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 449 ASN : amide:sc= -2.37! C(o=-2.4!,f=-13!) USER MOD Set 1.2: A 452 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 447 TYR OH : rot 180:sc= 0.912 USER MOD Set 2.2: A 459 LYS NZ :NH3+ -112:sc= 1.35 (180deg=0) USER MOD Set 3.1: A 440 THR OG1 : rot 139:sc= 0.91 USER MOD Set 3.2: A 446 TYR OH : rot -133:sc= -0.934 USER MOD Single : A 433 SER OG : rot 38:sc= 0.129 USER MOD Single : A 436 THR OG1 : rot 180:sc= 0 USER MOD Single : A 439 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0703) USER MOD Single : A 444 LYS NZ :NH3+ -172:sc= 1.17 (180deg=1.11) USER MOD Single : A 445 THR OG1 : rot 180:sc= 0 USER MOD Single : A 448 TYR OH : rot 180:sc= 0 USER MOD Single : A 450 ASN : amide:sc= -0.0414 X(o=-0.041,f=-0.025) USER MOD Single : A 455 SER OG : rot 44:sc= 0.14 USER MOD Single : A 456 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 433 -11.299 3.002 4.784 1.00 15.00 N ATOM 2 CA SER A 433 -10.599 2.074 3.871 1.00 15.00 C ATOM 3 C SER A 433 -9.824 2.851 2.805 1.00 15.00 C ATOM 4 O SER A 433 -9.650 2.382 1.675 1.00 15.00 O ATOM 5 CB SER A 433 -11.621 1.140 3.224 1.00 15.00 C ATOM 6 OG SER A 433 -12.369 0.445 4.213 1.00 15.00 O ATOM 0 HA SER A 433 -9.881 1.482 4.438 1.00 15.00 H new ATOM 0 HB2 SER A 433 -12.295 1.715 2.590 1.00 15.00 H new ATOM 0 HB3 SER A 433 -11.110 0.425 2.580 1.00 15.00 H new ATOM 0 HG SER A 433 -12.554 1.045 4.965 1.00 15.00 H new ATOM 12 N GLU A 434 -9.321 4.022 3.188 1.00 15.00 N ATOM 13 CA GLU A 434 -8.565 4.876 2.278 1.00 15.00 C ATOM 14 C GLU A 434 -7.211 4.247 1.961 1.00 15.00 C ATOM 15 O GLU A 434 -6.607 4.529 0.928 1.00 15.00 O ATOM 16 CB GLU A 434 -8.347 6.277 2.876 1.00 15.00 C ATOM 17 CG GLU A 434 -9.623 7.008 3.277 1.00 15.00 C ATOM 18 CD GLU A 434 -10.272 6.437 4.529 1.00 15.00 C ATOM 19 OE1 GLU A 434 -9.791 6.724 5.640 1.00 15.00 O1- ATOM 20 OE2 GLU A 434 -11.259 5.680 4.400 1.00 15.00 O ATOM 0 H GLU A 434 -9.425 4.402 4.129 1.00 15.00 H new ATOM 0 HA GLU A 434 -9.147 4.975 1.362 1.00 15.00 H new ATOM 0 HB2 GLU A 434 -7.706 6.186 3.753 1.00 15.00 H new ATOM 0 HB3 GLU A 434 -7.809 6.887 2.150 1.00 15.00 H new ATOM 0 HG2 GLU A 434 -9.394 8.061 3.442 1.00 15.00 H new ATOM 0 HG3 GLU A 434 -10.335 6.962 2.453 1.00 15.00 H new ATOM 27 N TRP A 435 -6.736 3.409 2.873 1.00 15.00 N ATOM 28 CA TRP A 435 -5.455 2.744 2.707 1.00 15.00 C ATOM 29 C TRP A 435 -5.654 1.324 2.197 1.00 15.00 C ATOM 30 O TRP A 435 -6.378 0.530 2.801 1.00 15.00 O ATOM 31 CB TRP A 435 -4.692 2.736 4.034 1.00 15.00 C ATOM 32 CG TRP A 435 -4.395 4.118 4.531 1.00 15.00 C ATOM 33 CD1 TRP A 435 -4.767 4.671 5.723 1.00 15.00 C ATOM 34 CD2 TRP A 435 -3.684 5.136 3.825 1.00 15.00 C ATOM 35 NE1 TRP A 435 -4.317 5.969 5.797 1.00 15.00 N ATOM 36 CE2 TRP A 435 -3.652 6.276 4.646 1.00 15.00 C ATOM 37 CE3 TRP A 435 -3.064 5.189 2.579 1.00 15.00 C ATOM 38 CZ2 TRP A 435 -3.029 7.457 4.258 1.00 15.00 C ATOM 39 CZ3 TRP A 435 -2.451 6.358 2.194 1.00 15.00 C ATOM 40 CH2 TRP A 435 -2.434 7.480 3.029 1.00 15.00 C ATOM 0 H TRP A 435 -7.223 3.174 3.738 1.00 15.00 H new ATOM 0 HA TRP A 435 -4.868 3.292 1.970 1.00 15.00 H new ATOM 0 HB2 TRP A 435 -5.277 2.201 4.783 1.00 15.00 H new ATOM 0 HB3 TRP A 435 -3.757 2.189 3.909 1.00 15.00 H new ATOM 0 HD1 TRP A 435 -5.330 4.165 6.493 1.00 15.00 H new ATOM 0 HE1 TRP A 435 -4.458 6.600 6.586 1.00 15.00 H new ATOM 0 HE3 TRP A 435 -3.065 4.328 1.927 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 -3.016 8.323 4.904 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 -1.973 6.411 1.227 1.00 15.00 H new ATOM 0 HH2 TRP A 435 -1.941 8.381 2.696 1.00 15.00 H new ATOM 51 N THR A 436 -5.034 1.015 1.069 1.00 15.00 N ATOM 52 CA THR A 436 -5.120 -0.315 0.496 1.00 15.00 C ATOM 53 C THR A 436 -3.935 -1.169 0.924 1.00 15.00 C ATOM 54 O THR A 436 -2.799 -0.895 0.556 1.00 15.00 O ATOM 55 CB THR A 436 -5.173 -0.257 -1.045 1.00 15.00 C ATOM 56 OG1 THR A 436 -6.320 0.502 -1.467 1.00 15.00 O ATOM 57 CG2 THR A 436 -5.225 -1.663 -1.645 1.00 15.00 C ATOM 0 H THR A 436 -4.465 1.670 0.533 1.00 15.00 H new ATOM 0 HA THR A 436 -6.041 -0.766 0.866 1.00 15.00 H new ATOM 0 HB THR A 436 -4.266 0.231 -1.401 1.00 15.00 H new ATOM 0 HG1 THR A 436 -6.347 0.537 -2.446 1.00 15.00 H new ATOM 0 HG21 THR A 436 -5.262 -1.594 -2.732 1.00 15.00 H new ATOM 0 HG22 THR A 436 -4.336 -2.219 -1.347 1.00 15.00 H new ATOM 0 HG23 THR A 436 -6.114 -2.180 -1.284 1.00 15.00 H new ATOM 65 N GLU A 437 -4.202 -2.198 1.709 1.00 15.00 N ATOM 66 CA GLU A 437 -3.181 -3.174 2.045 1.00 15.00 C ATOM 67 C GLU A 437 -3.210 -4.284 1.003 1.00 15.00 C ATOM 68 O GLU A 437 -4.131 -5.101 0.974 1.00 15.00 O ATOM 69 CB GLU A 437 -3.413 -3.741 3.454 1.00 15.00 C ATOM 70 CG GLU A 437 -4.859 -4.140 3.726 1.00 15.00 C ATOM 71 CD GLU A 437 -5.038 -4.851 5.048 1.00 15.00 C ATOM 72 OE1 GLU A 437 -4.913 -4.197 6.102 1.00 15.00 O ATOM 73 OE2 GLU A 437 -5.326 -6.067 5.037 1.00 15.00 O1- ATOM 0 H GLU A 437 -5.116 -2.379 2.125 1.00 15.00 H new ATOM 0 HA GLU A 437 -2.201 -2.696 2.043 1.00 15.00 H new ATOM 0 HB2 GLU A 437 -2.773 -4.612 3.595 1.00 15.00 H new ATOM 0 HB3 GLU A 437 -3.106 -2.998 4.190 1.00 15.00 H new ATOM 0 HG2 GLU A 437 -5.485 -3.248 3.712 1.00 15.00 H new ATOM 0 HG3 GLU A 437 -5.209 -4.787 2.922 1.00 15.00 H new ATOM 80 N ARG A 438 -2.229 -4.298 0.114 1.00 15.00 N ATOM 81 CA ARG A 438 -2.301 -5.189 -1.019 1.00 15.00 C ATOM 82 C ARG A 438 -1.536 -6.456 -0.729 1.00 15.00 C ATOM 83 O ARG A 438 -0.314 -6.440 -0.611 1.00 15.00 O ATOM 84 CB ARG A 438 -1.769 -4.536 -2.296 1.00 15.00 C ATOM 85 CG ARG A 438 -2.585 -4.923 -3.520 1.00 15.00 C ATOM 86 CD ARG A 438 -2.035 -4.314 -4.795 1.00 15.00 C ATOM 87 NE ARG A 438 -2.797 -4.733 -5.970 1.00 15.00 N ATOM 88 CZ ARG A 438 -2.343 -4.658 -7.220 1.00 15.00 C ATOM 89 NH1 ARG A 438 -1.098 -4.263 -7.460 1.00 15.00 N1+ ATOM 90 NH2 ARG A 438 -3.122 -5.011 -8.232 1.00 15.00 N ATOM 0 H ARG A 438 -1.394 -3.714 0.157 1.00 15.00 H new ATOM 0 HA ARG A 438 -3.352 -5.426 -1.185 1.00 15.00 H new ATOM 0 HB2 ARG A 438 -1.781 -3.452 -2.181 1.00 15.00 H new ATOM 0 HB3 ARG A 438 -0.730 -4.829 -2.446 1.00 15.00 H new ATOM 0 HG2 ARG A 438 -2.600 -6.009 -3.616 1.00 15.00 H new ATOM 0 HG3 ARG A 438 -3.617 -4.601 -3.382 1.00 15.00 H new ATOM 0 HD2 ARG A 438 -2.056 -3.227 -4.717 1.00 15.00 H new ATOM 0 HD3 ARG A 438 -0.991 -4.605 -4.916 1.00 15.00 H new ATOM 0 HE ARG A 438 -3.735 -5.106 -5.824 1.00 15.00 H new ATOM 0 HH11 ARG A 438 -0.483 -4.015 -6.685 1.00 15.00 H new ATOM 0 HH12 ARG A 438 -0.756 -4.208 -8.420 1.00 15.00 H new ATOM 0 HH21 ARG A 438 -4.071 -5.341 -8.054 1.00 15.00 H new ATOM 0 HH22 ARG A 438 -2.773 -4.953 -9.189 1.00 15.00 H new ATOM 104 N LYS A 439 -2.264 -7.547 -0.604 1.00 15.00 N ATOM 105 CA LYS A 439 -1.653 -8.823 -0.316 1.00 15.00 C ATOM 106 C LYS A 439 -1.297 -9.527 -1.615 1.00 15.00 C ATOM 107 O LYS A 439 -2.146 -10.105 -2.293 1.00 15.00 O ATOM 108 CB LYS A 439 -2.550 -9.704 0.570 1.00 15.00 C ATOM 109 CG LYS A 439 -4.010 -9.815 0.131 1.00 15.00 C ATOM 110 CD LYS A 439 -4.830 -8.589 0.519 1.00 15.00 C ATOM 111 CE LYS A 439 -4.768 -8.314 2.014 1.00 15.00 C ATOM 112 NZ LYS A 439 -5.250 -9.463 2.822 1.00 15.00 N1+ ATOM 0 H LYS A 439 -3.279 -7.573 -0.698 1.00 15.00 H new ATOM 0 HA LYS A 439 -0.739 -8.643 0.250 1.00 15.00 H new ATOM 0 HB2 LYS A 439 -2.123 -10.706 0.605 1.00 15.00 H new ATOM 0 HB3 LYS A 439 -2.524 -9.311 1.586 1.00 15.00 H new ATOM 0 HG2 LYS A 439 -4.052 -9.949 -0.950 1.00 15.00 H new ATOM 0 HG3 LYS A 439 -4.455 -10.703 0.580 1.00 15.00 H new ATOM 0 HD2 LYS A 439 -4.462 -7.719 -0.026 1.00 15.00 H new ATOM 0 HD3 LYS A 439 -5.868 -8.737 0.220 1.00 15.00 H new ATOM 0 HE2 LYS A 439 -3.741 -8.081 2.295 1.00 15.00 H new ATOM 0 HE3 LYS A 439 -5.369 -7.434 2.244 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 -5.300 -9.186 3.823 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 -6.195 -9.747 2.493 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 -4.593 -10.262 2.716 1.00 15.00 H new ATOM 126 N THR A 440 -0.039 -9.393 -1.987 1.00 15.00 N ATOM 127 CA THR A 440 0.476 -10.003 -3.194 1.00 15.00 C ATOM 128 C THR A 440 1.007 -11.400 -2.884 1.00 15.00 C ATOM 129 O THR A 440 1.733 -11.591 -1.908 1.00 15.00 O ATOM 130 CB THR A 440 1.585 -9.126 -3.809 1.00 15.00 C ATOM 131 OG1 THR A 440 1.098 -7.787 -3.970 1.00 15.00 O ATOM 132 CG2 THR A 440 2.038 -9.662 -5.160 1.00 15.00 C ATOM 0 H THR A 440 0.653 -8.859 -1.461 1.00 15.00 H new ATOM 0 HA THR A 440 -0.333 -10.088 -3.920 1.00 15.00 H new ATOM 0 HB THR A 440 2.441 -9.141 -3.134 1.00 15.00 H new ATOM 0 HG1 THR A 440 1.798 -7.151 -3.713 1.00 15.00 H new ATOM 0 HG21 THR A 440 2.820 -9.019 -5.563 1.00 15.00 H new ATOM 0 HG22 THR A 440 2.427 -10.673 -5.039 1.00 15.00 H new ATOM 0 HG23 THR A 440 1.192 -9.679 -5.847 1.00 15.00 H new ATOM 140 N ALA A 441 0.654 -12.364 -3.735 1.00 15.00 N ATOM 141 CA ALA A 441 1.003 -13.772 -3.521 1.00 15.00 C ATOM 142 C ALA A 441 2.511 -14.011 -3.613 1.00 15.00 C ATOM 143 O ALA A 441 2.982 -15.139 -3.489 1.00 15.00 O ATOM 144 CB ALA A 441 0.267 -14.643 -4.526 1.00 15.00 C ATOM 0 H ALA A 441 0.121 -12.194 -4.588 1.00 15.00 H new ATOM 0 HA ALA A 441 0.696 -14.041 -2.510 1.00 15.00 H new ATOM 0 HB1 ALA A 441 0.530 -15.688 -4.363 1.00 15.00 H new ATOM 0 HB2 ALA A 441 -0.808 -14.515 -4.400 1.00 15.00 H new ATOM 0 HB3 ALA A 441 0.551 -14.351 -5.537 1.00 15.00 H new ATOM 150 N ASP A 442 3.253 -12.938 -3.838 1.00 15.00 N ATOM 151 CA ASP A 442 4.708 -12.984 -3.846 1.00 15.00 C ATOM 152 C ASP A 442 5.246 -12.958 -2.412 1.00 15.00 C ATOM 153 O ASP A 442 6.440 -13.140 -2.166 1.00 15.00 O ATOM 154 CB ASP A 442 5.243 -11.804 -4.664 1.00 15.00 C ATOM 155 CG ASP A 442 6.750 -11.661 -4.605 1.00 15.00 C ATOM 156 OD1 ASP A 442 7.460 -12.597 -5.027 1.00 15.00 O1- ATOM 157 OD2 ASP A 442 7.220 -10.602 -4.140 1.00 15.00 O ATOM 0 H ASP A 442 2.865 -12.012 -4.020 1.00 15.00 H new ATOM 0 HA ASP A 442 5.047 -13.911 -4.308 1.00 15.00 H new ATOM 0 HB2 ASP A 442 4.938 -11.925 -5.703 1.00 15.00 H new ATOM 0 HB3 ASP A 442 4.784 -10.884 -4.302 1.00 15.00 H new ATOM 162 N GLY A 443 4.343 -12.748 -1.463 1.00 15.00 N ATOM 163 CA GLY A 443 4.723 -12.722 -0.067 1.00 15.00 C ATOM 164 C GLY A 443 5.101 -11.335 0.401 1.00 15.00 C ATOM 165 O GLY A 443 6.050 -11.170 1.169 1.00 15.00 O ATOM 0 H GLY A 443 3.350 -12.595 -1.638 1.00 15.00 H new ATOM 0 HA2 GLY A 443 3.897 -13.094 0.539 1.00 15.00 H new ATOM 0 HA3 GLY A 443 5.564 -13.398 0.091 1.00 15.00 H new ATOM 169 N LYS A 444 4.371 -10.332 -0.069 1.00 15.00 N ATOM 170 CA LYS A 444 4.596 -8.961 0.367 1.00 15.00 C ATOM 171 C LYS A 444 3.305 -8.150 0.328 1.00 15.00 C ATOM 172 O LYS A 444 2.584 -8.139 -0.677 1.00 15.00 O ATOM 173 CB LYS A 444 5.683 -8.270 -0.468 1.00 15.00 C ATOM 174 CG LYS A 444 5.426 -8.259 -1.966 1.00 15.00 C ATOM 175 CD LYS A 444 6.292 -7.212 -2.650 1.00 15.00 C ATOM 176 CE LYS A 444 6.074 -7.181 -4.153 1.00 15.00 C ATOM 177 NZ LYS A 444 7.000 -8.094 -4.872 1.00 15.00 N1+ ATOM 0 H LYS A 444 3.620 -10.442 -0.750 1.00 15.00 H new ATOM 0 HA LYS A 444 4.944 -9.009 1.399 1.00 15.00 H new ATOM 0 HB2 LYS A 444 5.786 -7.241 -0.124 1.00 15.00 H new ATOM 0 HB3 LYS A 444 6.635 -8.766 -0.281 1.00 15.00 H new ATOM 0 HG2 LYS A 444 5.638 -9.243 -2.384 1.00 15.00 H new ATOM 0 HG3 LYS A 444 4.374 -8.050 -2.158 1.00 15.00 H new ATOM 0 HD2 LYS A 444 6.070 -6.230 -2.232 1.00 15.00 H new ATOM 0 HD3 LYS A 444 7.342 -7.418 -2.441 1.00 15.00 H new ATOM 0 HE2 LYS A 444 5.044 -7.461 -4.375 1.00 15.00 H new ATOM 0 HE3 LYS A 444 6.213 -6.163 -4.518 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 6.911 -7.942 -5.897 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 7.978 -7.899 -4.577 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 6.760 -9.080 -4.646 1.00 15.00 H new ATOM 191 N THR A 445 3.026 -7.476 1.430 1.00 15.00 N ATOM 192 CA THR A 445 1.876 -6.591 1.533 1.00 15.00 C ATOM 193 C THR A 445 2.351 -5.145 1.438 1.00 15.00 C ATOM 194 O THR A 445 3.435 -4.825 1.925 1.00 15.00 O ATOM 195 CB THR A 445 1.142 -6.794 2.874 1.00 15.00 C ATOM 196 OG1 THR A 445 1.083 -8.192 3.191 1.00 15.00 O ATOM 197 CG2 THR A 445 -0.268 -6.224 2.819 1.00 15.00 C ATOM 0 H THR A 445 3.589 -7.526 2.279 1.00 15.00 H new ATOM 0 HA THR A 445 1.186 -6.821 0.721 1.00 15.00 H new ATOM 0 HB THR A 445 1.698 -6.265 3.648 1.00 15.00 H new ATOM 0 HG1 THR A 445 0.617 -8.315 4.045 1.00 15.00 H new ATOM 0 HG21 THR A 445 -0.762 -6.381 3.778 1.00 15.00 H new ATOM 0 HG22 THR A 445 -0.221 -5.156 2.606 1.00 15.00 H new ATOM 0 HG23 THR A 445 -0.833 -6.726 2.033 1.00 15.00 H new ATOM 205 N TYR A 446 1.566 -4.269 0.819 1.00 15.00 N ATOM 206 CA TYR A 446 1.984 -2.881 0.680 1.00 15.00 C ATOM 207 C TYR A 446 0.792 -1.952 0.660 1.00 15.00 C ATOM 208 O TYR A 446 -0.270 -2.305 0.150 1.00 15.00 O ATOM 209 CB TYR A 446 2.849 -2.678 -0.571 1.00 15.00 C ATOM 210 CG TYR A 446 2.336 -3.319 -1.846 1.00 15.00 C ATOM 211 CD1 TYR A 446 1.296 -2.759 -2.580 1.00 15.00 C ATOM 212 CD2 TYR A 446 2.942 -4.466 -2.344 1.00 15.00 C ATOM 213 CE1 TYR A 446 0.879 -3.327 -3.767 1.00 15.00 C ATOM 214 CE2 TYR A 446 2.524 -5.045 -3.524 1.00 15.00 C ATOM 215 CZ TYR A 446 1.494 -4.471 -4.234 1.00 15.00 C ATOM 216 OH TYR A 446 1.079 -5.041 -5.418 1.00 15.00 O ATOM 0 H TYR A 446 0.656 -4.490 0.414 1.00 15.00 H new ATOM 0 HA TYR A 446 2.592 -2.636 1.551 1.00 15.00 H new ATOM 0 HB2 TYR A 446 2.956 -1.607 -0.744 1.00 15.00 H new ATOM 0 HB3 TYR A 446 3.846 -3.069 -0.367 1.00 15.00 H new ATOM 0 HD1 TYR A 446 0.808 -1.867 -2.216 1.00 15.00 H new ATOM 0 HD2 TYR A 446 3.758 -4.914 -1.795 1.00 15.00 H new ATOM 0 HE1 TYR A 446 0.074 -2.877 -4.329 1.00 15.00 H new ATOM 0 HE2 TYR A 446 3.002 -5.943 -3.888 1.00 15.00 H new ATOM 0 HH TYR A 446 0.961 -6.006 -5.293 1.00 15.00 H new ATOM 226 N TYR A 447 0.984 -0.760 1.197 1.00 15.00 N ATOM 227 CA TYR A 447 -0.085 0.212 1.289 1.00 15.00 C ATOM 228 C TYR A 447 -0.105 1.079 0.045 1.00 15.00 C ATOM 229 O TYR A 447 0.787 1.885 -0.178 1.00 15.00 O ATOM 230 CB TYR A 447 0.077 1.088 2.535 1.00 15.00 C ATOM 231 CG TYR A 447 0.317 0.301 3.804 1.00 15.00 C ATOM 232 CD1 TYR A 447 -0.616 -0.623 4.260 1.00 15.00 C ATOM 233 CD2 TYR A 447 1.478 0.484 4.542 1.00 15.00 C ATOM 234 CE1 TYR A 447 -0.397 -1.343 5.419 1.00 15.00 C ATOM 235 CE2 TYR A 447 1.704 -0.234 5.701 1.00 15.00 C ATOM 236 CZ TYR A 447 0.763 -1.146 6.135 1.00 15.00 C ATOM 237 OH TYR A 447 0.985 -1.858 7.292 1.00 15.00 O ATOM 0 H TYR A 447 1.876 -0.443 1.577 1.00 15.00 H new ATOM 0 HA TYR A 447 -1.030 -0.325 1.369 1.00 15.00 H new ATOM 0 HB2 TYR A 447 0.910 1.774 2.380 1.00 15.00 H new ATOM 0 HB3 TYR A 447 -0.819 1.697 2.659 1.00 15.00 H new ATOM 0 HD1 TYR A 447 -1.526 -0.781 3.700 1.00 15.00 H new ATOM 0 HD2 TYR A 447 2.215 1.198 4.206 1.00 15.00 H new ATOM 0 HE1 TYR A 447 -1.132 -2.057 5.762 1.00 15.00 H new ATOM 0 HE2 TYR A 447 2.613 -0.082 6.265 1.00 15.00 H new ATOM 0 HH TYR A 447 1.850 -1.601 7.674 1.00 15.00 H new ATOM 247 N TYR A 448 -1.113 0.895 -0.772 1.00 15.00 N ATOM 248 CA TYR A 448 -1.270 1.693 -1.966 1.00 15.00 C ATOM 249 C TYR A 448 -2.085 2.931 -1.628 1.00 15.00 C ATOM 250 O TYR A 448 -3.220 2.835 -1.158 1.00 15.00 O ATOM 251 CB TYR A 448 -1.962 0.871 -3.057 1.00 15.00 C ATOM 252 CG TYR A 448 -1.825 1.450 -4.446 1.00 15.00 C ATOM 253 CD1 TYR A 448 -2.704 2.415 -4.915 1.00 15.00 C ATOM 254 CD2 TYR A 448 -0.813 1.017 -5.292 1.00 15.00 C ATOM 255 CE1 TYR A 448 -2.578 2.938 -6.188 1.00 15.00 C ATOM 256 CE2 TYR A 448 -0.679 1.533 -6.565 1.00 15.00 C ATOM 257 CZ TYR A 448 -1.565 2.491 -7.011 1.00 15.00 C ATOM 258 OH TYR A 448 -1.435 3.006 -8.283 1.00 15.00 O ATOM 0 H TYR A 448 -1.842 0.195 -0.632 1.00 15.00 H new ATOM 0 HA TYR A 448 -0.293 1.998 -2.340 1.00 15.00 H new ATOM 0 HB2 TYR A 448 -1.550 -0.138 -3.053 1.00 15.00 H new ATOM 0 HB3 TYR A 448 -3.021 0.783 -2.814 1.00 15.00 H new ATOM 0 HD1 TYR A 448 -3.501 2.764 -4.274 1.00 15.00 H new ATOM 0 HD2 TYR A 448 -0.119 0.264 -4.948 1.00 15.00 H new ATOM 0 HE1 TYR A 448 -3.268 3.692 -6.536 1.00 15.00 H new ATOM 0 HE2 TYR A 448 0.116 1.188 -7.209 1.00 15.00 H new ATOM 0 HH TYR A 448 -0.671 2.585 -8.730 1.00 15.00 H new ATOM 268 N ASN A 449 -1.492 4.090 -1.861 1.00 15.00 N ATOM 269 CA ASN A 449 -2.098 5.356 -1.490 1.00 15.00 C ATOM 270 C ASN A 449 -2.953 5.875 -2.633 1.00 15.00 C ATOM 271 O ASN A 449 -2.441 6.253 -3.687 1.00 15.00 O ATOM 272 CB ASN A 449 -1.005 6.374 -1.137 1.00 15.00 C ATOM 273 CG ASN A 449 -1.547 7.641 -0.498 1.00 15.00 C ATOM 274 OD1 ASN A 449 -2.658 8.077 -0.791 1.00 15.00 O ATOM 275 ND2 ASN A 449 -0.761 8.238 0.389 1.00 15.00 N ATOM 0 H ASN A 449 -0.581 4.179 -2.311 1.00 15.00 H new ATOM 0 HA ASN A 449 -2.734 5.207 -0.617 1.00 15.00 H new ATOM 0 HB2 ASN A 449 -0.291 5.909 -0.457 1.00 15.00 H new ATOM 0 HB3 ASN A 449 -0.458 6.637 -2.042 1.00 15.00 H new ATOM 0 HD21 ASN A 449 -1.073 9.090 0.855 1.00 15.00 H new ATOM 0 HD22 ASN A 449 0.155 7.845 0.605 1.00 15.00 H new ATOM 282 N ASN A 450 -4.258 5.880 -2.415 1.00 15.00 N ATOM 283 CA ASN A 450 -5.215 6.293 -3.435 1.00 15.00 C ATOM 284 C ASN A 450 -5.310 7.813 -3.517 1.00 15.00 C ATOM 285 O ASN A 450 -5.770 8.366 -4.516 1.00 15.00 O ATOM 286 CB ASN A 450 -6.592 5.683 -3.129 1.00 15.00 C ATOM 287 CG ASN A 450 -7.681 6.122 -4.093 1.00 15.00 C ATOM 288 OD1 ASN A 450 -7.874 5.520 -5.147 1.00 15.00 O ATOM 289 ND2 ASN A 450 -8.418 7.159 -3.724 1.00 15.00 N ATOM 0 H ASN A 450 -4.685 5.600 -1.532 1.00 15.00 H new ATOM 0 HA ASN A 450 -4.869 5.930 -4.403 1.00 15.00 H new ATOM 0 HB2 ASN A 450 -6.512 4.596 -3.155 1.00 15.00 H new ATOM 0 HB3 ASN A 450 -6.884 5.957 -2.115 1.00 15.00 H new ATOM 0 HD21 ASN A 450 -9.177 7.484 -4.323 1.00 15.00 H new ATOM 0 HD22 ASN A 450 -8.226 7.632 -2.841 1.00 15.00 H new ATOM 296 N ARG A 451 -4.863 8.491 -2.468 1.00 15.00 N ATOM 297 CA ARG A 451 -4.991 9.940 -2.397 1.00 15.00 C ATOM 298 C ARG A 451 -3.784 10.633 -3.022 1.00 15.00 C ATOM 299 O ARG A 451 -3.880 11.773 -3.477 1.00 15.00 O ATOM 300 CB ARG A 451 -5.177 10.390 -0.944 1.00 15.00 C ATOM 301 CG ARG A 451 -5.449 11.884 -0.774 1.00 15.00 C ATOM 302 CD ARG A 451 -6.735 12.318 -1.470 1.00 15.00 C ATOM 303 NE ARG A 451 -6.574 12.469 -2.920 1.00 15.00 N ATOM 304 CZ ARG A 451 -7.590 12.523 -3.783 1.00 15.00 C ATOM 305 NH1 ARG A 451 -8.840 12.357 -3.362 1.00 15.00 N1+ ATOM 306 NH2 ARG A 451 -7.349 12.727 -5.070 1.00 15.00 N ATOM 0 H ARG A 451 -4.411 8.064 -1.659 1.00 15.00 H new ATOM 0 HA ARG A 451 -5.874 10.228 -2.968 1.00 15.00 H new ATOM 0 HB2 ARG A 451 -6.004 9.831 -0.507 1.00 15.00 H new ATOM 0 HB3 ARG A 451 -4.282 10.130 -0.379 1.00 15.00 H new ATOM 0 HG2 ARG A 451 -5.515 12.121 0.288 1.00 15.00 H new ATOM 0 HG3 ARG A 451 -4.610 12.452 -1.176 1.00 15.00 H new ATOM 0 HD2 ARG A 451 -7.516 11.584 -1.270 1.00 15.00 H new ATOM 0 HD3 ARG A 451 -7.071 13.264 -1.046 1.00 15.00 H new ATOM 0 HE ARG A 451 -5.627 12.537 -3.292 1.00 15.00 H new ATOM 0 HH11 ARG A 451 -9.027 12.187 -2.374 1.00 15.00 H new ATOM 0 HH12 ARG A 451 -9.612 12.400 -4.027 1.00 15.00 H new ATOM 0 HH21 ARG A 451 -6.390 12.842 -5.397 1.00 15.00 H new ATOM 0 HH22 ARG A 451 -8.123 12.769 -5.733 1.00 15.00 H new ATOM 320 N THR A 452 -2.649 9.951 -3.033 1.00 15.00 N ATOM 321 CA THR A 452 -1.433 10.528 -3.586 1.00 15.00 C ATOM 322 C THR A 452 -0.912 9.707 -4.775 1.00 15.00 C ATOM 323 O THR A 452 0.075 10.081 -5.409 1.00 15.00 O ATOM 324 CB THR A 452 -0.337 10.633 -2.505 1.00 15.00 C ATOM 325 OG1 THR A 452 -0.928 10.993 -1.249 1.00 15.00 O ATOM 326 CG2 THR A 452 0.701 11.680 -2.882 1.00 15.00 C ATOM 0 H THR A 452 -2.544 9.004 -2.668 1.00 15.00 H new ATOM 0 HA THR A 452 -1.681 11.528 -3.941 1.00 15.00 H new ATOM 0 HB THR A 452 0.153 9.663 -2.424 1.00 15.00 H new ATOM 0 HG1 THR A 452 -0.229 11.057 -0.565 1.00 15.00 H new ATOM 0 HG21 THR A 452 1.462 11.734 -2.104 1.00 15.00 H new ATOM 0 HG22 THR A 452 1.168 11.405 -3.828 1.00 15.00 H new ATOM 0 HG23 THR A 452 0.217 12.651 -2.985 1.00 15.00 H new ATOM 334 N ALA A 453 -1.591 8.594 -5.071 1.00 15.00 N ATOM 335 CA ALA A 453 -1.219 7.717 -6.190 1.00 15.00 C ATOM 336 C ALA A 453 0.218 7.210 -6.047 1.00 15.00 C ATOM 337 O ALA A 453 0.985 7.193 -7.009 1.00 15.00 O ATOM 338 CB ALA A 453 -1.403 8.444 -7.518 1.00 15.00 C ATOM 0 H ALA A 453 -2.407 8.276 -4.548 1.00 15.00 H new ATOM 0 HA ALA A 453 -1.879 6.850 -6.171 1.00 15.00 H new ATOM 0 HB1 ALA A 453 -1.123 7.782 -8.337 1.00 15.00 H new ATOM 0 HB2 ALA A 453 -2.446 8.739 -7.630 1.00 15.00 H new ATOM 0 HB3 ALA A 453 -0.771 9.332 -7.537 1.00 15.00 H new ATOM 344 N GLU A 454 0.565 6.775 -4.843 1.00 15.00 N ATOM 345 CA GLU A 454 1.919 6.322 -4.548 1.00 15.00 C ATOM 346 C GLU A 454 1.892 4.997 -3.798 1.00 15.00 C ATOM 347 O GLU A 454 0.955 4.715 -3.055 1.00 15.00 O ATOM 348 CB GLU A 454 2.655 7.372 -3.712 1.00 15.00 C ATOM 349 CG GLU A 454 1.934 7.744 -2.425 1.00 15.00 C ATOM 350 CD GLU A 454 2.785 8.580 -1.496 1.00 15.00 C ATOM 351 OE1 GLU A 454 3.114 9.726 -1.853 1.00 15.00 O1- ATOM 352 OE2 GLU A 454 3.137 8.088 -0.406 1.00 15.00 O ATOM 0 H GLU A 454 -0.076 6.726 -4.051 1.00 15.00 H new ATOM 0 HA GLU A 454 2.445 6.179 -5.492 1.00 15.00 H new ATOM 0 HB2 GLU A 454 3.648 6.997 -3.466 1.00 15.00 H new ATOM 0 HB3 GLU A 454 2.793 8.271 -4.313 1.00 15.00 H new ATOM 0 HG2 GLU A 454 1.024 8.293 -2.669 1.00 15.00 H new ATOM 0 HG3 GLU A 454 1.628 6.834 -1.909 1.00 15.00 H new ATOM 359 N SER A 455 2.921 4.187 -3.987 1.00 15.00 N ATOM 360 CA SER A 455 3.034 2.934 -3.262 1.00 15.00 C ATOM 361 C SER A 455 3.868 3.125 -1.997 1.00 15.00 C ATOM 362 O SER A 455 5.079 3.328 -2.063 1.00 15.00 O ATOM 363 CB SER A 455 3.641 1.852 -4.159 1.00 15.00 C ATOM 364 OG SER A 455 4.810 2.325 -4.817 1.00 15.00 O ATOM 0 H SER A 455 3.687 4.374 -4.634 1.00 15.00 H new ATOM 0 HA SER A 455 2.036 2.610 -2.966 1.00 15.00 H new ATOM 0 HB2 SER A 455 3.887 0.975 -3.560 1.00 15.00 H new ATOM 0 HB3 SER A 455 2.906 1.536 -4.900 1.00 15.00 H new ATOM 0 HG SER A 455 5.364 2.824 -4.181 1.00 15.00 H new ATOM 370 N THR A 456 3.205 3.089 -0.855 1.00 15.00 N ATOM 371 CA THR A 456 3.854 3.288 0.428 1.00 15.00 C ATOM 372 C THR A 456 4.236 1.943 1.052 1.00 15.00 C ATOM 373 O THR A 456 3.390 1.063 1.226 1.00 15.00 O ATOM 374 CB THR A 456 2.926 4.055 1.388 1.00 15.00 C ATOM 375 OG1 THR A 456 2.354 5.185 0.708 1.00 15.00 O ATOM 376 CG2 THR A 456 3.685 4.535 2.613 1.00 15.00 C ATOM 0 H THR A 456 2.201 2.921 -0.791 1.00 15.00 H new ATOM 0 HA THR A 456 4.759 3.873 0.262 1.00 15.00 H new ATOM 0 HB THR A 456 2.136 3.378 1.713 1.00 15.00 H new ATOM 0 HG1 THR A 456 1.763 5.670 1.321 1.00 15.00 H new ATOM 0 HG21 THR A 456 3.006 5.073 3.274 1.00 15.00 H new ATOM 0 HG22 THR A 456 4.102 3.678 3.142 1.00 15.00 H new ATOM 0 HG23 THR A 456 4.492 5.199 2.304 1.00 15.00 H new ATOM 384 N TRP A 457 5.512 1.788 1.375 1.00 15.00 N ATOM 385 CA TRP A 457 6.014 0.534 1.922 1.00 15.00 C ATOM 386 C TRP A 457 6.406 0.707 3.388 1.00 15.00 C ATOM 387 O TRP A 457 6.762 -0.256 4.071 1.00 15.00 O ATOM 388 CB TRP A 457 7.205 0.048 1.088 1.00 15.00 C ATOM 389 CG TRP A 457 6.844 -0.164 -0.353 1.00 15.00 C ATOM 390 CD1 TRP A 457 6.678 0.799 -1.307 1.00 15.00 C ATOM 391 CD2 TRP A 457 6.596 -1.417 -1.002 1.00 15.00 C ATOM 392 NE1 TRP A 457 6.316 0.225 -2.500 1.00 15.00 N ATOM 393 CE2 TRP A 457 6.267 -1.133 -2.340 1.00 15.00 C ATOM 394 CE3 TRP A 457 6.617 -2.749 -0.580 1.00 15.00 C ATOM 395 CZ2 TRP A 457 5.958 -2.131 -3.256 1.00 15.00 C ATOM 396 CZ3 TRP A 457 6.315 -3.741 -1.493 1.00 15.00 C ATOM 397 CH2 TRP A 457 5.988 -3.427 -2.817 1.00 15.00 C ATOM 0 H TRP A 457 6.219 2.515 1.268 1.00 15.00 H new ATOM 0 HA TRP A 457 5.226 -0.217 1.876 1.00 15.00 H new ATOM 0 HB2 TRP A 457 8.013 0.776 1.154 1.00 15.00 H new ATOM 0 HB3 TRP A 457 7.582 -0.885 1.507 1.00 15.00 H new ATOM 0 HD1 TRP A 457 6.812 1.858 -1.146 1.00 15.00 H new ATOM 0 HE1 TRP A 457 6.116 0.728 -3.364 1.00 15.00 H new ATOM 0 HE3 TRP A 457 6.865 -2.998 0.441 1.00 15.00 H new ATOM 0 HZ2 TRP A 457 5.703 -1.893 -4.278 1.00 15.00 H new ATOM 0 HZ3 TRP A 457 6.332 -4.775 -1.180 1.00 15.00 H new ATOM 0 HH2 TRP A 457 5.754 -4.224 -3.507 1.00 15.00 H new ATOM 408 N GLU A 458 6.339 1.946 3.852 1.00 15.00 N ATOM 409 CA GLU A 458 6.620 2.277 5.239 1.00 15.00 C ATOM 410 C GLU A 458 5.307 2.571 5.960 1.00 15.00 C ATOM 411 O GLU A 458 4.359 3.049 5.342 1.00 15.00 O ATOM 412 CB GLU A 458 7.555 3.494 5.299 1.00 15.00 C ATOM 413 CG GLU A 458 8.072 3.807 6.694 1.00 15.00 C ATOM 414 CD GLU A 458 8.783 2.628 7.320 1.00 15.00 C ATOM 415 OE1 GLU A 458 8.099 1.775 7.914 1.00 15.00 O1- ATOM 416 OE2 GLU A 458 10.027 2.546 7.212 1.00 15.00 O ATOM 0 H GLU A 458 6.088 2.750 3.276 1.00 15.00 H new ATOM 0 HA GLU A 458 7.113 1.438 5.730 1.00 15.00 H new ATOM 0 HB2 GLU A 458 8.404 3.320 4.638 1.00 15.00 H new ATOM 0 HB3 GLU A 458 7.025 4.366 4.915 1.00 15.00 H new ATOM 0 HG2 GLU A 458 8.754 4.656 6.644 1.00 15.00 H new ATOM 0 HG3 GLU A 458 7.238 4.105 7.330 1.00 15.00 H new ATOM 423 N LYS A 459 5.255 2.282 7.257 1.00 15.00 N ATOM 424 CA LYS A 459 4.050 2.521 8.051 1.00 15.00 C ATOM 425 C LYS A 459 3.707 4.016 8.094 1.00 15.00 C ATOM 426 O LYS A 459 4.464 4.809 8.661 1.00 15.00 O ATOM 427 CB LYS A 459 4.246 1.964 9.468 1.00 15.00 C ATOM 428 CG LYS A 459 3.132 2.316 10.451 1.00 15.00 C ATOM 429 CD LYS A 459 1.760 1.869 9.966 1.00 15.00 C ATOM 430 CE LYS A 459 1.675 0.364 9.777 1.00 15.00 C ATOM 431 NZ LYS A 459 0.320 -0.054 9.327 1.00 15.00 N1+ ATOM 0 H LYS A 459 6.032 1.882 7.782 1.00 15.00 H new ATOM 0 HA LYS A 459 3.212 2.005 7.581 1.00 15.00 H new ATOM 0 HB2 LYS A 459 4.330 0.879 9.409 1.00 15.00 H new ATOM 0 HB3 LYS A 459 5.191 2.336 9.863 1.00 15.00 H new ATOM 0 HG2 LYS A 459 3.342 1.851 11.414 1.00 15.00 H new ATOM 0 HG3 LYS A 459 3.123 3.394 10.613 1.00 15.00 H new ATOM 0 HD2 LYS A 459 1.003 2.186 10.683 1.00 15.00 H new ATOM 0 HD3 LYS A 459 1.532 2.365 9.022 1.00 15.00 H new ATOM 0 HE2 LYS A 459 2.417 0.046 9.044 1.00 15.00 H new ATOM 0 HE3 LYS A 459 1.918 -0.136 10.715 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 -0.145 -0.596 10.083 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 -0.248 0.789 9.106 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 0.404 -0.647 8.477 1.00 15.00 H new ATOM 445 N PRO A 460 2.577 4.421 7.468 1.00 15.00 N ATOM 446 CA PRO A 460 2.115 5.816 7.474 1.00 15.00 C ATOM 447 C PRO A 460 1.786 6.314 8.878 1.00 15.00 C ATOM 448 O PRO A 460 2.488 7.223 9.373 1.00 15.00 O ATOM 449 CB PRO A 460 0.841 5.800 6.623 1.00 15.00 C ATOM 450 CG PRO A 460 0.886 4.529 5.856 1.00 15.00 C ATOM 451 CD PRO A 460 1.671 3.556 6.689 1.00 15.00 C ATOM 0 HA PRO A 460 2.888 6.484 7.094 1.00 15.00 H new ATOM 0 HB2 PRO A 460 -0.049 5.848 7.250 1.00 15.00 H new ATOM 0 HB3 PRO A 460 0.806 6.660 5.954 1.00 15.00 H new ATOM 0 HG2 PRO A 460 -0.120 4.154 5.667 1.00 15.00 H new ATOM 0 HG3 PRO A 460 1.359 4.678 4.885 1.00 15.00 H new ATOM 0 HD2 PRO A 460 1.022 2.968 7.338 1.00 15.00 H new ATOM 0 HD3 PRO A 460 2.224 2.851 6.068 1.00 15.00 H new TER 459 PRO A 460