USER MOD reduce.3.24.130724 H: found=0, std=0, add=273, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 274 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 22 THR OG1 : rot -55:sc= -0.247 USER MOD Set 1.2: A 27 HIS :FLIP no HD1:sc= -5.67! C(o=-8!,f=-5.9!) USER MOD Set 2.1: A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 26 SER OG : rot 180:sc= -1.27 USER MOD Single : A 2 THR OG1 : rot 51:sc= -0.251 USER MOD Single : A 3 THR OG1 : rot -160:sc= 0 USER MOD Single : A 9 GLN : amide:sc= -4.8! C(o=-4.8!,f=-11!) USER MOD Single : A 10 CYS SG : rot 180:sc= -13.1! USER MOD Single : A 11 LYS NZ :NH3+ 155:sc= -0.306 (180deg=-0.705) USER MOD Single : A 13 LYS NZ :NH3+ -111:sc= -1.94! (180deg=-3.54!) USER MOD Single : A 17 THR OG1 : rot 144:sc= -0.781! USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 40:sc= 0.277 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 11 N THR A 2 -1.045 -6.156 3.445 1.00 0.00 N ATOM 12 CA THR A 2 -1.626 -7.423 3.039 1.00 0.00 C ATOM 13 C THR A 2 -0.551 -8.513 2.990 1.00 0.00 C ATOM 14 O THR A 2 -0.569 -9.444 3.794 1.00 0.00 O ATOM 15 CB THR A 2 -2.338 -7.211 1.702 1.00 0.00 C ATOM 16 OG1 THR A 2 -3.097 -6.021 1.898 1.00 0.00 O ATOM 17 CG2 THR A 2 -3.391 -8.284 1.422 1.00 0.00 C ATOM 0 HA THR A 2 -2.363 -7.770 3.764 1.00 0.00 H new ATOM 0 HB THR A 2 -1.603 -7.206 0.897 1.00 0.00 H new ATOM 0 HG1 THR A 2 -2.515 -5.317 2.253 1.00 0.00 H new ATOM 0 HG21 THR A 2 -3.866 -8.086 0.461 1.00 0.00 H new ATOM 0 HG22 THR A 2 -2.914 -9.264 1.396 1.00 0.00 H new ATOM 0 HG23 THR A 2 -4.145 -8.268 2.209 1.00 0.00 H new ATOM 25 N THR A 3 0.357 -8.359 2.039 1.00 0.00 N ATOM 26 CA THR A 3 1.438 -9.317 1.874 1.00 0.00 C ATOM 27 C THR A 3 2.440 -9.194 3.023 1.00 0.00 C ATOM 28 O THR A 3 2.242 -9.775 4.088 1.00 0.00 O ATOM 29 CB THR A 3 2.062 -9.093 0.496 1.00 0.00 C ATOM 30 OG1 THR A 3 0.962 -9.194 -0.406 1.00 0.00 O ATOM 31 CG2 THR A 3 2.990 -10.237 0.080 1.00 0.00 C ATOM 0 H THR A 3 0.367 -7.585 1.374 1.00 0.00 H new ATOM 0 HA THR A 3 1.068 -10.342 1.916 1.00 0.00 H new ATOM 0 HB THR A 3 2.619 -8.156 0.499 1.00 0.00 H new ATOM 0 HG1 THR A 3 1.295 -9.379 -1.309 1.00 0.00 H new ATOM 0 HG21 THR A 3 3.406 -10.028 -0.905 1.00 0.00 H new ATOM 0 HG22 THR A 3 3.800 -10.330 0.804 1.00 0.00 H new ATOM 0 HG23 THR A 3 2.426 -11.169 0.045 1.00 0.00 H new ATOM 39 N GLY A 4 3.493 -8.433 2.767 1.00 0.00 N ATOM 40 CA GLY A 4 4.528 -8.224 3.766 1.00 0.00 C ATOM 41 C GLY A 4 4.793 -6.733 3.979 1.00 0.00 C ATOM 42 O GLY A 4 4.054 -6.065 4.702 1.00 0.00 O ATOM 0 H GLY A 4 3.653 -7.953 1.881 1.00 0.00 H new ATOM 0 HA2 GLY A 4 4.226 -8.681 4.708 1.00 0.00 H new ATOM 0 HA3 GLY A 4 5.447 -8.719 3.451 1.00 0.00 H new ATOM 46 N PRO A 5 5.878 -6.242 3.322 1.00 0.00 N ATOM 47 CA PRO A 5 6.249 -4.842 3.431 1.00 0.00 C ATOM 48 C PRO A 5 5.307 -3.958 2.610 1.00 0.00 C ATOM 49 O PRO A 5 5.460 -2.739 2.585 1.00 0.00 O ATOM 50 CB PRO A 5 7.691 -4.779 2.954 1.00 0.00 C ATOM 51 CG PRO A 5 7.923 -6.054 2.160 1.00 0.00 C ATOM 52 CD PRO A 5 6.775 -7.005 2.458 1.00 0.00 C ATOM 0 HA PRO A 5 6.163 -4.462 4.449 1.00 0.00 H new ATOM 0 HB2 PRO A 5 7.860 -3.897 2.335 1.00 0.00 H new ATOM 0 HB3 PRO A 5 8.379 -4.713 3.797 1.00 0.00 H new ATOM 0 HG2 PRO A 5 7.971 -5.836 1.093 1.00 0.00 H new ATOM 0 HG3 PRO A 5 8.875 -6.507 2.435 1.00 0.00 H new ATOM 0 HD2 PRO A 5 6.272 -7.318 1.543 1.00 0.00 H new ATOM 0 HD3 PRO A 5 7.128 -7.909 2.953 1.00 0.00 H new ATOM 60 N CYS A 6 4.354 -4.609 1.958 1.00 0.00 N ATOM 61 CA CYS A 6 3.390 -3.899 1.138 1.00 0.00 C ATOM 62 C CYS A 6 4.122 -3.320 -0.074 1.00 0.00 C ATOM 63 O CYS A 6 3.761 -3.602 -1.215 1.00 0.00 O ATOM 64 CB CYS A 6 2.659 -2.815 1.934 1.00 0.00 C ATOM 65 SG CYS A 6 3.596 -1.259 2.153 1.00 0.00 S ATOM 0 H CYS A 6 4.230 -5.621 1.982 1.00 0.00 H new ATOM 0 HA CYS A 6 2.619 -4.591 0.799 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.718 -2.588 1.433 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.408 -3.213 2.917 1.00 0.00 H new ATOM 70 N CYS A 7 5.139 -2.520 0.215 1.00 0.00 N ATOM 71 CA CYS A 7 5.925 -1.900 -0.837 1.00 0.00 C ATOM 72 C CYS A 7 6.483 -3.004 -1.735 1.00 0.00 C ATOM 73 O CYS A 7 7.510 -3.604 -1.422 1.00 0.00 O ATOM 74 CB CYS A 7 7.034 -1.013 -0.265 1.00 0.00 C ATOM 75 SG CYS A 7 6.597 0.757 -0.106 1.00 0.00 S ATOM 0 H CYS A 7 5.436 -2.288 1.163 1.00 0.00 H new ATOM 0 HA CYS A 7 5.290 -1.240 -1.428 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.313 -1.393 0.718 1.00 0.00 H new ATOM 0 HB3 CYS A 7 7.914 -1.100 -0.902 1.00 0.00 H new ATOM 80 N ARG A 8 5.782 -3.239 -2.834 1.00 0.00 N ATOM 81 CA ARG A 8 6.196 -4.262 -3.781 1.00 0.00 C ATOM 82 C ARG A 8 5.315 -5.506 -3.636 1.00 0.00 C ATOM 83 O ARG A 8 5.568 -6.526 -4.273 1.00 0.00 O ATOM 84 CB ARG A 8 7.658 -4.654 -3.563 1.00 0.00 C ATOM 85 CG ARG A 8 8.179 -5.497 -4.730 1.00 0.00 C ATOM 86 CD ARG A 8 8.272 -4.663 -6.011 1.00 0.00 C ATOM 87 NE ARG A 8 9.678 -4.273 -6.258 1.00 0.00 N ATOM 88 CZ ARG A 8 10.153 -3.876 -7.458 1.00 0.00 C ATOM 89 NH1 ARG A 8 9.337 -3.814 -8.532 1.00 0.00 N ATOM 90 NH2 ARG A 8 11.428 -3.549 -7.566 1.00 0.00 N ATOM 0 H ARG A 8 4.931 -2.739 -3.090 1.00 0.00 H new ATOM 0 HA ARG A 8 6.088 -3.850 -4.784 1.00 0.00 H new ATOM 0 HB2 ARG A 8 8.267 -3.756 -3.458 1.00 0.00 H new ATOM 0 HB3 ARG A 8 7.753 -5.215 -2.633 1.00 0.00 H new ATOM 0 HG2 ARG A 8 9.161 -5.900 -4.482 1.00 0.00 H new ATOM 0 HG3 ARG A 8 7.517 -6.348 -4.893 1.00 0.00 H new ATOM 0 HD2 ARG A 8 7.891 -5.236 -6.856 1.00 0.00 H new ATOM 0 HD3 ARG A 8 7.649 -3.773 -5.922 1.00 0.00 H new ATOM 0 HE ARG A 8 10.329 -4.306 -5.473 1.00 0.00 H new ATOM 0 HH11 ARG A 8 8.353 -4.068 -8.441 1.00 0.00 H new ATOM 0 HH12 ARG A 8 9.704 -3.513 -9.435 1.00 0.00 H new ATOM 0 HH21 ARG A 8 12.038 -3.598 -6.750 1.00 0.00 H new ATOM 0 HH22 ARG A 8 11.803 -3.247 -8.465 1.00 0.00 H new ATOM 104 N GLN A 9 4.299 -5.378 -2.794 1.00 0.00 N ATOM 105 CA GLN A 9 3.381 -6.478 -2.560 1.00 0.00 C ATOM 106 C GLN A 9 1.991 -5.943 -2.209 1.00 0.00 C ATOM 107 O GLN A 9 1.113 -5.872 -3.070 1.00 0.00 O ATOM 108 CB GLN A 9 3.904 -7.404 -1.460 1.00 0.00 C ATOM 109 CG GLN A 9 5.312 -7.905 -1.790 1.00 0.00 C ATOM 110 CD GLN A 9 5.807 -8.890 -0.728 1.00 0.00 C ATOM 111 OE1 GLN A 9 5.290 -8.965 0.375 1.00 0.00 O ATOM 112 NE2 GLN A 9 6.833 -9.639 -1.121 1.00 0.00 N ATOM 0 H GLN A 9 4.092 -4.530 -2.267 1.00 0.00 H new ATOM 0 HA GLN A 9 3.304 -7.063 -3.477 1.00 0.00 H new ATOM 0 HB2 GLN A 9 3.917 -6.873 -0.508 1.00 0.00 H new ATOM 0 HB3 GLN A 9 3.230 -8.253 -1.343 1.00 0.00 H new ATOM 0 HG2 GLN A 9 5.310 -8.389 -2.767 1.00 0.00 H new ATOM 0 HG3 GLN A 9 5.997 -7.059 -1.854 1.00 0.00 H new ATOM 0 HE21 GLN A 9 7.218 -9.525 -2.059 1.00 0.00 H new ATOM 0 HE22 GLN A 9 7.235 -10.328 -0.485 1.00 0.00 H new ATOM 121 N CYS A 10 1.831 -5.582 -0.945 1.00 0.00 N ATOM 122 CA CYS A 10 0.563 -5.055 -0.469 1.00 0.00 C ATOM 123 C CYS A 10 0.365 -3.664 -1.072 1.00 0.00 C ATOM 124 O CYS A 10 -0.755 -3.158 -1.122 1.00 0.00 O ATOM 125 CB CYS A 10 0.498 -5.030 1.059 1.00 0.00 C ATOM 126 SG CYS A 10 1.759 -6.057 1.898 1.00 0.00 S ATOM 0 H CYS A 10 2.560 -5.644 -0.234 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.249 -5.708 -0.790 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.606 -3.999 1.396 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.491 -5.366 1.372 1.00 0.00 H new ATOM 0 HG CYS A 10 1.612 -5.959 3.186 1.00 0.00 H new ATOM 131 N LYS A 11 1.471 -3.083 -1.517 1.00 0.00 N ATOM 132 CA LYS A 11 1.432 -1.759 -2.115 1.00 0.00 C ATOM 133 C LYS A 11 1.073 -1.884 -3.596 1.00 0.00 C ATOM 134 O LYS A 11 1.433 -1.025 -4.400 1.00 0.00 O ATOM 135 CB LYS A 11 2.746 -1.018 -1.861 1.00 0.00 C ATOM 136 CG LYS A 11 3.588 -0.942 -3.136 1.00 0.00 C ATOM 137 CD LYS A 11 3.338 0.372 -3.880 1.00 0.00 C ATOM 138 CE LYS A 11 3.614 0.217 -5.377 1.00 0.00 C ATOM 139 NZ LYS A 11 3.163 1.417 -6.115 1.00 0.00 N ATOM 0 H LYS A 11 2.399 -3.505 -1.475 1.00 0.00 H new ATOM 0 HA LYS A 11 0.656 -1.153 -1.649 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.536 -0.011 -1.499 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.309 -1.527 -1.079 1.00 0.00 H new ATOM 0 HG2 LYS A 11 4.645 -1.026 -2.884 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.348 -1.784 -3.786 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.306 0.689 -3.728 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.976 1.154 -3.468 1.00 0.00 H new ATOM 0 HE2 LYS A 11 4.680 0.061 -5.542 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.100 -0.666 -5.758 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 3.703 1.504 -6.999 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.150 1.329 -6.335 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 3.318 2.263 -5.530 1.00 0.00 H new ATOM 153 N LEU A 12 0.367 -2.959 -3.914 1.00 0.00 N ATOM 154 CA LEU A 12 -0.046 -3.207 -5.285 1.00 0.00 C ATOM 155 C LEU A 12 -1.175 -2.244 -5.655 1.00 0.00 C ATOM 156 O LEU A 12 -1.740 -2.333 -6.745 1.00 0.00 O ATOM 157 CB LEU A 12 -0.405 -4.682 -5.478 1.00 0.00 C ATOM 158 CG LEU A 12 -1.769 -5.115 -4.935 1.00 0.00 C ATOM 159 CD1 LEU A 12 -2.604 -5.790 -6.025 1.00 0.00 C ATOM 160 CD2 LEU A 12 -1.609 -6.005 -3.701 1.00 0.00 C ATOM 0 H LEU A 12 0.070 -3.669 -3.245 1.00 0.00 H new ATOM 0 HA LEU A 12 0.777 -3.012 -5.973 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -0.372 -4.907 -6.544 1.00 0.00 H new ATOM 0 HB3 LEU A 12 0.364 -5.289 -5.000 1.00 0.00 H new ATOM 0 HG LEU A 12 -2.311 -4.223 -4.621 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -3.568 -6.088 -5.613 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -2.761 -5.092 -6.848 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -2.079 -6.672 -6.392 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -2.593 -6.299 -3.334 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -1.039 -6.896 -3.966 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -1.081 -5.455 -2.922 1.00 0.00 H new ATOM 172 N LYS A 13 -1.472 -1.346 -4.727 1.00 0.00 N ATOM 173 CA LYS A 13 -2.525 -0.367 -4.942 1.00 0.00 C ATOM 174 C LYS A 13 -2.069 0.642 -5.998 1.00 0.00 C ATOM 175 O LYS A 13 -1.045 0.442 -6.651 1.00 0.00 O ATOM 176 CB LYS A 13 -2.939 0.274 -3.617 1.00 0.00 C ATOM 177 CG LYS A 13 -2.600 -0.639 -2.436 1.00 0.00 C ATOM 178 CD LYS A 13 -1.483 -0.038 -1.580 1.00 0.00 C ATOM 179 CE LYS A 13 -0.537 0.811 -2.432 1.00 0.00 C ATOM 180 NZ LYS A 13 -0.855 2.250 -2.282 1.00 0.00 N ATOM 0 H LYS A 13 -1.002 -1.276 -3.824 1.00 0.00 H new ATOM 0 HA LYS A 13 -3.422 -0.851 -5.329 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -2.432 1.232 -3.498 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -4.009 0.479 -3.627 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -3.489 -0.793 -1.824 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -2.293 -1.618 -2.805 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -1.915 0.575 -0.789 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -0.923 -0.837 -1.094 1.00 0.00 H new ATOM 0 HE2 LYS A 13 0.495 0.627 -2.133 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -0.622 0.521 -3.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -1.253 2.612 -3.172 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -1.548 2.374 -1.517 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 0.013 2.775 -2.052 1.00 0.00 H new ATOM 194 N PRO A 14 -2.870 1.731 -6.135 1.00 0.00 N ATOM 195 CA PRO A 14 -2.559 2.772 -7.100 1.00 0.00 C ATOM 196 C PRO A 14 -1.401 3.644 -6.612 1.00 0.00 C ATOM 197 O PRO A 14 -1.097 4.673 -7.213 1.00 0.00 O ATOM 198 CB PRO A 14 -3.855 3.549 -7.273 1.00 0.00 C ATOM 199 CG PRO A 14 -4.708 3.211 -6.062 1.00 0.00 C ATOM 200 CD PRO A 14 -4.090 2.001 -5.379 1.00 0.00 C ATOM 0 HA PRO A 14 -2.219 2.371 -8.055 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -3.663 4.621 -7.329 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -4.359 3.267 -8.197 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -4.749 4.057 -5.376 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -5.733 2.996 -6.365 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -3.869 2.207 -4.332 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -4.766 1.146 -5.400 1.00 0.00 H new ATOM 208 N ALA A 15 -0.785 3.200 -5.525 1.00 0.00 N ATOM 209 CA ALA A 15 0.334 3.927 -4.950 1.00 0.00 C ATOM 210 C ALA A 15 -0.184 5.190 -4.261 1.00 0.00 C ATOM 211 O ALA A 15 -0.864 6.006 -4.884 1.00 0.00 O ATOM 212 CB ALA A 15 1.359 4.236 -6.043 1.00 0.00 C ATOM 0 H ALA A 15 -1.040 2.346 -5.028 1.00 0.00 H new ATOM 0 HA ALA A 15 0.837 3.323 -4.195 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.198 4.781 -5.611 1.00 0.00 H new ATOM 0 HB2 ALA A 15 1.718 3.304 -6.479 1.00 0.00 H new ATOM 0 HB3 ALA A 15 0.892 4.843 -6.818 1.00 0.00 H new ATOM 218 N GLY A 16 0.154 5.313 -2.987 1.00 0.00 N ATOM 219 CA GLY A 16 -0.268 6.464 -2.207 1.00 0.00 C ATOM 220 C GLY A 16 0.864 6.962 -1.307 1.00 0.00 C ATOM 221 O GLY A 16 2.039 6.770 -1.616 1.00 0.00 O ATOM 0 H GLY A 16 0.716 4.634 -2.474 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -0.584 7.264 -2.876 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -1.132 6.198 -1.597 1.00 0.00 H new ATOM 225 N THR A 17 0.470 7.592 -0.209 1.00 0.00 N ATOM 226 CA THR A 17 1.438 8.118 0.739 1.00 0.00 C ATOM 227 C THR A 17 1.990 6.995 1.617 1.00 0.00 C ATOM 228 O THR A 17 1.294 6.019 1.893 1.00 0.00 O ATOM 229 CB THR A 17 0.757 9.235 1.536 1.00 0.00 C ATOM 230 OG1 THR A 17 -0.210 9.766 0.635 1.00 0.00 O ATOM 231 CG2 THR A 17 1.696 10.412 1.813 1.00 0.00 C ATOM 0 H THR A 17 -0.505 7.750 0.045 1.00 0.00 H new ATOM 0 HA THR A 17 2.303 8.542 0.229 1.00 0.00 H new ATOM 0 HB THR A 17 0.389 8.834 2.480 1.00 0.00 H new ATOM 0 HG1 THR A 17 -1.016 10.019 1.132 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.164 11.176 2.380 1.00 0.00 H new ATOM 0 HG22 THR A 17 2.555 10.065 2.388 1.00 0.00 H new ATOM 0 HG23 THR A 17 2.038 10.834 0.868 1.00 0.00 H new ATOM 239 N THR A 18 3.236 7.170 2.029 1.00 0.00 N ATOM 240 CA THR A 18 3.891 6.181 2.872 1.00 0.00 C ATOM 241 C THR A 18 2.962 5.750 4.008 1.00 0.00 C ATOM 242 O THR A 18 3.126 4.667 4.571 1.00 0.00 O ATOM 243 CB THR A 18 5.214 6.777 3.358 1.00 0.00 C ATOM 244 OG1 THR A 18 6.025 5.640 3.639 1.00 0.00 O ATOM 245 CG2 THR A 18 5.076 7.478 4.711 1.00 0.00 C ATOM 0 H THR A 18 3.810 7.980 1.796 1.00 0.00 H new ATOM 0 HA THR A 18 4.114 5.271 2.316 1.00 0.00 H new ATOM 0 HB THR A 18 5.588 7.484 2.617 1.00 0.00 H new ATOM 0 HG1 THR A 18 6.903 5.935 3.959 1.00 0.00 H new ATOM 0 HG21 THR A 18 6.042 7.883 5.011 1.00 0.00 H new ATOM 0 HG22 THR A 18 4.352 8.289 4.629 1.00 0.00 H new ATOM 0 HG23 THR A 18 4.735 6.762 5.459 1.00 0.00 H new ATOM 253 N CYS A 19 2.010 6.618 4.313 1.00 0.00 N ATOM 254 CA CYS A 19 1.056 6.340 5.373 1.00 0.00 C ATOM 255 C CYS A 19 -0.138 7.283 5.205 1.00 0.00 C ATOM 256 O CYS A 19 -0.370 8.152 6.043 1.00 0.00 O ATOM 257 CB CYS A 19 1.694 6.469 6.757 1.00 0.00 C ATOM 258 SG CYS A 19 2.661 5.012 7.296 1.00 0.00 S ATOM 0 H CYS A 19 1.878 7.515 3.845 1.00 0.00 H new ATOM 0 HA CYS A 19 0.716 5.307 5.297 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.347 7.342 6.761 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.907 6.656 7.488 1.00 0.00 H new ATOM 263 N TRP A 20 -0.862 7.079 4.114 1.00 0.00 N ATOM 264 CA TRP A 20 -2.026 7.900 3.825 1.00 0.00 C ATOM 265 C TRP A 20 -3.263 7.174 4.359 1.00 0.00 C ATOM 266 O TRP A 20 -3.825 7.567 5.380 1.00 0.00 O ATOM 267 CB TRP A 20 -2.118 8.216 2.331 1.00 0.00 C ATOM 268 CG TRP A 20 -2.352 9.695 2.019 1.00 0.00 C ATOM 269 CD1 TRP A 20 -3.225 10.228 1.154 1.00 0.00 C ATOM 270 CD2 TRP A 20 -1.664 10.817 2.612 1.00 0.00 C ATOM 271 NE1 TRP A 20 -3.150 11.606 1.144 1.00 0.00 N ATOM 272 CE2 TRP A 20 -2.171 11.976 2.060 1.00 0.00 C ATOM 273 CE3 TRP A 20 -0.648 10.852 3.583 1.00 0.00 C ATOM 274 CZ2 TRP A 20 -1.723 13.254 2.414 1.00 0.00 C ATOM 275 CZ3 TRP A 20 -0.209 12.138 3.926 1.00 0.00 C ATOM 276 CH2 TRP A 20 -0.711 13.314 3.378 1.00 0.00 C ATOM 0 H TRP A 20 -0.665 6.358 3.420 1.00 0.00 H new ATOM 0 HA TRP A 20 -1.948 8.867 4.323 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -1.197 7.895 1.845 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -2.929 7.631 1.896 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -3.902 9.652 0.541 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -3.710 12.237 0.570 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -0.238 9.958 4.030 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -2.136 14.146 1.967 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 0.573 12.222 4.667 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -0.321 14.270 3.696 1.00 0.00 H new ATOM 287 N LYS A 21 -3.648 6.126 3.646 1.00 0.00 N ATOM 288 CA LYS A 21 -4.807 5.341 4.036 1.00 0.00 C ATOM 289 C LYS A 21 -6.078 6.157 3.785 1.00 0.00 C ATOM 290 O LYS A 21 -6.257 7.227 4.364 1.00 0.00 O ATOM 291 CB LYS A 21 -4.664 4.854 5.477 1.00 0.00 C ATOM 292 CG LYS A 21 -6.021 4.828 6.186 1.00 0.00 C ATOM 293 CD LYS A 21 -6.921 3.738 5.603 1.00 0.00 C ATOM 294 CE LYS A 21 -8.132 3.488 6.506 1.00 0.00 C ATOM 295 NZ LYS A 21 -7.871 2.355 7.422 1.00 0.00 N ATOM 0 H LYS A 21 -3.178 5.802 2.801 1.00 0.00 H new ATOM 0 HA LYS A 21 -4.880 4.441 3.426 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -4.226 3.856 5.485 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -3.979 5.507 6.019 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -5.875 4.653 7.252 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -6.507 5.799 6.086 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -7.258 4.032 4.609 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -6.353 2.815 5.487 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -8.354 4.386 7.083 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -9.010 3.275 5.896 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -8.702 2.199 8.027 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -7.681 1.496 6.867 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -7.046 2.572 8.017 1.00 0.00 H new ATOM 309 N THR A 22 -6.927 5.619 2.921 1.00 0.00 N ATOM 310 CA THR A 22 -8.175 6.283 2.587 1.00 0.00 C ATOM 311 C THR A 22 -9.340 5.641 3.345 1.00 0.00 C ATOM 312 O THR A 22 -9.197 5.265 4.507 1.00 0.00 O ATOM 313 CB THR A 22 -8.341 6.240 1.067 1.00 0.00 C ATOM 314 OG1 THR A 22 -8.546 4.859 0.779 1.00 0.00 O ATOM 315 CG2 THR A 22 -7.048 6.586 0.327 1.00 0.00 C ATOM 0 H THR A 22 -6.775 4.731 2.443 1.00 0.00 H new ATOM 0 HA THR A 22 -8.163 7.328 2.897 1.00 0.00 H new ATOM 0 HB THR A 22 -9.127 6.933 0.768 1.00 0.00 H new ATOM 0 HG1 THR A 22 -7.804 4.335 1.146 1.00 0.00 H new ATOM 0 HG21 THR A 22 -7.221 6.541 -0.748 1.00 0.00 H new ATOM 0 HG22 THR A 22 -6.730 7.592 0.601 1.00 0.00 H new ATOM 0 HG23 THR A 22 -6.271 5.872 0.600 1.00 0.00 H new ATOM 323 N SER A 23 -10.465 5.536 2.654 1.00 0.00 N ATOM 324 CA SER A 23 -11.655 4.946 3.247 1.00 0.00 C ATOM 325 C SER A 23 -11.987 3.626 2.550 1.00 0.00 C ATOM 326 O SER A 23 -13.053 3.055 2.770 1.00 0.00 O ATOM 327 CB SER A 23 -12.844 5.904 3.164 1.00 0.00 C ATOM 328 OG SER A 23 -13.209 6.415 4.444 1.00 0.00 O ATOM 0 H SER A 23 -10.579 5.849 1.690 1.00 0.00 H new ATOM 0 HA SER A 23 -11.452 4.752 4.300 1.00 0.00 H new ATOM 0 HB2 SER A 23 -12.596 6.732 2.500 1.00 0.00 H new ATOM 0 HB3 SER A 23 -13.696 5.387 2.724 1.00 0.00 H new ATOM 0 HG SER A 23 -13.971 7.024 4.348 1.00 0.00 H new ATOM 334 N LEU A 24 -11.053 3.178 1.722 1.00 0.00 N ATOM 335 CA LEU A 24 -11.234 1.936 0.992 1.00 0.00 C ATOM 336 C LEU A 24 -10.035 1.020 1.248 1.00 0.00 C ATOM 337 O LEU A 24 -10.199 -0.188 1.417 1.00 0.00 O ATOM 338 CB LEU A 24 -11.485 2.218 -0.491 1.00 0.00 C ATOM 339 CG LEU A 24 -10.414 3.040 -1.208 1.00 0.00 C ATOM 340 CD1 LEU A 24 -9.951 2.340 -2.488 1.00 0.00 C ATOM 341 CD2 LEU A 24 -10.904 4.463 -1.480 1.00 0.00 C ATOM 0 H LEU A 24 -10.169 3.654 1.541 1.00 0.00 H new ATOM 0 HA LEU A 24 -12.120 1.411 1.348 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -11.590 1.265 -1.009 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -12.438 2.739 -0.585 1.00 0.00 H new ATOM 0 HG LEU A 24 -9.548 3.118 -0.551 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -9.189 2.946 -2.979 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -9.534 1.364 -2.239 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -10.800 2.211 -3.159 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -10.122 5.026 -1.991 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -11.795 4.427 -2.107 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -11.145 4.952 -0.536 1.00 0.00 H new ATOM 353 N THR A 25 -8.859 1.628 1.269 1.00 0.00 N ATOM 354 CA THR A 25 -7.635 0.883 1.503 1.00 0.00 C ATOM 355 C THR A 25 -6.601 1.762 2.212 1.00 0.00 C ATOM 356 O THR A 25 -6.668 2.988 2.136 1.00 0.00 O ATOM 357 CB THR A 25 -7.149 0.339 0.158 1.00 0.00 C ATOM 358 OG1 THR A 25 -7.590 -1.017 0.153 1.00 0.00 O ATOM 359 CG2 THR A 25 -5.624 0.235 0.084 1.00 0.00 C ATOM 0 H THR A 25 -8.728 2.630 1.128 1.00 0.00 H new ATOM 0 HA THR A 25 -7.808 0.038 2.170 1.00 0.00 H new ATOM 0 HB THR A 25 -7.508 0.983 -0.645 1.00 0.00 H new ATOM 0 HG1 THR A 25 -8.488 -1.070 0.541 1.00 0.00 H new ATOM 0 HG21 THR A 25 -5.333 -0.156 -0.891 1.00 0.00 H new ATOM 0 HG22 THR A 25 -5.185 1.223 0.225 1.00 0.00 H new ATOM 0 HG23 THR A 25 -5.267 -0.436 0.866 1.00 0.00 H new ATOM 367 N SER A 26 -5.671 1.100 2.884 1.00 0.00 N ATOM 368 CA SER A 26 -4.626 1.805 3.606 1.00 0.00 C ATOM 369 C SER A 26 -3.454 2.106 2.668 1.00 0.00 C ATOM 370 O SER A 26 -2.413 1.455 2.743 1.00 0.00 O ATOM 371 CB SER A 26 -4.145 0.995 4.811 1.00 0.00 C ATOM 372 OG SER A 26 -4.520 1.602 6.046 1.00 0.00 O ATOM 0 H SER A 26 -5.619 0.083 2.944 1.00 0.00 H new ATOM 0 HA SER A 26 -5.040 2.743 3.975 1.00 0.00 H new ATOM 0 HB2 SER A 26 -4.560 -0.011 4.761 1.00 0.00 H new ATOM 0 HB3 SER A 26 -3.060 0.894 4.771 1.00 0.00 H new ATOM 0 HG SER A 26 -4.196 1.054 6.791 1.00 0.00 H new ATOM 378 N HIS A 27 -3.665 3.092 1.808 1.00 0.00 N ATOM 379 CA HIS A 27 -2.639 3.487 0.858 1.00 0.00 C ATOM 380 C HIS A 27 -1.288 3.580 1.570 1.00 0.00 C ATOM 381 O HIS A 27 -0.241 3.586 0.925 1.00 0.00 O ATOM 382 CB HIS A 27 -3.027 4.785 0.149 1.00 0.00 C ATOM 383 CG HIS A 27 -4.339 4.711 -0.594 1.00 0.00 C ATOM 384 ND1 HIS A 27 -5.404 3.872 -0.440 1.00 0.00 N flip ATOM 385 CD2 HIS A 27 -4.664 5.570 -1.630 1.00 0.00 C flip ATOM 386 CE1 HIS A 27 -6.329 4.203 -1.332 1.00 0.00 C flip ATOM 387 NE2 HIS A 27 -5.873 5.253 -2.071 1.00 0.00 N flip ATOM 0 H HIS A 27 -4.531 3.628 1.749 1.00 0.00 H new ATOM 0 HA HIS A 27 -2.548 2.730 0.080 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -3.083 5.586 0.886 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -2.238 5.053 -0.554 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -4.039 6.363 -2.013 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -7.287 3.719 -1.453 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -6.374 5.714 -2.830 1.00 0.00 H new ATOM 396 N TYR A 28 -1.355 3.653 2.892 1.00 0.00 N ATOM 397 CA TYR A 28 -0.150 3.746 3.698 1.00 0.00 C ATOM 398 C TYR A 28 1.015 3.012 3.030 1.00 0.00 C ATOM 399 O TYR A 28 1.243 1.833 3.294 1.00 0.00 O ATOM 400 CB TYR A 28 -0.476 3.059 5.025 1.00 0.00 C ATOM 401 CG TYR A 28 -0.757 4.028 6.176 1.00 0.00 C ATOM 402 CD1 TYR A 28 -1.718 5.009 6.032 1.00 0.00 C ATOM 403 CD2 TYR A 28 -0.051 3.922 7.355 1.00 0.00 C ATOM 404 CE1 TYR A 28 -1.982 5.921 7.115 1.00 0.00 C ATOM 405 CE2 TYR A 28 -0.315 4.834 8.438 1.00 0.00 C ATOM 406 CZ TYR A 28 -1.268 5.789 8.264 1.00 0.00 C ATOM 407 OH TYR A 28 -1.517 6.650 9.287 1.00 0.00 O ATOM 0 H TYR A 28 -2.225 3.650 3.424 1.00 0.00 H new ATOM 0 HA TYR A 28 0.145 4.787 3.828 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -1.345 2.416 4.885 1.00 0.00 H new ATOM 0 HB3 TYR A 28 0.357 2.414 5.302 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -2.271 5.092 5.108 1.00 0.00 H new ATOM 0 HD2 TYR A 28 0.701 3.155 7.467 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -2.731 6.693 7.016 1.00 0.00 H new ATOM 0 HE2 TYR A 28 0.231 4.761 9.367 1.00 0.00 H new ATOM 0 HH TYR A 28 -0.933 6.436 10.044 1.00 0.00 H new ATOM 417 N CYS A 29 1.721 3.743 2.179 1.00 0.00 N ATOM 418 CA CYS A 29 2.857 3.175 1.472 1.00 0.00 C ATOM 419 C CYS A 29 3.112 4.016 0.219 1.00 0.00 C ATOM 420 O CYS A 29 2.492 5.062 0.034 1.00 0.00 O ATOM 421 CB CYS A 29 2.633 1.699 1.134 1.00 0.00 C ATOM 422 SG CYS A 29 3.698 0.531 2.056 1.00 0.00 S ATOM 0 H CYS A 29 1.529 4.721 1.964 1.00 0.00 H new ATOM 0 HA CYS A 29 3.738 3.203 2.113 1.00 0.00 H new ATOM 0 HB2 CYS A 29 1.590 1.450 1.330 1.00 0.00 H new ATOM 0 HB3 CYS A 29 2.800 1.556 0.066 1.00 0.00 H new ATOM 427 N THR A 30 4.022 3.526 -0.609 1.00 0.00 N ATOM 428 CA THR A 30 4.367 4.219 -1.839 1.00 0.00 C ATOM 429 C THR A 30 4.771 3.215 -2.920 1.00 0.00 C ATOM 430 O THR A 30 4.136 3.138 -3.970 1.00 0.00 O ATOM 431 CB THR A 30 5.459 5.240 -1.515 1.00 0.00 C ATOM 432 OG1 THR A 30 6.151 5.409 -2.749 1.00 0.00 O ATOM 433 CG2 THR A 30 6.520 4.683 -0.565 1.00 0.00 C ATOM 0 H THR A 30 4.532 2.656 -0.452 1.00 0.00 H new ATOM 0 HA THR A 30 3.511 4.757 -2.245 1.00 0.00 H new ATOM 0 HB THR A 30 5.007 6.127 -1.071 1.00 0.00 H new ATOM 0 HG1 THR A 30 6.877 6.057 -2.631 1.00 0.00 H new ATOM 0 HG21 THR A 30 7.271 5.449 -0.369 1.00 0.00 H new ATOM 0 HG22 THR A 30 6.050 4.387 0.373 1.00 0.00 H new ATOM 0 HG23 THR A 30 6.997 3.816 -1.021 1.00 0.00 H new ATOM 441 N GLY A 31 5.831 2.473 -2.626 1.00 0.00 N ATOM 442 CA GLY A 31 6.328 1.478 -3.561 1.00 0.00 C ATOM 443 C GLY A 31 7.803 1.172 -3.300 1.00 0.00 C ATOM 444 O GLY A 31 8.661 2.037 -3.468 1.00 0.00 O ATOM 0 H GLY A 31 6.358 2.542 -1.755 1.00 0.00 H new ATOM 0 HA2 GLY A 31 5.741 0.564 -3.471 1.00 0.00 H new ATOM 0 HA3 GLY A 31 6.202 1.838 -4.582 1.00 0.00 H new ATOM 448 N LYS A 32 8.055 -0.064 -2.892 1.00 0.00 N ATOM 449 CA LYS A 32 9.412 -0.496 -2.605 1.00 0.00 C ATOM 450 C LYS A 32 10.159 0.627 -1.883 1.00 0.00 C ATOM 451 O LYS A 32 11.380 0.736 -1.991 1.00 0.00 O ATOM 452 CB LYS A 32 10.104 -0.971 -3.884 1.00 0.00 C ATOM 453 CG LYS A 32 9.741 -0.077 -5.069 1.00 0.00 C ATOM 454 CD LYS A 32 10.487 1.256 -5.000 1.00 0.00 C ATOM 455 CE LYS A 32 11.672 1.272 -5.968 1.00 0.00 C ATOM 456 NZ LYS A 32 11.987 2.659 -6.378 1.00 0.00 N ATOM 0 H LYS A 32 7.342 -0.780 -2.754 1.00 0.00 H new ATOM 0 HA LYS A 32 9.404 -1.356 -1.935 1.00 0.00 H new ATOM 0 HB2 LYS A 32 11.184 -0.968 -3.739 1.00 0.00 H new ATOM 0 HB3 LYS A 32 9.814 -2.000 -4.098 1.00 0.00 H new ATOM 0 HG2 LYS A 32 9.985 -0.586 -6.001 1.00 0.00 H new ATOM 0 HG3 LYS A 32 8.666 0.104 -5.077 1.00 0.00 H new ATOM 0 HD2 LYS A 32 9.805 2.071 -5.241 1.00 0.00 H new ATOM 0 HD3 LYS A 32 10.841 1.426 -3.983 1.00 0.00 H new ATOM 0 HE2 LYS A 32 12.543 0.820 -5.494 1.00 0.00 H new ATOM 0 HE3 LYS A 32 11.440 0.670 -6.847 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 12.793 2.652 -7.035 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 11.160 3.078 -6.849 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 12.229 3.223 -5.538 1.00 0.00 H new ATOM 470 N SER A 33 9.394 1.434 -1.161 1.00 0.00 N ATOM 471 CA SER A 33 9.969 2.546 -0.421 1.00 0.00 C ATOM 472 C SER A 33 9.013 2.983 0.691 1.00 0.00 C ATOM 473 O SER A 33 8.750 4.174 0.855 1.00 0.00 O ATOM 474 CB SER A 33 10.279 3.722 -1.348 1.00 0.00 C ATOM 475 OG SER A 33 11.414 4.462 -0.908 1.00 0.00 O ATOM 0 H SER A 33 8.382 1.340 -1.073 1.00 0.00 H new ATOM 0 HA SER A 33 10.907 2.213 0.024 1.00 0.00 H new ATOM 0 HB2 SER A 33 10.457 3.351 -2.357 1.00 0.00 H new ATOM 0 HB3 SER A 33 9.413 4.382 -1.399 1.00 0.00 H new ATOM 0 HG SER A 33 11.581 5.204 -1.527 1.00 0.00 H new ATOM 481 N CYS A 34 8.518 1.998 1.424 1.00 0.00 N ATOM 482 CA CYS A 34 7.596 2.266 2.515 1.00 0.00 C ATOM 483 C CYS A 34 7.684 1.109 3.514 1.00 0.00 C ATOM 484 O CYS A 34 8.717 0.448 3.615 1.00 0.00 O ATOM 485 CB CYS A 34 6.169 2.478 2.010 1.00 0.00 C ATOM 486 SG CYS A 34 5.375 0.987 1.306 1.00 0.00 S ATOM 0 H CYS A 34 8.738 1.012 1.284 1.00 0.00 H new ATOM 0 HA CYS A 34 7.876 3.195 3.012 1.00 0.00 H new ATOM 0 HB2 CYS A 34 5.557 2.843 2.835 1.00 0.00 H new ATOM 0 HB3 CYS A 34 6.180 3.260 1.251 1.00 0.00 H new ATOM 491 N ASP A 35 6.587 0.901 4.225 1.00 0.00 N ATOM 492 CA ASP A 35 6.526 -0.164 5.211 1.00 0.00 C ATOM 493 C ASP A 35 5.254 -0.008 6.048 1.00 0.00 C ATOM 494 O ASP A 35 5.254 -0.295 7.245 1.00 0.00 O ATOM 495 CB ASP A 35 7.726 -0.105 6.160 1.00 0.00 C ATOM 496 CG ASP A 35 8.403 -1.451 6.430 1.00 0.00 C ATOM 497 OD1 ASP A 35 7.994 -2.204 7.325 1.00 0.00 O ATOM 498 OD2 ASP A 35 9.406 -1.719 5.663 1.00 0.00 O ATOM 0 H ASP A 35 5.733 1.452 4.138 1.00 0.00 H new ATOM 0 HA ASP A 35 6.532 -1.116 4.680 1.00 0.00 H new ATOM 0 HB2 ASP A 35 8.465 0.580 5.745 1.00 0.00 H new ATOM 0 HB3 ASP A 35 7.399 0.317 7.110 1.00 0.00 H new ATOM 504 N CYS A 36 4.202 0.449 5.386 1.00 0.00 N ATOM 505 CA CYS A 36 2.926 0.647 6.054 1.00 0.00 C ATOM 506 C CYS A 36 1.926 -0.364 5.490 1.00 0.00 C ATOM 507 O CYS A 36 2.208 -1.033 4.497 1.00 0.00 O ATOM 508 CB CYS A 36 2.428 2.087 5.904 1.00 0.00 C ATOM 509 SG CYS A 36 3.248 3.301 7.000 1.00 0.00 S ATOM 0 H CYS A 36 4.206 0.688 4.394 1.00 0.00 H new ATOM 0 HA CYS A 36 3.043 0.481 7.125 1.00 0.00 H new ATOM 0 HB2 CYS A 36 2.569 2.399 4.869 1.00 0.00 H new ATOM 0 HB3 CYS A 36 1.356 2.108 6.100 1.00 0.00 H new ATOM 514 N PRO A 37 0.749 -0.446 6.165 1.00 0.00 N ATOM 515 CA PRO A 37 -0.295 -1.364 5.743 1.00 0.00 C ATOM 516 C PRO A 37 -1.008 -0.845 4.492 1.00 0.00 C ATOM 517 O PRO A 37 -1.002 0.355 4.223 1.00 0.00 O ATOM 518 CB PRO A 37 -1.217 -1.492 6.944 1.00 0.00 C ATOM 519 CG PRO A 37 -0.919 -0.290 7.826 1.00 0.00 C ATOM 520 CD PRO A 37 0.381 0.331 7.345 1.00 0.00 C ATOM 0 HA PRO A 37 0.095 -2.340 5.453 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -2.262 -1.501 6.635 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -1.035 -2.424 7.479 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -1.731 0.435 7.771 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -0.834 -0.594 8.869 1.00 0.00 H new ATOM 0 HD2 PRO A 37 0.249 1.385 7.100 1.00 0.00 H new ATOM 0 HD3 PRO A 37 1.154 0.276 8.112 1.00 0.00 H new ATOM 528 N LEU A 38 -1.605 -1.775 3.762 1.00 0.00 N ATOM 529 CA LEU A 38 -2.322 -1.428 2.547 1.00 0.00 C ATOM 530 C LEU A 38 -3.509 -2.377 2.370 1.00 0.00 C ATOM 531 O LEU A 38 -3.693 -2.952 1.299 1.00 0.00 O ATOM 532 CB LEU A 38 -1.369 -1.404 1.351 1.00 0.00 C ATOM 533 CG LEU A 38 -0.208 -0.411 1.437 1.00 0.00 C ATOM 534 CD1 LEU A 38 0.920 -0.801 0.479 1.00 0.00 C ATOM 535 CD2 LEU A 38 -0.692 1.021 1.201 1.00 0.00 C ATOM 0 H LEU A 38 -1.607 -2.769 3.989 1.00 0.00 H new ATOM 0 HA LEU A 38 -2.729 -0.420 2.620 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -0.956 -2.404 1.221 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -1.948 -1.179 0.455 1.00 0.00 H new ATOM 0 HG LEU A 38 0.200 -0.450 2.447 1.00 0.00 H new ATOM 0 HD11 LEU A 38 1.732 -0.079 0.560 1.00 0.00 H new ATOM 0 HD12 LEU A 38 1.290 -1.793 0.737 1.00 0.00 H new ATOM 0 HD13 LEU A 38 0.542 -0.809 -0.544 1.00 0.00 H new ATOM 0 HD21 LEU A 38 0.153 1.706 1.268 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -1.142 1.095 0.211 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -1.433 1.284 1.956 1.00 0.00 H new ATOM 547 N TYR A 39 -4.283 -2.512 3.436 1.00 0.00 N ATOM 548 CA TYR A 39 -5.446 -3.382 3.412 1.00 0.00 C ATOM 549 C TYR A 39 -6.568 -2.822 4.286 1.00 0.00 C ATOM 550 O TYR A 39 -6.313 -2.062 5.220 1.00 0.00 O ATOM 551 CB TYR A 39 -4.983 -4.720 3.991 1.00 0.00 C ATOM 552 CG TYR A 39 -5.077 -4.804 5.516 1.00 0.00 C ATOM 553 CD1 TYR A 39 -4.276 -4.002 6.304 1.00 0.00 C ATOM 554 CD2 TYR A 39 -5.966 -5.682 6.106 1.00 0.00 C ATOM 555 CE1 TYR A 39 -4.365 -4.081 7.738 1.00 0.00 C ATOM 556 CE2 TYR A 39 -6.054 -5.760 7.541 1.00 0.00 C ATOM 557 CZ TYR A 39 -5.250 -4.956 8.286 1.00 0.00 C ATOM 558 OH TYR A 39 -5.334 -5.031 9.641 1.00 0.00 O ATOM 0 H TYR A 39 -4.127 -2.033 4.323 1.00 0.00 H new ATOM 0 HA TYR A 39 -5.833 -3.477 2.398 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -5.582 -5.520 3.556 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -3.950 -4.896 3.691 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -3.582 -3.315 5.844 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -6.594 -6.309 5.491 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -3.743 -3.459 8.365 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -6.744 -6.442 8.015 1.00 0.00 H new ATOM 0 HH TYR A 39 -6.008 -5.697 9.891 1.00 0.00 H new