USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 212 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 447 TYR OH : rot 30:sc= 1.03 USER MOD Set 1.2: A 459 LYS NZ :NH3+ 144:sc= 1.27 (180deg=0) USER MOD Single : A 436 THR OG1 : rot 180:sc= 0 USER MOD Single : A 439 LYS NZ :NH3+ 137:sc= 0.806 (180deg=0.0448) USER MOD Single : A 440 THR OG1 : rot -26:sc= 0.897 USER MOD Single : A 444 LYS NZ :NH3+ -153:sc= 1.06 (180deg=0.549) USER MOD Single : A 445 THR OG1 : rot 180:sc= 0 USER MOD Single : A 446 TYR OH : rot 165:sc= 0 USER MOD Single : A 448 TYR OH : rot 68:sc= 0.856 USER MOD Single : A 449 ASN : amide:sc= -3.78! C(o=-3.8!,f=-16!) USER MOD Single : A 450 ASN : amide:sc= -0.121 X(o=-0.12,f=-0.12) USER MOD Single : A 452 THR OG1 : rot 151:sc= 1.2 USER MOD Single : A 455 SER OG : rot 45:sc= 0.0365 USER MOD Single : A 456 THR OG1 : rot -160:sc= -0.382 USER MOD ----------------------------------------------------------------- ATOM 12 N GLU A 434 -8.008 5.688 2.451 1.00 15.00 N ATOM 13 CA GLU A 434 -7.047 5.786 1.357 1.00 15.00 C ATOM 14 C GLU A 434 -6.066 4.619 1.362 1.00 15.00 C ATOM 15 O GLU A 434 -5.208 4.524 0.485 1.00 15.00 O ATOM 16 CB GLU A 434 -6.250 7.095 1.455 1.00 15.00 C ATOM 17 CG GLU A 434 -7.010 8.258 2.078 1.00 15.00 C ATOM 18 CD GLU A 434 -8.343 8.527 1.414 1.00 15.00 C ATOM 19 OE1 GLU A 434 -8.353 8.942 0.241 1.00 15.00 O1- ATOM 20 OE2 GLU A 434 -9.382 8.323 2.080 1.00 15.00 O ATOM 0 HA GLU A 434 -7.619 5.764 0.430 1.00 15.00 H new ATOM 0 HB2 GLU A 434 -5.349 6.913 2.040 1.00 15.00 H new ATOM 0 HB3 GLU A 434 -5.927 7.384 0.455 1.00 15.00 H new ATOM 0 HG2 GLU A 434 -7.174 8.051 3.135 1.00 15.00 H new ATOM 0 HG3 GLU A 434 -6.396 9.157 2.021 1.00 15.00 H new ATOM 27 N TRP A 435 -6.187 3.736 2.343 1.00 15.00 N ATOM 28 CA TRP A 435 -5.183 2.702 2.549 1.00 15.00 C ATOM 29 C TRP A 435 -5.673 1.339 2.084 1.00 15.00 C ATOM 30 O TRP A 435 -6.599 0.767 2.661 1.00 15.00 O ATOM 31 CB TRP A 435 -4.777 2.642 4.027 1.00 15.00 C ATOM 32 CG TRP A 435 -4.458 3.991 4.597 1.00 15.00 C ATOM 33 CD1 TRP A 435 -4.911 4.520 5.771 1.00 15.00 C ATOM 34 CD2 TRP A 435 -3.637 4.997 4.000 1.00 15.00 C ATOM 35 NE1 TRP A 435 -4.418 5.793 5.934 1.00 15.00 N ATOM 36 CE2 TRP A 435 -3.637 6.107 4.863 1.00 15.00 C ATOM 37 CE3 TRP A 435 -2.902 5.065 2.821 1.00 15.00 C ATOM 38 CZ2 TRP A 435 -2.933 7.271 4.579 1.00 15.00 C ATOM 39 CZ3 TRP A 435 -2.209 6.216 2.542 1.00 15.00 C ATOM 40 CH2 TRP A 435 -2.227 7.308 3.415 1.00 15.00 C ATOM 0 H TRP A 435 -6.964 3.714 3.004 1.00 15.00 H new ATOM 0 HA TRP A 435 -4.313 2.964 1.947 1.00 15.00 H new ATOM 0 HB2 TRP A 435 -5.585 2.191 4.603 1.00 15.00 H new ATOM 0 HB3 TRP A 435 -3.908 1.993 4.134 1.00 15.00 H new ATOM 0 HD1 TRP A 435 -5.561 4.013 6.469 1.00 15.00 H new ATOM 0 HE1 TRP A 435 -4.607 6.404 6.729 1.00 15.00 H new ATOM 0 HE3 TRP A 435 -2.877 4.228 2.139 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 -2.945 8.113 5.255 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 -1.637 6.280 1.628 1.00 15.00 H new ATOM 0 HH2 TRP A 435 -1.670 8.198 3.161 1.00 15.00 H new ATOM 51 N THR A 436 -5.061 0.834 1.024 1.00 15.00 N ATOM 52 CA THR A 436 -5.318 -0.521 0.571 1.00 15.00 C ATOM 53 C THR A 436 -4.117 -1.409 0.854 1.00 15.00 C ATOM 54 O THR A 436 -3.024 -1.159 0.355 1.00 15.00 O ATOM 55 CB THR A 436 -5.632 -0.576 -0.942 1.00 15.00 C ATOM 56 OG1 THR A 436 -6.864 0.106 -1.211 1.00 15.00 O ATOM 57 CG2 THR A 436 -5.719 -2.021 -1.434 1.00 15.00 C ATOM 0 H THR A 436 -4.381 1.345 0.461 1.00 15.00 H new ATOM 0 HA THR A 436 -6.190 -0.879 1.119 1.00 15.00 H new ATOM 0 HB THR A 436 -4.820 -0.082 -1.476 1.00 15.00 H new ATOM 0 HG1 THR A 436 -7.056 0.069 -2.171 1.00 15.00 H new ATOM 0 HG21 THR A 436 -5.941 -2.029 -2.501 1.00 15.00 H new ATOM 0 HG22 THR A 436 -4.768 -2.523 -1.257 1.00 15.00 H new ATOM 0 HG23 THR A 436 -6.510 -2.542 -0.895 1.00 15.00 H new ATOM 65 N GLU A 437 -4.321 -2.442 1.649 1.00 15.00 N ATOM 66 CA GLU A 437 -3.273 -3.412 1.899 1.00 15.00 C ATOM 67 C GLU A 437 -3.360 -4.515 0.855 1.00 15.00 C ATOM 68 O GLU A 437 -4.327 -5.282 0.809 1.00 15.00 O ATOM 69 CB GLU A 437 -3.376 -3.975 3.320 1.00 15.00 C ATOM 70 CG GLU A 437 -4.777 -4.426 3.705 1.00 15.00 C ATOM 71 CD GLU A 437 -4.837 -5.019 5.098 1.00 15.00 C ATOM 72 OE1 GLU A 437 -5.042 -4.257 6.069 1.00 15.00 O ATOM 73 OE2 GLU A 437 -4.695 -6.250 5.229 1.00 15.00 O1- ATOM 0 H GLU A 437 -5.200 -2.631 2.131 1.00 15.00 H new ATOM 0 HA GLU A 437 -2.301 -2.926 1.820 1.00 15.00 H new ATOM 0 HB2 GLU A 437 -2.694 -4.820 3.416 1.00 15.00 H new ATOM 0 HB3 GLU A 437 -3.043 -3.215 4.026 1.00 15.00 H new ATOM 0 HG2 GLU A 437 -5.457 -3.576 3.647 1.00 15.00 H new ATOM 0 HG3 GLU A 437 -5.128 -5.165 2.984 1.00 15.00 H new ATOM 80 N ARG A 438 -2.359 -4.576 -0.005 1.00 15.00 N ATOM 81 CA ARG A 438 -2.412 -5.442 -1.157 1.00 15.00 C ATOM 82 C ARG A 438 -1.552 -6.661 -0.930 1.00 15.00 C ATOM 83 O ARG A 438 -0.323 -6.574 -0.912 1.00 15.00 O ATOM 84 CB ARG A 438 -1.985 -4.681 -2.414 1.00 15.00 C ATOM 85 CG ARG A 438 -3.009 -3.645 -2.846 1.00 15.00 C ATOM 86 CD ARG A 438 -2.603 -2.940 -4.126 1.00 15.00 C ATOM 87 NE ARG A 438 -2.514 -3.854 -5.265 1.00 15.00 N ATOM 88 CZ ARG A 438 -2.640 -3.473 -6.536 1.00 15.00 C ATOM 89 NH1 ARG A 438 -2.920 -2.204 -6.827 1.00 15.00 N1+ ATOM 90 NH2 ARG A 438 -2.496 -4.363 -7.512 1.00 15.00 N ATOM 0 H ARG A 438 -1.500 -4.033 0.078 1.00 15.00 H new ATOM 0 HA ARG A 438 -3.438 -5.778 -1.305 1.00 15.00 H new ATOM 0 HB2 ARG A 438 -1.031 -4.188 -2.229 1.00 15.00 H new ATOM 0 HB3 ARG A 438 -1.826 -5.390 -3.227 1.00 15.00 H new ATOM 0 HG2 ARG A 438 -3.975 -4.129 -2.990 1.00 15.00 H new ATOM 0 HG3 ARG A 438 -3.136 -2.909 -2.052 1.00 15.00 H new ATOM 0 HD2 ARG A 438 -3.326 -2.155 -4.350 1.00 15.00 H new ATOM 0 HD3 ARG A 438 -1.639 -2.453 -3.979 1.00 15.00 H new ATOM 0 HE ARG A 438 -2.345 -4.842 -5.075 1.00 15.00 H new ATOM 0 HH11 ARG A 438 -3.038 -1.523 -6.077 1.00 15.00 H new ATOM 0 HH12 ARG A 438 -3.016 -1.913 -7.800 1.00 15.00 H new ATOM 0 HH21 ARG A 438 -2.289 -5.336 -7.288 1.00 15.00 H new ATOM 0 HH22 ARG A 438 -2.592 -4.073 -8.485 1.00 15.00 H new ATOM 104 N LYS A 439 -2.205 -7.790 -0.715 1.00 15.00 N ATOM 105 CA LYS A 439 -1.503 -9.014 -0.387 1.00 15.00 C ATOM 106 C LYS A 439 -1.153 -9.776 -1.656 1.00 15.00 C ATOM 107 O LYS A 439 -1.957 -10.525 -2.215 1.00 15.00 O ATOM 108 CB LYS A 439 -2.294 -9.891 0.618 1.00 15.00 C ATOM 109 CG LYS A 439 -3.589 -10.513 0.093 1.00 15.00 C ATOM 110 CD LYS A 439 -4.649 -9.476 -0.245 1.00 15.00 C ATOM 111 CE LYS A 439 -5.103 -8.704 0.983 1.00 15.00 C ATOM 112 NZ LYS A 439 -6.068 -7.628 0.630 1.00 15.00 N1+ ATOM 0 H LYS A 439 -3.220 -7.882 -0.762 1.00 15.00 H new ATOM 0 HA LYS A 439 -0.574 -8.745 0.115 1.00 15.00 H new ATOM 0 HB2 LYS A 439 -1.642 -10.694 0.960 1.00 15.00 H new ATOM 0 HB3 LYS A 439 -2.534 -9.282 1.490 1.00 15.00 H new ATOM 0 HG2 LYS A 439 -3.368 -11.103 -0.797 1.00 15.00 H new ATOM 0 HG3 LYS A 439 -3.985 -11.200 0.841 1.00 15.00 H new ATOM 0 HD2 LYS A 439 -4.253 -8.780 -0.984 1.00 15.00 H new ATOM 0 HD3 LYS A 439 -5.507 -9.970 -0.700 1.00 15.00 H new ATOM 0 HE2 LYS A 439 -5.566 -9.389 1.693 1.00 15.00 H new ATOM 0 HE3 LYS A 439 -4.236 -8.267 1.479 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 -6.846 -7.619 1.320 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 -5.583 -6.708 0.644 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 -6.451 -7.803 -0.321 1.00 15.00 H new ATOM 126 N THR A 440 0.037 -9.521 -2.149 1.00 15.00 N ATOM 127 CA THR A 440 0.533 -10.241 -3.302 1.00 15.00 C ATOM 128 C THR A 440 1.279 -11.493 -2.858 1.00 15.00 C ATOM 129 O THR A 440 2.039 -11.462 -1.886 1.00 15.00 O ATOM 130 CB THR A 440 1.458 -9.361 -4.170 1.00 15.00 C ATOM 131 OG1 THR A 440 2.590 -8.911 -3.409 1.00 15.00 O ATOM 132 CG2 THR A 440 0.700 -8.159 -4.713 1.00 15.00 C ATOM 0 H THR A 440 0.679 -8.823 -1.772 1.00 15.00 H new ATOM 0 HA THR A 440 -0.327 -10.524 -3.909 1.00 15.00 H new ATOM 0 HB THR A 440 1.809 -9.967 -5.005 1.00 15.00 H new ATOM 0 HG1 THR A 440 2.355 -8.885 -2.458 1.00 15.00 H new ATOM 0 HG21 THR A 440 1.369 -7.551 -5.322 1.00 15.00 H new ATOM 0 HG22 THR A 440 -0.136 -8.501 -5.323 1.00 15.00 H new ATOM 0 HG23 THR A 440 0.322 -7.562 -3.883 1.00 15.00 H new ATOM 140 N ALA A 441 1.053 -12.589 -3.580 1.00 15.00 N ATOM 141 CA ALA A 441 1.645 -13.886 -3.249 1.00 15.00 C ATOM 142 C ALA A 441 3.153 -13.897 -3.482 1.00 15.00 C ATOM 143 O ALA A 441 3.799 -14.943 -3.423 1.00 15.00 O ATOM 144 CB ALA A 441 0.981 -14.983 -4.062 1.00 15.00 C ATOM 0 H ALA A 441 0.457 -12.605 -4.408 1.00 15.00 H new ATOM 0 HA ALA A 441 1.475 -14.068 -2.188 1.00 15.00 H new ATOM 0 HB1 ALA A 441 1.428 -15.944 -3.809 1.00 15.00 H new ATOM 0 HB2 ALA A 441 -0.085 -15.008 -3.837 1.00 15.00 H new ATOM 0 HB3 ALA A 441 1.123 -14.785 -5.124 1.00 15.00 H new ATOM 150 N ASP A 442 3.704 -12.720 -3.735 1.00 15.00 N ATOM 151 CA ASP A 442 5.137 -12.554 -3.899 1.00 15.00 C ATOM 152 C ASP A 442 5.802 -12.508 -2.522 1.00 15.00 C ATOM 153 O ASP A 442 7.021 -12.397 -2.398 1.00 15.00 O ATOM 154 CB ASP A 442 5.416 -11.264 -4.676 1.00 15.00 C ATOM 155 CG ASP A 442 6.838 -11.175 -5.180 1.00 15.00 C ATOM 156 OD1 ASP A 442 7.112 -11.675 -6.293 1.00 15.00 O ATOM 157 OD2 ASP A 442 7.683 -10.586 -4.485 1.00 15.00 O1- ATOM 0 H ASP A 442 3.171 -11.856 -3.832 1.00 15.00 H new ATOM 0 HA ASP A 442 5.547 -13.394 -4.459 1.00 15.00 H new ATOM 0 HB2 ASP A 442 4.732 -11.201 -5.522 1.00 15.00 H new ATOM 0 HB3 ASP A 442 5.209 -10.408 -4.034 1.00 15.00 H new ATOM 162 N GLY A 443 4.978 -12.609 -1.485 1.00 15.00 N ATOM 163 CA GLY A 443 5.475 -12.592 -0.127 1.00 15.00 C ATOM 164 C GLY A 443 5.538 -11.196 0.449 1.00 15.00 C ATOM 165 O GLY A 443 6.332 -10.926 1.351 1.00 15.00 O ATOM 0 H GLY A 443 3.966 -12.703 -1.565 1.00 15.00 H new ATOM 0 HA2 GLY A 443 4.833 -13.211 0.499 1.00 15.00 H new ATOM 0 HA3 GLY A 443 6.470 -13.037 -0.102 1.00 15.00 H new ATOM 169 N LYS A 444 4.711 -10.297 -0.069 1.00 15.00 N ATOM 170 CA LYS A 444 4.676 -8.933 0.439 1.00 15.00 C ATOM 171 C LYS A 444 3.294 -8.301 0.295 1.00 15.00 C ATOM 172 O LYS A 444 2.683 -8.325 -0.775 1.00 15.00 O ATOM 173 CB LYS A 444 5.741 -8.055 -0.240 1.00 15.00 C ATOM 174 CG LYS A 444 5.753 -8.099 -1.766 1.00 15.00 C ATOM 175 CD LYS A 444 6.583 -6.950 -2.329 1.00 15.00 C ATOM 176 CE LYS A 444 6.847 -7.096 -3.820 1.00 15.00 C ATOM 177 NZ LYS A 444 7.925 -8.080 -4.099 1.00 15.00 N1+ ATOM 0 H LYS A 444 4.062 -10.485 -0.833 1.00 15.00 H new ATOM 0 HA LYS A 444 4.903 -8.991 1.503 1.00 15.00 H new ATOM 0 HB2 LYS A 444 5.591 -7.022 0.075 1.00 15.00 H new ATOM 0 HB3 LYS A 444 6.723 -8.359 0.123 1.00 15.00 H new ATOM 0 HG2 LYS A 444 6.162 -9.051 -2.105 1.00 15.00 H new ATOM 0 HG3 LYS A 444 4.733 -8.038 -2.145 1.00 15.00 H new ATOM 0 HD2 LYS A 444 6.065 -6.009 -2.146 1.00 15.00 H new ATOM 0 HD3 LYS A 444 7.534 -6.899 -1.798 1.00 15.00 H new ATOM 0 HE2 LYS A 444 5.931 -7.409 -4.322 1.00 15.00 H new ATOM 0 HE3 LYS A 444 7.123 -6.127 -4.236 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 8.388 -7.842 -4.999 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 8.626 -8.054 -3.331 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 7.516 -9.034 -4.162 1.00 15.00 H new ATOM 191 N THR A 445 2.814 -7.744 1.396 1.00 15.00 N ATOM 192 CA THR A 445 1.594 -6.956 1.407 1.00 15.00 C ATOM 193 C THR A 445 1.967 -5.481 1.529 1.00 15.00 C ATOM 194 O THR A 445 2.816 -5.133 2.350 1.00 15.00 O ATOM 195 CB THR A 445 0.691 -7.377 2.582 1.00 15.00 C ATOM 196 OG1 THR A 445 0.443 -8.787 2.507 1.00 15.00 O ATOM 197 CG2 THR A 445 -0.632 -6.624 2.565 1.00 15.00 C ATOM 0 H THR A 445 3.262 -7.827 2.309 1.00 15.00 H new ATOM 0 HA THR A 445 1.042 -7.123 0.482 1.00 15.00 H new ATOM 0 HB THR A 445 1.204 -7.134 3.512 1.00 15.00 H new ATOM 0 HG1 THR A 445 -0.130 -9.059 3.254 1.00 15.00 H new ATOM 0 HG21 THR A 445 -1.244 -6.945 3.407 1.00 15.00 H new ATOM 0 HG22 THR A 445 -0.442 -5.553 2.642 1.00 15.00 H new ATOM 0 HG23 THR A 445 -1.158 -6.833 1.633 1.00 15.00 H new ATOM 205 N TYR A 446 1.358 -4.613 0.727 1.00 15.00 N ATOM 206 CA TYR A 446 1.805 -3.229 0.672 1.00 15.00 C ATOM 207 C TYR A 446 0.630 -2.279 0.624 1.00 15.00 C ATOM 208 O TYR A 446 -0.404 -2.592 0.048 1.00 15.00 O ATOM 209 CB TYR A 446 2.731 -3.004 -0.531 1.00 15.00 C ATOM 210 CG TYR A 446 2.183 -3.459 -1.874 1.00 15.00 C ATOM 211 CD1 TYR A 446 1.224 -2.717 -2.553 1.00 15.00 C ATOM 212 CD2 TYR A 446 2.654 -4.621 -2.478 1.00 15.00 C ATOM 213 CE1 TYR A 446 0.752 -3.115 -3.787 1.00 15.00 C ATOM 214 CE2 TYR A 446 2.179 -5.028 -3.713 1.00 15.00 C ATOM 215 CZ TYR A 446 1.229 -4.270 -4.362 1.00 15.00 C ATOM 216 OH TYR A 446 0.756 -4.660 -5.595 1.00 15.00 O ATOM 0 H TYR A 446 0.570 -4.838 0.119 1.00 15.00 H new ATOM 0 HA TYR A 446 2.368 -3.023 1.582 1.00 15.00 H new ATOM 0 HB2 TYR A 446 2.963 -1.941 -0.595 1.00 15.00 H new ATOM 0 HB3 TYR A 446 3.670 -3.525 -0.346 1.00 15.00 H new ATOM 0 HD1 TYR A 446 0.841 -1.811 -2.106 1.00 15.00 H new ATOM 0 HD2 TYR A 446 3.403 -5.215 -1.975 1.00 15.00 H new ATOM 0 HE1 TYR A 446 0.010 -2.521 -4.300 1.00 15.00 H new ATOM 0 HE2 TYR A 446 2.551 -5.935 -4.166 1.00 15.00 H new ATOM 0 HH TYR A 446 1.348 -5.345 -5.971 1.00 15.00 H new ATOM 226 N TYR A 447 0.806 -1.107 1.207 1.00 15.00 N ATOM 227 CA TYR A 447 -0.270 -0.140 1.294 1.00 15.00 C ATOM 228 C TYR A 447 -0.238 0.783 0.091 1.00 15.00 C ATOM 229 O TYR A 447 0.691 1.561 -0.079 1.00 15.00 O ATOM 230 CB TYR A 447 -0.152 0.678 2.581 1.00 15.00 C ATOM 231 CG TYR A 447 0.139 -0.156 3.805 1.00 15.00 C ATOM 232 CD1 TYR A 447 -0.731 -1.159 4.212 1.00 15.00 C ATOM 233 CD2 TYR A 447 1.290 0.060 4.553 1.00 15.00 C ATOM 234 CE1 TYR A 447 -0.460 -1.924 5.329 1.00 15.00 C ATOM 235 CE2 TYR A 447 1.565 -0.700 5.671 1.00 15.00 C ATOM 236 CZ TYR A 447 0.687 -1.690 6.052 1.00 15.00 C ATOM 237 OH TYR A 447 0.958 -2.447 7.167 1.00 15.00 O ATOM 0 H TYR A 447 1.684 -0.803 1.627 1.00 15.00 H new ATOM 0 HA TYR A 447 -1.218 -0.677 1.307 1.00 15.00 H new ATOM 0 HB2 TYR A 447 0.639 1.418 2.460 1.00 15.00 H new ATOM 0 HB3 TYR A 447 -1.080 1.227 2.739 1.00 15.00 H new ATOM 0 HD1 TYR A 447 -1.633 -1.343 3.647 1.00 15.00 H new ATOM 0 HD2 TYR A 447 1.980 0.835 4.254 1.00 15.00 H new ATOM 0 HE1 TYR A 447 -1.145 -2.702 5.634 1.00 15.00 H new ATOM 0 HE2 TYR A 447 2.463 -0.520 6.244 1.00 15.00 H new ATOM 0 HH TYR A 447 0.571 -3.341 7.058 1.00 15.00 H new ATOM 247 N TYR A 448 -1.239 0.687 -0.758 1.00 15.00 N ATOM 248 CA TYR A 448 -1.349 1.605 -1.870 1.00 15.00 C ATOM 249 C TYR A 448 -2.159 2.815 -1.431 1.00 15.00 C ATOM 250 O TYR A 448 -3.274 2.680 -0.928 1.00 15.00 O ATOM 251 CB TYR A 448 -2.001 0.932 -3.080 1.00 15.00 C ATOM 252 CG TYR A 448 -1.687 1.633 -4.385 1.00 15.00 C ATOM 253 CD1 TYR A 448 -2.462 2.692 -4.842 1.00 15.00 C ATOM 254 CD2 TYR A 448 -0.600 1.238 -5.153 1.00 15.00 C ATOM 255 CE1 TYR A 448 -2.160 3.337 -6.028 1.00 15.00 C ATOM 256 CE2 TYR A 448 -0.293 1.875 -6.341 1.00 15.00 C ATOM 257 CZ TYR A 448 -1.075 2.925 -6.774 1.00 15.00 C ATOM 258 OH TYR A 448 -0.768 3.564 -7.956 1.00 15.00 O ATOM 0 H TYR A 448 -1.981 -0.010 -0.701 1.00 15.00 H new ATOM 0 HA TYR A 448 -0.350 1.921 -2.172 1.00 15.00 H new ATOM 0 HB2 TYR A 448 -1.664 -0.103 -3.139 1.00 15.00 H new ATOM 0 HB3 TYR A 448 -3.081 0.908 -2.937 1.00 15.00 H new ATOM 0 HD1 TYR A 448 -3.313 3.017 -4.262 1.00 15.00 H new ATOM 0 HD2 TYR A 448 0.017 0.418 -4.816 1.00 15.00 H new ATOM 0 HE1 TYR A 448 -2.771 4.160 -6.369 1.00 15.00 H new ATOM 0 HE2 TYR A 448 0.555 1.552 -6.927 1.00 15.00 H new ATOM 0 HH TYR A 448 -0.471 4.479 -7.766 1.00 15.00 H new ATOM 268 N ASN A 449 -1.586 3.991 -1.624 1.00 15.00 N ATOM 269 CA ASN A 449 -2.187 5.232 -1.166 1.00 15.00 C ATOM 270 C ASN A 449 -3.090 5.799 -2.247 1.00 15.00 C ATOM 271 O ASN A 449 -2.614 6.286 -3.272 1.00 15.00 O ATOM 272 CB ASN A 449 -1.085 6.241 -0.807 1.00 15.00 C ATOM 273 CG ASN A 449 -1.603 7.524 -0.179 1.00 15.00 C ATOM 274 OD1 ASN A 449 -2.711 7.971 -0.452 1.00 15.00 O ATOM 275 ND2 ASN A 449 -0.793 8.127 0.675 1.00 15.00 N ATOM 0 H ASN A 449 -0.693 4.112 -2.102 1.00 15.00 H new ATOM 0 HA ASN A 449 -2.787 5.035 -0.278 1.00 15.00 H new ATOM 0 HB2 ASN A 449 -0.384 5.769 -0.118 1.00 15.00 H new ATOM 0 HB3 ASN A 449 -0.526 6.490 -1.709 1.00 15.00 H new ATOM 0 HD21 ASN A 449 -1.084 8.992 1.130 1.00 15.00 H new ATOM 0 HD22 ASN A 449 0.123 7.727 0.879 1.00 15.00 H new ATOM 282 N ASN A 450 -4.392 5.714 -2.017 1.00 15.00 N ATOM 283 CA ASN A 450 -5.379 6.183 -2.984 1.00 15.00 C ATOM 284 C ASN A 450 -5.435 7.708 -3.022 1.00 15.00 C ATOM 285 O ASN A 450 -5.940 8.301 -3.975 1.00 15.00 O ATOM 286 CB ASN A 450 -6.761 5.595 -2.652 1.00 15.00 C ATOM 287 CG ASN A 450 -7.873 6.135 -3.537 1.00 15.00 C ATOM 288 OD1 ASN A 450 -8.085 5.650 -4.647 1.00 15.00 O ATOM 289 ND2 ASN A 450 -8.609 7.123 -3.040 1.00 15.00 N ATOM 0 H ASN A 450 -4.793 5.323 -1.165 1.00 15.00 H new ATOM 0 HA ASN A 450 -5.079 5.840 -3.974 1.00 15.00 H new ATOM 0 HB2 ASN A 450 -6.720 4.510 -2.753 1.00 15.00 H new ATOM 0 HB3 ASN A 450 -6.999 5.810 -1.610 1.00 15.00 H new ATOM 0 HD21 ASN A 450 -9.382 7.506 -3.584 1.00 15.00 H new ATOM 0 HD22 ASN A 450 -8.401 7.498 -2.115 1.00 15.00 H new ATOM 296 N ARG A 451 -4.897 8.345 -1.993 1.00 15.00 N ATOM 297 CA ARG A 451 -4.968 9.794 -1.885 1.00 15.00 C ATOM 298 C ARG A 451 -3.910 10.465 -2.762 1.00 15.00 C ATOM 299 O ARG A 451 -4.093 11.596 -3.210 1.00 15.00 O ATOM 300 CB ARG A 451 -4.832 10.228 -0.423 1.00 15.00 C ATOM 301 CG ARG A 451 -5.003 11.723 -0.189 1.00 15.00 C ATOM 302 CD ARG A 451 -6.259 12.270 -0.854 1.00 15.00 C ATOM 303 NE ARG A 451 -7.461 11.513 -0.505 1.00 15.00 N ATOM 304 CZ ARG A 451 -8.700 11.933 -0.744 1.00 15.00 C ATOM 305 NH1 ARG A 451 -8.915 13.114 -1.309 1.00 15.00 N1+ ATOM 306 NH2 ARG A 451 -9.727 11.159 -0.426 1.00 15.00 N ATOM 0 H ARG A 451 -4.409 7.884 -1.225 1.00 15.00 H new ATOM 0 HA ARG A 451 -5.944 10.116 -2.247 1.00 15.00 H new ATOM 0 HB2 ARG A 451 -5.572 9.693 0.172 1.00 15.00 H new ATOM 0 HB3 ARG A 451 -3.851 9.926 -0.057 1.00 15.00 H new ATOM 0 HG2 ARG A 451 -5.047 11.919 0.882 1.00 15.00 H new ATOM 0 HG3 ARG A 451 -4.131 12.251 -0.574 1.00 15.00 H new ATOM 0 HD2 ARG A 451 -6.394 13.312 -0.563 1.00 15.00 H new ATOM 0 HD3 ARG A 451 -6.127 12.255 -1.936 1.00 15.00 H new ATOM 0 HE ARG A 451 -7.342 10.608 -0.051 1.00 15.00 H new ATOM 0 HH11 ARG A 451 -8.126 13.708 -1.564 1.00 15.00 H new ATOM 0 HH12 ARG A 451 -9.869 13.427 -1.488 1.00 15.00 H new ATOM 0 HH21 ARG A 451 -9.565 10.246 -0.000 1.00 15.00 H new ATOM 0 HH22 ARG A 451 -10.680 11.476 -0.607 1.00 15.00 H new ATOM 320 N THR A 452 -2.801 9.779 -2.998 1.00 15.00 N ATOM 321 CA THR A 452 -1.746 10.328 -3.842 1.00 15.00 C ATOM 322 C THR A 452 -1.504 9.452 -5.076 1.00 15.00 C ATOM 323 O THR A 452 -0.766 9.840 -5.983 1.00 15.00 O ATOM 324 CB THR A 452 -0.420 10.460 -3.065 1.00 15.00 C ATOM 325 OG1 THR A 452 -0.673 10.789 -1.694 1.00 15.00 O ATOM 326 CG2 THR A 452 0.470 11.532 -3.681 1.00 15.00 C ATOM 0 H THR A 452 -2.608 8.851 -2.622 1.00 15.00 H new ATOM 0 HA THR A 452 -2.083 11.315 -4.159 1.00 15.00 H new ATOM 0 HB THR A 452 0.092 9.499 -3.121 1.00 15.00 H new ATOM 0 HG1 THR A 452 0.048 10.432 -1.134 1.00 15.00 H new ATOM 0 HG21 THR A 452 1.398 11.604 -3.114 1.00 15.00 H new ATOM 0 HG22 THR A 452 0.696 11.268 -4.714 1.00 15.00 H new ATOM 0 HG23 THR A 452 -0.046 12.492 -3.656 1.00 15.00 H new ATOM 334 N ALA A 453 -2.142 8.275 -5.100 1.00 15.00 N ATOM 335 CA ALA A 453 -1.915 7.264 -6.144 1.00 15.00 C ATOM 336 C ALA A 453 -0.495 6.704 -6.046 1.00 15.00 C ATOM 337 O ALA A 453 0.035 6.129 -6.997 1.00 15.00 O ATOM 338 CB ALA A 453 -2.188 7.830 -7.536 1.00 15.00 C ATOM 0 H ALA A 453 -2.828 7.996 -4.399 1.00 15.00 H new ATOM 0 HA ALA A 453 -2.618 6.447 -5.982 1.00 15.00 H new ATOM 0 HB1 ALA A 453 -2.011 7.057 -8.284 1.00 15.00 H new ATOM 0 HB2 ALA A 453 -3.224 8.163 -7.597 1.00 15.00 H new ATOM 0 HB3 ALA A 453 -1.524 8.674 -7.722 1.00 15.00 H new ATOM 344 N GLU A 454 0.086 6.838 -4.862 1.00 15.00 N ATOM 345 CA GLU A 454 1.469 6.445 -4.611 1.00 15.00 C ATOM 346 C GLU A 454 1.518 5.078 -3.932 1.00 15.00 C ATOM 347 O GLU A 454 0.605 4.712 -3.198 1.00 15.00 O ATOM 348 CB GLU A 454 2.156 7.486 -3.719 1.00 15.00 C ATOM 349 CG GLU A 454 1.598 7.536 -2.304 1.00 15.00 C ATOM 350 CD GLU A 454 2.272 8.571 -1.431 1.00 15.00 C ATOM 351 OE1 GLU A 454 3.477 8.419 -1.140 1.00 15.00 O ATOM 352 OE2 GLU A 454 1.594 9.532 -1.016 1.00 15.00 O1- ATOM 0 H GLU A 454 -0.388 7.223 -4.045 1.00 15.00 H new ATOM 0 HA GLU A 454 1.991 6.386 -5.566 1.00 15.00 H new ATOM 0 HB2 GLU A 454 3.223 7.266 -3.673 1.00 15.00 H new ATOM 0 HB3 GLU A 454 2.053 8.470 -4.177 1.00 15.00 H new ATOM 0 HG2 GLU A 454 0.530 7.749 -2.349 1.00 15.00 H new ATOM 0 HG3 GLU A 454 1.708 6.555 -1.843 1.00 15.00 H new ATOM 359 N SER A 455 2.577 4.326 -4.168 1.00 15.00 N ATOM 360 CA SER A 455 2.756 3.058 -3.480 1.00 15.00 C ATOM 361 C SER A 455 3.529 3.277 -2.177 1.00 15.00 C ATOM 362 O SER A 455 4.686 3.699 -2.185 1.00 15.00 O ATOM 363 CB SER A 455 3.468 2.057 -4.392 1.00 15.00 C ATOM 364 OG SER A 455 4.553 2.666 -5.072 1.00 15.00 O ATOM 0 H SER A 455 3.320 4.566 -4.824 1.00 15.00 H new ATOM 0 HA SER A 455 1.780 2.642 -3.229 1.00 15.00 H new ATOM 0 HB2 SER A 455 3.831 1.217 -3.801 1.00 15.00 H new ATOM 0 HB3 SER A 455 2.761 1.654 -5.117 1.00 15.00 H new ATOM 0 HG SER A 455 5.073 3.206 -4.441 1.00 15.00 H new ATOM 370 N THR A 456 2.861 3.021 -1.062 1.00 15.00 N ATOM 371 CA THR A 456 3.412 3.285 0.256 1.00 15.00 C ATOM 372 C THR A 456 3.968 2.008 0.889 1.00 15.00 C ATOM 373 O THR A 456 3.237 1.044 1.137 1.00 15.00 O ATOM 374 CB THR A 456 2.326 3.894 1.167 1.00 15.00 C ATOM 375 OG1 THR A 456 1.771 5.060 0.541 1.00 15.00 O ATOM 376 CG2 THR A 456 2.889 4.271 2.528 1.00 15.00 C ATOM 0 H THR A 456 1.921 2.624 -1.047 1.00 15.00 H new ATOM 0 HA THR A 456 4.233 3.994 0.145 1.00 15.00 H new ATOM 0 HB THR A 456 1.550 3.143 1.315 1.00 15.00 H new ATOM 0 HG1 THR A 456 1.333 5.617 1.218 1.00 15.00 H new ATOM 0 HG21 THR A 456 2.097 4.697 3.144 1.00 15.00 H new ATOM 0 HG22 THR A 456 3.289 3.382 3.015 1.00 15.00 H new ATOM 0 HG23 THR A 456 3.685 5.005 2.402 1.00 15.00 H new ATOM 384 N TRP A 457 5.270 2.008 1.140 1.00 15.00 N ATOM 385 CA TRP A 457 5.944 0.856 1.721 1.00 15.00 C ATOM 386 C TRP A 457 6.355 1.151 3.157 1.00 15.00 C ATOM 387 O TRP A 457 6.984 0.329 3.825 1.00 15.00 O ATOM 388 CB TRP A 457 7.166 0.489 0.876 1.00 15.00 C ATOM 389 CG TRP A 457 6.809 0.127 -0.531 1.00 15.00 C ATOM 390 CD1 TRP A 457 6.705 0.974 -1.596 1.00 15.00 C ATOM 391 CD2 TRP A 457 6.498 -1.180 -1.024 1.00 15.00 C ATOM 392 NE1 TRP A 457 6.336 0.274 -2.718 1.00 15.00 N ATOM 393 CE2 TRP A 457 6.205 -1.050 -2.393 1.00 15.00 C ATOM 394 CE3 TRP A 457 6.437 -2.449 -0.439 1.00 15.00 C ATOM 395 CZ2 TRP A 457 5.853 -2.138 -3.185 1.00 15.00 C ATOM 396 CZ3 TRP A 457 6.093 -3.529 -1.227 1.00 15.00 C ATOM 397 CH2 TRP A 457 5.804 -3.368 -2.588 1.00 15.00 C ATOM 0 H TRP A 457 5.884 2.800 0.948 1.00 15.00 H new ATOM 0 HA TRP A 457 5.257 0.010 1.730 1.00 15.00 H new ATOM 0 HB2 TRP A 457 7.860 1.329 0.865 1.00 15.00 H new ATOM 0 HB3 TRP A 457 7.686 -0.348 1.341 1.00 15.00 H new ATOM 0 HD1 TRP A 457 6.886 2.038 -1.561 1.00 15.00 H new ATOM 0 HE1 TRP A 457 6.184 0.675 -3.643 1.00 15.00 H new ATOM 0 HE3 TRP A 457 6.655 -2.582 0.610 1.00 15.00 H new ATOM 0 HZ2 TRP A 457 5.626 -2.016 -4.234 1.00 15.00 H new ATOM 0 HZ3 TRP A 457 6.046 -4.514 -0.787 1.00 15.00 H new ATOM 0 HH2 TRP A 457 5.537 -4.232 -3.178 1.00 15.00 H new ATOM 408 N GLU A 458 5.990 2.331 3.624 1.00 15.00 N ATOM 409 CA GLU A 458 6.290 2.751 4.983 1.00 15.00 C ATOM 410 C GLU A 458 5.071 2.557 5.885 1.00 15.00 C ATOM 411 O GLU A 458 3.934 2.771 5.464 1.00 15.00 O ATOM 412 CB GLU A 458 6.763 4.205 4.978 1.00 15.00 C ATOM 413 CG GLU A 458 5.882 5.136 4.164 1.00 15.00 C ATOM 414 CD GLU A 458 6.649 6.322 3.626 1.00 15.00 C ATOM 415 OE1 GLU A 458 6.788 7.325 4.351 1.00 15.00 O ATOM 416 OE2 GLU A 458 7.131 6.246 2.474 1.00 15.00 O1- ATOM 0 H GLU A 458 5.480 3.023 3.076 1.00 15.00 H new ATOM 0 HA GLU A 458 7.092 2.133 5.385 1.00 15.00 H new ATOM 0 HB2 GLU A 458 6.805 4.567 6.005 1.00 15.00 H new ATOM 0 HB3 GLU A 458 7.779 4.245 4.584 1.00 15.00 H new ATOM 0 HG2 GLU A 458 5.442 4.583 3.334 1.00 15.00 H new ATOM 0 HG3 GLU A 458 5.058 5.489 4.785 1.00 15.00 H new ATOM 423 N LYS A 459 5.327 2.148 7.122 1.00 15.00 N ATOM 424 CA LYS A 459 4.269 1.803 8.066 1.00 15.00 C ATOM 425 C LYS A 459 3.607 3.047 8.658 1.00 15.00 C ATOM 426 O LYS A 459 4.265 3.846 9.327 1.00 15.00 O ATOM 427 CB LYS A 459 4.843 0.939 9.193 1.00 15.00 C ATOM 428 CG LYS A 459 5.253 -0.456 8.753 1.00 15.00 C ATOM 429 CD LYS A 459 4.039 -1.326 8.474 1.00 15.00 C ATOM 430 CE LYS A 459 4.440 -2.742 8.091 1.00 15.00 C ATOM 431 NZ LYS A 459 3.267 -3.657 8.067 1.00 15.00 N1+ ATOM 0 H LYS A 459 6.269 2.046 7.499 1.00 15.00 H new ATOM 0 HA LYS A 459 3.506 1.247 7.521 1.00 15.00 H new ATOM 0 HB2 LYS A 459 5.710 1.444 9.619 1.00 15.00 H new ATOM 0 HB3 LYS A 459 4.101 0.855 9.987 1.00 15.00 H new ATOM 0 HG2 LYS A 459 5.870 -0.390 7.857 1.00 15.00 H new ATOM 0 HG3 LYS A 459 5.865 -0.919 9.527 1.00 15.00 H new ATOM 0 HD2 LYS A 459 3.401 -1.354 9.357 1.00 15.00 H new ATOM 0 HD3 LYS A 459 3.451 -0.884 7.670 1.00 15.00 H new ATOM 0 HE2 LYS A 459 4.915 -2.733 7.110 1.00 15.00 H new ATOM 0 HE3 LYS A 459 5.179 -3.116 8.800 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 3.380 -4.346 7.296 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 3.201 -4.161 8.974 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 2.399 -3.105 7.914 1.00 15.00 H new ATOM 445 N PRO A 460 2.298 3.227 8.414 1.00 15.00 N ATOM 446 CA PRO A 460 1.525 4.298 9.017 1.00 15.00 C ATOM 447 C PRO A 460 0.916 3.874 10.354 1.00 15.00 C ATOM 448 O PRO A 460 1.610 3.995 11.386 1.00 15.00 O ATOM 449 CB PRO A 460 0.438 4.562 7.973 1.00 15.00 C ATOM 450 CG PRO A 460 0.247 3.262 7.255 1.00 15.00 C ATOM 451 CD PRO A 460 1.472 2.412 7.510 1.00 15.00 C ATOM 0 HA PRO A 460 2.126 5.177 9.250 1.00 15.00 H new ATOM 0 HB2 PRO A 460 -0.488 4.889 8.445 1.00 15.00 H new ATOM 0 HB3 PRO A 460 0.740 5.350 7.283 1.00 15.00 H new ATOM 0 HG2 PRO A 460 -0.650 2.756 7.612 1.00 15.00 H new ATOM 0 HG3 PRO A 460 0.114 3.431 6.186 1.00 15.00 H new ATOM 0 HD2 PRO A 460 1.206 1.458 7.965 1.00 15.00 H new ATOM 0 HD3 PRO A 460 2.000 2.187 6.583 1.00 15.00 H new