USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 218 hydrogens (5 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 Single : A 447 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 449 GLN : amide:sc= -0.342 K(o=-0.34,f=-1.2) USER MOD Single : A 454 TYR OH : rot 180:sc= 0 USER MOD Single : A 464 SER OG : rot 7:sc= 0.211! USER MOD Single : A 467 TYR OH : rot 180:sc= 0 USER MOD Single : A 471 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 472 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 446 19.332 1.494 -19.239 1.00 1.00 C HETATM 2 O ACE A 446 19.321 2.324 -18.329 1.00 1.00 O HETATM 3 CH3 ACE A 446 20.509 1.409 -20.204 1.00 1.00 C HETATM 0 H1 ACE A 446 20.958 0.418 -20.144 1.00 1.00 H new HETATM 0 H2 ACE A 446 20.159 1.588 -21.221 1.00 1.00 H new HETATM 0 H3 ACE A 446 21.252 2.161 -19.938 1.00 1.00 H new ATOM 7 N LYS A 447 18.342 0.631 -19.442 1.00 1.00 N ATOM 8 CA LYS A 447 17.163 0.619 -18.582 1.00 1.00 C ATOM 9 C LYS A 447 17.267 -0.506 -17.557 1.00 1.00 C ATOM 10 O LYS A 447 17.209 -0.265 -16.350 1.00 1.00 O ATOM 11 CB LYS A 447 15.902 0.425 -19.432 1.00 1.00 C ATOM 12 CG LYS A 447 14.759 1.305 -18.900 1.00 1.00 C ATOM 13 CD LYS A 447 14.367 0.874 -17.481 1.00 1.00 C ATOM 14 CE LYS A 447 13.851 -0.568 -17.493 1.00 1.00 C ATOM 15 NZ LYS A 447 12.850 -0.745 -16.403 1.00 1.00 N ATOM 0 H LYS A 447 18.331 -0.064 -20.188 1.00 1.00 H new ATOM 0 HA LYS A 447 17.103 1.572 -18.057 1.00 1.00 H new ATOM 0 HB2 LYS A 447 16.113 0.680 -20.471 1.00 1.00 H new ATOM 0 HB3 LYS A 447 15.602 -0.623 -19.415 1.00 1.00 H new ATOM 0 HG2 LYS A 447 15.068 2.350 -18.897 1.00 1.00 H new ATOM 0 HG3 LYS A 447 13.896 1.230 -19.561 1.00 1.00 H new ATOM 0 HD2 LYS A 447 15.228 0.955 -16.817 1.00 1.00 H new ATOM 0 HD3 LYS A 447 13.598 1.540 -17.089 1.00 1.00 H new ATOM 0 HE2 LYS A 447 13.398 -0.796 -18.458 1.00 1.00 H new ATOM 0 HE3 LYS A 447 14.679 -1.263 -17.357 1.00 1.00 H new ATOM 0 HZ1 LYS A 447 12.499 -1.724 -16.410 1.00 1.00 H new ATOM 0 HZ2 LYS A 447 13.297 -0.544 -15.486 1.00 1.00 H new ATOM 0 HZ3 LYS A 447 12.055 -0.091 -16.552 1.00 1.00 H new ATOM 29 N ASP A 448 17.420 -1.733 -18.042 1.00 1.00 N ATOM 30 CA ASP A 448 17.531 -2.887 -17.158 1.00 1.00 C ATOM 31 C ASP A 448 18.846 -2.845 -16.385 1.00 1.00 C ATOM 32 O ASP A 448 19.025 -3.571 -15.407 1.00 1.00 O ATOM 33 CB ASP A 448 17.457 -4.180 -17.972 1.00 1.00 C ATOM 34 CG ASP A 448 18.107 -5.322 -17.200 1.00 1.00 C ATOM 35 OD1 ASP A 448 17.514 -5.770 -16.232 1.00 1.00 O ATOM 36 OD2 ASP A 448 19.189 -5.731 -17.586 1.00 1.00 O ATOM 0 H ASP A 448 17.470 -1.954 -19.037 1.00 1.00 H new ATOM 0 HA ASP A 448 16.704 -2.858 -16.449 1.00 1.00 H new ATOM 0 HB2 ASP A 448 16.417 -4.423 -18.189 1.00 1.00 H new ATOM 0 HB3 ASP A 448 17.960 -4.045 -18.930 1.00 1.00 H new ATOM 41 N GLN A 449 19.762 -1.991 -16.831 1.00 1.00 N ATOM 42 CA GLN A 449 21.058 -1.864 -16.173 1.00 1.00 C ATOM 43 C GLN A 449 20.998 -0.812 -15.071 1.00 1.00 C ATOM 44 O GLN A 449 21.909 -0.707 -14.249 1.00 1.00 O ATOM 45 CB GLN A 449 22.126 -1.475 -17.196 1.00 1.00 C ATOM 46 CG GLN A 449 22.476 -2.689 -18.058 1.00 1.00 C ATOM 47 CD GLN A 449 23.366 -3.647 -17.272 1.00 1.00 C ATOM 48 OE1 GLN A 449 24.337 -3.221 -16.647 1.00 1.00 O ATOM 49 NE2 GLN A 449 23.092 -4.922 -17.267 1.00 1.00 N ATOM 0 H GLN A 449 19.633 -1.381 -17.638 1.00 1.00 H new ATOM 0 HA GLN A 449 21.315 -2.825 -15.728 1.00 1.00 H new ATOM 0 HB2 GLN A 449 21.763 -0.662 -17.825 1.00 1.00 H new ATOM 0 HB3 GLN A 449 23.017 -1.109 -16.686 1.00 1.00 H new ATOM 0 HG2 GLN A 449 21.565 -3.199 -18.370 1.00 1.00 H new ATOM 0 HG3 GLN A 449 22.987 -2.366 -18.965 1.00 1.00 H new ATOM 0 HE21 GLN A 449 22.287 -5.273 -17.786 1.00 1.00 H new ATOM 0 HE22 GLN A 449 23.683 -5.569 -16.744 1.00 1.00 H new ATOM 58 N PHE A 450 19.919 -0.035 -15.059 1.00 1.00 N ATOM 59 CA PHE A 450 19.752 1.008 -14.052 1.00 1.00 C ATOM 60 C PHE A 450 19.107 0.437 -12.794 1.00 1.00 C ATOM 61 O PHE A 450 19.186 1.033 -11.719 1.00 1.00 O ATOM 62 CB PHE A 450 18.882 2.135 -14.610 1.00 1.00 C ATOM 63 CG PHE A 450 17.745 2.412 -13.656 1.00 1.00 C ATOM 64 CD1 PHE A 450 17.954 3.220 -12.532 1.00 1.00 C ATOM 65 CD2 PHE A 450 16.480 1.861 -13.896 1.00 1.00 C ATOM 66 CE1 PHE A 450 16.899 3.478 -11.649 1.00 1.00 C ATOM 67 CE2 PHE A 450 15.425 2.117 -13.012 1.00 1.00 C ATOM 68 CZ PHE A 450 15.634 2.926 -11.889 1.00 1.00 C ATOM 0 H PHE A 450 19.153 -0.106 -15.729 1.00 1.00 H new ATOM 0 HA PHE A 450 20.735 1.403 -13.795 1.00 1.00 H new ATOM 0 HB2 PHE A 450 19.480 3.035 -14.751 1.00 1.00 H new ATOM 0 HB3 PHE A 450 18.490 1.856 -15.588 1.00 1.00 H new ATOM 0 HD1 PHE A 450 18.930 3.644 -12.346 1.00 1.00 H new ATOM 0 HD2 PHE A 450 16.318 1.238 -14.763 1.00 1.00 H new ATOM 0 HE1 PHE A 450 17.060 4.103 -10.783 1.00 1.00 H new ATOM 0 HE2 PHE A 450 14.450 1.690 -13.196 1.00 1.00 H new ATOM 0 HZ PHE A 450 14.820 3.125 -11.208 1.00 1.00 H new ATOM 78 N ILE A 451 18.470 -0.721 -12.934 1.00 1.00 N ATOM 79 CA ILE A 451 17.814 -1.363 -11.801 1.00 1.00 C ATOM 80 C ILE A 451 18.841 -2.064 -10.916 1.00 1.00 C ATOM 81 O ILE A 451 18.943 -1.780 -9.722 1.00 1.00 O ATOM 82 CB ILE A 451 16.787 -2.381 -12.299 1.00 1.00 C ATOM 83 CG1 ILE A 451 15.523 -1.647 -12.752 1.00 1.00 C ATOM 84 CG2 ILE A 451 16.435 -3.348 -11.166 1.00 1.00 C ATOM 85 CD1 ILE A 451 14.686 -2.572 -13.637 1.00 1.00 C ATOM 0 H ILE A 451 18.394 -1.231 -13.814 1.00 1.00 H new ATOM 0 HA ILE A 451 17.308 -0.596 -11.215 1.00 1.00 H new ATOM 0 HB ILE A 451 17.205 -2.940 -13.136 1.00 1.00 H new ATOM 0 HG12 ILE A 451 14.942 -1.332 -11.885 1.00 1.00 H new ATOM 0 HG13 ILE A 451 15.791 -0.745 -13.302 1.00 1.00 H new ATOM 0 HG21 ILE A 451 15.703 -4.073 -11.521 1.00 1.00 H new ATOM 0 HG22 ILE A 451 17.335 -3.870 -10.840 1.00 1.00 H new ATOM 0 HG23 ILE A 451 16.016 -2.790 -10.328 1.00 1.00 H new ATOM 0 HD11 ILE A 451 13.785 -2.050 -13.960 1.00 1.00 H new ATOM 0 HD12 ILE A 451 15.269 -2.865 -14.510 1.00 1.00 H new ATOM 0 HD13 ILE A 451 14.407 -3.461 -13.072 1.00 1.00 H new ATOM 97 N ILE A 452 19.596 -2.982 -11.509 1.00 1.00 N ATOM 98 CA ILE A 452 20.612 -3.718 -10.766 1.00 1.00 C ATOM 99 C ILE A 452 21.575 -2.755 -10.078 1.00 1.00 C ATOM 100 O ILE A 452 22.366 -3.158 -9.225 1.00 1.00 O ATOM 101 CB ILE A 452 21.390 -4.633 -11.711 1.00 1.00 C ATOM 102 CG1 ILE A 452 22.136 -3.784 -12.742 1.00 1.00 C ATOM 103 CG2 ILE A 452 20.420 -5.571 -12.430 1.00 1.00 C ATOM 104 CD1 ILE A 452 22.717 -4.691 -13.828 1.00 1.00 C ATOM 0 H ILE A 452 19.525 -3.233 -12.495 1.00 1.00 H new ATOM 0 HA ILE A 452 20.114 -4.321 -10.006 1.00 1.00 H new ATOM 0 HB ILE A 452 22.105 -5.222 -11.137 1.00 1.00 H new ATOM 0 HG12 ILE A 452 21.459 -3.055 -13.187 1.00 1.00 H new ATOM 0 HG13 ILE A 452 22.935 -3.223 -12.257 1.00 1.00 H new ATOM 0 HG21 ILE A 452 20.976 -6.223 -13.104 1.00 1.00 H new ATOM 0 HG22 ILE A 452 19.888 -6.176 -11.696 1.00 1.00 H new ATOM 0 HG23 ILE A 452 19.703 -4.983 -13.004 1.00 1.00 H new ATOM 0 HD11 ILE A 452 23.248 -4.085 -14.562 1.00 1.00 H new ATOM 0 HD12 ILE A 452 23.408 -5.403 -13.376 1.00 1.00 H new ATOM 0 HD13 ILE A 452 21.909 -5.232 -14.321 1.00 1.00 H new ATOM 116 N ALA A 453 21.503 -1.482 -10.455 1.00 1.00 N ATOM 117 CA ALA A 453 22.373 -0.472 -9.868 1.00 1.00 C ATOM 118 C ALA A 453 21.738 0.120 -8.614 1.00 1.00 C ATOM 119 O ALA A 453 22.429 0.669 -7.757 1.00 1.00 O ATOM 120 CB ALA A 453 22.637 0.643 -10.882 1.00 1.00 C ATOM 0 H ALA A 453 20.856 -1.128 -11.159 1.00 1.00 H new ATOM 0 HA ALA A 453 23.316 -0.947 -9.595 1.00 1.00 H new ATOM 0 HB1 ALA A 453 23.288 1.394 -10.435 1.00 1.00 H new ATOM 0 HB2 ALA A 453 23.119 0.225 -11.766 1.00 1.00 H new ATOM 0 HB3 ALA A 453 21.692 1.106 -11.168 1.00 1.00 H new ATOM 126 N TYR A 454 20.418 0.002 -8.513 1.00 1.00 N ATOM 127 CA TYR A 454 19.698 0.529 -7.360 1.00 1.00 C ATOM 128 C TYR A 454 18.445 -0.295 -7.087 1.00 1.00 C ATOM 129 O TYR A 454 18.337 -0.957 -6.055 1.00 1.00 O ATOM 130 CB TYR A 454 19.310 1.987 -7.608 1.00 1.00 C ATOM 131 CG TYR A 454 20.539 2.782 -7.974 1.00 1.00 C ATOM 132 CD1 TYR A 454 21.472 3.125 -6.988 1.00 1.00 C ATOM 133 CD2 TYR A 454 20.747 3.179 -9.302 1.00 1.00 C ATOM 134 CE1 TYR A 454 22.613 3.862 -7.328 1.00 1.00 C ATOM 135 CE2 TYR A 454 21.887 3.917 -9.641 1.00 1.00 C ATOM 136 CZ TYR A 454 22.820 4.258 -8.654 1.00 1.00 C ATOM 137 OH TYR A 454 23.944 4.985 -8.990 1.00 1.00 O ATOM 0 H TYR A 454 19.828 -0.451 -9.211 1.00 1.00 H new ATOM 0 HA TYR A 454 20.352 0.471 -6.490 1.00 1.00 H new ATOM 0 HB2 TYR A 454 18.574 2.047 -8.410 1.00 1.00 H new ATOM 0 HB3 TYR A 454 18.845 2.407 -6.716 1.00 1.00 H new ATOM 0 HD1 TYR A 454 21.311 2.821 -5.964 1.00 1.00 H new ATOM 0 HD2 TYR A 454 20.028 2.916 -10.063 1.00 1.00 H new ATOM 0 HE1 TYR A 454 23.333 4.125 -6.567 1.00 1.00 H new ATOM 0 HE2 TYR A 454 22.047 4.224 -10.664 1.00 1.00 H new ATOM 0 HH TYR A 454 23.934 5.177 -9.951 1.00 1.00 H new ATOM 147 N GLY A 455 17.498 -0.249 -8.020 1.00 1.00 N ATOM 148 CA GLY A 455 16.255 -0.995 -7.869 1.00 1.00 C ATOM 149 C GLY A 455 16.528 -2.425 -7.420 1.00 1.00 C ATOM 150 O GLY A 455 15.666 -3.078 -6.832 1.00 1.00 O ATOM 0 H GLY A 455 17.567 0.293 -8.882 1.00 1.00 H new ATOM 0 HA2 GLY A 455 15.614 -0.497 -7.141 1.00 1.00 H new ATOM 0 HA3 GLY A 455 15.715 -1.004 -8.816 1.00 1.00 H new ATOM 154 N GLY A 456 17.736 -2.908 -7.698 1.00 1.00 N ATOM 155 CA GLY A 456 18.113 -4.264 -7.317 1.00 1.00 C ATOM 156 C GLY A 456 18.918 -4.261 -6.022 1.00 1.00 C ATOM 157 O GLY A 456 18.827 -5.192 -5.221 1.00 1.00 O ATOM 0 H GLY A 456 18.465 -2.384 -8.182 1.00 1.00 H new ATOM 0 HA2 GLY A 456 17.218 -4.873 -7.192 1.00 1.00 H new ATOM 0 HA3 GLY A 456 18.700 -4.720 -8.114 1.00 1.00 H new ATOM 161 N LEU A 457 19.708 -3.210 -5.824 1.00 1.00 N ATOM 162 CA LEU A 457 20.526 -3.097 -4.623 1.00 1.00 C ATOM 163 C LEU A 457 19.707 -2.507 -3.478 1.00 1.00 C ATOM 164 O LEU A 457 19.338 -3.211 -2.539 1.00 1.00 O ATOM 165 CB LEU A 457 21.746 -2.211 -4.908 1.00 1.00 C ATOM 166 CG LEU A 457 22.485 -1.882 -3.604 1.00 1.00 C ATOM 167 CD1 LEU A 457 22.738 -3.163 -2.807 1.00 1.00 C ATOM 168 CD2 LEU A 457 23.826 -1.225 -3.939 1.00 1.00 C ATOM 0 H LEU A 457 19.798 -2.430 -6.475 1.00 1.00 H new ATOM 0 HA LEU A 457 20.865 -4.091 -4.332 1.00 1.00 H new ATOM 0 HB2 LEU A 457 22.420 -2.720 -5.597 1.00 1.00 H new ATOM 0 HB3 LEU A 457 21.428 -1.289 -5.396 1.00 1.00 H new ATOM 0 HG LEU A 457 21.875 -1.204 -3.007 1.00 1.00 H new ATOM 0 HD11 LEU A 457 23.263 -2.919 -1.883 1.00 1.00 H new ATOM 0 HD12 LEU A 457 21.786 -3.637 -2.569 1.00 1.00 H new ATOM 0 HD13 LEU A 457 23.346 -3.846 -3.400 1.00 1.00 H new ATOM 0 HD21 LEU A 457 24.356 -0.989 -3.016 1.00 1.00 H new ATOM 0 HD22 LEU A 457 24.427 -1.909 -4.538 1.00 1.00 H new ATOM 0 HD23 LEU A 457 23.651 -0.308 -4.502 1.00 1.00 H new ATOM 180 N ARG A 458 19.431 -1.210 -3.564 1.00 1.00 N ATOM 181 CA ARG A 458 18.657 -0.535 -2.529 1.00 1.00 C ATOM 182 C ARG A 458 19.511 -0.304 -1.286 1.00 1.00 C ATOM 183 O ARG A 458 19.331 0.682 -0.572 1.00 1.00 O ATOM 184 CB ARG A 458 17.432 -1.376 -2.161 1.00 1.00 C ATOM 185 CG ARG A 458 16.246 -0.454 -1.865 1.00 1.00 C ATOM 186 CD ARG A 458 15.590 -0.022 -3.179 1.00 1.00 C ATOM 187 NE ARG A 458 15.128 1.357 -3.082 1.00 1.00 N ATOM 188 CZ ARG A 458 13.964 1.653 -2.515 1.00 1.00 C ATOM 189 NH1 ARG A 458 13.213 0.702 -2.029 1.00 1.00 N ATOM 190 NH2 ARG A 458 13.570 2.895 -2.441 1.00 1.00 N ATOM 0 H ARG A 458 19.729 -0.610 -4.333 1.00 1.00 H new ATOM 0 HA ARG A 458 18.331 0.430 -2.916 1.00 1.00 H new ATOM 0 HB2 ARG A 458 17.184 -2.053 -2.979 1.00 1.00 H new ATOM 0 HB3 ARG A 458 17.651 -1.994 -1.290 1.00 1.00 H new ATOM 0 HG2 ARG A 458 15.520 -0.970 -1.237 1.00 1.00 H new ATOM 0 HG3 ARG A 458 16.583 0.422 -1.310 1.00 1.00 H new ATOM 0 HD2 ARG A 458 16.303 -0.118 -3.998 1.00 1.00 H new ATOM 0 HD3 ARG A 458 14.751 -0.679 -3.408 1.00 1.00 H new ATOM 0 HE ARG A 458 15.709 2.108 -3.456 1.00 1.00 H new ATOM 0 HH11 ARG A 458 13.520 -0.269 -2.085 1.00 1.00 H new ATOM 0 HH12 ARG A 458 12.319 0.930 -1.594 1.00 1.00 H new ATOM 0 HH21 ARG A 458 14.156 3.639 -2.819 1.00 1.00 H new ATOM 0 HH22 ARG A 458 12.676 3.121 -2.005 1.00 1.00 H new ATOM 204 N GLY A 459 20.439 -1.220 -1.034 1.00 1.00 N ATOM 205 CA GLY A 459 21.317 -1.106 0.125 1.00 1.00 C ATOM 206 C GLY A 459 20.674 -1.732 1.357 1.00 1.00 C ATOM 207 O GLY A 459 21.188 -1.608 2.469 1.00 1.00 O ATOM 0 H GLY A 459 20.603 -2.044 -1.612 1.00 1.00 H new ATOM 0 HA2 GLY A 459 22.267 -1.597 -0.084 1.00 1.00 H new ATOM 0 HA3 GLY A 459 21.537 -0.056 0.318 1.00 1.00 H new ATOM 211 N ALA A 460 19.546 -2.407 1.151 1.00 1.00 N ATOM 212 CA ALA A 460 18.842 -3.049 2.255 1.00 1.00 C ATOM 213 C ALA A 460 18.234 -4.371 1.803 1.00 1.00 C ATOM 214 O ALA A 460 18.214 -5.346 2.555 1.00 1.00 O ATOM 215 CB ALA A 460 17.737 -2.128 2.776 1.00 1.00 C ATOM 0 H ALA A 460 19.104 -2.523 0.239 1.00 1.00 H new ATOM 0 HA ALA A 460 19.557 -3.245 3.054 1.00 1.00 H new ATOM 0 HB1 ALA A 460 17.216 -2.615 3.600 1.00 1.00 H new ATOM 0 HB2 ALA A 460 18.177 -1.194 3.126 1.00 1.00 H new ATOM 0 HB3 ALA A 460 17.030 -1.918 1.974 1.00 1.00 H new ATOM 221 N ILE A 461 17.741 -4.399 0.571 1.00 1.00 N ATOM 222 CA ILE A 461 17.135 -5.608 0.028 1.00 1.00 C ATOM 223 C ILE A 461 18.211 -6.635 -0.308 1.00 1.00 C ATOM 224 O ILE A 461 17.999 -7.840 -0.163 1.00 1.00 O ATOM 225 CB ILE A 461 16.334 -5.267 -1.230 1.00 1.00 C ATOM 226 CG1 ILE A 461 14.946 -4.758 -0.830 1.00 1.00 C ATOM 227 CG2 ILE A 461 16.184 -6.517 -2.097 1.00 1.00 C ATOM 228 CD1 ILE A 461 15.088 -3.627 0.191 1.00 1.00 C ATOM 0 H ILE A 461 17.749 -3.604 -0.068 1.00 1.00 H new ATOM 0 HA ILE A 461 16.466 -6.032 0.777 1.00 1.00 H new ATOM 0 HB ILE A 461 16.858 -4.495 -1.793 1.00 1.00 H new ATOM 0 HG12 ILE A 461 14.411 -4.402 -1.710 1.00 1.00 H new ATOM 0 HG13 ILE A 461 14.357 -5.572 -0.407 1.00 1.00 H new ATOM 0 HG21 ILE A 461 15.613 -6.272 -2.993 1.00 1.00 H new ATOM 0 HG22 ILE A 461 17.170 -6.881 -2.384 1.00 1.00 H new ATOM 0 HG23 ILE A 461 15.661 -7.290 -1.534 1.00 1.00 H new ATOM 0 HD11 ILE A 461 14.099 -3.266 0.474 1.00 1.00 H new ATOM 0 HD12 ILE A 461 15.606 -3.998 1.075 1.00 1.00 H new ATOM 0 HD13 ILE A 461 15.660 -2.810 -0.248 1.00 1.00 H new ATOM 240 N ALA A 462 19.364 -6.152 -0.758 1.00 1.00 N ATOM 241 CA ALA A 462 20.467 -7.039 -1.110 1.00 1.00 C ATOM 242 C ALA A 462 21.057 -7.685 0.139 1.00 1.00 C ATOM 243 O ALA A 462 21.618 -8.779 0.077 1.00 1.00 O ATOM 244 CB ALA A 462 21.555 -6.252 -1.843 1.00 1.00 C ATOM 0 H ALA A 462 19.559 -5.159 -0.887 1.00 1.00 H new ATOM 0 HA ALA A 462 20.083 -7.823 -1.762 1.00 1.00 H new ATOM 0 HB1 ALA A 462 22.375 -6.921 -2.103 1.00 1.00 H new ATOM 0 HB2 ALA A 462 21.140 -5.817 -2.752 1.00 1.00 H new ATOM 0 HB3 ALA A 462 21.926 -5.456 -1.197 1.00 1.00 H new ATOM 250 N PHE A 463 20.925 -7.002 1.269 1.00 1.00 N ATOM 251 CA PHE A 463 21.449 -7.518 2.529 1.00 1.00 C ATOM 252 C PHE A 463 20.398 -8.367 3.238 1.00 1.00 C ATOM 253 O PHE A 463 20.690 -9.463 3.716 1.00 1.00 O ATOM 254 CB PHE A 463 21.868 -6.359 3.435 1.00 1.00 C ATOM 255 CG PHE A 463 21.306 -6.573 4.820 1.00 1.00 C ATOM 256 CD1 PHE A 463 21.981 -7.396 5.731 1.00 1.00 C ATOM 257 CD2 PHE A 463 20.109 -5.950 5.194 1.00 1.00 C ATOM 258 CE1 PHE A 463 21.458 -7.594 7.014 1.00 1.00 C ATOM 259 CE2 PHE A 463 19.587 -6.148 6.477 1.00 1.00 C ATOM 260 CZ PHE A 463 20.262 -6.970 7.388 1.00 1.00 C ATOM 0 H PHE A 463 20.463 -6.095 1.340 1.00 1.00 H new ATOM 0 HA PHE A 463 22.317 -8.140 2.312 1.00 1.00 H new ATOM 0 HB2 PHE A 463 22.955 -6.292 3.479 1.00 1.00 H new ATOM 0 HB3 PHE A 463 21.507 -5.415 3.026 1.00 1.00 H new ATOM 0 HD1 PHE A 463 22.904 -7.877 5.443 1.00 1.00 H new ATOM 0 HD2 PHE A 463 19.588 -5.316 4.492 1.00 1.00 H new ATOM 0 HE1 PHE A 463 21.978 -8.229 7.716 1.00 1.00 H new ATOM 0 HE2 PHE A 463 18.664 -5.667 6.765 1.00 1.00 H new ATOM 0 HZ PHE A 463 19.860 -7.122 8.379 1.00 1.00 H new ATOM 270 N SER A 464 19.174 -7.852 3.303 1.00 1.00 N ATOM 271 CA SER A 464 18.088 -8.573 3.956 1.00 1.00 C ATOM 272 C SER A 464 17.880 -9.936 3.306 1.00 1.00 C ATOM 273 O SER A 464 17.225 -10.812 3.870 1.00 1.00 O ATOM 274 CB SER A 464 16.795 -7.761 3.866 1.00 1.00 C ATOM 275 OG SER A 464 15.683 -8.627 4.051 1.00 1.00 O ATOM 0 H SER A 464 18.911 -6.946 2.915 1.00 1.00 H new ATOM 0 HA SER A 464 18.354 -8.720 5.003 1.00 1.00 H new ATOM 0 HB2 SER A 464 16.791 -6.978 4.624 1.00 1.00 H new ATOM 0 HB3 SER A 464 16.729 -7.267 2.897 1.00 1.00 H new ATOM 0 HG SER A 464 16.002 -9.521 4.295 1.00 1.00 H new ATOM 281 N LEU A 465 18.445 -10.109 2.114 1.00 1.00 N ATOM 282 CA LEU A 465 18.315 -11.371 1.396 1.00 1.00 C ATOM 283 C LEU A 465 19.425 -12.334 1.799 1.00 1.00 C ATOM 284 O LEU A 465 19.165 -13.482 2.158 1.00 1.00 O ATOM 285 CB LEU A 465 18.376 -11.121 -0.114 1.00 1.00 C ATOM 286 CG LEU A 465 16.992 -11.342 -0.725 1.00 1.00 C ATOM 287 CD1 LEU A 465 15.990 -10.384 -0.079 1.00 1.00 C ATOM 288 CD2 LEU A 465 17.054 -11.075 -2.231 1.00 1.00 C ATOM 0 H LEU A 465 18.992 -9.398 1.629 1.00 1.00 H new ATOM 0 HA LEU A 465 17.354 -11.816 1.653 1.00 1.00 H new ATOM 0 HB2 LEU A 465 18.714 -10.104 -0.311 1.00 1.00 H new ATOM 0 HB3 LEU A 465 19.100 -11.792 -0.575 1.00 1.00 H new ATOM 0 HG LEU A 465 16.676 -12.370 -0.549 1.00 1.00 H new ATOM 0 HD11 LEU A 465 15.003 -10.541 -0.515 1.00 1.00 H new ATOM 0 HD12 LEU A 465 15.947 -10.571 0.994 1.00 1.00 H new ATOM 0 HD13 LEU A 465 16.304 -9.355 -0.255 1.00 1.00 H new ATOM 0 HD21 LEU A 465 16.068 -11.232 -2.669 1.00 1.00 H new ATOM 0 HD22 LEU A 465 17.369 -10.046 -2.405 1.00 1.00 H new ATOM 0 HD23 LEU A 465 17.769 -11.757 -2.692 1.00 1.00 H new ATOM 300 N GLY A 466 20.665 -11.861 1.737 1.00 1.00 N ATOM 301 CA GLY A 466 21.810 -12.689 2.098 1.00 1.00 C ATOM 302 C GLY A 466 21.946 -12.799 3.613 1.00 1.00 C ATOM 303 O GLY A 466 22.857 -13.454 4.118 1.00 1.00 O ATOM 0 H GLY A 466 20.902 -10.914 1.442 1.00 1.00 H new ATOM 0 HA2 GLY A 466 21.696 -13.683 1.666 1.00 1.00 H new ATOM 0 HA3 GLY A 466 22.720 -12.261 1.677 1.00 1.00 H new ATOM 307 N TYR A 467 21.033 -12.153 4.331 1.00 1.00 N ATOM 308 CA TYR A 467 21.062 -12.186 5.790 1.00 1.00 C ATOM 309 C TYR A 467 20.247 -13.363 6.317 1.00 1.00 C ATOM 310 O TYR A 467 20.627 -14.005 7.296 1.00 1.00 O ATOM 311 CB TYR A 467 20.496 -10.880 6.353 1.00 1.00 C ATOM 312 CG TYR A 467 19.846 -11.146 7.690 1.00 1.00 C ATOM 313 CD1 TYR A 467 20.638 -11.424 8.810 1.00 1.00 C ATOM 314 CD2 TYR A 467 18.451 -11.116 7.809 1.00 1.00 C ATOM 315 CE1 TYR A 467 20.036 -11.671 10.049 1.00 1.00 C ATOM 316 CE2 TYR A 467 17.849 -11.364 9.049 1.00 1.00 C ATOM 317 CZ TYR A 467 18.641 -11.641 10.168 1.00 1.00 C ATOM 318 OH TYR A 467 18.047 -11.885 11.390 1.00 1.00 O ATOM 0 H TYR A 467 20.271 -11.605 3.932 1.00 1.00 H new ATOM 0 HA TYR A 467 22.097 -12.303 6.111 1.00 1.00 H new ATOM 0 HB2 TYR A 467 21.293 -10.144 6.464 1.00 1.00 H new ATOM 0 HB3 TYR A 467 19.768 -10.459 5.660 1.00 1.00 H new ATOM 0 HD1 TYR A 467 21.714 -11.448 8.718 1.00 1.00 H new ATOM 0 HD2 TYR A 467 17.840 -10.902 6.945 1.00 1.00 H new ATOM 0 HE1 TYR A 467 20.647 -11.885 10.913 1.00 1.00 H new ATOM 0 HE2 TYR A 467 16.773 -11.341 9.141 1.00 1.00 H new ATOM 0 HH TYR A 467 17.073 -11.825 11.298 1.00 1.00 H new ATOM 328 N LEU A 468 19.123 -13.637 5.663 1.00 1.00 N ATOM 329 CA LEU A 468 18.260 -14.735 6.075 1.00 1.00 C ATOM 330 C LEU A 468 18.969 -16.074 5.898 1.00 1.00 C ATOM 331 O LEU A 468 19.432 -16.675 6.867 1.00 1.00 O ATOM 332 CB LEU A 468 16.970 -14.726 5.249 1.00 1.00 C ATOM 333 CG LEU A 468 16.252 -13.385 5.424 1.00 1.00 C ATOM 334 CD1 LEU A 468 15.449 -13.070 4.162 1.00 1.00 C ATOM 335 CD2 LEU A 468 15.305 -13.467 6.623 1.00 1.00 C ATOM 0 H LEU A 468 18.791 -13.117 4.851 1.00 1.00 H new ATOM 0 HA LEU A 468 18.018 -14.603 7.130 1.00 1.00 H new ATOM 0 HB2 LEU A 468 17.200 -14.891 4.196 1.00 1.00 H new ATOM 0 HB3 LEU A 468 16.319 -15.541 5.565 1.00 1.00 H new ATOM 0 HG LEU A 468 16.987 -12.598 5.594 1.00 1.00 H new ATOM 0 HD11 LEU A 468 14.937 -12.116 4.285 1.00 1.00 H new ATOM 0 HD12 LEU A 468 16.123 -13.013 3.307 1.00 1.00 H new ATOM 0 HD13 LEU A 468 14.714 -13.857 3.993 1.00 1.00 H new ATOM 0 HD21 LEU A 468 14.793 -12.513 6.748 1.00 1.00 H new ATOM 0 HD22 LEU A 468 14.570 -14.253 6.453 1.00 1.00 H new ATOM 0 HD23 LEU A 468 15.876 -13.693 7.523 1.00 1.00 H new ATOM 347 N LEU A 469 19.049 -16.535 4.654 1.00 1.00 N ATOM 348 CA LEU A 469 19.702 -17.805 4.360 1.00 1.00 C ATOM 349 C LEU A 469 21.046 -17.895 5.077 1.00 1.00 C ATOM 350 O LEU A 469 21.616 -18.978 5.214 1.00 1.00 O ATOM 351 CB LEU A 469 19.916 -17.947 2.852 1.00 1.00 C ATOM 352 CG LEU A 469 20.785 -16.794 2.349 1.00 1.00 C ATOM 353 CD1 LEU A 469 22.204 -17.303 2.082 1.00 1.00 C ATOM 354 CD2 LEU A 469 20.193 -16.239 1.052 1.00 1.00 C ATOM 0 H LEU A 469 18.672 -16.052 3.838 1.00 1.00 H new ATOM 0 HA LEU A 469 19.059 -18.612 4.713 1.00 1.00 H new ATOM 0 HB2 LEU A 469 20.395 -18.901 2.630 1.00 1.00 H new ATOM 0 HB3 LEU A 469 18.956 -17.945 2.336 1.00 1.00 H new ATOM 0 HG LEU A 469 20.816 -16.007 3.103 1.00 1.00 H new ATOM 0 HD11 LEU A 469 22.824 -16.481 1.723 1.00 1.00 H new ATOM 0 HD12 LEU A 469 22.627 -17.701 3.004 1.00 1.00 H new ATOM 0 HD13 LEU A 469 22.173 -18.090 1.328 1.00 1.00 H new ATOM 0 HD21 LEU A 469 20.812 -15.417 0.692 1.00 1.00 H new ATOM 0 HD22 LEU A 469 20.163 -17.027 0.299 1.00 1.00 H new ATOM 0 HD23 LEU A 469 19.182 -15.877 1.239 1.00 1.00 H new ATOM 366 N ASP A 470 21.545 -16.751 5.532 1.00 1.00 N ATOM 367 CA ASP A 470 22.823 -16.713 6.235 1.00 1.00 C ATOM 368 C ASP A 470 22.642 -17.113 7.695 1.00 1.00 C ATOM 369 O ASP A 470 23.484 -17.804 8.270 1.00 1.00 O ATOM 370 CB ASP A 470 23.420 -15.307 6.158 1.00 1.00 C ATOM 371 CG ASP A 470 24.352 -15.071 7.342 1.00 1.00 C ATOM 372 OD1 ASP A 470 25.144 -15.951 7.632 1.00 1.00 O ATOM 373 OD2 ASP A 470 24.257 -14.012 7.941 1.00 1.00 O ATOM 0 H ASP A 470 21.089 -15.845 5.428 1.00 1.00 H new ATOM 0 HA ASP A 470 23.501 -17.421 5.758 1.00 1.00 H new ATOM 0 HB2 ASP A 470 23.968 -15.186 5.223 1.00 1.00 H new ATOM 0 HB3 ASP A 470 22.623 -14.564 6.158 1.00 1.00 H new ATOM 378 N LYS A 471 21.538 -16.672 8.292 1.00 1.00 N ATOM 379 CA LYS A 471 21.253 -16.988 9.687 1.00 1.00 C ATOM 380 C LYS A 471 20.193 -18.079 9.783 1.00 1.00 C ATOM 381 O LYS A 471 20.405 -19.110 10.420 1.00 1.00 O ATOM 382 CB LYS A 471 20.768 -15.736 10.417 1.00 1.00 C ATOM 383 CG LYS A 471 21.877 -14.681 10.419 1.00 1.00 C ATOM 384 CD LYS A 471 22.224 -14.306 11.860 1.00 1.00 C ATOM 385 CE LYS A 471 23.376 -13.299 11.863 1.00 1.00 C ATOM 386 NZ LYS A 471 24.674 -14.032 11.874 1.00 1.00 N ATOM 0 H LYS A 471 20.830 -16.098 7.834 1.00 1.00 H new ATOM 0 HA LYS A 471 22.170 -17.347 10.154 1.00 1.00 H new ATOM 0 HB2 LYS A 471 19.877 -15.341 9.929 1.00 1.00 H new ATOM 0 HB3 LYS A 471 20.487 -15.985 11.440 1.00 1.00 H new ATOM 0 HG2 LYS A 471 22.760 -15.066 9.910 1.00 1.00 H new ATOM 0 HG3 LYS A 471 21.553 -13.797 9.870 1.00 1.00 H new ATOM 0 HD2 LYS A 471 21.352 -13.879 12.356 1.00 1.00 H new ATOM 0 HD3 LYS A 471 22.505 -15.197 12.421 1.00 1.00 H new ATOM 0 HE2 LYS A 471 23.315 -12.658 10.984 1.00 1.00 H new ATOM 0 HE3 LYS A 471 23.305 -12.650 12.736 1.00 1.00 H new ATOM 0 HZ1 LYS A 471 25.458 -13.349 11.876 1.00 1.00 H new ATOM 0 HZ2 LYS A 471 24.730 -14.626 12.726 1.00 1.00 H new ATOM 0 HZ3 LYS A 471 24.740 -14.633 11.028 1.00 1.00 H new ATOM 400 N LYS A 472 19.049 -17.844 9.147 1.00 1.00 N ATOM 401 CA LYS A 472 17.961 -18.815 9.168 1.00 1.00 C ATOM 402 C LYS A 472 18.503 -20.230 8.999 1.00 1.00 C ATOM 403 O LYS A 472 18.425 -21.045 9.918 1.00 1.00 O ATOM 404 CB LYS A 472 16.966 -18.508 8.047 1.00 1.00 C ATOM 405 CG LYS A 472 15.547 -18.476 8.619 1.00 1.00 C ATOM 406 CD LYS A 472 15.225 -19.825 9.265 1.00 1.00 C ATOM 407 CE LYS A 472 13.793 -20.232 8.914 1.00 1.00 C ATOM 408 NZ LYS A 472 13.350 -21.325 9.825 1.00 1.00 N ATOM 0 H LYS A 472 18.852 -16.996 8.615 1.00 1.00 H new ATOM 0 HA LYS A 472 17.455 -18.746 10.131 1.00 1.00 H new ATOM 0 HB2 LYS A 472 17.205 -17.550 7.586 1.00 1.00 H new ATOM 0 HB3 LYS A 472 17.038 -19.264 7.265 1.00 1.00 H new ATOM 0 HG2 LYS A 472 15.459 -17.678 9.356 1.00 1.00 H new ATOM 0 HG3 LYS A 472 14.830 -18.260 7.827 1.00 1.00 H new ATOM 0 HD2 LYS A 472 15.926 -20.584 8.916 1.00 1.00 H new ATOM 0 HD3 LYS A 472 15.340 -19.759 10.347 1.00 1.00 H new ATOM 0 HE2 LYS A 472 13.127 -19.374 9.007 1.00 1.00 H new ATOM 0 HE3 LYS A 472 13.742 -20.565 7.877 1.00 1.00 H new ATOM 0 HZ1 LYS A 472 12.376 -21.602 9.587 1.00 1.00 H new ATOM 0 HZ2 LYS A 472 13.980 -22.145 9.715 1.00 1.00 H new ATOM 0 HZ3 LYS A 472 13.384 -20.992 10.810 1.00 1.00 H new HETATM 422 N NH2 A 473 19.051 -20.576 7.866 1.00 1.00 N TER 425 NH2 A 473