USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 217 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 452 THR OG1 : rot 154:sc= -0.369 USER MOD Set 1.2: A 454 TYR OH : rot 180:sc= 0.0259 USER MOD Set 2.1: A 436 THR OG1 : rot 180:sc= -0.108 USER MOD Set 2.2: A 450 ASN : amide:sc= -0.284 K(o=-0.39,f=2.2) USER MOD Set 3.1: A 439 LYS NZ :NH3+ -162:sc= 0.836 (180deg=-0.112) USER MOD Set 3.2: A 445 THR OG1 : rot 180:sc= 0.945 USER MOD Single : A 438 TYR OH : rot 180:sc= 0 USER MOD Single : A 440 THR OG1 : rot 124:sc= -2.71! USER MOD Single : A 444 LYS NZ :NH3+ 142:sc= 0.89 (180deg=-1.14!) USER MOD Single : A 446 TYR OH : rot 180:sc= 0 USER MOD Single : A 447 TYR OH : rot 130:sc= -1.08 USER MOD Single : A 448 TYR OH : rot 180:sc= 0 USER MOD Single : A 449 ASN : amide:sc= -4.87! C(o=-4.9!,f=-21!) USER MOD Single : A 455 SER OG : rot 44:sc= 0.168 USER MOD Single : A 456 THR OG1 : rot 180:sc= 0.377 USER MOD Single : A 459 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 434 -9.233 -0.028 -0.467 1.00 15.00 N ATOM 72 CA GLU A 434 -8.798 -0.361 -1.816 1.00 15.00 C ATOM 73 C GLU A 434 -7.314 -0.638 -1.855 1.00 15.00 C ATOM 74 O GLU A 434 -6.832 -1.384 -2.702 1.00 15.00 O ATOM 75 CB GLU A 434 -9.130 0.759 -2.792 1.00 15.00 C ATOM 76 CG GLU A 434 -8.609 2.125 -2.396 1.00 15.00 C ATOM 77 CD GLU A 434 -9.156 3.214 -3.292 1.00 15.00 C ATOM 78 OE1 GLU A 434 -10.259 3.720 -3.008 1.00 15.00 O ATOM 79 OE2 GLU A 434 -8.499 3.554 -4.297 1.00 15.00 O ATOM 0 HA GLU A 434 -9.335 -1.261 -2.115 1.00 15.00 H new ATOM 0 HB2 GLU A 434 -8.724 0.501 -3.770 1.00 15.00 H new ATOM 0 HB3 GLU A 434 -10.213 0.817 -2.901 1.00 15.00 H new ATOM 0 HG2 GLU A 434 -8.883 2.333 -1.362 1.00 15.00 H new ATOM 0 HG3 GLU A 434 -7.520 2.127 -2.444 1.00 15.00 H new ATOM 86 N TRP A 435 -6.599 -0.042 -0.927 1.00 15.00 N ATOM 87 CA TRP A 435 -5.163 -0.156 -0.885 1.00 15.00 C ATOM 88 C TRP A 435 -4.782 -1.347 -0.053 1.00 15.00 C ATOM 89 O TRP A 435 -5.381 -1.594 0.992 1.00 15.00 O ATOM 90 CB TRP A 435 -4.551 1.112 -0.295 1.00 15.00 C ATOM 91 CG TRP A 435 -4.365 2.196 -1.304 1.00 15.00 C ATOM 92 CD1 TRP A 435 -5.299 3.086 -1.748 1.00 15.00 C ATOM 93 CD2 TRP A 435 -3.158 2.485 -2.005 1.00 15.00 C ATOM 94 NE1 TRP A 435 -4.739 3.915 -2.692 1.00 15.00 N ATOM 95 CE2 TRP A 435 -3.420 3.568 -2.860 1.00 15.00 C ATOM 96 CE3 TRP A 435 -1.877 1.928 -1.986 1.00 15.00 C ATOM 97 CZ2 TRP A 435 -2.443 4.107 -3.691 1.00 15.00 C ATOM 98 CZ3 TRP A 435 -0.912 2.461 -2.809 1.00 15.00 C ATOM 99 CH2 TRP A 435 -1.196 3.541 -3.651 1.00 15.00 C ATOM 0 H TRP A 435 -6.997 0.533 -0.184 1.00 15.00 H new ATOM 0 HA TRP A 435 -4.783 -0.286 -1.898 1.00 15.00 H new ATOM 0 HB2 TRP A 435 -5.191 1.477 0.508 1.00 15.00 H new ATOM 0 HB3 TRP A 435 -3.586 0.869 0.151 1.00 15.00 H new ATOM 0 HD1 TRP A 435 -6.323 3.133 -1.409 1.00 15.00 H new ATOM 0 HE1 TRP A 435 -5.223 4.664 -3.186 1.00 15.00 H new ATOM 0 HE3 TRP A 435 -1.649 1.095 -1.338 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 -2.659 4.940 -4.343 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 0.082 2.038 -2.805 1.00 15.00 H new ATOM 0 HH2 TRP A 435 -0.415 3.937 -4.283 1.00 15.00 H new ATOM 110 N THR A 436 -3.782 -2.080 -0.487 1.00 15.00 N ATOM 111 CA THR A 436 -3.404 -3.234 0.235 1.00 15.00 C ATOM 112 C THR A 436 -1.958 -3.100 0.674 1.00 15.00 C ATOM 113 O THR A 436 -1.143 -2.556 -0.057 1.00 15.00 O ATOM 114 CB THR A 436 -3.642 -4.562 -0.526 1.00 15.00 C ATOM 115 OG1 THR A 436 -4.954 -5.047 -0.249 1.00 15.00 O ATOM 116 CG2 THR A 436 -2.635 -5.632 -0.133 1.00 15.00 C ATOM 0 H THR A 436 -3.234 -1.887 -1.325 1.00 15.00 H new ATOM 0 HA THR A 436 -4.055 -3.293 1.107 1.00 15.00 H new ATOM 0 HB THR A 436 -3.524 -4.352 -1.589 1.00 15.00 H new ATOM 0 HG1 THR A 436 -5.102 -5.886 -0.733 1.00 15.00 H new ATOM 0 HG21 THR A 436 -2.839 -6.546 -0.691 1.00 15.00 H new ATOM 0 HG22 THR A 436 -1.627 -5.285 -0.362 1.00 15.00 H new ATOM 0 HG23 THR A 436 -2.716 -5.833 0.935 1.00 15.00 H new ATOM 124 N GLU A 437 -1.642 -3.523 1.872 1.00 15.00 N ATOM 125 CA GLU A 437 -0.247 -3.542 2.289 1.00 15.00 C ATOM 126 C GLU A 437 0.285 -4.974 2.367 1.00 15.00 C ATOM 127 O GLU A 437 -0.339 -5.858 2.954 1.00 15.00 O ATOM 128 CB GLU A 437 -0.036 -2.809 3.622 1.00 15.00 C ATOM 129 CG GLU A 437 -0.607 -3.510 4.835 1.00 15.00 C ATOM 130 CD GLU A 437 -2.108 -3.354 4.984 1.00 15.00 C ATOM 131 OE1 GLU A 437 -2.863 -4.062 4.285 1.00 15.00 O ATOM 132 OE2 GLU A 437 -2.533 -2.530 5.819 1.00 15.00 O ATOM 0 H GLU A 437 -2.309 -3.854 2.569 1.00 15.00 H new ATOM 0 HA GLU A 437 0.321 -3.006 1.529 1.00 15.00 H new ATOM 0 HB2 GLU A 437 1.034 -2.665 3.775 1.00 15.00 H new ATOM 0 HB3 GLU A 437 -0.484 -1.818 3.549 1.00 15.00 H new ATOM 0 HG2 GLU A 437 -0.366 -4.571 4.776 1.00 15.00 H new ATOM 0 HG3 GLU A 437 -0.120 -3.122 5.730 1.00 15.00 H new ATOM 139 N TYR A 438 1.439 -5.197 1.761 1.00 15.00 N ATOM 140 CA TYR A 438 2.092 -6.499 1.796 1.00 15.00 C ATOM 141 C TYR A 438 3.488 -6.367 2.370 1.00 15.00 C ATOM 142 O TYR A 438 4.145 -5.341 2.201 1.00 15.00 O ATOM 143 CB TYR A 438 2.207 -7.120 0.401 1.00 15.00 C ATOM 144 CG TYR A 438 0.909 -7.620 -0.193 1.00 15.00 C ATOM 145 CD1 TYR A 438 0.095 -8.506 0.504 1.00 15.00 C ATOM 146 CD2 TYR A 438 0.511 -7.226 -1.463 1.00 15.00 C ATOM 147 CE1 TYR A 438 -1.077 -8.985 -0.049 1.00 15.00 C ATOM 148 CE2 TYR A 438 -0.660 -7.698 -2.023 1.00 15.00 C ATOM 149 CZ TYR A 438 -1.451 -8.574 -1.311 1.00 15.00 C ATOM 150 OH TYR A 438 -2.621 -9.043 -1.865 1.00 15.00 O ATOM 0 H TYR A 438 1.948 -4.488 1.234 1.00 15.00 H new ATOM 0 HA TYR A 438 1.476 -7.145 2.421 1.00 15.00 H new ATOM 0 HB2 TYR A 438 2.635 -6.379 -0.274 1.00 15.00 H new ATOM 0 HB3 TYR A 438 2.910 -7.952 0.448 1.00 15.00 H new ATOM 0 HD1 TYR A 438 0.384 -8.825 1.495 1.00 15.00 H new ATOM 0 HD2 TYR A 438 1.128 -6.538 -2.023 1.00 15.00 H new ATOM 0 HE1 TYR A 438 -1.696 -9.677 0.503 1.00 15.00 H new ATOM 0 HE2 TYR A 438 -0.954 -7.383 -3.013 1.00 15.00 H new ATOM 0 HH TYR A 438 -2.738 -8.656 -2.758 1.00 15.00 H new ATOM 160 N LYS A 439 3.950 -7.417 3.015 1.00 15.00 N ATOM 161 CA LYS A 439 5.301 -7.444 3.540 1.00 15.00 C ATOM 162 C LYS A 439 6.058 -8.614 2.950 1.00 15.00 C ATOM 163 O LYS A 439 5.506 -9.703 2.779 1.00 15.00 O ATOM 164 CB LYS A 439 5.302 -7.603 5.060 1.00 15.00 C ATOM 165 CG LYS A 439 6.539 -7.067 5.750 1.00 15.00 C ATOM 166 CD LYS A 439 6.467 -7.315 7.247 1.00 15.00 C ATOM 167 CE LYS A 439 7.532 -6.544 7.997 1.00 15.00 C ATOM 168 NZ LYS A 439 7.246 -5.085 8.026 1.00 15.00 N ATOM 0 H LYS A 439 3.410 -8.265 3.189 1.00 15.00 H new ATOM 0 HA LYS A 439 5.775 -6.500 3.273 1.00 15.00 H new ATOM 0 HB2 LYS A 439 4.427 -7.095 5.466 1.00 15.00 H new ATOM 0 HB3 LYS A 439 5.197 -8.661 5.301 1.00 15.00 H new ATOM 0 HG2 LYS A 439 7.428 -7.546 5.339 1.00 15.00 H new ATOM 0 HG3 LYS A 439 6.635 -5.998 5.557 1.00 15.00 H new ATOM 0 HD2 LYS A 439 5.483 -7.027 7.616 1.00 15.00 H new ATOM 0 HD3 LYS A 439 6.583 -8.381 7.445 1.00 15.00 H new ATOM 0 HE2 LYS A 439 7.601 -6.920 9.018 1.00 15.00 H new ATOM 0 HE3 LYS A 439 8.501 -6.714 7.528 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 8.115 -4.566 8.266 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 6.907 -4.779 7.092 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 6.516 -4.888 8.741 1.00 15.00 H new ATOM 182 N THR A 440 7.321 -8.401 2.668 1.00 15.00 N ATOM 183 CA THR A 440 8.210 -9.502 2.429 1.00 15.00 C ATOM 184 C THR A 440 8.944 -9.710 3.729 1.00 15.00 C ATOM 185 O THR A 440 9.160 -8.744 4.463 1.00 15.00 O ATOM 186 CB THR A 440 9.183 -9.233 1.267 1.00 15.00 C ATOM 187 OG1 THR A 440 9.634 -7.883 1.313 1.00 15.00 O ATOM 188 CG2 THR A 440 8.520 -9.512 -0.074 1.00 15.00 C ATOM 0 H THR A 440 7.751 -7.478 2.600 1.00 15.00 H new ATOM 0 HA THR A 440 7.657 -10.391 2.126 1.00 15.00 H new ATOM 0 HB THR A 440 10.036 -9.903 1.374 1.00 15.00 H new ATOM 0 HG1 THR A 440 10.613 -7.866 1.350 1.00 15.00 H new ATOM 0 HG21 THR A 440 9.229 -9.314 -0.878 1.00 15.00 H new ATOM 0 HG22 THR A 440 8.207 -10.555 -0.115 1.00 15.00 H new ATOM 0 HG23 THR A 440 7.649 -8.867 -0.191 1.00 15.00 H new ATOM 196 N ALA A 441 9.299 -10.937 4.051 1.00 15.00 N ATOM 197 CA ALA A 441 9.745 -11.234 5.403 1.00 15.00 C ATOM 198 C ALA A 441 11.111 -10.608 5.716 1.00 15.00 C ATOM 199 O ALA A 441 11.638 -10.765 6.817 1.00 15.00 O ATOM 200 CB ALA A 441 9.774 -12.738 5.644 1.00 15.00 C ATOM 0 H ALA A 441 9.290 -11.732 3.412 1.00 15.00 H new ATOM 0 HA ALA A 441 9.022 -10.784 6.084 1.00 15.00 H new ATOM 0 HB1 ALA A 441 10.111 -12.937 6.661 1.00 15.00 H new ATOM 0 HB2 ALA A 441 8.774 -13.148 5.506 1.00 15.00 H new ATOM 0 HB3 ALA A 441 10.459 -13.207 4.937 1.00 15.00 H new ATOM 206 N ASP A 442 11.688 -9.900 4.745 1.00 15.00 N ATOM 207 CA ASP A 442 12.892 -9.108 4.987 1.00 15.00 C ATOM 208 C ASP A 442 12.486 -7.756 5.570 1.00 15.00 C ATOM 209 O ASP A 442 13.321 -6.901 5.860 1.00 15.00 O ATOM 210 CB ASP A 442 13.692 -8.910 3.696 1.00 15.00 C ATOM 211 CG ASP A 442 13.115 -7.831 2.805 1.00 15.00 C ATOM 212 OD1 ASP A 442 11.999 -8.018 2.283 1.00 15.00 O ATOM 213 OD2 ASP A 442 13.783 -6.793 2.611 1.00 15.00 O ATOM 0 H ASP A 442 11.342 -9.859 3.786 1.00 15.00 H new ATOM 0 HA ASP A 442 13.531 -9.640 5.692 1.00 15.00 H new ATOM 0 HB2 ASP A 442 14.721 -8.654 3.948 1.00 15.00 H new ATOM 0 HB3 ASP A 442 13.723 -9.850 3.146 1.00 15.00 H new ATOM 218 N GLY A 443 11.182 -7.590 5.738 1.00 15.00 N ATOM 219 CA GLY A 443 10.635 -6.426 6.384 1.00 15.00 C ATOM 220 C GLY A 443 10.340 -5.319 5.419 1.00 15.00 C ATOM 221 O GLY A 443 10.395 -4.142 5.768 1.00 15.00 O ATOM 0 H GLY A 443 10.481 -8.263 5.427 1.00 15.00 H new ATOM 0 HA2 GLY A 443 9.719 -6.701 6.907 1.00 15.00 H new ATOM 0 HA3 GLY A 443 11.337 -6.069 7.138 1.00 15.00 H new ATOM 225 N LYS A 444 10.017 -5.697 4.198 1.00 15.00 N ATOM 226 CA LYS A 444 9.581 -4.734 3.217 1.00 15.00 C ATOM 227 C LYS A 444 8.085 -4.676 3.157 1.00 15.00 C ATOM 228 O LYS A 444 7.437 -5.596 2.669 1.00 15.00 O ATOM 229 CB LYS A 444 10.143 -5.040 1.845 1.00 15.00 C ATOM 230 CG LYS A 444 11.554 -4.572 1.725 1.00 15.00 C ATOM 231 CD LYS A 444 11.972 -4.374 0.286 1.00 15.00 C ATOM 232 CE LYS A 444 12.093 -5.690 -0.466 1.00 15.00 C ATOM 233 NZ LYS A 444 13.260 -6.492 -0.020 1.00 15.00 N ATOM 0 H LYS A 444 10.049 -6.661 3.866 1.00 15.00 H new ATOM 0 HA LYS A 444 9.961 -3.761 3.528 1.00 15.00 H new ATOM 0 HB2 LYS A 444 10.096 -6.113 1.661 1.00 15.00 H new ATOM 0 HB3 LYS A 444 9.531 -4.558 1.082 1.00 15.00 H new ATOM 0 HG2 LYS A 444 11.671 -3.634 2.267 1.00 15.00 H new ATOM 0 HG3 LYS A 444 12.217 -5.298 2.197 1.00 15.00 H new ATOM 0 HD2 LYS A 444 11.245 -3.736 -0.217 1.00 15.00 H new ATOM 0 HD3 LYS A 444 12.928 -3.852 0.256 1.00 15.00 H new ATOM 0 HE2 LYS A 444 11.181 -6.271 -0.325 1.00 15.00 H new ATOM 0 HE3 LYS A 444 12.181 -5.488 -1.534 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 13.005 -7.500 -0.009 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 14.054 -6.343 -0.675 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 13.540 -6.195 0.937 1.00 15.00 H new ATOM 247 N THR A 445 7.539 -3.605 3.676 1.00 15.00 N ATOM 248 CA THR A 445 6.115 -3.412 3.616 1.00 15.00 C ATOM 249 C THR A 445 5.801 -2.443 2.481 1.00 15.00 C ATOM 250 O THR A 445 5.790 -1.225 2.664 1.00 15.00 O ATOM 251 CB THR A 445 5.573 -2.853 4.942 1.00 15.00 C ATOM 252 OG1 THR A 445 6.294 -3.433 6.040 1.00 15.00 O ATOM 253 CG2 THR A 445 4.087 -3.149 5.095 1.00 15.00 C ATOM 0 H THR A 445 8.056 -2.859 4.141 1.00 15.00 H new ATOM 0 HA THR A 445 5.635 -4.374 3.438 1.00 15.00 H new ATOM 0 HB THR A 445 5.709 -1.772 4.939 1.00 15.00 H new ATOM 0 HG1 THR A 445 5.949 -3.074 6.884 1.00 15.00 H new ATOM 0 HG21 THR A 445 3.731 -2.742 6.041 1.00 15.00 H new ATOM 0 HG22 THR A 445 3.538 -2.690 4.273 1.00 15.00 H new ATOM 0 HG23 THR A 445 3.927 -4.227 5.080 1.00 15.00 H new ATOM 261 N TYR A 446 5.607 -2.997 1.301 1.00 15.00 N ATOM 262 CA TYR A 446 5.215 -2.218 0.135 1.00 15.00 C ATOM 263 C TYR A 446 3.713 -2.311 -0.092 1.00 15.00 C ATOM 264 O TYR A 446 3.087 -3.331 0.209 1.00 15.00 O ATOM 265 CB TYR A 446 5.979 -2.692 -1.107 1.00 15.00 C ATOM 266 CG TYR A 446 5.882 -4.174 -1.381 1.00 15.00 C ATOM 267 CD1 TYR A 446 6.580 -5.083 -0.604 1.00 15.00 C ATOM 268 CD2 TYR A 446 5.105 -4.657 -2.425 1.00 15.00 C ATOM 269 CE1 TYR A 446 6.512 -6.432 -0.853 1.00 15.00 C ATOM 270 CE2 TYR A 446 5.028 -6.009 -2.684 1.00 15.00 C ATOM 271 CZ TYR A 446 5.732 -6.895 -1.892 1.00 15.00 C ATOM 272 OH TYR A 446 5.657 -8.247 -2.143 1.00 15.00 O ATOM 0 H TYR A 446 5.715 -3.995 1.120 1.00 15.00 H new ATOM 0 HA TYR A 446 5.468 -1.174 0.318 1.00 15.00 H new ATOM 0 HB2 TYR A 446 5.604 -2.151 -1.976 1.00 15.00 H new ATOM 0 HB3 TYR A 446 7.030 -2.425 -0.994 1.00 15.00 H new ATOM 0 HD1 TYR A 446 7.189 -4.725 0.213 1.00 15.00 H new ATOM 0 HD2 TYR A 446 4.553 -3.964 -3.043 1.00 15.00 H new ATOM 0 HE1 TYR A 446 7.066 -7.126 -0.239 1.00 15.00 H new ATOM 0 HE2 TYR A 446 4.422 -6.373 -3.500 1.00 15.00 H new ATOM 0 HH TYR A 446 5.065 -8.405 -2.908 1.00 15.00 H new ATOM 282 N TYR A 447 3.142 -1.255 -0.639 1.00 15.00 N ATOM 283 CA TYR A 447 1.707 -1.179 -0.809 1.00 15.00 C ATOM 284 C TYR A 447 1.286 -1.571 -2.212 1.00 15.00 C ATOM 285 O TYR A 447 1.639 -0.926 -3.199 1.00 15.00 O ATOM 286 CB TYR A 447 1.198 0.219 -0.463 1.00 15.00 C ATOM 287 CG TYR A 447 1.489 0.596 0.969 1.00 15.00 C ATOM 288 CD1 TYR A 447 0.782 0.009 2.009 1.00 15.00 C ATOM 289 CD2 TYR A 447 2.476 1.522 1.282 1.00 15.00 C ATOM 290 CE1 TYR A 447 1.044 0.334 3.323 1.00 15.00 C ATOM 291 CE2 TYR A 447 2.746 1.853 2.594 1.00 15.00 C ATOM 292 CZ TYR A 447 2.026 1.255 3.614 1.00 15.00 C ATOM 293 OH TYR A 447 2.283 1.585 4.925 1.00 15.00 O ATOM 0 H TYR A 447 3.652 -0.438 -0.973 1.00 15.00 H new ATOM 0 HA TYR A 447 1.256 -1.894 -0.121 1.00 15.00 H new ATOM 0 HB2 TYR A 447 1.661 0.947 -1.129 1.00 15.00 H new ATOM 0 HB3 TYR A 447 0.123 0.265 -0.637 1.00 15.00 H new ATOM 0 HD1 TYR A 447 0.013 -0.715 1.785 1.00 15.00 H new ATOM 0 HD2 TYR A 447 3.040 1.989 0.488 1.00 15.00 H new ATOM 0 HE1 TYR A 447 0.482 -0.131 4.120 1.00 15.00 H new ATOM 0 HE2 TYR A 447 3.515 2.575 2.824 1.00 15.00 H new ATOM 0 HH TYR A 447 3.245 1.517 5.097 1.00 15.00 H new ATOM 303 N TYR A 448 0.538 -2.654 -2.272 1.00 15.00 N ATOM 304 CA TYR A 448 -0.071 -3.121 -3.491 1.00 15.00 C ATOM 305 C TYR A 448 -1.582 -2.966 -3.369 1.00 15.00 C ATOM 306 O TYR A 448 -2.207 -3.645 -2.582 1.00 15.00 O ATOM 307 CB TYR A 448 0.312 -4.586 -3.740 1.00 15.00 C ATOM 308 CG TYR A 448 -0.179 -5.167 -5.051 1.00 15.00 C ATOM 309 CD1 TYR A 448 0.540 -4.982 -6.226 1.00 15.00 C ATOM 310 CD2 TYR A 448 -1.343 -5.927 -5.109 1.00 15.00 C ATOM 311 CE1 TYR A 448 0.114 -5.533 -7.419 1.00 15.00 C ATOM 312 CE2 TYR A 448 -1.778 -6.477 -6.302 1.00 15.00 C ATOM 313 CZ TYR A 448 -1.045 -6.279 -7.452 1.00 15.00 C ATOM 314 OH TYR A 448 -1.463 -6.840 -8.640 1.00 15.00 O ATOM 0 H TYR A 448 0.336 -3.239 -1.461 1.00 15.00 H new ATOM 0 HA TYR A 448 0.283 -2.534 -4.339 1.00 15.00 H new ATOM 0 HB2 TYR A 448 1.398 -4.672 -3.707 1.00 15.00 H new ATOM 0 HB3 TYR A 448 -0.080 -5.191 -2.923 1.00 15.00 H new ATOM 0 HD1 TYR A 448 1.448 -4.397 -6.206 1.00 15.00 H new ATOM 0 HD2 TYR A 448 -1.916 -6.090 -4.208 1.00 15.00 H new ATOM 0 HE1 TYR A 448 0.686 -5.380 -8.322 1.00 15.00 H new ATOM 0 HE2 TYR A 448 -2.688 -7.059 -6.332 1.00 15.00 H new ATOM 0 HH TYR A 448 -2.296 -7.335 -8.493 1.00 15.00 H new ATOM 324 N ASN A 449 -2.164 -2.062 -4.126 1.00 15.00 N ATOM 325 CA ASN A 449 -3.607 -1.820 -4.037 1.00 15.00 C ATOM 326 C ASN A 449 -4.336 -2.712 -4.986 1.00 15.00 C ATOM 327 O ASN A 449 -3.825 -3.054 -6.027 1.00 15.00 O ATOM 328 CB ASN A 449 -3.882 -0.344 -4.185 1.00 15.00 C ATOM 329 CG ASN A 449 -5.325 0.049 -4.566 1.00 15.00 C ATOM 330 OD1 ASN A 449 -6.018 -0.641 -5.311 1.00 15.00 O ATOM 331 ND2 ASN A 449 -5.770 1.207 -4.106 1.00 15.00 N ATOM 0 H ASN A 449 -1.675 -1.482 -4.807 1.00 15.00 H new ATOM 0 HA ASN A 449 -3.995 -2.087 -3.054 1.00 15.00 H new ATOM 0 HB2 ASN A 449 -3.631 0.147 -3.245 1.00 15.00 H new ATOM 0 HB3 ASN A 449 -3.208 0.055 -4.943 1.00 15.00 H new ATOM 0 HD21 ASN A 449 -6.699 1.537 -4.369 1.00 15.00 H new ATOM 0 HD22 ASN A 449 -5.184 1.769 -3.489 1.00 15.00 H new ATOM 338 N ASN A 450 -5.525 -3.115 -4.585 1.00 15.00 N ATOM 339 CA ASN A 450 -6.133 -4.301 -5.134 1.00 15.00 C ATOM 340 C ASN A 450 -7.336 -4.005 -6.027 1.00 15.00 C ATOM 341 O ASN A 450 -7.964 -4.924 -6.552 1.00 15.00 O ATOM 342 CB ASN A 450 -6.499 -5.230 -3.979 1.00 15.00 C ATOM 343 CG ASN A 450 -7.369 -4.551 -2.914 1.00 15.00 C ATOM 344 OD1 ASN A 450 -8.583 -4.465 -3.086 1.00 15.00 O ATOM 345 ND2 ASN A 450 -6.794 -4.089 -1.781 1.00 15.00 N ATOM 0 H ASN A 450 -6.086 -2.636 -3.881 1.00 15.00 H new ATOM 0 HA ASN A 450 -5.412 -4.787 -5.792 1.00 15.00 H new ATOM 0 HB2 ASN A 450 -7.028 -6.098 -4.372 1.00 15.00 H new ATOM 0 HB3 ASN A 450 -5.585 -5.598 -3.513 1.00 15.00 H new ATOM 0 HD21 ASN A 450 -7.369 -3.662 -1.055 1.00 15.00 H new ATOM 0 HD22 ASN A 450 -5.785 -4.167 -1.652 1.00 15.00 H new ATOM 352 N ARG A 451 -7.647 -2.729 -6.225 1.00 15.00 N ATOM 353 CA ARG A 451 -8.692 -2.358 -7.176 1.00 15.00 C ATOM 354 C ARG A 451 -8.081 -1.777 -8.446 1.00 15.00 C ATOM 355 O ARG A 451 -8.692 -1.802 -9.517 1.00 15.00 O ATOM 356 CB ARG A 451 -9.675 -1.350 -6.580 1.00 15.00 C ATOM 357 CG ARG A 451 -9.030 -0.045 -6.152 1.00 15.00 C ATOM 358 CD ARG A 451 -10.049 1.076 -6.055 1.00 15.00 C ATOM 359 NE ARG A 451 -10.598 1.428 -7.361 1.00 15.00 N ATOM 360 CZ ARG A 451 -10.839 2.675 -7.759 1.00 15.00 C ATOM 361 NH1 ARG A 451 -10.576 3.702 -6.957 1.00 15.00 N ATOM 362 NH2 ARG A 451 -11.343 2.894 -8.966 1.00 15.00 N ATOM 0 H ARG A 451 -7.200 -1.945 -5.750 1.00 15.00 H new ATOM 0 HA ARG A 451 -9.240 -3.269 -7.417 1.00 15.00 H new ATOM 0 HB2 ARG A 451 -10.452 -1.137 -7.314 1.00 15.00 H new ATOM 0 HB3 ARG A 451 -10.166 -1.802 -5.718 1.00 15.00 H new ATOM 0 HG2 ARG A 451 -8.542 -0.179 -5.186 1.00 15.00 H new ATOM 0 HG3 ARG A 451 -8.253 0.229 -6.866 1.00 15.00 H new ATOM 0 HD2 ARG A 451 -10.859 0.774 -5.390 1.00 15.00 H new ATOM 0 HD3 ARG A 451 -9.581 1.954 -5.609 1.00 15.00 H new ATOM 0 HE ARG A 451 -10.810 0.670 -8.010 1.00 15.00 H new ATOM 0 HH11 ARG A 451 -10.186 3.538 -6.029 1.00 15.00 H new ATOM 0 HH12 ARG A 451 -10.764 4.655 -7.270 1.00 15.00 H new ATOM 0 HH21 ARG A 451 -11.544 2.109 -9.585 1.00 15.00 H new ATOM 0 HH22 ARG A 451 -11.529 3.848 -9.275 1.00 15.00 H new ATOM 376 N THR A 452 -6.889 -1.222 -8.308 1.00 15.00 N ATOM 377 CA THR A 452 -6.198 -0.606 -9.428 1.00 15.00 C ATOM 378 C THR A 452 -4.807 -1.217 -9.581 1.00 15.00 C ATOM 379 O THR A 452 -4.116 -0.986 -10.570 1.00 15.00 O ATOM 380 CB THR A 452 -6.087 0.911 -9.208 1.00 15.00 C ATOM 381 OG1 THR A 452 -7.324 1.418 -8.686 1.00 15.00 O ATOM 382 CG2 THR A 452 -5.759 1.636 -10.500 1.00 15.00 C ATOM 0 H THR A 452 -6.377 -1.185 -7.426 1.00 15.00 H new ATOM 0 HA THR A 452 -6.767 -0.789 -10.340 1.00 15.00 H new ATOM 0 HB THR A 452 -5.279 1.087 -8.498 1.00 15.00 H new ATOM 0 HG1 THR A 452 -7.153 2.237 -8.176 1.00 15.00 H new ATOM 0 HG21 THR A 452 -5.688 2.707 -10.308 1.00 15.00 H new ATOM 0 HG22 THR A 452 -4.808 1.273 -10.890 1.00 15.00 H new ATOM 0 HG23 THR A 452 -6.545 1.450 -11.231 1.00 15.00 H new ATOM 390 N LEU A 453 -4.428 -1.999 -8.571 1.00 15.00 N ATOM 391 CA LEU A 453 -3.162 -2.732 -8.521 1.00 15.00 C ATOM 392 C LEU A 453 -1.934 -1.856 -8.748 1.00 15.00 C ATOM 393 O LEU A 453 -1.494 -1.580 -9.865 1.00 15.00 O ATOM 394 CB LEU A 453 -3.196 -4.027 -9.348 1.00 15.00 C ATOM 395 CG LEU A 453 -3.753 -3.937 -10.776 1.00 15.00 C ATOM 396 CD1 LEU A 453 -2.654 -3.595 -11.769 1.00 15.00 C ATOM 397 CD2 LEU A 453 -4.439 -5.235 -11.163 1.00 15.00 C ATOM 0 H LEU A 453 -5.007 -2.144 -7.744 1.00 15.00 H new ATOM 0 HA LEU A 453 -3.045 -3.064 -7.490 1.00 15.00 H new ATOM 0 HB2 LEU A 453 -2.180 -4.416 -9.406 1.00 15.00 H new ATOM 0 HB3 LEU A 453 -3.788 -4.761 -8.801 1.00 15.00 H new ATOM 0 HG LEU A 453 -4.491 -3.135 -10.802 1.00 15.00 H new ATOM 0 HD11 LEU A 453 -3.075 -3.537 -12.773 1.00 15.00 H new ATOM 0 HD12 LEU A 453 -2.212 -2.634 -11.506 1.00 15.00 H new ATOM 0 HD13 LEU A 453 -1.886 -4.368 -11.742 1.00 15.00 H new ATOM 0 HD21 LEU A 453 -4.828 -5.153 -12.178 1.00 15.00 H new ATOM 0 HD22 LEU A 453 -3.722 -6.054 -11.114 1.00 15.00 H new ATOM 0 HD23 LEU A 453 -5.261 -5.431 -10.475 1.00 15.00 H new ATOM 409 N TYR A 454 -1.416 -1.411 -7.615 1.00 15.00 N ATOM 410 CA TYR A 454 -0.250 -0.534 -7.538 1.00 15.00 C ATOM 411 C TYR A 454 0.872 -1.269 -6.846 1.00 15.00 C ATOM 412 O TYR A 454 0.638 -1.871 -5.811 1.00 15.00 O ATOM 413 CB TYR A 454 -0.560 0.682 -6.659 1.00 15.00 C ATOM 414 CG TYR A 454 -1.782 1.460 -7.020 1.00 15.00 C ATOM 415 CD1 TYR A 454 -2.952 1.059 -6.488 1.00 15.00 C ATOM 416 CD2 TYR A 454 -1.770 2.597 -7.816 1.00 15.00 C ATOM 417 CE1 TYR A 454 -4.114 1.712 -6.695 1.00 15.00 C ATOM 418 CE2 TYR A 454 -2.943 3.299 -8.046 1.00 15.00 C ATOM 419 CZ TYR A 454 -4.124 2.849 -7.477 1.00 15.00 C ATOM 420 OH TYR A 454 -5.298 3.535 -7.683 1.00 15.00 O ATOM 0 H TYR A 454 -1.800 -1.652 -6.701 1.00 15.00 H new ATOM 0 HA TYR A 454 0.016 -0.231 -8.551 1.00 15.00 H new ATOM 0 HB2 TYR A 454 -0.661 0.343 -5.628 1.00 15.00 H new ATOM 0 HB3 TYR A 454 0.297 1.355 -6.690 1.00 15.00 H new ATOM 0 HD1 TYR A 454 -2.961 0.175 -5.868 1.00 15.00 H new ATOM 0 HD2 TYR A 454 -0.844 2.936 -8.257 1.00 15.00 H new ATOM 0 HE1 TYR A 454 -5.029 1.348 -6.252 1.00 15.00 H new ATOM 0 HE2 TYR A 454 -2.937 4.186 -8.662 1.00 15.00 H new ATOM 0 HH TYR A 454 -5.127 4.311 -8.256 1.00 15.00 H new ATOM 430 N SER A 455 2.073 -1.220 -7.378 1.00 15.00 N ATOM 431 CA SER A 455 3.224 -1.615 -6.591 1.00 15.00 C ATOM 432 C SER A 455 4.017 -0.385 -6.210 1.00 15.00 C ATOM 433 O SER A 455 4.734 0.185 -7.030 1.00 15.00 O ATOM 434 CB SER A 455 4.110 -2.619 -7.322 1.00 15.00 C ATOM 435 OG SER A 455 4.386 -2.202 -8.651 1.00 15.00 O ATOM 0 H SER A 455 2.278 -0.918 -8.330 1.00 15.00 H new ATOM 0 HA SER A 455 2.861 -2.114 -5.692 1.00 15.00 H new ATOM 0 HB2 SER A 455 5.046 -2.743 -6.777 1.00 15.00 H new ATOM 0 HB3 SER A 455 3.620 -3.592 -7.340 1.00 15.00 H new ATOM 0 HG SER A 455 4.610 -1.248 -8.655 1.00 15.00 H new ATOM 441 N THR A 456 3.845 0.062 -4.985 1.00 15.00 N ATOM 442 CA THR A 456 4.560 1.227 -4.526 1.00 15.00 C ATOM 443 C THR A 456 5.226 0.978 -3.182 1.00 15.00 C ATOM 444 O THR A 456 4.603 0.527 -2.221 1.00 15.00 O ATOM 445 CB THR A 456 3.659 2.482 -4.457 1.00 15.00 C ATOM 446 OG1 THR A 456 4.427 3.607 -4.013 1.00 15.00 O ATOM 447 CG2 THR A 456 2.471 2.274 -3.529 1.00 15.00 C ATOM 0 H THR A 456 3.222 -0.360 -4.297 1.00 15.00 H new ATOM 0 HA THR A 456 5.337 1.421 -5.266 1.00 15.00 H new ATOM 0 HB THR A 456 3.272 2.669 -5.459 1.00 15.00 H new ATOM 0 HG1 THR A 456 3.852 4.400 -3.972 1.00 15.00 H new ATOM 0 HG21 THR A 456 1.863 3.178 -3.508 1.00 15.00 H new ATOM 0 HG22 THR A 456 1.869 1.440 -3.890 1.00 15.00 H new ATOM 0 HG23 THR A 456 2.829 2.054 -2.523 1.00 15.00 H new ATOM 455 N TRP A 457 6.514 1.242 -3.149 1.00 15.00 N ATOM 456 CA TRP A 457 7.288 1.185 -1.918 1.00 15.00 C ATOM 457 C TRP A 457 7.133 2.487 -1.145 1.00 15.00 C ATOM 458 O TRP A 457 7.701 2.656 -0.065 1.00 15.00 O ATOM 459 CB TRP A 457 8.766 0.947 -2.243 1.00 15.00 C ATOM 460 CG TRP A 457 8.994 -0.208 -3.168 1.00 15.00 C ATOM 461 CD1 TRP A 457 9.049 -0.170 -4.531 1.00 15.00 C ATOM 462 CD2 TRP A 457 9.195 -1.571 -2.798 1.00 15.00 C ATOM 463 NE1 TRP A 457 9.265 -1.431 -5.031 1.00 15.00 N ATOM 464 CE2 TRP A 457 9.361 -2.310 -3.984 1.00 15.00 C ATOM 465 CE3 TRP A 457 9.252 -2.238 -1.576 1.00 15.00 C ATOM 466 CZ2 TRP A 457 9.577 -3.686 -3.978 1.00 15.00 C ATOM 467 CZ3 TRP A 457 9.466 -3.599 -1.573 1.00 15.00 C ATOM 468 CH2 TRP A 457 9.628 -4.312 -2.762 1.00 15.00 C ATOM 0 H TRP A 457 7.058 1.502 -3.971 1.00 15.00 H new ATOM 0 HA TRP A 457 6.919 0.362 -1.306 1.00 15.00 H new ATOM 0 HB2 TRP A 457 9.181 1.849 -2.692 1.00 15.00 H new ATOM 0 HB3 TRP A 457 9.311 0.773 -1.315 1.00 15.00 H new ATOM 0 HD1 TRP A 457 8.939 0.722 -5.130 1.00 15.00 H new ATOM 0 HE1 TRP A 457 9.341 -1.673 -6.019 1.00 15.00 H new ATOM 0 HE3 TRP A 457 9.131 -1.698 -0.648 1.00 15.00 H new ATOM 0 HZ2 TRP A 457 9.700 -4.238 -4.898 1.00 15.00 H new ATOM 0 HZ3 TRP A 457 9.509 -4.125 -0.631 1.00 15.00 H new ATOM 0 HH2 TRP A 457 9.797 -5.378 -2.722 1.00 15.00 H new ATOM 479 N GLU A 458 6.357 3.400 -1.709 1.00 15.00 N ATOM 480 CA GLU A 458 6.151 4.709 -1.122 1.00 15.00 C ATOM 481 C GLU A 458 4.797 4.766 -0.419 1.00 15.00 C ATOM 482 O GLU A 458 3.819 4.180 -0.882 1.00 15.00 O ATOM 483 CB GLU A 458 6.237 5.777 -2.213 1.00 15.00 C ATOM 484 CG GLU A 458 7.183 6.917 -1.875 1.00 15.00 C ATOM 485 CD GLU A 458 6.698 7.760 -0.715 1.00 15.00 C ATOM 486 OE1 GLU A 458 6.935 7.371 0.447 1.00 15.00 O ATOM 487 OE2 GLU A 458 6.075 8.813 -0.966 1.00 15.00 O ATOM 0 H GLU A 458 5.855 3.252 -2.584 1.00 15.00 H new ATOM 0 HA GLU A 458 6.927 4.898 -0.380 1.00 15.00 H new ATOM 0 HB2 GLU A 458 6.562 5.310 -3.142 1.00 15.00 H new ATOM 0 HB3 GLU A 458 5.241 6.183 -2.392 1.00 15.00 H new ATOM 0 HG2 GLU A 458 8.165 6.509 -1.636 1.00 15.00 H new ATOM 0 HG3 GLU A 458 7.307 7.552 -2.752 1.00 15.00 H new ATOM 494 N LYS A 459 4.749 5.497 0.681 1.00 15.00 N ATOM 495 CA LYS A 459 3.550 5.591 1.497 1.00 15.00 C ATOM 496 C LYS A 459 2.682 6.741 0.997 1.00 15.00 C ATOM 497 O LYS A 459 3.058 7.911 1.087 1.00 15.00 O ATOM 498 CB LYS A 459 3.972 5.791 2.949 1.00 15.00 C ATOM 499 CG LYS A 459 3.002 5.315 4.020 1.00 15.00 C ATOM 500 CD LYS A 459 3.767 5.170 5.338 1.00 15.00 C ATOM 501 CE LYS A 459 3.012 4.395 6.408 1.00 15.00 C ATOM 502 NZ LYS A 459 2.002 5.226 7.107 1.00 15.00 N ATOM 0 H LYS A 459 5.537 6.041 1.033 1.00 15.00 H new ATOM 0 HA LYS A 459 2.958 4.679 1.427 1.00 15.00 H new ATOM 0 HB2 LYS A 459 4.922 5.278 3.100 1.00 15.00 H new ATOM 0 HB3 LYS A 459 4.155 6.854 3.106 1.00 15.00 H new ATOM 0 HG2 LYS A 459 2.184 6.026 4.133 1.00 15.00 H new ATOM 0 HG3 LYS A 459 2.558 4.362 3.733 1.00 15.00 H new ATOM 0 HD2 LYS A 459 4.716 4.670 5.143 1.00 15.00 H new ATOM 0 HD3 LYS A 459 4.003 6.163 5.721 1.00 15.00 H new ATOM 0 HE2 LYS A 459 2.518 3.538 5.950 1.00 15.00 H new ATOM 0 HE3 LYS A 459 3.722 4.003 7.136 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 1.516 4.651 7.825 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 2.473 6.030 7.568 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 1.307 5.580 6.419 1.00 15.00 H new ATOM 516 N PRO A 460 1.516 6.401 0.442 1.00 15.00 N ATOM 517 CA PRO A 460 0.618 7.368 -0.199 1.00 15.00 C ATOM 518 C PRO A 460 0.023 8.344 0.810 1.00 15.00 C ATOM 519 O PRO A 460 0.113 8.125 2.012 1.00 15.00 O ATOM 520 CB PRO A 460 -0.475 6.492 -0.818 1.00 15.00 C ATOM 521 CG PRO A 460 -0.435 5.203 -0.068 1.00 15.00 C ATOM 522 CD PRO A 460 0.979 5.037 0.435 1.00 15.00 C ATOM 0 HA PRO A 460 1.135 7.990 -0.930 1.00 15.00 H new ATOM 0 HB2 PRO A 460 -1.453 6.966 -0.730 1.00 15.00 H new ATOM 0 HB3 PRO A 460 -0.293 6.332 -1.881 1.00 15.00 H new ATOM 0 HG2 PRO A 460 -1.142 5.216 0.762 1.00 15.00 H new ATOM 0 HG3 PRO A 460 -0.716 4.371 -0.713 1.00 15.00 H new ATOM 0 HD2 PRO A 460 0.999 4.595 1.431 1.00 15.00 H new ATOM 0 HD3 PRO A 460 1.560 4.383 -0.215 1.00 15.00 H new