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= -0.208 USER MOD Single : A1113 GLN : amide:sc= -4.54! C(o=-4.5!,f=-7.8!) USER MOD Single : A1114 TYR OH : rot 153:sc= 0.0201 USER MOD Single : A1115 THR OG1 : rot -60:sc= 0.188 USER MOD Single : A1118 ASN : amide:sc= 1.08 K(o=1.1,f=-0.6) USER MOD Single : A1119 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A1120 GLN : amide:sc= 0.476 K(o=0.48,f=-5!) USER MOD Single : A1123 SER OG : rot 180:sc= 0.35 USER MOD Single : A1124 LYS NZ :NH3+ -131:sc= 0.763 (180deg=-0.193) USER MOD Single : A1125 ASN : amide:sc= 0 X(o=0,f=0.13) USER MOD Single : A1128 CYS SG : rot -45:sc= -0.0636 USER MOD Single : A1130 THR OG1 : rot -4:sc= 1.15 USER MOD Single : A1132 ASN : amide:sc= -0.0446 X(o=-0.045,f=-0.042) USER MOD Single : A1138 SER OG : rot -110:sc= -0.226 USER MOD Single : A1141 LYS NZ :NH3+ 171:sc=-0.000993 (180deg=-0.0767) USER MOD Single : A1142 ASN : amide:sc= -0.0695 X(o=-0.07,f=-0.061) USER MOD ----------------------------------------------------------------- ATOM 80 N CYS A1109 13.565 1.485 0.029 1.00 0.72 N ATOM 81 CA CYS A1109 13.080 1.494 -1.336 1.00 0.49 C ATOM 82 C CYS A1109 13.285 2.863 -1.965 1.00 0.46 C ATOM 83 O CYS A1109 13.680 3.814 -1.284 1.00 0.62 O ATOM 84 CB CYS A1109 11.604 1.103 -1.374 1.00 0.33 C ATOM 85 SG CYS A1109 11.249 -0.455 -0.500 1.00 0.47 S ATOM 0 HA CYS A1109 13.648 0.764 -1.912 1.00 0.49 H new ATOM 0 HB2 CYS A1109 11.012 1.903 -0.931 1.00 0.33 H new ATOM 0 HB3 CYS A1109 11.287 1.009 -2.413 1.00 0.33 H new ATOM 90 N LEU A1110 13.028 2.950 -3.261 1.00 0.34 N ATOM 91 CA LEU A1110 13.133 4.205 -3.990 1.00 0.32 C ATOM 92 C LEU A1110 12.235 5.255 -3.349 1.00 0.29 C ATOM 93 O LEU A1110 11.204 4.922 -2.763 1.00 0.30 O ATOM 94 CB LEU A1110 12.691 3.983 -5.434 1.00 0.28 C ATOM 95 CG LEU A1110 13.408 4.804 -6.504 1.00 0.38 C ATOM 96 CD1 LEU A1110 14.901 4.517 -6.498 1.00 0.52 C ATOM 97 CD2 LEU A1110 12.815 4.490 -7.867 1.00 0.39 C ATOM 0 H LEU A1110 12.742 2.157 -3.835 1.00 0.34 H new ATOM 0 HA LEU A1110 14.166 4.551 -3.964 1.00 0.32 H new ATOM 0 HB2 LEU A1110 12.821 2.927 -5.671 1.00 0.28 H new ATOM 0 HB3 LEU A1110 11.624 4.196 -5.500 1.00 0.28 H new ATOM 0 HG LEU A1110 13.269 5.863 -6.285 1.00 0.38 H new ATOM 0 HD11 LEU A1110 15.389 5.114 -7.269 1.00 0.52 H new ATOM 0 HD12 LEU A1110 15.317 4.773 -5.523 1.00 0.52 H new ATOM 0 HD13 LEU A1110 15.069 3.459 -6.698 1.00 0.52 H new ATOM 0 HD21 LEU A1110 13.327 5.076 -8.630 1.00 0.39 H new ATOM 0 HD22 LEU A1110 12.938 3.428 -8.081 1.00 0.39 H new ATOM 0 HD23 LEU A1110 11.754 4.740 -7.869 1.00 0.39 H new ATOM 109 N ASP A1111 12.618 6.516 -3.472 1.00 0.35 N ATOM 110 CA ASP A1111 11.805 7.614 -2.960 1.00 0.38 C ATOM 111 C ASP A1111 10.485 7.694 -3.718 1.00 0.32 C ATOM 112 O ASP A1111 9.498 8.226 -3.215 1.00 0.42 O ATOM 113 CB ASP A1111 12.551 8.947 -3.060 1.00 0.51 C ATOM 114 CG ASP A1111 13.663 9.078 -2.038 1.00 1.37 C ATOM 115 OD1 ASP A1111 13.395 9.546 -0.909 1.00 2.32 O ATOM 116 OD2 ASP A1111 14.814 8.711 -2.351 1.00 1.53 O ATOM 0 H ASP A1111 13.486 6.807 -3.921 1.00 0.35 H new ATOM 0 HA ASP A1111 11.599 7.417 -1.908 1.00 0.38 H new ATOM 0 HB2 ASP A1111 12.970 9.049 -4.061 1.00 0.51 H new ATOM 0 HB3 ASP A1111 11.843 9.765 -2.926 1.00 0.51 H new ATOM 121 N THR A1112 10.478 7.164 -4.934 1.00 0.28 N ATOM 122 CA THR A1112 9.264 7.080 -5.726 1.00 0.31 C ATOM 123 C THR A1112 8.670 5.670 -5.676 1.00 0.24 C ATOM 124 O THR A1112 7.723 5.351 -6.397 1.00 0.30 O ATOM 125 CB THR A1112 9.529 7.490 -7.184 1.00 0.42 C ATOM 126 OG1 THR A1112 10.774 6.933 -7.626 1.00 0.45 O ATOM 127 CG2 THR A1112 9.560 9.005 -7.323 1.00 0.52 C ATOM 0 H THR A1112 11.306 6.785 -5.393 1.00 0.28 H new ATOM 0 HA THR A1112 8.542 7.774 -5.295 1.00 0.31 H new ATOM 0 HB THR A1112 8.719 7.105 -7.804 1.00 0.42 H new ATOM 0 HG1 THR A1112 10.938 7.195 -8.556 1.00 0.45 H new ATOM 0 HG21 THR A1112 9.749 9.271 -8.363 1.00 0.52 H new ATOM 0 HG22 THR A1112 8.601 9.419 -7.011 1.00 0.52 H new ATOM 0 HG23 THR A1112 10.352 9.412 -6.695 1.00 0.52 H new ATOM 135 N GLN A1113 9.241 4.821 -4.826 1.00 0.18 N ATOM 136 CA GLN A1113 8.694 3.501 -4.583 1.00 0.17 C ATOM 137 C GLN A1113 8.016 3.438 -3.231 1.00 0.17 C ATOM 138 O GLN A1113 8.163 4.333 -2.401 1.00 0.23 O ATOM 139 CB GLN A1113 9.790 2.443 -4.630 1.00 0.17 C ATOM 140 CG GLN A1113 10.186 2.023 -6.032 1.00 0.23 C ATOM 141 CD GLN A1113 11.192 0.892 -6.015 1.00 0.35 C ATOM 142 OE1 GLN A1113 11.254 0.126 -5.065 1.00 1.02 O ATOM 143 NE2 GLN A1113 11.977 0.764 -7.065 1.00 0.67 N ATOM 0 H GLN A1113 10.086 5.030 -4.295 1.00 0.18 H new ATOM 0 HA GLN A1113 7.962 3.304 -5.366 1.00 0.17 H new ATOM 0 HB2 GLN A1113 10.671 2.825 -4.114 1.00 0.17 H new ATOM 0 HB3 GLN A1113 9.455 1.564 -4.080 1.00 0.17 H new ATOM 0 HG2 GLN A1113 9.298 1.712 -6.583 1.00 0.23 H new ATOM 0 HG3 GLN A1113 10.608 2.877 -6.562 1.00 0.23 H new ATOM 0 HE21 GLN A1113 11.900 1.420 -7.842 1.00 0.67 H new ATOM 0 HE22 GLN A1113 12.662 0.009 -7.101 1.00 0.67 H new ATOM 152 N TYR A1114 7.274 2.372 -3.022 1.00 0.15 N ATOM 153 CA TYR A1114 6.610 2.130 -1.757 1.00 0.16 C ATOM 154 C TYR A1114 7.302 0.996 -1.014 1.00 0.15 C ATOM 155 O TYR A1114 7.881 0.100 -1.628 1.00 0.15 O ATOM 156 CB TYR A1114 5.141 1.781 -1.990 1.00 0.18 C ATOM 157 CG TYR A1114 4.367 1.494 -0.726 1.00 0.22 C ATOM 158 CD1 TYR A1114 4.167 2.481 0.229 1.00 0.33 C ATOM 159 CD2 TYR A1114 3.836 0.232 -0.489 1.00 0.21 C ATOM 160 CE1 TYR A1114 3.461 2.219 1.386 1.00 0.39 C ATOM 161 CE2 TYR A1114 3.127 -0.037 0.665 1.00 0.26 C ATOM 162 CZ TYR A1114 2.943 0.959 1.598 1.00 0.34 C ATOM 163 OH TYR A1114 2.239 0.696 2.747 1.00 0.41 O ATOM 0 H TYR A1114 7.113 1.649 -3.723 1.00 0.15 H new ATOM 0 HA TYR A1114 6.665 3.036 -1.153 1.00 0.16 H new ATOM 0 HB2 TYR A1114 4.662 2.606 -2.517 1.00 0.18 H new ATOM 0 HB3 TYR A1114 5.085 0.910 -2.643 1.00 0.18 H new ATOM 0 HD1 TYR A1114 4.570 3.469 0.064 1.00 0.33 H new ATOM 0 HD2 TYR A1114 3.980 -0.551 -1.219 1.00 0.21 H new ATOM 0 HE1 TYR A1114 3.315 2.997 2.121 1.00 0.39 H new ATOM 0 HE2 TYR A1114 2.719 -1.023 0.835 1.00 0.26 H new ATOM 0 HH TYR A1114 1.599 -0.028 2.580 1.00 0.41 H new ATOM 173 N THR A1115 7.228 1.049 0.302 1.00 0.18 N ATOM 174 CA THR A1115 7.817 0.028 1.151 1.00 0.20 C ATOM 175 C THR A1115 6.716 -0.819 1.777 1.00 0.23 C ATOM 176 O THR A1115 5.913 -0.318 2.567 1.00 0.31 O ATOM 177 CB THR A1115 8.670 0.652 2.272 1.00 0.26 C ATOM 178 OG1 THR A1115 9.532 1.661 1.728 1.00 0.30 O ATOM 179 CG2 THR A1115 9.510 -0.410 2.973 1.00 0.27 C ATOM 0 H THR A1115 6.760 1.798 0.813 1.00 0.18 H new ATOM 0 HA THR A1115 8.462 -0.592 0.529 1.00 0.20 H new ATOM 0 HB THR A1115 7.996 1.101 3.001 1.00 0.26 H new ATOM 0 HG1 THR A1115 10.121 1.260 1.056 1.00 0.30 H new ATOM 0 HG21 THR A1115 10.103 0.056 3.760 1.00 0.27 H new ATOM 0 HG22 THR A1115 8.854 -1.163 3.410 1.00 0.27 H new ATOM 0 HG23 THR A1115 10.174 -0.884 2.250 1.00 0.27 H new ATOM 187 N CYS A1116 6.663 -2.086 1.408 1.00 0.26 N ATOM 188 CA CYS A1116 5.643 -2.986 1.926 1.00 0.34 C ATOM 189 C CYS A1116 5.966 -3.407 3.355 1.00 0.40 C ATOM 190 O CYS A1116 7.082 -3.188 3.828 1.00 0.37 O ATOM 191 CB CYS A1116 5.534 -4.226 1.041 1.00 0.45 C ATOM 192 SG CYS A1116 5.410 -3.865 -0.739 1.00 0.65 S ATOM 0 H CYS A1116 7.314 -2.517 0.751 1.00 0.26 H new ATOM 0 HA CYS A1116 4.691 -2.455 1.924 1.00 0.34 H new ATOM 0 HB2 CYS A1116 6.405 -4.858 1.212 1.00 0.45 H new ATOM 0 HB3 CYS A1116 4.659 -4.800 1.346 1.00 0.45 H new ATOM 197 N ASP A1117 5.001 -4.017 4.035 1.00 0.56 N ATOM 198 CA ASP A1117 5.221 -4.521 5.391 1.00 0.69 C ATOM 199 C ASP A1117 6.389 -5.504 5.418 1.00 0.65 C ATOM 200 O ASP A1117 7.195 -5.512 6.348 1.00 0.71 O ATOM 201 CB ASP A1117 3.951 -5.195 5.920 1.00 0.93 C ATOM 202 CG ASP A1117 4.151 -5.819 7.287 1.00 1.83 C ATOM 203 OD1 ASP A1117 4.142 -5.079 8.289 1.00 2.62 O ATOM 204 OD2 ASP A1117 4.318 -7.053 7.370 1.00 2.09 O ATOM 0 H ASP A1117 4.061 -4.175 3.673 1.00 0.56 H new ATOM 0 HA ASP A1117 5.466 -3.676 6.035 1.00 0.69 H new ATOM 0 HB2 ASP A1117 3.149 -4.459 5.974 1.00 0.93 H new ATOM 0 HB3 ASP A1117 3.632 -5.964 5.216 1.00 0.93 H new ATOM 209 N ASN A1118 6.501 -6.298 4.359 1.00 0.69 N ATOM 210 CA ASN A1118 7.566 -7.296 4.241 1.00 0.75 C ATOM 211 C ASN A1118 8.878 -6.655 3.796 1.00 0.59 C ATOM 212 O ASN A1118 9.813 -7.353 3.403 1.00 0.65 O ATOM 213 CB ASN A1118 7.173 -8.376 3.231 1.00 0.98 C ATOM 214 CG ASN A1118 5.869 -9.071 3.572 1.00 1.77 C ATOM 215 OD1 ASN A1118 5.508 -9.214 4.740 1.00 2.75 O ATOM 216 ND2 ASN A1118 5.149 -9.495 2.548 1.00 2.02 N ATOM 0 H ASN A1118 5.864 -6.272 3.563 1.00 0.69 H new ATOM 0 HA ASN A1118 7.707 -7.743 5.225 1.00 0.75 H new ATOM 0 HB2 ASN A1118 7.089 -7.925 2.242 1.00 0.98 H new ATOM 0 HB3 ASN A1118 7.969 -9.119 3.176 1.00 0.98 H new ATOM 0 HD21 ASN A1118 4.256 -9.961 2.710 1.00 2.02 H new ATOM 0 HD22 ASN A1118 5.486 -9.356 1.595 1.00 2.02 H new ATOM 223 N HIS A1119 8.933 -5.323 3.844 1.00 0.46 N ATOM 224 CA HIS A1119 10.105 -4.561 3.403 1.00 0.41 C ATOM 225 C HIS A1119 10.345 -4.749 1.907 1.00 0.44 C ATOM 226 O HIS A1119 11.472 -4.637 1.428 1.00 0.79 O ATOM 227 CB HIS A1119 11.362 -4.957 4.187 1.00 0.51 C ATOM 228 CG HIS A1119 11.309 -4.611 5.640 1.00 0.63 C ATOM 229 ND1 HIS A1119 11.427 -5.549 6.640 1.00 0.94 N ATOM 230 CD2 HIS A1119 11.163 -3.417 6.262 1.00 0.78 C ATOM 231 CE1 HIS A1119 11.354 -4.951 7.814 1.00 1.05 C ATOM 232 NE2 HIS A1119 11.193 -3.655 7.614 1.00 0.93 N ATOM 0 H HIS A1119 8.169 -4.742 4.189 1.00 0.46 H new ATOM 0 HA HIS A1119 9.898 -3.509 3.599 1.00 0.41 H new ATOM 0 HB2 HIS A1119 11.517 -6.031 4.086 1.00 0.51 H new ATOM 0 HB3 HIS A1119 12.226 -4.467 3.739 1.00 0.51 H new ATOM 0 HD2 HIS A1119 11.045 -2.456 5.784 1.00 0.78 H new ATOM 0 HE1 HIS A1119 11.415 -5.439 8.776 1.00 1.05 H new ATOM 0 HE2 HIS A1119 11.105 -2.948 8.344 1.00 0.93 H new ATOM 241 N GLN A1120 9.277 -5.046 1.182 1.00 0.40 N ATOM 242 CA GLN A1120 9.355 -5.216 -0.261 1.00 0.38 C ATOM 243 C GLN A1120 9.168 -3.865 -0.940 1.00 0.29 C ATOM 244 O GLN A1120 8.514 -2.978 -0.393 1.00 0.39 O ATOM 245 CB GLN A1120 8.291 -6.214 -0.733 1.00 0.49 C ATOM 246 CG GLN A1120 8.365 -6.550 -2.215 1.00 0.50 C ATOM 247 CD GLN A1120 9.724 -7.085 -2.623 1.00 1.05 C ATOM 248 OE1 GLN A1120 10.614 -6.323 -3.004 1.00 1.91 O ATOM 249 NE2 GLN A1120 9.894 -8.395 -2.545 1.00 1.51 N ATOM 0 H GLN A1120 8.343 -5.175 1.571 1.00 0.40 H new ATOM 0 HA GLN A1120 10.334 -5.613 -0.529 1.00 0.38 H new ATOM 0 HB2 GLN A1120 8.392 -7.134 -0.158 1.00 0.49 H new ATOM 0 HB3 GLN A1120 7.304 -5.807 -0.513 1.00 0.49 H new ATOM 0 HG2 GLN A1120 7.600 -7.289 -2.455 1.00 0.50 H new ATOM 0 HG3 GLN A1120 8.140 -5.657 -2.798 1.00 0.50 H new ATOM 0 HE21 GLN A1120 9.130 -8.990 -2.224 1.00 1.51 H new ATOM 0 HE22 GLN A1120 10.789 -8.810 -2.806 1.00 1.51 H new ATOM 258 N CYS A1121 9.748 -3.706 -2.117 1.00 0.21 N ATOM 259 CA CYS A1121 9.701 -2.432 -2.809 1.00 0.21 C ATOM 260 C CYS A1121 8.878 -2.519 -4.087 1.00 0.20 C ATOM 261 O CYS A1121 9.250 -3.211 -5.039 1.00 0.34 O ATOM 262 CB CYS A1121 11.118 -1.957 -3.116 1.00 0.34 C ATOM 263 SG CYS A1121 12.183 -1.850 -1.642 1.00 0.42 S ATOM 0 H CYS A1121 10.255 -4.441 -2.611 1.00 0.21 H new ATOM 0 HA CYS A1121 9.213 -1.708 -2.156 1.00 0.21 H new ATOM 0 HB2 CYS A1121 11.573 -2.638 -3.835 1.00 0.34 H new ATOM 0 HB3 CYS A1121 11.069 -0.977 -3.591 1.00 0.34 H new ATOM 268 N ILE A1122 7.754 -1.820 -4.098 1.00 0.15 N ATOM 269 CA ILE A1122 6.888 -1.763 -5.266 1.00 0.14 C ATOM 270 C ILE A1122 6.736 -0.317 -5.724 1.00 0.14 C ATOM 271 O ILE A1122 7.146 0.603 -5.023 1.00 0.18 O ATOM 272 CB ILE A1122 5.488 -2.349 -4.976 1.00 0.14 C ATOM 273 CG1 ILE A1122 4.755 -1.490 -3.947 1.00 0.13 C ATOM 274 CG2 ILE A1122 5.598 -3.790 -4.494 1.00 0.19 C ATOM 275 CD1 ILE A1122 3.330 -1.926 -3.711 1.00 0.17 C ATOM 0 H ILE A1122 7.417 -1.279 -3.302 1.00 0.15 H new ATOM 0 HA ILE A1122 7.353 -2.364 -6.048 1.00 0.14 H new ATOM 0 HB ILE A1122 4.913 -2.344 -5.902 1.00 0.14 H new ATOM 0 HG12 ILE A1122 5.299 -1.523 -3.003 1.00 0.13 H new ATOM 0 HG13 ILE A1122 4.759 -0.452 -4.281 1.00 0.13 H new ATOM 0 HG21 ILE A1122 4.601 -4.184 -4.295 1.00 0.19 H new ATOM 0 HG22 ILE A1122 6.081 -4.395 -5.262 1.00 0.19 H new ATOM 0 HG23 ILE A1122 6.190 -3.824 -3.580 1.00 0.19 H new ATOM 0 HD11 ILE A1122 2.868 -1.274 -2.970 1.00 0.17 H new ATOM 0 HD12 ILE A1122 2.772 -1.866 -4.645 1.00 0.17 H new ATOM 0 HD13 ILE A1122 3.319 -2.953 -3.347 1.00 0.17 H new ATOM 287 N SER A1123 6.162 -0.121 -6.897 1.00 0.16 N ATOM 288 CA SER A1123 5.883 1.218 -7.393 1.00 0.17 C ATOM 289 C SER A1123 4.725 1.830 -6.623 1.00 0.15 C ATOM 290 O SER A1123 3.789 1.131 -6.226 1.00 0.17 O ATOM 291 CB SER A1123 5.545 1.171 -8.886 1.00 0.24 C ATOM 292 OG SER A1123 5.002 2.407 -9.326 1.00 0.33 O ATOM 0 H SER A1123 5.879 -0.872 -7.526 1.00 0.16 H new ATOM 0 HA SER A1123 6.771 1.833 -7.250 1.00 0.17 H new ATOM 0 HB2 SER A1123 6.444 0.941 -9.458 1.00 0.24 H new ATOM 0 HB3 SER A1123 4.832 0.369 -9.076 1.00 0.24 H new ATOM 0 HG SER A1123 4.796 2.352 -10.283 1.00 0.33 H new ATOM 298 N LYS A1124 4.784 3.144 -6.424 1.00 0.17 N ATOM 299 CA LYS A1124 3.722 3.847 -5.727 1.00 0.19 C ATOM 300 C LYS A1124 2.441 3.843 -6.558 1.00 0.22 C ATOM 301 O LYS A1124 1.359 4.122 -6.043 1.00 0.25 O ATOM 302 CB LYS A1124 4.124 5.288 -5.408 1.00 0.23 C ATOM 303 CG LYS A1124 5.338 5.413 -4.501 1.00 0.25 C ATOM 304 CD LYS A1124 5.404 6.803 -3.873 1.00 0.25 C ATOM 305 CE LYS A1124 6.491 6.912 -2.813 1.00 0.30 C ATOM 306 NZ LYS A1124 6.158 6.148 -1.580 1.00 1.24 N ATOM 0 H LYS A1124 5.553 3.737 -6.735 1.00 0.17 H new ATOM 0 HA LYS A1124 3.543 3.323 -4.788 1.00 0.19 H new ATOM 0 HB2 LYS A1124 4.328 5.811 -6.342 1.00 0.23 H new ATOM 0 HB3 LYS A1124 3.280 5.793 -4.938 1.00 0.23 H new ATOM 0 HG2 LYS A1124 5.292 4.657 -3.717 1.00 0.25 H new ATOM 0 HG3 LYS A1124 6.246 5.224 -5.073 1.00 0.25 H new ATOM 0 HD2 LYS A1124 5.586 7.542 -4.653 1.00 0.25 H new ATOM 0 HD3 LYS A1124 4.439 7.042 -3.426 1.00 0.25 H new ATOM 0 HE2 LYS A1124 7.432 6.544 -3.222 1.00 0.30 H new ATOM 0 HE3 LYS A1124 6.642 7.961 -2.558 1.00 0.30 H new ATOM 0 HZ1 LYS A1124 6.303 6.753 -0.747 1.00 1.24 H new ATOM 0 HZ2 LYS A1124 5.164 5.843 -1.618 1.00 1.24 H new ATOM 0 HZ3 LYS A1124 6.774 5.313 -1.512 1.00 1.24 H new ATOM 320 N ASN A1125 2.571 3.524 -7.847 1.00 0.24 N ATOM 321 CA ASN A1125 1.412 3.446 -8.734 1.00 0.28 C ATOM 322 C ASN A1125 0.603 2.191 -8.452 1.00 0.26 C ATOM 323 O ASN A1125 -0.584 2.121 -8.761 1.00 0.32 O ATOM 324 CB ASN A1125 1.843 3.455 -10.201 1.00 0.36 C ATOM 325 CG ASN A1125 2.420 4.786 -10.632 1.00 1.03 C ATOM 326 OD1 ASN A1125 3.617 5.032 -10.485 1.00 1.75 O ATOM 327 ND2 ASN A1125 1.577 5.649 -11.172 1.00 1.69 N ATOM 0 H ASN A1125 3.463 3.317 -8.297 1.00 0.24 H new ATOM 0 HA ASN A1125 0.792 4.322 -8.543 1.00 0.28 H new ATOM 0 HB2 ASN A1125 2.585 2.673 -10.362 1.00 0.36 H new ATOM 0 HB3 ASN A1125 0.985 3.215 -10.829 1.00 0.36 H new ATOM 0 HD21 ASN A1125 1.911 6.560 -11.486 1.00 1.69 H new ATOM 0 HD22 ASN A1125 0.592 5.404 -11.275 1.00 1.69 H new ATOM 334 N TRP A1126 1.251 1.201 -7.853 1.00 0.22 N ATOM 335 CA TRP A1126 0.594 -0.063 -7.561 1.00 0.22 C ATOM 336 C TRP A1126 -0.253 0.064 -6.307 1.00 0.20 C ATOM 337 O TRP A1126 -1.203 -0.684 -6.115 1.00 0.26 O ATOM 338 CB TRP A1126 1.618 -1.189 -7.375 1.00 0.25 C ATOM 339 CG TRP A1126 2.463 -1.466 -8.585 1.00 0.31 C ATOM 340 CD1 TRP A1126 2.458 -0.795 -9.775 1.00 0.37 C ATOM 341 CD2 TRP A1126 3.437 -2.505 -8.717 1.00 0.38 C ATOM 342 NE1 TRP A1126 3.372 -1.353 -10.635 1.00 0.45 N ATOM 343 CE2 TRP A1126 3.984 -2.406 -10.009 1.00 0.45 C ATOM 344 CE3 TRP A1126 3.901 -3.512 -7.867 1.00 0.44 C ATOM 345 CZ2 TRP A1126 4.970 -3.272 -10.469 1.00 0.54 C ATOM 346 CZ3 TRP A1126 4.878 -4.372 -8.324 1.00 0.55 C ATOM 347 CH2 TRP A1126 5.405 -4.247 -9.615 1.00 0.58 C ATOM 0 H TRP A1126 2.227 1.249 -7.561 1.00 0.22 H new ATOM 0 HA TRP A1126 -0.044 -0.311 -8.409 1.00 0.22 H new ATOM 0 HB2 TRP A1126 2.272 -0.935 -6.541 1.00 0.25 H new ATOM 0 HB3 TRP A1126 1.090 -2.102 -7.099 1.00 0.25 H new ATOM 0 HD1 TRP A1126 1.827 0.051 -10.006 1.00 0.37 H new ATOM 0 HE1 TRP A1126 3.564 -1.035 -11.585 1.00 0.45 H new ATOM 0 HE3 TRP A1126 3.502 -3.615 -6.869 1.00 0.44 H new ATOM 0 HZ2 TRP A1126 5.377 -3.178 -11.465 1.00 0.54 H new ATOM 0 HZ3 TRP A1126 5.242 -5.155 -7.675 1.00 0.55 H new ATOM 0 HH2 TRP A1126 6.171 -4.935 -9.943 1.00 0.58 H new ATOM 358 N VAL A1127 0.093 1.024 -5.466 1.00 0.19 N ATOM 359 CA VAL A1127 -0.591 1.213 -4.196 1.00 0.18 C ATOM 360 C VAL A1127 -2.047 1.598 -4.412 1.00 0.19 C ATOM 361 O VAL A1127 -2.343 2.645 -4.991 1.00 0.23 O ATOM 362 CB VAL A1127 0.107 2.297 -3.348 1.00 0.21 C ATOM 363 CG1 VAL A1127 -0.611 2.505 -2.023 1.00 0.24 C ATOM 364 CG2 VAL A1127 1.565 1.936 -3.117 1.00 0.24 C ATOM 0 H VAL A1127 0.847 1.688 -5.640 1.00 0.19 H new ATOM 0 HA VAL A1127 -0.551 0.264 -3.661 1.00 0.18 H new ATOM 0 HB VAL A1127 0.066 3.235 -3.901 1.00 0.21 H new ATOM 0 HG11 VAL A1127 -0.096 3.274 -1.447 1.00 0.24 H new ATOM 0 HG12 VAL A1127 -1.638 2.818 -2.211 1.00 0.24 H new ATOM 0 HG13 VAL A1127 -0.614 1.572 -1.460 1.00 0.24 H new ATOM 0 HG21 VAL A1127 2.041 2.712 -2.517 1.00 0.24 H new ATOM 0 HG22 VAL A1127 1.625 0.983 -2.592 1.00 0.24 H new ATOM 0 HG23 VAL A1127 2.076 1.854 -4.076 1.00 0.24 H new ATOM 374 N CYS A1128 -2.945 0.728 -3.955 1.00 0.19 N ATOM 375 CA CYS A1128 -4.380 0.966 -4.054 1.00 0.26 C ATOM 376 C CYS A1128 -4.808 1.009 -5.523 1.00 0.27 C ATOM 377 O CYS A1128 -5.445 1.955 -5.993 1.00 0.37 O ATOM 378 CB CYS A1128 -4.749 2.256 -3.307 1.00 0.32 C ATOM 379 SG CYS A1128 -6.501 2.767 -3.433 1.00 0.58 S ATOM 0 H CYS A1128 -2.699 -0.156 -3.509 1.00 0.19 H new ATOM 0 HA CYS A1128 -4.921 0.145 -3.582 1.00 0.26 H new ATOM 0 HB2 CYS A1128 -4.501 2.128 -2.253 1.00 0.32 H new ATOM 0 HB3 CYS A1128 -4.125 3.065 -3.686 1.00 0.32 H new ATOM 0 HG CYS A1128 -6.898 2.654 -4.666 1.00 0.58 H new ATOM 384 N ASP A1129 -4.425 -0.027 -6.251 1.00 0.25 N ATOM 385 CA ASP A1129 -4.823 -0.180 -7.648 1.00 0.30 C ATOM 386 C ASP A1129 -5.808 -1.338 -7.774 1.00 0.37 C ATOM 387 O ASP A1129 -6.069 -1.830 -8.870 1.00 0.41 O ATOM 388 CB ASP A1129 -3.596 -0.422 -8.540 1.00 0.31 C ATOM 389 CG ASP A1129 -3.133 -1.866 -8.537 1.00 0.35 C ATOM 390 OD1 ASP A1129 -2.926 -2.427 -7.443 1.00 0.31 O ATOM 391 OD2 ASP A1129 -2.963 -2.440 -9.633 1.00 0.46 O ATOM 0 H ASP A1129 -3.835 -0.781 -5.898 1.00 0.25 H new ATOM 0 HA ASP A1129 -5.305 0.740 -7.980 1.00 0.30 H new ATOM 0 HB2 ASP A1129 -3.833 -0.125 -9.562 1.00 0.31 H new ATOM 0 HB3 ASP A1129 -2.779 0.216 -8.204 1.00 0.31 H new ATOM 396 N THR A1130 -6.324 -1.762 -6.615 1.00 0.45 N ATOM 397 CA THR A1130 -7.287 -2.865 -6.471 1.00 0.56 C ATOM 398 C THR A1130 -6.679 -4.218 -6.852 1.00 0.61 C ATOM 399 O THR A1130 -7.377 -5.233 -6.920 1.00 0.73 O ATOM 400 CB THR A1130 -8.630 -2.635 -7.220 1.00 0.59 C ATOM 401 OG1 THR A1130 -8.460 -2.648 -8.643 1.00 0.56 O ATOM 402 CG2 THR A1130 -9.253 -1.314 -6.797 1.00 0.65 C ATOM 0 H THR A1130 -6.077 -1.335 -5.722 1.00 0.45 H new ATOM 0 HA THR A1130 -7.528 -2.883 -5.408 1.00 0.56 H new ATOM 0 HB THR A1130 -9.292 -3.458 -6.951 1.00 0.59 H new ATOM 0 HG1 THR A1130 -7.508 -2.741 -8.858 1.00 0.56 H new ATOM 0 HG21 THR A1130 -10.192 -1.168 -7.330 1.00 0.65 H new ATOM 0 HG22 THR A1130 -9.443 -1.329 -5.724 1.00 0.65 H new ATOM 0 HG23 THR A1130 -8.571 -0.498 -7.033 1.00 0.65 H new ATOM 410 N ASP A1131 -5.374 -4.229 -7.079 1.00 0.59 N ATOM 411 CA ASP A1131 -4.635 -5.464 -7.292 1.00 0.69 C ATOM 412 C ASP A1131 -3.553 -5.585 -6.231 1.00 0.67 C ATOM 413 O ASP A1131 -2.542 -4.893 -6.286 1.00 0.53 O ATOM 414 CB ASP A1131 -4.018 -5.485 -8.690 1.00 0.75 C ATOM 415 CG ASP A1131 -3.179 -6.722 -8.939 1.00 0.92 C ATOM 416 OD1 ASP A1131 -3.750 -7.830 -9.008 1.00 1.21 O ATOM 417 OD2 ASP A1131 -1.941 -6.596 -9.071 1.00 0.92 O ATOM 0 H ASP A1131 -4.800 -3.387 -7.121 1.00 0.59 H new ATOM 0 HA ASP A1131 -5.316 -6.311 -7.213 1.00 0.69 H new ATOM 0 HB2 ASP A1131 -4.813 -5.434 -9.434 1.00 0.75 H new ATOM 0 HB3 ASP A1131 -3.399 -4.598 -8.823 1.00 0.75 H new ATOM 422 N ASN A1132 -3.784 -6.440 -5.246 1.00 0.94 N ATOM 423 CA ASN A1132 -2.890 -6.537 -4.093 1.00 1.00 C ATOM 424 C ASN A1132 -1.467 -6.908 -4.503 1.00 0.91 C ATOM 425 O ASN A1132 -1.247 -7.867 -5.248 1.00 1.06 O ATOM 426 CB ASN A1132 -3.433 -7.537 -3.059 1.00 1.29 C ATOM 427 CG ASN A1132 -3.513 -8.965 -3.574 1.00 1.72 C ATOM 428 OD1 ASN A1132 -2.563 -9.741 -3.447 1.00 2.58 O ATOM 429 ND2 ASN A1132 -4.656 -9.331 -4.134 1.00 2.07 N ATOM 0 H ASN A1132 -4.580 -7.077 -5.218 1.00 0.94 H new ATOM 0 HA ASN A1132 -2.851 -5.549 -3.634 1.00 1.00 H new ATOM 0 HB2 ASN A1132 -2.796 -7.514 -2.175 1.00 1.29 H new ATOM 0 HB3 ASN A1132 -4.426 -7.217 -2.744 1.00 1.29 H new ATOM 0 HD21 ASN A1132 -4.773 -10.284 -4.478 1.00 2.07 H new ATOM 0 HD22 ASN A1132 -5.419 -8.660 -4.221 1.00 2.07 H new ATOM 436 N ASP A1133 -0.504 -6.123 -4.030 1.00 0.86 N ATOM 437 CA ASP A1133 0.905 -6.402 -4.275 1.00 0.77 C ATOM 438 C ASP A1133 1.574 -6.748 -2.960 1.00 0.78 C ATOM 439 O ASP A1133 0.893 -6.924 -1.950 1.00 1.28 O ATOM 440 CB ASP A1133 1.618 -5.211 -4.935 1.00 0.67 C ATOM 441 CG ASP A1133 1.023 -4.843 -6.274 1.00 0.58 C ATOM 442 OD1 ASP A1133 1.367 -5.492 -7.283 1.00 1.09 O ATOM 443 OD2 ASP A1133 0.201 -3.904 -6.325 1.00 1.00 O ATOM 0 H ASP A1133 -0.676 -5.286 -3.473 1.00 0.86 H new ATOM 0 HA ASP A1133 0.975 -7.242 -4.966 1.00 0.77 H new ATOM 0 HB2 ASP A1133 1.567 -4.349 -4.270 1.00 0.67 H new ATOM 0 HB3 ASP A1133 2.673 -5.451 -5.065 1.00 0.67 H new ATOM 448 N CYS A1134 2.896 -6.876 -2.975 1.00 0.76 N ATOM 449 CA CYS A1134 3.664 -7.156 -1.761 1.00 0.78 C ATOM 450 C CYS A1134 3.357 -8.551 -1.217 1.00 0.85 C ATOM 451 O CYS A1134 3.756 -8.889 -0.102 1.00 1.57 O ATOM 452 CB CYS A1134 3.352 -6.116 -0.677 1.00 0.82 C ATOM 453 SG CYS A1134 3.506 -4.380 -1.214 1.00 1.16 S ATOM 0 H CYS A1134 3.464 -6.790 -3.818 1.00 0.76 H new ATOM 0 HA CYS A1134 4.720 -7.107 -2.026 1.00 0.78 H new ATOM 0 HB2 CYS A1134 2.337 -6.281 -0.317 1.00 0.82 H new ATOM 0 HB3 CYS A1134 4.021 -6.281 0.168 1.00 0.82 H new ATOM 458 N GLY A1135 2.627 -9.349 -1.991 1.00 1.17 N ATOM 459 CA GLY A1135 2.220 -10.670 -1.543 1.00 1.22 C ATOM 460 C GLY A1135 1.099 -10.627 -0.514 1.00 1.18 C ATOM 461 O GLY A1135 0.117 -11.358 -0.621 1.00 1.68 O ATOM 0 H GLY A1135 2.308 -9.102 -2.928 1.00 1.17 H new ATOM 0 HA2 GLY A1135 1.895 -11.256 -2.403 1.00 1.22 H new ATOM 0 HA3 GLY A1135 3.080 -11.184 -1.114 1.00 1.22 H new ATOM 465 N ASP A1136 1.252 -9.764 0.482 1.00 1.02 N ATOM 466 CA ASP A1136 0.289 -9.661 1.572 1.00 1.11 C ATOM 467 C ASP A1136 -0.730 -8.553 1.334 1.00 0.93 C ATOM 468 O ASP A1136 -1.693 -8.417 2.085 1.00 1.35 O ATOM 469 CB ASP A1136 1.006 -9.420 2.896 1.00 1.44 C ATOM 470 CG ASP A1136 1.713 -10.656 3.407 1.00 2.10 C ATOM 471 OD1 ASP A1136 1.066 -11.471 4.097 1.00 2.47 O ATOM 472 OD2 ASP A1136 2.919 -10.818 3.130 1.00 2.85 O ATOM 0 H ASP A1136 2.040 -9.121 0.558 1.00 1.02 H new ATOM 0 HA ASP A1136 -0.248 -10.608 1.613 1.00 1.11 H new ATOM 0 HB2 ASP A1136 1.732 -8.616 2.771 1.00 1.44 H new ATOM 0 HB3 ASP A1136 0.284 -9.085 3.640 1.00 1.44 H new ATOM 477 N GLY A1137 -0.511 -7.755 0.299 1.00 0.62 N ATOM 478 CA GLY A1137 -1.463 -6.714 -0.045 1.00 0.49 C ATOM 479 C GLY A1137 -1.384 -5.524 0.886 1.00 0.36 C ATOM 480 O GLY A1137 -2.377 -4.835 1.112 1.00 0.36 O ATOM 0 H GLY A1137 0.306 -7.808 -0.309 1.00 0.62 H new ATOM 0 HA2 GLY A1137 -1.281 -6.384 -1.068 1.00 0.49 H new ATOM 0 HA3 GLY A1137 -2.472 -7.126 -0.018 1.00 0.49 H new ATOM 484 N SER A1138 -0.192 -5.262 1.402 1.00 0.32 N ATOM 485 CA SER A1138 0.013 -4.177 2.352 1.00 0.28 C ATOM 486 C SER A1138 -0.039 -2.814 1.662 1.00 0.25 C ATOM 487 O SER A1138 0.090 -1.774 2.303 1.00 0.40 O ATOM 488 CB SER A1138 1.354 -4.367 3.067 1.00 0.33 C ATOM 489 OG SER A1138 2.410 -4.557 2.135 1.00 0.44 O ATOM 0 H SER A1138 0.652 -5.789 1.178 1.00 0.32 H new ATOM 0 HA SER A1138 -0.794 -4.203 3.085 1.00 0.28 H new ATOM 0 HB2 SER A1138 1.565 -3.496 3.687 1.00 0.33 H new ATOM 0 HB3 SER A1138 1.295 -5.227 3.734 1.00 0.33 H new ATOM 0 HG SER A1138 2.726 -5.483 2.183 1.00 0.44 H new ATOM 495 N ASP A1139 -0.233 -2.826 0.354 1.00 0.18 N ATOM 496 CA ASP A1139 -0.354 -1.600 -0.411 1.00 0.18 C ATOM 497 C ASP A1139 -1.825 -1.248 -0.605 1.00 0.20 C ATOM 498 O ASP A1139 -2.186 -0.081 -0.746 1.00 0.29 O ATOM 499 CB ASP A1139 0.335 -1.754 -1.767 1.00 0.19 C ATOM 500 CG ASP A1139 -0.426 -2.666 -2.708 1.00 0.26 C ATOM 501 OD1 ASP A1139 -0.609 -3.860 -2.384 1.00 0.33 O ATOM 502 OD2 ASP A1139 -0.861 -2.188 -3.772 1.00 0.32 O ATOM 0 H ASP A1139 -0.310 -3.678 -0.202 1.00 0.18 H new ATOM 0 HA ASP A1139 0.132 -0.793 0.138 1.00 0.18 H new ATOM 0 HB2 ASP A1139 0.445 -0.772 -2.228 1.00 0.19 H new ATOM 0 HB3 ASP A1139 1.340 -2.150 -1.617 1.00 0.19 H new ATOM 507 N GLU A1140 -2.674 -2.266 -0.584 1.00 0.22 N ATOM 508 CA GLU A1140 -4.106 -2.071 -0.769 1.00 0.27 C ATOM 509 C GLU A1140 -4.795 -1.895 0.580 1.00 0.31 C ATOM 510 O GLU A1140 -5.975 -1.558 0.642 1.00 0.44 O ATOM 511 CB GLU A1140 -4.723 -3.272 -1.488 1.00 0.29 C ATOM 512 CG GLU A1140 -4.136 -3.558 -2.858 1.00 0.29 C ATOM 513 CD GLU A1140 -4.413 -2.465 -3.866 1.00 0.28 C ATOM 514 OE1 GLU A1140 -5.526 -1.904 -3.857 1.00 0.38 O ATOM 515 OE2 GLU A1140 -3.513 -2.166 -4.680 1.00 0.28 O ATOM 0 H GLU A1140 -2.396 -3.237 -0.441 1.00 0.22 H new ATOM 0 HA GLU A1140 -4.248 -1.175 -1.373 1.00 0.27 H new ATOM 0 HB2 GLU A1140 -4.599 -4.156 -0.862 1.00 0.29 H new ATOM 0 HB3 GLU A1140 -5.795 -3.104 -1.594 1.00 0.29 H new ATOM 0 HG2 GLU A1140 -3.058 -3.691 -2.764 1.00 0.29 H new ATOM 0 HG3 GLU A1140 -4.542 -4.498 -3.231 1.00 0.29 H new ATOM 522 N LYS A1141 -4.057 -2.128 1.660 1.00 0.30 N ATOM 523 CA LYS A1141 -4.623 -2.033 3.002 1.00 0.37 C ATOM 524 C LYS A1141 -5.015 -0.590 3.321 1.00 0.49 C ATOM 525 O LYS A1141 -5.950 -0.339 4.077 1.00 0.57 O ATOM 526 CB LYS A1141 -3.635 -2.571 4.044 1.00 0.47 C ATOM 527 CG LYS A1141 -2.422 -1.685 4.277 1.00 0.57 C ATOM 528 CD LYS A1141 -1.474 -2.301 5.287 1.00 0.76 C ATOM 529 CE LYS A1141 -0.274 -1.408 5.542 1.00 0.91 C ATOM 530 NZ LYS A1141 -0.647 -0.159 6.256 1.00 1.55 N ATOM 0 H LYS A1141 -3.070 -2.383 1.634 1.00 0.30 H new ATOM 0 HA LYS A1141 -5.524 -2.646 3.038 1.00 0.37 H new ATOM 0 HB2 LYS A1141 -4.160 -2.703 4.990 1.00 0.47 H new ATOM 0 HB3 LYS A1141 -3.294 -3.557 3.728 1.00 0.47 H new ATOM 0 HG2 LYS A1141 -1.899 -1.526 3.334 1.00 0.57 H new ATOM 0 HG3 LYS A1141 -2.747 -0.706 4.630 1.00 0.57 H new ATOM 0 HD2 LYS A1141 -2.003 -2.477 6.224 1.00 0.76 H new ATOM 0 HD3 LYS A1141 -1.136 -3.272 4.925 1.00 0.76 H new ATOM 0 HE2 LYS A1141 0.465 -1.954 6.129 1.00 0.91 H new ATOM 0 HE3 LYS A1141 0.197 -1.155 4.592 1.00 0.91 H new ATOM 0 HZ1 LYS A1141 0.215 0.347 6.544 1.00 1.55 H new ATOM 0 HZ2 LYS A1141 -1.210 0.447 5.625 1.00 1.55 H new ATOM 0 HZ3 LYS A1141 -1.207 -0.395 7.100 1.00 1.55 H new ATOM 544 N ASN A1142 -4.307 0.355 2.716 1.00 0.60 N ATOM 545 CA ASN A1142 -4.628 1.772 2.867 1.00 0.81 C ATOM 546 C ASN A1142 -5.743 2.144 1.893 1.00 0.91 C ATOM 547 O ASN A1142 -6.301 3.238 1.939 1.00 1.44 O ATOM 548 CB ASN A1142 -3.373 2.620 2.619 1.00 1.07 C ATOM 549 CG ASN A1142 -3.599 4.107 2.836 1.00 1.37 C ATOM 550 OD1 ASN A1142 -3.506 4.599 3.960 1.00 2.05 O ATOM 551 ND2 ASN A1142 -3.864 4.839 1.766 1.00 1.92 N ATOM 0 H ASN A1142 -3.505 0.167 2.115 1.00 0.60 H new ATOM 0 HA ASN A1142 -4.973 1.967 3.882 1.00 0.81 H new ATOM 0 HB2 ASN A1142 -2.577 2.280 3.281 1.00 1.07 H new ATOM 0 HB3 ASN A1142 -3.029 2.457 1.598 1.00 1.07 H new ATOM 0 HD21 ASN A1142 -3.999 5.846 1.857 1.00 1.92 H new ATOM 0 HD22 ASN A1142 -3.934 4.396 0.850 1.00 1.92 H new