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= -0.489 USER MOD Single : A1113 GLN : amide:sc= -2.21 K(o=-2.2,f=-9.5!) USER MOD Single : A1114 TYR OH : rot 180:sc= 0 USER MOD Single : A1115 THR OG1 : rot -38:sc= 1.45 USER MOD Single : A1118 ASN : amide:sc= 0 K(o=0,f=-0.78) USER MOD Single : A1119 HIS : no HD1:sc= -0.0187 X(o=-0.019,f=0) USER MOD Single : A1120 GLN : amide:sc= -0.27 X(o=-0.27,f=-0.12) USER MOD Single : A1123 SER OG : rot 160:sc= 0.673 USER MOD Single : A1124 LYS NZ :NH3+ 151:sc= 1.23 (180deg=0.623) USER MOD Single : A1125 ASN : amide:sc= -0.0786 K(o=-0.079,f=-2.1!) USER MOD Single : A1128 CYS SG : rot -53:sc= -0.165 USER MOD Single : A1130 THR OG1 : rot 14:sc= 0.831 USER MOD Single : A1132 ASN : amide:sc= 0 X(o=0,f=-0.023) USER MOD Single : A1138 SER OG : rot -100:sc= 1.32 USER MOD Single : A1141 LYS NZ :NH3+ 165:sc= 1.17 (180deg=0.991) USER MOD Single : A1142 ASN : amide:sc= -0.394 X(o=-0.39,f=-0.13) USER MOD ----------------------------------------------------------------- ATOM 80 N CYS A1109 12.843 2.116 0.321 1.00 0.72 N ATOM 81 CA CYS A1109 12.919 1.833 -1.101 1.00 0.49 C ATOM 82 C CYS A1109 13.182 3.121 -1.867 1.00 0.46 C ATOM 83 O CYS A1109 13.562 4.138 -1.276 1.00 0.62 O ATOM 84 CB CYS A1109 11.614 1.189 -1.582 1.00 0.33 C ATOM 85 SG CYS A1109 11.168 -0.346 -0.705 1.00 0.47 S ATOM 0 HA CYS A1109 13.738 1.137 -1.283 1.00 0.49 H new ATOM 0 HB2 CYS A1109 10.803 1.908 -1.467 1.00 0.33 H new ATOM 0 HB3 CYS A1109 11.700 0.973 -2.647 1.00 0.33 H new ATOM 90 N LEU A1110 12.991 3.062 -3.175 1.00 0.34 N ATOM 91 CA LEU A1110 13.120 4.221 -4.047 1.00 0.32 C ATOM 92 C LEU A1110 12.233 5.366 -3.563 1.00 0.29 C ATOM 93 O LEU A1110 11.249 5.146 -2.855 1.00 0.30 O ATOM 94 CB LEU A1110 12.685 3.811 -5.446 1.00 0.28 C ATOM 95 CG LEU A1110 13.390 4.496 -6.611 1.00 0.38 C ATOM 96 CD1 LEU A1110 14.863 4.121 -6.642 1.00 0.52 C ATOM 97 CD2 LEU A1110 12.712 4.113 -7.916 1.00 0.39 C ATOM 0 H LEU A1110 12.740 2.204 -3.666 1.00 0.34 H new ATOM 0 HA LEU A1110 14.155 4.563 -4.043 1.00 0.32 H new ATOM 0 HB2 LEU A1110 12.830 2.735 -5.546 1.00 0.28 H new ATOM 0 HB3 LEU A1110 11.615 3.998 -5.538 1.00 0.28 H new ATOM 0 HG LEU A1110 13.321 5.576 -6.480 1.00 0.38 H new ATOM 0 HD11 LEU A1110 15.348 4.620 -7.481 1.00 0.52 H new ATOM 0 HD12 LEU A1110 15.337 4.432 -5.711 1.00 0.52 H new ATOM 0 HD13 LEU A1110 14.961 3.041 -6.756 1.00 0.52 H new ATOM 0 HD21 LEU A1110 13.218 4.604 -8.747 1.00 0.39 H new ATOM 0 HD22 LEU A1110 12.762 3.032 -8.049 1.00 0.39 H new ATOM 0 HD23 LEU A1110 11.669 4.427 -7.890 1.00 0.39 H new ATOM 109 N ASP A1111 12.573 6.583 -3.966 1.00 0.35 N ATOM 110 CA ASP A1111 11.778 7.757 -3.620 1.00 0.38 C ATOM 111 C ASP A1111 10.388 7.672 -4.234 1.00 0.32 C ATOM 112 O ASP A1111 9.435 8.259 -3.725 1.00 0.42 O ATOM 113 CB ASP A1111 12.472 9.039 -4.082 1.00 0.51 C ATOM 114 CG ASP A1111 13.612 9.441 -3.172 1.00 1.37 C ATOM 115 OD1 ASP A1111 14.729 8.907 -3.333 1.00 2.32 O ATOM 116 OD2 ASP A1111 13.395 10.289 -2.284 1.00 1.53 O ATOM 0 H ASP A1111 13.396 6.785 -4.534 1.00 0.35 H new ATOM 0 HA ASP A1111 11.680 7.782 -2.535 1.00 0.38 H new ATOM 0 HB2 ASP A1111 12.852 8.898 -5.094 1.00 0.51 H new ATOM 0 HB3 ASP A1111 11.743 9.848 -4.125 1.00 0.51 H new ATOM 121 N THR A1112 10.277 6.938 -5.332 1.00 0.28 N ATOM 122 CA THR A1112 8.994 6.729 -5.978 1.00 0.31 C ATOM 123 C THR A1112 8.464 5.322 -5.703 1.00 0.24 C ATOM 124 O THR A1112 7.424 4.922 -6.229 1.00 0.30 O ATOM 125 CB THR A1112 9.097 6.962 -7.495 1.00 0.42 C ATOM 126 OG1 THR A1112 10.232 6.260 -8.019 1.00 0.45 O ATOM 127 CG2 THR A1112 9.221 8.446 -7.802 1.00 0.52 C ATOM 0 H THR A1112 11.062 6.478 -5.793 1.00 0.28 H new ATOM 0 HA THR A1112 8.295 7.453 -5.560 1.00 0.31 H new ATOM 0 HB THR A1112 8.189 6.585 -7.966 1.00 0.42 H new ATOM 0 HG1 THR A1112 10.292 6.410 -8.986 1.00 0.45 H new ATOM 0 HG21 THR A1112 9.293 8.590 -8.880 1.00 0.52 H new ATOM 0 HG22 THR A1112 8.344 8.970 -7.423 1.00 0.52 H new ATOM 0 HG23 THR A1112 10.116 8.843 -7.323 1.00 0.52 H new ATOM 135 N GLN A1113 9.186 4.571 -4.878 1.00 0.18 N ATOM 136 CA GLN A1113 8.755 3.240 -4.497 1.00 0.17 C ATOM 137 C GLN A1113 8.123 3.236 -3.118 1.00 0.17 C ATOM 138 O GLN A1113 8.401 4.098 -2.282 1.00 0.23 O ATOM 139 CB GLN A1113 9.922 2.261 -4.519 1.00 0.17 C ATOM 140 CG GLN A1113 10.258 1.752 -5.906 1.00 0.23 C ATOM 141 CD GLN A1113 11.327 0.677 -5.890 1.00 0.35 C ATOM 142 OE1 GLN A1113 12.194 0.658 -5.013 1.00 1.02 O ATOM 143 NE2 GLN A1113 11.276 -0.224 -6.856 1.00 0.67 N ATOM 0 H GLN A1113 10.070 4.865 -4.463 1.00 0.18 H new ATOM 0 HA GLN A1113 8.009 2.925 -5.226 1.00 0.17 H new ATOM 0 HB2 GLN A1113 10.801 2.747 -4.096 1.00 0.17 H new ATOM 0 HB3 GLN A1113 9.686 1.413 -3.876 1.00 0.17 H new ATOM 0 HG2 GLN A1113 9.356 1.355 -6.372 1.00 0.23 H new ATOM 0 HG3 GLN A1113 10.595 2.585 -6.523 1.00 0.23 H new ATOM 0 HE21 GLN A1113 10.542 -0.173 -7.563 1.00 0.67 H new ATOM 0 HE22 GLN A1113 11.970 -0.970 -6.895 1.00 0.67 H new ATOM 152 N TYR A1114 7.278 2.253 -2.900 1.00 0.15 N ATOM 153 CA TYR A1114 6.626 2.055 -1.622 1.00 0.16 C ATOM 154 C TYR A1114 7.242 0.854 -0.930 1.00 0.15 C ATOM 155 O TYR A1114 7.749 -0.056 -1.586 1.00 0.15 O ATOM 156 CB TYR A1114 5.124 1.838 -1.817 1.00 0.18 C ATOM 157 CG TYR A1114 4.336 1.686 -0.531 1.00 0.22 C ATOM 158 CD1 TYR A1114 4.145 2.768 0.321 1.00 0.33 C ATOM 159 CD2 TYR A1114 3.791 0.462 -0.167 1.00 0.21 C ATOM 160 CE1 TYR A1114 3.433 2.636 1.498 1.00 0.39 C ATOM 161 CE2 TYR A1114 3.076 0.322 1.007 1.00 0.26 C ATOM 162 CZ TYR A1114 2.881 1.404 1.823 1.00 0.34 C ATOM 163 OH TYR A1114 2.193 1.273 3.007 1.00 0.41 O ATOM 0 H TYR A1114 7.022 1.564 -3.607 1.00 0.15 H new ATOM 0 HA TYR A1114 6.766 2.943 -1.005 1.00 0.16 H new ATOM 0 HB2 TYR A1114 4.719 2.680 -2.379 1.00 0.18 H new ATOM 0 HB3 TYR A1114 4.975 0.947 -2.426 1.00 0.18 H new ATOM 0 HD1 TYR A1114 4.561 3.729 0.058 1.00 0.33 H new ATOM 0 HD2 TYR A1114 3.928 -0.394 -0.811 1.00 0.21 H new ATOM 0 HE1 TYR A1114 3.307 3.482 2.158 1.00 0.39 H new ATOM 0 HE2 TYR A1114 2.671 -0.641 1.281 1.00 0.26 H new ATOM 0 HH TYR A1114 1.865 0.354 3.095 1.00 0.41 H new ATOM 173 N THR A1115 7.197 0.857 0.382 1.00 0.18 N ATOM 174 CA THR A1115 7.764 -0.216 1.168 1.00 0.20 C ATOM 175 C THR A1115 6.661 -0.941 1.927 1.00 0.23 C ATOM 176 O THR A1115 6.189 -0.470 2.961 1.00 0.31 O ATOM 177 CB THR A1115 8.818 0.332 2.146 1.00 0.26 C ATOM 178 OG1 THR A1115 9.731 1.173 1.437 1.00 0.30 O ATOM 179 CG2 THR A1115 9.593 -0.791 2.807 1.00 0.27 C ATOM 0 H THR A1115 6.768 1.600 0.934 1.00 0.18 H new ATOM 0 HA THR A1115 8.254 -0.922 0.498 1.00 0.20 H new ATOM 0 HB THR A1115 8.300 0.898 2.920 1.00 0.26 H new ATOM 0 HG1 THR A1115 9.907 0.792 0.551 1.00 0.30 H new ATOM 0 HG21 THR A1115 10.330 -0.371 3.492 1.00 0.27 H new ATOM 0 HG22 THR A1115 8.906 -1.430 3.361 1.00 0.27 H new ATOM 0 HG23 THR A1115 10.102 -1.380 2.044 1.00 0.27 H new ATOM 187 N CYS A1116 6.233 -2.068 1.382 1.00 0.26 N ATOM 188 CA CYS A1116 5.141 -2.840 1.961 1.00 0.34 C ATOM 189 C CYS A1116 5.561 -3.589 3.221 1.00 0.40 C ATOM 190 O CYS A1116 6.691 -3.454 3.693 1.00 0.37 O ATOM 191 CB CYS A1116 4.612 -3.831 0.930 1.00 0.45 C ATOM 192 SG CYS A1116 3.765 -3.055 -0.476 1.00 0.65 S ATOM 0 H CYS A1116 6.628 -2.473 0.533 1.00 0.26 H new ATOM 0 HA CYS A1116 4.360 -2.135 2.246 1.00 0.34 H new ATOM 0 HB2 CYS A1116 5.444 -4.428 0.555 1.00 0.45 H new ATOM 0 HB3 CYS A1116 3.923 -4.518 1.422 1.00 0.45 H new ATOM 197 N ASP A1117 4.642 -4.389 3.748 1.00 0.56 N ATOM 198 CA ASP A1117 4.868 -5.168 4.964 1.00 0.69 C ATOM 199 C ASP A1117 6.130 -6.031 4.857 1.00 0.65 C ATOM 200 O ASP A1117 6.930 -6.091 5.789 1.00 0.71 O ATOM 201 CB ASP A1117 3.641 -6.044 5.248 1.00 0.93 C ATOM 202 CG ASP A1117 3.425 -7.119 4.198 1.00 1.83 C ATOM 203 OD1 ASP A1117 3.132 -6.767 3.037 1.00 2.62 O ATOM 204 OD2 ASP A1117 3.540 -8.322 4.539 1.00 2.09 O ATOM 0 H ASP A1117 3.714 -4.518 3.344 1.00 0.56 H new ATOM 0 HA ASP A1117 5.019 -4.474 5.791 1.00 0.69 H new ATOM 0 HB2 ASP A1117 3.756 -6.515 6.224 1.00 0.93 H new ATOM 0 HB3 ASP A1117 2.754 -5.412 5.301 1.00 0.93 H new ATOM 209 N ASN A1118 6.320 -6.668 3.710 1.00 0.69 N ATOM 210 CA ASN A1118 7.492 -7.517 3.487 1.00 0.75 C ATOM 211 C ASN A1118 8.679 -6.698 2.999 1.00 0.59 C ATOM 212 O ASN A1118 9.626 -7.247 2.440 1.00 0.65 O ATOM 213 CB ASN A1118 7.180 -8.610 2.459 1.00 0.98 C ATOM 214 CG ASN A1118 6.180 -9.632 2.960 1.00 1.77 C ATOM 215 OD1 ASN A1118 6.118 -9.926 4.153 1.00 2.75 O ATOM 216 ND2 ASN A1118 5.397 -10.189 2.049 1.00 2.02 N ATOM 0 H ASN A1118 5.681 -6.616 2.917 1.00 0.69 H new ATOM 0 HA ASN A1118 7.747 -7.977 4.442 1.00 0.75 H new ATOM 0 HB2 ASN A1118 6.793 -8.147 1.552 1.00 0.98 H new ATOM 0 HB3 ASN A1118 8.105 -9.119 2.187 1.00 0.98 H new ATOM 0 HD21 ASN A1118 4.710 -10.890 2.327 1.00 2.02 H new ATOM 0 HD22 ASN A1118 5.481 -9.917 1.070 1.00 2.02 H new ATOM 223 N HIS A1119 8.620 -5.382 3.211 1.00 0.46 N ATOM 224 CA HIS A1119 9.619 -4.454 2.676 1.00 0.41 C ATOM 225 C HIS A1119 9.669 -4.568 1.161 1.00 0.44 C ATOM 226 O HIS A1119 10.698 -4.311 0.536 1.00 0.79 O ATOM 227 CB HIS A1119 11.012 -4.706 3.266 1.00 0.51 C ATOM 228 CG HIS A1119 11.118 -4.399 4.726 1.00 0.63 C ATOM 229 ND1 HIS A1119 11.766 -5.218 5.620 1.00 0.94 N ATOM 230 CD2 HIS A1119 10.655 -3.351 5.446 1.00 0.78 C ATOM 231 CE1 HIS A1119 11.697 -4.689 6.827 1.00 1.05 C ATOM 232 NE2 HIS A1119 11.027 -3.555 6.750 1.00 0.93 N ATOM 0 H HIS A1119 7.884 -4.931 3.755 1.00 0.46 H new ATOM 0 HA HIS A1119 9.320 -3.445 2.961 1.00 0.41 H new ATOM 0 HB2 HIS A1119 11.281 -5.750 3.104 1.00 0.51 H new ATOM 0 HB3 HIS A1119 11.740 -4.102 2.724 1.00 0.51 H new ATOM 0 HD2 HIS A1119 10.096 -2.510 5.064 1.00 0.78 H new ATOM 0 HE1 HIS A1119 12.118 -5.113 7.727 1.00 1.05 H new ATOM 0 HE2 HIS A1119 10.820 -2.933 7.531 1.00 0.93 H new ATOM 241 N GLN A1120 8.539 -4.954 0.583 1.00 0.40 N ATOM 242 CA GLN A1120 8.443 -5.157 -0.847 1.00 0.38 C ATOM 243 C GLN A1120 8.457 -3.810 -1.547 1.00 0.29 C ATOM 244 O GLN A1120 7.532 -3.014 -1.388 1.00 0.39 O ATOM 245 CB GLN A1120 7.158 -5.917 -1.184 1.00 0.49 C ATOM 246 CG GLN A1120 7.119 -6.475 -2.598 1.00 0.50 C ATOM 247 CD GLN A1120 8.166 -7.545 -2.829 1.00 1.05 C ATOM 248 OE1 GLN A1120 7.935 -8.724 -2.556 1.00 1.91 O ATOM 249 NE2 GLN A1120 9.317 -7.149 -3.349 1.00 1.51 N ATOM 0 H GLN A1120 7.673 -5.133 1.092 1.00 0.40 H new ATOM 0 HA GLN A1120 9.293 -5.748 -1.188 1.00 0.38 H new ATOM 0 HB2 GLN A1120 7.039 -6.738 -0.477 1.00 0.49 H new ATOM 0 HB3 GLN A1120 6.307 -5.250 -1.044 1.00 0.49 H new ATOM 0 HG2 GLN A1120 6.130 -6.890 -2.794 1.00 0.50 H new ATOM 0 HG3 GLN A1120 7.271 -5.663 -3.310 1.00 0.50 H new ATOM 0 HE21 GLN A1120 9.469 -6.163 -3.561 1.00 1.51 H new ATOM 0 HE22 GLN A1120 10.052 -7.830 -3.538 1.00 1.51 H new ATOM 258 N CYS A1121 9.524 -3.545 -2.281 1.00 0.21 N ATOM 259 CA CYS A1121 9.660 -2.285 -2.983 1.00 0.21 C ATOM 260 C CYS A1121 8.875 -2.312 -4.282 1.00 0.20 C ATOM 261 O CYS A1121 9.332 -2.843 -5.297 1.00 0.34 O ATOM 262 CB CYS A1121 11.133 -1.988 -3.254 1.00 0.34 C ATOM 263 SG CYS A1121 12.133 -1.797 -1.742 1.00 0.42 S ATOM 0 H CYS A1121 10.307 -4.187 -2.405 1.00 0.21 H new ATOM 0 HA CYS A1121 9.255 -1.492 -2.355 1.00 0.21 H new ATOM 0 HB2 CYS A1121 11.552 -2.794 -3.857 1.00 0.34 H new ATOM 0 HB3 CYS A1121 11.208 -1.076 -3.846 1.00 0.34 H new ATOM 268 N ILE A1122 7.685 -1.748 -4.233 1.00 0.15 N ATOM 269 CA ILE A1122 6.843 -1.622 -5.407 1.00 0.14 C ATOM 270 C ILE A1122 6.714 -0.159 -5.772 1.00 0.14 C ATOM 271 O ILE A1122 7.219 0.700 -5.060 1.00 0.18 O ATOM 272 CB ILE A1122 5.439 -2.209 -5.172 1.00 0.14 C ATOM 273 CG1 ILE A1122 4.732 -1.465 -4.036 1.00 0.13 C ATOM 274 CG2 ILE A1122 5.532 -3.698 -4.868 1.00 0.19 C ATOM 275 CD1 ILE A1122 3.277 -1.843 -3.887 1.00 0.17 C ATOM 0 H ILE A1122 7.275 -1.365 -3.381 1.00 0.15 H new ATOM 0 HA ILE A1122 7.311 -2.182 -6.217 1.00 0.14 H new ATOM 0 HB ILE A1122 4.851 -2.081 -6.081 1.00 0.14 H new ATOM 0 HG12 ILE A1122 5.251 -1.669 -3.099 1.00 0.13 H new ATOM 0 HG13 ILE A1122 4.805 -0.392 -4.213 1.00 0.13 H new ATOM 0 HG21 ILE A1122 4.532 -4.099 -4.704 1.00 0.19 H new ATOM 0 HG22 ILE A1122 5.996 -4.213 -5.709 1.00 0.19 H new ATOM 0 HG23 ILE A1122 6.135 -3.850 -3.973 1.00 0.19 H new ATOM 0 HD11 ILE A1122 2.837 -1.279 -3.064 1.00 0.17 H new ATOM 0 HD12 ILE A1122 2.745 -1.613 -4.810 1.00 0.17 H new ATOM 0 HD13 ILE A1122 3.198 -2.910 -3.679 1.00 0.17 H new ATOM 287 N SER A1123 6.050 0.135 -6.867 1.00 0.16 N ATOM 288 CA SER A1123 5.801 1.515 -7.227 1.00 0.17 C ATOM 289 C SER A1123 4.716 2.095 -6.334 1.00 0.15 C ATOM 290 O SER A1123 3.786 1.393 -5.934 1.00 0.17 O ATOM 291 CB SER A1123 5.372 1.619 -8.688 1.00 0.24 C ATOM 292 OG SER A1123 4.883 2.918 -8.978 1.00 0.33 O ATOM 0 H SER A1123 5.675 -0.554 -7.519 1.00 0.16 H new ATOM 0 HA SER A1123 6.723 2.080 -7.091 1.00 0.17 H new ATOM 0 HB2 SER A1123 6.217 1.390 -9.337 1.00 0.24 H new ATOM 0 HB3 SER A1123 4.599 0.879 -8.898 1.00 0.24 H new ATOM 0 HG SER A1123 4.916 3.072 -9.945 1.00 0.33 H new ATOM 298 N LYS A1124 4.833 3.383 -6.028 1.00 0.17 N ATOM 299 CA LYS A1124 3.794 4.086 -5.289 1.00 0.19 C ATOM 300 C LYS A1124 2.517 4.164 -6.118 1.00 0.22 C ATOM 301 O LYS A1124 1.447 4.485 -5.600 1.00 0.25 O ATOM 302 CB LYS A1124 4.256 5.491 -4.901 1.00 0.23 C ATOM 303 CG LYS A1124 5.279 5.509 -3.779 1.00 0.25 C ATOM 304 CD LYS A1124 5.728 6.924 -3.459 1.00 0.25 C ATOM 305 CE LYS A1124 6.693 6.952 -2.284 1.00 0.30 C ATOM 306 NZ LYS A1124 7.214 8.319 -2.033 1.00 1.24 N ATOM 0 H LYS A1124 5.636 3.959 -6.280 1.00 0.17 H new ATOM 0 HA LYS A1124 3.590 3.528 -4.375 1.00 0.19 H new ATOM 0 HB2 LYS A1124 4.683 5.979 -5.778 1.00 0.23 H new ATOM 0 HB3 LYS A1124 3.389 6.079 -4.600 1.00 0.23 H new ATOM 0 HG2 LYS A1124 4.851 5.051 -2.887 1.00 0.25 H new ATOM 0 HG3 LYS A1124 6.143 4.907 -4.063 1.00 0.25 H new ATOM 0 HD2 LYS A1124 6.207 7.361 -4.335 1.00 0.25 H new ATOM 0 HD3 LYS A1124 4.858 7.540 -3.231 1.00 0.25 H new ATOM 0 HE2 LYS A1124 6.188 6.585 -1.390 1.00 0.30 H new ATOM 0 HE3 LYS A1124 7.525 6.276 -2.480 1.00 0.30 H new ATOM 0 HZ1 LYS A1124 7.439 8.425 -1.023 1.00 1.24 H new ATOM 0 HZ2 LYS A1124 8.074 8.472 -2.597 1.00 1.24 H new ATOM 0 HZ3 LYS A1124 6.494 9.020 -2.302 1.00 1.24 H new ATOM 320 N ASN A1125 2.639 3.863 -7.409 1.00 0.24 N ATOM 321 CA ASN A1125 1.484 3.832 -8.299 1.00 0.28 C ATOM 322 C ASN A1125 0.795 2.474 -8.227 1.00 0.26 C ATOM 323 O ASN A1125 -0.349 2.326 -8.653 1.00 0.32 O ATOM 324 CB ASN A1125 1.900 4.128 -9.744 1.00 0.36 C ATOM 325 CG ASN A1125 2.408 5.546 -9.943 1.00 1.03 C ATOM 326 OD1 ASN A1125 2.961 6.166 -9.030 1.00 1.75 O ATOM 327 ND2 ASN A1125 2.228 6.071 -11.143 1.00 1.69 N ATOM 0 H ASN A1125 3.525 3.638 -7.860 1.00 0.24 H new ATOM 0 HA ASN A1125 0.786 4.604 -7.973 1.00 0.28 H new ATOM 0 HB2 ASN A1125 2.678 3.425 -10.042 1.00 0.36 H new ATOM 0 HB3 ASN A1125 1.048 3.959 -10.402 1.00 0.36 H new ATOM 0 HD21 ASN A1125 2.551 7.019 -11.339 1.00 1.69 H new ATOM 0 HD22 ASN A1125 1.767 5.528 -11.873 1.00 1.69 H new ATOM 334 N TRP A1126 1.496 1.483 -7.678 1.00 0.22 N ATOM 335 CA TRP A1126 0.941 0.139 -7.530 1.00 0.22 C ATOM 336 C TRP A1126 0.223 0.018 -6.195 1.00 0.20 C ATOM 337 O TRP A1126 -0.462 -0.969 -5.922 1.00 0.26 O ATOM 338 CB TRP A1126 2.032 -0.931 -7.627 1.00 0.25 C ATOM 339 CG TRP A1126 2.724 -0.982 -8.958 1.00 0.31 C ATOM 340 CD1 TRP A1126 2.460 -0.216 -10.059 1.00 0.37 C ATOM 341 CD2 TRP A1126 3.794 -1.858 -9.329 1.00 0.38 C ATOM 342 NE1 TRP A1126 3.307 -0.553 -11.084 1.00 0.45 N ATOM 343 CE2 TRP A1126 4.133 -1.562 -10.662 1.00 0.45 C ATOM 344 CE3 TRP A1126 4.500 -2.862 -8.662 1.00 0.44 C ATOM 345 CZ2 TRP A1126 5.149 -2.234 -11.339 1.00 0.54 C ATOM 346 CZ3 TRP A1126 5.507 -3.528 -9.333 1.00 0.55 C ATOM 347 CH2 TRP A1126 5.823 -3.212 -10.659 1.00 0.58 C ATOM 0 H TRP A1126 2.449 1.586 -7.329 1.00 0.22 H new ATOM 0 HA TRP A1126 0.234 -0.022 -8.344 1.00 0.22 H new ATOM 0 HB2 TRP A1126 2.775 -0.749 -6.850 1.00 0.25 H new ATOM 0 HB3 TRP A1126 1.589 -1.906 -7.422 1.00 0.25 H new ATOM 0 HD1 TRP A1126 1.695 0.545 -10.114 1.00 0.37 H new ATOM 0 HE1 TRP A1126 3.320 -0.123 -12.009 1.00 0.45 H new ATOM 0 HE3 TRP A1126 4.262 -3.113 -7.639 1.00 0.44 H new ATOM 0 HZ2 TRP A1126 5.395 -1.992 -12.362 1.00 0.54 H new ATOM 0 HZ3 TRP A1126 6.059 -4.305 -8.826 1.00 0.55 H new ATOM 0 HH2 TRP A1126 6.616 -3.751 -11.156 1.00 0.58 H new ATOM 358 N VAL A1127 0.406 1.027 -5.365 1.00 0.19 N ATOM 359 CA VAL A1127 -0.283 1.112 -4.091 1.00 0.18 C ATOM 360 C VAL A1127 -1.763 1.369 -4.318 1.00 0.19 C ATOM 361 O VAL A1127 -2.139 2.387 -4.909 1.00 0.23 O ATOM 362 CB VAL A1127 0.307 2.234 -3.210 1.00 0.21 C ATOM 363 CG1 VAL A1127 -0.437 2.345 -1.887 1.00 0.24 C ATOM 364 CG2 VAL A1127 1.787 1.995 -2.971 1.00 0.24 C ATOM 0 H VAL A1127 1.034 1.808 -5.553 1.00 0.19 H new ATOM 0 HA VAL A1127 -0.150 0.162 -3.573 1.00 0.18 H new ATOM 0 HB VAL A1127 0.186 3.178 -3.741 1.00 0.21 H new ATOM 0 HG11 VAL A1127 0.002 3.144 -1.289 1.00 0.24 H new ATOM 0 HG12 VAL A1127 -1.487 2.569 -2.077 1.00 0.24 H new ATOM 0 HG13 VAL A1127 -0.360 1.402 -1.346 1.00 0.24 H new ATOM 0 HG21 VAL A1127 2.189 2.794 -2.348 1.00 0.24 H new ATOM 0 HG22 VAL A1127 1.924 1.038 -2.467 1.00 0.24 H new ATOM 0 HG23 VAL A1127 2.312 1.980 -3.926 1.00 0.24 H new ATOM 374 N CYS A1128 -2.589 0.429 -3.868 1.00 0.19 N ATOM 375 CA CYS A1128 -4.035 0.530 -4.012 1.00 0.26 C ATOM 376 C CYS A1128 -4.416 0.478 -5.490 1.00 0.27 C ATOM 377 O CYS A1128 -5.185 1.305 -5.984 1.00 0.37 O ATOM 378 CB CYS A1128 -4.551 1.819 -3.357 1.00 0.32 C ATOM 379 SG CYS A1128 -6.369 1.963 -3.285 1.00 0.58 S ATOM 0 H CYS A1128 -2.276 -0.419 -3.396 1.00 0.19 H new ATOM 0 HA CYS A1128 -4.502 -0.314 -3.505 1.00 0.26 H new ATOM 0 HB2 CYS A1128 -4.155 1.879 -2.343 1.00 0.32 H new ATOM 0 HB3 CYS A1128 -4.154 2.673 -3.905 1.00 0.32 H new ATOM 0 HG CYS A1128 -6.865 1.791 -4.474 1.00 0.58 H new ATOM 384 N ASP A1129 -3.859 -0.496 -6.196 1.00 0.25 N ATOM 385 CA ASP A1129 -4.115 -0.648 -7.625 1.00 0.30 C ATOM 386 C ASP A1129 -4.911 -1.921 -7.882 1.00 0.37 C ATOM 387 O ASP A1129 -5.088 -2.338 -9.030 1.00 0.41 O ATOM 388 CB ASP A1129 -2.799 -0.679 -8.410 1.00 0.31 C ATOM 389 CG ASP A1129 -2.119 -2.038 -8.399 1.00 0.35 C ATOM 390 OD1 ASP A1129 -2.073 -2.690 -7.330 1.00 0.31 O ATOM 391 OD2 ASP A1129 -1.617 -2.452 -9.465 1.00 0.46 O ATOM 0 H ASP A1129 -3.227 -1.194 -5.804 1.00 0.25 H new ATOM 0 HA ASP A1129 -4.698 0.208 -7.965 1.00 0.30 H new ATOM 0 HB2 ASP A1129 -2.994 -0.387 -9.442 1.00 0.31 H new ATOM 0 HB3 ASP A1129 -2.118 0.063 -7.992 1.00 0.31 H new ATOM 396 N THR A1130 -5.375 -2.527 -6.790 1.00 0.45 N ATOM 397 CA THR A1130 -6.182 -3.749 -6.807 1.00 0.56 C ATOM 398 C THR A1130 -5.499 -4.894 -7.560 1.00 0.61 C ATOM 399 O THR A1130 -6.160 -5.802 -8.064 1.00 0.73 O ATOM 400 CB THR A1130 -7.613 -3.512 -7.360 1.00 0.59 C ATOM 401 OG1 THR A1130 -7.576 -2.937 -8.672 1.00 0.56 O ATOM 402 CG2 THR A1130 -8.401 -2.599 -6.432 1.00 0.65 C ATOM 0 H THR A1130 -5.197 -2.176 -5.849 1.00 0.45 H new ATOM 0 HA THR A1130 -6.276 -4.048 -5.763 1.00 0.56 H new ATOM 0 HB THR A1130 -8.105 -4.483 -7.418 1.00 0.59 H new ATOM 0 HG1 THR A1130 -6.670 -3.014 -9.038 1.00 0.56 H new ATOM 0 HG21 THR A1130 -9.401 -2.445 -6.837 1.00 0.65 H new ATOM 0 HG22 THR A1130 -8.475 -3.058 -5.446 1.00 0.65 H new ATOM 0 HG23 THR A1130 -7.892 -1.639 -6.347 1.00 0.65 H new ATOM 410 N ASP A1131 -4.174 -4.849 -7.627 1.00 0.59 N ATOM 411 CA ASP A1131 -3.398 -5.944 -8.194 1.00 0.69 C ATOM 412 C ASP A1131 -2.302 -6.340 -7.219 1.00 0.67 C ATOM 413 O ASP A1131 -1.698 -5.476 -6.577 1.00 0.53 O ATOM 414 CB ASP A1131 -2.798 -5.555 -9.543 1.00 0.75 C ATOM 415 CG ASP A1131 -2.193 -6.745 -10.260 1.00 0.92 C ATOM 416 OD1 ASP A1131 -2.950 -7.577 -10.798 1.00 1.21 O ATOM 417 OD2 ASP A1131 -0.951 -6.855 -10.295 1.00 0.92 O ATOM 0 H ASP A1131 -3.614 -4.064 -7.295 1.00 0.59 H new ATOM 0 HA ASP A1131 -4.060 -6.793 -8.362 1.00 0.69 H new ATOM 0 HB2 ASP A1131 -3.571 -5.110 -10.169 1.00 0.75 H new ATOM 0 HB3 ASP A1131 -2.032 -4.794 -9.393 1.00 0.75 H new ATOM 422 N ASN A1132 -2.063 -7.639 -7.092 1.00 0.94 N ATOM 423 CA ASN A1132 -1.165 -8.151 -6.066 1.00 1.00 C ATOM 424 C ASN A1132 0.295 -7.948 -6.443 1.00 0.91 C ATOM 425 O ASN A1132 0.852 -8.672 -7.269 1.00 1.06 O ATOM 426 CB ASN A1132 -1.435 -9.632 -5.788 1.00 1.29 C ATOM 427 CG ASN A1132 -0.576 -10.164 -4.652 1.00 1.72 C ATOM 428 OD1 ASN A1132 0.515 -10.691 -4.874 1.00 2.58 O ATOM 429 ND2 ASN A1132 -1.056 -10.014 -3.426 1.00 2.07 N ATOM 0 H ASN A1132 -2.478 -8.356 -7.686 1.00 0.94 H new ATOM 0 HA ASN A1132 -1.362 -7.582 -5.157 1.00 1.00 H new ATOM 0 HB2 ASN A1132 -2.488 -9.768 -5.541 1.00 1.29 H new ATOM 0 HB3 ASN A1132 -1.242 -10.211 -6.691 1.00 1.29 H new ATOM 0 HD21 ASN A1132 -0.517 -10.340 -2.624 1.00 2.07 H new ATOM 0 HD22 ASN A1132 -1.964 -9.572 -3.284 1.00 2.07 H new ATOM 436 N ASP A1133 0.897 -6.941 -5.838 1.00 0.86 N ATOM 437 CA ASP A1133 2.319 -6.667 -5.998 1.00 0.77 C ATOM 438 C ASP A1133 3.033 -6.851 -4.664 1.00 0.78 C ATOM 439 O ASP A1133 4.241 -7.080 -4.618 1.00 1.28 O ATOM 440 CB ASP A1133 2.540 -5.250 -6.552 1.00 0.67 C ATOM 441 CG ASP A1133 1.446 -4.299 -6.136 1.00 0.58 C ATOM 442 OD1 ASP A1133 1.234 -4.113 -4.925 1.00 1.00 O ATOM 443 OD2 ASP A1133 0.819 -3.681 -7.006 1.00 1.09 O ATOM 0 H ASP A1133 0.416 -6.287 -5.220 1.00 0.86 H new ATOM 0 HA ASP A1133 2.737 -7.372 -6.716 1.00 0.77 H new ATOM 0 HB2 ASP A1133 3.501 -4.871 -6.203 1.00 0.67 H new ATOM 0 HB3 ASP A1133 2.589 -5.291 -7.640 1.00 0.67 H new ATOM 448 N CYS A1134 2.273 -6.768 -3.579 1.00 0.76 N ATOM 449 CA CYS A1134 2.807 -7.026 -2.251 1.00 0.78 C ATOM 450 C CYS A1134 2.058 -8.175 -1.580 1.00 0.85 C ATOM 451 O CYS A1134 0.842 -8.291 -1.727 1.00 1.57 O ATOM 452 CB CYS A1134 2.738 -5.766 -1.391 1.00 0.82 C ATOM 453 SG CYS A1134 3.883 -4.459 -1.933 1.00 1.16 S ATOM 0 H CYS A1134 1.283 -6.523 -3.595 1.00 0.76 H new ATOM 0 HA CYS A1134 3.853 -7.316 -2.355 1.00 0.78 H new ATOM 0 HB2 CYS A1134 1.720 -5.378 -1.409 1.00 0.82 H new ATOM 0 HB3 CYS A1134 2.961 -6.028 -0.357 1.00 0.82 H new ATOM 458 N GLY A1135 2.793 -9.020 -0.853 1.00 1.17 N ATOM 459 CA GLY A1135 2.231 -10.244 -0.288 1.00 1.22 C ATOM 460 C GLY A1135 0.958 -10.034 0.514 1.00 1.18 C ATOM 461 O GLY A1135 -0.112 -10.517 0.129 1.00 1.68 O ATOM 0 H GLY A1135 3.781 -8.876 -0.643 1.00 1.17 H new ATOM 0 HA2 GLY A1135 2.025 -10.943 -1.098 1.00 1.22 H new ATOM 0 HA3 GLY A1135 2.978 -10.711 0.354 1.00 1.22 H new ATOM 465 N ASP A1136 1.071 -9.312 1.624 1.00 1.02 N ATOM 466 CA ASP A1136 -0.066 -9.071 2.516 1.00 1.11 C ATOM 467 C ASP A1136 -1.133 -8.214 1.846 1.00 0.93 C ATOM 468 O ASP A1136 -2.285 -8.171 2.283 1.00 1.35 O ATOM 469 CB ASP A1136 0.421 -8.396 3.805 1.00 1.44 C ATOM 470 CG ASP A1136 -0.695 -7.860 4.686 1.00 2.10 C ATOM 471 OD1 ASP A1136 -1.368 -8.666 5.365 1.00 2.47 O ATOM 472 OD2 ASP A1136 -0.922 -6.633 4.693 1.00 2.85 O ATOM 0 H ASP A1136 1.942 -8.880 1.932 1.00 1.02 H new ATOM 0 HA ASP A1136 -0.518 -10.034 2.755 1.00 1.11 H new ATOM 0 HB2 ASP A1136 1.009 -9.113 4.378 1.00 1.44 H new ATOM 0 HB3 ASP A1136 1.088 -7.575 3.542 1.00 1.44 H new ATOM 477 N GLY A1137 -0.758 -7.573 0.750 1.00 0.62 N ATOM 478 CA GLY A1137 -1.619 -6.582 0.149 1.00 0.49 C ATOM 479 C GLY A1137 -1.666 -5.350 1.014 1.00 0.36 C ATOM 480 O GLY A1137 -2.681 -4.661 1.093 1.00 0.36 O ATOM 0 H GLY A1137 0.128 -7.723 0.267 1.00 0.62 H new ATOM 0 HA2 GLY A1137 -1.253 -6.325 -0.845 1.00 0.49 H new ATOM 0 HA3 GLY A1137 -2.623 -6.988 0.024 1.00 0.49 H new ATOM 484 N SER A1138 -0.549 -5.090 1.682 1.00 0.32 N ATOM 485 CA SER A1138 -0.446 -3.989 2.616 1.00 0.28 C ATOM 486 C SER A1138 -0.502 -2.650 1.892 1.00 0.25 C ATOM 487 O SER A1138 -0.923 -1.640 2.458 1.00 0.40 O ATOM 488 CB SER A1138 0.841 -4.127 3.434 1.00 0.33 C ATOM 489 OG SER A1138 1.946 -4.446 2.601 1.00 0.44 O ATOM 0 H SER A1138 0.306 -5.638 1.588 1.00 0.32 H new ATOM 0 HA SER A1138 -1.297 -4.022 3.297 1.00 0.28 H new ATOM 0 HB2 SER A1138 1.039 -3.196 3.965 1.00 0.33 H new ATOM 0 HB3 SER A1138 0.714 -4.904 4.188 1.00 0.33 H new ATOM 0 HG SER A1138 2.132 -5.406 2.658 1.00 0.44 H new ATOM 495 N ASP A1139 -0.099 -2.659 0.632 1.00 0.18 N ATOM 496 CA ASP A1139 -0.197 -1.484 -0.215 1.00 0.18 C ATOM 497 C ASP A1139 -1.666 -1.185 -0.508 1.00 0.20 C ATOM 498 O ASP A1139 -2.073 -0.032 -0.615 1.00 0.29 O ATOM 499 CB ASP A1139 0.561 -1.718 -1.521 1.00 0.19 C ATOM 500 CG ASP A1139 -0.098 -2.770 -2.384 1.00 0.26 C ATOM 501 OD1 ASP A1139 -0.128 -3.954 -1.974 1.00 0.33 O ATOM 502 OD2 ASP A1139 -0.621 -2.415 -3.459 1.00 0.32 O ATOM 0 H ASP A1139 0.302 -3.475 0.171 1.00 0.18 H new ATOM 0 HA ASP A1139 0.246 -0.631 0.300 1.00 0.18 H new ATOM 0 HB2 ASP A1139 0.623 -0.782 -2.076 1.00 0.19 H new ATOM 0 HB3 ASP A1139 1.583 -2.023 -1.296 1.00 0.19 H new ATOM 507 N GLU A1140 -2.461 -2.243 -0.612 1.00 0.22 N ATOM 508 CA GLU A1140 -3.887 -2.112 -0.871 1.00 0.27 C ATOM 509 C GLU A1140 -4.621 -1.732 0.409 1.00 0.31 C ATOM 510 O GLU A1140 -5.533 -0.905 0.395 1.00 0.44 O ATOM 511 CB GLU A1140 -4.458 -3.425 -1.416 1.00 0.29 C ATOM 512 CG GLU A1140 -3.781 -3.926 -2.683 1.00 0.29 C ATOM 513 CD GLU A1140 -3.982 -3.010 -3.874 1.00 0.28 C ATOM 514 OE1 GLU A1140 -5.069 -2.413 -4.001 1.00 0.38 O ATOM 515 OE2 GLU A1140 -3.049 -2.888 -4.700 1.00 0.28 O ATOM 0 H GLU A1140 -2.138 -3.206 -0.520 1.00 0.22 H new ATOM 0 HA GLU A1140 -4.028 -1.328 -1.615 1.00 0.27 H new ATOM 0 HB2 GLU A1140 -4.373 -4.192 -0.646 1.00 0.29 H new ATOM 0 HB3 GLU A1140 -5.521 -3.290 -1.616 1.00 0.29 H new ATOM 0 HG2 GLU A1140 -2.713 -4.038 -2.496 1.00 0.29 H new ATOM 0 HG3 GLU A1140 -4.167 -4.916 -2.926 1.00 0.29 H new ATOM 522 N LYS A1141 -4.205 -2.332 1.521 1.00 0.30 N ATOM 523 CA LYS A1141 -4.871 -2.117 2.800 1.00 0.37 C ATOM 524 C LYS A1141 -4.645 -0.696 3.294 1.00 0.49 C ATOM 525 O LYS A1141 -5.462 -0.153 4.034 1.00 0.57 O ATOM 526 CB LYS A1141 -4.392 -3.133 3.842 1.00 0.47 C ATOM 527 CG LYS A1141 -3.088 -2.778 4.535 1.00 0.57 C ATOM 528 CD LYS A1141 -2.576 -3.958 5.345 1.00 0.76 C ATOM 529 CE LYS A1141 -1.340 -3.612 6.148 1.00 0.91 C ATOM 530 NZ LYS A1141 -0.787 -4.813 6.829 1.00 1.55 N ATOM 0 H LYS A1141 -3.410 -2.970 1.561 1.00 0.30 H new ATOM 0 HA LYS A1141 -5.941 -2.261 2.651 1.00 0.37 H new ATOM 0 HB2 LYS A1141 -5.168 -3.248 4.599 1.00 0.47 H new ATOM 0 HB3 LYS A1141 -4.275 -4.102 3.356 1.00 0.47 H new ATOM 0 HG2 LYS A1141 -2.343 -2.488 3.794 1.00 0.57 H new ATOM 0 HG3 LYS A1141 -3.239 -1.919 5.189 1.00 0.57 H new ATOM 0 HD2 LYS A1141 -3.361 -4.300 6.020 1.00 0.76 H new ATOM 0 HD3 LYS A1141 -2.350 -4.786 4.673 1.00 0.76 H new ATOM 0 HE2 LYS A1141 -0.584 -3.183 5.490 1.00 0.91 H new ATOM 0 HE3 LYS A1141 -1.586 -2.851 6.889 1.00 0.91 H new ATOM 0 HZ1 LYS A1141 0.180 -4.612 7.156 1.00 1.55 H new ATOM 0 HZ2 LYS A1141 -1.385 -5.056 7.645 1.00 1.55 H new ATOM 0 HZ3 LYS A1141 -0.769 -5.612 6.163 1.00 1.55 H new ATOM 544 N ASN A1142 -3.547 -0.090 2.865 1.00 0.60 N ATOM 545 CA ASN A1142 -3.262 1.305 3.187 1.00 0.81 C ATOM 546 C ASN A1142 -4.035 2.208 2.221 1.00 0.91 C ATOM 547 O ASN A1142 -3.519 3.193 1.694 1.00 1.44 O ATOM 548 CB ASN A1142 -1.749 1.565 3.105 1.00 1.07 C ATOM 549 CG ASN A1142 -1.326 2.879 3.749 1.00 1.37 C ATOM 550 OD1 ASN A1142 -1.058 2.937 4.951 1.00 2.05 O ATOM 551 ND2 ASN A1142 -1.248 3.938 2.958 1.00 1.92 N ATOM 0 H ASN A1142 -2.836 -0.543 2.291 1.00 0.60 H new ATOM 0 HA ASN A1142 -3.582 1.527 4.205 1.00 0.81 H new ATOM 0 HB2 ASN A1142 -1.220 0.744 3.590 1.00 1.07 H new ATOM 0 HB3 ASN A1142 -1.444 1.567 2.058 1.00 1.07 H new ATOM 0 HD21 ASN A1142 -0.958 4.839 3.339 1.00 1.92 H new ATOM 0 HD22 ASN A1142 -1.477 3.853 1.968 1.00 1.92 H new