USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 244 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 Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS : no HE2:sc= -1.12 X(o=-1.1,f=-1.1) USER MOD Single : A 24 THR OG1 : rot -32:sc= 0.0896 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 0.834 0.870 -1.610 1.00 74.33 N ATOM 2 CA SER A 1 1.979 0.031 -1.278 1.00 21.34 C ATOM 3 C SER A 1 1.888 -1.317 -1.988 1.00 71.34 C ATOM 4 O SER A 1 2.010 -2.369 -1.363 1.00 70.12 O ATOM 5 CB SER A 1 2.060 -0.182 0.235 1.00 22.10 C ATOM 6 OG SER A 1 3.384 -0.488 0.636 1.00 13.30 O ATOM 0 H1 SER A 1 0.917 1.782 -1.116 1.00 74.33 H new ATOM 0 H2 SER A 1 0.809 1.033 -2.637 1.00 74.33 H new ATOM 0 H3 SER A 1 -0.042 0.394 -1.314 1.00 74.33 H new ATOM 0 HA SER A 1 2.882 0.540 -1.615 1.00 21.34 H new ATOM 0 HB2 SER A 1 1.719 0.716 0.751 1.00 22.10 H new ATOM 0 HB3 SER A 1 1.392 -0.992 0.528 1.00 22.10 H new ATOM 0 HG SER A 1 3.410 -0.618 1.607 1.00 13.30 H new ATOM 12 N GLU A 2 1.675 -1.274 -3.300 1.00 3.21 N ATOM 13 CA GLU A 2 1.567 -2.490 -4.096 1.00 22.02 C ATOM 14 C GLU A 2 2.795 -2.670 -4.985 1.00 22.14 C ATOM 15 O GLU A 2 2.748 -3.377 -5.991 1.00 43.34 O ATOM 16 CB GLU A 2 0.302 -2.454 -4.955 1.00 41.25 C ATOM 17 CG GLU A 2 -0.984 -2.560 -4.153 1.00 33.42 C ATOM 18 CD GLU A 2 -2.209 -2.176 -4.959 1.00 20.34 C ATOM 19 OE1 GLU A 2 -3.277 -1.958 -4.349 1.00 20.24 O ATOM 20 OE2 GLU A 2 -2.098 -2.093 -6.200 1.00 22.03 O1- ATOM 0 H GLU A 2 1.574 -0.410 -3.833 1.00 3.21 H new ATOM 0 HA GLU A 2 1.508 -3.337 -3.412 1.00 22.02 H new ATOM 0 HB2 GLU A 2 0.288 -1.526 -5.527 1.00 41.25 H new ATOM 0 HB3 GLU A 2 0.339 -3.271 -5.675 1.00 41.25 H new ATOM 0 HG2 GLU A 2 -1.098 -3.582 -3.790 1.00 33.42 H new ATOM 0 HG3 GLU A 2 -0.915 -1.916 -3.276 1.00 33.42 H new ATOM 27 N CYS A 3 3.891 -2.023 -4.605 1.00 72.21 N ATOM 28 CA CYS A 3 5.132 -2.108 -5.366 1.00 23.32 C ATOM 29 C CYS A 3 6.291 -2.536 -4.471 1.00 52.45 C ATOM 30 O CYS A 3 6.178 -2.526 -3.245 1.00 31.55 O ATOM 31 CB CYS A 3 5.448 -0.762 -6.020 1.00 3.33 C ATOM 32 SG CYS A 3 5.172 0.675 -4.934 1.00 44.42 S ATOM 0 H CYS A 3 3.945 -1.434 -3.774 1.00 72.21 H new ATOM 0 HA CYS A 3 5.000 -2.860 -6.144 1.00 23.32 H new ATOM 0 HB2 CYS A 3 6.488 -0.764 -6.345 1.00 3.33 H new ATOM 0 HB3 CYS A 3 4.834 -0.652 -6.914 1.00 3.33 H new ATOM 37 N ARG A 4 7.405 -2.910 -5.093 1.00 40.53 N ATOM 38 CA ARG A 4 8.585 -3.341 -4.353 1.00 34.14 C ATOM 39 C ARG A 4 9.407 -2.141 -3.894 1.00 32.42 C ATOM 40 O ARG A 4 9.604 -1.186 -4.645 1.00 71.00 O ATOM 41 CB ARG A 4 9.447 -4.263 -5.217 1.00 55.34 C ATOM 42 CG ARG A 4 8.646 -5.299 -5.988 1.00 2.03 C ATOM 43 CD ARG A 4 9.528 -6.091 -6.941 1.00 4.40 C ATOM 44 NE ARG A 4 10.185 -7.213 -6.275 1.00 40.22 N ATOM 45 CZ ARG A 4 10.665 -8.270 -6.920 1.00 0.30 C ATOM 46 NH1 ARG A 4 10.565 -8.348 -8.239 1.00 63.31 N1+ ATOM 47 NH2 ARG A 4 11.249 -9.251 -6.244 1.00 72.40 N ATOM 0 H ARG A 4 7.515 -2.923 -6.107 1.00 40.53 H new ATOM 0 HA ARG A 4 8.250 -3.889 -3.472 1.00 34.14 H new ATOM 0 HB2 ARG A 4 10.017 -3.658 -5.922 1.00 55.34 H new ATOM 0 HB3 ARG A 4 10.169 -4.774 -4.580 1.00 55.34 H new ATOM 0 HG2 ARG A 4 8.162 -5.980 -5.288 1.00 2.03 H new ATOM 0 HG3 ARG A 4 7.854 -4.804 -6.550 1.00 2.03 H new ATOM 0 HD2 ARG A 4 8.924 -6.464 -7.768 1.00 4.40 H new ATOM 0 HD3 ARG A 4 10.283 -5.431 -7.369 1.00 4.40 H new ATOM 0 HE ARG A 4 10.280 -7.183 -5.260 1.00 40.22 H new ATOM 0 HH11 ARG A 4 10.118 -7.595 -8.762 1.00 63.31 H new ATOM 0 HH12 ARG A 4 10.935 -9.161 -8.731 1.00 63.31 H new ATOM 0 HH21 ARG A 4 11.329 -9.193 -5.229 1.00 72.40 H new ATOM 0 HH22 ARG A 4 11.618 -10.063 -6.740 1.00 72.40 H new ATOM 61 N TYR A 5 9.886 -2.197 -2.656 1.00 12.35 N ATOM 62 CA TYR A 5 10.685 -1.113 -2.095 1.00 0.42 C ATOM 63 C TYR A 5 12.032 -1.008 -2.802 1.00 21.55 C ATOM 64 O TYR A 5 12.398 -1.874 -3.599 1.00 40.25 O ATOM 65 CB TYR A 5 10.897 -1.331 -0.596 1.00 44.45 C ATOM 66 CG TYR A 5 9.960 -0.523 0.272 1.00 32.11 C ATOM 67 CD1 TYR A 5 9.039 -1.149 1.104 1.00 2.41 C ATOM 68 CD2 TYR A 5 9.994 0.865 0.261 1.00 54.34 C ATOM 69 CE1 TYR A 5 8.180 -0.415 1.899 1.00 64.52 C ATOM 70 CE2 TYR A 5 9.139 1.608 1.054 1.00 50.21 C ATOM 71 CZ TYR A 5 8.234 0.963 1.871 1.00 45.44 C ATOM 72 OH TYR A 5 7.381 1.698 2.660 1.00 23.13 O ATOM 0 H TYR A 5 9.735 -2.981 -2.022 1.00 12.35 H new ATOM 0 HA TYR A 5 10.143 -0.179 -2.246 1.00 0.42 H new ATOM 0 HB2 TYR A 5 10.767 -2.389 -0.369 1.00 44.45 H new ATOM 0 HB3 TYR A 5 11.926 -1.075 -0.342 1.00 44.45 H new ATOM 0 HD1 TYR A 5 8.994 -2.228 1.129 1.00 2.41 H new ATOM 0 HD2 TYR A 5 10.701 1.373 -0.378 1.00 54.34 H new ATOM 0 HE1 TYR A 5 7.470 -0.918 2.539 1.00 64.52 H new ATOM 0 HE2 TYR A 5 9.180 2.687 1.034 1.00 50.21 H new ATOM 0 HH TYR A 5 7.550 2.654 2.522 1.00 23.13 H new ATOM 82 N LEU A 6 12.768 0.057 -2.503 1.00 32.24 N ATOM 83 CA LEU A 6 14.077 0.276 -3.109 1.00 72.41 C ATOM 84 C LEU A 6 14.880 -1.019 -3.154 1.00 64.43 C ATOM 85 O LEU A 6 14.960 -1.747 -2.163 1.00 61.20 O ATOM 86 CB LEU A 6 14.849 1.342 -2.328 1.00 2.51 C ATOM 87 CG LEU A 6 15.921 2.102 -3.110 1.00 43.01 C ATOM 88 CD1 LEU A 6 15.311 3.291 -3.835 1.00 54.24 C ATOM 89 CD2 LEU A 6 17.038 2.555 -2.182 1.00 52.12 C ATOM 0 H LEU A 6 12.481 0.782 -1.845 1.00 32.24 H new ATOM 0 HA LEU A 6 13.924 0.622 -4.131 1.00 72.41 H new ATOM 0 HB2 LEU A 6 14.134 2.065 -1.934 1.00 2.51 H new ATOM 0 HB3 LEU A 6 15.323 0.864 -1.471 1.00 2.51 H new ATOM 0 HG LEU A 6 16.346 1.429 -3.854 1.00 43.01 H new ATOM 0 HD11 LEU A 6 16.089 3.820 -4.386 1.00 54.24 H new ATOM 0 HD12 LEU A 6 14.548 2.941 -4.530 1.00 54.24 H new ATOM 0 HD13 LEU A 6 14.858 3.966 -3.109 1.00 54.24 H new ATOM 0 HD21 LEU A 6 17.792 3.094 -2.756 1.00 52.12 H new ATOM 0 HD22 LEU A 6 16.629 3.211 -1.414 1.00 52.12 H new ATOM 0 HD23 LEU A 6 17.495 1.685 -1.710 1.00 52.12 H new ATOM 101 N PHE A 7 15.476 -1.300 -4.307 1.00 41.05 N ATOM 102 CA PHE A 7 16.275 -2.507 -4.481 1.00 52.12 C ATOM 103 C PHE A 7 15.430 -3.757 -4.254 1.00 40.21 C ATOM 104 O PHE A 7 15.809 -4.647 -3.495 1.00 5.32 O ATOM 105 CB PHE A 7 17.464 -2.500 -3.518 1.00 60.43 C ATOM 106 CG PHE A 7 18.437 -1.386 -3.776 1.00 11.30 C ATOM 107 CD1 PHE A 7 18.567 -0.340 -2.876 1.00 13.42 C ATOM 108 CD2 PHE A 7 19.222 -1.383 -4.918 1.00 31.42 C ATOM 109 CE1 PHE A 7 19.462 0.686 -3.109 1.00 3.14 C ATOM 110 CE2 PHE A 7 20.119 -0.359 -5.156 1.00 13.15 C ATOM 111 CZ PHE A 7 20.238 0.678 -4.252 1.00 61.30 C ATOM 0 H PHE A 7 15.421 -0.708 -5.136 1.00 41.05 H new ATOM 0 HA PHE A 7 16.646 -2.522 -5.506 1.00 52.12 H new ATOM 0 HB2 PHE A 7 17.093 -2.419 -2.496 1.00 60.43 H new ATOM 0 HB3 PHE A 7 17.987 -3.453 -3.592 1.00 60.43 H new ATOM 0 HD1 PHE A 7 17.961 -0.327 -1.982 1.00 13.42 H new ATOM 0 HD2 PHE A 7 19.132 -2.190 -5.630 1.00 31.42 H new ATOM 0 HE1 PHE A 7 19.555 1.494 -2.398 1.00 3.14 H new ATOM 0 HE2 PHE A 7 20.727 -0.370 -6.049 1.00 13.15 H new ATOM 0 HZ PHE A 7 20.936 1.481 -4.438 1.00 61.30 H new ATOM 121 N GLY A 8 14.279 -3.815 -4.918 1.00 5.35 N ATOM 122 CA GLY A 8 13.396 -4.958 -4.774 1.00 71.54 C ATOM 123 C GLY A 8 13.691 -6.048 -5.785 1.00 51.24 C ATOM 124 O GLY A 8 13.058 -7.104 -5.772 1.00 35.43 O ATOM 0 H GLY A 8 13.943 -3.091 -5.553 1.00 5.35 H new ATOM 0 HA2 GLY A 8 13.493 -5.364 -3.767 1.00 71.54 H new ATOM 0 HA3 GLY A 8 12.362 -4.631 -4.887 1.00 71.54 H new ATOM 128 N GLY A 9 14.654 -5.793 -6.666 1.00 52.05 N ATOM 129 CA GLY A 9 15.013 -6.770 -7.676 1.00 44.25 C ATOM 130 C GLY A 9 13.968 -6.885 -8.768 1.00 50.22 C ATOM 131 O GLY A 9 13.527 -7.985 -9.103 1.00 4.32 O ATOM 0 H GLY A 9 15.192 -4.927 -6.698 1.00 52.05 H new ATOM 0 HA2 GLY A 9 15.969 -6.494 -8.120 1.00 44.25 H new ATOM 0 HA3 GLY A 9 15.149 -7.743 -7.204 1.00 44.25 H new ATOM 135 N CYS A 10 13.569 -5.747 -9.325 1.00 42.55 N ATOM 136 CA CYS A 10 12.567 -5.723 -10.384 1.00 13.14 C ATOM 137 C CYS A 10 13.213 -5.947 -11.748 1.00 3.32 C ATOM 138 O CYS A 10 14.433 -6.067 -11.858 1.00 4.52 O ATOM 139 CB CYS A 10 11.816 -4.390 -10.375 1.00 72.22 C ATOM 140 SG CYS A 10 12.813 -2.971 -10.934 1.00 32.34 S ATOM 0 H CYS A 10 13.924 -4.828 -9.060 1.00 42.55 H new ATOM 0 HA CYS A 10 11.859 -6.531 -10.199 1.00 13.14 H new ATOM 0 HB2 CYS A 10 10.937 -4.476 -11.013 1.00 72.22 H new ATOM 0 HB3 CYS A 10 11.458 -4.193 -9.364 1.00 72.22 H new ATOM 145 N LYS A 11 12.386 -6.002 -12.786 1.00 62.05 N ATOM 146 CA LYS A 11 12.873 -6.209 -14.144 1.00 32.33 C ATOM 147 C LYS A 11 12.322 -5.147 -15.090 1.00 12.44 C ATOM 148 O LYS A 11 13.008 -4.702 -16.011 1.00 12.21 O ATOM 149 CB LYS A 11 12.482 -7.603 -14.643 1.00 32.25 C ATOM 150 CG LYS A 11 13.078 -8.731 -13.820 1.00 34.31 C ATOM 151 CD LYS A 11 12.678 -10.091 -14.368 1.00 51.32 C ATOM 152 CE LYS A 11 13.609 -10.538 -15.485 1.00 2.34 C ATOM 153 NZ LYS A 11 13.097 -11.750 -16.182 1.00 12.24 N1+ ATOM 0 H LYS A 11 11.373 -5.906 -12.712 1.00 62.05 H new ATOM 0 HA LYS A 11 13.960 -6.127 -14.128 1.00 32.33 H new ATOM 0 HB2 LYS A 11 11.396 -7.692 -14.634 1.00 32.25 H new ATOM 0 HB3 LYS A 11 12.802 -7.712 -15.679 1.00 32.25 H new ATOM 0 HG2 LYS A 11 14.165 -8.645 -13.815 1.00 34.31 H new ATOM 0 HG3 LYS A 11 12.747 -8.643 -12.785 1.00 34.31 H new ATOM 0 HD2 LYS A 11 12.693 -10.827 -13.564 1.00 51.32 H new ATOM 0 HD3 LYS A 11 11.655 -10.047 -14.741 1.00 51.32 H new ATOM 0 HE2 LYS A 11 13.728 -9.728 -16.205 1.00 2.34 H new ATOM 0 HE3 LYS A 11 14.597 -10.746 -15.073 1.00 2.34 H new ATOM 0 HZ1 LYS A 11 13.759 -12.023 -16.936 1.00 12.24 H new ATOM 0 HZ2 LYS A 11 13.008 -12.531 -15.501 1.00 12.24 H new ATOM 0 HZ3 LYS A 11 12.166 -11.544 -16.597 1.00 12.24 H new ATOM 167 N THR A 12 11.077 -4.740 -14.855 1.00 33.34 N ATOM 168 CA THR A 12 10.433 -3.730 -15.684 1.00 74.44 C ATOM 169 C THR A 12 9.702 -2.702 -14.829 1.00 61.32 C ATOM 170 O THR A 12 9.461 -2.923 -13.642 1.00 33.41 O ATOM 171 CB THR A 12 9.435 -4.365 -16.670 1.00 12.12 C ATOM 172 OG1 THR A 12 8.395 -5.036 -15.949 1.00 74.21 O ATOM 173 CG2 THR A 12 10.136 -5.350 -17.593 1.00 74.35 C ATOM 0 H THR A 12 10.495 -5.096 -14.096 1.00 33.34 H new ATOM 0 HA THR A 12 11.223 -3.234 -16.248 1.00 74.44 H new ATOM 0 HB THR A 12 9.002 -3.570 -17.277 1.00 12.12 H new ATOM 0 HG1 THR A 12 7.763 -5.436 -16.583 1.00 74.21 H new ATOM 0 HG21 THR A 12 9.410 -5.785 -18.280 1.00 74.35 H new ATOM 0 HG22 THR A 12 10.907 -4.830 -18.162 1.00 74.35 H new ATOM 0 HG23 THR A 12 10.594 -6.142 -17.000 1.00 74.35 H new ATOM 181 N THR A 13 9.351 -1.573 -15.440 1.00 12.45 N ATOM 182 CA THR A 13 8.647 -0.510 -14.734 1.00 60.12 C ATOM 183 C THR A 13 7.322 -1.007 -14.171 1.00 14.34 C ATOM 184 O THR A 13 6.882 -0.564 -13.110 1.00 4.41 O ATOM 185 CB THR A 13 8.381 0.695 -15.657 1.00 4.15 C ATOM 186 OG1 THR A 13 9.591 1.084 -16.316 1.00 13.34 O ATOM 187 CG2 THR A 13 7.827 1.870 -14.865 1.00 74.33 C ATOM 0 H THR A 13 9.543 -1.372 -16.421 1.00 12.45 H new ATOM 0 HA THR A 13 9.291 -0.195 -13.913 1.00 60.12 H new ATOM 0 HB THR A 13 7.642 0.399 -16.402 1.00 4.15 H new ATOM 0 HG1 THR A 13 9.413 1.849 -16.902 1.00 13.34 H new ATOM 0 HG21 THR A 13 7.647 2.709 -15.537 1.00 74.33 H new ATOM 0 HG22 THR A 13 6.891 1.579 -14.389 1.00 74.33 H new ATOM 0 HG23 THR A 13 8.546 2.165 -14.101 1.00 74.33 H new ATOM 195 N ALA A 14 6.689 -1.932 -14.886 1.00 74.14 N ATOM 196 CA ALA A 14 5.414 -2.491 -14.455 1.00 31.12 C ATOM 197 C ALA A 14 5.558 -3.222 -13.126 1.00 2.23 C ATOM 198 O ALA A 14 4.594 -3.351 -12.370 1.00 20.44 O ATOM 199 CB ALA A 14 4.863 -3.429 -15.519 1.00 54.25 C ATOM 0 H ALA A 14 7.039 -2.310 -15.766 1.00 74.14 H new ATOM 0 HA ALA A 14 4.713 -1.668 -14.313 1.00 31.12 H new ATOM 0 HB1 ALA A 14 3.910 -3.840 -15.184 1.00 54.25 H new ATOM 0 HB2 ALA A 14 4.714 -2.878 -16.448 1.00 54.25 H new ATOM 0 HB3 ALA A 14 5.569 -4.242 -15.688 1.00 54.25 H new ATOM 205 N ASP A 15 6.765 -3.701 -12.845 1.00 51.31 N ATOM 206 CA ASP A 15 7.034 -4.420 -11.606 1.00 42.14 C ATOM 207 C ASP A 15 6.908 -3.493 -10.401 1.00 72.54 C ATOM 208 O ASP A 15 6.577 -3.931 -9.299 1.00 75.32 O ATOM 209 CB ASP A 15 8.432 -5.039 -11.644 1.00 54.21 C ATOM 210 CG ASP A 15 8.576 -6.077 -12.739 1.00 61.12 C ATOM 211 OD1 ASP A 15 9.681 -6.643 -12.879 1.00 31.22 O ATOM 212 OD2 ASP A 15 7.585 -6.325 -13.457 1.00 3.21 O1- ATOM 0 H ASP A 15 7.573 -3.604 -13.460 1.00 51.31 H new ATOM 0 HA ASP A 15 6.295 -5.215 -11.509 1.00 42.14 H new ATOM 0 HB2 ASP A 15 9.171 -4.252 -11.794 1.00 54.21 H new ATOM 0 HB3 ASP A 15 8.649 -5.500 -10.680 1.00 54.21 H new ATOM 217 N CYS A 16 7.173 -2.209 -10.618 1.00 35.42 N ATOM 218 CA CYS A 16 7.091 -1.220 -9.552 1.00 2.32 C ATOM 219 C CYS A 16 5.935 -0.253 -9.795 1.00 74.44 C ATOM 220 O CYS A 16 5.296 -0.283 -10.847 1.00 24.54 O ATOM 221 CB CYS A 16 8.404 -0.444 -9.444 1.00 62.30 C ATOM 222 SG CYS A 16 9.893 -1.468 -9.677 1.00 35.11 S ATOM 0 H CYS A 16 7.447 -1.830 -11.524 1.00 35.42 H new ATOM 0 HA CYS A 16 6.911 -1.747 -8.615 1.00 2.32 H new ATOM 0 HB2 CYS A 16 8.405 0.354 -10.187 1.00 62.30 H new ATOM 0 HB3 CYS A 16 8.453 0.032 -8.465 1.00 62.30 H new ATOM 227 N CYS A 17 5.673 0.606 -8.814 1.00 13.54 N ATOM 228 CA CYS A 17 4.595 1.583 -8.921 1.00 70.01 C ATOM 229 C CYS A 17 5.117 2.912 -9.460 1.00 72.34 C ATOM 230 O CYS A 17 6.322 3.099 -9.623 1.00 23.21 O ATOM 231 CB CYS A 17 3.937 1.796 -7.556 1.00 42.31 C ATOM 232 SG CYS A 17 5.093 2.315 -6.247 1.00 12.11 S ATOM 0 H CYS A 17 6.192 0.645 -7.937 1.00 13.54 H new ATOM 0 HA CYS A 17 3.853 1.195 -9.619 1.00 70.01 H new ATOM 0 HB2 CYS A 17 3.155 2.549 -7.655 1.00 42.31 H new ATOM 0 HB3 CYS A 17 3.451 0.870 -7.250 1.00 42.31 H new ATOM 237 N LYS A 18 4.200 3.832 -9.737 1.00 24.14 N ATOM 238 CA LYS A 18 4.564 5.144 -10.257 1.00 34.03 C ATOM 239 C LYS A 18 5.640 5.792 -9.392 1.00 73.31 C ATOM 240 O LYS A 18 6.594 6.380 -9.905 1.00 12.41 O ATOM 241 CB LYS A 18 3.332 6.050 -10.322 1.00 30.01 C ATOM 242 CG LYS A 18 2.620 6.204 -8.989 1.00 32.43 C ATOM 243 CD LYS A 18 1.138 6.483 -9.178 1.00 21.22 C ATOM 244 CE LYS A 18 0.518 7.074 -7.922 1.00 4.12 C ATOM 245 NZ LYS A 18 0.617 8.560 -7.901 1.00 52.51 N1+ ATOM 0 H LYS A 18 3.198 3.693 -9.610 1.00 24.14 H new ATOM 0 HA LYS A 18 4.962 5.011 -11.263 1.00 34.03 H new ATOM 0 HB2 LYS A 18 3.634 7.035 -10.679 1.00 30.01 H new ATOM 0 HB3 LYS A 18 2.632 5.646 -11.054 1.00 30.01 H new ATOM 0 HG2 LYS A 18 2.748 5.296 -8.400 1.00 32.43 H new ATOM 0 HG3 LYS A 18 3.075 7.017 -8.424 1.00 32.43 H new ATOM 0 HD2 LYS A 18 1.000 7.171 -10.012 1.00 21.22 H new ATOM 0 HD3 LYS A 18 0.623 5.558 -9.439 1.00 21.22 H new ATOM 0 HE2 LYS A 18 -0.530 6.779 -7.861 1.00 4.12 H new ATOM 0 HE3 LYS A 18 1.017 6.664 -7.044 1.00 4.12 H new ATOM 0 HZ1 LYS A 18 0.183 8.925 -7.029 1.00 52.51 H new ATOM 0 HZ2 LYS A 18 1.618 8.842 -7.934 1.00 52.51 H new ATOM 0 HZ3 LYS A 18 0.119 8.953 -8.726 1.00 52.51 H new ATOM 259 N HIS A 19 5.483 5.680 -8.076 1.00 24.55 N ATOM 260 CA HIS A 19 6.443 6.254 -7.140 1.00 30.43 C ATOM 261 C HIS A 19 7.859 5.787 -7.460 1.00 24.03 C ATOM 262 O HIS A 19 8.829 6.513 -7.237 1.00 24.22 O ATOM 263 CB HIS A 19 6.078 5.872 -5.705 1.00 23.21 C ATOM 264 CG HIS A 19 4.681 6.248 -5.321 1.00 60.12 C ATOM 265 ND1 HIS A 19 4.036 5.727 -4.220 1.00 2.41 N ATOM 266 CD2 HIS A 19 3.804 7.103 -5.899 1.00 4.12 C ATOM 267 CE1 HIS A 19 2.823 6.242 -4.138 1.00 25.42 C ATOM 268 NE2 HIS A 19 2.657 7.080 -5.145 1.00 51.34 N ATOM 0 H HIS A 19 4.700 5.197 -7.635 1.00 24.55 H new ATOM 0 HA HIS A 19 6.407 7.339 -7.239 1.00 30.43 H new ATOM 0 HB2 HIS A 19 6.203 4.796 -5.582 1.00 23.21 H new ATOM 0 HB3 HIS A 19 6.776 6.354 -5.021 1.00 23.21 H new ATOM 0 HD1 HIS A 19 4.434 5.049 -3.570 1.00 2.41 H new ATOM 0 HD2 HIS A 19 3.975 7.693 -6.787 1.00 4.12 H new ATOM 0 HE1 HIS A 19 2.091 6.016 -3.377 1.00 25.42 H new ATOM 276 N LEU A 20 7.972 4.570 -7.981 1.00 31.24 N ATOM 277 CA LEU A 20 9.271 4.005 -8.331 1.00 22.12 C ATOM 278 C LEU A 20 9.462 3.976 -9.844 1.00 64.53 C ATOM 279 O LEU A 20 8.522 4.203 -10.604 1.00 3.21 O ATOM 280 CB LEU A 20 9.403 2.591 -7.762 1.00 62.02 C ATOM 281 CG LEU A 20 9.053 2.427 -6.282 1.00 53.41 C ATOM 282 CD1 LEU A 20 8.424 1.066 -6.030 1.00 54.11 C ATOM 283 CD2 LEU A 20 10.292 2.612 -5.418 1.00 14.21 C ATOM 0 H LEU A 20 7.180 3.956 -8.170 1.00 31.24 H new ATOM 0 HA LEU A 20 10.045 4.639 -7.898 1.00 22.12 H new ATOM 0 HB2 LEU A 20 8.763 1.926 -8.342 1.00 62.02 H new ATOM 0 HB3 LEU A 20 10.429 2.255 -7.911 1.00 62.02 H new ATOM 0 HG LEU A 20 8.328 3.195 -6.012 1.00 53.41 H new ATOM 0 HD11 LEU A 20 8.182 0.967 -4.972 1.00 54.11 H new ATOM 0 HD12 LEU A 20 7.513 0.971 -6.621 1.00 54.11 H new ATOM 0 HD13 LEU A 20 9.126 0.282 -6.316 1.00 54.11 H new ATOM 0 HD21 LEU A 20 10.025 2.492 -4.368 1.00 14.21 H new ATOM 0 HD22 LEU A 20 11.040 1.867 -5.690 1.00 14.21 H new ATOM 0 HD23 LEU A 20 10.700 3.610 -5.577 1.00 14.21 H new ATOM 295 N GLY A 21 10.688 3.693 -10.274 1.00 44.12 N ATOM 296 CA GLY A 21 10.981 3.638 -11.695 1.00 63.11 C ATOM 297 C GLY A 21 11.992 2.562 -12.038 1.00 44.30 C ATOM 298 O GLY A 21 13.193 2.825 -12.104 1.00 41.21 O ATOM 0 H GLY A 21 11.483 3.501 -9.665 1.00 44.12 H new ATOM 0 HA2 GLY A 21 10.059 3.454 -12.246 1.00 63.11 H new ATOM 0 HA3 GLY A 21 11.360 4.606 -12.022 1.00 63.11 H new ATOM 302 N CYS A 22 11.507 1.344 -12.252 1.00 14.24 N ATOM 303 CA CYS A 22 12.375 0.221 -12.587 1.00 43.20 C ATOM 304 C CYS A 22 13.318 0.586 -13.731 1.00 1.04 C ATOM 305 O CYS A 22 12.879 0.869 -14.845 1.00 35.31 O ATOM 306 CB CYS A 22 11.540 -1.001 -12.972 1.00 21.13 C ATOM 307 SG CYS A 22 12.435 -2.583 -12.845 1.00 22.12 S ATOM 0 H CYS A 22 10.516 1.109 -12.199 1.00 14.24 H new ATOM 0 HA CYS A 22 12.972 -0.019 -11.707 1.00 43.20 H new ATOM 0 HB2 CYS A 22 10.659 -1.042 -12.332 1.00 21.13 H new ATOM 0 HB3 CYS A 22 11.185 -0.878 -13.995 1.00 21.13 H new ATOM 312 N ARG A 23 14.616 0.577 -13.445 1.00 62.52 N ATOM 313 CA ARG A 23 15.622 0.907 -14.448 1.00 60.32 C ATOM 314 C ARG A 23 16.079 -0.345 -15.192 1.00 33.44 C ATOM 315 O ARG A 23 16.175 -1.426 -14.610 1.00 1.02 O ATOM 316 CB ARG A 23 16.822 1.592 -13.793 1.00 32.15 C ATOM 317 CG ARG A 23 16.582 3.056 -13.464 1.00 4.34 C ATOM 318 CD ARG A 23 17.819 3.700 -12.858 1.00 32.31 C ATOM 319 NE ARG A 23 18.751 4.167 -13.882 1.00 33.20 N ATOM 320 CZ ARG A 23 19.684 5.086 -13.662 1.00 51.15 C ATOM 321 NH1 ARG A 23 19.809 5.636 -12.462 1.00 55.32 N1+ ATOM 322 NH2 ARG A 23 20.494 5.459 -14.645 1.00 61.52 N ATOM 0 H ARG A 23 14.996 0.345 -12.527 1.00 62.52 H new ATOM 0 HA ARG A 23 15.171 1.591 -15.167 1.00 60.32 H new ATOM 0 HB2 ARG A 23 17.078 1.060 -12.877 1.00 32.15 H new ATOM 0 HB3 ARG A 23 17.682 1.514 -14.458 1.00 32.15 H new ATOM 0 HG2 ARG A 23 16.298 3.592 -14.370 1.00 4.34 H new ATOM 0 HG3 ARG A 23 15.748 3.142 -12.768 1.00 4.34 H new ATOM 0 HD2 ARG A 23 17.520 4.539 -12.230 1.00 32.31 H new ATOM 0 HD3 ARG A 23 18.322 2.981 -12.211 1.00 32.31 H new ATOM 0 HE ARG A 23 18.681 3.765 -14.817 1.00 33.20 H new ATOM 0 HH11 ARG A 23 19.187 5.353 -11.704 1.00 55.32 H new ATOM 0 HH12 ARG A 23 20.527 6.342 -12.297 1.00 55.32 H new ATOM 0 HH21 ARG A 23 20.400 5.040 -15.570 1.00 61.52 H new ATOM 0 HH22 ARG A 23 21.210 6.165 -14.475 1.00 61.52 H new ATOM 336 N THR A 24 16.362 -0.190 -16.481 1.00 72.10 N ATOM 337 CA THR A 24 16.809 -1.307 -17.305 1.00 2.31 C ATOM 338 C THR A 24 18.306 -1.545 -17.143 1.00 22.43 C ATOM 339 O THR A 24 18.814 -2.614 -17.481 1.00 74.32 O ATOM 340 CB THR A 24 16.496 -1.068 -18.794 1.00 23.21 C ATOM 341 OG1 THR A 24 16.724 -2.268 -19.541 1.00 73.23 O ATOM 342 CG2 THR A 24 17.356 0.055 -19.354 1.00 15.22 C ATOM 0 H THR A 24 16.290 0.698 -16.978 1.00 72.10 H new ATOM 0 HA THR A 24 16.265 -2.188 -16.965 1.00 2.31 H new ATOM 0 HB THR A 24 15.448 -0.780 -18.881 1.00 23.21 H new ATOM 0 HG1 THR A 24 17.461 -2.771 -19.135 1.00 73.23 H new ATOM 0 HG21 THR A 24 17.117 0.206 -20.407 1.00 15.22 H new ATOM 0 HG22 THR A 24 17.159 0.974 -18.802 1.00 15.22 H new ATOM 0 HG23 THR A 24 18.409 -0.209 -19.255 1.00 15.22 H new ATOM 350 N ASP A 25 19.007 -0.543 -16.625 1.00 33.45 N ATOM 351 CA ASP A 25 20.447 -0.644 -16.418 1.00 42.45 C ATOM 352 C ASP A 25 20.760 -1.152 -15.014 1.00 55.24 C ATOM 353 O ASP A 25 21.667 -1.962 -14.823 1.00 14.42 O ATOM 354 CB ASP A 25 21.113 0.716 -16.641 1.00 32.54 C ATOM 355 CG ASP A 25 22.615 0.603 -16.806 1.00 51.25 C ATOM 356 OD1 ASP A 25 23.080 -0.427 -17.337 1.00 44.14 O ATOM 357 OD2 ASP A 25 23.328 1.547 -16.403 1.00 51.32 O1- ATOM 0 H ASP A 25 18.602 0.349 -16.341 1.00 33.45 H new ATOM 0 HA ASP A 25 20.843 -1.357 -17.140 1.00 42.45 H new ATOM 0 HB2 ASP A 25 20.687 1.185 -17.528 1.00 32.54 H new ATOM 0 HB3 ASP A 25 20.891 1.369 -15.797 1.00 32.54 H new ATOM 362 N LEU A 26 20.002 -0.671 -14.034 1.00 23.44 N ATOM 363 CA LEU A 26 20.197 -1.076 -12.646 1.00 4.31 C ATOM 364 C LEU A 26 19.298 -2.256 -12.292 1.00 43.31 C ATOM 365 O LEU A 26 19.664 -3.106 -11.478 1.00 43.41 O ATOM 366 CB LEU A 26 19.913 0.097 -11.707 1.00 25.33 C ATOM 367 CG LEU A 26 21.006 1.163 -11.616 1.00 71.04 C ATOM 368 CD1 LEU A 26 20.775 2.253 -12.651 1.00 21.23 C ATOM 369 CD2 LEU A 26 21.056 1.757 -10.215 1.00 12.42 C ATOM 0 H LEU A 26 19.247 -0.000 -14.175 1.00 23.44 H new ATOM 0 HA LEU A 26 21.235 -1.386 -12.526 1.00 4.31 H new ATOM 0 HB2 LEU A 26 18.989 0.579 -12.028 1.00 25.33 H new ATOM 0 HB3 LEU A 26 19.735 -0.299 -10.707 1.00 25.33 H new ATOM 0 HG LEU A 26 21.966 0.691 -11.823 1.00 71.04 H new ATOM 0 HD11 LEU A 26 21.562 3.003 -12.572 1.00 21.23 H new ATOM 0 HD12 LEU A 26 20.790 1.816 -13.649 1.00 21.23 H new ATOM 0 HD13 LEU A 26 19.807 2.723 -12.475 1.00 21.23 H new ATOM 0 HD21 LEU A 26 21.839 2.514 -10.168 1.00 12.42 H new ATOM 0 HD22 LEU A 26 20.095 2.214 -9.979 1.00 12.42 H new ATOM 0 HD23 LEU A 26 21.270 0.969 -9.493 1.00 12.42 H new ATOM 381 N TYR A 27 18.122 -2.303 -12.907 1.00 73.34 N ATOM 382 CA TYR A 27 17.171 -3.379 -12.656 1.00 72.31 C ATOM 383 C TYR A 27 16.705 -3.366 -11.203 1.00 54.13 C ATOM 384 O TYR A 27 16.827 -4.363 -10.491 1.00 15.25 O ATOM 385 CB TYR A 27 17.800 -4.733 -12.990 1.00 1.11 C ATOM 386 CG TYR A 27 17.455 -5.235 -14.373 1.00 34.43 C ATOM 387 CD1 TYR A 27 17.425 -4.369 -15.460 1.00 55.44 C ATOM 388 CD2 TYR A 27 17.161 -6.575 -14.596 1.00 12.34 C ATOM 389 CE1 TYR A 27 17.111 -4.823 -16.726 1.00 34.44 C ATOM 390 CE2 TYR A 27 16.847 -7.037 -15.859 1.00 42.54 C ATOM 391 CZ TYR A 27 16.823 -6.158 -16.920 1.00 63.21 C ATOM 392 OH TYR A 27 16.511 -6.615 -18.180 1.00 60.14 O ATOM 0 H TYR A 27 17.804 -1.608 -13.583 1.00 73.34 H new ATOM 0 HA TYR A 27 16.304 -3.221 -13.298 1.00 72.31 H new ATOM 0 HB2 TYR A 27 18.883 -4.653 -12.901 1.00 1.11 H new ATOM 0 HB3 TYR A 27 17.473 -5.468 -12.254 1.00 1.11 H new ATOM 0 HD1 TYR A 27 17.651 -3.323 -15.312 1.00 55.44 H new ATOM 0 HD2 TYR A 27 17.178 -7.267 -13.767 1.00 12.34 H new ATOM 0 HE1 TYR A 27 17.091 -4.137 -17.560 1.00 34.44 H new ATOM 0 HE2 TYR A 27 16.621 -8.082 -16.014 1.00 42.54 H new ATOM 0 HH TYR A 27 16.336 -7.579 -18.144 1.00 60.14 H new ATOM 402 N TYR A 28 16.171 -2.230 -10.770 1.00 44.13 N ATOM 403 CA TYR A 28 15.688 -2.085 -9.402 1.00 64.20 C ATOM 404 C TYR A 28 14.735 -0.899 -9.283 1.00 63.44 C ATOM 405 O TYR A 28 14.882 0.103 -9.982 1.00 14.52 O ATOM 406 CB TYR A 28 16.864 -1.905 -8.440 1.00 20.12 C ATOM 407 CG TYR A 28 17.279 -0.464 -8.254 1.00 64.45 C ATOM 408 CD1 TYR A 28 17.668 0.314 -9.338 1.00 65.01 C ATOM 409 CD2 TYR A 28 17.283 0.122 -6.993 1.00 1.02 C ATOM 410 CE1 TYR A 28 18.049 1.631 -9.172 1.00 60.22 C ATOM 411 CE2 TYR A 28 17.662 1.438 -6.819 1.00 35.23 C ATOM 412 CZ TYR A 28 18.044 2.189 -7.911 1.00 55.23 C ATOM 413 OH TYR A 28 18.422 3.502 -7.742 1.00 44.20 O ATOM 0 H TYR A 28 16.062 -1.396 -11.347 1.00 44.13 H new ATOM 0 HA TYR A 28 15.145 -2.993 -9.138 1.00 64.20 H new ATOM 0 HB2 TYR A 28 16.597 -2.325 -7.470 1.00 20.12 H new ATOM 0 HB3 TYR A 28 17.716 -2.475 -8.811 1.00 20.12 H new ATOM 0 HD1 TYR A 28 17.672 -0.119 -10.327 1.00 65.01 H new ATOM 0 HD2 TYR A 28 16.985 -0.462 -6.135 1.00 1.02 H new ATOM 0 HE1 TYR A 28 18.349 2.221 -10.025 1.00 60.22 H new ATOM 0 HE2 TYR A 28 17.659 1.877 -5.832 1.00 35.23 H new ATOM 0 HH TYR A 28 18.361 3.740 -6.793 1.00 44.20 H new ATOM 423 N CYS A 29 13.756 -1.023 -8.392 1.00 4.53 N ATOM 424 CA CYS A 29 12.777 0.036 -8.180 1.00 34.50 C ATOM 425 C CYS A 29 13.433 1.267 -7.562 1.00 63.11 C ATOM 426 O CYS A 29 13.930 1.220 -6.436 1.00 31.01 O ATOM 427 CB CYS A 29 11.646 -0.460 -7.277 1.00 62.03 C ATOM 428 SG CYS A 29 10.739 -1.893 -7.942 1.00 2.52 S ATOM 0 H CYS A 29 13.620 -1.846 -7.806 1.00 4.53 H new ATOM 0 HA CYS A 29 12.364 0.314 -9.149 1.00 34.50 H new ATOM 0 HB2 CYS A 29 12.061 -0.726 -6.305 1.00 62.03 H new ATOM 0 HB3 CYS A 29 10.943 0.356 -7.111 1.00 62.03 H new ATOM 433 N ALA A 30 13.431 2.369 -8.305 1.00 72.35 N ATOM 434 CA ALA A 30 14.024 3.613 -7.829 1.00 12.11 C ATOM 435 C ALA A 30 12.957 4.551 -7.274 1.00 32.10 C ATOM 436 O ALA A 30 12.244 5.212 -8.029 1.00 51.21 O ATOM 437 CB ALA A 30 14.794 4.293 -8.951 1.00 11.34 C ATOM 0 H ALA A 30 13.025 2.426 -9.239 1.00 72.35 H new ATOM 0 HA ALA A 30 14.716 3.372 -7.022 1.00 12.11 H new ATOM 0 HB1 ALA A 30 15.232 5.221 -8.582 1.00 11.34 H new ATOM 0 HB2 ALA A 30 15.587 3.632 -9.301 1.00 11.34 H new ATOM 0 HB3 ALA A 30 14.116 4.514 -9.775 1.00 11.34 H new ATOM 443 N TRP A 31 12.854 4.603 -5.950 1.00 42.21 N ATOM 444 CA TRP A 31 11.873 5.461 -5.293 1.00 13.52 C ATOM 445 C TRP A 31 12.182 6.932 -5.545 1.00 54.02 C ATOM 446 O TRP A 31 13.172 7.463 -5.042 1.00 54.21 O ATOM 447 CB TRP A 31 11.848 5.182 -3.790 1.00 3.31 C ATOM 448 CG TRP A 31 10.804 5.970 -3.057 1.00 21.33 C ATOM 449 CD1 TRP A 31 10.836 7.305 -2.773 1.00 32.04 C ATOM 450 CD2 TRP A 31 9.578 5.470 -2.515 1.00 63.04 C ATOM 451 NE1 TRP A 31 9.702 7.666 -2.086 1.00 1.42 N ATOM 452 CE2 TRP A 31 8.913 6.559 -1.917 1.00 15.00 C ATOM 453 CE3 TRP A 31 8.974 4.210 -2.479 1.00 41.33 C ATOM 454 CZ2 TRP A 31 7.678 6.422 -1.289 1.00 5.24 C ATOM 455 CZ3 TRP A 31 7.748 4.076 -1.855 1.00 75.01 C ATOM 456 CH2 TRP A 31 7.111 5.177 -1.267 1.00 42.20 C ATOM 0 H TRP A 31 13.437 4.062 -5.311 1.00 42.21 H new ATOM 0 HA TRP A 31 10.892 5.238 -5.713 1.00 13.52 H new ATOM 0 HB2 TRP A 31 11.671 4.119 -3.628 1.00 3.31 H new ATOM 0 HB3 TRP A 31 12.827 5.410 -3.369 1.00 3.31 H new ATOM 0 HD1 TRP A 31 11.635 7.978 -3.048 1.00 32.04 H new ATOM 0 HE1 TRP A 31 9.483 8.606 -1.755 1.00 1.42 H new ATOM 0 HE3 TRP A 31 9.457 3.356 -2.931 1.00 41.33 H new ATOM 0 HZ2 TRP A 31 7.185 7.269 -0.835 1.00 5.24 H new ATOM 0 HZ3 TRP A 31 7.273 3.107 -1.820 1.00 75.01 H new ATOM 0 HH2 TRP A 31 6.153 5.040 -0.787 1.00 42.20 H new ATOM 467 N ASP A 32 11.329 7.585 -6.327 1.00 74.03 N ATOM 468 CA ASP A 32 11.510 8.997 -6.644 1.00 75.23 C ATOM 469 C ASP A 32 10.164 9.687 -6.841 1.00 71.44 C ATOM 470 O ASP A 32 9.860 10.678 -6.180 1.00 22.11 O ATOM 471 CB ASP A 32 12.366 9.153 -7.902 1.00 3.31 C ATOM 472 CG ASP A 32 12.923 10.555 -8.053 1.00 44.11 C ATOM 473 OD1 ASP A 32 12.726 11.374 -7.130 1.00 41.34 O ATOM 474 OD2 ASP A 32 13.555 10.834 -9.094 1.00 24.24 O1- ATOM 0 H ASP A 32 10.506 7.159 -6.753 1.00 74.03 H new ATOM 0 HA ASP A 32 12.021 9.470 -5.805 1.00 75.23 H new ATOM 0 HB2 ASP A 32 13.189 8.440 -7.868 1.00 3.31 H new ATOM 0 HB3 ASP A 32 11.767 8.907 -8.779 1.00 3.31 H new ATOM 479 N GLY A 33 9.361 9.155 -7.758 1.00 33.45 N ATOM 480 CA GLY A 33 8.056 9.733 -8.026 1.00 61.24 C ATOM 481 C GLY A 33 8.080 10.699 -9.194 1.00 25.24 C ATOM 482 O GLY A 33 7.053 10.952 -9.824 1.00 71.11 O ATOM 0 H GLY A 33 9.590 8.335 -8.320 1.00 33.45 H new ATOM 0 HA2 GLY A 33 7.344 8.934 -8.233 1.00 61.24 H new ATOM 0 HA3 GLY A 33 7.702 10.253 -7.136 1.00 61.24 H new ATOM 486 N THR A 34 9.258 11.244 -9.486 1.00 63.52 N ATOM 487 CA THR A 34 9.412 12.191 -10.583 1.00 13.13 C ATOM 488 C THR A 34 10.486 11.729 -11.561 1.00 62.52 C ATOM 489 O THR A 34 11.519 11.195 -11.156 1.00 61.05 O ATOM 490 CB THR A 34 9.773 13.596 -10.067 1.00 40.20 C ATOM 491 OG1 THR A 34 10.941 13.530 -9.242 1.00 44.04 O ATOM 492 CG2 THR A 34 8.620 14.194 -9.274 1.00 75.33 C ATOM 0 H THR A 34 10.119 11.045 -8.977 1.00 63.52 H new ATOM 0 HA THR A 34 8.452 12.237 -11.097 1.00 13.13 H new ATOM 0 HB THR A 34 9.972 14.235 -10.928 1.00 40.20 H new ATOM 0 HG1 THR A 34 11.165 14.428 -8.919 1.00 44.04 H new ATOM 0 HG21 THR A 34 8.898 15.187 -8.920 1.00 75.33 H new ATOM 0 HG22 THR A 34 7.740 14.270 -9.913 1.00 75.33 H new ATOM 0 HG23 THR A 34 8.395 13.554 -8.421 1.00 75.33 H new ATOM 500 N PHE A 35 10.237 11.939 -12.849 1.00 24.34 N ATOM 501 CA PHE A 35 11.185 11.544 -13.885 1.00 43.45 C ATOM 502 C PHE A 35 11.139 12.513 -15.062 1.00 21.20 C ATOM 503 O PHE A 35 10.065 12.859 -15.553 1.00 3.31 O ATOM 504 CB PHE A 35 10.883 10.124 -14.367 1.00 21.53 C ATOM 505 CG PHE A 35 11.285 9.059 -13.387 1.00 60.01 C ATOM 506 CD1 PHE A 35 12.571 9.019 -12.875 1.00 14.44 C ATOM 507 CD2 PHE A 35 10.375 8.098 -12.977 1.00 4.44 C ATOM 508 CE1 PHE A 35 12.944 8.042 -11.972 1.00 11.21 C ATOM 509 CE2 PHE A 35 10.741 7.118 -12.074 1.00 53.12 C ATOM 510 CZ PHE A 35 12.028 7.089 -11.572 1.00 30.32 C ATOM 0 H PHE A 35 9.387 12.380 -13.201 1.00 24.34 H new ATOM 0 HA PHE A 35 12.186 11.569 -13.455 1.00 43.45 H new ATOM 0 HB2 PHE A 35 9.815 10.037 -14.568 1.00 21.53 H new ATOM 0 HB3 PHE A 35 11.400 9.952 -15.311 1.00 21.53 H new ATOM 0 HD1 PHE A 35 13.292 9.761 -13.186 1.00 14.44 H new ATOM 0 HD2 PHE A 35 9.368 8.115 -13.368 1.00 4.44 H new ATOM 0 HE1 PHE A 35 13.950 8.024 -11.580 1.00 11.21 H new ATOM 0 HE2 PHE A 35 10.022 6.376 -11.761 1.00 53.12 H new ATOM 0 HZ PHE A 35 12.317 6.323 -10.868 1.00 30.32 H new TER 520 PHE A 35