USER MOD reduce.3.24.130724 H: found=0, std=0, add=263, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 263 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 LYS N :NH3+ -160:sc= -0.0311 (180deg=-0.426) USER MOD Single : A 1 LYS NZ :NH3+ 141:sc= 1.2 (180deg=-2.16!) USER MOD Single : A 10 SER OG : rot 150:sc=-0.00658 USER MOD Single : A 13 SER OG : rot -54:sc= 0.358 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 148:sc= 1.25 (180deg=1.12) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot -42:sc= 1.09 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot -150:sc= 0.91 USER MOD Single : A 36 LYS NZ :NH3+ -156:sc= -0.139 (180deg=-0.681) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -13.733 -4.222 0.462 1.00 0.00 N ATOM 2 CA LYS A 1 -12.864 -3.354 -0.367 1.00 0.00 C ATOM 3 C LYS A 1 -11.464 -3.317 0.220 1.00 0.00 C ATOM 4 O LYS A 1 -11.308 -3.189 1.432 1.00 0.00 O ATOM 5 CB LYS A 1 -13.467 -1.942 -0.403 1.00 0.00 C ATOM 6 CG LYS A 1 -14.832 -1.874 -1.073 1.00 0.00 C ATOM 7 CD LYS A 1 -15.481 -0.497 -0.938 1.00 0.00 C ATOM 8 CE LYS A 1 -14.711 0.588 -1.684 1.00 0.00 C ATOM 9 NZ LYS A 1 -13.806 1.358 -0.787 1.00 0.00 N ATOM 0 H1 LYS A 1 -14.559 -4.520 -0.095 1.00 0.00 H new ATOM 0 H2 LYS A 1 -13.198 -5.061 0.764 1.00 0.00 H new ATOM 0 H3 LYS A 1 -14.052 -3.695 1.300 1.00 0.00 H new ATOM 0 HA LYS A 1 -12.801 -3.748 -1.381 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -13.554 -1.568 0.617 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -12.781 -1.277 -0.928 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -14.728 -2.121 -2.129 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -15.487 -2.626 -0.633 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -16.501 -0.541 -1.319 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -15.546 -0.232 0.117 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -14.125 0.131 -2.482 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -15.417 1.271 -2.157 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -12.915 1.560 -1.284 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -14.263 2.252 -0.518 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -13.607 0.800 0.068 1.00 0.00 H new ATOM 25 N CYS A 2 -10.458 -3.440 -0.632 1.00 0.00 N ATOM 26 CA CYS A 2 -9.075 -3.418 -0.186 1.00 0.00 C ATOM 27 C CYS A 2 -8.154 -3.099 -1.351 1.00 0.00 C ATOM 28 O CYS A 2 -8.515 -3.291 -2.513 1.00 0.00 O ATOM 29 CB CYS A 2 -8.675 -4.740 0.483 1.00 0.00 C ATOM 30 SG CYS A 2 -8.834 -6.218 -0.567 1.00 0.00 S ATOM 0 H CYS A 2 -10.575 -3.556 -1.639 1.00 0.00 H new ATOM 0 HA CYS A 2 -8.975 -2.634 0.565 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -7.641 -4.661 0.818 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -9.288 -4.879 1.373 1.00 0.00 H new ATOM 35 N LEU A 3 -6.984 -2.586 -1.026 1.00 0.00 N ATOM 36 CA LEU A 3 -5.997 -2.204 -2.026 1.00 0.00 C ATOM 37 C LEU A 3 -5.176 -3.404 -2.486 1.00 0.00 C ATOM 38 O LEU A 3 -4.672 -4.167 -1.670 1.00 0.00 O ATOM 39 CB LEU A 3 -5.082 -1.140 -1.441 1.00 0.00 C ATOM 40 CG LEU A 3 -5.795 0.126 -0.976 1.00 0.00 C ATOM 41 CD1 LEU A 3 -4.797 1.120 -0.425 1.00 0.00 C ATOM 42 CD2 LEU A 3 -6.594 0.746 -2.113 1.00 0.00 C ATOM 0 H LEU A 3 -6.688 -2.421 -0.064 1.00 0.00 H new ATOM 0 HA LEU A 3 -6.520 -1.809 -2.897 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -4.542 -1.568 -0.596 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -4.338 -0.868 -2.190 1.00 0.00 H new ATOM 0 HG LEU A 3 -6.490 -0.145 -0.182 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -5.321 2.018 -0.097 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -4.272 0.677 0.421 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -4.078 1.382 -1.201 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -7.094 1.647 -1.757 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -5.922 1.003 -2.932 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -7.339 0.033 -2.465 1.00 0.00 H new ATOM 54 N ALA A 4 -5.044 -3.564 -3.792 1.00 0.00 N ATOM 55 CA ALA A 4 -4.286 -4.679 -4.347 1.00 0.00 C ATOM 56 C ALA A 4 -2.780 -4.425 -4.297 1.00 0.00 C ATOM 57 O ALA A 4 -2.302 -3.563 -3.556 1.00 0.00 O ATOM 58 CB ALA A 4 -4.735 -4.950 -5.776 1.00 0.00 C ATOM 0 H ALA A 4 -5.450 -2.939 -4.489 1.00 0.00 H new ATOM 0 HA ALA A 4 -4.485 -5.558 -3.734 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -4.165 -5.784 -6.185 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -5.796 -5.198 -5.783 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -4.566 -4.062 -6.385 1.00 0.00 H new ATOM 64 N GLU A 5 -2.046 -5.187 -5.095 1.00 0.00 N ATOM 65 CA GLU A 5 -0.600 -5.075 -5.170 1.00 0.00 C ATOM 66 C GLU A 5 -0.181 -3.757 -5.800 1.00 0.00 C ATOM 67 O GLU A 5 -0.738 -3.337 -6.818 1.00 0.00 O ATOM 68 CB GLU A 5 -0.021 -6.262 -5.955 1.00 0.00 C ATOM 69 CG GLU A 5 1.418 -6.078 -6.430 1.00 0.00 C ATOM 70 CD GLU A 5 2.398 -5.758 -5.312 1.00 0.00 C ATOM 71 OE1 GLU A 5 1.965 -5.629 -4.146 1.00 0.00 O ATOM 72 OE2 GLU A 5 3.602 -5.618 -5.603 1.00 0.00 O ATOM 0 H GLU A 5 -2.439 -5.901 -5.709 1.00 0.00 H new ATOM 0 HA GLU A 5 -0.202 -5.095 -4.156 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -0.070 -7.152 -5.328 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -0.654 -6.448 -6.823 1.00 0.00 H new ATOM 0 HG2 GLU A 5 1.743 -6.987 -6.936 1.00 0.00 H new ATOM 0 HG3 GLU A 5 1.448 -5.275 -7.167 1.00 0.00 H new ATOM 79 N ALA A 6 0.801 -3.124 -5.167 1.00 0.00 N ATOM 80 CA ALA A 6 1.344 -1.845 -5.613 1.00 0.00 C ATOM 81 C ALA A 6 0.244 -0.804 -5.689 1.00 0.00 C ATOM 82 O ALA A 6 0.085 -0.119 -6.699 1.00 0.00 O ATOM 83 CB ALA A 6 2.052 -1.994 -6.955 1.00 0.00 C ATOM 0 H ALA A 6 1.246 -3.486 -4.324 1.00 0.00 H new ATOM 0 HA ALA A 6 2.082 -1.510 -4.885 1.00 0.00 H new ATOM 0 HB1 ALA A 6 2.448 -1.028 -7.267 1.00 0.00 H new ATOM 0 HB2 ALA A 6 2.870 -2.707 -6.857 1.00 0.00 H new ATOM 0 HB3 ALA A 6 1.344 -2.354 -7.702 1.00 0.00 H new ATOM 89 N ALA A 7 -0.536 -0.704 -4.623 1.00 0.00 N ATOM 90 CA ALA A 7 -1.645 0.251 -4.611 1.00 0.00 C ATOM 91 C ALA A 7 -1.478 1.306 -3.531 1.00 0.00 C ATOM 92 O ALA A 7 -1.334 0.977 -2.360 1.00 0.00 O ATOM 93 CB ALA A 7 -2.966 -0.481 -4.434 1.00 0.00 C ATOM 0 H ALA A 7 -0.430 -1.256 -3.772 1.00 0.00 H new ATOM 0 HA ALA A 7 -1.644 0.766 -5.572 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.783 0.240 -4.427 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -3.107 -1.181 -5.257 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -2.956 -1.027 -3.491 1.00 0.00 H new ATOM 99 N ASP A 8 -1.501 2.572 -3.936 1.00 0.00 N ATOM 100 CA ASP A 8 -1.349 3.692 -3.006 1.00 0.00 C ATOM 101 C ASP A 8 -2.368 3.612 -1.877 1.00 0.00 C ATOM 102 O ASP A 8 -3.572 3.497 -2.110 1.00 0.00 O ATOM 103 CB ASP A 8 -1.479 5.029 -3.740 1.00 0.00 C ATOM 104 CG ASP A 8 -0.281 5.328 -4.624 1.00 0.00 C ATOM 105 OD1 ASP A 8 0.667 4.512 -4.645 1.00 0.00 O ATOM 106 OD2 ASP A 8 -0.288 6.380 -5.295 1.00 0.00 O ATOM 0 H ASP A 8 -1.624 2.852 -4.909 1.00 0.00 H new ATOM 0 HA ASP A 8 -0.351 3.627 -2.572 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -2.382 5.018 -4.350 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -1.597 5.830 -3.010 1.00 0.00 H new ATOM 111 N CYS A 9 -1.864 3.656 -0.655 1.00 0.00 N ATOM 112 CA CYS A 9 -2.692 3.568 0.536 1.00 0.00 C ATOM 113 C CYS A 9 -2.719 4.875 1.313 1.00 0.00 C ATOM 114 O CYS A 9 -1.788 5.681 1.250 1.00 0.00 O ATOM 115 CB CYS A 9 -2.187 2.439 1.434 1.00 0.00 C ATOM 116 SG CYS A 9 -0.397 2.120 1.284 1.00 0.00 S ATOM 0 H CYS A 9 -0.867 3.754 -0.461 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.712 3.358 0.214 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.417 2.682 2.471 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.730 1.525 1.193 1.00 0.00 H new ATOM 121 N SER A 10 -3.792 5.062 2.060 1.00 0.00 N ATOM 122 CA SER A 10 -3.972 6.242 2.879 1.00 0.00 C ATOM 123 C SER A 10 -4.523 5.818 4.234 1.00 0.00 C ATOM 124 O SER A 10 -5.396 4.957 4.308 1.00 0.00 O ATOM 125 CB SER A 10 -4.917 7.233 2.192 1.00 0.00 C ATOM 126 OG SER A 10 -5.015 8.452 2.915 1.00 0.00 O ATOM 0 H SER A 10 -4.564 4.397 2.114 1.00 0.00 H new ATOM 0 HA SER A 10 -3.014 6.743 3.019 1.00 0.00 H new ATOM 0 HB2 SER A 10 -4.560 7.436 1.182 1.00 0.00 H new ATOM 0 HB3 SER A 10 -5.906 6.786 2.096 1.00 0.00 H new ATOM 0 HG SER A 10 -5.190 9.188 2.293 1.00 0.00 H new ATOM 132 N PRO A 11 -3.990 6.397 5.321 1.00 0.00 N ATOM 133 CA PRO A 11 -4.397 6.071 6.694 1.00 0.00 C ATOM 134 C PRO A 11 -5.899 6.226 6.941 1.00 0.00 C ATOM 135 O PRO A 11 -6.470 5.520 7.770 1.00 0.00 O ATOM 136 CB PRO A 11 -3.606 7.063 7.560 1.00 0.00 C ATOM 137 CG PRO A 11 -3.087 8.093 6.613 1.00 0.00 C ATOM 138 CD PRO A 11 -2.918 7.399 5.298 1.00 0.00 C ATOM 0 HA PRO A 11 -4.192 5.025 6.920 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -4.243 7.515 8.321 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -2.790 6.564 8.083 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -3.782 8.928 6.526 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -2.139 8.502 6.963 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -3.026 8.088 4.460 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -1.935 6.938 5.207 1.00 0.00 H new ATOM 146 N TRP A 12 -6.536 7.152 6.231 1.00 0.00 N ATOM 147 CA TRP A 12 -7.969 7.375 6.401 1.00 0.00 C ATOM 148 C TRP A 12 -8.684 7.449 5.056 1.00 0.00 C ATOM 149 O TRP A 12 -9.715 6.814 4.855 1.00 0.00 O ATOM 150 CB TRP A 12 -8.232 8.666 7.187 1.00 0.00 C ATOM 151 CG TRP A 12 -7.628 8.679 8.560 1.00 0.00 C ATOM 152 CD1 TRP A 12 -8.113 8.055 9.673 1.00 0.00 C ATOM 153 CD2 TRP A 12 -6.441 9.367 8.970 1.00 0.00 C ATOM 154 NE1 TRP A 12 -7.291 8.299 10.746 1.00 0.00 N ATOM 155 CE2 TRP A 12 -6.258 9.104 10.341 1.00 0.00 C ATOM 156 CE3 TRP A 12 -5.509 10.175 8.311 1.00 0.00 C ATOM 157 CZ2 TRP A 12 -5.186 9.619 11.063 1.00 0.00 C ATOM 158 CZ3 TRP A 12 -4.445 10.688 9.029 1.00 0.00 C ATOM 159 CH2 TRP A 12 -4.291 10.408 10.392 1.00 0.00 C ATOM 0 H TRP A 12 -6.089 7.754 5.540 1.00 0.00 H new ATOM 0 HA TRP A 12 -8.362 6.526 6.961 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -7.839 9.510 6.621 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -9.309 8.813 7.274 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -9.012 7.457 9.705 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -7.427 7.940 11.691 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -5.619 10.394 7.259 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -5.064 9.404 12.114 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -3.721 11.315 8.530 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -3.449 10.823 10.925 1.00 0.00 H new ATOM 170 N SER A 13 -8.140 8.239 4.143 1.00 0.00 N ATOM 171 CA SER A 13 -8.737 8.411 2.825 1.00 0.00 C ATOM 172 C SER A 13 -8.328 7.284 1.872 1.00 0.00 C ATOM 173 O SER A 13 -7.846 7.538 0.766 1.00 0.00 O ATOM 174 CB SER A 13 -8.335 9.776 2.252 1.00 0.00 C ATOM 175 OG SER A 13 -8.985 10.037 1.021 1.00 0.00 O ATOM 0 H SER A 13 -7.284 8.773 4.290 1.00 0.00 H new ATOM 0 HA SER A 13 -9.821 8.370 2.930 1.00 0.00 H new ATOM 0 HB2 SER A 13 -8.583 10.559 2.968 1.00 0.00 H new ATOM 0 HB3 SER A 13 -7.255 9.807 2.107 1.00 0.00 H new ATOM 0 HG SER A 13 -8.819 9.297 0.400 1.00 0.00 H new ATOM 181 N GLY A 14 -8.516 6.043 2.298 1.00 0.00 N ATOM 182 CA GLY A 14 -8.154 4.921 1.459 1.00 0.00 C ATOM 183 C GLY A 14 -8.452 3.586 2.104 1.00 0.00 C ATOM 184 O GLY A 14 -8.362 3.448 3.324 1.00 0.00 O ATOM 0 H GLY A 14 -8.911 5.795 3.205 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -8.693 4.991 0.514 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -7.091 4.977 1.225 1.00 0.00 H new ATOM 188 N ASP A 15 -8.801 2.606 1.279 1.00 0.00 N ATOM 189 CA ASP A 15 -9.105 1.259 1.754 1.00 0.00 C ATOM 190 C ASP A 15 -7.857 0.602 2.324 1.00 0.00 C ATOM 191 O ASP A 15 -6.736 1.003 2.017 1.00 0.00 O ATOM 192 CB ASP A 15 -9.641 0.382 0.614 1.00 0.00 C ATOM 193 CG ASP A 15 -11.054 0.725 0.192 1.00 0.00 C ATOM 194 OD1 ASP A 15 -11.993 0.536 0.997 1.00 0.00 O ATOM 195 OD2 ASP A 15 -11.245 1.165 -0.961 1.00 0.00 O ATOM 0 H ASP A 15 -8.881 2.720 0.269 1.00 0.00 H new ATOM 0 HA ASP A 15 -9.865 1.349 2.530 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -8.981 0.479 -0.248 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -9.608 -0.662 0.925 1.00 0.00 H new ATOM 200 N SER A 16 -8.049 -0.424 3.131 1.00 0.00 N ATOM 201 CA SER A 16 -6.932 -1.145 3.705 1.00 0.00 C ATOM 202 C SER A 16 -6.367 -2.098 2.659 1.00 0.00 C ATOM 203 O SER A 16 -7.096 -2.576 1.798 1.00 0.00 O ATOM 204 CB SER A 16 -7.381 -1.918 4.940 1.00 0.00 C ATOM 205 OG SER A 16 -8.131 -1.087 5.809 1.00 0.00 O ATOM 0 H SER A 16 -8.967 -0.776 3.403 1.00 0.00 H new ATOM 0 HA SER A 16 -6.159 -0.439 4.008 1.00 0.00 H new ATOM 0 HB2 SER A 16 -7.984 -2.775 4.639 1.00 0.00 H new ATOM 0 HB3 SER A 16 -6.510 -2.310 5.466 1.00 0.00 H new ATOM 0 HG SER A 16 -8.411 -1.603 6.594 1.00 0.00 H new ATOM 211 N CYS A 17 -5.075 -2.350 2.715 1.00 0.00 N ATOM 212 CA CYS A 17 -4.430 -3.231 1.749 1.00 0.00 C ATOM 213 C CYS A 17 -4.941 -4.663 1.877 1.00 0.00 C ATOM 214 O CYS A 17 -5.051 -5.191 2.988 1.00 0.00 O ATOM 215 CB CYS A 17 -2.918 -3.239 1.962 1.00 0.00 C ATOM 216 SG CYS A 17 -2.168 -1.589 2.114 1.00 0.00 S ATOM 0 H CYS A 17 -4.447 -1.960 3.417 1.00 0.00 H new ATOM 0 HA CYS A 17 -4.669 -2.851 0.756 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.694 -3.810 2.863 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.449 -3.762 1.128 1.00 0.00 H new ATOM 221 N CYS A 18 -5.208 -5.296 0.740 1.00 0.00 N ATOM 222 CA CYS A 18 -5.652 -6.681 0.714 1.00 0.00 C ATOM 223 C CYS A 18 -4.568 -7.534 1.322 1.00 0.00 C ATOM 224 O CYS A 18 -3.382 -7.278 1.119 1.00 0.00 O ATOM 225 CB CYS A 18 -5.918 -7.165 -0.718 1.00 0.00 C ATOM 226 SG CYS A 18 -7.132 -6.190 -1.674 1.00 0.00 S ATOM 0 H CYS A 18 -5.123 -4.866 -0.181 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.584 -6.759 1.274 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.973 -7.168 -1.262 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.264 -8.198 -0.674 1.00 0.00 H new ATOM 231 N LYS A 19 -4.949 -8.533 2.076 1.00 0.00 N ATOM 232 CA LYS A 19 -3.967 -9.385 2.693 1.00 0.00 C ATOM 233 C LYS A 19 -3.445 -10.402 1.687 1.00 0.00 C ATOM 234 O LYS A 19 -4.142 -10.768 0.744 1.00 0.00 O ATOM 235 CB LYS A 19 -4.535 -10.066 3.936 1.00 0.00 C ATOM 236 CG LYS A 19 -5.138 -9.094 4.947 1.00 0.00 C ATOM 237 CD LYS A 19 -4.237 -7.886 5.191 1.00 0.00 C ATOM 238 CE LYS A 19 -2.865 -8.286 5.716 1.00 0.00 C ATOM 239 NZ LYS A 19 -1.935 -7.123 5.773 1.00 0.00 N ATOM 0 H LYS A 19 -5.920 -8.774 2.276 1.00 0.00 H new ATOM 0 HA LYS A 19 -3.128 -8.770 3.018 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -5.300 -10.780 3.631 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -3.743 -10.636 4.421 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -6.109 -8.754 4.588 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -5.311 -9.613 5.890 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -4.120 -7.329 4.261 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -4.716 -7.216 5.905 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -2.968 -8.718 6.711 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -2.442 -9.059 5.075 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -1.275 -7.245 6.567 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -1.399 -7.063 4.884 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -2.481 -6.248 5.908 1.00 0.00 H new ATOM 253 N PRO A 20 -2.197 -10.843 1.865 1.00 0.00 N ATOM 254 CA PRO A 20 -1.363 -10.417 2.974 1.00 0.00 C ATOM 255 C PRO A 20 -0.440 -9.236 2.644 1.00 0.00 C ATOM 256 O PRO A 20 0.637 -9.120 3.225 1.00 0.00 O ATOM 257 CB PRO A 20 -0.544 -11.676 3.242 1.00 0.00 C ATOM 258 CG PRO A 20 -0.371 -12.315 1.897 1.00 0.00 C ATOM 259 CD PRO A 20 -1.501 -11.822 1.018 1.00 0.00 C ATOM 0 HA PRO A 20 -1.953 -10.052 3.815 1.00 0.00 H new ATOM 0 HB2 PRO A 20 0.419 -11.433 3.691 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -1.059 -12.343 3.933 1.00 0.00 H new ATOM 0 HG2 PRO A 20 0.595 -12.050 1.467 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -0.395 -13.401 1.981 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -1.126 -11.365 0.102 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -2.162 -12.636 0.721 1.00 0.00 H new ATOM 267 N TYR A 21 -0.856 -8.355 1.732 1.00 0.00 N ATOM 268 CA TYR A 21 -0.028 -7.200 1.376 1.00 0.00 C ATOM 269 C TYR A 21 0.005 -6.189 2.516 1.00 0.00 C ATOM 270 O TYR A 21 -0.818 -6.247 3.441 1.00 0.00 O ATOM 271 CB TYR A 21 -0.498 -6.517 0.082 1.00 0.00 C ATOM 272 CG TYR A 21 -0.615 -7.452 -1.103 1.00 0.00 C ATOM 273 CD1 TYR A 21 -1.682 -8.334 -1.227 1.00 0.00 C ATOM 274 CD2 TYR A 21 0.353 -7.454 -2.096 1.00 0.00 C ATOM 275 CE1 TYR A 21 -1.779 -9.188 -2.308 1.00 0.00 C ATOM 276 CE2 TYR A 21 0.263 -8.305 -3.179 1.00 0.00 C ATOM 277 CZ TYR A 21 -0.804 -9.169 -3.282 1.00 0.00 C ATOM 278 OH TYR A 21 -0.894 -10.015 -4.362 1.00 0.00 O ATOM 0 H TYR A 21 -1.744 -8.416 1.234 1.00 0.00 H new ATOM 0 HA TYR A 21 0.979 -7.579 1.199 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -1.467 -6.051 0.261 1.00 0.00 H new ATOM 0 HB3 TYR A 21 0.199 -5.717 -0.168 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -2.448 -8.352 -0.466 1.00 0.00 H new ATOM 0 HD2 TYR A 21 1.192 -6.778 -2.021 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -2.615 -9.867 -2.390 1.00 0.00 H new ATOM 0 HE2 TYR A 21 1.027 -8.293 -3.943 1.00 0.00 H new ATOM 0 HH TYR A 21 -0.126 -9.872 -4.954 1.00 0.00 H new ATOM 288 N LEU A 22 0.965 -5.281 2.460 1.00 0.00 N ATOM 289 CA LEU A 22 1.124 -4.274 3.495 1.00 0.00 C ATOM 290 C LEU A 22 1.480 -2.916 2.893 1.00 0.00 C ATOM 291 O LEU A 22 2.236 -2.833 1.924 1.00 0.00 O ATOM 292 CB LEU A 22 2.211 -4.715 4.480 1.00 0.00 C ATOM 293 CG LEU A 22 2.487 -3.747 5.633 1.00 0.00 C ATOM 294 CD1 LEU A 22 1.273 -3.637 6.546 1.00 0.00 C ATOM 295 CD2 LEU A 22 3.710 -4.192 6.419 1.00 0.00 C ATOM 0 H LEU A 22 1.648 -5.221 1.705 1.00 0.00 H new ATOM 0 HA LEU A 22 0.176 -4.169 4.022 1.00 0.00 H new ATOM 0 HB2 LEU A 22 1.927 -5.680 4.899 1.00 0.00 H new ATOM 0 HB3 LEU A 22 3.138 -4.868 3.927 1.00 0.00 H new ATOM 0 HG LEU A 22 2.687 -2.761 5.213 1.00 0.00 H new ATOM 0 HD11 LEU A 22 1.491 -2.944 7.359 1.00 0.00 H new ATOM 0 HD12 LEU A 22 0.420 -3.270 5.975 1.00 0.00 H new ATOM 0 HD13 LEU A 22 1.038 -4.618 6.959 1.00 0.00 H new ATOM 0 HD21 LEU A 22 3.892 -3.493 7.235 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.538 -5.188 6.826 1.00 0.00 H new ATOM 0 HD23 LEU A 22 4.578 -4.214 5.760 1.00 0.00 H new ATOM 307 N CYS A 23 0.929 -1.864 3.483 1.00 0.00 N ATOM 308 CA CYS A 23 1.178 -0.500 3.037 1.00 0.00 C ATOM 309 C CYS A 23 2.618 -0.109 3.355 1.00 0.00 C ATOM 310 O CYS A 23 3.073 -0.280 4.485 1.00 0.00 O ATOM 311 CB CYS A 23 0.203 0.454 3.739 1.00 0.00 C ATOM 312 SG CYS A 23 0.298 2.186 3.187 1.00 0.00 S ATOM 0 H CYS A 23 0.299 -1.932 4.282 1.00 0.00 H new ATOM 0 HA CYS A 23 1.026 -0.435 1.960 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -0.813 0.093 3.582 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.391 0.419 4.812 1.00 0.00 H new ATOM 317 N SER A 24 3.339 0.402 2.367 1.00 0.00 N ATOM 318 CA SER A 24 4.721 0.790 2.587 1.00 0.00 C ATOM 319 C SER A 24 4.905 2.297 2.441 1.00 0.00 C ATOM 320 O SER A 24 4.520 2.892 1.431 1.00 0.00 O ATOM 321 CB SER A 24 5.656 0.038 1.630 1.00 0.00 C ATOM 322 OG SER A 24 5.384 0.353 0.275 1.00 0.00 O ATOM 0 H SER A 24 2.995 0.555 1.419 1.00 0.00 H new ATOM 0 HA SER A 24 4.982 0.519 3.610 1.00 0.00 H new ATOM 0 HB2 SER A 24 6.691 0.289 1.861 1.00 0.00 H new ATOM 0 HB3 SER A 24 5.546 -1.036 1.783 1.00 0.00 H new ATOM 0 HG SER A 24 4.415 0.380 0.134 1.00 0.00 H new ATOM 328 N CYS A 25 5.512 2.894 3.453 1.00 0.00 N ATOM 329 CA CYS A 25 5.789 4.321 3.471 1.00 0.00 C ATOM 330 C CYS A 25 7.296 4.528 3.429 1.00 0.00 C ATOM 331 O CYS A 25 7.900 4.979 4.400 1.00 0.00 O ATOM 332 CB CYS A 25 5.199 4.979 4.722 1.00 0.00 C ATOM 333 SG CYS A 25 3.379 4.963 4.795 1.00 0.00 S ATOM 0 H CYS A 25 5.828 2.401 4.288 1.00 0.00 H new ATOM 0 HA CYS A 25 5.325 4.787 2.602 1.00 0.00 H new ATOM 0 HB2 CYS A 25 5.590 4.471 5.603 1.00 0.00 H new ATOM 0 HB3 CYS A 25 5.543 6.012 4.771 1.00 0.00 H new ATOM 338 N ILE A 26 7.894 4.148 2.307 1.00 0.00 N ATOM 339 CA ILE A 26 9.346 4.239 2.108 1.00 0.00 C ATOM 340 C ILE A 26 9.855 5.679 1.982 1.00 0.00 C ATOM 341 O ILE A 26 10.645 5.983 1.093 1.00 0.00 O ATOM 342 CB ILE A 26 9.782 3.440 0.863 1.00 0.00 C ATOM 343 CG1 ILE A 26 8.896 3.789 -0.341 1.00 0.00 C ATOM 344 CG2 ILE A 26 9.736 1.949 1.157 1.00 0.00 C ATOM 345 CD1 ILE A 26 9.322 3.116 -1.629 1.00 0.00 C ATOM 0 H ILE A 26 7.391 3.767 1.505 1.00 0.00 H new ATOM 0 HA ILE A 26 9.791 3.811 3.006 1.00 0.00 H new ATOM 0 HB ILE A 26 10.808 3.711 0.614 1.00 0.00 H new ATOM 0 HG12 ILE A 26 7.867 3.506 -0.117 1.00 0.00 H new ATOM 0 HG13 ILE A 26 8.905 4.869 -0.486 1.00 0.00 H new ATOM 0 HG21 ILE A 26 10.046 1.394 0.272 1.00 0.00 H new ATOM 0 HG22 ILE A 26 10.410 1.720 1.983 1.00 0.00 H new ATOM 0 HG23 ILE A 26 8.720 1.663 1.428 1.00 0.00 H new ATOM 0 HD11 ILE A 26 8.649 3.411 -2.434 1.00 0.00 H new ATOM 0 HD12 ILE A 26 10.339 3.418 -1.878 1.00 0.00 H new ATOM 0 HD13 ILE A 26 9.285 2.034 -1.504 1.00 0.00 H new ATOM 357 N PHE A 27 9.416 6.541 2.895 1.00 0.00 N ATOM 358 CA PHE A 27 9.828 7.946 2.934 1.00 0.00 C ATOM 359 C PHE A 27 9.463 8.699 1.654 1.00 0.00 C ATOM 360 O PHE A 27 10.047 9.737 1.346 1.00 0.00 O ATOM 361 CB PHE A 27 11.335 8.061 3.202 1.00 0.00 C ATOM 362 CG PHE A 27 11.731 7.770 4.627 1.00 0.00 C ATOM 363 CD1 PHE A 27 11.382 6.574 5.237 1.00 0.00 C ATOM 364 CD2 PHE A 27 12.454 8.701 5.356 1.00 0.00 C ATOM 365 CE1 PHE A 27 11.746 6.313 6.543 1.00 0.00 C ATOM 366 CE2 PHE A 27 12.821 8.445 6.663 1.00 0.00 C ATOM 367 CZ PHE A 27 12.466 7.250 7.258 1.00 0.00 C ATOM 0 H PHE A 27 8.761 6.286 3.634 1.00 0.00 H new ATOM 0 HA PHE A 27 9.279 8.412 3.753 1.00 0.00 H new ATOM 0 HB2 PHE A 27 11.864 7.374 2.542 1.00 0.00 H new ATOM 0 HB3 PHE A 27 11.663 9.068 2.943 1.00 0.00 H new ATOM 0 HD1 PHE A 27 10.818 5.838 4.683 1.00 0.00 H new ATOM 0 HD2 PHE A 27 12.734 9.638 4.897 1.00 0.00 H new ATOM 0 HE1 PHE A 27 11.468 5.377 7.005 1.00 0.00 H new ATOM 0 HE2 PHE A 27 13.385 9.179 7.219 1.00 0.00 H new ATOM 0 HZ PHE A 27 12.751 7.049 8.280 1.00 0.00 H new ATOM 377 N PHE A 28 8.476 8.194 0.930 1.00 0.00 N ATOM 378 CA PHE A 28 8.020 8.836 -0.294 1.00 0.00 C ATOM 379 C PHE A 28 6.507 8.910 -0.307 1.00 0.00 C ATOM 380 O PHE A 28 5.824 7.942 0.025 1.00 0.00 O ATOM 381 CB PHE A 28 8.497 8.097 -1.549 1.00 0.00 C ATOM 382 CG PHE A 28 9.924 8.378 -1.943 1.00 0.00 C ATOM 383 CD1 PHE A 28 10.983 7.952 -1.157 1.00 0.00 C ATOM 384 CD2 PHE A 28 10.203 9.064 -3.115 1.00 0.00 C ATOM 385 CE1 PHE A 28 12.289 8.207 -1.528 1.00 0.00 C ATOM 386 CE2 PHE A 28 11.507 9.322 -3.491 1.00 0.00 C ATOM 387 CZ PHE A 28 12.551 8.893 -2.697 1.00 0.00 C ATOM 0 H PHE A 28 7.974 7.339 1.170 1.00 0.00 H new ATOM 0 HA PHE A 28 8.449 9.838 -0.309 1.00 0.00 H new ATOM 0 HB2 PHE A 28 8.384 7.025 -1.388 1.00 0.00 H new ATOM 0 HB3 PHE A 28 7.846 8.365 -2.381 1.00 0.00 H new ATOM 0 HD1 PHE A 28 10.785 7.413 -0.242 1.00 0.00 H new ATOM 0 HD2 PHE A 28 9.391 9.401 -3.742 1.00 0.00 H new ATOM 0 HE1 PHE A 28 13.104 7.870 -0.904 1.00 0.00 H new ATOM 0 HE2 PHE A 28 11.709 9.859 -4.406 1.00 0.00 H new ATOM 0 HZ PHE A 28 13.571 9.094 -2.990 1.00 0.00 H new ATOM 397 N TYR A 29 5.999 10.060 -0.693 1.00 0.00 N ATOM 398 CA TYR A 29 4.565 10.282 -0.770 1.00 0.00 C ATOM 399 C TYR A 29 4.061 9.942 -2.169 1.00 0.00 C ATOM 400 O TYR A 29 4.623 10.410 -3.159 1.00 0.00 O ATOM 401 CB TYR A 29 4.234 11.740 -0.427 1.00 0.00 C ATOM 402 CG TYR A 29 2.753 12.006 -0.250 1.00 0.00 C ATOM 403 CD1 TYR A 29 2.025 11.356 0.740 1.00 0.00 C ATOM 404 CD2 TYR A 29 2.086 12.907 -1.069 1.00 0.00 C ATOM 405 CE1 TYR A 29 0.675 11.595 0.906 1.00 0.00 C ATOM 406 CE2 TYR A 29 0.735 13.153 -0.908 1.00 0.00 C ATOM 407 CZ TYR A 29 0.035 12.494 0.080 1.00 0.00 C ATOM 408 OH TYR A 29 -1.310 12.733 0.243 1.00 0.00 O ATOM 0 H TYR A 29 6.562 10.867 -0.962 1.00 0.00 H new ATOM 0 HA TYR A 29 4.068 9.634 -0.048 1.00 0.00 H new ATOM 0 HB2 TYR A 29 4.755 12.015 0.490 1.00 0.00 H new ATOM 0 HB3 TYR A 29 4.618 12.385 -1.217 1.00 0.00 H new ATOM 0 HD1 TYR A 29 2.524 10.652 1.390 1.00 0.00 H new ATOM 0 HD2 TYR A 29 2.631 13.424 -1.845 1.00 0.00 H new ATOM 0 HE1 TYR A 29 0.124 11.080 1.679 1.00 0.00 H new ATOM 0 HE2 TYR A 29 0.231 13.858 -1.553 1.00 0.00 H new ATOM 0 HH TYR A 29 -1.607 13.393 -0.418 1.00 0.00 H new ATOM 418 N PRO A 30 2.997 9.135 -2.278 1.00 0.00 N ATOM 419 CA PRO A 30 2.295 8.554 -1.149 1.00 0.00 C ATOM 420 C PRO A 30 2.750 7.128 -0.841 1.00 0.00 C ATOM 421 O PRO A 30 3.582 6.556 -1.550 1.00 0.00 O ATOM 422 CB PRO A 30 0.848 8.556 -1.641 1.00 0.00 C ATOM 423 CG PRO A 30 0.927 8.502 -3.143 1.00 0.00 C ATOM 424 CD PRO A 30 2.375 8.707 -3.533 1.00 0.00 C ATOM 0 HA PRO A 30 2.465 9.102 -0.222 1.00 0.00 H new ATOM 0 HB2 PRO A 30 0.300 7.700 -1.247 1.00 0.00 H new ATOM 0 HB3 PRO A 30 0.323 9.452 -1.309 1.00 0.00 H new ATOM 0 HG2 PRO A 30 0.563 7.543 -3.511 1.00 0.00 H new ATOM 0 HG3 PRO A 30 0.298 9.273 -3.587 1.00 0.00 H new ATOM 0 HD2 PRO A 30 2.824 7.790 -3.914 1.00 0.00 H new ATOM 0 HD3 PRO A 30 2.480 9.461 -4.313 1.00 0.00 H new ATOM 432 N CYS A 31 2.179 6.551 0.203 1.00 0.00 N ATOM 433 CA CYS A 31 2.494 5.187 0.588 1.00 0.00 C ATOM 434 C CYS A 31 1.727 4.236 -0.316 1.00 0.00 C ATOM 435 O CYS A 31 0.658 4.587 -0.802 1.00 0.00 O ATOM 436 CB CYS A 31 2.110 4.939 2.045 1.00 0.00 C ATOM 437 SG CYS A 31 2.823 6.128 3.227 1.00 0.00 S ATOM 0 H CYS A 31 1.492 7.009 0.801 1.00 0.00 H new ATOM 0 HA CYS A 31 3.566 5.020 0.484 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.024 4.967 2.131 1.00 0.00 H new ATOM 0 HB3 CYS A 31 2.426 3.934 2.325 1.00 0.00 H new ATOM 442 N SER A 32 2.253 3.045 -0.548 1.00 0.00 N ATOM 443 CA SER A 32 1.570 2.087 -1.407 1.00 0.00 C ATOM 444 C SER A 32 1.757 0.654 -0.916 1.00 0.00 C ATOM 445 O SER A 32 2.848 0.267 -0.493 1.00 0.00 O ATOM 446 CB SER A 32 2.053 2.236 -2.853 1.00 0.00 C ATOM 447 OG SER A 32 3.397 2.689 -2.902 1.00 0.00 O ATOM 0 H SER A 32 3.139 2.719 -0.161 1.00 0.00 H new ATOM 0 HA SER A 32 0.502 2.304 -1.369 1.00 0.00 H new ATOM 0 HB2 SER A 32 1.970 1.278 -3.367 1.00 0.00 H new ATOM 0 HB3 SER A 32 1.410 2.939 -3.383 1.00 0.00 H new ATOM 0 HG SER A 32 3.536 3.214 -3.718 1.00 0.00 H new ATOM 453 N CYS A 33 0.680 -0.123 -0.966 1.00 0.00 N ATOM 454 CA CYS A 33 0.700 -1.510 -0.536 1.00 0.00 C ATOM 455 C CYS A 33 1.557 -2.327 -1.474 1.00 0.00 C ATOM 456 O CYS A 33 1.430 -2.202 -2.700 1.00 0.00 O ATOM 457 CB CYS A 33 -0.711 -2.104 -0.504 1.00 0.00 C ATOM 458 SG CYS A 33 -1.974 -0.986 0.189 1.00 0.00 S ATOM 0 H CYS A 33 -0.228 0.194 -1.306 1.00 0.00 H new ATOM 0 HA CYS A 33 1.114 -1.540 0.472 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.001 -2.378 -1.518 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.694 -3.023 0.082 1.00 0.00 H new ATOM 463 N ARG A 34 2.413 -3.147 -0.872 1.00 0.00 N ATOM 464 CA ARG A 34 3.333 -4.028 -1.579 1.00 0.00 C ATOM 465 C ARG A 34 3.197 -5.429 -0.974 1.00 0.00 C ATOM 466 O ARG A 34 2.562 -5.573 0.077 1.00 0.00 O ATOM 467 CB ARG A 34 4.774 -3.523 -1.408 1.00 0.00 C ATOM 468 CG ARG A 34 4.956 -2.040 -1.674 1.00 0.00 C ATOM 469 CD ARG A 34 4.675 -1.678 -3.123 1.00 0.00 C ATOM 470 NE ARG A 34 4.789 -0.234 -3.347 1.00 0.00 N ATOM 471 CZ ARG A 34 5.937 0.445 -3.313 1.00 0.00 C ATOM 472 NH1 ARG A 34 7.097 -0.197 -3.175 1.00 0.00 N ATOM 473 NH2 ARG A 34 5.924 1.768 -3.427 1.00 0.00 N ATOM 0 H ARG A 34 2.487 -3.218 0.143 1.00 0.00 H new ATOM 0 HA ARG A 34 3.099 -4.048 -2.643 1.00 0.00 H new ATOM 0 HB2 ARG A 34 5.104 -3.740 -0.392 1.00 0.00 H new ATOM 0 HB3 ARG A 34 5.424 -4.083 -2.081 1.00 0.00 H new ATOM 0 HG2 ARG A 34 4.291 -1.472 -1.024 1.00 0.00 H new ATOM 0 HG3 ARG A 34 5.975 -1.749 -1.420 1.00 0.00 H new ATOM 0 HD2 ARG A 34 5.374 -2.204 -3.773 1.00 0.00 H new ATOM 0 HD3 ARG A 34 3.674 -2.012 -3.395 1.00 0.00 H new ATOM 0 HE ARG A 34 3.934 0.286 -3.542 1.00 0.00 H new ATOM 0 HH11 ARG A 34 7.111 -1.214 -3.095 1.00 0.00 H new ATOM 0 HH12 ARG A 34 7.971 0.328 -3.150 1.00 0.00 H new ATOM 0 HH21 ARG A 34 5.038 2.261 -3.540 1.00 0.00 H new ATOM 0 HH22 ARG A 34 6.800 2.291 -3.401 1.00 0.00 H new ATOM 487 N PRO A 35 3.776 -6.479 -1.593 1.00 0.00 N ATOM 488 CA PRO A 35 3.683 -7.840 -1.060 1.00 0.00 C ATOM 489 C PRO A 35 4.352 -7.962 0.303 1.00 0.00 C ATOM 490 O PRO A 35 5.211 -7.157 0.660 1.00 0.00 O ATOM 491 CB PRO A 35 4.415 -8.699 -2.097 1.00 0.00 C ATOM 492 CG PRO A 35 5.292 -7.750 -2.832 1.00 0.00 C ATOM 493 CD PRO A 35 4.562 -6.440 -2.842 1.00 0.00 C ATOM 0 HA PRO A 35 2.648 -8.145 -0.906 1.00 0.00 H new ATOM 0 HB2 PRO A 35 4.998 -9.485 -1.618 1.00 0.00 H new ATOM 0 HB3 PRO A 35 3.712 -9.189 -2.770 1.00 0.00 H new ATOM 0 HG2 PRO A 35 6.261 -7.654 -2.342 1.00 0.00 H new ATOM 0 HG3 PRO A 35 5.482 -8.099 -3.847 1.00 0.00 H new ATOM 0 HD2 PRO A 35 5.251 -5.596 -2.857 1.00 0.00 H new ATOM 0 HD3 PRO A 35 3.921 -6.344 -3.718 1.00 0.00 H new ATOM 501 N LYS A 36 3.958 -8.969 1.064 1.00 0.00 N ATOM 502 CA LYS A 36 4.524 -9.186 2.385 1.00 0.00 C ATOM 503 C LYS A 36 5.895 -9.844 2.259 1.00 0.00 C ATOM 504 O LYS A 36 6.073 -11.033 2.534 1.00 0.00 O ATOM 505 CB LYS A 36 3.579 -10.038 3.234 1.00 0.00 C ATOM 506 CG LYS A 36 4.072 -10.271 4.654 1.00 0.00 C ATOM 507 CD LYS A 36 3.176 -11.240 5.404 1.00 0.00 C ATOM 508 CE LYS A 36 3.817 -11.686 6.707 1.00 0.00 C ATOM 509 NZ LYS A 36 5.112 -12.384 6.472 1.00 0.00 N ATOM 0 H LYS A 36 3.249 -9.649 0.790 1.00 0.00 H new ATOM 0 HA LYS A 36 4.649 -8.225 2.885 1.00 0.00 H new ATOM 0 HB2 LYS A 36 2.604 -9.553 3.273 1.00 0.00 H new ATOM 0 HB3 LYS A 36 3.436 -11.002 2.746 1.00 0.00 H new ATOM 0 HG2 LYS A 36 5.089 -10.661 4.627 1.00 0.00 H new ATOM 0 HG3 LYS A 36 4.109 -9.321 5.188 1.00 0.00 H new ATOM 0 HD2 LYS A 36 2.217 -10.766 5.611 1.00 0.00 H new ATOM 0 HD3 LYS A 36 2.973 -12.110 4.779 1.00 0.00 H new ATOM 0 HE2 LYS A 36 3.981 -10.819 7.347 1.00 0.00 H new ATOM 0 HE3 LYS A 36 3.136 -12.351 7.239 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 5.319 -13.011 7.275 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 5.050 -12.947 5.600 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 5.873 -11.681 6.377 1.00 0.00 H new ATOM 523 N GLY A 37 6.840 -9.045 1.807 1.00 0.00 N ATOM 524 CA GLY A 37 8.193 -9.497 1.588 1.00 0.00 C ATOM 525 C GLY A 37 8.751 -8.862 0.339 1.00 0.00 C ATOM 526 O GLY A 37 9.324 -9.537 -0.514 1.00 0.00 O ATOM 0 H GLY A 37 6.688 -8.062 1.582 1.00 0.00 H new ATOM 0 HA2 GLY A 37 8.815 -9.240 2.446 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.212 -10.583 1.494 1.00 0.00 H new ATOM 530 N TRP A 38 8.546 -7.553 0.236 1.00 0.00 N ATOM 531 CA TRP A 38 9.002 -6.779 -0.910 1.00 0.00 C ATOM 532 C TRP A 38 10.518 -6.595 -0.875 1.00 0.00 C ATOM 533 O TRP A 38 11.087 -6.200 -1.913 1.00 0.00 O ATOM 534 CB TRP A 38 8.289 -5.414 -0.941 1.00 0.00 C ATOM 535 CG TRP A 38 8.554 -4.546 0.262 1.00 0.00 C ATOM 536 CD1 TRP A 38 9.737 -3.952 0.600 1.00 0.00 C ATOM 537 CD2 TRP A 38 7.617 -4.175 1.285 1.00 0.00 C ATOM 538 NE1 TRP A 38 9.595 -3.240 1.766 1.00 0.00 N ATOM 539 CE2 TRP A 38 8.304 -3.362 2.206 1.00 0.00 C ATOM 540 CE3 TRP A 38 6.266 -4.453 1.513 1.00 0.00 C ATOM 541 CZ2 TRP A 38 7.685 -2.824 3.332 1.00 0.00 C ATOM 542 CZ3 TRP A 38 5.654 -3.918 2.631 1.00 0.00 C ATOM 543 CH2 TRP A 38 6.364 -3.112 3.528 1.00 0.00 C ATOM 544 OXT TRP A 38 11.117 -6.833 0.197 1.00 0.00 O ATOM 0 H TRP A 38 8.060 -7.001 0.943 1.00 0.00 H new ATOM 0 HA TRP A 38 8.753 -7.326 -1.819 1.00 0.00 H new ATOM 0 HB2 TRP A 38 8.599 -4.876 -1.837 1.00 0.00 H new ATOM 0 HB3 TRP A 38 7.215 -5.581 -1.024 1.00 0.00 H new ATOM 0 HD1 TRP A 38 10.652 -4.031 0.032 1.00 0.00 H new ATOM 0 HE1 TRP A 38 10.331 -2.707 2.229 1.00 0.00 H new ATOM 0 HE3 TRP A 38 5.710 -5.075 0.827 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 8.230 -2.201 4.026 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 4.610 -4.126 2.815 1.00 0.00 H new ATOM 0 HH2 TRP A 38 5.857 -2.709 4.393 1.00 0.00 H new TER 555 TRP A 38