USER MOD reduce.3.24.130724 H: found=0, std=0, add=220, rem=0, adj=13 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= -4.7! C(o=-3.7!,f=-6.5!) USER MOD Set 1.2: A 452 THR OG1 : rot 180:sc= 1.04 USER MOD Set 2.1: A 445 THR OG1 : rot 52:sc= 0.0255 USER MOD Set 2.2: A 447 TYR OH : rot -137:sc= 2.27 USER MOD Set 2.3: A 459 LYS NZ :NH3+ -157:sc= 1.15 (180deg=-0.46) USER MOD Single : A 436 THR OG1 : rot 180:sc= -0.496 USER MOD Single : A 438 TYR OH : rot 180:sc= 0 USER MOD Single : A 439 LYS NZ :NH3+ -166:sc= 1.16 (180deg=1.02) USER MOD Single : A 440 THR OG1 : rot 180:sc= 0.156 USER MOD Single : A 444 LYS NZ :NH3+ -158:sc= 1.31 (180deg=1.21) 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= -0.0419 X(o=-0.042,f=-0.19) USER MOD Single : A 455 SER OG : rot 180:sc= 0 USER MOD Single : A 456 THR OG1 : rot -107:sc= 0.878 USER MOD Single : A 461 GLN : amide:sc= 0.512 K(o=0.51,f=0) USER MOD ----------------------------------------------------------------- ATOM 53 N TRP A 435 -3.812 0.336 -2.874 1.00 15.00 N ATOM 54 CA TRP A 435 -2.648 -0.022 -2.089 1.00 15.00 C ATOM 55 C TRP A 435 -3.064 -0.160 -0.630 1.00 15.00 C ATOM 56 O TRP A 435 -3.361 0.832 0.031 1.00 15.00 O ATOM 57 CB TRP A 435 -1.565 1.055 -2.240 1.00 15.00 C ATOM 58 CG TRP A 435 -1.373 1.512 -3.661 1.00 15.00 C ATOM 59 CD1 TRP A 435 -2.089 2.474 -4.315 1.00 15.00 C ATOM 60 CD2 TRP A 435 -0.401 1.037 -4.601 1.00 15.00 C ATOM 61 NE1 TRP A 435 -1.639 2.610 -5.598 1.00 15.00 N ATOM 62 CE2 TRP A 435 -0.602 1.745 -5.799 1.00 15.00 C ATOM 63 CE3 TRP A 435 0.615 0.081 -4.553 1.00 15.00 C ATOM 64 CZ2 TRP A 435 0.172 1.533 -6.932 1.00 15.00 C ATOM 65 CZ3 TRP A 435 1.386 -0.127 -5.682 1.00 15.00 C ATOM 66 CH2 TRP A 435 1.158 0.595 -6.858 1.00 15.00 C ATOM 0 HA TRP A 435 -2.239 -0.969 -2.440 1.00 15.00 H new ATOM 0 HB2 TRP A 435 -1.828 1.914 -1.622 1.00 15.00 H new ATOM 0 HB3 TRP A 435 -0.620 0.666 -1.860 1.00 15.00 H new ATOM 0 HD1 TRP A 435 -2.896 3.046 -3.880 1.00 15.00 H new ATOM 0 HE1 TRP A 435 -2.017 3.254 -6.293 1.00 15.00 H new ATOM 0 HE3 TRP A 435 0.796 -0.485 -3.651 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 -0.001 2.092 -7.840 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 2.179 -0.860 -5.655 1.00 15.00 H new ATOM 0 HH2 TRP A 435 1.775 0.406 -7.724 1.00 15.00 H new ATOM 77 N THR A 436 -3.130 -1.390 -0.147 1.00 15.00 N ATOM 78 CA THR A 436 -3.602 -1.649 1.206 1.00 15.00 C ATOM 79 C THR A 436 -2.448 -1.655 2.203 1.00 15.00 C ATOM 80 O THR A 436 -1.592 -2.538 2.176 1.00 15.00 O ATOM 81 CB THR A 436 -4.375 -2.982 1.284 1.00 15.00 C ATOM 82 OG1 THR A 436 -3.632 -4.038 0.655 1.00 15.00 O ATOM 83 CG2 THR A 436 -5.737 -2.858 0.619 1.00 15.00 C ATOM 0 H THR A 436 -2.863 -2.224 -0.670 1.00 15.00 H new ATOM 0 HA THR A 436 -4.282 -0.839 1.470 1.00 15.00 H new ATOM 0 HB THR A 436 -4.515 -3.221 2.338 1.00 15.00 H new ATOM 0 HG1 THR A 436 -4.138 -4.875 0.716 1.00 15.00 H new ATOM 0 HG21 THR A 436 -6.263 -3.810 0.687 1.00 15.00 H new ATOM 0 HG22 THR A 436 -6.319 -2.086 1.122 1.00 15.00 H new ATOM 0 HG23 THR A 436 -5.607 -2.589 -0.429 1.00 15.00 H new ATOM 91 N GLU A 437 -2.430 -0.670 3.090 1.00 15.00 N ATOM 92 CA GLU A 437 -1.331 -0.524 4.034 1.00 15.00 C ATOM 93 C GLU A 437 -1.590 -1.287 5.324 1.00 15.00 C ATOM 94 O GLU A 437 -2.419 -0.894 6.151 1.00 15.00 O ATOM 95 CB GLU A 437 -1.044 0.950 4.341 1.00 15.00 C ATOM 96 CG GLU A 437 -2.270 1.767 4.721 1.00 15.00 C ATOM 97 CD GLU A 437 -1.905 3.096 5.353 1.00 15.00 C ATOM 98 OE1 GLU A 437 -1.281 3.937 4.677 1.00 15.00 O1- ATOM 99 OE2 GLU A 437 -2.224 3.296 6.545 1.00 15.00 O ATOM 0 H GLU A 437 -3.160 0.037 3.176 1.00 15.00 H new ATOM 0 HA GLU A 437 -0.450 -0.953 3.556 1.00 15.00 H new ATOM 0 HB2 GLU A 437 -0.321 1.004 5.155 1.00 15.00 H new ATOM 0 HB3 GLU A 437 -0.576 1.405 3.468 1.00 15.00 H new ATOM 0 HG2 GLU A 437 -2.875 1.944 3.832 1.00 15.00 H new ATOM 0 HG3 GLU A 437 -2.884 1.194 5.415 1.00 15.00 H new ATOM 106 N TYR A 438 -0.893 -2.393 5.483 1.00 15.00 N ATOM 107 CA TYR A 438 -0.936 -3.140 6.721 1.00 15.00 C ATOM 108 C TYR A 438 0.249 -2.741 7.585 1.00 15.00 C ATOM 109 O TYR A 438 1.403 -2.919 7.193 1.00 15.00 O ATOM 110 CB TYR A 438 -0.910 -4.645 6.455 1.00 15.00 C ATOM 111 CG TYR A 438 -2.124 -5.162 5.716 1.00 15.00 C ATOM 112 CD1 TYR A 438 -3.309 -5.420 6.391 1.00 15.00 C ATOM 113 CD2 TYR A 438 -2.083 -5.398 4.347 1.00 15.00 C ATOM 114 CE1 TYR A 438 -4.420 -5.900 5.724 1.00 15.00 C ATOM 115 CE2 TYR A 438 -3.190 -5.878 3.674 1.00 15.00 C ATOM 116 CZ TYR A 438 -4.355 -6.128 4.367 1.00 15.00 C ATOM 117 OH TYR A 438 -5.460 -6.608 3.701 1.00 15.00 O ATOM 0 H TYR A 438 -0.288 -2.795 4.767 1.00 15.00 H new ATOM 0 HA TYR A 438 -1.866 -2.909 7.240 1.00 15.00 H new ATOM 0 HB2 TYR A 438 -0.017 -4.886 5.878 1.00 15.00 H new ATOM 0 HB3 TYR A 438 -0.826 -5.170 7.407 1.00 15.00 H new ATOM 0 HD1 TYR A 438 -3.364 -5.243 7.455 1.00 15.00 H new ATOM 0 HD2 TYR A 438 -1.172 -5.203 3.801 1.00 15.00 H new ATOM 0 HE1 TYR A 438 -5.335 -6.095 6.264 1.00 15.00 H new ATOM 0 HE2 TYR A 438 -3.143 -6.057 2.610 1.00 15.00 H new ATOM 0 HH TYR A 438 -5.249 -6.713 2.750 1.00 15.00 H new ATOM 127 N LYS A 439 -0.034 -2.181 8.747 1.00 15.00 N ATOM 128 CA LYS A 439 1.016 -1.716 9.633 1.00 15.00 C ATOM 129 C LYS A 439 1.342 -2.778 10.671 1.00 15.00 C ATOM 130 O LYS A 439 0.493 -3.171 11.468 1.00 15.00 O ATOM 131 CB LYS A 439 0.640 -0.383 10.307 1.00 15.00 C ATOM 132 CG LYS A 439 -0.726 -0.358 10.988 1.00 15.00 C ATOM 133 CD LYS A 439 -1.860 -0.078 10.004 1.00 15.00 C ATOM 134 CE LYS A 439 -1.659 1.245 9.278 1.00 15.00 C ATOM 135 NZ LYS A 439 -2.842 1.619 8.460 1.00 15.00 N1+ ATOM 0 H LYS A 439 -0.981 -2.038 9.098 1.00 15.00 H new ATOM 0 HA LYS A 439 1.906 -1.534 9.031 1.00 15.00 H new ATOM 0 HB2 LYS A 439 1.402 -0.142 11.049 1.00 15.00 H new ATOM 0 HB3 LYS A 439 0.667 0.406 9.555 1.00 15.00 H new ATOM 0 HG2 LYS A 439 -0.902 -1.315 11.479 1.00 15.00 H new ATOM 0 HG3 LYS A 439 -0.727 0.405 11.767 1.00 15.00 H new ATOM 0 HD2 LYS A 439 -1.919 -0.887 9.276 1.00 15.00 H new ATOM 0 HD3 LYS A 439 -2.810 -0.060 10.538 1.00 15.00 H new ATOM 0 HE2 LYS A 439 -1.459 2.031 10.006 1.00 15.00 H new ATOM 0 HE3 LYS A 439 -0.782 1.176 8.635 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 -2.584 2.385 7.806 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 -3.163 0.793 7.916 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 -3.609 1.941 9.085 1.00 15.00 H new ATOM 149 N THR A 440 2.576 -3.247 10.641 1.00 15.00 N ATOM 150 CA THR A 440 3.027 -4.267 11.567 1.00 15.00 C ATOM 151 C THR A 440 3.908 -3.656 12.651 1.00 15.00 C ATOM 152 O THR A 440 4.586 -2.649 12.419 1.00 15.00 O ATOM 153 CB THR A 440 3.794 -5.396 10.835 1.00 15.00 C ATOM 154 OG1 THR A 440 4.343 -6.318 11.785 1.00 15.00 O ATOM 155 CG2 THR A 440 4.912 -4.837 9.965 1.00 15.00 C ATOM 0 H THR A 440 3.287 -2.935 9.980 1.00 15.00 H new ATOM 0 HA THR A 440 2.143 -4.703 12.032 1.00 15.00 H new ATOM 0 HB THR A 440 3.083 -5.913 10.190 1.00 15.00 H new ATOM 0 HG1 THR A 440 4.824 -7.028 11.311 1.00 15.00 H new ATOM 0 HG21 THR A 440 5.429 -5.657 9.466 1.00 15.00 H new ATOM 0 HG22 THR A 440 4.490 -4.166 9.217 1.00 15.00 H new ATOM 0 HG23 THR A 440 5.618 -4.288 10.588 1.00 15.00 H new ATOM 163 N ALA A 441 3.888 -4.264 13.838 1.00 15.00 N ATOM 164 CA ALA A 441 4.719 -3.820 14.956 1.00 15.00 C ATOM 165 C ALA A 441 6.199 -4.049 14.656 1.00 15.00 C ATOM 166 O ALA A 441 7.075 -3.663 15.432 1.00 15.00 O ATOM 167 CB ALA A 441 4.317 -4.543 16.232 1.00 15.00 C ATOM 0 H ALA A 441 3.301 -5.071 14.050 1.00 15.00 H new ATOM 0 HA ALA A 441 4.562 -2.751 15.096 1.00 15.00 H new ATOM 0 HB1 ALA A 441 4.944 -4.203 17.056 1.00 15.00 H new ATOM 0 HB2 ALA A 441 3.273 -4.328 16.458 1.00 15.00 H new ATOM 0 HB3 ALA A 441 4.446 -5.617 16.098 1.00 15.00 H new ATOM 173 N ASP A 442 6.461 -4.685 13.518 1.00 15.00 N ATOM 174 CA ASP A 442 7.816 -4.889 13.022 1.00 15.00 C ATOM 175 C ASP A 442 8.401 -3.562 12.527 1.00 15.00 C ATOM 176 O ASP A 442 9.573 -3.482 12.158 1.00 15.00 O ATOM 177 CB ASP A 442 7.793 -5.931 11.893 1.00 15.00 C ATOM 178 CG ASP A 442 9.171 -6.396 11.462 1.00 15.00 C ATOM 179 OD1 ASP A 442 10.081 -6.462 12.312 1.00 15.00 O1- ATOM 180 OD2 ASP A 442 9.342 -6.723 10.265 1.00 15.00 O ATOM 0 H ASP A 442 5.737 -5.074 12.913 1.00 15.00 H new ATOM 0 HA ASP A 442 8.449 -5.258 13.829 1.00 15.00 H new ATOM 0 HB2 ASP A 442 7.214 -6.795 12.220 1.00 15.00 H new ATOM 0 HB3 ASP A 442 7.276 -5.508 11.031 1.00 15.00 H new ATOM 185 N GLY A 443 7.566 -2.524 12.522 1.00 15.00 N ATOM 186 CA GLY A 443 8.022 -1.195 12.165 1.00 15.00 C ATOM 187 C GLY A 443 7.886 -0.934 10.688 1.00 15.00 C ATOM 188 O GLY A 443 8.670 -0.186 10.106 1.00 15.00 O ATOM 0 H GLY A 443 6.576 -2.584 12.761 1.00 15.00 H new ATOM 0 HA2 GLY A 443 7.448 -0.453 12.719 1.00 15.00 H new ATOM 0 HA3 GLY A 443 9.065 -1.077 12.460 1.00 15.00 H new ATOM 192 N LYS A 444 6.878 -1.539 10.083 1.00 15.00 N ATOM 193 CA LYS A 444 6.724 -1.494 8.638 1.00 15.00 C ATOM 194 C LYS A 444 5.270 -1.299 8.236 1.00 15.00 C ATOM 195 O LYS A 444 4.371 -1.949 8.775 1.00 15.00 O ATOM 196 CB LYS A 444 7.237 -2.796 8.030 1.00 15.00 C ATOM 197 CG LYS A 444 8.727 -3.012 8.219 1.00 15.00 C ATOM 198 CD LYS A 444 9.089 -4.472 8.034 1.00 15.00 C ATOM 199 CE LYS A 444 10.589 -4.683 8.072 1.00 15.00 C ATOM 200 NZ LYS A 444 10.938 -6.123 8.170 1.00 15.00 N1+ ATOM 0 H LYS A 444 6.154 -2.067 10.570 1.00 15.00 H new ATOM 0 HA LYS A 444 7.300 -0.646 8.267 1.00 15.00 H new ATOM 0 HB2 LYS A 444 6.698 -3.632 8.476 1.00 15.00 H new ATOM 0 HB3 LYS A 444 7.010 -2.803 6.964 1.00 15.00 H new ATOM 0 HG2 LYS A 444 9.280 -2.403 7.505 1.00 15.00 H new ATOM 0 HG3 LYS A 444 9.023 -2.683 9.215 1.00 15.00 H new ATOM 0 HD2 LYS A 444 8.617 -5.067 8.816 1.00 15.00 H new ATOM 0 HD3 LYS A 444 8.695 -4.828 7.082 1.00 15.00 H new ATOM 0 HE2 LYS A 444 11.039 -4.260 7.174 1.00 15.00 H new ATOM 0 HE3 LYS A 444 11.011 -4.148 8.923 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 11.897 -6.222 8.560 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 10.259 -6.603 8.794 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 10.903 -6.554 7.224 1.00 15.00 H new ATOM 214 N THR A 445 5.053 -0.409 7.284 1.00 15.00 N ATOM 215 CA THR A 445 3.754 -0.256 6.656 1.00 15.00 C ATOM 216 C THR A 445 3.817 -0.760 5.219 1.00 15.00 C ATOM 217 O THR A 445 4.197 -0.022 4.309 1.00 15.00 O ATOM 218 CB THR A 445 3.277 1.214 6.673 1.00 15.00 C ATOM 219 OG1 THR A 445 4.370 2.102 6.388 1.00 15.00 O ATOM 220 CG2 THR A 445 2.662 1.575 8.015 1.00 15.00 C ATOM 0 H THR A 445 5.768 0.224 6.927 1.00 15.00 H new ATOM 0 HA THR A 445 3.036 -0.845 7.227 1.00 15.00 H new ATOM 0 HB THR A 445 2.515 1.323 5.901 1.00 15.00 H new ATOM 0 HG1 THR A 445 4.822 1.811 5.569 1.00 15.00 H new ATOM 0 HG21 THR A 445 2.336 2.615 7.998 1.00 15.00 H new ATOM 0 HG22 THR A 445 1.806 0.929 8.208 1.00 15.00 H new ATOM 0 HG23 THR A 445 3.403 1.441 8.803 1.00 15.00 H new ATOM 228 N TYR A 446 3.484 -2.027 5.015 1.00 15.00 N ATOM 229 CA TYR A 446 3.573 -2.606 3.687 1.00 15.00 C ATOM 230 C TYR A 446 2.246 -2.481 2.948 1.00 15.00 C ATOM 231 O TYR A 446 1.202 -2.936 3.421 1.00 15.00 O ATOM 232 CB TYR A 446 4.061 -4.064 3.735 1.00 15.00 C ATOM 233 CG TYR A 446 3.236 -5.018 4.581 1.00 15.00 C ATOM 234 CD1 TYR A 446 3.483 -5.165 5.941 1.00 15.00 C ATOM 235 CD2 TYR A 446 2.235 -5.796 4.010 1.00 15.00 C ATOM 236 CE1 TYR A 446 2.757 -6.058 6.708 1.00 15.00 C ATOM 237 CE2 TYR A 446 1.500 -6.686 4.770 1.00 15.00 C ATOM 238 CZ TYR A 446 1.767 -6.815 6.117 1.00 15.00 C ATOM 239 OH TYR A 446 1.040 -7.708 6.874 1.00 15.00 O ATOM 0 H TYR A 446 3.155 -2.663 5.741 1.00 15.00 H new ATOM 0 HA TYR A 446 4.318 -2.040 3.128 1.00 15.00 H new ATOM 0 HB2 TYR A 446 4.092 -4.449 2.716 1.00 15.00 H new ATOM 0 HB3 TYR A 446 5.085 -4.071 4.110 1.00 15.00 H new ATOM 0 HD1 TYR A 446 4.256 -4.571 6.407 1.00 15.00 H new ATOM 0 HD2 TYR A 446 2.028 -5.703 2.954 1.00 15.00 H new ATOM 0 HE1 TYR A 446 2.964 -6.162 7.763 1.00 15.00 H new ATOM 0 HE2 TYR A 446 0.721 -7.277 4.312 1.00 15.00 H new ATOM 0 HH TYR A 446 0.382 -8.160 6.305 1.00 15.00 H new ATOM 249 N TYR A 447 2.307 -1.838 1.795 1.00 15.00 N ATOM 250 CA TYR A 447 1.139 -1.617 0.960 1.00 15.00 C ATOM 251 C TYR A 447 1.003 -2.742 -0.057 1.00 15.00 C ATOM 252 O TYR A 447 1.831 -2.877 -0.956 1.00 15.00 O ATOM 253 CB TYR A 447 1.248 -0.270 0.229 1.00 15.00 C ATOM 254 CG TYR A 447 1.242 0.943 1.138 1.00 15.00 C ATOM 255 CD1 TYR A 447 2.276 1.174 2.040 1.00 15.00 C ATOM 256 CD2 TYR A 447 0.198 1.858 1.093 1.00 15.00 C ATOM 257 CE1 TYR A 447 2.268 2.280 2.870 1.00 15.00 C ATOM 258 CE2 TYR A 447 0.184 2.966 1.920 1.00 15.00 C ATOM 259 CZ TYR A 447 1.221 3.171 2.807 1.00 15.00 C ATOM 260 OH TYR A 447 1.203 4.270 3.637 1.00 15.00 O ATOM 0 H TYR A 447 3.170 -1.453 1.410 1.00 15.00 H new ATOM 0 HA TYR A 447 0.256 -1.601 1.599 1.00 15.00 H new ATOM 0 HB2 TYR A 447 2.166 -0.263 -0.358 1.00 15.00 H new ATOM 0 HB3 TYR A 447 0.420 -0.185 -0.474 1.00 15.00 H new ATOM 0 HD1 TYR A 447 3.099 0.477 2.093 1.00 15.00 H new ATOM 0 HD2 TYR A 447 -0.616 1.701 0.401 1.00 15.00 H new ATOM 0 HE1 TYR A 447 3.079 2.444 3.564 1.00 15.00 H new ATOM 0 HE2 TYR A 447 -0.635 3.668 1.872 1.00 15.00 H new ATOM 0 HH TYR A 447 0.301 4.391 4.000 1.00 15.00 H new ATOM 270 N TYR A 448 -0.029 -3.553 0.097 1.00 15.00 N ATOM 271 CA TYR A 448 -0.274 -4.649 -0.825 1.00 15.00 C ATOM 272 C TYR A 448 -1.161 -4.177 -1.965 1.00 15.00 C ATOM 273 O TYR A 448 -2.245 -3.631 -1.739 1.00 15.00 O ATOM 274 CB TYR A 448 -0.925 -5.833 -0.100 1.00 15.00 C ATOM 275 CG TYR A 448 -1.315 -6.966 -1.025 1.00 15.00 C ATOM 276 CD1 TYR A 448 -0.358 -7.819 -1.563 1.00 15.00 C ATOM 277 CD2 TYR A 448 -2.645 -7.175 -1.368 1.00 15.00 C ATOM 278 CE1 TYR A 448 -0.718 -8.846 -2.415 1.00 15.00 C ATOM 279 CE2 TYR A 448 -3.011 -8.201 -2.216 1.00 15.00 C ATOM 280 CZ TYR A 448 -2.043 -9.033 -2.736 1.00 15.00 C ATOM 281 OH TYR A 448 -2.404 -10.055 -3.583 1.00 15.00 O ATOM 0 H TYR A 448 -0.711 -3.474 0.851 1.00 15.00 H new ATOM 0 HA TYR A 448 0.681 -4.982 -1.231 1.00 15.00 H new ATOM 0 HB2 TYR A 448 -0.235 -6.211 0.654 1.00 15.00 H new ATOM 0 HB3 TYR A 448 -1.812 -5.483 0.427 1.00 15.00 H new ATOM 0 HD1 TYR A 448 0.683 -7.677 -1.311 1.00 15.00 H new ATOM 0 HD2 TYR A 448 -3.406 -6.523 -0.964 1.00 15.00 H new ATOM 0 HE1 TYR A 448 0.037 -9.499 -2.827 1.00 15.00 H new ATOM 0 HE2 TYR A 448 -4.050 -8.351 -2.470 1.00 15.00 H new ATOM 0 HH TYR A 448 -3.376 -10.050 -3.706 1.00 15.00 H new ATOM 291 N ASN A 449 -0.692 -4.384 -3.186 1.00 15.00 N ATOM 292 CA ASN A 449 -1.425 -3.960 -4.369 1.00 15.00 C ATOM 293 C ASN A 449 -1.719 -5.141 -5.279 1.00 15.00 C ATOM 294 O ASN A 449 -0.930 -6.086 -5.362 1.00 15.00 O ATOM 295 CB ASN A 449 -0.628 -2.904 -5.139 1.00 15.00 C ATOM 296 CG ASN A 449 0.603 -3.459 -5.850 1.00 15.00 C ATOM 297 OD1 ASN A 449 1.216 -4.434 -5.423 1.00 15.00 O ATOM 298 ND2 ASN A 449 0.973 -2.831 -6.952 1.00 15.00 N ATOM 0 H ASN A 449 0.196 -4.845 -3.384 1.00 15.00 H new ATOM 0 HA ASN A 449 -2.371 -3.529 -4.040 1.00 15.00 H new ATOM 0 HB2 ASN A 449 -1.281 -2.435 -5.875 1.00 15.00 H new ATOM 0 HB3 ASN A 449 -0.315 -2.122 -4.447 1.00 15.00 H new ATOM 0 HD21 ASN A 449 1.788 -3.153 -7.473 1.00 15.00 H new ATOM 0 HD22 ASN A 449 0.443 -2.024 -7.281 1.00 15.00 H new ATOM 305 N ASN A 450 -2.842 -5.072 -5.979 1.00 15.00 N ATOM 306 CA ASN A 450 -3.190 -6.082 -6.969 1.00 15.00 C ATOM 307 C ASN A 450 -2.508 -5.770 -8.297 1.00 15.00 C ATOM 308 O ASN A 450 -2.534 -6.575 -9.229 1.00 15.00 O ATOM 309 CB ASN A 450 -4.708 -6.159 -7.166 1.00 15.00 C ATOM 310 CG ASN A 450 -5.299 -4.870 -7.709 1.00 15.00 C ATOM 311 OD1 ASN A 450 -5.649 -3.969 -6.950 1.00 15.00 O ATOM 312 ND2 ASN A 450 -5.423 -4.777 -9.026 1.00 15.00 N ATOM 0 H ASN A 450 -3.530 -4.325 -5.880 1.00 15.00 H new ATOM 0 HA ASN A 450 -2.843 -7.049 -6.605 1.00 15.00 H new ATOM 0 HB2 ASN A 450 -4.940 -6.976 -7.850 1.00 15.00 H new ATOM 0 HB3 ASN A 450 -5.181 -6.397 -6.213 1.00 15.00 H new ATOM 0 HD21 ASN A 450 -5.821 -3.935 -9.443 1.00 15.00 H new ATOM 0 HD22 ASN A 450 -5.120 -5.547 -9.622 1.00 15.00 H new ATOM 319 N ARG A 451 -1.906 -4.589 -8.373 1.00 15.00 N ATOM 320 CA ARG A 451 -1.210 -4.156 -9.580 1.00 15.00 C ATOM 321 C ARG A 451 0.068 -4.961 -9.778 1.00 15.00 C ATOM 322 O ARG A 451 0.425 -5.323 -10.898 1.00 15.00 O ATOM 323 CB ARG A 451 -0.894 -2.658 -9.501 1.00 15.00 C ATOM 324 CG ARG A 451 -0.369 -2.056 -10.794 1.00 15.00 C ATOM 325 CD ARG A 451 -0.185 -0.550 -10.667 1.00 15.00 C ATOM 326 NE ARG A 451 -1.400 0.108 -10.179 1.00 15.00 N ATOM 327 CZ ARG A 451 -1.674 1.402 -10.334 1.00 15.00 C ATOM 328 NH1 ARG A 451 -0.806 2.209 -10.938 1.00 15.00 N1+ ATOM 329 NH2 ARG A 451 -2.821 1.888 -9.873 1.00 15.00 N ATOM 0 H ARG A 451 -1.886 -3.912 -7.611 1.00 15.00 H new ATOM 0 HA ARG A 451 -1.860 -4.330 -10.437 1.00 15.00 H new ATOM 0 HB2 ARG A 451 -1.798 -2.124 -9.207 1.00 15.00 H new ATOM 0 HB3 ARG A 451 -0.157 -2.496 -8.714 1.00 15.00 H new ATOM 0 HG2 ARG A 451 0.582 -2.520 -11.054 1.00 15.00 H new ATOM 0 HG3 ARG A 451 -1.062 -2.273 -11.607 1.00 15.00 H new ATOM 0 HD2 ARG A 451 0.640 -0.341 -9.986 1.00 15.00 H new ATOM 0 HD3 ARG A 451 0.089 -0.134 -11.637 1.00 15.00 H new ATOM 0 HE ARG A 451 -2.084 -0.466 -9.686 1.00 15.00 H new ATOM 0 HH11 ARG A 451 0.078 1.838 -11.287 1.00 15.00 H new ATOM 0 HH12 ARG A 451 -1.024 3.199 -11.052 1.00 15.00 H new ATOM 0 HH21 ARG A 451 -3.485 1.271 -9.404 1.00 15.00 H new ATOM 0 HH22 ARG A 451 -3.038 2.878 -9.988 1.00 15.00 H new ATOM 343 N THR A 452 0.775 -5.204 -8.686 1.00 15.00 N ATOM 344 CA THR A 452 1.992 -5.997 -8.734 1.00 15.00 C ATOM 345 C THR A 452 1.875 -7.285 -7.896 1.00 15.00 C ATOM 346 O THR A 452 2.802 -8.099 -7.880 1.00 15.00 O ATOM 347 CB THR A 452 3.182 -5.162 -8.221 1.00 15.00 C ATOM 348 OG1 THR A 452 2.988 -3.782 -8.577 1.00 15.00 O ATOM 349 CG2 THR A 452 4.495 -5.653 -8.812 1.00 15.00 C ATOM 0 H THR A 452 0.527 -4.864 -7.757 1.00 15.00 H new ATOM 0 HA THR A 452 2.153 -6.284 -9.773 1.00 15.00 H new ATOM 0 HB THR A 452 3.231 -5.268 -7.137 1.00 15.00 H new ATOM 0 HG1 THR A 452 3.743 -3.250 -8.250 1.00 15.00 H new ATOM 0 HG21 THR A 452 5.315 -5.045 -8.431 1.00 15.00 H new ATOM 0 HG22 THR A 452 4.654 -6.694 -8.530 1.00 15.00 H new ATOM 0 HG23 THR A 452 4.458 -5.573 -9.898 1.00 15.00 H new ATOM 357 N LEU A 453 0.728 -7.477 -7.221 1.00 15.00 N ATOM 358 CA LEU A 453 0.546 -8.593 -6.281 1.00 15.00 C ATOM 359 C LEU A 453 1.623 -8.556 -5.200 1.00 15.00 C ATOM 360 O LEU A 453 2.012 -9.590 -4.654 1.00 15.00 O ATOM 361 CB LEU A 453 0.580 -9.932 -7.029 1.00 15.00 C ATOM 362 CG LEU A 453 -0.528 -10.122 -8.065 1.00 15.00 C ATOM 363 CD1 LEU A 453 -0.377 -11.459 -8.772 1.00 15.00 C ATOM 364 CD2 LEU A 453 -1.896 -10.018 -7.408 1.00 15.00 C ATOM 0 H LEU A 453 -0.088 -6.871 -7.311 1.00 15.00 H new ATOM 0 HA LEU A 453 -0.428 -8.491 -5.802 1.00 15.00 H new ATOM 0 HB2 LEU A 453 1.544 -10.027 -7.529 1.00 15.00 H new ATOM 0 HB3 LEU A 453 0.517 -10.740 -6.300 1.00 15.00 H new ATOM 0 HG LEU A 453 -0.441 -9.330 -8.808 1.00 15.00 H new ATOM 0 HD11 LEU A 453 -1.175 -11.575 -9.505 1.00 15.00 H new ATOM 0 HD12 LEU A 453 0.588 -11.496 -9.277 1.00 15.00 H new ATOM 0 HD13 LEU A 453 -0.436 -12.266 -8.041 1.00 15.00 H new ATOM 0 HD21 LEU A 453 -2.672 -10.156 -8.160 1.00 15.00 H new ATOM 0 HD22 LEU A 453 -1.992 -10.788 -6.643 1.00 15.00 H new ATOM 0 HD23 LEU A 453 -2.006 -9.035 -6.949 1.00 15.00 H new ATOM 376 N GLU A 454 2.040 -7.349 -4.846 1.00 15.00 N ATOM 377 CA GLU A 454 3.203 -7.154 -3.987 1.00 15.00 C ATOM 378 C GLU A 454 2.906 -6.221 -2.825 1.00 15.00 C ATOM 379 O GLU A 454 2.072 -5.325 -2.930 1.00 15.00 O ATOM 380 CB GLU A 454 4.372 -6.587 -4.792 1.00 15.00 C ATOM 381 CG GLU A 454 5.161 -7.635 -5.552 1.00 15.00 C ATOM 382 CD GLU A 454 5.781 -8.669 -4.633 1.00 15.00 C ATOM 383 OE1 GLU A 454 6.493 -8.279 -3.685 1.00 15.00 O1- ATOM 384 OE2 GLU A 454 5.560 -9.875 -4.857 1.00 15.00 O ATOM 0 H GLU A 454 1.588 -6.484 -5.142 1.00 15.00 H new ATOM 0 HA GLU A 454 3.465 -8.132 -3.584 1.00 15.00 H new ATOM 0 HB2 GLU A 454 3.990 -5.851 -5.499 1.00 15.00 H new ATOM 0 HB3 GLU A 454 5.045 -6.060 -4.115 1.00 15.00 H new ATOM 0 HG2 GLU A 454 4.505 -8.134 -6.265 1.00 15.00 H new ATOM 0 HG3 GLU A 454 5.947 -7.147 -6.129 1.00 15.00 H new ATOM 391 N SER A 455 3.596 -6.444 -1.719 1.00 15.00 N ATOM 392 CA SER A 455 3.553 -5.527 -0.596 1.00 15.00 C ATOM 393 C SER A 455 4.787 -4.631 -0.626 1.00 15.00 C ATOM 394 O SER A 455 5.905 -5.096 -0.400 1.00 15.00 O ATOM 395 CB SER A 455 3.491 -6.304 0.717 1.00 15.00 C ATOM 396 OG SER A 455 2.435 -7.251 0.696 1.00 15.00 O ATOM 0 H SER A 455 4.195 -7.257 -1.576 1.00 15.00 H new ATOM 0 HA SER A 455 2.659 -4.907 -0.670 1.00 15.00 H new ATOM 0 HB2 SER A 455 4.439 -6.814 0.887 1.00 15.00 H new ATOM 0 HB3 SER A 455 3.348 -5.612 1.547 1.00 15.00 H new ATOM 0 HG SER A 455 2.415 -7.738 1.546 1.00 15.00 H new ATOM 402 N THR A 456 4.586 -3.362 -0.944 1.00 15.00 N ATOM 403 CA THR A 456 5.685 -2.412 -1.027 1.00 15.00 C ATOM 404 C THR A 456 5.893 -1.712 0.310 1.00 15.00 C ATOM 405 O THR A 456 4.933 -1.337 0.983 1.00 15.00 O ATOM 406 CB THR A 456 5.446 -1.362 -2.142 1.00 15.00 C ATOM 407 OG1 THR A 456 6.451 -0.340 -2.091 1.00 15.00 O ATOM 408 CG2 THR A 456 4.069 -0.725 -2.024 1.00 15.00 C ATOM 0 H THR A 456 3.669 -2.965 -1.149 1.00 15.00 H new ATOM 0 HA THR A 456 6.584 -2.975 -1.278 1.00 15.00 H new ATOM 0 HB THR A 456 5.503 -1.883 -3.098 1.00 15.00 H new ATOM 0 HG1 THR A 456 6.058 0.489 -1.746 1.00 15.00 H new ATOM 0 HG21 THR A 456 3.937 0.006 -2.822 1.00 15.00 H new ATOM 0 HG22 THR A 456 3.303 -1.496 -2.107 1.00 15.00 H new ATOM 0 HG23 THR A 456 3.980 -0.228 -1.058 1.00 15.00 H new ATOM 416 N PHE A 457 7.150 -1.553 0.700 1.00 15.00 N ATOM 417 CA PHE A 457 7.480 -0.875 1.943 1.00 15.00 C ATOM 418 C PHE A 457 7.660 0.619 1.697 1.00 15.00 C ATOM 419 O PHE A 457 7.894 1.392 2.629 1.00 15.00 O ATOM 420 CB PHE A 457 8.750 -1.473 2.556 1.00 15.00 C ATOM 421 CG PHE A 457 8.578 -2.892 3.023 1.00 15.00 C ATOM 422 CD1 PHE A 457 8.698 -3.950 2.134 1.00 15.00 C ATOM 423 CD2 PHE A 457 8.295 -3.169 4.351 1.00 15.00 C ATOM 424 CE1 PHE A 457 8.539 -5.254 2.561 1.00 15.00 C ATOM 425 CE2 PHE A 457 8.136 -4.472 4.782 1.00 15.00 C ATOM 426 CZ PHE A 457 8.257 -5.516 3.887 1.00 15.00 C ATOM 0 H PHE A 457 7.957 -1.885 0.172 1.00 15.00 H new ATOM 0 HA PHE A 457 6.659 -1.015 2.646 1.00 15.00 H new ATOM 0 HB2 PHE A 457 9.552 -1.436 1.819 1.00 15.00 H new ATOM 0 HB3 PHE A 457 9.063 -0.857 3.399 1.00 15.00 H new ATOM 0 HD1 PHE A 457 8.918 -3.752 1.095 1.00 15.00 H new ATOM 0 HD2 PHE A 457 8.198 -2.357 5.057 1.00 15.00 H new ATOM 0 HE1 PHE A 457 8.635 -6.068 1.858 1.00 15.00 H new ATOM 0 HE2 PHE A 457 7.917 -4.674 5.820 1.00 15.00 H new ATOM 0 HZ PHE A 457 8.131 -6.535 4.223 1.00 15.00 H new ATOM 436 N GLU A 458 7.551 1.012 0.436 1.00 15.00 N ATOM 437 CA GLU A 458 7.640 2.411 0.057 1.00 15.00 C ATOM 438 C GLU A 458 6.253 2.920 -0.324 1.00 15.00 C ATOM 439 O GLU A 458 5.490 2.213 -0.987 1.00 15.00 O ATOM 440 CB GLU A 458 8.620 2.591 -1.108 1.00 15.00 C ATOM 441 CG GLU A 458 8.863 4.047 -1.474 1.00 15.00 C ATOM 442 CD GLU A 458 9.282 4.881 -0.280 1.00 15.00 C ATOM 443 OE1 GLU A 458 8.393 5.410 0.424 1.00 15.00 O1- ATOM 444 OE2 GLU A 458 10.498 5.006 -0.028 1.00 15.00 O ATOM 0 H GLU A 458 7.400 0.375 -0.346 1.00 15.00 H new ATOM 0 HA GLU A 458 8.014 2.989 0.902 1.00 15.00 H new ATOM 0 HB2 GLU A 458 9.571 2.126 -0.848 1.00 15.00 H new ATOM 0 HB3 GLU A 458 8.235 2.064 -1.981 1.00 15.00 H new ATOM 0 HG2 GLU A 458 9.635 4.102 -2.241 1.00 15.00 H new ATOM 0 HG3 GLU A 458 7.954 4.467 -1.906 1.00 15.00 H new ATOM 451 N LYS A 459 5.945 4.148 0.078 1.00 15.00 N ATOM 452 CA LYS A 459 4.612 4.707 -0.105 1.00 15.00 C ATOM 453 C LYS A 459 4.360 5.085 -1.566 1.00 15.00 C ATOM 454 O LYS A 459 5.030 5.962 -2.117 1.00 15.00 O ATOM 455 CB LYS A 459 4.413 5.911 0.815 1.00 15.00 C ATOM 456 CG LYS A 459 4.556 5.551 2.285 1.00 15.00 C ATOM 457 CD LYS A 459 4.053 6.657 3.192 1.00 15.00 C ATOM 458 CE LYS A 459 4.187 6.278 4.660 1.00 15.00 C ATOM 459 NZ LYS A 459 3.528 4.979 4.966 1.00 15.00 N1+ ATOM 0 H LYS A 459 6.605 4.778 0.535 1.00 15.00 H new ATOM 0 HA LYS A 459 3.883 3.942 0.162 1.00 15.00 H new ATOM 0 HB2 LYS A 459 5.140 6.682 0.561 1.00 15.00 H new ATOM 0 HB3 LYS A 459 3.424 6.336 0.643 1.00 15.00 H new ATOM 0 HG2 LYS A 459 4.002 4.635 2.489 1.00 15.00 H new ATOM 0 HG3 LYS A 459 5.603 5.347 2.508 1.00 15.00 H new ATOM 0 HD2 LYS A 459 4.614 7.571 2.998 1.00 15.00 H new ATOM 0 HD3 LYS A 459 3.009 6.870 2.964 1.00 15.00 H new ATOM 0 HE2 LYS A 459 5.243 6.219 4.924 1.00 15.00 H new ATOM 0 HE3 LYS A 459 3.747 7.061 5.278 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 3.296 4.938 5.979 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 2.656 4.892 4.407 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 4.172 4.198 4.727 1.00 15.00 H new ATOM 473 N PRO A 460 3.400 4.393 -2.211 1.00 15.00 N ATOM 474 CA PRO A 460 3.053 4.603 -3.628 1.00 15.00 C ATOM 475 C PRO A 460 2.631 6.032 -3.964 1.00 15.00 C ATOM 476 O PRO A 460 2.032 6.735 -3.146 1.00 15.00 O ATOM 477 CB PRO A 460 1.865 3.668 -3.848 1.00 15.00 C ATOM 478 CG PRO A 460 1.983 2.633 -2.792 1.00 15.00 C ATOM 479 CD PRO A 460 2.593 3.315 -1.610 1.00 15.00 C ATOM 0 HA PRO A 460 3.920 4.411 -4.261 1.00 15.00 H new ATOM 0 HB2 PRO A 460 0.920 4.206 -3.768 1.00 15.00 H new ATOM 0 HB3 PRO A 460 1.894 3.221 -4.842 1.00 15.00 H new ATOM 0 HG2 PRO A 460 1.006 2.218 -2.542 1.00 15.00 H new ATOM 0 HG3 PRO A 460 2.605 1.803 -3.127 1.00 15.00 H new ATOM 0 HD2 PRO A 460 1.831 3.711 -0.938 1.00 15.00 H new ATOM 0 HD3 PRO A 460 3.209 2.631 -1.026 1.00 15.00 H new ATOM 487 N GLN A 461 2.900 6.423 -5.204 1.00 15.00 N ATOM 488 CA GLN A 461 2.510 7.733 -5.716 1.00 15.00 C ATOM 489 C GLN A 461 1.035 7.760 -6.110 1.00 15.00 C ATOM 490 O GLN A 461 0.448 8.826 -6.277 1.00 15.00 O ATOM 491 CB GLN A 461 3.360 8.099 -6.936 1.00 15.00 C ATOM 492 CG GLN A 461 3.425 6.984 -7.971 1.00 15.00 C ATOM 493 CD GLN A 461 3.879 7.460 -9.334 1.00 15.00 C ATOM 494 OE1 GLN A 461 5.074 7.518 -9.621 1.00 15.00 O ATOM 495 NE2 GLN A 461 2.921 7.760 -10.195 1.00 15.00 N ATOM 0 H GLN A 461 3.394 5.843 -5.882 1.00 15.00 H new ATOM 0 HA GLN A 461 2.673 8.459 -4.919 1.00 15.00 H new ATOM 0 HB2 GLN A 461 2.951 8.996 -7.401 1.00 15.00 H new ATOM 0 HB3 GLN A 461 4.371 8.343 -6.608 1.00 15.00 H new ATOM 0 HG2 GLN A 461 4.106 6.209 -7.619 1.00 15.00 H new ATOM 0 HG3 GLN A 461 2.441 6.525 -8.063 1.00 15.00 H new ATOM 0 HE21 GLN A 461 1.943 7.697 -9.912 1.00 15.00 H new ATOM 0 HE22 GLN A 461 3.160 8.054 -11.142 1.00 15.00 H new ATOM 504 N GLU A 462 0.443 6.580 -6.270 1.00 15.00 N ATOM 505 CA GLU A 462 -0.934 6.472 -6.747 1.00 15.00 C ATOM 506 C GLU A 462 -1.924 6.695 -5.611 1.00 15.00 C ATOM 507 O GLU A 462 -3.138 6.712 -5.824 1.00 15.00 O ATOM 508 CB GLU A 462 -1.179 5.095 -7.367 1.00 15.00 C ATOM 509 CG GLU A 462 -0.126 4.674 -8.374 1.00 15.00 C ATOM 510 CD GLU A 462 -0.169 5.486 -9.655 1.00 15.00 C ATOM 511 OE1 GLU A 462 0.244 6.664 -9.640 1.00 15.00 O ATOM 512 OE2 GLU A 462 -0.618 4.942 -10.684 1.00 15.00 O1- ATOM 0 H GLU A 462 0.894 5.686 -6.077 1.00 15.00 H new ATOM 0 HA GLU A 462 -1.084 7.243 -7.503 1.00 15.00 H new ATOM 0 HB2 GLU A 462 -1.222 4.352 -6.571 1.00 15.00 H new ATOM 0 HB3 GLU A 462 -2.154 5.096 -7.855 1.00 15.00 H new ATOM 0 HG2 GLU A 462 0.861 4.772 -7.921 1.00 15.00 H new ATOM 0 HG3 GLU A 462 -0.263 3.620 -8.614 1.00 15.00 H new