C SER A1138 -0.533 -2.976 1.768 1.00 0.25 C ATOM 487 O SER A1138 -0.957 -2.049 2.463 1.00 0.40 O ATOM 488 CB SER A1138 0.948 -4.532 3.075 1.00 0.33 C ATOM 489 OG SER A1138 2.040 -4.362 2.186 1.00 0.44 O ATOM 0 H SER A1138 0.377 -5.912 1.124 1.00 0.32 H new ATOM 0 HA SER A1138 -1.200 -4.545 3.050 1.00 0.28 H new ATOM 0 HB2 SER A1138 1.009 -3.795 3.876 1.00 0.33 H new ATOM 0 HB3 SER A1138 1.005 -5.515 3.542 1.00 0.33 H new ATOM 0 HG SER A1138 2.353 -5.239 1.880 1.00 0.44 H new ATOM 495 N ASP A1139 -0.198 -2.828 0.490 1.00 0.18 N ATOM 496 CA ASP A1139 -0.326 -1.552 -0.205 1.00 0.18 C ATOM 497 C ASP A1139 -1.798 -1.193 -0.375 1.00 0.20 C ATOM 498 O ASP A1139 -2.167 -0.021 -0.416 1.00 0.29 O ATOM 499 CB ASP A1139 0.339 -1.629 -1.574 1.00 0.19 C ATOM 500 CG ASP A1139 -0.476 -2.435 -2.559 1.00 0.26 C ATOM 501 OD1 ASP A1139 -0.615 -3.663 -2.367 1.00 0.33 O ATOM 502 OD2 ASP A1139 -1.007 -1.835 -3.515 1.00 0.32 O ATOM 0 H ASP A1139 0.167 -3.584 -0.090 1.00 0.18 H new ATOM 0 HA ASP A1139 0.166 -0.783 0.390 1.00 0.18 H new ATOM 0 HB2 ASP A1139 0.484 -0.621 -1.963 1.00 0.19 H new ATOM 0 HB3 ASP A1139 1.328 -2.076 -1.471 1.00 0.19 H new ATOM 507 N GLU A1140 -2.633 -2.218 -0.471 1.00 0.22 N ATOM 508 CA GLU A1140 -4.065 -2.031 -0.626 1.00 0.27 C ATOM 509 C GLU A1140 -4.731 -1.860 0.737 1.00 0.31 C ATOM 510 O GLU A1140 -5.671 -1.082 0.888 1.00 0.44 O ATOM 511 CB GLU A1140 -4.685 -3.235 -1.343 1.00 0.29 C ATOM 512 CG GLU A1140 -4.028 -3.585 -2.673 1.00 0.29 C ATOM 513 CD GLU A1140 -4.260 -2.547 -3.752 1.00 0.28 C ATOM 514 OE1 GLU A1140 -5.287 -1.843 -3.703 1.00 0.38 O ATOM 515 OE2 GLU A1140 -3.414 -2.434 -4.668 1.00 0.28 O ATOM 0 H GLU A1140 -2.338 -3.194 -0.444 1.00 0.22 H new ATOM 0 HA GLU A1140 -4.227 -1.132 -1.221 1.00 0.27 H new ATOM 0 HB2 GLU A1140 -4.629 -4.102 -0.685 1.00 0.29 H new ATOM 0 HB3 GLU A1140 -5.742 -3.034 -1.516 1.00 0.29 H new ATOM 0 HG2 GLU A1140 -2.956 -3.705 -2.519 1.00 0.29 H new ATOM 0 HG3 GLU A1140 -4.410 -4.546 -3.016 1.00 0.29 H new ATOM 522 N LYS A1141 -4.226 -2.587 1.735 1.00 0.30 N ATOM 523 CA LYS A1141 -4.859 -2.626 3.053 1.00 0.37 C ATOM 524 C LYS A1141 -4.790 -1.269 3.755 1.00 0.49 C ATOM 525 O LYS A1141 -5.710 -0.898 4.480 1.00 0.57 O ATOM 526 CB LYS A1141 -4.230 -3.718 3.938 1.00 0.47 C ATOM 527 CG LYS A1141 -2.927 -3.320 4.619 1.00 0.57 C ATOM 528 CD LYS A1141 -2.382 -4.454 5.467 1.00 0.76 C ATOM 529 CE LYS A1141 -1.091 -4.064 6.165 1.00 0.91 C ATOM 530 NZ LYS A1141 -1.294 -2.988 7.171 1.00 1.55 N ATOM 0 H LYS A1141 -3.383 -3.155 1.656 1.00 0.30 H new ATOM 0 HA LYS A1141 -5.910 -2.869 2.896 1.00 0.37 H new ATOM 0 HB2 LYS A1141 -4.951 -4.004 4.704 1.00 0.47 H new ATOM 0 HB3 LYS A1141 -4.048 -4.601 3.326 1.00 0.47 H new ATOM 0 HG2 LYS A1141 -2.191 -3.040 3.866 1.00 0.57 H new ATOM 0 HG3 LYS A1141 -3.094 -2.443 5.244 1.00 0.57 H new ATOM 0 HD2 LYS A1141 -3.125 -4.742 6.211 1.00 0.76 H new ATOM 0 HD3 LYS A1141 -2.206 -5.327 4.838 1.00 0.76 H new ATOM 0 HE2 LYS A1141 -0.667 -4.940 6.655 1.00 0.91 H new ATOM 0 HE3 LYS A1141 -0.366 -3.731 5.422 1.00 0.91 H new ATOM 0 HZ1 LYS A1141 -0.429 -2.874 7.737 1.00 1.55 H new ATOM 0 HZ2 LYS A1141 -1.510 -2.094 6.685 1.00 1.55 H new ATOM 0 HZ3 LYS A1141 -2.085 -3.242 7.796 1.00 1.55 H new ATOM 544 N ASN A1142 -3.720 -0.516 3.516 1.00 0.60 N ATOM 545 CA ASN A1142 -3.555 0.786 4.162 1.00 0.81 C ATOM 546 C ASN A1142 -4.405 1.839 3.460 1.00 0.91 C ATOM 547 O ASN A1142 -4.508 2.978 3.913 1.00 1.44 O ATOM 548 CB ASN A1142 -2.084 1.226 4.177 1.00 1.07 C ATOM 549 CG ASN A1142 -1.563 1.630 2.809 1.00 1.37 C ATOM 550 OD1 ASN A1142 -1.705 2.776 2.390 1.00 2.05 O ATOM 551 ND2 ASN A1142 -0.930 0.702 2.114 1.00 1.92 N ATOM 0 H ASN A1142 -2.961 -0.779 2.887 1.00 0.60 H new ATOM 0 HA ASN A1142 -3.888 0.685 5.195 1.00 0.81 H new ATOM 0 HB2 ASN A1142 -1.970 2.065 4.864 1.00 1.07 H new ATOM 0 HB3 ASN A1142 -1.472 0.411 4.565 1.00 1.07 H new ATOM 0 HD21 ASN A1142 -0.541 0.927 1.199 1.00 1.92 H new ATOM 0 HD22 ASN A1142 -0.831 -0.240 2.493 1.00 1.92 H new