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 Set 1.1: A 449 ASN : amide:sc= -0.35 K(o=0.89,f=-2.7!) USER MOD Set 1.2: A 452 THR OG1 : rot 134:sc= 1.24 USER MOD Set 2.1: A 447 TYR OH : rot -105:sc= 1.62 USER MOD Set 2.2: A 459 LYS NZ :NH3+ -170:sc= 1.04 (180deg=-0.137) USER MOD Single : A 436 THR OG1 : rot -77:sc= 0.0996! USER MOD Single : A 438 TYR OH : rot 180:sc= 0 USER MOD Single : A 439 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 440 THR OG1 : rot 180:sc= 0.0405 USER MOD Single : A 444 LYS NZ :NH3+ 173:sc= 1.24 (180deg=1.03) 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 448 TYR OH : rot 180:sc= 0 USER MOD Single : A 450 ASN : amide:sc= -0.0261 X(o=-0.026,f=-0.2) USER MOD Single : A 455 SER OG : rot 180:sc= 0 USER MOD Single : A 456 THR OG1 : rot 65:sc= 1.23 USER MOD Single : A 461 GLN : amide:sc= -1.05 K(o=-1,f=-0.15) USER MOD ----------------------------------------------------------------- ATOM 53 N TRP A 435 -3.713 0.963 -3.049 1.00 15.00 N ATOM 54 CA TRP A 435 -2.614 0.678 -2.148 1.00 15.00 C ATOM 55 C TRP A 435 -3.137 0.604 -0.719 1.00 15.00 C ATOM 56 O TRP A 435 -3.446 1.633 -0.117 1.00 15.00 O ATOM 57 CB TRP A 435 -1.539 1.768 -2.251 1.00 15.00 C ATOM 58 CG TRP A 435 -1.202 2.162 -3.661 1.00 15.00 C ATOM 59 CD1 TRP A 435 -1.773 3.168 -4.387 1.00 15.00 C ATOM 60 CD2 TRP A 435 -0.217 1.567 -4.512 1.00 15.00 C ATOM 61 NE1 TRP A 435 -1.215 3.224 -5.635 1.00 15.00 N ATOM 62 CE2 TRP A 435 -0.255 2.256 -5.736 1.00 15.00 C ATOM 63 CE3 TRP A 435 0.694 0.519 -4.363 1.00 15.00 C ATOM 64 CZ2 TRP A 435 0.581 1.935 -6.799 1.00 15.00 C ATOM 65 CZ3 TRP A 435 1.523 0.200 -5.423 1.00 15.00 C ATOM 66 CH2 TRP A 435 1.460 0.906 -6.627 1.00 15.00 C ATOM 0 HA TRP A 435 -2.168 -0.277 -2.425 1.00 15.00 H new ATOM 0 HB2 TRP A 435 -1.878 2.651 -1.709 1.00 15.00 H new ATOM 0 HB3 TRP A 435 -0.633 1.418 -1.756 1.00 15.00 H new ATOM 0 HD1 TRP A 435 -2.552 3.824 -4.028 1.00 15.00 H new ATOM 0 HE1 TRP A 435 -1.473 3.881 -6.371 1.00 15.00 H new ATOM 0 HE3 TRP A 435 0.750 -0.033 -3.436 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 0.536 2.482 -7.729 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 2.231 -0.609 -5.318 1.00 15.00 H new ATOM 0 HH2 TRP A 435 2.120 0.632 -7.437 1.00 15.00 H new ATOM 77 N THR A 436 -3.286 -0.602 -0.191 1.00 15.00 N ATOM 78 CA THR A 436 -3.778 -0.763 1.170 1.00 15.00 C ATOM 79 C THR A 436 -2.609 -1.012 2.126 1.00 15.00 C ATOM 80 O THR A 436 -1.839 -1.959 1.956 1.00 15.00 O ATOM 81 CB THR A 436 -4.834 -1.899 1.268 1.00 15.00 C ATOM 82 OG1 THR A 436 -5.380 -1.962 2.589 1.00 15.00 O ATOM 83 CG2 THR A 436 -4.249 -3.252 0.886 1.00 15.00 C ATOM 0 H THR A 436 -3.076 -1.474 -0.677 1.00 15.00 H new ATOM 0 HA THR A 436 -4.276 0.161 1.462 1.00 15.00 H new ATOM 0 HB THR A 436 -5.628 -1.664 0.559 1.00 15.00 H new ATOM 0 HG1 THR A 436 -4.740 -2.401 3.187 1.00 15.00 H new ATOM 0 HG21 THR A 436 -5.020 -4.018 0.968 1.00 15.00 H new ATOM 0 HG22 THR A 436 -3.883 -3.214 -0.140 1.00 15.00 H new ATOM 0 HG23 THR A 436 -3.424 -3.494 1.556 1.00 15.00 H new ATOM 91 N GLU A 437 -2.449 -0.133 3.109 1.00 15.00 N ATOM 92 CA GLU A 437 -1.322 -0.229 4.022 1.00 15.00 C ATOM 93 C GLU A 437 -1.687 -0.984 5.293 1.00 15.00 C ATOM 94 O GLU A 437 -2.569 -0.576 6.055 1.00 15.00 O ATOM 95 CB GLU A 437 -0.764 1.158 4.368 1.00 15.00 C ATOM 96 CG GLU A 437 -1.798 2.157 4.865 1.00 15.00 C ATOM 97 CD GLU A 437 -1.160 3.439 5.370 1.00 15.00 C ATOM 98 OE1 GLU A 437 -0.773 4.286 4.537 1.00 15.00 O ATOM 99 OE2 GLU A 437 -1.038 3.603 6.605 1.00 15.00 O1- ATOM 0 H GLU A 437 -3.081 0.647 3.291 1.00 15.00 H new ATOM 0 HA GLU A 437 -0.545 -0.794 3.507 1.00 15.00 H new ATOM 0 HB2 GLU A 437 0.006 1.044 5.131 1.00 15.00 H new ATOM 0 HB3 GLU A 437 -0.278 1.569 3.483 1.00 15.00 H new ATOM 0 HG2 GLU A 437 -2.491 2.392 4.057 1.00 15.00 H new ATOM 0 HG3 GLU A 437 -2.383 1.704 5.666 1.00 15.00 H new ATOM 106 N TYR A 438 -1.010 -2.100 5.501 1.00 15.00 N ATOM 107 CA TYR A 438 -1.123 -2.850 6.736 1.00 15.00 C ATOM 108 C TYR A 438 0.200 -2.778 7.474 1.00 15.00 C ATOM 109 O TYR A 438 1.224 -3.264 6.989 1.00 15.00 O ATOM 110 CB TYR A 438 -1.527 -4.300 6.456 1.00 15.00 C ATOM 111 CG TYR A 438 -2.972 -4.444 6.034 1.00 15.00 C ATOM 112 CD1 TYR A 438 -3.393 -4.056 4.768 1.00 15.00 C ATOM 113 CD2 TYR A 438 -3.917 -4.955 6.912 1.00 15.00 C ATOM 114 CE1 TYR A 438 -4.717 -4.174 4.391 1.00 15.00 C ATOM 115 CE2 TYR A 438 -5.242 -5.078 6.542 1.00 15.00 C ATOM 116 CZ TYR A 438 -5.637 -4.685 5.281 1.00 15.00 C ATOM 117 OH TYR A 438 -6.957 -4.799 4.908 1.00 15.00 O ATOM 0 H TYR A 438 -0.370 -2.509 4.821 1.00 15.00 H new ATOM 0 HA TYR A 438 -1.904 -2.415 7.360 1.00 15.00 H new ATOM 0 HB2 TYR A 438 -0.885 -4.705 5.674 1.00 15.00 H new ATOM 0 HB3 TYR A 438 -1.355 -4.898 7.351 1.00 15.00 H new ATOM 0 HD1 TYR A 438 -2.674 -3.656 4.068 1.00 15.00 H new ATOM 0 HD2 TYR A 438 -3.611 -5.262 7.901 1.00 15.00 H new ATOM 0 HE1 TYR A 438 -5.029 -3.867 3.404 1.00 15.00 H new ATOM 0 HE2 TYR A 438 -5.965 -5.480 7.237 1.00 15.00 H new ATOM 0 HH TYR A 438 -7.475 -5.178 5.649 1.00 15.00 H new ATOM 127 N LYS A 439 0.189 -2.147 8.633 1.00 15.00 N ATOM 128 CA LYS A 439 1.420 -1.863 9.345 1.00 15.00 C ATOM 129 C LYS A 439 1.642 -2.843 10.491 1.00 15.00 C ATOM 130 O LYS A 439 0.777 -3.041 11.345 1.00 15.00 O ATOM 131 CB LYS A 439 1.428 -0.405 9.831 1.00 15.00 C ATOM 132 CG LYS A 439 0.272 -0.035 10.751 1.00 15.00 C ATOM 133 CD LYS A 439 0.102 1.478 10.855 1.00 15.00 C ATOM 134 CE LYS A 439 1.371 2.171 11.334 1.00 15.00 C ATOM 135 NZ LYS A 439 1.673 1.879 12.758 1.00 15.00 N1+ ATOM 0 H LYS A 439 -0.657 -1.822 9.101 1.00 15.00 H new ATOM 0 HA LYS A 439 2.254 -1.994 8.655 1.00 15.00 H new ATOM 0 HB2 LYS A 439 2.366 -0.216 10.354 1.00 15.00 H new ATOM 0 HB3 LYS A 439 1.409 0.253 8.963 1.00 15.00 H new ATOM 0 HG2 LYS A 439 -0.649 -0.481 10.376 1.00 15.00 H new ATOM 0 HG3 LYS A 439 0.447 -0.452 11.743 1.00 15.00 H new ATOM 0 HD2 LYS A 439 -0.182 1.877 9.881 1.00 15.00 H new ATOM 0 HD3 LYS A 439 -0.714 1.703 11.542 1.00 15.00 H new ATOM 0 HE2 LYS A 439 2.210 1.854 10.715 1.00 15.00 H new ATOM 0 HE3 LYS A 439 1.266 3.248 11.201 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 2.545 2.373 13.036 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 0.885 2.205 13.354 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 1.801 0.854 12.883 1.00 15.00 H new ATOM 149 N THR A 440 2.810 -3.464 10.485 1.00 15.00 N ATOM 150 CA THR A 440 3.183 -4.403 11.525 1.00 15.00 C ATOM 151 C THR A 440 3.986 -3.699 12.613 1.00 15.00 C ATOM 152 O THR A 440 4.709 -2.729 12.339 1.00 15.00 O ATOM 153 CB THR A 440 3.995 -5.592 10.956 1.00 15.00 C ATOM 154 OG1 THR A 440 4.486 -6.416 12.020 1.00 15.00 O ATOM 155 CG2 THR A 440 5.164 -5.111 10.110 1.00 15.00 C ATOM 0 H THR A 440 3.520 -3.332 9.765 1.00 15.00 H new ATOM 0 HA THR A 440 2.263 -4.799 11.955 1.00 15.00 H new ATOM 0 HB THR A 440 3.325 -6.173 10.323 1.00 15.00 H new ATOM 0 HG1 THR A 440 4.996 -7.164 11.646 1.00 15.00 H new ATOM 0 HG21 THR A 440 5.713 -5.971 9.726 1.00 15.00 H new ATOM 0 HG22 THR A 440 4.790 -4.517 9.276 1.00 15.00 H new ATOM 0 HG23 THR A 440 5.828 -4.500 10.721 1.00 15.00 H new ATOM 163 N ALA A 441 3.859 -4.204 13.843 1.00 15.00 N ATOM 164 CA ALA A 441 4.550 -3.644 15.001 1.00 15.00 C ATOM 165 C ALA A 441 6.062 -3.784 14.862 1.00 15.00 C ATOM 166 O ALA A 441 6.826 -3.246 15.663 1.00 15.00 O ATOM 167 CB ALA A 441 4.071 -4.321 16.277 1.00 15.00 C ATOM 0 H ALA A 441 3.275 -5.011 14.061 1.00 15.00 H new ATOM 0 HA ALA A 441 4.315 -2.581 15.054 1.00 15.00 H new ATOM 0 HB1 ALA A 441 4.594 -3.895 17.133 1.00 15.00 H new ATOM 0 HB2 ALA A 441 2.998 -4.164 16.392 1.00 15.00 H new ATOM 0 HB3 ALA A 441 4.277 -5.390 16.221 1.00 15.00 H new ATOM 173 N ASP A 442 6.482 -4.513 13.834 1.00 15.00 N ATOM 174 CA ASP A 442 7.894 -4.634 13.485 1.00 15.00 C ATOM 175 C ASP A 442 8.445 -3.283 13.029 1.00 15.00 C ATOM 176 O ASP A 442 9.656 -3.075 12.956 1.00 15.00 O ATOM 177 CB ASP A 442 8.061 -5.676 12.372 1.00 15.00 C ATOM 178 CG ASP A 442 9.504 -5.913 11.978 1.00 15.00 C ATOM 179 OD1 ASP A 442 10.000 -5.217 11.065 1.00 15.00 O ATOM 180 OD2 ASP A 442 10.132 -6.822 12.552 1.00 15.00 O1- ATOM 0 H ASP A 442 5.856 -5.035 13.221 1.00 15.00 H new ATOM 0 HA ASP A 442 8.452 -4.956 14.364 1.00 15.00 H new ATOM 0 HB2 ASP A 442 7.622 -6.619 12.699 1.00 15.00 H new ATOM 0 HB3 ASP A 442 7.502 -5.352 11.495 1.00 15.00 H new ATOM 185 N GLY A 443 7.538 -2.361 12.732 1.00 15.00 N ATOM 186 CA GLY A 443 7.930 -1.058 12.242 1.00 15.00 C ATOM 187 C GLY A 443 8.022 -1.035 10.735 1.00 15.00 C ATOM 188 O GLY A 443 8.880 -0.363 10.165 1.00 15.00 O ATOM 0 H GLY A 443 6.531 -2.496 12.823 1.00 15.00 H new ATOM 0 HA2 GLY A 443 7.209 -0.312 12.574 1.00 15.00 H new ATOM 0 HA3 GLY A 443 8.894 -0.783 12.670 1.00 15.00 H new ATOM 192 N LYS A 444 7.136 -1.782 10.090 1.00 15.00 N ATOM 193 CA LYS A 444 7.098 -1.836 8.633 1.00 15.00 C ATOM 194 C LYS A 444 5.674 -1.678 8.127 1.00 15.00 C ATOM 195 O LYS A 444 4.768 -2.394 8.559 1.00 15.00 O ATOM 196 CB LYS A 444 7.678 -3.155 8.108 1.00 15.00 C ATOM 197 CG LYS A 444 9.184 -3.292 8.271 1.00 15.00 C ATOM 198 CD LYS A 444 9.753 -4.319 7.298 1.00 15.00 C ATOM 199 CE LYS A 444 9.263 -5.729 7.595 1.00 15.00 C ATOM 200 NZ LYS A 444 10.002 -6.353 8.721 1.00 15.00 N1+ ATOM 0 H LYS A 444 6.433 -2.359 10.552 1.00 15.00 H new ATOM 0 HA LYS A 444 7.708 -1.012 8.262 1.00 15.00 H new ATOM 0 HB2 LYS A 444 7.193 -3.982 8.626 1.00 15.00 H new ATOM 0 HB3 LYS A 444 7.430 -3.251 7.051 1.00 15.00 H new ATOM 0 HG2 LYS A 444 9.660 -2.326 8.103 1.00 15.00 H new ATOM 0 HG3 LYS A 444 9.416 -3.589 9.294 1.00 15.00 H new ATOM 0 HD2 LYS A 444 9.473 -4.046 6.280 1.00 15.00 H new ATOM 0 HD3 LYS A 444 10.842 -4.297 7.346 1.00 15.00 H new ATOM 0 HE2 LYS A 444 8.200 -5.700 7.832 1.00 15.00 H new ATOM 0 HE3 LYS A 444 9.374 -6.346 6.703 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 9.559 -7.262 8.966 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 10.991 -6.514 8.441 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 9.975 -5.721 9.547 1.00 15.00 H new ATOM 214 N THR A 445 5.485 -0.753 7.203 1.00 15.00 N ATOM 215 CA THR A 445 4.185 -0.543 6.597 1.00 15.00 C ATOM 216 C THR A 445 4.161 -1.141 5.202 1.00 15.00 C ATOM 217 O THR A 445 4.662 -0.544 4.251 1.00 15.00 O ATOM 218 CB THR A 445 3.834 0.952 6.514 1.00 15.00 C ATOM 219 OG1 THR A 445 4.229 1.615 7.721 1.00 15.00 O ATOM 220 CG2 THR A 445 2.339 1.141 6.305 1.00 15.00 C ATOM 0 H THR A 445 6.218 -0.134 6.856 1.00 15.00 H new ATOM 0 HA THR A 445 3.444 -1.035 7.227 1.00 15.00 H new ATOM 0 HB THR A 445 4.368 1.382 5.667 1.00 15.00 H new ATOM 0 HG1 THR A 445 4.004 2.567 7.660 1.00 15.00 H new ATOM 0 HG21 THR A 445 2.111 2.205 6.249 1.00 15.00 H new ATOM 0 HG22 THR A 445 2.037 0.656 5.377 1.00 15.00 H new ATOM 0 HG23 THR A 445 1.796 0.697 7.139 1.00 15.00 H new ATOM 228 N TYR A 446 3.608 -2.337 5.080 1.00 15.00 N ATOM 229 CA TYR A 446 3.549 -2.990 3.789 1.00 15.00 C ATOM 230 C TYR A 446 2.206 -2.744 3.121 1.00 15.00 C ATOM 231 O TYR A 446 1.142 -3.037 3.675 1.00 15.00 O ATOM 232 CB TYR A 446 3.856 -4.492 3.894 1.00 15.00 C ATOM 233 CG TYR A 446 3.025 -5.267 4.896 1.00 15.00 C ATOM 234 CD1 TYR A 446 3.439 -5.400 6.217 1.00 15.00 C ATOM 235 CD2 TYR A 446 1.842 -5.888 4.513 1.00 15.00 C ATOM 236 CE1 TYR A 446 2.697 -6.131 7.126 1.00 15.00 C ATOM 237 CE2 TYR A 446 1.093 -6.614 5.417 1.00 15.00 C ATOM 238 CZ TYR A 446 1.524 -6.733 6.722 1.00 15.00 C ATOM 239 OH TYR A 446 0.785 -7.466 7.622 1.00 15.00 O ATOM 0 H TYR A 446 3.199 -2.867 5.850 1.00 15.00 H new ATOM 0 HA TYR A 446 4.324 -2.550 3.161 1.00 15.00 H new ATOM 0 HB2 TYR A 446 3.717 -4.941 2.911 1.00 15.00 H new ATOM 0 HB3 TYR A 446 4.908 -4.611 4.153 1.00 15.00 H new ATOM 0 HD1 TYR A 446 4.354 -4.925 6.538 1.00 15.00 H new ATOM 0 HD2 TYR A 446 1.503 -5.801 3.491 1.00 15.00 H new ATOM 0 HE1 TYR A 446 3.034 -6.230 8.147 1.00 15.00 H new ATOM 0 HE2 TYR A 446 0.174 -7.087 5.104 1.00 15.00 H new ATOM 0 HH TYR A 446 -0.013 -7.822 7.177 1.00 15.00 H new ATOM 249 N TYR A 447 2.275 -2.180 1.935 1.00 15.00 N ATOM 250 CA TYR A 447 1.111 -1.927 1.122 1.00 15.00 C ATOM 251 C TYR A 447 0.844 -3.130 0.235 1.00 15.00 C ATOM 252 O TYR A 447 1.712 -3.544 -0.533 1.00 15.00 O ATOM 253 CB TYR A 447 1.334 -0.689 0.247 1.00 15.00 C ATOM 254 CG TYR A 447 1.361 0.621 1.003 1.00 15.00 C ATOM 255 CD1 TYR A 447 2.403 0.937 1.872 1.00 15.00 C ATOM 256 CD2 TYR A 447 0.338 1.546 0.844 1.00 15.00 C ATOM 257 CE1 TYR A 447 2.418 2.138 2.556 1.00 15.00 C ATOM 258 CE2 TYR A 447 0.348 2.747 1.524 1.00 15.00 C ATOM 259 CZ TYR A 447 1.390 3.037 2.378 1.00 15.00 C ATOM 260 OH TYR A 447 1.393 4.228 3.063 1.00 15.00 O ATOM 0 H TYR A 447 3.151 -1.882 1.506 1.00 15.00 H new ATOM 0 HA TYR A 447 0.255 -1.751 1.774 1.00 15.00 H new ATOM 0 HB2 TYR A 447 2.277 -0.804 -0.288 1.00 15.00 H new ATOM 0 HB3 TYR A 447 0.545 -0.644 -0.503 1.00 15.00 H new ATOM 0 HD1 TYR A 447 3.210 0.234 2.013 1.00 15.00 H new ATOM 0 HD2 TYR A 447 -0.481 1.322 0.176 1.00 15.00 H new ATOM 0 HE1 TYR A 447 3.232 2.370 3.227 1.00 15.00 H new ATOM 0 HE2 TYR A 447 -0.456 3.455 1.388 1.00 15.00 H new ATOM 0 HH TYR A 447 0.740 4.188 3.792 1.00 15.00 H new ATOM 270 N TYR A 448 -0.339 -3.699 0.358 1.00 15.00 N ATOM 271 CA TYR A 448 -0.741 -4.780 -0.514 1.00 15.00 C ATOM 272 C TYR A 448 -1.437 -4.198 -1.732 1.00 15.00 C ATOM 273 O TYR A 448 -2.543 -3.669 -1.646 1.00 15.00 O ATOM 274 CB TYR A 448 -1.654 -5.769 0.223 1.00 15.00 C ATOM 275 CG TYR A 448 -2.278 -6.818 -0.675 1.00 15.00 C ATOM 276 CD1 TYR A 448 -1.502 -7.585 -1.539 1.00 15.00 C ATOM 277 CD2 TYR A 448 -3.648 -7.037 -0.656 1.00 15.00 C ATOM 278 CE1 TYR A 448 -2.079 -8.538 -2.358 1.00 15.00 C ATOM 279 CE2 TYR A 448 -4.230 -7.989 -1.469 1.00 15.00 C ATOM 280 CZ TYR A 448 -3.443 -8.735 -2.317 1.00 15.00 C ATOM 281 OH TYR A 448 -4.025 -9.685 -3.127 1.00 15.00 O ATOM 0 H TYR A 448 -1.036 -3.430 1.052 1.00 15.00 H new ATOM 0 HA TYR A 448 0.142 -5.334 -0.834 1.00 15.00 H new ATOM 0 HB2 TYR A 448 -1.078 -6.268 1.002 1.00 15.00 H new ATOM 0 HB3 TYR A 448 -2.448 -5.213 0.721 1.00 15.00 H new ATOM 0 HD1 TYR A 448 -0.433 -7.434 -1.570 1.00 15.00 H new ATOM 0 HD2 TYR A 448 -4.270 -6.453 0.006 1.00 15.00 H new ATOM 0 HE1 TYR A 448 -1.465 -9.124 -3.026 1.00 15.00 H new ATOM 0 HE2 TYR A 448 -5.298 -8.148 -1.440 1.00 15.00 H new ATOM 0 HH TYR A 448 -4.993 -9.697 -2.974 1.00 15.00 H new ATOM 291 N ASN A 449 -0.752 -4.251 -2.858 1.00 15.00 N ATOM 292 CA ASN A 449 -1.277 -3.691 -4.086 1.00 15.00 C ATOM 293 C ASN A 449 -1.472 -4.767 -5.137 1.00 15.00 C ATOM 294 O ASN A 449 -0.536 -5.491 -5.496 1.00 15.00 O ATOM 295 CB ASN A 449 -0.359 -2.583 -4.604 1.00 15.00 C ATOM 296 CG ASN A 449 1.115 -2.900 -4.429 1.00 15.00 C ATOM 297 OD1 ASN A 449 1.694 -2.624 -3.384 1.00 15.00 O ATOM 298 ND2 ASN A 449 1.735 -3.452 -5.454 1.00 15.00 N ATOM 0 H ASN A 449 0.171 -4.677 -2.947 1.00 15.00 H new ATOM 0 HA ASN A 449 -2.253 -3.256 -3.871 1.00 15.00 H new ATOM 0 HB2 ASN A 449 -0.565 -2.413 -5.661 1.00 15.00 H new ATOM 0 HB3 ASN A 449 -0.589 -1.655 -4.081 1.00 15.00 H new ATOM 0 HD21 ASN A 449 2.731 -3.664 -5.394 1.00 15.00 H new ATOM 0 HD22 ASN A 449 1.219 -3.667 -6.307 1.00 15.00 H new ATOM 305 N ASN A 450 -2.699 -4.848 -5.639 1.00 15.00 N ATOM 306 CA ASN A 450 -3.063 -5.831 -6.651 1.00 15.00 C ATOM 307 C ASN A 450 -2.512 -5.428 -8.013 1.00 15.00 C ATOM 308 O ASN A 450 -2.613 -6.182 -8.979 1.00 15.00 O ATOM 309 CB ASN A 450 -4.589 -5.986 -6.724 1.00 15.00 C ATOM 310 CG ASN A 450 -5.284 -4.735 -7.242 1.00 15.00 C ATOM 311 OD1 ASN A 450 -5.572 -3.813 -6.482 1.00 15.00 O ATOM 312 ND2 ASN A 450 -5.572 -4.704 -8.534 1.00 15.00 N ATOM 0 H ASN A 450 -3.466 -4.237 -5.357 1.00 15.00 H new ATOM 0 HA ASN A 450 -2.626 -6.789 -6.369 1.00 15.00 H new ATOM 0 HB2 ASN A 450 -4.834 -6.827 -7.373 1.00 15.00 H new ATOM 0 HB3 ASN A 450 -4.973 -6.226 -5.733 1.00 15.00 H new ATOM 0 HD21 ASN A 450 -6.049 -3.895 -8.931 1.00 15.00 H new ATOM 0 HD22 ASN A 450 -5.316 -5.489 -9.132 1.00 15.00 H new ATOM 319 N ARG A 451 -1.926 -4.236 -8.077 1.00 15.00 N ATOM 320 CA ARG A 451 -1.321 -3.745 -9.308 1.00 15.00 C ATOM 321 C ARG A 451 -0.212 -4.692 -9.750 1.00 15.00 C ATOM 322 O ARG A 451 -0.153 -5.104 -10.906 1.00 15.00 O ATOM 323 CB ARG A 451 -0.764 -2.331 -9.104 1.00 15.00 C ATOM 324 CG ARG A 451 -0.136 -1.732 -10.356 1.00 15.00 C ATOM 325 CD ARG A 451 0.358 -0.311 -10.122 1.00 15.00 C ATOM 326 NE ARG A 451 -0.726 0.593 -9.738 1.00 15.00 N ATOM 327 CZ ARG A 451 -0.704 1.918 -9.903 1.00 15.00 C ATOM 328 NH1 ARG A 451 0.364 2.522 -10.412 1.00 15.00 N1+ ATOM 329 NH2 ARG A 451 -1.759 2.633 -9.533 1.00 15.00 N ATOM 0 H ARG A 451 -1.858 -3.592 -7.289 1.00 15.00 H new ATOM 0 HA ARG A 451 -2.084 -3.704 -10.085 1.00 15.00 H new ATOM 0 HB2 ARG A 451 -1.569 -1.679 -8.765 1.00 15.00 H new ATOM 0 HB3 ARG A 451 -0.017 -2.355 -8.310 1.00 15.00 H new ATOM 0 HG2 ARG A 451 0.697 -2.357 -10.678 1.00 15.00 H new ATOM 0 HG3 ARG A 451 -0.867 -1.733 -11.164 1.00 15.00 H new ATOM 0 HD2 ARG A 451 1.119 -0.316 -9.341 1.00 15.00 H new ATOM 0 HD3 ARG A 451 0.835 0.060 -11.029 1.00 15.00 H new ATOM 0 HE ARG A 451 -1.558 0.182 -9.314 1.00 15.00 H new ATOM 0 HH11 ARG A 451 1.180 1.973 -10.682 1.00 15.00 H new ATOM 0 HH12 ARG A 451 0.368 3.535 -10.533 1.00 15.00 H new ATOM 0 HH21 ARG A 451 -2.573 2.170 -9.128 1.00 15.00 H new ATOM 0 HH22 ARG A 451 -1.756 3.646 -9.653 1.00 15.00 H new ATOM 343 N THR A 452 0.672 -5.013 -8.824 1.00 15.00 N ATOM 344 CA THR A 452 1.733 -5.972 -9.075 1.00 15.00 C ATOM 345 C THR A 452 1.575 -7.245 -8.231 1.00 15.00 C ATOM 346 O THR A 452 2.401 -8.153 -8.321 1.00 15.00 O ATOM 347 CB THR A 452 3.096 -5.323 -8.806 1.00 15.00 C ATOM 348 OG1 THR A 452 2.908 -4.158 -7.989 1.00 15.00 O ATOM 349 CG2 THR A 452 3.785 -4.939 -10.106 1.00 15.00 C ATOM 0 H THR A 452 0.676 -4.620 -7.883 1.00 15.00 H new ATOM 0 HA THR A 452 1.669 -6.269 -10.122 1.00 15.00 H new ATOM 0 HB THR A 452 3.732 -6.042 -8.289 1.00 15.00 H new ATOM 0 HG1 THR A 452 3.561 -4.162 -7.258 1.00 15.00 H new ATOM 0 HG21 THR A 452 4.749 -4.481 -9.885 1.00 15.00 H new ATOM 0 HG22 THR A 452 3.937 -5.831 -10.714 1.00 15.00 H new ATOM 0 HG23 THR A 452 3.163 -4.230 -10.652 1.00 15.00 H new ATOM 357 N LEU A 453 0.513 -7.296 -7.409 1.00 15.00 N ATOM 358 CA LEU A 453 0.214 -8.464 -6.569 1.00 15.00 C ATOM 359 C LEU A 453 1.292 -8.685 -5.511 1.00 15.00 C ATOM 360 O LEU A 453 1.475 -9.801 -5.021 1.00 15.00 O ATOM 361 CB LEU A 453 0.056 -9.720 -7.433 1.00 15.00 C ATOM 362 CG LEU A 453 -1.157 -9.719 -8.366 1.00 15.00 C ATOM 363 CD1 LEU A 453 -1.156 -10.958 -9.243 1.00 15.00 C ATOM 364 CD2 LEU A 453 -2.445 -9.649 -7.562 1.00 15.00 C ATOM 0 H LEU A 453 -0.157 -6.533 -7.310 1.00 15.00 H new ATOM 0 HA LEU A 453 -0.726 -8.267 -6.054 1.00 15.00 H new ATOM 0 HB2 LEU A 453 0.957 -9.844 -8.034 1.00 15.00 H new ATOM 0 HB3 LEU A 453 -0.011 -10.587 -6.776 1.00 15.00 H new ATOM 0 HG LEU A 453 -1.095 -8.839 -9.006 1.00 15.00 H new ATOM 0 HD11 LEU A 453 -2.026 -10.940 -9.900 1.00 15.00 H new ATOM 0 HD12 LEU A 453 -0.247 -10.977 -9.845 1.00 15.00 H new ATOM 0 HD13 LEU A 453 -1.194 -11.848 -8.615 1.00 15.00 H new ATOM 0 HD21 LEU A 453 -3.298 -9.649 -8.241 1.00 15.00 H new ATOM 0 HD22 LEU A 453 -2.508 -10.513 -6.900 1.00 15.00 H new ATOM 0 HD23 LEU A 453 -2.454 -8.735 -6.968 1.00 15.00 H new ATOM 376 N GLU A 454 1.945 -7.608 -5.105 1.00 15.00 N ATOM 377 CA GLU A 454 3.060 -7.702 -4.173 1.00 15.00 C ATOM 378 C GLU A 454 3.003 -6.596 -3.130 1.00 15.00 C ATOM 379 O GLU A 454 2.444 -5.529 -3.374 1.00 15.00 O ATOM 380 CB GLU A 454 4.409 -7.722 -4.911 1.00 15.00 C ATOM 381 CG GLU A 454 4.550 -6.710 -6.040 1.00 15.00 C ATOM 382 CD GLU A 454 4.973 -5.332 -5.572 1.00 15.00 C ATOM 383 OE1 GLU A 454 6.112 -5.194 -5.084 1.00 15.00 O ATOM 384 OE2 GLU A 454 4.186 -4.384 -5.735 1.00 15.00 O1- ATOM 0 H GLU A 454 1.723 -6.659 -5.405 1.00 15.00 H new ATOM 0 HA GLU A 454 2.970 -8.651 -3.644 1.00 15.00 H new ATOM 0 HB2 GLU A 454 5.203 -7.545 -4.186 1.00 15.00 H new ATOM 0 HB3 GLU A 454 4.566 -8.721 -5.319 1.00 15.00 H new ATOM 0 HG2 GLU A 454 5.281 -7.080 -6.759 1.00 15.00 H new ATOM 0 HG3 GLU A 454 3.598 -6.630 -6.565 1.00 15.00 H new ATOM 391 N SER A 455 3.522 -6.888 -1.947 1.00 15.00 N ATOM 392 CA SER A 455 3.529 -5.927 -0.856 1.00 15.00 C ATOM 393 C SER A 455 4.806 -5.087 -0.864 1.00 15.00 C ATOM 394 O SER A 455 5.905 -5.609 -0.659 1.00 15.00 O ATOM 395 CB SER A 455 3.401 -6.655 0.481 1.00 15.00 C ATOM 396 OG SER A 455 2.305 -7.556 0.467 1.00 15.00 O ATOM 0 H SER A 455 3.945 -7.787 -1.718 1.00 15.00 H new ATOM 0 HA SER A 455 2.679 -5.258 -0.992 1.00 15.00 H new ATOM 0 HB2 SER A 455 4.321 -7.200 0.692 1.00 15.00 H new ATOM 0 HB3 SER A 455 3.269 -5.929 1.283 1.00 15.00 H new ATOM 0 HG SER A 455 2.245 -8.011 1.333 1.00 15.00 H new ATOM 402 N THR A 456 4.657 -3.795 -1.103 1.00 15.00 N ATOM 403 CA THR A 456 5.785 -2.874 -1.075 1.00 15.00 C ATOM 404 C THR A 456 5.850 -2.150 0.267 1.00 15.00 C ATOM 405 O THR A 456 4.826 -1.866 0.873 1.00 15.00 O ATOM 406 CB THR A 456 5.696 -1.836 -2.218 1.00 15.00 C ATOM 407 OG1 THR A 456 6.731 -0.851 -2.079 1.00 15.00 O ATOM 408 CG2 THR A 456 4.340 -1.144 -2.231 1.00 15.00 C ATOM 0 H THR A 456 3.762 -3.357 -1.320 1.00 15.00 H new ATOM 0 HA THR A 456 6.691 -3.463 -1.214 1.00 15.00 H new ATOM 0 HB THR A 456 5.824 -2.370 -3.159 1.00 15.00 H new ATOM 0 HG1 THR A 456 7.606 -1.278 -2.190 1.00 15.00 H new ATOM 0 HG21 THR A 456 4.309 -0.420 -3.046 1.00 15.00 H new ATOM 0 HG22 THR A 456 3.554 -1.886 -2.374 1.00 15.00 H new ATOM 0 HG23 THR A 456 4.185 -0.630 -1.283 1.00 15.00 H new ATOM 416 N PHE A 457 7.053 -1.866 0.738 1.00 15.00 N ATOM 417 CA PHE A 457 7.218 -1.141 1.992 1.00 15.00 C ATOM 418 C PHE A 457 7.455 0.339 1.718 1.00 15.00 C ATOM 419 O PHE A 457 7.672 1.131 2.639 1.00 15.00 O ATOM 420 CB PHE A 457 8.379 -1.726 2.798 1.00 15.00 C ATOM 421 CG PHE A 457 8.155 -3.149 3.221 1.00 15.00 C ATOM 422 CD1 PHE A 457 7.403 -3.439 4.348 1.00 15.00 C ATOM 423 CD2 PHE A 457 8.693 -4.200 2.494 1.00 15.00 C ATOM 424 CE1 PHE A 457 7.193 -4.747 4.741 1.00 15.00 C ATOM 425 CE2 PHE A 457 8.487 -5.509 2.882 1.00 15.00 C ATOM 426 CZ PHE A 457 7.736 -5.784 4.006 1.00 15.00 C ATOM 0 H PHE A 457 7.926 -2.123 0.277 1.00 15.00 H new ATOM 0 HA PHE A 457 6.304 -1.245 2.577 1.00 15.00 H new ATOM 0 HB2 PHE A 457 9.290 -1.671 2.201 1.00 15.00 H new ATOM 0 HB3 PHE A 457 8.541 -1.113 3.684 1.00 15.00 H new ATOM 0 HD1 PHE A 457 6.976 -2.633 4.926 1.00 15.00 H new ATOM 0 HD2 PHE A 457 9.281 -3.992 1.612 1.00 15.00 H new ATOM 0 HE1 PHE A 457 6.605 -4.959 5.622 1.00 15.00 H new ATOM 0 HE2 PHE A 457 8.913 -6.317 2.306 1.00 15.00 H new ATOM 0 HZ PHE A 457 7.573 -6.807 4.311 1.00 15.00 H new ATOM 436 N GLU A 458 7.387 0.704 0.446 1.00 15.00 N ATOM 437 CA GLU A 458 7.628 2.072 0.022 1.00 15.00 C ATOM 438 C GLU A 458 6.304 2.775 -0.247 1.00 15.00 C ATOM 439 O GLU A 458 5.498 2.301 -1.046 1.00 15.00 O ATOM 440 CB GLU A 458 8.494 2.109 -1.246 1.00 15.00 C ATOM 441 CG GLU A 458 9.857 1.440 -1.112 1.00 15.00 C ATOM 442 CD GLU A 458 9.786 -0.077 -1.113 1.00 15.00 C ATOM 443 OE1 GLU A 458 9.401 -0.658 -2.150 1.00 15.00 O ATOM 444 OE2 GLU A 458 10.140 -0.696 -0.085 1.00 15.00 O1- ATOM 0 H GLU A 458 7.164 0.063 -0.316 1.00 15.00 H new ATOM 0 HA GLU A 458 8.159 2.586 0.823 1.00 15.00 H new ATOM 0 HB2 GLU A 458 7.947 1.627 -2.056 1.00 15.00 H new ATOM 0 HB3 GLU A 458 8.643 3.149 -1.537 1.00 15.00 H new ATOM 0 HG2 GLU A 458 10.496 1.767 -1.932 1.00 15.00 H new ATOM 0 HG3 GLU A 458 10.328 1.774 -0.188 1.00 15.00 H new ATOM 451 N LYS A 459 6.083 3.898 0.430 1.00 15.00 N ATOM 452 CA LYS A 459 4.886 4.704 0.214 1.00 15.00 C ATOM 453 C LYS A 459 4.826 5.226 -1.219 1.00 15.00 C ATOM 454 O LYS A 459 5.664 6.030 -1.634 1.00 15.00 O ATOM 455 CB LYS A 459 4.844 5.874 1.197 1.00 15.00 C ATOM 456 CG LYS A 459 4.504 5.464 2.619 1.00 15.00 C ATOM 457 CD LYS A 459 4.519 6.658 3.557 1.00 15.00 C ATOM 458 CE LYS A 459 3.894 6.320 4.899 1.00 15.00 C ATOM 459 NZ LYS A 459 2.442 6.017 4.773 1.00 15.00 N1+ ATOM 0 H LYS A 459 6.719 4.271 1.135 1.00 15.00 H new ATOM 0 HA LYS A 459 4.019 4.066 0.384 1.00 15.00 H new ATOM 0 HB2 LYS A 459 5.812 6.374 1.194 1.00 15.00 H new ATOM 0 HB3 LYS A 459 4.109 6.601 0.852 1.00 15.00 H new ATOM 0 HG2 LYS A 459 3.520 4.996 2.639 1.00 15.00 H new ATOM 0 HG3 LYS A 459 5.219 4.718 2.965 1.00 15.00 H new ATOM 0 HD2 LYS A 459 5.546 6.992 3.707 1.00 15.00 H new ATOM 0 HD3 LYS A 459 3.978 7.487 3.101 1.00 15.00 H new ATOM 0 HE2 LYS A 459 4.408 5.462 5.333 1.00 15.00 H new ATOM 0 HE3 LYS A 459 4.033 7.156 5.585 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 2.016 5.958 5.720 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 1.976 6.772 4.230 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 2.318 5.109 4.281 1.00 15.00 H new ATOM 473 N PRO A 460 3.842 4.761 -1.995 1.00 15.00 N ATOM 474 CA PRO A 460 3.676 5.148 -3.390 1.00 15.00 C ATOM 475 C PRO A 460 2.865 6.432 -3.551 1.00 15.00 C ATOM 476 O PRO A 460 1.868 6.645 -2.858 1.00 15.00 O ATOM 477 CB PRO A 460 2.923 3.958 -3.975 1.00 15.00 C ATOM 478 CG PRO A 460 2.105 3.425 -2.846 1.00 15.00 C ATOM 479 CD PRO A 460 2.808 3.804 -1.567 1.00 15.00 C ATOM 0 HA PRO A 460 4.627 5.362 -3.879 1.00 15.00 H new ATOM 0 HB2 PRO A 460 2.292 4.262 -4.810 1.00 15.00 H new ATOM 0 HB3 PRO A 460 3.612 3.203 -4.354 1.00 15.00 H new ATOM 0 HG2 PRO A 460 1.098 3.843 -2.870 1.00 15.00 H new ATOM 0 HG3 PRO A 460 2.003 2.342 -2.923 1.00 15.00 H new ATOM 0 HD2 PRO A 460 2.119 4.254 -0.852 1.00 15.00 H new ATOM 0 HD3 PRO A 460 3.248 2.933 -1.081 1.00 15.00 H new ATOM 487 N GLN A 461 3.272 7.264 -4.501 1.00 15.00 N ATOM 488 CA GLN A 461 2.619 8.549 -4.727 1.00 15.00 C ATOM 489 C GLN A 461 1.374 8.379 -5.603 1.00 15.00 C ATOM 490 O GLN A 461 0.699 9.351 -5.938 1.00 15.00 O ATOM 491 CB GLN A 461 3.608 9.523 -5.378 1.00 15.00 C ATOM 492 CG GLN A 461 3.186 10.984 -5.290 1.00 15.00 C ATOM 493 CD GLN A 461 3.093 11.488 -3.858 1.00 15.00 C ATOM 494 OE1 GLN A 461 2.285 12.364 -3.548 1.00 15.00 O ATOM 495 NE2 GLN A 461 3.930 10.954 -2.981 1.00 15.00 N ATOM 0 H GLN A 461 4.053 7.072 -5.129 1.00 15.00 H new ATOM 0 HA GLN A 461 2.300 8.955 -3.767 1.00 15.00 H new ATOM 0 HB2 GLN A 461 4.582 9.407 -4.903 1.00 15.00 H new ATOM 0 HB3 GLN A 461 3.731 9.253 -6.427 1.00 15.00 H new ATOM 0 HG2 GLN A 461 3.900 11.597 -5.840 1.00 15.00 H new ATOM 0 HG3 GLN A 461 2.219 11.107 -5.777 1.00 15.00 H new ATOM 0 HE21 GLN A 461 4.585 10.230 -3.277 1.00 15.00 H new ATOM 0 HE22 GLN A 461 3.919 11.267 -2.010 1.00 15.00 H new ATOM 504 N GLU A 462 1.065 7.133 -5.956 1.00 15.00 N ATOM 505 CA GLU A 462 -0.116 6.835 -6.765 1.00 15.00 C ATOM 506 C GLU A 462 -1.372 6.897 -5.906 1.00 15.00 C ATOM 507 O GLU A 462 -2.492 6.865 -6.412 1.00 15.00 O ATOM 508 CB GLU A 462 -0.022 5.439 -7.382 1.00 15.00 C ATOM 509 CG GLU A 462 1.339 5.089 -7.949 1.00 15.00 C ATOM 510 CD GLU A 462 1.711 5.924 -9.153 1.00 15.00 C ATOM 511 OE1 GLU A 462 2.315 6.998 -8.969 1.00 15.00 O ATOM 512 OE2 GLU A 462 1.417 5.498 -10.290 1.00 15.00 O1- ATOM 0 H GLU A 462 1.615 6.314 -5.695 1.00 15.00 H new ATOM 0 HA GLU A 462 -0.165 7.579 -7.560 1.00 15.00 H new ATOM 0 HB2 GLU A 462 -0.285 4.702 -6.623 1.00 15.00 H new ATOM 0 HB3 GLU A 462 -0.764 5.357 -8.176 1.00 15.00 H new ATOM 0 HG2 GLU A 462 2.094 5.222 -7.174 1.00 15.00 H new ATOM 0 HG3 GLU A 462 1.350 4.035 -8.227 1.00 15.00 H new