USER MOD reduce.3.24.130724 H: found=0, std=0, add=220, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 221 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 : A 436 THR OG1 : rot 180:sc= 0 USER MOD Single : A 438 TYR OH : rot 180:sc= 0 USER MOD Single : A 439 LYS NZ :NH3+ 178:sc= 1.16 (180deg=1.05) USER MOD Single : A 440 THR OG1 : rot 180:sc= 0 USER MOD Single : A 444 LYS NZ :NH3+ -153:sc= -0.236 (180deg=-1.89!) USER MOD Single : A 445 THR OG1 : rot 180:sc= 0 USER MOD Single : A 446 TYR OH : rot 180:sc= 0 USER MOD Single : A 447 TYR OH : rot 180:sc= -0.177 USER MOD Single : A 448 TYR OH : rot 180:sc= 0 USER MOD Single : A 449 ASN : amide:sc= -1.99! C(o=-2!,f=-14!) USER MOD Single : A 450 ASN : amide:sc= 0.12 K(o=0.12,f=-4.1!) USER MOD Single : A 452 THR OG1 : rot -35:sc= 0.396 USER MOD Single : A 455 SER OG : rot 180:sc= 0 USER MOD Single : A 456 THR OG1 : rot 180:sc= 0.276 USER MOD Single : A 459 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 461 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 53 N TRP A 435 -3.831 0.587 -2.957 1.00 15.00 N ATOM 54 CA TRP A 435 -2.735 0.477 -2.009 1.00 15.00 C ATOM 55 C TRP A 435 -3.288 0.344 -0.593 1.00 15.00 C ATOM 56 O TRP A 435 -3.731 1.326 0.003 1.00 15.00 O ATOM 57 CB TRP A 435 -1.812 1.702 -2.094 1.00 15.00 C ATOM 58 CG TRP A 435 -1.464 2.105 -3.499 1.00 15.00 C ATOM 59 CD1 TRP A 435 -2.042 3.108 -4.227 1.00 15.00 C ATOM 60 CD2 TRP A 435 -0.464 1.523 -4.345 1.00 15.00 C ATOM 61 NE1 TRP A 435 -1.469 3.179 -5.469 1.00 15.00 N ATOM 62 CE2 TRP A 435 -0.499 2.220 -5.569 1.00 15.00 C ATOM 63 CE3 TRP A 435 0.456 0.483 -4.193 1.00 15.00 C ATOM 64 CZ2 TRP A 435 0.350 1.910 -6.628 1.00 15.00 C ATOM 65 CZ3 TRP A 435 1.297 0.178 -5.249 1.00 15.00 C ATOM 66 CH2 TRP A 435 1.238 0.889 -6.451 1.00 15.00 C ATOM 0 HA TRP A 435 -2.153 -0.410 -2.258 1.00 15.00 H new ATOM 0 HB2 TRP A 435 -2.293 2.543 -1.594 1.00 15.00 H new ATOM 0 HB3 TRP A 435 -0.892 1.490 -1.549 1.00 15.00 H new ATOM 0 HD1 TRP A 435 -2.835 3.751 -3.874 1.00 15.00 H new ATOM 0 HE1 TRP A 435 -1.725 3.841 -6.202 1.00 15.00 H new ATOM 0 HE3 TRP A 435 0.510 -0.073 -3.269 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 0.307 2.459 -7.557 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 2.012 -0.624 -5.142 1.00 15.00 H new ATOM 0 HH2 TRP A 435 1.908 0.625 -7.256 1.00 15.00 H new ATOM 77 N THR A 436 -3.308 -0.876 -0.078 1.00 15.00 N ATOM 78 CA THR A 436 -3.802 -1.123 1.269 1.00 15.00 C ATOM 79 C THR A 436 -2.638 -1.307 2.237 1.00 15.00 C ATOM 80 O THR A 436 -1.779 -2.160 2.032 1.00 15.00 O ATOM 81 CB THR A 436 -4.716 -2.365 1.306 1.00 15.00 C ATOM 82 OG1 THR A 436 -5.742 -2.241 0.314 1.00 15.00 O ATOM 83 CG2 THR A 436 -5.359 -2.526 2.677 1.00 15.00 C ATOM 0 H THR A 436 -2.988 -1.710 -0.571 1.00 15.00 H new ATOM 0 HA THR A 436 -4.387 -0.256 1.575 1.00 15.00 H new ATOM 0 HB THR A 436 -4.105 -3.244 1.100 1.00 15.00 H new ATOM 0 HG1 THR A 436 -6.319 -3.033 0.340 1.00 15.00 H new ATOM 0 HG21 THR A 436 -5.999 -3.409 2.678 1.00 15.00 H new ATOM 0 HG22 THR A 436 -4.582 -2.641 3.432 1.00 15.00 H new ATOM 0 HG23 THR A 436 -5.958 -1.644 2.904 1.00 15.00 H new ATOM 91 N GLU A 437 -2.611 -0.506 3.291 1.00 15.00 N ATOM 92 CA GLU A 437 -1.498 -0.530 4.230 1.00 15.00 C ATOM 93 C GLU A 437 -1.738 -1.527 5.352 1.00 15.00 C ATOM 94 O GLU A 437 -2.785 -1.514 6.003 1.00 15.00 O ATOM 95 CB GLU A 437 -1.264 0.861 4.828 1.00 15.00 C ATOM 96 CG GLU A 437 -2.464 1.426 5.570 1.00 15.00 C ATOM 97 CD GLU A 437 -2.141 2.703 6.314 1.00 15.00 C ATOM 98 OE1 GLU A 437 -2.239 3.787 5.707 1.00 15.00 O1- ATOM 99 OE2 GLU A 437 -1.795 2.625 7.512 1.00 15.00 O ATOM 0 H GLU A 437 -3.343 0.167 3.518 1.00 15.00 H new ATOM 0 HA GLU A 437 -0.613 -0.839 3.674 1.00 15.00 H new ATOM 0 HB2 GLU A 437 -0.417 0.813 5.512 1.00 15.00 H new ATOM 0 HB3 GLU A 437 -0.989 1.548 4.027 1.00 15.00 H new ATOM 0 HG2 GLU A 437 -3.268 1.618 4.860 1.00 15.00 H new ATOM 0 HG3 GLU A 437 -2.833 0.682 6.276 1.00 15.00 H new ATOM 106 N TYR A 438 -0.766 -2.391 5.572 1.00 15.00 N ATOM 107 CA TYR A 438 -0.780 -3.273 6.722 1.00 15.00 C ATOM 108 C TYR A 438 0.438 -2.994 7.586 1.00 15.00 C ATOM 109 O TYR A 438 1.578 -3.171 7.155 1.00 15.00 O ATOM 110 CB TYR A 438 -0.831 -4.739 6.287 1.00 15.00 C ATOM 111 CG TYR A 438 -2.144 -5.117 5.642 1.00 15.00 C ATOM 112 CD1 TYR A 438 -3.279 -5.314 6.416 1.00 15.00 C ATOM 113 CD2 TYR A 438 -2.256 -5.258 4.264 1.00 15.00 C ATOM 114 CE1 TYR A 438 -4.489 -5.646 5.838 1.00 15.00 C ATOM 115 CE2 TYR A 438 -3.464 -5.585 3.678 1.00 15.00 C ATOM 116 CZ TYR A 438 -4.577 -5.779 4.470 1.00 15.00 C ATOM 117 OH TYR A 438 -5.784 -6.098 3.893 1.00 15.00 O ATOM 0 H TYR A 438 0.047 -2.501 4.966 1.00 15.00 H new ATOM 0 HA TYR A 438 -1.678 -3.081 7.309 1.00 15.00 H new ATOM 0 HB2 TYR A 438 -0.019 -4.933 5.586 1.00 15.00 H new ATOM 0 HB3 TYR A 438 -0.662 -5.376 7.155 1.00 15.00 H new ATOM 0 HD1 TYR A 438 -3.215 -5.206 7.489 1.00 15.00 H new ATOM 0 HD2 TYR A 438 -1.386 -5.110 3.642 1.00 15.00 H new ATOM 0 HE1 TYR A 438 -5.361 -5.800 6.456 1.00 15.00 H new ATOM 0 HE2 TYR A 438 -3.537 -5.688 2.605 1.00 15.00 H new ATOM 0 HH TYR A 438 -5.677 -6.153 2.920 1.00 15.00 H new ATOM 127 N LYS A 439 0.188 -2.516 8.793 1.00 15.00 N ATOM 128 CA LYS A 439 1.256 -2.101 9.683 1.00 15.00 C ATOM 129 C LYS A 439 1.605 -3.198 10.682 1.00 15.00 C ATOM 130 O LYS A 439 0.764 -3.646 11.461 1.00 15.00 O ATOM 131 CB LYS A 439 0.870 -0.805 10.406 1.00 15.00 C ATOM 132 CG LYS A 439 -0.487 -0.853 11.097 1.00 15.00 C ATOM 133 CD LYS A 439 -0.846 0.491 11.715 1.00 15.00 C ATOM 134 CE LYS A 439 -1.018 1.575 10.657 1.00 15.00 C ATOM 135 NZ LYS A 439 -2.232 1.363 9.819 1.00 15.00 N1+ ATOM 0 H LYS A 439 -0.750 -2.406 9.179 1.00 15.00 H new ATOM 0 HA LYS A 439 2.145 -1.913 9.081 1.00 15.00 H new ATOM 0 HB2 LYS A 439 1.635 -0.575 11.148 1.00 15.00 H new ATOM 0 HB3 LYS A 439 0.869 0.013 9.685 1.00 15.00 H new ATOM 0 HG2 LYS A 439 -1.253 -1.140 10.377 1.00 15.00 H new ATOM 0 HG3 LYS A 439 -0.475 -1.619 11.872 1.00 15.00 H new ATOM 0 HD2 LYS A 439 -1.768 0.393 12.287 1.00 15.00 H new ATOM 0 HD3 LYS A 439 -0.066 0.788 12.416 1.00 15.00 H new ATOM 0 HE2 LYS A 439 -1.082 2.548 11.144 1.00 15.00 H new ATOM 0 HE3 LYS A 439 -0.137 1.597 10.016 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 -2.324 2.143 9.137 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 -2.146 0.463 9.305 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 -3.074 1.335 10.429 1.00 15.00 H new ATOM 149 N THR A 440 2.852 -3.629 10.643 1.00 15.00 N ATOM 150 CA THR A 440 3.354 -4.628 11.569 1.00 15.00 C ATOM 151 C THR A 440 4.074 -3.948 12.729 1.00 15.00 C ATOM 152 O THR A 440 4.627 -2.853 12.567 1.00 15.00 O ATOM 153 CB THR A 440 4.296 -5.641 10.876 1.00 15.00 C ATOM 154 OG1 THR A 440 4.879 -6.524 11.841 1.00 15.00 O ATOM 155 CG2 THR A 440 5.398 -4.932 10.103 1.00 15.00 C ATOM 0 H THR A 440 3.544 -3.298 9.971 1.00 15.00 H new ATOM 0 HA THR A 440 2.498 -5.186 11.948 1.00 15.00 H new ATOM 0 HB THR A 440 3.697 -6.219 10.172 1.00 15.00 H new ATOM 0 HG1 THR A 440 5.471 -7.160 11.387 1.00 15.00 H new ATOM 0 HG21 THR A 440 6.043 -5.671 9.628 1.00 15.00 H new ATOM 0 HG22 THR A 440 4.954 -4.294 9.339 1.00 15.00 H new ATOM 0 HG23 THR A 440 5.988 -4.322 10.787 1.00 15.00 H new ATOM 163 N ALA A 441 4.045 -4.586 13.901 1.00 15.00 N ATOM 164 CA ALA A 441 4.659 -4.038 15.113 1.00 15.00 C ATOM 165 C ALA A 441 6.169 -3.854 14.961 1.00 15.00 C ATOM 166 O ALA A 441 6.831 -3.304 15.843 1.00 15.00 O ATOM 167 CB ALA A 441 4.358 -4.936 16.300 1.00 15.00 C ATOM 0 H ALA A 441 3.598 -5.493 14.037 1.00 15.00 H new ATOM 0 HA ALA A 441 4.227 -3.052 15.282 1.00 15.00 H new ATOM 0 HB1 ALA A 441 4.818 -4.521 17.196 1.00 15.00 H new ATOM 0 HB2 ALA A 441 3.279 -5.001 16.443 1.00 15.00 H new ATOM 0 HB3 ALA A 441 4.760 -5.932 16.114 1.00 15.00 H new ATOM 173 N ASP A 442 6.705 -4.321 13.841 1.00 15.00 N ATOM 174 CA ASP A 442 8.101 -4.091 13.486 1.00 15.00 C ATOM 175 C ASP A 442 8.358 -2.599 13.259 1.00 15.00 C ATOM 176 O ASP A 442 9.501 -2.141 13.263 1.00 15.00 O ATOM 177 CB ASP A 442 8.449 -4.887 12.221 1.00 15.00 C ATOM 178 CG ASP A 442 9.814 -4.551 11.651 1.00 15.00 C ATOM 179 OD1 ASP A 442 10.828 -4.997 12.226 1.00 15.00 O1- ATOM 180 OD2 ASP A 442 9.881 -3.841 10.622 1.00 15.00 O ATOM 0 H ASP A 442 6.187 -4.869 13.154 1.00 15.00 H new ATOM 0 HA ASP A 442 8.734 -4.427 14.307 1.00 15.00 H new ATOM 0 HB2 ASP A 442 8.412 -5.952 12.450 1.00 15.00 H new ATOM 0 HB3 ASP A 442 7.690 -4.697 11.462 1.00 15.00 H new ATOM 185 N GLY A 443 7.282 -1.844 13.080 1.00 15.00 N ATOM 186 CA GLY A 443 7.406 -0.447 12.725 1.00 15.00 C ATOM 187 C GLY A 443 7.485 -0.296 11.227 1.00 15.00 C ATOM 188 O GLY A 443 8.117 0.623 10.701 1.00 15.00 O ATOM 0 H GLY A 443 6.323 -2.177 13.175 1.00 15.00 H new ATOM 0 HA2 GLY A 443 6.552 0.111 13.110 1.00 15.00 H new ATOM 0 HA3 GLY A 443 8.298 -0.024 13.188 1.00 15.00 H new ATOM 192 N LYS A 444 6.842 -1.226 10.542 1.00 15.00 N ATOM 193 CA LYS A 444 6.920 -1.316 9.101 1.00 15.00 C ATOM 194 C LYS A 444 5.524 -1.290 8.493 1.00 15.00 C ATOM 195 O LYS A 444 4.635 -2.024 8.926 1.00 15.00 O ATOM 196 CB LYS A 444 7.628 -2.613 8.714 1.00 15.00 C ATOM 197 CG LYS A 444 7.905 -2.737 7.230 1.00 15.00 C ATOM 198 CD LYS A 444 9.078 -1.873 6.792 1.00 15.00 C ATOM 199 CE LYS A 444 10.418 -2.550 7.060 1.00 15.00 C ATOM 200 NZ LYS A 444 10.789 -2.553 8.503 1.00 15.00 N1+ ATOM 0 H LYS A 444 6.252 -1.938 10.973 1.00 15.00 H new ATOM 0 HA LYS A 444 7.482 -0.463 8.720 1.00 15.00 H new ATOM 0 HB2 LYS A 444 8.571 -2.678 9.257 1.00 15.00 H new ATOM 0 HB3 LYS A 444 7.018 -3.458 9.032 1.00 15.00 H new ATOM 0 HG2 LYS A 444 8.112 -3.779 6.986 1.00 15.00 H new ATOM 0 HG3 LYS A 444 7.015 -2.450 6.670 1.00 15.00 H new ATOM 0 HD2 LYS A 444 8.989 -1.654 5.728 1.00 15.00 H new ATOM 0 HD3 LYS A 444 9.042 -0.919 7.318 1.00 15.00 H new ATOM 0 HE2 LYS A 444 10.379 -3.577 6.698 1.00 15.00 H new ATOM 0 HE3 LYS A 444 11.196 -2.041 6.491 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 11.824 -2.584 8.595 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 10.427 -1.690 8.956 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 10.375 -3.387 8.966 1.00 15.00 H new ATOM 214 N THR A 445 5.343 -0.459 7.484 1.00 15.00 N ATOM 215 CA THR A 445 4.069 -0.356 6.799 1.00 15.00 C ATOM 216 C THR A 445 4.198 -0.841 5.362 1.00 15.00 C ATOM 217 O THR A 445 4.688 -0.120 4.494 1.00 15.00 O ATOM 218 CB THR A 445 3.550 1.096 6.818 1.00 15.00 C ATOM 219 OG1 THR A 445 4.648 2.012 6.679 1.00 15.00 O ATOM 220 CG2 THR A 445 2.794 1.386 8.106 1.00 15.00 C ATOM 0 H THR A 445 6.068 0.159 7.119 1.00 15.00 H new ATOM 0 HA THR A 445 3.352 -0.987 7.324 1.00 15.00 H new ATOM 0 HB THR A 445 2.864 1.225 5.981 1.00 15.00 H new ATOM 0 HG1 THR A 445 4.310 2.932 6.690 1.00 15.00 H new ATOM 0 HG21 THR A 445 2.438 2.416 8.095 1.00 15.00 H new ATOM 0 HG22 THR A 445 1.944 0.709 8.189 1.00 15.00 H new ATOM 0 HG23 THR A 445 3.458 1.241 8.958 1.00 15.00 H new ATOM 228 N TYR A 446 3.792 -2.078 5.118 1.00 15.00 N ATOM 229 CA TYR A 446 3.852 -2.622 3.775 1.00 15.00 C ATOM 230 C TYR A 446 2.497 -2.487 3.097 1.00 15.00 C ATOM 231 O TYR A 446 1.460 -2.851 3.658 1.00 15.00 O ATOM 232 CB TYR A 446 4.343 -4.081 3.775 1.00 15.00 C ATOM 233 CG TYR A 446 3.506 -5.055 4.579 1.00 15.00 C ATOM 234 CD1 TYR A 446 3.764 -5.278 5.927 1.00 15.00 C ATOM 235 CD2 TYR A 446 2.477 -5.771 3.983 1.00 15.00 C ATOM 236 CE1 TYR A 446 3.017 -6.186 6.655 1.00 15.00 C ATOM 237 CE2 TYR A 446 1.724 -6.675 4.703 1.00 15.00 C ATOM 238 CZ TYR A 446 1.998 -6.880 6.038 1.00 15.00 C ATOM 239 OH TYR A 446 1.251 -7.787 6.755 1.00 15.00 O ATOM 0 H TYR A 446 3.422 -2.715 5.824 1.00 15.00 H new ATOM 0 HA TYR A 446 4.581 -2.047 3.204 1.00 15.00 H new ATOM 0 HB2 TYR A 446 4.385 -4.431 2.744 1.00 15.00 H new ATOM 0 HB3 TYR A 446 5.362 -4.102 4.160 1.00 15.00 H new ATOM 0 HD1 TYR A 446 4.560 -4.734 6.413 1.00 15.00 H new ATOM 0 HD2 TYR A 446 2.262 -5.617 2.936 1.00 15.00 H new ATOM 0 HE1 TYR A 446 3.231 -6.350 7.701 1.00 15.00 H new ATOM 0 HE2 TYR A 446 0.924 -7.219 4.223 1.00 15.00 H new ATOM 0 HH TYR A 446 0.574 -8.187 6.171 1.00 15.00 H new ATOM 249 N TYR A 447 2.516 -1.940 1.896 1.00 15.00 N ATOM 250 CA TYR A 447 1.302 -1.712 1.139 1.00 15.00 C ATOM 251 C TYR A 447 1.063 -2.839 0.149 1.00 15.00 C ATOM 252 O TYR A 447 1.856 -3.063 -0.771 1.00 15.00 O ATOM 253 CB TYR A 447 1.369 -0.363 0.412 1.00 15.00 C ATOM 254 CG TYR A 447 1.213 0.827 1.333 1.00 15.00 C ATOM 255 CD1 TYR A 447 2.257 1.249 2.147 1.00 15.00 C ATOM 256 CD2 TYR A 447 0.013 1.522 1.394 1.00 15.00 C ATOM 257 CE1 TYR A 447 2.108 2.329 2.996 1.00 15.00 C ATOM 258 CE2 TYR A 447 -0.143 2.602 2.241 1.00 15.00 C ATOM 259 CZ TYR A 447 0.906 3.003 3.039 1.00 15.00 C ATOM 260 OH TYR A 447 0.751 4.080 3.883 1.00 15.00 O ATOM 0 H TYR A 447 3.368 -1.643 1.421 1.00 15.00 H new ATOM 0 HA TYR A 447 0.465 -1.689 1.836 1.00 15.00 H new ATOM 0 HB2 TYR A 447 2.324 -0.287 -0.109 1.00 15.00 H new ATOM 0 HB3 TYR A 447 0.588 -0.329 -0.348 1.00 15.00 H new ATOM 0 HD1 TYR A 447 3.200 0.724 2.116 1.00 15.00 H new ATOM 0 HD2 TYR A 447 -0.812 1.213 0.769 1.00 15.00 H new ATOM 0 HE1 TYR A 447 2.929 2.644 3.623 1.00 15.00 H new ATOM 0 HE2 TYR A 447 -1.084 3.130 2.278 1.00 15.00 H new ATOM 0 HH TYR A 447 -0.155 4.441 3.789 1.00 15.00 H new ATOM 270 N TYR A 448 -0.038 -3.540 0.345 1.00 15.00 N ATOM 271 CA TYR A 448 -0.422 -4.633 -0.522 1.00 15.00 C ATOM 272 C TYR A 448 -1.278 -4.101 -1.654 1.00 15.00 C ATOM 273 O TYR A 448 -2.308 -3.465 -1.423 1.00 15.00 O ATOM 274 CB TYR A 448 -1.183 -5.701 0.266 1.00 15.00 C ATOM 275 CG TYR A 448 -1.683 -6.841 -0.591 1.00 15.00 C ATOM 276 CD1 TYR A 448 -0.799 -7.624 -1.323 1.00 15.00 C ATOM 277 CD2 TYR A 448 -3.039 -7.132 -0.674 1.00 15.00 C ATOM 278 CE1 TYR A 448 -1.252 -8.660 -2.113 1.00 15.00 C ATOM 279 CE2 TYR A 448 -3.499 -8.168 -1.461 1.00 15.00 C ATOM 280 CZ TYR A 448 -2.602 -8.928 -2.179 1.00 15.00 C ATOM 281 OH TYR A 448 -3.056 -9.963 -2.965 1.00 15.00 O ATOM 0 H TYR A 448 -0.690 -3.366 1.110 1.00 15.00 H new ATOM 0 HA TYR A 448 0.475 -5.093 -0.936 1.00 15.00 H new ATOM 0 HB2 TYR A 448 -0.532 -6.100 1.044 1.00 15.00 H new ATOM 0 HB3 TYR A 448 -2.031 -5.235 0.768 1.00 15.00 H new ATOM 0 HD1 TYR A 448 0.260 -7.418 -1.273 1.00 15.00 H new ATOM 0 HD2 TYR A 448 -3.745 -6.537 -0.113 1.00 15.00 H new ATOM 0 HE1 TYR A 448 -0.552 -9.258 -2.677 1.00 15.00 H new ATOM 0 HE2 TYR A 448 -4.556 -8.382 -1.514 1.00 15.00 H new ATOM 0 HH TYR A 448 -4.032 -10.019 -2.900 1.00 15.00 H new ATOM 291 N ASN A 449 -0.836 -4.345 -2.874 1.00 15.00 N ATOM 292 CA ASN A 449 -1.527 -3.838 -4.043 1.00 15.00 C ATOM 293 C ASN A 449 -1.683 -4.929 -5.087 1.00 15.00 C ATOM 294 O ASN A 449 -0.782 -5.754 -5.286 1.00 15.00 O ATOM 295 CB ASN A 449 -0.769 -2.651 -4.640 1.00 15.00 C ATOM 296 CG ASN A 449 0.575 -3.041 -5.220 1.00 15.00 C ATOM 297 OD1 ASN A 449 0.680 -3.378 -6.397 1.00 15.00 O ATOM 298 ND2 ASN A 449 1.610 -2.992 -4.398 1.00 15.00 N ATOM 0 H ASN A 449 -0.000 -4.892 -3.080 1.00 15.00 H new ATOM 0 HA ASN A 449 -2.518 -3.505 -3.734 1.00 15.00 H new ATOM 0 HB2 ASN A 449 -1.377 -2.194 -5.421 1.00 15.00 H new ATOM 0 HB3 ASN A 449 -0.621 -1.896 -3.868 1.00 15.00 H new ATOM 0 HD21 ASN A 449 2.541 -3.240 -4.734 1.00 15.00 H new ATOM 0 HD22 ASN A 449 1.478 -2.706 -3.428 1.00 15.00 H new ATOM 305 N ASN A 450 -2.816 -4.907 -5.771 1.00 15.00 N ATOM 306 CA ASN A 450 -3.108 -5.880 -6.815 1.00 15.00 C ATOM 307 C ASN A 450 -2.488 -5.456 -8.142 1.00 15.00 C ATOM 308 O ASN A 450 -2.597 -6.166 -9.139 1.00 15.00 O ATOM 309 CB ASN A 450 -4.621 -6.056 -6.987 1.00 15.00 C ATOM 310 CG ASN A 450 -5.307 -4.799 -7.496 1.00 15.00 C ATOM 311 OD1 ASN A 450 -4.902 -3.680 -7.181 1.00 15.00 O ATOM 312 ND2 ASN A 450 -6.349 -4.977 -8.295 1.00 15.00 N ATOM 0 H ASN A 450 -3.555 -4.220 -5.621 1.00 15.00 H new ATOM 0 HA ASN A 450 -2.673 -6.832 -6.511 1.00 15.00 H new ATOM 0 HB2 ASN A 450 -4.810 -6.874 -7.682 1.00 15.00 H new ATOM 0 HB3 ASN A 450 -5.060 -6.342 -6.031 1.00 15.00 H new ATOM 0 HD21 ASN A 450 -6.846 -4.170 -8.672 1.00 15.00 H new ATOM 0 HD22 ASN A 450 -6.654 -5.921 -8.533 1.00 15.00 H new ATOM 319 N ARG A 451 -1.841 -4.294 -8.152 1.00 15.00 N ATOM 320 CA ARG A 451 -1.171 -3.812 -9.355 1.00 15.00 C ATOM 321 C ARG A 451 0.020 -4.701 -9.689 1.00 15.00 C ATOM 322 O ARG A 451 0.154 -5.182 -10.812 1.00 15.00 O ATOM 323 CB ARG A 451 -0.707 -2.360 -9.194 1.00 15.00 C ATOM 324 CG ARG A 451 -1.837 -1.343 -9.128 1.00 15.00 C ATOM 325 CD ARG A 451 -1.284 0.071 -9.171 1.00 15.00 C ATOM 326 NE ARG A 451 -2.333 1.090 -9.176 1.00 15.00 N ATOM 327 CZ ARG A 451 -2.202 2.277 -9.765 1.00 15.00 C ATOM 328 NH1 ARG A 451 -1.106 2.559 -10.454 1.00 15.00 N1+ ATOM 329 NH2 ARG A 451 -3.171 3.176 -9.683 1.00 15.00 N ATOM 0 H ARG A 451 -1.767 -3.673 -7.346 1.00 15.00 H new ATOM 0 HA ARG A 451 -1.891 -3.850 -10.173 1.00 15.00 H new ATOM 0 HB2 ARG A 451 -0.110 -2.281 -8.286 1.00 15.00 H new ATOM 0 HB3 ARG A 451 -0.054 -2.105 -10.028 1.00 15.00 H new ATOM 0 HG2 ARG A 451 -2.522 -1.497 -9.962 1.00 15.00 H new ATOM 0 HG3 ARG A 451 -2.411 -1.487 -8.213 1.00 15.00 H new ATOM 0 HD2 ARG A 451 -0.635 0.229 -8.310 1.00 15.00 H new ATOM 0 HD3 ARG A 451 -0.666 0.188 -10.061 1.00 15.00 H new ATOM 0 HE ARG A 451 -3.212 0.880 -8.703 1.00 15.00 H new ATOM 0 HH11 ARG A 451 -0.361 1.866 -10.534 1.00 15.00 H new ATOM 0 HH12 ARG A 451 -1.007 3.469 -10.905 1.00 15.00 H new ATOM 0 HH21 ARG A 451 -4.024 2.961 -9.166 1.00 15.00 H new ATOM 0 HH22 ARG A 451 -3.064 4.083 -10.136 1.00 15.00 H new ATOM 343 N THR A 452 0.884 -4.912 -8.708 1.00 15.00 N ATOM 344 CA THR A 452 2.040 -5.773 -8.891 1.00 15.00 C ATOM 345 C THR A 452 1.844 -7.106 -8.165 1.00 15.00 C ATOM 346 O THR A 452 2.719 -7.974 -8.203 1.00 15.00 O ATOM 347 CB THR A 452 3.339 -5.085 -8.414 1.00 15.00 C ATOM 348 OG1 THR A 452 4.486 -5.834 -8.839 1.00 15.00 O ATOM 349 CG2 THR A 452 3.367 -4.936 -6.899 1.00 15.00 C ATOM 0 H THR A 452 0.806 -4.499 -7.779 1.00 15.00 H new ATOM 0 HA THR A 452 2.138 -5.969 -9.959 1.00 15.00 H new ATOM 0 HB THR A 452 3.365 -4.091 -8.860 1.00 15.00 H new ATOM 0 HG1 THR A 452 4.278 -6.791 -8.818 1.00 15.00 H new ATOM 0 HG21 THR A 452 4.294 -4.448 -6.598 1.00 15.00 H new ATOM 0 HG22 THR A 452 2.519 -4.332 -6.577 1.00 15.00 H new ATOM 0 HG23 THR A 452 3.308 -5.921 -6.435 1.00 15.00 H new ATOM 357 N LEU A 453 0.689 -7.255 -7.505 1.00 15.00 N ATOM 358 CA LEU A 453 0.348 -8.484 -6.778 1.00 15.00 C ATOM 359 C LEU A 453 1.331 -8.732 -5.637 1.00 15.00 C ATOM 360 O LEU A 453 1.562 -9.872 -5.242 1.00 15.00 O ATOM 361 CB LEU A 453 0.331 -9.703 -7.720 1.00 15.00 C ATOM 362 CG LEU A 453 -0.875 -9.815 -8.664 1.00 15.00 C ATOM 363 CD1 LEU A 453 -0.813 -8.774 -9.773 1.00 15.00 C ATOM 364 CD2 LEU A 453 -0.956 -11.216 -9.254 1.00 15.00 C ATOM 0 H LEU A 453 -0.030 -6.533 -7.460 1.00 15.00 H new ATOM 0 HA LEU A 453 -0.651 -8.349 -6.363 1.00 15.00 H new ATOM 0 HB2 LEU A 453 1.238 -9.681 -8.324 1.00 15.00 H new ATOM 0 HB3 LEU A 453 0.375 -10.606 -7.112 1.00 15.00 H new ATOM 0 HG LEU A 453 -1.775 -9.624 -8.080 1.00 15.00 H new ATOM 0 HD11 LEU A 453 -1.682 -8.882 -10.422 1.00 15.00 H new ATOM 0 HD12 LEU A 453 -0.809 -7.776 -9.335 1.00 15.00 H new ATOM 0 HD13 LEU A 453 0.096 -8.918 -10.357 1.00 15.00 H new ATOM 0 HD21 LEU A 453 -1.816 -11.281 -9.921 1.00 15.00 H new ATOM 0 HD22 LEU A 453 -0.045 -11.428 -9.814 1.00 15.00 H new ATOM 0 HD23 LEU A 453 -1.065 -11.944 -8.450 1.00 15.00 H new ATOM 376 N GLU A 454 1.861 -7.661 -5.070 1.00 15.00 N ATOM 377 CA GLU A 454 2.924 -7.777 -4.082 1.00 15.00 C ATOM 378 C GLU A 454 2.821 -6.666 -3.045 1.00 15.00 C ATOM 379 O GLU A 454 2.355 -5.567 -3.346 1.00 15.00 O ATOM 380 CB GLU A 454 4.287 -7.732 -4.783 1.00 15.00 C ATOM 381 CG GLU A 454 5.473 -7.828 -3.835 1.00 15.00 C ATOM 382 CD GLU A 454 6.792 -7.981 -4.559 1.00 15.00 C ATOM 383 OE1 GLU A 454 7.181 -9.134 -4.846 1.00 15.00 O1- ATOM 384 OE2 GLU A 454 7.449 -6.959 -4.834 1.00 15.00 O ATOM 0 H GLU A 454 1.575 -6.704 -5.275 1.00 15.00 H new ATOM 0 HA GLU A 454 2.820 -8.731 -3.564 1.00 15.00 H new ATOM 0 HB2 GLU A 454 4.342 -8.550 -5.501 1.00 15.00 H new ATOM 0 HB3 GLU A 454 4.362 -6.804 -5.350 1.00 15.00 H new ATOM 0 HG2 GLU A 454 5.507 -6.934 -3.212 1.00 15.00 H new ATOM 0 HG3 GLU A 454 5.330 -8.677 -3.167 1.00 15.00 H new ATOM 391 N SER A 455 3.261 -6.958 -1.830 1.00 15.00 N ATOM 392 CA SER A 455 3.296 -5.962 -0.775 1.00 15.00 C ATOM 393 C SER A 455 4.633 -5.233 -0.791 1.00 15.00 C ATOM 394 O SER A 455 5.680 -5.825 -0.529 1.00 15.00 O ATOM 395 CB SER A 455 3.061 -6.621 0.586 1.00 15.00 C ATOM 396 OG SER A 455 1.838 -7.341 0.597 1.00 15.00 O ATOM 0 H SER A 455 3.599 -7.879 -1.552 1.00 15.00 H new ATOM 0 HA SER A 455 2.501 -5.237 -0.948 1.00 15.00 H new ATOM 0 HB2 SER A 455 3.886 -7.295 0.815 1.00 15.00 H new ATOM 0 HB3 SER A 455 3.046 -5.859 1.365 1.00 15.00 H new ATOM 0 HG SER A 455 1.710 -7.755 1.476 1.00 15.00 H new ATOM 402 N THR A 456 4.592 -3.953 -1.121 1.00 15.00 N ATOM 403 CA THR A 456 5.800 -3.154 -1.220 1.00 15.00 C ATOM 404 C THR A 456 6.005 -2.335 0.052 1.00 15.00 C ATOM 405 O THR A 456 5.041 -1.922 0.698 1.00 15.00 O ATOM 406 CB THR A 456 5.757 -2.216 -2.452 1.00 15.00 C ATOM 407 OG1 THR A 456 6.944 -1.410 -2.514 1.00 15.00 O ATOM 408 CG2 THR A 456 4.529 -1.314 -2.418 1.00 15.00 C ATOM 0 H THR A 456 3.732 -3.444 -1.325 1.00 15.00 H new ATOM 0 HA THR A 456 6.639 -3.838 -1.343 1.00 15.00 H new ATOM 0 HB THR A 456 5.701 -2.844 -3.341 1.00 15.00 H new ATOM 0 HG1 THR A 456 6.901 -0.825 -3.299 1.00 15.00 H new ATOM 0 HG21 THR A 456 4.528 -0.668 -3.296 1.00 15.00 H new ATOM 0 HG22 THR A 456 3.627 -1.927 -2.417 1.00 15.00 H new ATOM 0 HG23 THR A 456 4.552 -0.701 -1.517 1.00 15.00 H new ATOM 416 N PHE A 457 7.260 -2.115 0.409 1.00 15.00 N ATOM 417 CA PHE A 457 7.592 -1.327 1.588 1.00 15.00 C ATOM 418 C PHE A 457 7.830 0.124 1.193 1.00 15.00 C ATOM 419 O PHE A 457 8.135 0.974 2.034 1.00 15.00 O ATOM 420 CB PHE A 457 8.839 -1.894 2.273 1.00 15.00 C ATOM 421 CG PHE A 457 8.678 -3.311 2.750 1.00 15.00 C ATOM 422 CD1 PHE A 457 8.144 -3.576 3.999 1.00 15.00 C ATOM 423 CD2 PHE A 457 9.069 -4.376 1.952 1.00 15.00 C ATOM 424 CE1 PHE A 457 8.001 -4.876 4.447 1.00 15.00 C ATOM 425 CE2 PHE A 457 8.926 -5.678 2.392 1.00 15.00 C ATOM 426 CZ PHE A 457 8.392 -5.929 3.642 1.00 15.00 C ATOM 0 H PHE A 457 8.068 -2.471 -0.101 1.00 15.00 H new ATOM 0 HA PHE A 457 6.757 -1.374 2.287 1.00 15.00 H new ATOM 0 HB2 PHE A 457 9.677 -1.848 1.577 1.00 15.00 H new ATOM 0 HB3 PHE A 457 9.095 -1.261 3.123 1.00 15.00 H new ATOM 0 HD1 PHE A 457 7.835 -2.757 4.632 1.00 15.00 H new ATOM 0 HD2 PHE A 457 9.490 -4.185 0.976 1.00 15.00 H new ATOM 0 HE1 PHE A 457 7.584 -5.068 5.425 1.00 15.00 H new ATOM 0 HE2 PHE A 457 9.231 -6.499 1.760 1.00 15.00 H new ATOM 0 HZ PHE A 457 8.281 -6.946 3.989 1.00 15.00 H new ATOM 436 N GLU A 458 7.684 0.397 -0.094 1.00 15.00 N ATOM 437 CA GLU A 458 7.900 1.729 -0.626 1.00 15.00 C ATOM 438 C GLU A 458 6.571 2.370 -0.997 1.00 15.00 C ATOM 439 O GLU A 458 5.817 1.825 -1.805 1.00 15.00 O ATOM 440 CB GLU A 458 8.819 1.663 -1.844 1.00 15.00 C ATOM 441 CG GLU A 458 9.124 3.020 -2.453 1.00 15.00 C ATOM 442 CD GLU A 458 10.184 2.938 -3.526 1.00 15.00 C ATOM 443 OE1 GLU A 458 11.380 2.922 -3.175 1.00 15.00 O1- ATOM 444 OE2 GLU A 458 9.828 2.870 -4.721 1.00 15.00 O ATOM 0 H GLU A 458 7.414 -0.295 -0.793 1.00 15.00 H new ATOM 0 HA GLU A 458 8.377 2.342 0.139 1.00 15.00 H new ATOM 0 HB2 GLU A 458 9.755 1.185 -1.556 1.00 15.00 H new ATOM 0 HB3 GLU A 458 8.358 1.030 -2.602 1.00 15.00 H new ATOM 0 HG2 GLU A 458 8.212 3.439 -2.877 1.00 15.00 H new ATOM 0 HG3 GLU A 458 9.454 3.702 -1.670 1.00 15.00 H new ATOM 451 N LYS A 459 6.290 3.516 -0.397 1.00 15.00 N ATOM 452 CA LYS A 459 5.047 4.230 -0.646 1.00 15.00 C ATOM 453 C LYS A 459 5.108 4.989 -1.968 1.00 15.00 C ATOM 454 O LYS A 459 5.937 5.882 -2.143 1.00 15.00 O ATOM 455 CB LYS A 459 4.758 5.203 0.496 1.00 15.00 C ATOM 456 CG LYS A 459 4.616 4.534 1.852 1.00 15.00 C ATOM 457 CD LYS A 459 4.341 5.552 2.944 1.00 15.00 C ATOM 458 CE LYS A 459 3.049 6.313 2.689 1.00 15.00 C ATOM 459 NZ LYS A 459 2.825 7.372 3.704 1.00 15.00 N1+ ATOM 0 H LYS A 459 6.910 3.974 0.270 1.00 15.00 H new ATOM 0 HA LYS A 459 4.243 3.496 -0.705 1.00 15.00 H new ATOM 0 HB2 LYS A 459 5.561 5.938 0.546 1.00 15.00 H new ATOM 0 HB3 LYS A 459 3.841 5.748 0.273 1.00 15.00 H new ATOM 0 HG2 LYS A 459 3.805 3.807 1.818 1.00 15.00 H new ATOM 0 HG3 LYS A 459 5.528 3.984 2.086 1.00 15.00 H new ATOM 0 HD2 LYS A 459 4.281 5.046 3.907 1.00 15.00 H new ATOM 0 HD3 LYS A 459 5.172 6.255 3.004 1.00 15.00 H new ATOM 0 HE2 LYS A 459 3.081 6.762 1.696 1.00 15.00 H new ATOM 0 HE3 LYS A 459 2.210 5.618 2.697 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 1.935 7.869 3.497 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 2.769 6.941 4.649 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 3.614 8.050 3.679 1.00 15.00 H new ATOM 473 N PRO A 460 4.237 4.631 -2.917 1.00 15.00 N ATOM 474 CA PRO A 460 4.146 5.310 -4.203 1.00 15.00 C ATOM 475 C PRO A 460 3.256 6.550 -4.134 1.00 15.00 C ATOM 476 O PRO A 460 2.289 6.595 -3.369 1.00 15.00 O ATOM 477 CB PRO A 460 3.515 4.246 -5.097 1.00 15.00 C ATOM 478 CG PRO A 460 2.643 3.454 -4.183 1.00 15.00 C ATOM 479 CD PRO A 460 3.273 3.519 -2.816 1.00 15.00 C ATOM 0 HA PRO A 460 5.111 5.673 -4.557 1.00 15.00 H new ATOM 0 HB2 PRO A 460 2.937 4.698 -5.903 1.00 15.00 H new ATOM 0 HB3 PRO A 460 4.275 3.618 -5.563 1.00 15.00 H new ATOM 0 HG2 PRO A 460 1.632 3.862 -4.163 1.00 15.00 H new ATOM 0 HG3 PRO A 460 2.563 2.422 -4.523 1.00 15.00 H new ATOM 0 HD2 PRO A 460 2.528 3.706 -2.042 1.00 15.00 H new ATOM 0 HD3 PRO A 460 3.770 2.583 -2.561 1.00 15.00 H new ATOM 487 N GLN A 461 3.561 7.532 -4.971 1.00 15.00 N ATOM 488 CA GLN A 461 2.816 8.788 -5.000 1.00 15.00 C ATOM 489 C GLN A 461 1.447 8.593 -5.666 1.00 15.00 C ATOM 490 O GLN A 461 0.670 9.535 -5.823 1.00 15.00 O ATOM 491 CB GLN A 461 3.647 9.858 -5.722 1.00 15.00 C ATOM 492 CG GLN A 461 3.026 11.248 -5.720 1.00 15.00 C ATOM 493 CD GLN A 461 4.020 12.329 -6.092 1.00 15.00 C ATOM 494 OE1 GLN A 461 4.661 12.920 -5.224 1.00 15.00 O ATOM 495 NE2 GLN A 461 4.170 12.585 -7.381 1.00 15.00 N ATOM 0 H GLN A 461 4.325 7.484 -5.645 1.00 15.00 H new ATOM 0 HA GLN A 461 2.632 9.123 -3.979 1.00 15.00 H new ATOM 0 HB2 GLN A 461 4.630 9.913 -5.255 1.00 15.00 H new ATOM 0 HB3 GLN A 461 3.802 9.544 -6.754 1.00 15.00 H new ATOM 0 HG2 GLN A 461 2.191 11.270 -6.420 1.00 15.00 H new ATOM 0 HG3 GLN A 461 2.618 11.459 -4.731 1.00 15.00 H new ATOM 0 HE21 GLN A 461 3.619 12.073 -8.070 1.00 15.00 H new ATOM 0 HE22 GLN A 461 4.836 13.295 -7.686 1.00 15.00 H new ATOM 504 N GLU A 462 1.143 7.352 -6.029 1.00 15.00 N ATOM 505 CA GLU A 462 -0.158 7.015 -6.589 1.00 15.00 C ATOM 506 C GLU A 462 -1.215 6.969 -5.483 1.00 15.00 C ATOM 507 O GLU A 462 -2.415 6.897 -5.753 1.00 15.00 O ATOM 508 CB GLU A 462 -0.090 5.662 -7.306 1.00 15.00 C ATOM 509 CG GLU A 462 -1.381 5.263 -8.007 1.00 15.00 C ATOM 510 CD GLU A 462 -1.708 6.131 -9.208 1.00 15.00 C ATOM 511 OE1 GLU A 462 -2.010 7.329 -9.026 1.00 15.00 O ATOM 512 OE2 GLU A 462 -1.687 5.610 -10.341 1.00 15.00 O1- ATOM 0 H GLU A 462 1.782 6.562 -5.945 1.00 15.00 H new ATOM 0 HA GLU A 462 -0.437 7.783 -7.310 1.00 15.00 H new ATOM 0 HB2 GLU A 462 0.715 5.692 -8.040 1.00 15.00 H new ATOM 0 HB3 GLU A 462 0.170 4.891 -6.580 1.00 15.00 H new ATOM 0 HG2 GLU A 462 -1.305 4.224 -8.329 1.00 15.00 H new ATOM 0 HG3 GLU A 462 -2.204 5.317 -7.294 1.00 15.00 H new