USER MOD reduce.3.24.130724 H: found=0, std=0, add=219, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 220 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 160:sc= -2.43! USER MOD Set 1.2: A 459 LYS NZ :NH3+ 162:sc= 0.673 (180deg=-0.396) USER MOD Set 2.1: A 449 ASN : amide:sc= 0.0595! C(o=0.41!,f=-17!) USER MOD Set 2.2: A 450 ASN : amide:sc= 0.347 K(o=0.41,f=-4.6!) USER MOD Single : A 436 THR OG1 : rot 180:sc= 0 USER MOD Single : A 439 LYS NZ :NH3+ 135:sc= -0.0411 (180deg=-0.417) USER MOD Single : A 440 THR OG1 : rot -56:sc= 0.805 USER MOD Single : A 444 LYS NZ :NH3+ 167:sc= 0.0105 (180deg=0.00159) USER MOD Single : A 445 THR OG1 : rot 47:sc= 0.35 USER MOD Single : A 446 TYR OH : rot 180:sc= -1.58! USER MOD Single : A 448 TYR OH : rot 180:sc= 0 USER MOD Single : A 452 THR OG1 : rot -173:sc= -1.6! USER MOD Single : A 455 SER OG : rot 30:sc= 0.802 USER MOD Single : A 456 THR OG1 : rot -132:sc= -2.82! USER MOD Single : A 461 GLN : amide:sc= 0 K(o=0,f=-0.63) USER MOD ----------------------------------------------------------------- ATOM 27 N TRP A 435 -0.305 6.651 -0.977 1.00 15.00 N ATOM 28 CA TRP A 435 -0.279 5.218 -0.697 1.00 15.00 C ATOM 29 C TRP A 435 -0.028 4.466 -1.994 1.00 15.00 C ATOM 30 O TRP A 435 -0.883 4.447 -2.879 1.00 15.00 O ATOM 31 CB TRP A 435 -1.600 4.731 -0.066 1.00 15.00 C ATOM 32 CG TRP A 435 -1.992 5.459 1.190 1.00 15.00 C ATOM 33 CD1 TRP A 435 -2.919 6.455 1.297 1.00 15.00 C ATOM 34 CD2 TRP A 435 -1.477 5.249 2.514 1.00 15.00 C ATOM 35 NE1 TRP A 435 -3.001 6.889 2.598 1.00 15.00 N ATOM 36 CE2 TRP A 435 -2.125 6.168 3.364 1.00 15.00 C ATOM 37 CE3 TRP A 435 -0.524 4.383 3.065 1.00 15.00 C ATOM 38 CZ2 TRP A 435 -1.850 6.246 4.727 1.00 15.00 C ATOM 39 CZ3 TRP A 435 -0.250 4.465 4.420 1.00 15.00 C ATOM 40 CH2 TRP A 435 -0.910 5.391 5.237 1.00 15.00 C ATOM 0 HA TRP A 435 0.520 5.025 0.019 1.00 15.00 H new ATOM 0 HB2 TRP A 435 -2.400 4.838 -0.799 1.00 15.00 H new ATOM 0 HB3 TRP A 435 -1.512 3.668 0.157 1.00 15.00 H new ATOM 0 HD1 TRP A 435 -3.504 6.846 0.477 1.00 15.00 H new ATOM 0 HE1 TRP A 435 -3.615 7.629 2.938 1.00 15.00 H new ATOM 0 HE3 TRP A 435 -0.012 3.663 2.444 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 -2.361 6.957 5.360 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 0.485 3.803 4.854 1.00 15.00 H new ATOM 0 HH2 TRP A 435 -0.673 5.432 6.290 1.00 15.00 H new ATOM 51 N THR A 436 1.144 3.858 -2.113 1.00 15.00 N ATOM 52 CA THR A 436 1.501 3.157 -3.333 1.00 15.00 C ATOM 53 C THR A 436 1.073 1.707 -3.276 1.00 15.00 C ATOM 54 O THR A 436 1.690 0.900 -2.576 1.00 15.00 O ATOM 55 CB THR A 436 3.019 3.209 -3.610 1.00 15.00 C ATOM 56 OG1 THR A 436 3.412 4.557 -3.895 1.00 15.00 O ATOM 57 CG2 THR A 436 3.403 2.290 -4.777 1.00 15.00 C ATOM 0 H THR A 436 1.857 3.837 -1.384 1.00 15.00 H new ATOM 0 HA THR A 436 0.976 3.668 -4.140 1.00 15.00 H new ATOM 0 HB THR A 436 3.542 2.858 -2.720 1.00 15.00 H new ATOM 0 HG1 THR A 436 4.376 4.587 -4.069 1.00 15.00 H new ATOM 0 HG21 THR A 436 4.478 2.348 -4.948 1.00 15.00 H new ATOM 0 HG22 THR A 436 3.129 1.263 -4.537 1.00 15.00 H new ATOM 0 HG23 THR A 436 2.875 2.605 -5.677 1.00 15.00 H new ATOM 65 N GLU A 437 0.012 1.401 -4.016 1.00 15.00 N ATOM 66 CA GLU A 437 -0.388 0.029 -4.249 1.00 15.00 C ATOM 67 C GLU A 437 0.312 -0.470 -5.496 1.00 15.00 C ATOM 68 O GLU A 437 -0.139 -0.231 -6.618 1.00 15.00 O ATOM 69 CB GLU A 437 -1.907 -0.101 -4.436 1.00 15.00 C ATOM 70 CG GLU A 437 -2.344 -1.501 -4.860 1.00 15.00 C ATOM 71 CD GLU A 437 -3.805 -1.589 -5.271 1.00 15.00 C ATOM 72 OE1 GLU A 437 -4.397 -0.548 -5.635 1.00 15.00 O1- ATOM 73 OE2 GLU A 437 -4.368 -2.706 -5.239 1.00 15.00 O ATOM 0 H GLU A 437 -0.586 2.095 -4.465 1.00 15.00 H new ATOM 0 HA GLU A 437 -0.110 -0.564 -3.378 1.00 15.00 H new ATOM 0 HB2 GLU A 437 -2.405 0.161 -3.502 1.00 15.00 H new ATOM 0 HB3 GLU A 437 -2.237 0.618 -5.186 1.00 15.00 H new ATOM 0 HG2 GLU A 437 -1.722 -1.829 -5.692 1.00 15.00 H new ATOM 0 HG3 GLU A 437 -2.166 -2.192 -4.036 1.00 15.00 H new ATOM 80 N ARG A 438 1.457 -1.092 -5.304 1.00 15.00 N ATOM 81 CA ARG A 438 2.189 -1.653 -6.413 1.00 15.00 C ATOM 82 C ARG A 438 1.971 -3.149 -6.441 1.00 15.00 C ATOM 83 O ARG A 438 2.178 -3.840 -5.440 1.00 15.00 O ATOM 84 CB ARG A 438 3.676 -1.325 -6.309 1.00 15.00 C ATOM 85 CG ARG A 438 4.474 -1.773 -7.518 1.00 15.00 C ATOM 86 CD ARG A 438 5.942 -1.426 -7.368 1.00 15.00 C ATOM 87 NE ARG A 438 6.724 -1.842 -8.527 1.00 15.00 N ATOM 88 CZ ARG A 438 7.929 -2.399 -8.447 1.00 15.00 C ATOM 89 NH1 ARG A 438 8.489 -2.615 -7.260 1.00 15.00 N1+ ATOM 90 NH2 ARG A 438 8.570 -2.746 -9.554 1.00 15.00 N ATOM 0 H ARG A 438 1.897 -1.220 -4.393 1.00 15.00 H new ATOM 0 HA ARG A 438 1.823 -1.216 -7.342 1.00 15.00 H new ATOM 0 HB2 ARG A 438 3.796 -0.249 -6.181 1.00 15.00 H new ATOM 0 HB3 ARG A 438 4.084 -1.799 -5.417 1.00 15.00 H new ATOM 0 HG2 ARG A 438 4.364 -2.849 -7.650 1.00 15.00 H new ATOM 0 HG3 ARG A 438 4.076 -1.299 -8.415 1.00 15.00 H new ATOM 0 HD2 ARG A 438 6.047 -0.350 -7.227 1.00 15.00 H new ATOM 0 HD3 ARG A 438 6.338 -1.905 -6.473 1.00 15.00 H new ATOM 0 HE ARG A 438 6.323 -1.697 -9.454 1.00 15.00 H new ATOM 0 HH11 ARG A 438 7.994 -2.353 -6.407 1.00 15.00 H new ATOM 0 HH12 ARG A 438 9.413 -3.042 -7.202 1.00 15.00 H new ATOM 0 HH21 ARG A 438 8.139 -2.586 -10.464 1.00 15.00 H new ATOM 0 HH22 ARG A 438 9.494 -3.173 -9.495 1.00 15.00 H new ATOM 104 N LYS A 439 1.546 -3.643 -7.583 1.00 15.00 N ATOM 105 CA LYS A 439 1.219 -5.042 -7.723 1.00 15.00 C ATOM 106 C LYS A 439 2.444 -5.831 -8.150 1.00 15.00 C ATOM 107 O LYS A 439 2.958 -5.661 -9.257 1.00 15.00 O ATOM 108 CB LYS A 439 0.082 -5.222 -8.732 1.00 15.00 C ATOM 109 CG LYS A 439 -0.366 -6.663 -8.917 1.00 15.00 C ATOM 110 CD LYS A 439 -1.526 -6.760 -9.897 1.00 15.00 C ATOM 111 CE LYS A 439 -2.752 -6.014 -9.390 1.00 15.00 C ATOM 112 NZ LYS A 439 -3.394 -6.699 -8.236 1.00 15.00 N1+ ATOM 0 H LYS A 439 1.419 -3.092 -8.432 1.00 15.00 H new ATOM 0 HA LYS A 439 0.886 -5.422 -6.757 1.00 15.00 H new ATOM 0 HB2 LYS A 439 -0.772 -4.626 -8.410 1.00 15.00 H new ATOM 0 HB3 LYS A 439 0.401 -4.826 -9.696 1.00 15.00 H new ATOM 0 HG2 LYS A 439 0.470 -7.262 -9.279 1.00 15.00 H new ATOM 0 HG3 LYS A 439 -0.664 -7.080 -7.955 1.00 15.00 H new ATOM 0 HD2 LYS A 439 -1.224 -6.351 -10.861 1.00 15.00 H new ATOM 0 HD3 LYS A 439 -1.779 -7.808 -10.060 1.00 15.00 H new ATOM 0 HE2 LYS A 439 -2.464 -5.005 -9.096 1.00 15.00 H new ATOM 0 HE3 LYS A 439 -3.475 -5.916 -10.200 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 -3.625 -6.000 -7.502 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 -4.266 -7.169 -8.553 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 -2.741 -7.408 -7.846 1.00 15.00 H new ATOM 126 N THR A 440 2.923 -6.665 -7.251 1.00 15.00 N ATOM 127 CA THR A 440 4.014 -7.569 -7.572 1.00 15.00 C ATOM 128 C THR A 440 3.469 -8.889 -8.115 1.00 15.00 C ATOM 129 O THR A 440 2.371 -9.321 -7.744 1.00 15.00 O ATOM 130 CB THR A 440 4.900 -7.855 -6.344 1.00 15.00 C ATOM 131 OG1 THR A 440 4.106 -8.381 -5.270 1.00 15.00 O ATOM 132 CG2 THR A 440 5.612 -6.594 -5.883 1.00 15.00 C ATOM 0 H THR A 440 2.577 -6.738 -6.294 1.00 15.00 H new ATOM 0 HA THR A 440 4.624 -7.079 -8.331 1.00 15.00 H new ATOM 0 HB THR A 440 5.649 -8.592 -6.633 1.00 15.00 H new ATOM 0 HG1 THR A 440 3.379 -7.757 -5.065 1.00 15.00 H new ATOM 0 HG21 THR A 440 6.231 -6.822 -5.015 1.00 15.00 H new ATOM 0 HG22 THR A 440 6.242 -6.217 -6.689 1.00 15.00 H new ATOM 0 HG23 THR A 440 4.875 -5.838 -5.614 1.00 15.00 H new ATOM 140 N ALA A 441 4.249 -9.520 -8.991 1.00 15.00 N ATOM 141 CA ALA A 441 3.837 -10.741 -9.684 1.00 15.00 C ATOM 142 C ALA A 441 3.666 -11.917 -8.728 1.00 15.00 C ATOM 143 O ALA A 441 3.232 -12.997 -9.131 1.00 15.00 O ATOM 144 CB ALA A 441 4.847 -11.088 -10.767 1.00 15.00 C ATOM 0 H ALA A 441 5.185 -9.200 -9.241 1.00 15.00 H new ATOM 0 HA ALA A 441 2.864 -10.549 -10.137 1.00 15.00 H new ATOM 0 HB1 ALA A 441 4.534 -11.998 -11.279 1.00 15.00 H new ATOM 0 HB2 ALA A 441 4.906 -10.270 -11.485 1.00 15.00 H new ATOM 0 HB3 ALA A 441 5.826 -11.245 -10.315 1.00 15.00 H new ATOM 150 N ASP A 442 3.998 -11.702 -7.462 1.00 15.00 N ATOM 151 CA ASP A 442 3.813 -12.721 -6.436 1.00 15.00 C ATOM 152 C ASP A 442 2.342 -12.796 -6.036 1.00 15.00 C ATOM 153 O ASP A 442 1.927 -13.678 -5.282 1.00 15.00 O ATOM 154 CB ASP A 442 4.688 -12.406 -5.217 1.00 15.00 C ATOM 155 CG ASP A 442 4.787 -13.571 -4.250 1.00 15.00 C ATOM 156 OD1 ASP A 442 5.300 -14.637 -4.656 1.00 15.00 O ATOM 157 OD2 ASP A 442 4.378 -13.426 -3.080 1.00 15.00 O1- ATOM 0 H ASP A 442 4.398 -10.828 -7.120 1.00 15.00 H new ATOM 0 HA ASP A 442 4.114 -13.689 -6.836 1.00 15.00 H new ATOM 0 HB2 ASP A 442 5.688 -12.133 -5.554 1.00 15.00 H new ATOM 0 HB3 ASP A 442 4.280 -11.540 -4.696 1.00 15.00 H new ATOM 162 N GLY A 443 1.553 -11.867 -6.566 1.00 15.00 N ATOM 163 CA GLY A 443 0.139 -11.821 -6.262 1.00 15.00 C ATOM 164 C GLY A 443 -0.140 -10.963 -5.052 1.00 15.00 C ATOM 165 O GLY A 443 -1.125 -11.171 -4.339 1.00 15.00 O ATOM 0 H GLY A 443 1.874 -11.140 -7.206 1.00 15.00 H new ATOM 0 HA2 GLY A 443 -0.406 -11.429 -7.121 1.00 15.00 H new ATOM 0 HA3 GLY A 443 -0.229 -12.832 -6.085 1.00 15.00 H new ATOM 169 N LYS A 444 0.727 -9.988 -4.824 1.00 15.00 N ATOM 170 CA LYS A 444 0.632 -9.156 -3.639 1.00 15.00 C ATOM 171 C LYS A 444 0.745 -7.679 -3.981 1.00 15.00 C ATOM 172 O LYS A 444 1.747 -7.229 -4.545 1.00 15.00 O ATOM 173 CB LYS A 444 1.718 -9.547 -2.638 1.00 15.00 C ATOM 174 CG LYS A 444 1.530 -10.940 -2.064 1.00 15.00 C ATOM 175 CD LYS A 444 2.726 -11.368 -1.238 1.00 15.00 C ATOM 176 CE LYS A 444 2.532 -12.762 -0.670 1.00 15.00 C ATOM 177 NZ LYS A 444 3.765 -13.264 -0.015 1.00 15.00 N1+ ATOM 0 H LYS A 444 1.503 -9.755 -5.444 1.00 15.00 H new ATOM 0 HA LYS A 444 -0.349 -9.320 -3.193 1.00 15.00 H new ATOM 0 HB2 LYS A 444 2.691 -9.491 -3.127 1.00 15.00 H new ATOM 0 HB3 LYS A 444 1.729 -8.824 -1.823 1.00 15.00 H new ATOM 0 HG2 LYS A 444 0.633 -10.961 -1.445 1.00 15.00 H new ATOM 0 HG3 LYS A 444 1.374 -11.651 -2.876 1.00 15.00 H new ATOM 0 HD2 LYS A 444 3.624 -11.346 -1.855 1.00 15.00 H new ATOM 0 HD3 LYS A 444 2.881 -10.660 -0.424 1.00 15.00 H new ATOM 0 HE2 LYS A 444 1.715 -12.750 0.052 1.00 15.00 H new ATOM 0 HE3 LYS A 444 2.241 -13.444 -1.469 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 3.540 -14.110 0.547 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 4.469 -13.507 -0.741 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 4.151 -12.527 0.609 1.00 15.00 H new ATOM 191 N THR A 445 -0.293 -6.939 -3.643 1.00 15.00 N ATOM 192 CA THR A 445 -0.274 -5.494 -3.762 1.00 15.00 C ATOM 193 C THR A 445 0.242 -4.884 -2.473 1.00 15.00 C ATOM 194 O THR A 445 -0.457 -4.889 -1.459 1.00 15.00 O ATOM 195 CB THR A 445 -1.678 -4.937 -4.036 1.00 15.00 C ATOM 196 OG1 THR A 445 -2.622 -5.560 -3.156 1.00 15.00 O ATOM 197 CG2 THR A 445 -2.089 -5.165 -5.475 1.00 15.00 C ATOM 0 H THR A 445 -1.167 -7.319 -3.281 1.00 15.00 H new ATOM 0 HA THR A 445 0.377 -5.237 -4.597 1.00 15.00 H new ATOM 0 HB THR A 445 -1.660 -3.862 -3.857 1.00 15.00 H new ATOM 0 HG1 THR A 445 -2.266 -5.563 -2.243 1.00 15.00 H new ATOM 0 HG21 THR A 445 -3.088 -4.759 -5.637 1.00 15.00 H new ATOM 0 HG22 THR A 445 -1.383 -4.666 -6.139 1.00 15.00 H new ATOM 0 HG23 THR A 445 -2.093 -6.234 -5.687 1.00 15.00 H new ATOM 205 N TYR A 446 1.461 -4.379 -2.496 1.00 15.00 N ATOM 206 CA TYR A 446 2.018 -3.783 -1.304 1.00 15.00 C ATOM 207 C TYR A 446 1.823 -2.292 -1.328 1.00 15.00 C ATOM 208 O TYR A 446 2.209 -1.628 -2.287 1.00 15.00 O ATOM 209 CB TYR A 446 3.499 -4.122 -1.133 1.00 15.00 C ATOM 210 CG TYR A 446 4.475 -3.465 -2.092 1.00 15.00 C ATOM 211 CD1 TYR A 446 4.692 -3.968 -3.369 1.00 15.00 C ATOM 212 CD2 TYR A 446 5.212 -2.355 -1.694 1.00 15.00 C ATOM 213 CE1 TYR A 446 5.613 -3.384 -4.218 1.00 15.00 C ATOM 214 CE2 TYR A 446 6.128 -1.763 -2.539 1.00 15.00 C ATOM 215 CZ TYR A 446 6.328 -2.280 -3.798 1.00 15.00 C ATOM 216 OH TYR A 446 7.253 -1.700 -4.637 1.00 15.00 O ATOM 0 H TYR A 446 2.072 -4.370 -3.312 1.00 15.00 H new ATOM 0 HA TYR A 446 1.487 -4.201 -0.449 1.00 15.00 H new ATOM 0 HB2 TYR A 446 3.792 -3.855 -0.117 1.00 15.00 H new ATOM 0 HB3 TYR A 446 3.611 -5.202 -1.224 1.00 15.00 H new ATOM 0 HD1 TYR A 446 4.132 -4.829 -3.703 1.00 15.00 H new ATOM 0 HD2 TYR A 446 5.065 -1.948 -0.704 1.00 15.00 H new ATOM 0 HE1 TYR A 446 5.773 -3.790 -5.206 1.00 15.00 H new ATOM 0 HE2 TYR A 446 6.686 -0.897 -2.213 1.00 15.00 H new ATOM 0 HH TYR A 446 7.666 -0.933 -4.188 1.00 15.00 H new ATOM 226 N TYR A 447 1.206 -1.772 -0.284 1.00 15.00 N ATOM 227 CA TYR A 447 1.069 -0.345 -0.149 1.00 15.00 C ATOM 228 C TYR A 447 2.188 0.186 0.725 1.00 15.00 C ATOM 229 O TYR A 447 2.061 0.243 1.942 1.00 15.00 O ATOM 230 CB TYR A 447 -0.282 0.039 0.468 1.00 15.00 C ATOM 231 CG TYR A 447 -1.505 -0.425 -0.302 1.00 15.00 C ATOM 232 CD1 TYR A 447 -1.751 -1.776 -0.525 1.00 15.00 C ATOM 233 CD2 TYR A 447 -2.424 0.494 -0.787 1.00 15.00 C ATOM 234 CE1 TYR A 447 -2.872 -2.196 -1.210 1.00 15.00 C ATOM 235 CE2 TYR A 447 -3.554 0.080 -1.467 1.00 15.00 C ATOM 236 CZ TYR A 447 -3.769 -1.267 -1.674 1.00 15.00 C ATOM 237 OH TYR A 447 -4.888 -1.689 -2.341 1.00 15.00 O ATOM 0 H TYR A 447 0.796 -2.317 0.475 1.00 15.00 H new ATOM 0 HA TYR A 447 1.122 0.094 -1.145 1.00 15.00 H new ATOM 0 HB2 TYR A 447 -0.331 -0.371 1.477 1.00 15.00 H new ATOM 0 HB3 TYR A 447 -0.324 1.124 0.563 1.00 15.00 H new ATOM 0 HD1 TYR A 447 -1.051 -2.510 -0.155 1.00 15.00 H new ATOM 0 HD2 TYR A 447 -2.254 1.549 -0.631 1.00 15.00 H new ATOM 0 HE1 TYR A 447 -3.043 -3.249 -1.380 1.00 15.00 H new ATOM 0 HE2 TYR A 447 -4.264 0.806 -1.834 1.00 15.00 H new ATOM 0 HH TYR A 447 -5.565 -0.981 -2.325 1.00 15.00 H new ATOM 247 N TYR A 448 3.296 0.537 0.107 1.00 15.00 N ATOM 248 CA TYR A 448 4.366 1.215 0.828 1.00 15.00 C ATOM 249 C TYR A 448 4.163 2.721 0.763 1.00 15.00 C ATOM 250 O TYR A 448 3.978 3.294 -0.313 1.00 15.00 O ATOM 251 CB TYR A 448 5.743 0.835 0.265 1.00 15.00 C ATOM 252 CG TYR A 448 6.877 1.729 0.744 1.00 15.00 C ATOM 253 CD1 TYR A 448 7.080 1.992 2.100 1.00 15.00 C ATOM 254 CD2 TYR A 448 7.743 2.314 -0.169 1.00 15.00 C ATOM 255 CE1 TYR A 448 8.113 2.817 2.521 1.00 15.00 C ATOM 256 CE2 TYR A 448 8.774 3.134 0.244 1.00 15.00 C ATOM 257 CZ TYR A 448 8.955 3.382 1.588 1.00 15.00 C ATOM 258 OH TYR A 448 9.987 4.194 2.004 1.00 15.00 O ATOM 0 H TYR A 448 3.484 0.369 -0.881 1.00 15.00 H new ATOM 0 HA TYR A 448 4.332 0.895 1.870 1.00 15.00 H new ATOM 0 HB2 TYR A 448 5.965 -0.196 0.542 1.00 15.00 H new ATOM 0 HB3 TYR A 448 5.701 0.871 -0.824 1.00 15.00 H new ATOM 0 HD1 TYR A 448 6.423 1.547 2.832 1.00 15.00 H new ATOM 0 HD2 TYR A 448 7.608 2.124 -1.224 1.00 15.00 H new ATOM 0 HE1 TYR A 448 8.256 3.015 3.573 1.00 15.00 H new ATOM 0 HE2 TYR A 448 9.436 3.580 -0.483 1.00 15.00 H new ATOM 0 HH TYR A 448 10.488 4.512 1.224 1.00 15.00 H new ATOM 268 N ASN A 449 4.180 3.346 1.929 1.00 15.00 N ATOM 269 CA ASN A 449 4.029 4.784 2.026 1.00 15.00 C ATOM 270 C ASN A 449 5.065 5.354 2.987 1.00 15.00 C ATOM 271 O ASN A 449 5.365 4.755 4.026 1.00 15.00 O ATOM 272 CB ASN A 449 2.620 5.132 2.509 1.00 15.00 C ATOM 273 CG ASN A 449 2.271 6.603 2.332 1.00 15.00 C ATOM 274 OD1 ASN A 449 3.131 7.469 2.317 1.00 15.00 O ATOM 275 ND2 ASN A 449 0.995 6.895 2.206 1.00 15.00 N ATOM 0 H ASN A 449 4.298 2.874 2.826 1.00 15.00 H new ATOM 0 HA ASN A 449 4.183 5.222 1.040 1.00 15.00 H new ATOM 0 HB2 ASN A 449 1.896 4.526 1.964 1.00 15.00 H new ATOM 0 HB3 ASN A 449 2.529 4.868 3.563 1.00 15.00 H new ATOM 0 HD21 ASN A 449 0.703 7.866 2.092 1.00 15.00 H new ATOM 0 HD22 ASN A 449 0.298 6.151 2.222 1.00 15.00 H new ATOM 282 N ASN A 450 5.551 6.544 2.659 1.00 15.00 N ATOM 283 CA ASN A 450 6.576 7.217 3.437 1.00 15.00 C ATOM 284 C ASN A 450 5.927 8.001 4.565 1.00 15.00 C ATOM 285 O ASN A 450 6.605 8.628 5.376 1.00 15.00 O ATOM 286 CB ASN A 450 7.402 8.159 2.550 1.00 15.00 C ATOM 287 CG ASN A 450 6.561 9.225 1.863 1.00 15.00 C ATOM 288 OD1 ASN A 450 5.413 8.990 1.488 1.00 15.00 O ATOM 289 ND2 ASN A 450 7.122 10.408 1.702 1.00 15.00 N ATOM 0 H ASN A 450 5.242 7.070 1.841 1.00 15.00 H new ATOM 0 HA ASN A 450 7.246 6.466 3.855 1.00 15.00 H new ATOM 0 HB2 ASN A 450 8.166 8.644 3.158 1.00 15.00 H new ATOM 0 HB3 ASN A 450 7.922 7.572 1.793 1.00 15.00 H new ATOM 0 HD21 ASN A 450 6.602 11.163 1.255 1.00 15.00 H new ATOM 0 HD22 ASN A 450 8.076 10.568 2.025 1.00 15.00 H new ATOM 296 N ARG A 451 4.597 7.966 4.596 1.00 15.00 N ATOM 297 CA ARG A 451 3.839 8.558 5.700 1.00 15.00 C ATOM 298 C ARG A 451 4.222 7.903 7.018 1.00 15.00 C ATOM 299 O ARG A 451 4.448 8.580 8.021 1.00 15.00 O ATOM 300 CB ARG A 451 2.329 8.426 5.485 1.00 15.00 C ATOM 301 CG ARG A 451 1.775 9.313 4.380 1.00 15.00 C ATOM 302 CD ARG A 451 1.999 10.790 4.663 1.00 15.00 C ATOM 303 NE ARG A 451 1.362 11.636 3.654 1.00 15.00 N ATOM 304 CZ ARG A 451 1.739 12.880 3.364 1.00 15.00 C ATOM 305 NH1 ARG A 451 2.752 13.449 4.008 1.00 15.00 N1+ ATOM 306 NH2 ARG A 451 1.093 13.559 2.426 1.00 15.00 N ATOM 0 H ARG A 451 4.021 7.536 3.872 1.00 15.00 H new ATOM 0 HA ARG A 451 4.089 9.619 5.732 1.00 15.00 H new ATOM 0 HB2 ARG A 451 2.096 7.387 5.252 1.00 15.00 H new ATOM 0 HB3 ARG A 451 1.818 8.666 6.418 1.00 15.00 H new ATOM 0 HG2 ARG A 451 2.248 9.050 3.434 1.00 15.00 H new ATOM 0 HG3 ARG A 451 0.708 9.124 4.266 1.00 15.00 H new ATOM 0 HD2 ARG A 451 1.602 11.036 5.648 1.00 15.00 H new ATOM 0 HD3 ARG A 451 3.069 10.997 4.689 1.00 15.00 H new ATOM 0 HE ARG A 451 0.574 11.246 3.136 1.00 15.00 H new ATOM 0 HH11 ARG A 451 3.250 12.933 4.733 1.00 15.00 H new ATOM 0 HH12 ARG A 451 3.032 14.402 3.777 1.00 15.00 H new ATOM 0 HH21 ARG A 451 0.312 13.128 1.931 1.00 15.00 H new ATOM 0 HH22 ARG A 451 1.377 14.512 2.199 1.00 15.00 H new ATOM 320 N THR A 452 4.257 6.582 7.015 1.00 15.00 N ATOM 321 CA THR A 452 4.627 5.827 8.197 1.00 15.00 C ATOM 322 C THR A 452 5.858 4.957 7.945 1.00 15.00 C ATOM 323 O THR A 452 6.330 4.276 8.854 1.00 15.00 O ATOM 324 CB THR A 452 3.453 4.941 8.647 1.00 15.00 C ATOM 325 OG1 THR A 452 2.832 4.347 7.495 1.00 15.00 O ATOM 326 CG2 THR A 452 2.425 5.747 9.427 1.00 15.00 C ATOM 0 H THR A 452 4.032 6.008 6.202 1.00 15.00 H new ATOM 0 HA THR A 452 4.871 6.542 8.983 1.00 15.00 H new ATOM 0 HB THR A 452 3.841 4.161 9.302 1.00 15.00 H new ATOM 0 HG1 THR A 452 2.020 3.872 7.769 1.00 15.00 H new ATOM 0 HG21 THR A 452 1.607 5.095 9.732 1.00 15.00 H new ATOM 0 HG22 THR A 452 2.895 6.178 10.311 1.00 15.00 H new ATOM 0 HG23 THR A 452 2.036 6.547 8.797 1.00 15.00 H new ATOM 334 N LEU A 453 6.376 4.991 6.704 1.00 15.00 N ATOM 335 CA LEU A 453 7.439 4.071 6.269 1.00 15.00 C ATOM 336 C LEU A 453 6.948 2.635 6.351 1.00 15.00 C ATOM 337 O LEU A 453 7.734 1.687 6.408 1.00 15.00 O ATOM 338 CB LEU A 453 8.720 4.249 7.096 1.00 15.00 C ATOM 339 CG LEU A 453 9.717 5.270 6.544 1.00 15.00 C ATOM 340 CD1 LEU A 453 10.303 4.769 5.234 1.00 15.00 C ATOM 341 CD2 LEU A 453 9.048 6.611 6.325 1.00 15.00 C ATOM 0 H LEU A 453 6.074 5.648 5.984 1.00 15.00 H new ATOM 0 HA LEU A 453 7.685 4.308 5.234 1.00 15.00 H new ATOM 0 HB2 LEU A 453 8.442 4.547 8.107 1.00 15.00 H new ATOM 0 HB3 LEU A 453 9.220 3.283 7.174 1.00 15.00 H new ATOM 0 HG LEU A 453 10.517 5.396 7.274 1.00 15.00 H new ATOM 0 HD11 LEU A 453 11.012 5.502 4.848 1.00 15.00 H new ATOM 0 HD12 LEU A 453 10.816 3.822 5.403 1.00 15.00 H new ATOM 0 HD13 LEU A 453 9.502 4.623 4.509 1.00 15.00 H new ATOM 0 HD21 LEU A 453 9.776 7.321 5.932 1.00 15.00 H new ATOM 0 HD22 LEU A 453 8.231 6.498 5.613 1.00 15.00 H new ATOM 0 HD23 LEU A 453 8.655 6.981 7.272 1.00 15.00 H new ATOM 353 N GLU A 454 5.639 2.493 6.269 1.00 15.00 N ATOM 354 CA GLU A 454 4.991 1.210 6.450 1.00 15.00 C ATOM 355 C GLU A 454 4.451 0.688 5.140 1.00 15.00 C ATOM 356 O GLU A 454 4.042 1.458 4.267 1.00 15.00 O ATOM 357 CB GLU A 454 3.848 1.329 7.458 1.00 15.00 C ATOM 358 CG GLU A 454 4.296 1.240 8.903 1.00 15.00 C ATOM 359 CD GLU A 454 4.935 -0.096 9.221 1.00 15.00 C ATOM 360 OE1 GLU A 454 4.272 -1.141 9.031 1.00 15.00 O ATOM 361 OE2 GLU A 454 6.099 -0.115 9.668 1.00 15.00 O1- ATOM 0 H GLU A 454 4.997 3.262 6.076 1.00 15.00 H new ATOM 0 HA GLU A 454 5.737 0.510 6.827 1.00 15.00 H new ATOM 0 HB2 GLU A 454 3.337 2.279 7.304 1.00 15.00 H new ATOM 0 HB3 GLU A 454 3.121 0.541 7.263 1.00 15.00 H new ATOM 0 HG2 GLU A 454 5.007 2.040 9.112 1.00 15.00 H new ATOM 0 HG3 GLU A 454 3.439 1.396 9.558 1.00 15.00 H new ATOM 368 N SER A 455 4.443 -0.620 5.019 1.00 15.00 N ATOM 369 CA SER A 455 3.841 -1.274 3.888 1.00 15.00 C ATOM 370 C SER A 455 2.626 -2.070 4.352 1.00 15.00 C ATOM 371 O SER A 455 2.741 -2.989 5.164 1.00 15.00 O ATOM 372 CB SER A 455 4.863 -2.177 3.190 1.00 15.00 C ATOM 373 OG SER A 455 5.448 -3.102 4.096 1.00 15.00 O ATOM 0 H SER A 455 4.854 -1.256 5.702 1.00 15.00 H new ATOM 0 HA SER A 455 3.512 -0.527 3.166 1.00 15.00 H new ATOM 0 HB2 SER A 455 4.377 -2.719 2.379 1.00 15.00 H new ATOM 0 HB3 SER A 455 5.644 -1.564 2.740 1.00 15.00 H new ATOM 0 HG SER A 455 4.803 -3.323 4.800 1.00 15.00 H new ATOM 379 N THR A 456 1.464 -1.677 3.874 1.00 15.00 N ATOM 380 CA THR A 456 0.233 -2.367 4.186 1.00 15.00 C ATOM 381 C THR A 456 -0.136 -3.266 3.014 1.00 15.00 C ATOM 382 O THR A 456 -0.234 -2.803 1.883 1.00 15.00 O ATOM 383 CB THR A 456 -0.909 -1.366 4.470 1.00 15.00 C ATOM 384 OG1 THR A 456 -1.112 -0.512 3.338 1.00 15.00 O ATOM 385 CG2 THR A 456 -0.588 -0.512 5.690 1.00 15.00 C ATOM 0 H THR A 456 1.348 -0.871 3.259 1.00 15.00 H new ATOM 0 HA THR A 456 0.378 -2.966 5.085 1.00 15.00 H new ATOM 0 HB THR A 456 -1.817 -1.937 4.665 1.00 15.00 H new ATOM 0 HG1 THR A 456 -1.160 0.420 3.636 1.00 15.00 H new ATOM 0 HG21 THR A 456 -1.406 0.186 5.871 1.00 15.00 H new ATOM 0 HG22 THR A 456 -0.460 -1.155 6.561 1.00 15.00 H new ATOM 0 HG23 THR A 456 0.332 0.045 5.512 1.00 15.00 H new ATOM 393 N TRP A 457 -0.316 -4.546 3.276 1.00 15.00 N ATOM 394 CA TRP A 457 -0.524 -5.515 2.213 1.00 15.00 C ATOM 395 C TRP A 457 -1.993 -5.892 2.163 1.00 15.00 C ATOM 396 O TRP A 457 -2.415 -6.817 1.464 1.00 15.00 O ATOM 397 CB TRP A 457 0.422 -6.708 2.429 1.00 15.00 C ATOM 398 CG TRP A 457 1.852 -6.251 2.362 1.00 15.00 C ATOM 399 CD1 TRP A 457 2.474 -5.410 3.240 1.00 15.00 C ATOM 400 CD2 TRP A 457 2.829 -6.567 1.361 1.00 15.00 C ATOM 401 NE1 TRP A 457 3.746 -5.141 2.823 1.00 15.00 N ATOM 402 CE2 TRP A 457 3.994 -5.842 1.680 1.00 15.00 C ATOM 403 CE3 TRP A 457 2.833 -7.378 0.221 1.00 15.00 C ATOM 404 CZ2 TRP A 457 5.141 -5.889 0.902 1.00 15.00 C ATOM 405 CZ3 TRP A 457 3.984 -7.438 -0.548 1.00 15.00 C ATOM 406 CH2 TRP A 457 5.122 -6.690 -0.208 1.00 15.00 C ATOM 0 H TRP A 457 -0.323 -4.941 4.216 1.00 15.00 H new ATOM 0 HA TRP A 457 -0.280 -5.099 1.236 1.00 15.00 H new ATOM 0 HB2 TRP A 457 0.224 -7.169 3.397 1.00 15.00 H new ATOM 0 HB3 TRP A 457 0.239 -7.469 1.670 1.00 15.00 H new ATOM 0 HD1 TRP A 457 2.023 -5.014 4.138 1.00 15.00 H new ATOM 0 HE1 TRP A 457 4.404 -4.517 3.290 1.00 15.00 H new ATOM 0 HE3 TRP A 457 1.957 -7.946 -0.054 1.00 15.00 H new ATOM 0 HZ2 TRP A 457 6.018 -5.314 1.162 1.00 15.00 H new ATOM 0 HZ3 TRP A 457 4.006 -8.071 -1.423 1.00 15.00 H new ATOM 0 HH2 TRP A 457 6.000 -6.748 -0.834 1.00 15.00 H new ATOM 417 N GLU A 458 -2.759 -5.108 2.904 1.00 15.00 N ATOM 418 CA GLU A 458 -4.205 -5.141 2.888 1.00 15.00 C ATOM 419 C GLU A 458 -4.688 -3.758 2.459 1.00 15.00 C ATOM 420 O GLU A 458 -4.069 -2.761 2.833 1.00 15.00 O ATOM 421 CB GLU A 458 -4.752 -5.474 4.285 1.00 15.00 C ATOM 422 CG GLU A 458 -3.911 -6.469 5.080 1.00 15.00 C ATOM 423 CD GLU A 458 -2.741 -5.811 5.800 1.00 15.00 C ATOM 424 OE1 GLU A 458 -2.984 -5.092 6.789 1.00 15.00 O1- ATOM 425 OE2 GLU A 458 -1.578 -6.006 5.385 1.00 15.00 O ATOM 0 H GLU A 458 -2.379 -4.415 3.548 1.00 15.00 H new ATOM 0 HA GLU A 458 -4.558 -5.909 2.199 1.00 15.00 H new ATOM 0 HB2 GLU A 458 -4.834 -4.550 4.857 1.00 15.00 H new ATOM 0 HB3 GLU A 458 -5.760 -5.874 4.179 1.00 15.00 H new ATOM 0 HG2 GLU A 458 -4.545 -6.971 5.811 1.00 15.00 H new ATOM 0 HG3 GLU A 458 -3.531 -7.237 4.406 1.00 15.00 H new ATOM 432 N LYS A 459 -5.769 -3.687 1.685 1.00 15.00 N ATOM 433 CA LYS A 459 -6.294 -2.399 1.218 1.00 15.00 C ATOM 434 C LYS A 459 -6.684 -1.496 2.393 1.00 15.00 C ATOM 435 O LYS A 459 -7.609 -1.817 3.142 1.00 15.00 O ATOM 436 CB LYS A 459 -7.504 -2.598 0.294 1.00 15.00 C ATOM 437 CG LYS A 459 -7.140 -3.174 -1.062 1.00 15.00 C ATOM 438 CD LYS A 459 -8.298 -3.103 -2.045 1.00 15.00 C ATOM 439 CE LYS A 459 -7.885 -3.572 -3.437 1.00 15.00 C ATOM 440 NZ LYS A 459 -6.881 -2.669 -4.069 1.00 15.00 N1+ ATOM 0 H LYS A 459 -6.298 -4.499 1.368 1.00 15.00 H new ATOM 0 HA LYS A 459 -5.497 -1.912 0.656 1.00 15.00 H new ATOM 0 HB2 LYS A 459 -8.219 -3.261 0.782 1.00 15.00 H new ATOM 0 HB3 LYS A 459 -8.004 -1.640 0.151 1.00 15.00 H new ATOM 0 HG2 LYS A 459 -6.287 -2.631 -1.468 1.00 15.00 H new ATOM 0 HG3 LYS A 459 -6.830 -4.212 -0.943 1.00 15.00 H new ATOM 0 HD2 LYS A 459 -9.121 -3.719 -1.683 1.00 15.00 H new ATOM 0 HD3 LYS A 459 -8.666 -2.079 -2.100 1.00 15.00 H new ATOM 0 HE2 LYS A 459 -7.472 -4.579 -3.370 1.00 15.00 H new ATOM 0 HE3 LYS A 459 -8.768 -3.631 -4.074 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 -6.410 -3.167 -4.851 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 -7.359 -1.821 -4.436 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 -6.172 -2.388 -3.361 1.00 15.00 H new ATOM 454 N PRO A 460 -5.971 -0.366 2.583 1.00 15.00 N ATOM 455 CA PRO A 460 -6.293 0.600 3.631 1.00 15.00 C ATOM 456 C PRO A 460 -7.532 1.415 3.291 1.00 15.00 C ATOM 457 O PRO A 460 -7.661 1.934 2.180 1.00 15.00 O ATOM 458 CB PRO A 460 -5.071 1.528 3.695 1.00 15.00 C ATOM 459 CG PRO A 460 -4.064 0.974 2.742 1.00 15.00 C ATOM 460 CD PRO A 460 -4.798 0.055 1.805 1.00 15.00 C ATOM 0 HA PRO A 460 -6.505 0.097 4.575 1.00 15.00 H new ATOM 0 HB2 PRO A 460 -5.344 2.547 3.421 1.00 15.00 H new ATOM 0 HB3 PRO A 460 -4.667 1.567 4.706 1.00 15.00 H new ATOM 0 HG2 PRO A 460 -3.575 1.776 2.190 1.00 15.00 H new ATOM 0 HG3 PRO A 460 -3.283 0.434 3.278 1.00 15.00 H new ATOM 0 HD2 PRO A 460 -5.088 0.566 0.887 1.00 15.00 H new ATOM 0 HD3 PRO A 460 -4.183 -0.797 1.515 1.00 15.00 H new ATOM 468 N GLN A 461 -8.426 1.561 4.258 1.00 15.00 N ATOM 469 CA GLN A 461 -9.651 2.319 4.046 1.00 15.00 C ATOM 470 C GLN A 461 -9.369 3.821 4.131 1.00 15.00 C ATOM 471 O GLN A 461 -10.225 4.650 3.820 1.00 15.00 O ATOM 472 CB GLN A 461 -10.714 1.921 5.071 1.00 15.00 C ATOM 473 CG GLN A 461 -12.119 2.341 4.677 1.00 15.00 C ATOM 474 CD GLN A 461 -13.153 2.006 5.728 1.00 15.00 C ATOM 475 OE1 GLN A 461 -12.865 2.017 6.924 1.00 15.00 O ATOM 476 NE2 GLN A 461 -14.363 1.693 5.291 1.00 15.00 N ATOM 0 H GLN A 461 -8.327 1.167 5.193 1.00 15.00 H new ATOM 0 HA GLN A 461 -10.029 2.090 3.050 1.00 15.00 H new ATOM 0 HB2 GLN A 461 -10.691 0.840 5.206 1.00 15.00 H new ATOM 0 HB3 GLN A 461 -10.466 2.368 6.033 1.00 15.00 H new ATOM 0 HG2 GLN A 461 -12.132 3.415 4.491 1.00 15.00 H new ATOM 0 HG3 GLN A 461 -12.389 1.852 3.741 1.00 15.00 H new ATOM 0 HE21 GLN A 461 -14.560 1.696 4.290 1.00 15.00 H new ATOM 0 HE22 GLN A 461 -15.098 1.449 5.955 1.00 15.00 H new