USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=13 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 449 ASN : amide:sc= -1.96 K(o=-1.8,f=-12!) USER MOD Set 1.2: A 452 THR OG1 : rot 158:sc= 0.142 USER MOD Set 2.1: A 447 TYR OH : rot 30:sc= 0.997 USER MOD Set 2.2: A 459 LYS NZ :NH3+ 148:sc= 1.18 (180deg=0) USER MOD Single : A 436 THR OG1 : rot 180:sc= 0 USER MOD Single : A 439 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0328) USER MOD Single : A 440 THR OG1 : rot -27:sc= -0.474 USER MOD Single : A 444 LYS NZ :NH3+ 145:sc= 1.17 (180deg=-0.177!) USER MOD Single : A 445 THR OG1 : rot 120:sc= -0.116 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 :FLIP amide:sc= -0.0468 F(o=-0.61,f=-0.047) USER MOD Single : A 455 SER OG : rot 45:sc= 0.0811 USER MOD Single : A 456 THR OG1 : rot -63:sc= 0.736 USER MOD ----------------------------------------------------------------- ATOM 12 N GLU A 434 -8.304 4.853 3.069 1.00 15.00 N ATOM 13 CA GLU A 434 -7.439 5.493 2.087 1.00 15.00 C ATOM 14 C GLU A 434 -6.234 4.618 1.763 1.00 15.00 C ATOM 15 O GLU A 434 -5.488 4.897 0.826 1.00 15.00 O ATOM 16 CB GLU A 434 -6.946 6.848 2.609 1.00 15.00 C ATOM 17 CG GLU A 434 -7.906 7.540 3.570 1.00 15.00 C ATOM 18 CD GLU A 434 -9.292 7.738 2.994 1.00 15.00 C ATOM 19 OE1 GLU A 434 -9.474 8.661 2.174 1.00 15.00 O1- ATOM 20 OE2 GLU A 434 -10.208 6.975 3.373 1.00 15.00 O ATOM 0 HA GLU A 434 -8.025 5.640 1.180 1.00 15.00 H new ATOM 0 HB2 GLU A 434 -5.989 6.704 3.111 1.00 15.00 H new ATOM 0 HB3 GLU A 434 -6.764 7.506 1.760 1.00 15.00 H new ATOM 0 HG2 GLU A 434 -7.981 6.951 4.484 1.00 15.00 H new ATOM 0 HG3 GLU A 434 -7.494 8.510 3.848 1.00 15.00 H new ATOM 27 N TRP A 435 -6.039 3.573 2.553 1.00 15.00 N ATOM 28 CA TRP A 435 -4.853 2.742 2.433 1.00 15.00 C ATOM 29 C TRP A 435 -5.245 1.299 2.142 1.00 15.00 C ATOM 30 O TRP A 435 -5.811 0.619 2.997 1.00 15.00 O ATOM 31 CB TRP A 435 -4.022 2.826 3.725 1.00 15.00 C ATOM 32 CG TRP A 435 -4.070 4.190 4.357 1.00 15.00 C ATOM 33 CD1 TRP A 435 -4.741 4.541 5.493 1.00 15.00 C ATOM 34 CD2 TRP A 435 -3.459 5.390 3.867 1.00 15.00 C ATOM 35 NE1 TRP A 435 -4.586 5.883 5.737 1.00 15.00 N ATOM 36 CE2 TRP A 435 -3.806 6.428 4.751 1.00 15.00 C ATOM 37 CE3 TRP A 435 -2.657 5.687 2.767 1.00 15.00 C ATOM 38 CZ2 TRP A 435 -3.378 7.742 4.564 1.00 15.00 C ATOM 39 CZ3 TRP A 435 -2.234 6.989 2.581 1.00 15.00 C ATOM 40 CH2 TRP A 435 -2.597 8.003 3.472 1.00 15.00 C ATOM 0 H TRP A 435 -6.688 3.281 3.284 1.00 15.00 H new ATOM 0 HA TRP A 435 -4.248 3.106 1.603 1.00 15.00 H new ATOM 0 HB2 TRP A 435 -4.389 2.087 4.437 1.00 15.00 H new ATOM 0 HB3 TRP A 435 -2.986 2.569 3.504 1.00 15.00 H new ATOM 0 HD1 TRP A 435 -5.311 3.862 6.110 1.00 15.00 H new ATOM 0 HE1 TRP A 435 -4.987 6.392 6.525 1.00 15.00 H new ATOM 0 HE3 TRP A 435 -2.371 4.912 2.071 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 -3.653 8.524 5.256 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 -1.611 7.228 1.731 1.00 15.00 H new ATOM 0 HH2 TRP A 435 -2.254 9.012 3.295 1.00 15.00 H new ATOM 51 N THR A 436 -4.981 0.854 0.923 1.00 15.00 N ATOM 52 CA THR A 436 -5.258 -0.521 0.541 1.00 15.00 C ATOM 53 C THR A 436 -4.056 -1.398 0.825 1.00 15.00 C ATOM 54 O THR A 436 -2.947 -1.094 0.398 1.00 15.00 O ATOM 55 CB THR A 436 -5.613 -0.639 -0.959 1.00 15.00 C ATOM 56 OG1 THR A 436 -6.896 -0.045 -1.207 1.00 15.00 O ATOM 57 CG2 THR A 436 -5.608 -2.103 -1.418 1.00 15.00 C ATOM 0 H THR A 436 -4.575 1.425 0.182 1.00 15.00 H new ATOM 0 HA THR A 436 -6.113 -0.850 1.131 1.00 15.00 H new ATOM 0 HB THR A 436 -4.854 -0.106 -1.531 1.00 15.00 H new ATOM 0 HG1 THR A 436 -7.113 -0.122 -2.159 1.00 15.00 H new ATOM 0 HG21 THR A 436 -5.861 -2.153 -2.477 1.00 15.00 H new ATOM 0 HG22 THR A 436 -4.617 -2.530 -1.261 1.00 15.00 H new ATOM 0 HG23 THR A 436 -6.342 -2.667 -0.842 1.00 15.00 H new ATOM 65 N GLU A 437 -4.282 -2.493 1.525 1.00 15.00 N ATOM 66 CA GLU A 437 -3.231 -3.462 1.746 1.00 15.00 C ATOM 67 C GLU A 437 -3.261 -4.475 0.610 1.00 15.00 C ATOM 68 O GLU A 437 -4.178 -5.292 0.502 1.00 15.00 O ATOM 69 CB GLU A 437 -3.397 -4.151 3.110 1.00 15.00 C ATOM 70 CG GLU A 437 -4.763 -4.789 3.323 1.00 15.00 C ATOM 71 CD GLU A 437 -4.863 -5.554 4.626 1.00 15.00 C ATOM 72 OE1 GLU A 437 -3.969 -6.379 4.908 1.00 15.00 O ATOM 73 OE2 GLU A 437 -5.855 -5.356 5.364 1.00 15.00 O1- ATOM 0 H GLU A 437 -5.179 -2.731 1.947 1.00 15.00 H new ATOM 0 HA GLU A 437 -2.264 -2.960 1.759 1.00 15.00 H new ATOM 0 HB2 GLU A 437 -2.630 -4.918 3.213 1.00 15.00 H new ATOM 0 HB3 GLU A 437 -3.223 -3.419 3.898 1.00 15.00 H new ATOM 0 HG2 GLU A 437 -5.527 -4.012 3.305 1.00 15.00 H new ATOM 0 HG3 GLU A 437 -4.975 -5.465 2.494 1.00 15.00 H new ATOM 80 N ARG A 438 -2.287 -4.384 -0.277 1.00 15.00 N ATOM 81 CA ARG A 438 -2.278 -5.239 -1.439 1.00 15.00 C ATOM 82 C ARG A 438 -1.388 -6.427 -1.173 1.00 15.00 C ATOM 83 O ARG A 438 -0.164 -6.329 -1.242 1.00 15.00 O ATOM 84 CB ARG A 438 -1.835 -4.482 -2.694 1.00 15.00 C ATOM 85 CG ARG A 438 -2.772 -3.347 -3.077 1.00 15.00 C ATOM 86 CD ARG A 438 -2.670 -3.014 -4.557 1.00 15.00 C ATOM 87 NE ARG A 438 -3.221 -4.084 -5.392 1.00 15.00 N ATOM 88 CZ ARG A 438 -2.962 -4.235 -6.690 1.00 15.00 C ATOM 89 NH1 ARG A 438 -2.142 -3.402 -7.318 1.00 15.00 N1+ ATOM 90 NH2 ARG A 438 -3.527 -5.224 -7.370 1.00 15.00 N ATOM 0 H ARG A 438 -1.503 -3.734 -0.213 1.00 15.00 H new ATOM 0 HA ARG A 438 -3.294 -5.587 -1.628 1.00 15.00 H new ATOM 0 HB2 ARG A 438 -0.835 -4.079 -2.532 1.00 15.00 H new ATOM 0 HB3 ARG A 438 -1.766 -5.182 -3.526 1.00 15.00 H new ATOM 0 HG2 ARG A 438 -3.798 -3.624 -2.835 1.00 15.00 H new ATOM 0 HG3 ARG A 438 -2.533 -2.462 -2.487 1.00 15.00 H new ATOM 0 HD2 ARG A 438 -3.202 -2.084 -4.758 1.00 15.00 H new ATOM 0 HD3 ARG A 438 -1.626 -2.847 -4.821 1.00 15.00 H new ATOM 0 HE ARG A 438 -3.845 -4.759 -4.950 1.00 15.00 H new ATOM 0 HH11 ARG A 438 -1.703 -2.637 -6.807 1.00 15.00 H new ATOM 0 HH12 ARG A 438 -1.951 -3.527 -8.312 1.00 15.00 H new ATOM 0 HH21 ARG A 438 -4.161 -5.870 -6.899 1.00 15.00 H new ATOM 0 HH22 ARG A 438 -3.328 -5.339 -8.364 1.00 15.00 H new ATOM 104 N LYS A 439 -2.012 -7.535 -0.820 1.00 15.00 N ATOM 105 CA LYS A 439 -1.275 -8.714 -0.435 1.00 15.00 C ATOM 106 C LYS A 439 -0.993 -9.576 -1.644 1.00 15.00 C ATOM 107 O LYS A 439 -1.869 -10.274 -2.153 1.00 15.00 O ATOM 108 CB LYS A 439 -2.024 -9.509 0.637 1.00 15.00 C ATOM 109 CG LYS A 439 -1.244 -10.706 1.171 1.00 15.00 C ATOM 110 CD LYS A 439 0.118 -10.292 1.713 1.00 15.00 C ATOM 111 CE LYS A 439 0.884 -11.480 2.275 1.00 15.00 C ATOM 112 NZ LYS A 439 0.287 -11.988 3.538 1.00 15.00 N1+ ATOM 0 H LYS A 439 -3.026 -7.639 -0.793 1.00 15.00 H new ATOM 0 HA LYS A 439 -0.324 -8.396 -0.007 1.00 15.00 H new ATOM 0 HB2 LYS A 439 -2.265 -8.845 1.467 1.00 15.00 H new ATOM 0 HB3 LYS A 439 -2.970 -9.859 0.223 1.00 15.00 H new ATOM 0 HG2 LYS A 439 -1.818 -11.192 1.960 1.00 15.00 H new ATOM 0 HG3 LYS A 439 -1.112 -11.439 0.375 1.00 15.00 H new ATOM 0 HD2 LYS A 439 0.700 -9.827 0.918 1.00 15.00 H new ATOM 0 HD3 LYS A 439 -0.013 -9.542 2.493 1.00 15.00 H new ATOM 0 HE2 LYS A 439 0.902 -12.281 1.536 1.00 15.00 H new ATOM 0 HE3 LYS A 439 1.919 -11.190 2.456 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 0.898 -12.729 3.937 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 0.200 -11.207 4.219 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 -0.655 -12.384 3.342 1.00 15.00 H new ATOM 126 N THR A 440 0.229 -9.477 -2.121 1.00 15.00 N ATOM 127 CA THR A 440 0.693 -10.321 -3.211 1.00 15.00 C ATOM 128 C THR A 440 1.305 -11.611 -2.664 1.00 15.00 C ATOM 129 O THR A 440 1.881 -11.624 -1.566 1.00 15.00 O ATOM 130 CB THR A 440 1.737 -9.591 -4.083 1.00 15.00 C ATOM 131 OG1 THR A 440 2.849 -9.163 -3.284 1.00 15.00 O ATOM 132 CG2 THR A 440 1.115 -8.387 -4.776 1.00 15.00 C ATOM 0 H THR A 440 0.925 -8.818 -1.772 1.00 15.00 H new ATOM 0 HA THR A 440 -0.172 -10.560 -3.830 1.00 15.00 H new ATOM 0 HB THR A 440 2.089 -10.291 -4.840 1.00 15.00 H new ATOM 0 HG1 THR A 440 2.552 -9.017 -2.362 1.00 15.00 H new ATOM 0 HG21 THR A 440 1.869 -7.888 -5.385 1.00 15.00 H new ATOM 0 HG22 THR A 440 0.295 -8.718 -5.413 1.00 15.00 H new ATOM 0 HG23 THR A 440 0.735 -7.692 -4.027 1.00 15.00 H new ATOM 140 N ALA A 441 1.182 -12.687 -3.442 1.00 15.00 N ATOM 141 CA ALA A 441 1.610 -14.020 -3.023 1.00 15.00 C ATOM 142 C ALA A 441 3.129 -14.136 -2.941 1.00 15.00 C ATOM 143 O ALA A 441 3.664 -15.206 -2.649 1.00 15.00 O ATOM 144 CB ALA A 441 1.052 -15.069 -3.975 1.00 15.00 C ATOM 0 H ALA A 441 0.783 -12.658 -4.380 1.00 15.00 H new ATOM 0 HA ALA A 441 1.217 -14.192 -2.021 1.00 15.00 H new ATOM 0 HB1 ALA A 441 1.376 -16.059 -3.655 1.00 15.00 H new ATOM 0 HB2 ALA A 441 -0.037 -15.024 -3.969 1.00 15.00 H new ATOM 0 HB3 ALA A 441 1.417 -14.876 -4.984 1.00 15.00 H new ATOM 150 N ASP A 442 3.819 -13.034 -3.195 1.00 15.00 N ATOM 151 CA ASP A 442 5.265 -12.972 -3.023 1.00 15.00 C ATOM 152 C ASP A 442 5.602 -12.859 -1.536 1.00 15.00 C ATOM 153 O ASP A 442 6.765 -12.906 -1.130 1.00 15.00 O ATOM 154 CB ASP A 442 5.826 -11.775 -3.801 1.00 15.00 C ATOM 155 CG ASP A 442 7.329 -11.613 -3.654 1.00 15.00 C ATOM 156 OD1 ASP A 442 8.082 -12.391 -4.275 1.00 15.00 O1- ATOM 157 OD2 ASP A 442 7.757 -10.684 -2.938 1.00 15.00 O ATOM 0 H ASP A 442 3.398 -12.165 -3.523 1.00 15.00 H new ATOM 0 HA ASP A 442 5.720 -13.882 -3.413 1.00 15.00 H new ATOM 0 HB2 ASP A 442 5.582 -11.890 -4.857 1.00 15.00 H new ATOM 0 HB3 ASP A 442 5.334 -10.865 -3.458 1.00 15.00 H new ATOM 162 N GLY A 443 4.563 -12.713 -0.724 1.00 15.00 N ATOM 163 CA GLY A 443 4.749 -12.600 0.703 1.00 15.00 C ATOM 164 C GLY A 443 4.952 -11.166 1.123 1.00 15.00 C ATOM 165 O GLY A 443 5.651 -10.887 2.095 1.00 15.00 O ATOM 0 H GLY A 443 3.592 -12.671 -1.033 1.00 15.00 H new ATOM 0 HA2 GLY A 443 3.881 -13.011 1.218 1.00 15.00 H new ATOM 0 HA3 GLY A 443 5.611 -13.194 1.007 1.00 15.00 H new ATOM 169 N LYS A 444 4.351 -10.250 0.378 1.00 15.00 N ATOM 170 CA LYS A 444 4.477 -8.837 0.685 1.00 15.00 C ATOM 171 C LYS A 444 3.172 -8.099 0.423 1.00 15.00 C ATOM 172 O LYS A 444 2.586 -8.196 -0.661 1.00 15.00 O ATOM 173 CB LYS A 444 5.617 -8.188 -0.116 1.00 15.00 C ATOM 174 CG LYS A 444 5.506 -8.352 -1.625 1.00 15.00 C ATOM 175 CD LYS A 444 6.258 -7.250 -2.358 1.00 15.00 C ATOM 176 CE LYS A 444 6.246 -7.461 -3.864 1.00 15.00 C ATOM 177 NZ LYS A 444 7.242 -8.477 -4.291 1.00 15.00 N1+ ATOM 0 H LYS A 444 3.775 -10.460 -0.438 1.00 15.00 H new ATOM 0 HA LYS A 444 4.715 -8.759 1.746 1.00 15.00 H new ATOM 0 HB2 LYS A 444 5.648 -7.124 0.119 1.00 15.00 H new ATOM 0 HB3 LYS A 444 6.564 -8.615 0.214 1.00 15.00 H new ATOM 0 HG2 LYS A 444 5.904 -9.324 -1.918 1.00 15.00 H new ATOM 0 HG3 LYS A 444 4.456 -8.336 -1.918 1.00 15.00 H new ATOM 0 HD2 LYS A 444 5.808 -6.285 -2.123 1.00 15.00 H new ATOM 0 HD3 LYS A 444 7.288 -7.216 -2.004 1.00 15.00 H new ATOM 0 HE2 LYS A 444 5.251 -7.775 -4.178 1.00 15.00 H new ATOM 0 HE3 LYS A 444 6.455 -6.515 -4.364 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 6.864 -9.017 -5.096 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 8.122 -8.002 -4.576 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 7.438 -9.124 -3.501 1.00 15.00 H new ATOM 191 N THR A 445 2.715 -7.383 1.432 1.00 15.00 N ATOM 192 CA THR A 445 1.593 -6.482 1.281 1.00 15.00 C ATOM 193 C THR A 445 2.111 -5.056 1.195 1.00 15.00 C ATOM 194 O THR A 445 3.143 -4.730 1.784 1.00 15.00 O ATOM 195 CB THR A 445 0.583 -6.615 2.450 1.00 15.00 C ATOM 196 OG1 THR A 445 -0.567 -5.793 2.209 1.00 15.00 O ATOM 197 CG2 THR A 445 1.216 -6.222 3.778 1.00 15.00 C ATOM 0 H THR A 445 3.109 -7.410 2.373 1.00 15.00 H new ATOM 0 HA THR A 445 1.062 -6.744 0.366 1.00 15.00 H new ATOM 0 HB THR A 445 0.281 -7.661 2.507 1.00 15.00 H new ATOM 0 HG1 THR A 445 -1.369 -6.355 2.175 1.00 15.00 H new ATOM 0 HG21 THR A 445 0.481 -6.327 4.576 1.00 15.00 H new ATOM 0 HG22 THR A 445 2.068 -6.871 3.981 1.00 15.00 H new ATOM 0 HG23 THR A 445 1.553 -5.187 3.728 1.00 15.00 H new ATOM 205 N TYR A 446 1.420 -4.215 0.448 1.00 15.00 N ATOM 206 CA TYR A 446 1.835 -2.835 0.306 1.00 15.00 C ATOM 207 C TYR A 446 0.618 -1.943 0.278 1.00 15.00 C ATOM 208 O TYR A 446 -0.400 -2.291 -0.322 1.00 15.00 O ATOM 209 CB TYR A 446 2.706 -2.636 -0.944 1.00 15.00 C ATOM 210 CG TYR A 446 2.137 -3.171 -2.246 1.00 15.00 C ATOM 211 CD1 TYR A 446 1.181 -2.461 -2.959 1.00 15.00 C ATOM 212 CD2 TYR A 446 2.601 -4.367 -2.788 1.00 15.00 C ATOM 213 CE1 TYR A 446 0.703 -2.922 -4.168 1.00 15.00 C ATOM 214 CE2 TYR A 446 2.118 -4.839 -3.995 1.00 15.00 C ATOM 215 CZ TYR A 446 1.170 -4.112 -4.680 1.00 15.00 C ATOM 216 OH TYR A 446 0.697 -4.561 -5.893 1.00 15.00 O ATOM 0 H TYR A 446 0.574 -4.462 -0.066 1.00 15.00 H new ATOM 0 HA TYR A 446 2.450 -2.563 1.164 1.00 15.00 H new ATOM 0 HB2 TYR A 446 2.895 -1.569 -1.065 1.00 15.00 H new ATOM 0 HB3 TYR A 446 3.671 -3.113 -0.770 1.00 15.00 H new ATOM 0 HD1 TYR A 446 0.805 -1.531 -2.560 1.00 15.00 H new ATOM 0 HD2 TYR A 446 3.350 -4.935 -2.257 1.00 15.00 H new ATOM 0 HE1 TYR A 446 -0.035 -2.351 -4.712 1.00 15.00 H new ATOM 0 HE2 TYR A 446 2.482 -5.772 -4.398 1.00 15.00 H new ATOM 0 HH TYR A 446 1.125 -5.414 -6.116 1.00 15.00 H new ATOM 226 N TYR A 447 0.720 -0.800 0.926 1.00 15.00 N ATOM 227 CA TYR A 447 -0.418 0.080 1.071 1.00 15.00 C ATOM 228 C TYR A 447 -0.483 1.053 -0.093 1.00 15.00 C ATOM 229 O TYR A 447 0.254 2.030 -0.144 1.00 15.00 O ATOM 230 CB TYR A 447 -0.359 0.820 2.410 1.00 15.00 C ATOM 231 CG TYR A 447 -0.077 -0.100 3.580 1.00 15.00 C ATOM 232 CD1 TYR A 447 -0.855 -1.232 3.805 1.00 15.00 C ATOM 233 CD2 TYR A 447 0.978 0.151 4.449 1.00 15.00 C ATOM 234 CE1 TYR A 447 -0.591 -2.085 4.859 1.00 15.00 C ATOM 235 CE2 TYR A 447 1.247 -0.696 5.510 1.00 15.00 C ATOM 236 CZ TYR A 447 0.460 -1.813 5.710 1.00 15.00 C ATOM 237 OH TYR A 447 0.726 -2.665 6.761 1.00 15.00 O ATOM 0 H TYR A 447 1.579 -0.461 1.359 1.00 15.00 H new ATOM 0 HA TYR A 447 -1.328 -0.519 1.062 1.00 15.00 H new ATOM 0 HB2 TYR A 447 0.415 1.586 2.362 1.00 15.00 H new ATOM 0 HB3 TYR A 447 -1.306 1.333 2.578 1.00 15.00 H new ATOM 0 HD1 TYR A 447 -1.681 -1.448 3.143 1.00 15.00 H new ATOM 0 HD2 TYR A 447 1.598 1.021 4.294 1.00 15.00 H new ATOM 0 HE1 TYR A 447 -1.204 -2.960 5.016 1.00 15.00 H new ATOM 0 HE2 TYR A 447 2.069 -0.484 6.178 1.00 15.00 H new ATOM 0 HH TYR A 447 0.457 -3.576 6.520 1.00 15.00 H new ATOM 247 N TYR A 448 -1.334 0.747 -1.053 1.00 15.00 N ATOM 248 CA TYR A 448 -1.494 1.586 -2.224 1.00 15.00 C ATOM 249 C TYR A 448 -2.567 2.628 -1.950 1.00 15.00 C ATOM 250 O TYR A 448 -3.692 2.289 -1.570 1.00 15.00 O ATOM 251 CB TYR A 448 -1.868 0.734 -3.439 1.00 15.00 C ATOM 252 CG TYR A 448 -1.552 1.389 -4.767 1.00 15.00 C ATOM 253 CD1 TYR A 448 -2.431 2.287 -5.360 1.00 15.00 C ATOM 254 CD2 TYR A 448 -0.364 1.101 -5.429 1.00 15.00 C ATOM 255 CE1 TYR A 448 -2.135 2.880 -6.573 1.00 15.00 C ATOM 256 CE2 TYR A 448 -0.062 1.691 -6.641 1.00 15.00 C ATOM 257 CZ TYR A 448 -0.949 2.578 -7.209 1.00 15.00 C ATOM 258 OH TYR A 448 -0.647 3.165 -8.418 1.00 15.00 O ATOM 0 H TYR A 448 -1.928 -0.082 -1.044 1.00 15.00 H new ATOM 0 HA TYR A 448 -0.553 2.091 -2.442 1.00 15.00 H new ATOM 0 HB2 TYR A 448 -1.340 -0.218 -3.380 1.00 15.00 H new ATOM 0 HB3 TYR A 448 -2.934 0.510 -3.400 1.00 15.00 H new ATOM 0 HD1 TYR A 448 -3.361 2.526 -4.865 1.00 15.00 H new ATOM 0 HD2 TYR A 448 0.334 0.405 -4.989 1.00 15.00 H new ATOM 0 HE1 TYR A 448 -2.829 3.576 -7.020 1.00 15.00 H new ATOM 0 HE2 TYR A 448 0.866 1.457 -7.141 1.00 15.00 H new ATOM 0 HH TYR A 448 0.226 2.844 -8.728 1.00 15.00 H new ATOM 268 N ASN A 449 -2.217 3.889 -2.138 1.00 15.00 N ATOM 269 CA ASN A 449 -3.096 4.987 -1.774 1.00 15.00 C ATOM 270 C ASN A 449 -3.506 5.818 -2.985 1.00 15.00 C ATOM 271 O ASN A 449 -2.673 6.187 -3.813 1.00 15.00 O ATOM 272 CB ASN A 449 -2.400 5.865 -0.742 1.00 15.00 C ATOM 273 CG ASN A 449 -3.085 7.199 -0.566 1.00 15.00 C ATOM 274 OD1 ASN A 449 -2.699 8.184 -1.179 1.00 15.00 O ATOM 275 ND2 ASN A 449 -4.131 7.230 0.239 1.00 15.00 N ATOM 0 H ASN A 449 -1.326 4.179 -2.542 1.00 15.00 H new ATOM 0 HA ASN A 449 -4.008 4.566 -1.351 1.00 15.00 H new ATOM 0 HB2 ASN A 449 -2.373 5.344 0.215 1.00 15.00 H new ATOM 0 HB3 ASN A 449 -1.366 6.028 -1.046 1.00 15.00 H new ATOM 0 HD21 ASN A 449 -4.650 8.099 0.368 1.00 15.00 H new ATOM 0 HD22 ASN A 449 -4.420 6.385 0.732 1.00 15.00 H new ATOM 282 N ASN A 450 -4.795 6.141 -3.052 1.00 15.00 N ATOM 283 CA ASN A 450 -5.350 6.918 -4.159 1.00 15.00 C ATOM 284 C ASN A 450 -5.272 8.425 -3.880 1.00 15.00 C ATOM 285 O ASN A 450 -5.431 9.243 -4.786 1.00 15.00 O ATOM 286 CB ASN A 450 -6.810 6.500 -4.398 1.00 15.00 C ATOM 287 CG ASN A 450 -7.462 7.196 -5.585 1.00 15.00 C ATOM 288 OD1 ASN A 450 -6.705 7.417 -6.648 1.00 15.00 O flip ATOM 289 ND2 ASN A 450 -8.651 7.511 -5.551 1.00 15.00 N flip ATOM 0 H ASN A 450 -5.481 5.874 -2.346 1.00 15.00 H new ATOM 0 HA ASN A 450 -4.759 6.715 -5.052 1.00 15.00 H new ATOM 0 HB2 ASN A 450 -6.848 5.422 -4.555 1.00 15.00 H new ATOM 0 HB3 ASN A 450 -7.391 6.712 -3.500 1.00 15.00 H new ATOM 0 HD21 ASN A 450 -9.204 7.325 -4.714 1.00 15.00 H new ATOM 0 HD22 ASN A 450 -9.084 7.958 -6.359 1.00 15.00 H new ATOM 296 N ARG A 451 -5.019 8.792 -2.627 1.00 15.00 N ATOM 297 CA ARG A 451 -5.006 10.203 -2.235 1.00 15.00 C ATOM 298 C ARG A 451 -3.803 10.929 -2.823 1.00 15.00 C ATOM 299 O ARG A 451 -3.910 12.069 -3.266 1.00 15.00 O ATOM 300 CB ARG A 451 -5.033 10.358 -0.713 1.00 15.00 C ATOM 301 CG ARG A 451 -6.306 9.829 -0.073 1.00 15.00 C ATOM 302 CD ARG A 451 -7.540 10.488 -0.669 1.00 15.00 C ATOM 303 NE ARG A 451 -8.774 9.938 -0.117 1.00 15.00 N ATOM 304 CZ ARG A 451 -9.919 9.847 -0.788 1.00 15.00 C ATOM 305 NH1 ARG A 451 -9.993 10.234 -2.058 1.00 15.00 N1+ ATOM 306 NH2 ARG A 451 -10.991 9.351 -0.190 1.00 15.00 N ATOM 0 H ARG A 451 -4.821 8.139 -1.869 1.00 15.00 H new ATOM 0 HA ARG A 451 -5.910 10.659 -2.639 1.00 15.00 H new ATOM 0 HB2 ARG A 451 -4.177 9.835 -0.287 1.00 15.00 H new ATOM 0 HB3 ARG A 451 -4.920 11.412 -0.461 1.00 15.00 H new ATOM 0 HG2 ARG A 451 -6.364 8.750 -0.213 1.00 15.00 H new ATOM 0 HG3 ARG A 451 -6.278 10.010 1.001 1.00 15.00 H new ATOM 0 HD2 ARG A 451 -7.505 11.561 -0.480 1.00 15.00 H new ATOM 0 HD3 ARG A 451 -7.536 10.354 -1.751 1.00 15.00 H new ATOM 0 HE ARG A 451 -8.757 9.602 0.846 1.00 15.00 H new ATOM 0 HH11 ARG A 451 -9.167 10.605 -2.527 1.00 15.00 H new ATOM 0 HH12 ARG A 451 -10.876 10.160 -2.563 1.00 15.00 H new ATOM 0 HH21 ARG A 451 -10.936 9.041 0.780 1.00 15.00 H new ATOM 0 HH22 ARG A 451 -11.872 9.279 -0.700 1.00 15.00 H new ATOM 320 N THR A 452 -2.659 10.270 -2.808 1.00 15.00 N ATOM 321 CA THR A 452 -1.450 10.804 -3.413 1.00 15.00 C ATOM 322 C THR A 452 -1.008 9.937 -4.592 1.00 15.00 C ATOM 323 O THR A 452 0.003 10.220 -5.242 1.00 15.00 O ATOM 324 CB THR A 452 -0.315 10.922 -2.378 1.00 15.00 C ATOM 325 OG1 THR A 452 -0.342 9.796 -1.491 1.00 15.00 O ATOM 326 CG2 THR A 452 -0.445 12.209 -1.577 1.00 15.00 C ATOM 0 H THR A 452 -2.540 9.353 -2.378 1.00 15.00 H new ATOM 0 HA THR A 452 -1.676 11.804 -3.782 1.00 15.00 H new ATOM 0 HB THR A 452 0.635 10.940 -2.913 1.00 15.00 H new ATOM 0 HG1 THR A 452 0.543 9.676 -1.087 1.00 15.00 H new ATOM 0 HG21 THR A 452 0.367 12.270 -0.853 1.00 15.00 H new ATOM 0 HG22 THR A 452 -0.395 13.064 -2.251 1.00 15.00 H new ATOM 0 HG23 THR A 452 -1.400 12.216 -1.052 1.00 15.00 H new ATOM 334 N ALA A 453 -1.778 8.872 -4.847 1.00 15.00 N ATOM 335 CA ALA A 453 -1.530 7.956 -5.966 1.00 15.00 C ATOM 336 C ALA A 453 -0.193 7.240 -5.809 1.00 15.00 C ATOM 337 O ALA A 453 0.443 6.861 -6.793 1.00 15.00 O ATOM 338 CB ALA A 453 -1.583 8.702 -7.293 1.00 15.00 C ATOM 0 H ALA A 453 -2.590 8.621 -4.283 1.00 15.00 H new ATOM 0 HA ALA A 453 -2.317 7.202 -5.960 1.00 15.00 H new ATOM 0 HB1 ALA A 453 -1.397 8.005 -8.110 1.00 15.00 H new ATOM 0 HB2 ALA A 453 -2.568 9.153 -7.418 1.00 15.00 H new ATOM 0 HB3 ALA A 453 -0.823 9.483 -7.302 1.00 15.00 H new ATOM 344 N GLU A 454 0.211 7.024 -4.572 1.00 15.00 N ATOM 345 CA GLU A 454 1.519 6.458 -4.290 1.00 15.00 C ATOM 346 C GLU A 454 1.399 5.036 -3.768 1.00 15.00 C ATOM 347 O GLU A 454 0.406 4.673 -3.129 1.00 15.00 O ATOM 348 CB GLU A 454 2.259 7.313 -3.258 1.00 15.00 C ATOM 349 CG GLU A 454 1.592 7.331 -1.889 1.00 15.00 C ATOM 350 CD GLU A 454 2.427 8.026 -0.836 1.00 15.00 C ATOM 351 OE1 GLU A 454 3.271 7.352 -0.201 1.00 15.00 O ATOM 352 OE2 GLU A 454 2.237 9.246 -0.631 1.00 15.00 O1- ATOM 0 H GLU A 454 -0.348 7.232 -3.744 1.00 15.00 H new ATOM 0 HA GLU A 454 2.081 6.444 -5.224 1.00 15.00 H new ATOM 0 HB2 GLU A 454 3.277 6.939 -3.152 1.00 15.00 H new ATOM 0 HB3 GLU A 454 2.332 8.335 -3.631 1.00 15.00 H new ATOM 0 HG2 GLU A 454 0.626 7.830 -1.968 1.00 15.00 H new ATOM 0 HG3 GLU A 454 1.396 6.307 -1.572 1.00 15.00 H new ATOM 359 N SER A 455 2.406 4.231 -4.050 1.00 15.00 N ATOM 360 CA SER A 455 2.538 2.941 -3.409 1.00 15.00 C ATOM 361 C SER A 455 3.370 3.102 -2.141 1.00 15.00 C ATOM 362 O SER A 455 4.579 3.334 -2.197 1.00 15.00 O ATOM 363 CB SER A 455 3.161 1.921 -4.368 1.00 15.00 C ATOM 364 OG SER A 455 4.278 2.469 -5.049 1.00 15.00 O ATOM 0 H SER A 455 3.144 4.450 -4.719 1.00 15.00 H new ATOM 0 HA SER A 455 1.553 2.561 -3.137 1.00 15.00 H new ATOM 0 HB2 SER A 455 3.470 1.037 -3.811 1.00 15.00 H new ATOM 0 HB3 SER A 455 2.414 1.596 -5.092 1.00 15.00 H new ATOM 0 HG SER A 455 4.841 2.959 -4.413 1.00 15.00 H new ATOM 370 N THR A 456 2.707 3.046 -1.004 1.00 15.00 N ATOM 371 CA THR A 456 3.345 3.287 0.273 1.00 15.00 C ATOM 372 C THR A 456 3.899 1.992 0.863 1.00 15.00 C ATOM 373 O THR A 456 3.145 1.093 1.243 1.00 15.00 O ATOM 374 CB THR A 456 2.347 3.934 1.256 1.00 15.00 C ATOM 375 OG1 THR A 456 1.735 5.076 0.643 1.00 15.00 O ATOM 376 CG2 THR A 456 3.031 4.358 2.546 1.00 15.00 C ATOM 0 H THR A 456 1.712 2.832 -0.940 1.00 15.00 H new ATOM 0 HA THR A 456 4.178 3.971 0.111 1.00 15.00 H new ATOM 0 HB THR A 456 1.588 3.191 1.501 1.00 15.00 H new ATOM 0 HG1 THR A 456 2.421 5.748 0.445 1.00 15.00 H new ATOM 0 HG21 THR A 456 2.298 4.810 3.215 1.00 15.00 H new ATOM 0 HG22 THR A 456 3.473 3.485 3.027 1.00 15.00 H new ATOM 0 HG23 THR A 456 3.813 5.083 2.322 1.00 15.00 H new ATOM 384 N TRP A 457 5.222 1.892 0.911 1.00 15.00 N ATOM 385 CA TRP A 457 5.883 0.749 1.527 1.00 15.00 C ATOM 386 C TRP A 457 6.289 1.105 2.948 1.00 15.00 C ATOM 387 O TRP A 457 6.864 0.296 3.674 1.00 15.00 O ATOM 388 CB TRP A 457 7.106 0.328 0.708 1.00 15.00 C ATOM 389 CG TRP A 457 6.766 -0.034 -0.703 1.00 15.00 C ATOM 390 CD1 TRP A 457 6.653 0.818 -1.762 1.00 15.00 C ATOM 391 CD2 TRP A 457 6.488 -1.345 -1.210 1.00 15.00 C ATOM 392 NE1 TRP A 457 6.312 0.123 -2.894 1.00 15.00 N ATOM 393 CE2 TRP A 457 6.208 -1.208 -2.582 1.00 15.00 C ATOM 394 CE3 TRP A 457 6.449 -2.618 -0.633 1.00 15.00 C ATOM 395 CZ2 TRP A 457 5.892 -2.299 -3.389 1.00 15.00 C ATOM 396 CZ3 TRP A 457 6.138 -3.700 -1.435 1.00 15.00 C ATOM 397 CH2 TRP A 457 5.861 -3.535 -2.799 1.00 15.00 C ATOM 0 H TRP A 457 5.859 2.591 0.529 1.00 15.00 H new ATOM 0 HA TRP A 457 5.190 -0.092 1.553 1.00 15.00 H new ATOM 0 HB2 TRP A 457 7.832 1.141 0.704 1.00 15.00 H new ATOM 0 HB3 TRP A 457 7.585 -0.524 1.191 1.00 15.00 H new ATOM 0 HD1 TRP A 457 6.809 1.886 -1.716 1.00 15.00 H new ATOM 0 HE1 TRP A 457 6.161 0.530 -3.817 1.00 15.00 H new ATOM 0 HE3 TRP A 457 6.658 -2.753 0.418 1.00 15.00 H new ATOM 0 HZ2 TRP A 457 5.679 -2.175 -4.441 1.00 15.00 H new ATOM 0 HZ3 TRP A 457 6.108 -4.689 -1.003 1.00 15.00 H new ATOM 0 HH2 TRP A 457 5.618 -4.401 -3.398 1.00 15.00 H new ATOM 408 N GLU A 458 5.998 2.341 3.323 1.00 15.00 N ATOM 409 CA GLU A 458 6.229 2.810 4.677 1.00 15.00 C ATOM 410 C GLU A 458 5.117 2.312 5.587 1.00 15.00 C ATOM 411 O GLU A 458 3.940 2.477 5.274 1.00 15.00 O ATOM 412 CB GLU A 458 6.267 4.339 4.709 1.00 15.00 C ATOM 413 CG GLU A 458 7.255 4.946 3.732 1.00 15.00 C ATOM 414 CD GLU A 458 8.641 4.364 3.874 1.00 15.00 C ATOM 415 OE1 GLU A 458 9.299 4.620 4.902 1.00 15.00 O ATOM 416 OE2 GLU A 458 9.082 3.646 2.953 1.00 15.00 O1- ATOM 0 H GLU A 458 5.597 3.042 2.700 1.00 15.00 H new ATOM 0 HA GLU A 458 7.187 2.424 5.024 1.00 15.00 H new ATOM 0 HB2 GLU A 458 5.271 4.723 4.490 1.00 15.00 H new ATOM 0 HB3 GLU A 458 6.520 4.666 5.718 1.00 15.00 H new ATOM 0 HG2 GLU A 458 6.900 4.785 2.714 1.00 15.00 H new ATOM 0 HG3 GLU A 458 7.299 6.024 3.888 1.00 15.00 H new ATOM 423 N LYS A 459 5.490 1.703 6.700 1.00 15.00 N ATOM 424 CA LYS A 459 4.515 1.248 7.680 1.00 15.00 C ATOM 425 C LYS A 459 4.101 2.409 8.587 1.00 15.00 C ATOM 426 O LYS A 459 4.909 2.885 9.387 1.00 15.00 O ATOM 427 CB LYS A 459 5.098 0.105 8.518 1.00 15.00 C ATOM 428 CG LYS A 459 4.146 -0.420 9.582 1.00 15.00 C ATOM 429 CD LYS A 459 2.836 -0.898 8.975 1.00 15.00 C ATOM 430 CE LYS A 459 1.867 -1.374 10.042 1.00 15.00 C ATOM 431 NZ LYS A 459 0.577 -1.816 9.455 1.00 15.00 N1+ ATOM 0 H LYS A 459 6.461 1.512 6.949 1.00 15.00 H new ATOM 0 HA LYS A 459 3.634 0.880 7.154 1.00 15.00 H new ATOM 0 HB2 LYS A 459 5.376 -0.715 7.855 1.00 15.00 H new ATOM 0 HB3 LYS A 459 6.013 0.450 9.000 1.00 15.00 H new ATOM 0 HG2 LYS A 459 4.619 -1.241 10.121 1.00 15.00 H new ATOM 0 HG3 LYS A 459 3.945 0.365 10.310 1.00 15.00 H new ATOM 0 HD2 LYS A 459 2.381 -0.088 8.405 1.00 15.00 H new ATOM 0 HD3 LYS A 459 3.034 -1.709 8.274 1.00 15.00 H new ATOM 0 HE2 LYS A 459 2.315 -2.197 10.599 1.00 15.00 H new ATOM 0 HE3 LYS A 459 1.686 -0.569 10.754 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 0.178 -2.584 10.032 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 -0.088 -1.016 9.436 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 0.736 -2.158 8.486 1.00 15.00 H new ATOM 445 N PRO A 460 2.861 2.920 8.452 1.00 15.00 N ATOM 446 CA PRO A 460 2.357 3.980 9.320 1.00 15.00 C ATOM 447 C PRO A 460 2.024 3.460 10.714 1.00 15.00 C ATOM 448 O PRO A 460 0.877 3.010 10.925 1.00 15.00 O ATOM 449 CB PRO A 460 1.085 4.481 8.618 1.00 15.00 C ATOM 450 CG PRO A 460 1.015 3.764 7.310 1.00 15.00 C ATOM 451 CD PRO A 460 1.863 2.532 7.444 1.00 15.00 C ATOM 0 HA PRO A 460 3.099 4.765 9.465 1.00 15.00 H new ATOM 0 HB2 PRO A 460 0.201 4.275 9.222 1.00 15.00 H new ATOM 0 HB3 PRO A 460 1.124 5.560 8.468 1.00 15.00 H new ATOM 0 HG2 PRO A 460 -0.015 3.500 7.069 1.00 15.00 H new ATOM 0 HG3 PRO A 460 1.379 4.398 6.502 1.00 15.00 H new ATOM 0 HD2 PRO A 460 1.276 1.672 7.768 1.00 15.00 H new ATOM 0 HD3 PRO A 460 2.331 2.260 6.498 1.00 15.00 H new