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 Single : A1112 THR OG1 : rot 180:sc= 0.00451 USER MOD Single : A1113 GLN : amide:sc= -0.998 K(o=-1,f=-5.8!) USER MOD Single : A1114 TYR OH : rot 180:sc= 0 USER MOD Single : A1115 THR OG1 : rot -61:sc= 0.695 USER MOD Single : A1118 ASN : amide:sc= 0.798 K(o=0.8,f=-1.2) USER MOD Single : A1119 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A1120 GLN : amide:sc= -0.79 K(o=-0.79,f=-0.01) USER MOD Single : A1123 SER OG : rot 180:sc= 0.165 USER MOD Single : A1124 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.071) USER MOD Single : A1125 ASN : amide:sc= -0.346 K(o=-0.35,f=-3.1!) USER MOD Single : A1128 CYS SG : rot 180:sc= 0 USER MOD Single : A1130 THR OG1 : rot -4:sc= 1.11 USER MOD Single : A1132 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A1138 SER OG : rot -6:sc= 1.23 USER MOD Single : A1141 LYS NZ :NH3+ 167:sc= -0.0356 (180deg=-0.212) USER MOD Single : A1142 ASN : amide:sc= 0.0957 X(o=0.096,f=0) USER MOD ----------------------------------------------------------------- ATOM 80 N CYS A1109 13.417 1.661 0.084 1.00 0.72 N ATOM 81 CA CYS A1109 13.057 1.485 -1.316 1.00 0.49 C ATOM 82 C CYS A1109 13.405 2.732 -2.132 1.00 0.46 C ATOM 83 O CYS A1109 14.125 3.619 -1.660 1.00 0.62 O ATOM 84 CB CYS A1109 11.569 1.157 -1.436 1.00 0.33 C ATOM 85 SG CYS A1109 11.057 -0.322 -0.500 1.00 0.47 S ATOM 0 HA CYS A1109 13.633 0.652 -1.720 1.00 0.49 H new ATOM 0 HB2 CYS A1109 10.990 2.013 -1.089 1.00 0.33 H new ATOM 0 HB3 CYS A1109 11.323 1.012 -2.488 1.00 0.33 H new ATOM 90 N LEU A1110 12.915 2.786 -3.359 1.00 0.34 N ATOM 91 CA LEU A1110 13.158 3.921 -4.238 1.00 0.32 C ATOM 92 C LEU A1110 12.412 5.154 -3.742 1.00 0.29 C ATOM 93 O LEU A1110 11.501 5.037 -2.918 1.00 0.30 O ATOM 94 CB LEU A1110 12.681 3.573 -5.643 1.00 0.28 C ATOM 95 CG LEU A1110 13.475 4.165 -6.802 1.00 0.38 C ATOM 96 CD1 LEU A1110 14.908 3.657 -6.782 1.00 0.52 C ATOM 97 CD2 LEU A1110 12.798 3.816 -8.120 1.00 0.39 C ATOM 0 H LEU A1110 12.342 2.051 -3.773 1.00 0.34 H new ATOM 0 HA LEU A1110 14.226 4.140 -4.246 1.00 0.32 H new ATOM 0 HB2 LEU A1110 12.687 2.488 -5.745 1.00 0.28 H new ATOM 0 HB3 LEU A1110 11.645 3.896 -5.740 1.00 0.28 H new ATOM 0 HG LEU A1110 13.501 5.250 -6.697 1.00 0.38 H new ATOM 0 HD11 LEU A1110 15.459 4.090 -7.617 1.00 0.52 H new ATOM 0 HD12 LEU A1110 15.383 3.945 -5.844 1.00 0.52 H new ATOM 0 HD13 LEU A1110 14.910 2.571 -6.871 1.00 0.52 H new ATOM 0 HD21 LEU A1110 13.369 4.241 -8.946 1.00 0.39 H new ATOM 0 HD22 LEU A1110 12.753 2.733 -8.230 1.00 0.39 H new ATOM 0 HD23 LEU A1110 11.787 4.224 -8.129 1.00 0.39 H new ATOM 109 N ASP A1111 12.782 6.325 -4.240 1.00 0.35 N ATOM 110 CA ASP A1111 12.079 7.555 -3.886 1.00 0.38 C ATOM 111 C ASP A1111 10.621 7.479 -4.326 1.00 0.32 C ATOM 112 O ASP A1111 9.714 7.868 -3.588 1.00 0.42 O ATOM 113 CB ASP A1111 12.761 8.768 -4.523 1.00 0.51 C ATOM 114 CG ASP A1111 11.949 10.043 -4.385 1.00 1.37 C ATOM 115 OD1 ASP A1111 11.839 10.563 -3.252 1.00 1.53 O ATOM 116 OD2 ASP A1111 11.415 10.530 -5.406 1.00 2.32 O ATOM 0 H ASP A1111 13.560 6.452 -4.887 1.00 0.35 H new ATOM 0 HA ASP A1111 12.112 7.669 -2.802 1.00 0.38 H new ATOM 0 HB2 ASP A1111 13.737 8.913 -4.061 1.00 0.51 H new ATOM 0 HB3 ASP A1111 12.935 8.567 -5.580 1.00 0.51 H new ATOM 121 N THR A1112 10.399 6.953 -5.522 1.00 0.28 N ATOM 122 CA THR A1112 9.053 6.805 -6.048 1.00 0.31 C ATOM 123 C THR A1112 8.489 5.411 -5.770 1.00 0.24 C ATOM 124 O THR A1112 7.428 5.048 -6.284 1.00 0.30 O ATOM 125 CB THR A1112 9.016 7.080 -7.562 1.00 0.42 C ATOM 126 OG1 THR A1112 10.047 6.332 -8.220 1.00 0.45 O ATOM 127 CG2 THR A1112 9.191 8.564 -7.848 1.00 0.52 C ATOM 0 H THR A1112 11.135 6.622 -6.145 1.00 0.28 H new ATOM 0 HA THR A1112 8.432 7.540 -5.536 1.00 0.31 H new ATOM 0 HB THR A1112 8.044 6.768 -7.943 1.00 0.42 H new ATOM 0 HG1 THR A1112 10.017 6.510 -9.183 1.00 0.45 H new ATOM 0 HG21 THR A1112 9.161 8.733 -8.924 1.00 0.52 H new ATOM 0 HG22 THR A1112 8.387 9.124 -7.370 1.00 0.52 H new ATOM 0 HG23 THR A1112 10.150 8.900 -7.454 1.00 0.52 H new ATOM 135 N GLN A1113 9.199 4.619 -4.973 1.00 0.18 N ATOM 136 CA GLN A1113 8.700 3.314 -4.580 1.00 0.17 C ATOM 137 C GLN A1113 8.120 3.334 -3.179 1.00 0.17 C ATOM 138 O GLN A1113 8.470 4.175 -2.349 1.00 0.23 O ATOM 139 CB GLN A1113 9.794 2.260 -4.652 1.00 0.17 C ATOM 140 CG GLN A1113 10.059 1.761 -6.058 1.00 0.23 C ATOM 141 CD GLN A1113 10.969 0.550 -6.078 1.00 0.35 C ATOM 142 OE1 GLN A1113 11.806 0.375 -5.193 1.00 1.02 O ATOM 143 NE2 GLN A1113 10.814 -0.287 -7.088 1.00 0.67 N ATOM 0 H GLN A1113 10.114 4.859 -4.591 1.00 0.18 H new ATOM 0 HA GLN A1113 7.908 3.059 -5.285 1.00 0.17 H new ATOM 0 HB2 GLN A1113 10.715 2.675 -4.242 1.00 0.17 H new ATOM 0 HB3 GLN A1113 9.516 1.416 -4.021 1.00 0.17 H new ATOM 0 HG2 GLN A1113 9.112 1.509 -6.536 1.00 0.23 H new ATOM 0 HG3 GLN A1113 10.510 2.561 -6.646 1.00 0.23 H new ATOM 0 HE21 GLN A1113 10.107 -0.102 -7.800 1.00 0.67 H new ATOM 0 HE22 GLN A1113 11.401 -1.118 -7.156 1.00 0.67 H new ATOM 152 N TYR A1114 7.236 2.390 -2.935 1.00 0.15 N ATOM 153 CA TYR A1114 6.597 2.237 -1.644 1.00 0.16 C ATOM 154 C TYR A1114 7.258 1.108 -0.879 1.00 0.15 C ATOM 155 O TYR A1114 7.749 0.146 -1.472 1.00 0.15 O ATOM 156 CB TYR A1114 5.108 1.935 -1.821 1.00 0.18 C ATOM 157 CG TYR A1114 4.338 1.760 -0.525 1.00 0.22 C ATOM 158 CD1 TYR A1114 4.116 2.831 0.328 1.00 0.33 C ATOM 159 CD2 TYR A1114 3.827 0.515 -0.163 1.00 0.21 C ATOM 160 CE1 TYR A1114 3.410 2.672 1.506 1.00 0.39 C ATOM 161 CE2 TYR A1114 3.119 0.348 1.014 1.00 0.26 C ATOM 162 CZ TYR A1114 2.915 1.430 1.843 1.00 0.34 C ATOM 163 OH TYR A1114 2.211 1.270 3.017 1.00 0.41 O ATOM 0 H TYR A1114 6.939 1.704 -3.629 1.00 0.15 H new ATOM 0 HA TYR A1114 6.704 3.167 -1.086 1.00 0.16 H new ATOM 0 HB2 TYR A1114 4.652 2.744 -2.392 1.00 0.18 H new ATOM 0 HB3 TYR A1114 5.003 1.027 -2.415 1.00 0.18 H new ATOM 0 HD1 TYR A1114 4.501 3.806 0.067 1.00 0.33 H new ATOM 0 HD2 TYR A1114 3.986 -0.334 -0.812 1.00 0.21 H new ATOM 0 HE1 TYR A1114 3.247 3.517 2.159 1.00 0.39 H new ATOM 0 HE2 TYR A1114 2.729 -0.623 1.281 1.00 0.26 H new ATOM 0 HH TYR A1114 1.931 0.335 3.105 1.00 0.41 H new ATOM 173 N THR A1115 7.265 1.236 0.427 1.00 0.18 N ATOM 174 CA THR A1115 7.809 0.213 1.293 1.00 0.20 C ATOM 175 C THR A1115 6.673 -0.492 2.023 1.00 0.23 C ATOM 176 O THR A1115 6.077 0.066 2.949 1.00 0.31 O ATOM 177 CB THR A1115 8.787 0.816 2.318 1.00 0.26 C ATOM 178 OG1 THR A1115 9.646 1.760 1.666 1.00 0.30 O ATOM 179 CG2 THR A1115 9.633 -0.271 2.965 1.00 0.27 C ATOM 0 H THR A1115 6.895 2.049 0.919 1.00 0.18 H new ATOM 0 HA THR A1115 8.356 -0.502 0.679 1.00 0.20 H new ATOM 0 HB THR A1115 8.207 1.315 3.094 1.00 0.26 H new ATOM 0 HG1 THR A1115 10.162 1.305 0.968 1.00 0.30 H new ATOM 0 HG21 THR A1115 10.316 0.180 3.685 1.00 0.27 H new ATOM 0 HG22 THR A1115 8.984 -0.981 3.476 1.00 0.27 H new ATOM 0 HG23 THR A1115 10.206 -0.791 2.198 1.00 0.27 H new ATOM 187 N CYS A1116 6.350 -1.697 1.574 1.00 0.26 N ATOM 188 CA CYS A1116 5.269 -2.475 2.168 1.00 0.34 C ATOM 189 C CYS A1116 5.560 -2.855 3.614 1.00 0.40 C ATOM 190 O CYS A1116 6.683 -2.685 4.097 1.00 0.37 O ATOM 191 CB CYS A1116 5.022 -3.743 1.359 1.00 0.45 C ATOM 192 SG CYS A1116 4.073 -3.490 -0.170 1.00 0.65 S ATOM 0 H CYS A1116 6.823 -2.159 0.797 1.00 0.26 H new ATOM 0 HA CYS A1116 4.381 -1.843 2.155 1.00 0.34 H new ATOM 0 HB2 CYS A1116 5.983 -4.190 1.105 1.00 0.45 H new ATOM 0 HB3 CYS A1116 4.493 -4.461 1.985 1.00 0.45 H new ATOM 197 N ASP A1117 4.551 -3.383 4.294 1.00 0.56 N ATOM 198 CA ASP A1117 4.709 -3.851 5.666 1.00 0.69 C ATOM 199 C ASP A1117 5.800 -4.912 5.732 1.00 0.65 C ATOM 200 O ASP A1117 6.679 -4.870 6.591 1.00 0.71 O ATOM 201 CB ASP A1117 3.384 -4.412 6.188 1.00 0.93 C ATOM 202 CG ASP A1117 3.476 -4.902 7.619 1.00 1.83 C ATOM 203 OD1 ASP A1117 3.472 -4.061 8.538 1.00 2.62 O ATOM 204 OD2 ASP A1117 3.568 -6.132 7.830 1.00 2.09 O ATOM 0 H ASP A1117 3.610 -3.499 3.917 1.00 0.56 H new ATOM 0 HA ASP A1117 5.001 -3.011 6.296 1.00 0.69 H new ATOM 0 HB2 ASP A1117 2.617 -3.640 6.122 1.00 0.93 H new ATOM 0 HB3 ASP A1117 3.065 -5.234 5.547 1.00 0.93 H new ATOM 209 N ASN A1118 5.766 -5.834 4.776 1.00 0.69 N ATOM 210 CA ASN A1118 6.774 -6.888 4.678 1.00 0.75 C ATOM 211 C ASN A1118 8.015 -6.377 3.927 1.00 0.59 C ATOM 212 O ASN A1118 8.825 -7.151 3.418 1.00 0.65 O ATOM 213 CB ASN A1118 6.171 -8.114 3.990 1.00 0.98 C ATOM 214 CG ASN A1118 7.088 -9.324 3.985 1.00 1.77 C ATOM 215 OD1 ASN A1118 7.974 -9.460 4.833 1.00 2.75 O ATOM 216 ND2 ASN A1118 6.859 -10.226 3.045 1.00 2.02 N ATOM 0 H ASN A1118 5.048 -5.874 4.053 1.00 0.69 H new ATOM 0 HA ASN A1118 7.092 -7.178 5.679 1.00 0.75 H new ATOM 0 HB2 ASN A1118 5.239 -8.378 4.489 1.00 0.98 H new ATOM 0 HB3 ASN A1118 5.920 -7.855 2.961 1.00 0.98 H new ATOM 0 HD21 ASN A1118 7.425 -11.073 3.002 1.00 2.02 H new ATOM 0 HD22 ASN A1118 6.116 -10.074 2.363 1.00 2.02 H new ATOM 223 N HIS A1119 8.142 -5.051 3.865 1.00 0.46 N ATOM 224 CA HIS A1119 9.310 -4.380 3.286 1.00 0.41 C ATOM 225 C HIS A1119 9.487 -4.687 1.801 1.00 0.44 C ATOM 226 O HIS A1119 10.590 -4.588 1.266 1.00 0.79 O ATOM 227 CB HIS A1119 10.584 -4.739 4.058 1.00 0.51 C ATOM 228 CG HIS A1119 10.619 -4.182 5.446 1.00 0.63 C ATOM 229 ND1 HIS A1119 10.454 -4.955 6.574 1.00 0.94 N ATOM 230 CD2 HIS A1119 10.804 -2.915 5.886 1.00 0.78 C ATOM 231 CE1 HIS A1119 10.534 -4.190 7.645 1.00 1.05 C ATOM 232 NE2 HIS A1119 10.747 -2.949 7.256 1.00 0.93 N ATOM 0 H HIS A1119 7.434 -4.407 4.217 1.00 0.46 H new ATOM 0 HA HIS A1119 9.129 -3.309 3.375 1.00 0.41 H new ATOM 0 HB2 HIS A1119 10.675 -5.824 4.108 1.00 0.51 H new ATOM 0 HB3 HIS A1119 11.449 -4.372 3.506 1.00 0.51 H new ATOM 0 HD2 HIS A1119 10.966 -2.041 5.273 1.00 0.78 H new ATOM 0 HE1 HIS A1119 10.441 -4.524 8.668 1.00 1.05 H new ATOM 0 HE2 HIS A1119 10.852 -2.144 7.874 1.00 0.93 H new ATOM 241 N GLN A1120 8.397 -5.051 1.144 1.00 0.40 N ATOM 242 CA GLN A1120 8.410 -5.265 -0.295 1.00 0.38 C ATOM 243 C GLN A1120 8.354 -3.923 -1.015 1.00 0.29 C ATOM 244 O GLN A1120 7.440 -3.127 -0.789 1.00 0.39 O ATOM 245 CB GLN A1120 7.223 -6.147 -0.707 1.00 0.49 C ATOM 246 CG GLN A1120 7.114 -6.410 -2.204 1.00 0.50 C ATOM 247 CD GLN A1120 8.333 -7.107 -2.779 1.00 1.05 C ATOM 248 OE1 GLN A1120 8.430 -8.332 -2.754 1.00 1.91 O ATOM 249 NE2 GLN A1120 9.251 -6.336 -3.343 1.00 1.51 N ATOM 0 H GLN A1120 7.490 -5.205 1.585 1.00 0.40 H new ATOM 0 HA GLN A1120 9.332 -5.775 -0.574 1.00 0.38 H new ATOM 0 HB2 GLN A1120 7.301 -7.103 -0.189 1.00 0.49 H new ATOM 0 HB3 GLN A1120 6.302 -5.674 -0.367 1.00 0.49 H new ATOM 0 HG2 GLN A1120 6.231 -7.019 -2.396 1.00 0.50 H new ATOM 0 HG3 GLN A1120 6.967 -5.463 -2.723 1.00 0.50 H new ATOM 0 HE21 GLN A1120 9.135 -5.323 -3.344 1.00 1.51 H new ATOM 0 HE22 GLN A1120 10.073 -6.756 -3.776 1.00 1.51 H new ATOM 258 N CYS A1121 9.349 -3.663 -1.845 1.00 0.21 N ATOM 259 CA CYS A1121 9.395 -2.431 -2.617 1.00 0.21 C ATOM 260 C CYS A1121 8.574 -2.563 -3.893 1.00 0.20 C ATOM 261 O CYS A1121 8.787 -3.480 -4.687 1.00 0.34 O ATOM 262 CB CYS A1121 10.842 -2.076 -2.962 1.00 0.34 C ATOM 263 SG CYS A1121 11.917 -1.859 -1.507 1.00 0.42 S ATOM 0 H CYS A1121 10.138 -4.289 -2.003 1.00 0.21 H new ATOM 0 HA CYS A1121 8.968 -1.632 -2.011 1.00 0.21 H new ATOM 0 HB2 CYS A1121 11.257 -2.861 -3.594 1.00 0.34 H new ATOM 0 HB3 CYS A1121 10.850 -1.157 -3.548 1.00 0.34 H new ATOM 268 N ILE A1122 7.616 -1.663 -4.061 1.00 0.15 N ATOM 269 CA ILE A1122 6.808 -1.595 -5.274 1.00 0.14 C ATOM 270 C ILE A1122 6.671 -0.146 -5.710 1.00 0.14 C ATOM 271 O ILE A1122 7.108 0.750 -5.001 1.00 0.18 O ATOM 272 CB ILE A1122 5.394 -2.179 -5.077 1.00 0.14 C ATOM 273 CG1 ILE A1122 4.643 -1.407 -3.992 1.00 0.13 C ATOM 274 CG2 ILE A1122 5.463 -3.660 -4.731 1.00 0.19 C ATOM 275 CD1 ILE A1122 3.204 -1.833 -3.842 1.00 0.17 C ATOM 0 H ILE A1122 7.376 -0.960 -3.363 1.00 0.15 H new ATOM 0 HA ILE A1122 7.318 -2.190 -6.031 1.00 0.14 H new ATOM 0 HB ILE A1122 4.848 -2.076 -6.015 1.00 0.14 H new ATOM 0 HG12 ILE A1122 5.155 -1.542 -3.040 1.00 0.13 H new ATOM 0 HG13 ILE A1122 4.677 -0.343 -4.224 1.00 0.13 H new ATOM 0 HG21 ILE A1122 4.454 -4.050 -4.597 1.00 0.19 H new ATOM 0 HG22 ILE A1122 5.956 -4.200 -5.539 1.00 0.19 H new ATOM 0 HG23 ILE A1122 6.029 -3.792 -3.809 1.00 0.19 H new ATOM 0 HD11 ILE A1122 2.731 -1.245 -3.056 1.00 0.17 H new ATOM 0 HD12 ILE A1122 2.677 -1.672 -4.782 1.00 0.17 H new ATOM 0 HD13 ILE A1122 3.163 -2.890 -3.579 1.00 0.17 H new ATOM 287 N SER A1123 6.071 0.087 -6.859 1.00 0.16 N ATOM 288 CA SER A1123 5.809 1.447 -7.307 1.00 0.17 C ATOM 289 C SER A1123 4.724 2.081 -6.444 1.00 0.15 C ATOM 290 O SER A1123 3.736 1.431 -6.105 1.00 0.17 O ATOM 291 CB SER A1123 5.369 1.440 -8.774 1.00 0.24 C ATOM 292 OG SER A1123 4.933 2.723 -9.191 1.00 0.33 O ATOM 0 H SER A1123 5.755 -0.641 -7.500 1.00 0.16 H new ATOM 0 HA SER A1123 6.724 2.031 -7.213 1.00 0.17 H new ATOM 0 HB2 SER A1123 6.198 1.114 -9.402 1.00 0.24 H new ATOM 0 HB3 SER A1123 4.563 0.719 -8.910 1.00 0.24 H new ATOM 0 HG SER A1123 4.661 2.686 -10.132 1.00 0.33 H new ATOM 298 N LYS A1124 4.908 3.354 -6.086 1.00 0.17 N ATOM 299 CA LYS A1124 3.890 4.091 -5.341 1.00 0.19 C ATOM 300 C LYS A1124 2.622 4.230 -6.173 1.00 0.22 C ATOM 301 O LYS A1124 1.529 4.410 -5.639 1.00 0.25 O ATOM 302 CB LYS A1124 4.391 5.480 -4.934 1.00 0.23 C ATOM 303 CG LYS A1124 5.416 5.471 -3.813 1.00 0.25 C ATOM 304 CD LYS A1124 5.834 6.886 -3.445 1.00 0.25 C ATOM 305 CE LYS A1124 6.867 6.910 -2.329 1.00 0.30 C ATOM 306 NZ LYS A1124 6.331 6.374 -1.051 1.00 1.24 N ATOM 0 H LYS A1124 5.748 3.892 -6.299 1.00 0.17 H new ATOM 0 HA LYS A1124 3.671 3.525 -4.435 1.00 0.19 H new ATOM 0 HB2 LYS A1124 4.828 5.966 -5.806 1.00 0.23 H new ATOM 0 HB3 LYS A1124 3.538 6.085 -4.626 1.00 0.23 H new ATOM 0 HG2 LYS A1124 4.999 4.972 -2.938 1.00 0.25 H new ATOM 0 HG3 LYS A1124 6.291 4.898 -4.120 1.00 0.25 H new ATOM 0 HD2 LYS A1124 6.242 7.383 -4.325 1.00 0.25 H new ATOM 0 HD3 LYS A1124 4.956 7.453 -3.137 1.00 0.25 H new ATOM 0 HE2 LYS A1124 7.736 6.325 -2.629 1.00 0.30 H new ATOM 0 HE3 LYS A1124 7.209 7.934 -2.176 1.00 0.30 H new ATOM 0 HZ1 LYS A1124 7.022 6.535 -0.290 1.00 1.24 H new ATOM 0 HZ2 LYS A1124 5.440 6.858 -0.818 1.00 1.24 H new ATOM 0 HZ3 LYS A1124 6.155 5.354 -1.149 1.00 1.24 H new ATOM 320 N ASN A1125 2.778 4.132 -7.488 1.00 0.24 N ATOM 321 CA ASN A1125 1.647 4.222 -8.405 1.00 0.28 C ATOM 322 C ASN A1125 0.889 2.900 -8.433 1.00 0.26 C ATOM 323 O ASN A1125 -0.192 2.800 -9.008 1.00 0.32 O ATOM 324 CB ASN A1125 2.120 4.587 -9.819 1.00 0.36 C ATOM 325 CG ASN A1125 2.834 5.927 -9.885 1.00 1.03 C ATOM 326 OD1 ASN A1125 3.480 6.354 -8.927 1.00 1.75 O ATOM 327 ND2 ASN A1125 2.724 6.599 -11.016 1.00 1.69 N ATOM 0 H ASN A1125 3.679 3.990 -7.945 1.00 0.24 H new ATOM 0 HA ASN A1125 0.980 5.008 -8.051 1.00 0.28 H new ATOM 0 HB2 ASN A1125 2.789 3.808 -10.184 1.00 0.36 H new ATOM 0 HB3 ASN A1125 1.260 4.608 -10.489 1.00 0.36 H new ATOM 0 HD21 ASN A1125 3.183 7.504 -11.118 1.00 1.69 H new ATOM 0 HD22 ASN A1125 2.180 6.213 -11.788 1.00 1.69 H new ATOM 334 N TRP A1126 1.467 1.889 -7.796 1.00 0.22 N ATOM 335 CA TRP A1126 0.855 0.571 -7.727 1.00 0.22 C ATOM 336 C TRP A1126 0.145 0.376 -6.399 1.00 0.20 C ATOM 337 O TRP A1126 -0.466 -0.656 -6.155 1.00 0.26 O ATOM 338 CB TRP A1126 1.908 -0.523 -7.897 1.00 0.25 C ATOM 339 CG TRP A1126 2.439 -0.654 -9.292 1.00 0.31 C ATOM 340 CD1 TRP A1126 1.962 -0.044 -10.416 1.00 0.37 C ATOM 341 CD2 TRP A1126 3.544 -1.463 -9.712 1.00 0.38 C ATOM 342 NE1 TRP A1126 2.710 -0.414 -11.505 1.00 0.45 N ATOM 343 CE2 TRP A1126 3.686 -1.286 -11.100 1.00 0.45 C ATOM 344 CE3 TRP A1126 4.432 -2.315 -9.048 1.00 0.44 C ATOM 345 CZ2 TRP A1126 4.677 -1.931 -11.836 1.00 0.54 C ATOM 346 CZ3 TRP A1126 5.415 -2.956 -9.779 1.00 0.55 C ATOM 347 CH2 TRP A1126 5.530 -2.760 -11.162 1.00 0.58 C ATOM 0 H TRP A1126 2.365 1.960 -7.317 1.00 0.22 H new ATOM 0 HA TRP A1126 0.129 0.501 -8.537 1.00 0.22 H new ATOM 0 HB2 TRP A1126 2.739 -0.320 -7.222 1.00 0.25 H new ATOM 0 HB3 TRP A1126 1.477 -1.477 -7.593 1.00 0.25 H new ATOM 0 HD1 TRP A1126 1.119 0.631 -10.444 1.00 0.37 H new ATOM 0 HE1 TRP A1126 2.563 -0.092 -12.462 1.00 0.45 H new ATOM 0 HE3 TRP A1126 4.351 -2.470 -7.982 1.00 0.44 H new ATOM 0 HZ2 TRP A1126 4.768 -1.782 -12.902 1.00 0.54 H new ATOM 0 HZ3 TRP A1126 6.105 -3.618 -9.277 1.00 0.55 H new ATOM 0 HH2 TRP A1126 6.308 -3.274 -11.706 1.00 0.58 H new ATOM 358 N VAL A1127 0.241 1.366 -5.535 1.00 0.19 N ATOM 359 CA VAL A1127 -0.389 1.292 -4.224 1.00 0.18 C ATOM 360 C VAL A1127 -1.900 1.445 -4.337 1.00 0.19 C ATOM 361 O VAL A1127 -2.395 2.428 -4.897 1.00 0.23 O ATOM 362 CB VAL A1127 0.177 2.360 -3.263 1.00 0.21 C ATOM 363 CG1 VAL A1127 -0.526 2.315 -1.913 1.00 0.24 C ATOM 364 CG2 VAL A1127 1.674 2.169 -3.087 1.00 0.24 C ATOM 0 H VAL A1127 0.748 2.233 -5.713 1.00 0.19 H new ATOM 0 HA VAL A1127 -0.164 0.308 -3.813 1.00 0.18 H new ATOM 0 HB VAL A1127 -0.005 3.341 -3.703 1.00 0.21 H new ATOM 0 HG11 VAL A1127 -0.106 3.078 -1.258 1.00 0.24 H new ATOM 0 HG12 VAL A1127 -1.591 2.502 -2.051 1.00 0.24 H new ATOM 0 HG13 VAL A1127 -0.385 1.333 -1.462 1.00 0.24 H new ATOM 0 HG21 VAL A1127 2.060 2.928 -2.407 1.00 0.24 H new ATOM 0 HG22 VAL A1127 1.868 1.179 -2.674 1.00 0.24 H new ATOM 0 HG23 VAL A1127 2.169 2.262 -4.054 1.00 0.24 H new ATOM 374 N CYS A1128 -2.616 0.449 -3.824 1.00 0.19 N ATOM 375 CA CYS A1128 -4.075 0.456 -3.803 1.00 0.26 C ATOM 376 C CYS A1128 -4.627 0.473 -5.226 1.00 0.27 C ATOM 377 O CYS A1128 -5.491 1.286 -5.568 1.00 0.37 O ATOM 378 CB CYS A1128 -4.596 1.656 -3.019 1.00 0.32 C ATOM 379 SG CYS A1128 -6.283 1.446 -2.361 1.00 0.58 S ATOM 0 H CYS A1128 -2.201 -0.386 -3.411 1.00 0.19 H new ATOM 0 HA CYS A1128 -4.415 -0.453 -3.307 1.00 0.26 H new ATOM 0 HB2 CYS A1128 -3.917 1.856 -2.190 1.00 0.32 H new ATOM 0 HB3 CYS A1128 -4.577 2.534 -3.665 1.00 0.32 H new ATOM 0 HG CYS A1128 -6.632 2.517 -1.711 1.00 0.58 H new ATOM 384 N ASP A1129 -4.115 -0.424 -6.054 1.00 0.25 N ATOM 385 CA ASP A1129 -4.493 -0.478 -7.462 1.00 0.30 C ATOM 386 C ASP A1129 -5.171 -1.807 -7.785 1.00 0.37 C ATOM 387 O ASP A1129 -5.289 -2.185 -8.951 1.00 0.41 O ATOM 388 CB ASP A1129 -3.257 -0.291 -8.348 1.00 0.31 C ATOM 389 CG ASP A1129 -2.411 -1.547 -8.460 1.00 0.35 C ATOM 390 OD1 ASP A1129 -2.209 -2.238 -7.433 1.00 0.31 O ATOM 391 OD2 ASP A1129 -1.939 -1.843 -9.577 1.00 0.46 O ATOM 0 H ASP A1129 -3.433 -1.129 -5.776 1.00 0.25 H new ATOM 0 HA ASP A1129 -5.198 0.329 -7.661 1.00 0.30 H new ATOM 0 HB2 ASP A1129 -3.574 0.017 -9.344 1.00 0.31 H new ATOM 0 HB3 ASP A1129 -2.646 0.517 -7.944 1.00 0.31 H new ATOM 396 N THR A1130 -5.598 -2.496 -6.729 1.00 0.45 N ATOM 397 CA THR A1130 -6.275 -3.797 -6.805 1.00 0.56 C ATOM 398 C THR A1130 -5.397 -4.869 -7.461 1.00 0.61 C ATOM 399 O THR A1130 -5.898 -5.804 -8.089 1.00 0.73 O ATOM 400 CB THR A1130 -7.667 -3.730 -7.496 1.00 0.59 C ATOM 401 OG1 THR A1130 -7.563 -3.373 -8.880 1.00 0.56 O ATOM 402 CG2 THR A1130 -8.564 -2.728 -6.786 1.00 0.65 C ATOM 0 H THR A1130 -5.482 -2.161 -5.773 1.00 0.45 H new ATOM 0 HA THR A1130 -6.450 -4.087 -5.769 1.00 0.56 H new ATOM 0 HB THR A1130 -8.102 -4.727 -7.433 1.00 0.59 H new ATOM 0 HG1 THR A1130 -6.627 -3.185 -9.100 1.00 0.56 H new ATOM 0 HG21 THR A1130 -9.534 -2.693 -7.282 1.00 0.65 H new ATOM 0 HG22 THR A1130 -8.698 -3.031 -5.748 1.00 0.65 H new ATOM 0 HG23 THR A1130 -8.104 -1.740 -6.819 1.00 0.65 H new ATOM 410 N ASP A1131 -4.085 -4.725 -7.313 1.00 0.59 N ATOM 411 CA ASP A1131 -3.147 -5.761 -7.729 1.00 0.69 C ATOM 412 C ASP A1131 -2.166 -6.053 -6.601 1.00 0.67 C ATOM 413 O ASP A1131 -1.683 -5.129 -5.936 1.00 0.53 O ATOM 414 CB ASP A1131 -2.380 -5.337 -8.981 1.00 0.75 C ATOM 415 CG ASP A1131 -1.480 -6.443 -9.513 1.00 0.92 C ATOM 416 OD1 ASP A1131 -0.324 -6.552 -9.051 1.00 0.92 O ATOM 417 OD2 ASP A1131 -1.920 -7.209 -10.396 1.00 1.21 O ATOM 0 H ASP A1131 -3.646 -3.899 -6.907 1.00 0.59 H new ATOM 0 HA ASP A1131 -3.715 -6.661 -7.963 1.00 0.69 H new ATOM 0 HB2 ASP A1131 -3.088 -5.045 -9.756 1.00 0.75 H new ATOM 0 HB3 ASP A1131 -1.776 -4.459 -8.754 1.00 0.75 H new ATOM 422 N ASN A1132 -1.872 -7.328 -6.388 1.00 0.94 N ATOM 423 CA ASN A1132 -0.975 -7.738 -5.312 1.00 1.00 C ATOM 424 C ASN A1132 0.492 -7.663 -5.724 1.00 0.91 C ATOM 425 O ASN A1132 1.253 -8.608 -5.522 1.00 1.06 O ATOM 426 CB ASN A1132 -1.310 -9.148 -4.818 1.00 1.29 C ATOM 427 CG ASN A1132 -2.427 -9.150 -3.791 1.00 1.72 C ATOM 428 OD1 ASN A1132 -2.181 -9.019 -2.592 1.00 2.58 O ATOM 429 ND2 ASN A1132 -3.658 -9.304 -4.248 1.00 2.07 N ATOM 0 H ASN A1132 -2.241 -8.098 -6.946 1.00 0.94 H new ATOM 0 HA ASN A1132 -1.128 -7.033 -4.495 1.00 1.00 H new ATOM 0 HB2 ASN A1132 -1.599 -9.768 -5.666 1.00 1.29 H new ATOM 0 HB3 ASN A1132 -0.418 -9.599 -4.382 1.00 1.29 H new ATOM 0 HD21 ASN A1132 -4.445 -9.317 -3.599 1.00 2.07 H new ATOM 0 HD22 ASN A1132 -3.821 -9.409 -5.249 1.00 2.07 H new ATOM 436 N ASP A1133 0.875 -6.534 -6.307 1.00 0.86 N ATOM 437 CA ASP A1133 2.282 -6.205 -6.550 1.00 0.77 C ATOM 438 C ASP A1133 3.084 -6.362 -5.270 1.00 0.78 C ATOM 439 O ASP A1133 4.187 -6.908 -5.267 1.00 1.28 O ATOM 440 CB ASP A1133 2.410 -4.759 -7.039 1.00 0.67 C ATOM 441 CG ASP A1133 1.288 -3.886 -6.529 1.00 0.58 C ATOM 442 OD1 ASP A1133 1.148 -3.726 -5.306 1.00 1.00 O ATOM 443 OD2 ASP A1133 0.502 -3.377 -7.340 1.00 1.09 O ATOM 0 H ASP A1133 0.222 -5.818 -6.626 1.00 0.86 H new ATOM 0 HA ASP A1133 2.667 -6.885 -7.311 1.00 0.77 H new ATOM 0 HB2 ASP A1133 3.365 -4.349 -6.711 1.00 0.67 H new ATOM 0 HB3 ASP A1133 2.414 -4.744 -8.129 1.00 0.67 H new ATOM 448 N CYS A1134 2.502 -5.875 -4.189 1.00 0.76 N ATOM 449 CA CYS A1134 3.100 -5.941 -2.867 1.00 0.78 C ATOM 450 C CYS A1134 3.250 -7.385 -2.379 1.00 0.85 C ATOM 451 O CYS A1134 3.972 -7.651 -1.418 1.00 1.57 O ATOM 452 CB CYS A1134 2.228 -5.141 -1.902 1.00 0.82 C ATOM 453 SG CYS A1134 2.830 -5.090 -0.191 1.00 1.16 S ATOM 0 H CYS A1134 1.591 -5.417 -4.204 1.00 0.76 H new ATOM 0 HA CYS A1134 4.103 -5.518 -2.913 1.00 0.78 H new ATOM 0 HB2 CYS A1134 2.144 -4.119 -2.273 1.00 0.82 H new ATOM 0 HB3 CYS A1134 1.224 -5.565 -1.906 1.00 0.82 H new ATOM 458 N GLY A1135 2.566 -8.315 -3.040 1.00 1.17 N ATOM 459 CA GLY A1135 2.624 -9.709 -2.641 1.00 1.22 C ATOM 460 C GLY A1135 1.750 -9.993 -1.437 1.00 1.18 C ATOM 461 O GLY A1135 0.765 -10.726 -1.530 1.00 1.68 O ATOM 0 H GLY A1135 1.971 -8.126 -3.847 1.00 1.17 H new ATOM 0 HA2 GLY A1135 2.309 -10.338 -3.474 1.00 1.22 H new ATOM 0 HA3 GLY A1135 3.655 -9.978 -2.412 1.00 1.22 H new ATOM 465 N ASP A1136 2.110 -9.401 -0.305 1.00 1.02 N ATOM 466 CA ASP A1136 1.333 -9.535 0.921 1.00 1.11 C ATOM 467 C ASP A1136 0.105 -8.637 0.865 1.00 0.93 C ATOM 468 O ASP A1136 -0.835 -8.788 1.645 1.00 1.35 O ATOM 469 CB ASP A1136 2.184 -9.191 2.141 1.00 1.44 C ATOM 470 CG ASP A1136 3.362 -10.129 2.313 1.00 2.10 C ATOM 471 OD1 ASP A1136 4.440 -9.848 1.747 1.00 2.85 O ATOM 472 OD2 ASP A1136 3.215 -11.151 3.016 1.00 2.47 O ATOM 0 H ASP A1136 2.942 -8.819 -0.211 1.00 1.02 H new ATOM 0 HA ASP A1136 1.009 -10.572 1.011 1.00 1.11 H new ATOM 0 HB2 ASP A1136 2.549 -8.168 2.048 1.00 1.44 H new ATOM 0 HB3 ASP A1136 1.562 -9.227 3.035 1.00 1.44 H new ATOM 477 N GLY A1137 0.137 -7.690 -0.064 1.00 0.62 N ATOM 478 CA GLY A1137 -1.012 -6.844 -0.320 1.00 0.49 C ATOM 479 C GLY A1137 -1.214 -5.765 0.723 1.00 0.36 C ATOM 480 O GLY A1137 -2.338 -5.309 0.934 1.00 0.36 O ATOM 0 H GLY A1137 0.948 -7.492 -0.650 1.00 0.62 H new ATOM 0 HA2 GLY A1137 -0.898 -6.376 -1.298 1.00 0.49 H new ATOM 0 HA3 GLY A1137 -1.907 -7.465 -0.367 1.00 0.49 H new ATOM 484 N SER A1138 -0.135 -5.336 1.372 1.00 0.32 N ATOM 485 CA SER A1138 -0.246 -4.293 2.382 1.00 0.28 C ATOM 486 C SER A1138 -0.461 -2.928 1.733 1.00 0.25 C ATOM 487 O SER A1138 -0.957 -1.998 2.370 1.00 0.40 O ATOM 488 CB SER A1138 0.987 -4.278 3.295 1.00 0.33 C ATOM 489 OG SER A1138 2.192 -4.163 2.559 1.00 0.44 O ATOM 0 H SER A1138 0.810 -5.688 1.219 1.00 0.32 H new ATOM 0 HA SER A1138 -1.117 -4.514 2.999 1.00 0.28 H new ATOM 0 HB2 SER A1138 0.909 -3.446 3.995 1.00 0.33 H new ATOM 0 HB3 SER A1138 1.010 -5.193 3.888 1.00 0.33 H new ATOM 0 HG SER A1138 1.995 -4.207 1.600 1.00 0.44 H new ATOM 495 N ASP A1139 -0.114 -2.818 0.455 1.00 0.18 N ATOM 496 CA ASP A1139 -0.324 -1.579 -0.288 1.00 0.18 C ATOM 497 C ASP A1139 -1.812 -1.395 -0.562 1.00 0.20 C ATOM 498 O ASP A1139 -2.310 -0.275 -0.669 1.00 0.29 O ATOM 499 CB ASP A1139 0.447 -1.599 -1.610 1.00 0.19 C ATOM 500 CG ASP A1139 -0.250 -2.415 -2.681 1.00 0.26 C ATOM 501 OD1 ASP A1139 -0.298 -3.655 -2.556 1.00 0.33 O ATOM 502 OD2 ASP A1139 -0.766 -1.816 -3.645 1.00 0.32 O ATOM 0 H ASP A1139 0.313 -3.569 -0.087 1.00 0.18 H new ATOM 0 HA ASP A1139 0.045 -0.747 0.312 1.00 0.18 H new ATOM 0 HB2 ASP A1139 0.578 -0.577 -1.965 1.00 0.19 H new ATOM 0 HB3 ASP A1139 1.443 -2.007 -1.439 1.00 0.19 H new ATOM 507 N GLU A1140 -2.515 -2.515 -0.659 1.00 0.22 N ATOM 508 CA GLU A1140 -3.944 -2.515 -0.921 1.00 0.27 C ATOM 509 C GLU A1140 -4.728 -2.386 0.379 1.00 0.31 C ATOM 510 O GLU A1140 -5.912 -2.054 0.364 1.00 0.44 O ATOM 511 CB GLU A1140 -4.350 -3.813 -1.622 1.00 0.29 C ATOM 512 CG GLU A1140 -3.635 -4.068 -2.939 1.00 0.29 C ATOM 513 CD GLU A1140 -3.965 -3.041 -3.998 1.00 0.28 C ATOM 514 OE1 GLU A1140 -5.101 -2.530 -4.006 1.00 0.38 O ATOM 515 OE2 GLU A1140 -3.088 -2.737 -4.831 1.00 0.28 O ATOM 0 H GLU A1140 -2.110 -3.446 -0.558 1.00 0.22 H new ATOM 0 HA GLU A1140 -4.171 -1.664 -1.563 1.00 0.27 H new ATOM 0 HB2 GLU A1140 -4.157 -4.650 -0.950 1.00 0.29 H new ATOM 0 HB3 GLU A1140 -5.424 -3.792 -1.804 1.00 0.29 H new ATOM 0 HG2 GLU A1140 -2.559 -4.072 -2.767 1.00 0.29 H new ATOM 0 HG3 GLU A1140 -3.903 -5.059 -3.306 1.00 0.29 H new ATOM 522 N LYS A1141 -4.067 -2.663 1.501 1.00 0.30 N ATOM 523 CA LYS A1141 -4.737 -2.656 2.796 1.00 0.37 C ATOM 524 C LYS A1141 -4.592 -1.299 3.473 1.00 0.49 C ATOM 525 O LYS A1141 -5.460 -0.874 4.235 1.00 0.57 O ATOM 526 CB LYS A1141 -4.183 -3.769 3.704 1.00 0.47 C ATOM 527 CG LYS A1141 -2.936 -3.393 4.498 1.00 0.57 C ATOM 528 CD LYS A1141 -2.452 -4.554 5.347 1.00 0.76 C ATOM 529 CE LYS A1141 -1.241 -4.176 6.183 1.00 0.91 C ATOM 530 NZ LYS A1141 -1.540 -3.094 7.158 1.00 1.55 N ATOM 0 H LYS A1141 -3.074 -2.894 1.538 1.00 0.30 H new ATOM 0 HA LYS A1141 -5.797 -2.845 2.627 1.00 0.37 H new ATOM 0 HB2 LYS A1141 -4.964 -4.069 4.403 1.00 0.47 H new ATOM 0 HB3 LYS A1141 -3.955 -4.639 3.089 1.00 0.47 H new ATOM 0 HG2 LYS A1141 -2.145 -3.086 3.813 1.00 0.57 H new ATOM 0 HG3 LYS A1141 -3.154 -2.538 5.138 1.00 0.57 H new ATOM 0 HD2 LYS A1141 -3.257 -4.885 6.003 1.00 0.76 H new ATOM 0 HD3 LYS A1141 -2.200 -5.396 4.702 1.00 0.76 H new ATOM 0 HE2 LYS A1141 -0.884 -5.056 6.719 1.00 0.91 H new ATOM 0 HE3 LYS A1141 -0.434 -3.855 5.524 1.00 0.91 H new ATOM 0 HZ1 LYS A1141 -0.763 -3.022 7.846 1.00 1.55 H new ATOM 0 HZ2 LYS A1141 -1.640 -2.190 6.654 1.00 1.55 H new ATOM 0 HZ3 LYS A1141 -2.426 -3.312 7.657 1.00 1.55 H new ATOM 544 N ASN A1142 -3.489 -0.625 3.192 1.00 0.60 N ATOM 545 CA ASN A1142 -3.214 0.668 3.798 1.00 0.81 C ATOM 546 C ASN A1142 -3.222 1.757 2.734 1.00 0.91 C ATOM 547 O ASN A1142 -2.171 2.247 2.317 1.00 1.44 O ATOM 548 CB ASN A1142 -1.865 0.641 4.524 1.00 1.07 C ATOM 549 CG ASN A1142 -1.636 1.871 5.386 1.00 1.37 C ATOM 550 OD1 ASN A1142 -1.972 1.886 6.571 1.00 2.05 O ATOM 551 ND2 ASN A1142 -1.072 2.914 4.798 1.00 1.92 N ATOM 0 H ASN A1142 -2.769 -0.952 2.548 1.00 0.60 H new ATOM 0 HA ASN A1142 -3.994 0.886 4.528 1.00 0.81 H new ATOM 0 HB2 ASN A1142 -1.812 -0.250 5.149 1.00 1.07 H new ATOM 0 HB3 ASN A1142 -1.064 0.563 3.789 1.00 1.07 H new ATOM 0 HD21 ASN A1142 -0.902 3.768 5.329 1.00 1.92 H new ATOM 0 HD22 ASN A1142 -0.807 2.863 3.814 1.00 1.92 H new