USER MOD reduce.3.24.130724 H: found=0, std=0, add=263, rem=0, adj=9 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+ 136:sc= 0.0111 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ -174:sc= 0.913 (180deg=0.87) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 TYR OH : rot 136:sc= 1.28 USER MOD Single : A 24 SER OG : rot -27:sc= 0.995 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot -81:sc= 1.22 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -14.787 -3.516 -1.055 1.00 0.00 N ATOM 2 CA LYS A 1 -13.834 -2.683 -1.821 1.00 0.00 C ATOM 3 C LYS A 1 -12.493 -2.648 -1.114 1.00 0.00 C ATOM 4 O LYS A 1 -12.443 -2.511 0.106 1.00 0.00 O ATOM 5 CB LYS A 1 -14.409 -1.267 -1.942 1.00 0.00 C ATOM 6 CG LYS A 1 -13.467 -0.256 -2.589 1.00 0.00 C ATOM 7 CD LYS A 1 -13.237 -0.544 -4.066 1.00 0.00 C ATOM 8 CE LYS A 1 -12.368 0.526 -4.718 1.00 0.00 C ATOM 9 NZ LYS A 1 -10.961 0.495 -4.229 1.00 0.00 N ATOM 0 H1 LYS A 1 -15.708 -3.035 -1.008 1.00 0.00 H new ATOM 0 H2 LYS A 1 -14.900 -4.436 -1.526 1.00 0.00 H new ATOM 0 H3 LYS A 1 -14.423 -3.663 -0.092 1.00 0.00 H new ATOM 0 HA LYS A 1 -13.686 -3.104 -2.815 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -15.330 -1.311 -2.523 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -14.677 -0.911 -0.947 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -13.880 0.746 -2.477 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -12.511 -0.267 -2.066 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -12.761 -1.518 -4.177 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -14.196 -0.598 -4.581 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -12.377 0.387 -5.799 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -12.797 1.508 -4.519 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -10.438 1.303 -4.624 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -10.953 0.552 -3.191 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -10.508 -0.391 -4.530 1.00 0.00 H new ATOM 25 N CYS A 2 -11.424 -2.784 -1.879 1.00 0.00 N ATOM 26 CA CYS A 2 -10.082 -2.758 -1.333 1.00 0.00 C ATOM 27 C CYS A 2 -9.075 -2.490 -2.441 1.00 0.00 C ATOM 28 O CYS A 2 -9.372 -2.675 -3.627 1.00 0.00 O ATOM 29 CB CYS A 2 -9.759 -4.059 -0.584 1.00 0.00 C ATOM 30 SG CYS A 2 -9.974 -5.584 -1.558 1.00 0.00 S ATOM 0 H CYS A 2 -11.463 -2.915 -2.890 1.00 0.00 H new ATOM 0 HA CYS A 2 -10.019 -1.948 -0.607 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -8.728 -4.012 -0.234 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -10.394 -4.118 0.300 1.00 0.00 H new ATOM 35 N LEU A 3 -7.906 -2.026 -2.046 1.00 0.00 N ATOM 36 CA LEU A 3 -6.838 -1.704 -2.971 1.00 0.00 C ATOM 37 C LEU A 3 -6.103 -2.972 -3.395 1.00 0.00 C ATOM 38 O LEU A 3 -5.767 -3.807 -2.562 1.00 0.00 O ATOM 39 CB LEU A 3 -5.887 -0.721 -2.301 1.00 0.00 C ATOM 40 CG LEU A 3 -6.539 0.585 -1.850 1.00 0.00 C ATOM 41 CD1 LEU A 3 -5.546 1.442 -1.085 1.00 0.00 C ATOM 42 CD2 LEU A 3 -7.091 1.348 -3.048 1.00 0.00 C ATOM 0 H LEU A 3 -7.669 -1.861 -1.068 1.00 0.00 H new ATOM 0 HA LEU A 3 -7.252 -1.246 -3.869 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -5.436 -1.205 -1.435 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -5.078 -0.488 -2.994 1.00 0.00 H new ATOM 0 HG LEU A 3 -7.367 0.343 -1.184 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -6.029 2.368 -0.772 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -5.198 0.899 -0.206 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -4.696 1.675 -1.727 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -7.552 2.275 -2.708 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -6.279 1.578 -3.738 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -7.837 0.737 -3.556 1.00 0.00 H new ATOM 54 N ALA A 4 -5.869 -3.125 -4.689 1.00 0.00 N ATOM 55 CA ALA A 4 -5.200 -4.314 -5.204 1.00 0.00 C ATOM 56 C ALA A 4 -3.688 -4.257 -4.994 1.00 0.00 C ATOM 57 O ALA A 4 -3.177 -3.410 -4.259 1.00 0.00 O ATOM 58 CB ALA A 4 -5.522 -4.492 -6.681 1.00 0.00 C ATOM 0 H ALA A 4 -6.131 -2.444 -5.402 1.00 0.00 H new ATOM 0 HA ALA A 4 -5.573 -5.172 -4.645 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -5.019 -5.382 -7.058 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.599 -4.603 -6.808 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -5.179 -3.619 -7.236 1.00 0.00 H new ATOM 64 N GLU A 5 -2.982 -5.171 -5.644 1.00 0.00 N ATOM 65 CA GLU A 5 -1.538 -5.242 -5.540 1.00 0.00 C ATOM 66 C GLU A 5 -0.878 -4.102 -6.298 1.00 0.00 C ATOM 67 O GLU A 5 -1.243 -3.795 -7.433 1.00 0.00 O ATOM 68 CB GLU A 5 -1.032 -6.594 -6.038 1.00 0.00 C ATOM 69 CG GLU A 5 -1.650 -7.039 -7.353 1.00 0.00 C ATOM 70 CD GLU A 5 -1.351 -8.488 -7.661 1.00 0.00 C ATOM 71 OE1 GLU A 5 -1.705 -9.352 -6.829 1.00 0.00 O ATOM 72 OE2 GLU A 5 -0.764 -8.762 -8.725 1.00 0.00 O ATOM 0 H GLU A 5 -3.394 -5.878 -6.253 1.00 0.00 H new ATOM 0 HA GLU A 5 -1.268 -5.141 -4.489 1.00 0.00 H new ATOM 0 HB2 GLU A 5 0.051 -6.544 -6.155 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -1.236 -7.349 -5.279 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -2.729 -6.893 -7.313 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -1.273 -6.412 -8.161 1.00 0.00 H new ATOM 79 N ALA A 6 0.065 -3.466 -5.622 1.00 0.00 N ATOM 80 CA ALA A 6 0.802 -2.324 -6.147 1.00 0.00 C ATOM 81 C ALA A 6 -0.137 -1.155 -6.393 1.00 0.00 C ATOM 82 O ALA A 6 0.001 -0.425 -7.373 1.00 0.00 O ATOM 83 CB ALA A 6 1.566 -2.694 -7.415 1.00 0.00 C ATOM 0 H ALA A 6 0.346 -3.732 -4.678 1.00 0.00 H new ATOM 0 HA ALA A 6 1.537 -2.021 -5.401 1.00 0.00 H new ATOM 0 HB1 ALA A 6 2.106 -1.821 -7.782 1.00 0.00 H new ATOM 0 HB2 ALA A 6 2.275 -3.492 -7.193 1.00 0.00 H new ATOM 0 HB3 ALA A 6 0.864 -3.034 -8.177 1.00 0.00 H new ATOM 89 N ALA A 7 -1.090 -0.982 -5.487 1.00 0.00 N ATOM 90 CA ALA A 7 -2.057 0.109 -5.609 1.00 0.00 C ATOM 91 C ALA A 7 -1.792 1.171 -4.557 1.00 0.00 C ATOM 92 O ALA A 7 -1.588 0.844 -3.398 1.00 0.00 O ATOM 93 CB ALA A 7 -3.477 -0.419 -5.490 1.00 0.00 C ATOM 0 H ALA A 7 -1.217 -1.574 -4.666 1.00 0.00 H new ATOM 0 HA ALA A 7 -1.943 0.563 -6.594 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -4.182 0.407 -5.583 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -3.663 -1.145 -6.281 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -3.607 -0.899 -4.520 1.00 0.00 H new ATOM 99 N ASP A 8 -1.789 2.431 -4.962 1.00 0.00 N ATOM 100 CA ASP A 8 -1.534 3.534 -4.038 1.00 0.00 C ATOM 101 C ASP A 8 -2.548 3.552 -2.895 1.00 0.00 C ATOM 102 O ASP A 8 -3.717 3.201 -3.071 1.00 0.00 O ATOM 103 CB ASP A 8 -1.534 4.877 -4.781 1.00 0.00 C ATOM 104 CG ASP A 8 -2.888 5.245 -5.361 1.00 0.00 C ATOM 105 OD1 ASP A 8 -3.745 5.750 -4.604 1.00 0.00 O ATOM 106 OD2 ASP A 8 -3.092 5.020 -6.573 1.00 0.00 O ATOM 0 H ASP A 8 -1.960 2.720 -5.925 1.00 0.00 H new ATOM 0 HA ASP A 8 -0.546 3.378 -3.604 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -1.215 5.663 -4.096 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -0.800 4.838 -5.586 1.00 0.00 H new ATOM 111 N CYS A 9 -2.085 3.950 -1.719 1.00 0.00 N ATOM 112 CA CYS A 9 -2.937 4.014 -0.542 1.00 0.00 C ATOM 113 C CYS A 9 -2.786 5.347 0.160 1.00 0.00 C ATOM 114 O CYS A 9 -1.692 5.916 0.228 1.00 0.00 O ATOM 115 CB CYS A 9 -2.637 2.873 0.432 1.00 0.00 C ATOM 116 SG CYS A 9 -0.971 2.152 0.263 1.00 0.00 S ATOM 0 H CYS A 9 -1.119 4.235 -1.555 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.967 3.908 -0.882 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.758 3.241 1.451 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.376 2.085 0.288 1.00 0.00 H new ATOM 121 N SER A 10 -3.893 5.844 0.674 1.00 0.00 N ATOM 122 CA SER A 10 -3.906 7.113 1.374 1.00 0.00 C ATOM 123 C SER A 10 -3.398 6.940 2.804 1.00 0.00 C ATOM 124 O SER A 10 -3.857 6.065 3.535 1.00 0.00 O ATOM 125 CB SER A 10 -5.317 7.683 1.362 1.00 0.00 C ATOM 126 OG SER A 10 -5.867 7.630 0.056 1.00 0.00 O ATOM 0 H SER A 10 -4.802 5.384 0.619 1.00 0.00 H new ATOM 0 HA SER A 10 -3.240 7.812 0.868 1.00 0.00 H new ATOM 0 HB2 SER A 10 -5.948 7.121 2.051 1.00 0.00 H new ATOM 0 HB3 SER A 10 -5.301 8.715 1.714 1.00 0.00 H new ATOM 0 HG SER A 10 -6.775 7.999 0.068 1.00 0.00 H new ATOM 132 N PRO A 11 -2.422 7.767 3.204 1.00 0.00 N ATOM 133 CA PRO A 11 -1.807 7.710 4.542 1.00 0.00 C ATOM 134 C PRO A 11 -2.750 8.116 5.676 1.00 0.00 C ATOM 135 O PRO A 11 -2.767 7.486 6.730 1.00 0.00 O ATOM 136 CB PRO A 11 -0.659 8.718 4.438 1.00 0.00 C ATOM 137 CG PRO A 11 -1.089 9.657 3.369 1.00 0.00 C ATOM 138 CD PRO A 11 -1.813 8.813 2.367 1.00 0.00 C ATOM 0 HA PRO A 11 -1.507 6.692 4.790 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -0.499 9.237 5.383 1.00 0.00 H new ATOM 0 HB3 PRO A 11 0.280 8.227 4.182 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -1.738 10.436 3.768 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -0.232 10.156 2.916 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -2.565 9.385 1.823 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -1.134 8.393 1.625 1.00 0.00 H new ATOM 146 N TRP A 12 -3.508 9.186 5.468 1.00 0.00 N ATOM 147 CA TRP A 12 -4.418 9.678 6.496 1.00 0.00 C ATOM 148 C TRP A 12 -5.695 8.854 6.549 1.00 0.00 C ATOM 149 O TRP A 12 -6.164 8.494 7.628 1.00 0.00 O ATOM 150 CB TRP A 12 -4.770 11.148 6.250 1.00 0.00 C ATOM 151 CG TRP A 12 -3.590 12.068 6.291 1.00 0.00 C ATOM 152 CD1 TRP A 12 -2.989 12.578 7.405 1.00 0.00 C ATOM 153 CD2 TRP A 12 -2.885 12.616 5.169 1.00 0.00 C ATOM 154 NE1 TRP A 12 -1.943 13.393 7.046 1.00 0.00 N ATOM 155 CE2 TRP A 12 -1.861 13.435 5.680 1.00 0.00 C ATOM 156 CE3 TRP A 12 -3.016 12.488 3.783 1.00 0.00 C ATOM 157 CZ2 TRP A 12 -0.975 14.123 4.854 1.00 0.00 C ATOM 158 CZ3 TRP A 12 -2.138 13.171 2.965 1.00 0.00 C ATOM 159 CH2 TRP A 12 -1.129 13.980 3.502 1.00 0.00 C ATOM 0 H TRP A 12 -3.511 9.727 4.603 1.00 0.00 H new ATOM 0 HA TRP A 12 -3.905 9.585 7.453 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -5.255 11.238 5.278 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -5.495 11.468 6.999 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -3.292 12.371 8.421 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -1.327 13.887 7.692 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -3.790 11.866 3.359 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -0.195 14.746 5.266 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -2.231 13.080 1.893 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -0.459 14.502 2.835 1.00 0.00 H new ATOM 170 N SER A 13 -6.254 8.565 5.383 1.00 0.00 N ATOM 171 CA SER A 13 -7.485 7.789 5.302 1.00 0.00 C ATOM 172 C SER A 13 -7.840 7.512 3.848 1.00 0.00 C ATOM 173 O SER A 13 -7.706 8.387 2.995 1.00 0.00 O ATOM 174 CB SER A 13 -8.637 8.541 5.981 1.00 0.00 C ATOM 175 OG SER A 13 -9.759 7.697 6.180 1.00 0.00 O ATOM 0 H SER A 13 -5.876 8.855 4.481 1.00 0.00 H new ATOM 0 HA SER A 13 -7.328 6.841 5.817 1.00 0.00 H new ATOM 0 HB2 SER A 13 -8.301 8.935 6.940 1.00 0.00 H new ATOM 0 HB3 SER A 13 -8.926 9.396 5.369 1.00 0.00 H new ATOM 0 HG SER A 13 -10.476 8.203 6.616 1.00 0.00 H new ATOM 181 N GLY A 14 -8.294 6.297 3.579 1.00 0.00 N ATOM 182 CA GLY A 14 -8.668 5.918 2.235 1.00 0.00 C ATOM 183 C GLY A 14 -9.206 4.507 2.190 1.00 0.00 C ATOM 184 O GLY A 14 -9.813 4.043 3.155 1.00 0.00 O ATOM 0 H GLY A 14 -8.410 5.561 4.276 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -9.422 6.609 1.857 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -7.802 6.000 1.578 1.00 0.00 H new ATOM 188 N ASP A 15 -8.973 3.818 1.082 1.00 0.00 N ATOM 189 CA ASP A 15 -9.436 2.443 0.933 1.00 0.00 C ATOM 190 C ASP A 15 -8.479 1.490 1.621 1.00 0.00 C ATOM 191 O ASP A 15 -7.283 1.764 1.732 1.00 0.00 O ATOM 192 CB ASP A 15 -9.567 2.059 -0.543 1.00 0.00 C ATOM 193 CG ASP A 15 -10.378 0.799 -0.755 1.00 0.00 C ATOM 194 OD1 ASP A 15 -11.212 0.468 0.105 1.00 0.00 O ATOM 195 OD2 ASP A 15 -10.223 0.173 -1.823 1.00 0.00 O ATOM 0 H ASP A 15 -8.468 4.185 0.275 1.00 0.00 H new ATOM 0 HA ASP A 15 -10.419 2.371 1.398 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -10.033 2.881 -1.087 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -8.572 1.920 -0.967 1.00 0.00 H new ATOM 200 N SER A 16 -9.002 0.368 2.064 1.00 0.00 N ATOM 201 CA SER A 16 -8.184 -0.632 2.716 1.00 0.00 C ATOM 202 C SER A 16 -7.555 -1.532 1.668 1.00 0.00 C ATOM 203 O SER A 16 -8.171 -1.828 0.654 1.00 0.00 O ATOM 204 CB SER A 16 -9.019 -1.462 3.682 1.00 0.00 C ATOM 205 OG SER A 16 -9.805 -0.633 4.519 1.00 0.00 O ATOM 0 H SER A 16 -9.989 0.125 1.985 1.00 0.00 H new ATOM 0 HA SER A 16 -7.400 -0.131 3.284 1.00 0.00 H new ATOM 0 HB2 SER A 16 -9.666 -2.136 3.121 1.00 0.00 H new ATOM 0 HB3 SER A 16 -8.364 -2.084 4.292 1.00 0.00 H new ATOM 0 HG SER A 16 -10.333 -1.190 5.129 1.00 0.00 H new ATOM 211 N CYS A 17 -6.337 -1.964 1.910 1.00 0.00 N ATOM 212 CA CYS A 17 -5.649 -2.839 0.972 1.00 0.00 C ATOM 213 C CYS A 17 -6.268 -4.232 1.013 1.00 0.00 C ATOM 214 O CYS A 17 -6.603 -4.737 2.090 1.00 0.00 O ATOM 215 CB CYS A 17 -4.163 -2.947 1.323 1.00 0.00 C ATOM 216 SG CYS A 17 -3.291 -1.354 1.483 1.00 0.00 S ATOM 0 H CYS A 17 -5.800 -1.728 2.744 1.00 0.00 H new ATOM 0 HA CYS A 17 -5.751 -2.414 -0.027 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.066 -3.493 2.261 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.666 -3.541 0.556 1.00 0.00 H new ATOM 221 N CYS A 18 -6.400 -4.861 -0.146 1.00 0.00 N ATOM 222 CA CYS A 18 -6.944 -6.207 -0.219 1.00 0.00 C ATOM 223 C CYS A 18 -6.007 -7.145 0.507 1.00 0.00 C ATOM 224 O CYS A 18 -4.792 -6.985 0.450 1.00 0.00 O ATOM 225 CB CYS A 18 -7.114 -6.673 -1.671 1.00 0.00 C ATOM 226 SG CYS A 18 -8.277 -5.684 -2.672 1.00 0.00 S ATOM 0 H CYS A 18 -6.138 -4.461 -1.047 1.00 0.00 H new ATOM 0 HA CYS A 18 -7.930 -6.209 0.245 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.138 -6.659 -2.157 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -7.453 -7.709 -1.666 1.00 0.00 H new ATOM 231 N LYS A 19 -6.566 -8.109 1.197 1.00 0.00 N ATOM 232 CA LYS A 19 -5.761 -9.055 1.936 1.00 0.00 C ATOM 233 C LYS A 19 -5.184 -10.102 0.992 1.00 0.00 C ATOM 234 O LYS A 19 -5.829 -10.489 0.020 1.00 0.00 O ATOM 235 CB LYS A 19 -6.584 -9.714 3.049 1.00 0.00 C ATOM 236 CG LYS A 19 -7.912 -10.309 2.596 1.00 0.00 C ATOM 237 CD LYS A 19 -9.045 -9.292 2.669 1.00 0.00 C ATOM 238 CE LYS A 19 -9.286 -8.822 4.100 1.00 0.00 C ATOM 239 NZ LYS A 19 -10.375 -7.810 4.181 1.00 0.00 N ATOM 0 H LYS A 19 -7.573 -8.260 1.263 1.00 0.00 H new ATOM 0 HA LYS A 19 -4.935 -8.520 2.404 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -5.986 -10.502 3.506 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -6.780 -8.973 3.824 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -7.816 -10.673 1.573 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -8.156 -11.169 3.219 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -8.807 -8.435 2.039 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -9.958 -9.735 2.272 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -9.540 -9.678 4.724 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -8.366 -8.397 4.501 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -10.505 -7.518 5.171 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -10.122 -6.981 3.606 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -11.260 -8.223 3.823 1.00 0.00 H new ATOM 253 N PRO A 20 -3.947 -10.551 1.250 1.00 0.00 N ATOM 254 CA PRO A 20 -3.145 -10.123 2.386 1.00 0.00 C ATOM 255 C PRO A 20 -2.075 -9.080 2.033 1.00 0.00 C ATOM 256 O PRO A 20 -0.935 -9.187 2.476 1.00 0.00 O ATOM 257 CB PRO A 20 -2.487 -11.441 2.785 1.00 0.00 C ATOM 258 CG PRO A 20 -2.298 -12.186 1.492 1.00 0.00 C ATOM 259 CD PRO A 20 -3.224 -11.557 0.469 1.00 0.00 C ATOM 0 HA PRO A 20 -3.738 -9.631 3.157 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -1.534 -11.271 3.286 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -3.115 -12.003 3.477 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -1.261 -12.124 1.161 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -2.529 -13.243 1.621 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -2.669 -11.106 -0.354 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -3.901 -12.291 0.032 1.00 0.00 H new ATOM 267 N TYR A 21 -2.433 -8.076 1.244 1.00 0.00 N ATOM 268 CA TYR A 21 -1.482 -7.036 0.863 1.00 0.00 C ATOM 269 C TYR A 21 -1.465 -5.918 1.899 1.00 0.00 C ATOM 270 O TYR A 21 -2.481 -5.614 2.525 1.00 0.00 O ATOM 271 CB TYR A 21 -1.796 -6.468 -0.527 1.00 0.00 C ATOM 272 CG TYR A 21 -1.932 -7.530 -1.602 1.00 0.00 C ATOM 273 CD1 TYR A 21 -3.122 -8.224 -1.785 1.00 0.00 C ATOM 274 CD2 TYR A 21 -0.860 -7.849 -2.422 1.00 0.00 C ATOM 275 CE1 TYR A 21 -3.237 -9.203 -2.752 1.00 0.00 C ATOM 276 CE2 TYR A 21 -0.967 -8.823 -3.394 1.00 0.00 C ATOM 277 CZ TYR A 21 -2.156 -9.499 -3.555 1.00 0.00 C ATOM 278 OH TYR A 21 -2.263 -10.472 -4.517 1.00 0.00 O ATOM 0 H TYR A 21 -3.369 -7.958 0.856 1.00 0.00 H new ATOM 0 HA TYR A 21 -0.494 -7.494 0.823 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -2.722 -5.895 -0.475 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -1.007 -5.773 -0.813 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -3.972 -7.994 -1.160 1.00 0.00 H new ATOM 0 HD2 TYR A 21 0.076 -7.325 -2.298 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -4.169 -9.734 -2.879 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -0.122 -9.054 -4.026 1.00 0.00 H new ATOM 0 HH TYR A 21 -1.852 -10.156 -5.349 1.00 0.00 H new ATOM 288 N LEU A 22 -0.299 -5.321 2.081 1.00 0.00 N ATOM 289 CA LEU A 22 -0.117 -4.250 3.046 1.00 0.00 C ATOM 290 C LEU A 22 0.387 -2.982 2.359 1.00 0.00 C ATOM 291 O LEU A 22 1.183 -3.053 1.421 1.00 0.00 O ATOM 292 CB LEU A 22 0.879 -4.703 4.117 1.00 0.00 C ATOM 293 CG LEU A 22 1.194 -3.679 5.207 1.00 0.00 C ATOM 294 CD1 LEU A 22 -0.037 -3.406 6.057 1.00 0.00 C ATOM 295 CD2 LEU A 22 2.344 -4.164 6.076 1.00 0.00 C ATOM 0 H LEU A 22 0.546 -5.565 1.565 1.00 0.00 H new ATOM 0 HA LEU A 22 -1.076 -4.022 3.511 1.00 0.00 H new ATOM 0 HB2 LEU A 22 0.489 -5.603 4.592 1.00 0.00 H new ATOM 0 HB3 LEU A 22 1.811 -4.981 3.625 1.00 0.00 H new ATOM 0 HG LEU A 22 1.493 -2.747 4.727 1.00 0.00 H new ATOM 0 HD11 LEU A 22 0.208 -2.675 6.827 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -0.835 -3.015 5.426 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -0.367 -4.332 6.528 1.00 0.00 H new ATOM 0 HD21 LEU A 22 2.555 -3.423 6.847 1.00 0.00 H new ATOM 0 HD22 LEU A 22 2.071 -5.109 6.546 1.00 0.00 H new ATOM 0 HD23 LEU A 22 3.231 -4.308 5.459 1.00 0.00 H new ATOM 307 N CYS A 23 -0.074 -1.828 2.831 1.00 0.00 N ATOM 308 CA CYS A 23 0.340 -0.549 2.268 1.00 0.00 C ATOM 309 C CYS A 23 1.812 -0.297 2.576 1.00 0.00 C ATOM 310 O CYS A 23 2.199 -0.145 3.735 1.00 0.00 O ATOM 311 CB CYS A 23 -0.527 0.584 2.831 1.00 0.00 C ATOM 312 SG CYS A 23 -0.176 2.231 2.129 1.00 0.00 S ATOM 0 H CYS A 23 -0.736 -1.753 3.604 1.00 0.00 H new ATOM 0 HA CYS A 23 0.209 -0.579 1.186 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.575 0.344 2.653 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.388 0.627 3.911 1.00 0.00 H new ATOM 317 N SER A 24 2.627 -0.271 1.536 1.00 0.00 N ATOM 318 CA SER A 24 4.054 -0.053 1.690 1.00 0.00 C ATOM 319 C SER A 24 4.388 1.419 1.462 1.00 0.00 C ATOM 320 O SER A 24 4.020 1.989 0.440 1.00 0.00 O ATOM 321 CB SER A 24 4.823 -0.946 0.707 1.00 0.00 C ATOM 322 OG SER A 24 4.586 -0.568 -0.636 1.00 0.00 O ATOM 0 H SER A 24 2.322 -0.399 0.571 1.00 0.00 H new ATOM 0 HA SER A 24 4.352 -0.316 2.705 1.00 0.00 H new ATOM 0 HB2 SER A 24 5.890 -0.886 0.919 1.00 0.00 H new ATOM 0 HB3 SER A 24 4.527 -1.985 0.851 1.00 0.00 H new ATOM 0 HG SER A 24 3.706 -0.143 -0.706 1.00 0.00 H new ATOM 328 N CYS A 25 5.074 2.027 2.414 1.00 0.00 N ATOM 329 CA CYS A 25 5.446 3.433 2.306 1.00 0.00 C ATOM 330 C CYS A 25 6.958 3.592 2.409 1.00 0.00 C ATOM 331 O CYS A 25 7.464 4.276 3.297 1.00 0.00 O ATOM 332 CB CYS A 25 4.759 4.264 3.396 1.00 0.00 C ATOM 333 SG CYS A 25 2.936 4.241 3.336 1.00 0.00 S ATOM 0 H CYS A 25 5.386 1.572 3.272 1.00 0.00 H new ATOM 0 HA CYS A 25 5.116 3.796 1.333 1.00 0.00 H new ATOM 0 HB2 CYS A 25 5.082 3.898 4.371 1.00 0.00 H new ATOM 0 HB3 CYS A 25 5.099 5.297 3.315 1.00 0.00 H new ATOM 338 N ILE A 26 7.680 2.951 1.498 1.00 0.00 N ATOM 339 CA ILE A 26 9.133 3.029 1.494 1.00 0.00 C ATOM 340 C ILE A 26 9.614 4.273 0.748 1.00 0.00 C ATOM 341 O ILE A 26 8.817 5.115 0.343 1.00 0.00 O ATOM 342 CB ILE A 26 9.801 1.763 0.893 1.00 0.00 C ATOM 343 CG1 ILE A 26 9.280 1.456 -0.523 1.00 0.00 C ATOM 344 CG2 ILE A 26 9.595 0.568 1.814 1.00 0.00 C ATOM 345 CD1 ILE A 26 7.966 0.697 -0.569 1.00 0.00 C ATOM 0 H ILE A 26 7.284 2.374 0.756 1.00 0.00 H new ATOM 0 HA ILE A 26 9.437 3.095 2.539 1.00 0.00 H new ATOM 0 HB ILE A 26 10.869 1.962 0.808 1.00 0.00 H new ATOM 0 HG12 ILE A 26 9.159 2.396 -1.062 1.00 0.00 H new ATOM 0 HG13 ILE A 26 10.036 0.878 -1.055 1.00 0.00 H new ATOM 0 HG21 ILE A 26 10.069 -0.312 1.379 1.00 0.00 H new ATOM 0 HG22 ILE A 26 10.041 0.777 2.787 1.00 0.00 H new ATOM 0 HG23 ILE A 26 8.528 0.383 1.936 1.00 0.00 H new ATOM 0 HD11 ILE A 26 7.680 0.527 -1.607 1.00 0.00 H new ATOM 0 HD12 ILE A 26 8.082 -0.262 -0.063 1.00 0.00 H new ATOM 0 HD13 ILE A 26 7.192 1.280 -0.070 1.00 0.00 H new ATOM 357 N PHE A 27 10.923 4.388 0.592 1.00 0.00 N ATOM 358 CA PHE A 27 11.520 5.536 -0.086 1.00 0.00 C ATOM 359 C PHE A 27 11.464 5.382 -1.601 1.00 0.00 C ATOM 360 O PHE A 27 11.089 6.305 -2.317 1.00 0.00 O ATOM 361 CB PHE A 27 12.978 5.705 0.342 1.00 0.00 C ATOM 362 CG PHE A 27 13.167 6.076 1.791 1.00 0.00 C ATOM 363 CD1 PHE A 27 12.767 5.223 2.808 1.00 0.00 C ATOM 364 CD2 PHE A 27 13.761 7.282 2.131 1.00 0.00 C ATOM 365 CE1 PHE A 27 12.950 5.566 4.134 1.00 0.00 C ATOM 366 CE2 PHE A 27 13.948 7.630 3.456 1.00 0.00 C ATOM 367 CZ PHE A 27 13.542 6.772 4.457 1.00 0.00 C ATOM 0 H PHE A 27 11.598 3.700 0.926 1.00 0.00 H new ATOM 0 HA PHE A 27 10.944 6.417 0.198 1.00 0.00 H new ATOM 0 HB2 PHE A 27 13.511 4.774 0.146 1.00 0.00 H new ATOM 0 HB3 PHE A 27 13.439 6.473 -0.279 1.00 0.00 H new ATOM 0 HD1 PHE A 27 12.306 4.278 2.561 1.00 0.00 H new ATOM 0 HD2 PHE A 27 14.081 7.957 1.352 1.00 0.00 H new ATOM 0 HE1 PHE A 27 12.631 4.893 4.916 1.00 0.00 H new ATOM 0 HE2 PHE A 27 14.411 8.573 3.707 1.00 0.00 H new ATOM 0 HZ PHE A 27 13.687 7.043 5.492 1.00 0.00 H new ATOM 377 N PHE A 28 11.871 4.210 -2.077 1.00 0.00 N ATOM 378 CA PHE A 28 11.902 3.919 -3.509 1.00 0.00 C ATOM 379 C PHE A 28 10.502 3.913 -4.112 1.00 0.00 C ATOM 380 O PHE A 28 10.329 4.146 -5.307 1.00 0.00 O ATOM 381 CB PHE A 28 12.586 2.571 -3.770 1.00 0.00 C ATOM 382 CG PHE A 28 14.071 2.570 -3.511 1.00 0.00 C ATOM 383 CD1 PHE A 28 14.578 2.884 -2.260 1.00 0.00 C ATOM 384 CD2 PHE A 28 14.958 2.253 -4.528 1.00 0.00 C ATOM 385 CE1 PHE A 28 15.940 2.884 -2.027 1.00 0.00 C ATOM 386 CE2 PHE A 28 16.321 2.249 -4.301 1.00 0.00 C ATOM 387 CZ PHE A 28 16.813 2.566 -3.049 1.00 0.00 C ATOM 0 H PHE A 28 12.187 3.439 -1.488 1.00 0.00 H new ATOM 0 HA PHE A 28 12.475 4.712 -3.989 1.00 0.00 H new ATOM 0 HB2 PHE A 28 12.119 1.812 -3.143 1.00 0.00 H new ATOM 0 HB3 PHE A 28 12.409 2.281 -4.806 1.00 0.00 H new ATOM 0 HD1 PHE A 28 13.900 3.132 -1.457 1.00 0.00 H new ATOM 0 HD2 PHE A 28 14.579 2.006 -5.509 1.00 0.00 H new ATOM 0 HE1 PHE A 28 16.321 3.132 -1.047 1.00 0.00 H new ATOM 0 HE2 PHE A 28 17.001 1.998 -5.101 1.00 0.00 H new ATOM 0 HZ PHE A 28 17.878 2.565 -2.870 1.00 0.00 H new ATOM 397 N TYR A 29 9.509 3.642 -3.282 1.00 0.00 N ATOM 398 CA TYR A 29 8.125 3.606 -3.735 1.00 0.00 C ATOM 399 C TYR A 29 7.203 4.199 -2.682 1.00 0.00 C ATOM 400 O TYR A 29 7.250 3.802 -1.520 1.00 0.00 O ATOM 401 CB TYR A 29 7.674 2.172 -4.046 1.00 0.00 C ATOM 402 CG TYR A 29 8.419 1.505 -5.182 1.00 0.00 C ATOM 403 CD1 TYR A 29 9.593 0.798 -4.954 1.00 0.00 C ATOM 404 CD2 TYR A 29 7.935 1.569 -6.482 1.00 0.00 C ATOM 405 CE1 TYR A 29 10.267 0.179 -5.989 1.00 0.00 C ATOM 406 CE2 TYR A 29 8.601 0.951 -7.522 1.00 0.00 C ATOM 407 CZ TYR A 29 9.766 0.259 -7.271 1.00 0.00 C ATOM 408 OH TYR A 29 10.429 -0.359 -8.304 1.00 0.00 O ATOM 0 H TYR A 29 9.634 3.443 -2.289 1.00 0.00 H new ATOM 0 HA TYR A 29 8.068 4.198 -4.648 1.00 0.00 H new ATOM 0 HB2 TYR A 29 7.792 1.566 -3.148 1.00 0.00 H new ATOM 0 HB3 TYR A 29 6.611 2.184 -4.285 1.00 0.00 H new ATOM 0 HD1 TYR A 29 9.986 0.731 -3.950 1.00 0.00 H new ATOM 0 HD2 TYR A 29 7.023 2.111 -6.683 1.00 0.00 H new ATOM 0 HE1 TYR A 29 11.180 -0.364 -5.795 1.00 0.00 H new ATOM 0 HE2 TYR A 29 8.211 1.010 -8.527 1.00 0.00 H new ATOM 0 HH TYR A 29 9.944 -0.207 -9.142 1.00 0.00 H new ATOM 418 N PRO A 30 6.345 5.147 -3.082 1.00 0.00 N ATOM 419 CA PRO A 30 5.395 5.795 -2.173 1.00 0.00 C ATOM 420 C PRO A 30 4.358 4.820 -1.633 1.00 0.00 C ATOM 421 O PRO A 30 4.314 3.659 -2.051 1.00 0.00 O ATOM 422 CB PRO A 30 4.730 6.864 -3.043 1.00 0.00 C ATOM 423 CG PRO A 30 4.919 6.393 -4.444 1.00 0.00 C ATOM 424 CD PRO A 30 6.228 5.655 -4.459 1.00 0.00 C ATOM 0 HA PRO A 30 5.890 6.201 -1.291 1.00 0.00 H new ATOM 0 HB2 PRO A 30 3.672 6.968 -2.801 1.00 0.00 H new ATOM 0 HB3 PRO A 30 5.190 7.840 -2.889 1.00 0.00 H new ATOM 0 HG2 PRO A 30 4.100 5.742 -4.751 1.00 0.00 H new ATOM 0 HG3 PRO A 30 4.936 7.232 -5.139 1.00 0.00 H new ATOM 0 HD2 PRO A 30 6.225 4.845 -5.188 1.00 0.00 H new ATOM 0 HD3 PRO A 30 7.058 6.313 -4.717 1.00 0.00 H new ATOM 432 N CYS A 31 3.537 5.296 -0.699 1.00 0.00 N ATOM 433 CA CYS A 31 2.504 4.471 -0.083 1.00 0.00 C ATOM 434 C CYS A 31 1.656 3.754 -1.127 1.00 0.00 C ATOM 435 O CYS A 31 0.852 4.364 -1.833 1.00 0.00 O ATOM 436 CB CYS A 31 1.612 5.317 0.825 1.00 0.00 C ATOM 437 SG CYS A 31 2.449 5.935 2.322 1.00 0.00 S ATOM 0 H CYS A 31 3.569 6.255 -0.352 1.00 0.00 H new ATOM 0 HA CYS A 31 3.008 3.713 0.516 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.234 6.166 0.256 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.748 4.723 1.123 1.00 0.00 H new ATOM 442 N SER A 32 1.859 2.451 -1.206 1.00 0.00 N ATOM 443 CA SER A 32 1.142 1.604 -2.141 1.00 0.00 C ATOM 444 C SER A 32 1.045 0.183 -1.589 1.00 0.00 C ATOM 445 O SER A 32 2.039 -0.381 -1.138 1.00 0.00 O ATOM 446 CB SER A 32 1.853 1.610 -3.497 1.00 0.00 C ATOM 447 OG SER A 32 3.262 1.529 -3.334 1.00 0.00 O ATOM 0 H SER A 32 2.528 1.949 -0.622 1.00 0.00 H new ATOM 0 HA SER A 32 0.132 1.991 -2.277 1.00 0.00 H new ATOM 0 HB2 SER A 32 1.504 0.770 -4.098 1.00 0.00 H new ATOM 0 HB3 SER A 32 1.598 2.519 -4.041 1.00 0.00 H new ATOM 0 HG SER A 32 3.618 2.417 -3.121 1.00 0.00 H new ATOM 453 N CYS A 33 -0.151 -0.385 -1.612 1.00 0.00 N ATOM 454 CA CYS A 33 -0.369 -1.729 -1.113 1.00 0.00 C ATOM 455 C CYS A 33 0.381 -2.720 -1.976 1.00 0.00 C ATOM 456 O CYS A 33 0.243 -2.707 -3.201 1.00 0.00 O ATOM 457 CB CYS A 33 -1.858 -2.084 -1.110 1.00 0.00 C ATOM 458 SG CYS A 33 -2.943 -0.784 -0.435 1.00 0.00 S ATOM 0 H CYS A 33 -0.989 0.070 -1.974 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.002 -1.774 -0.088 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -2.168 -2.304 -2.131 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -2.000 -2.996 -0.530 1.00 0.00 H new ATOM 463 N ARG A 34 1.167 -3.563 -1.321 1.00 0.00 N ATOM 464 CA ARG A 34 1.963 -4.588 -1.978 1.00 0.00 C ATOM 465 C ARG A 34 1.863 -5.859 -1.153 1.00 0.00 C ATOM 466 O ARG A 34 1.456 -5.797 0.007 1.00 0.00 O ATOM 467 CB ARG A 34 3.435 -4.154 -2.097 1.00 0.00 C ATOM 468 CG ARG A 34 3.616 -2.779 -2.711 1.00 0.00 C ATOM 469 CD ARG A 34 5.076 -2.440 -2.944 1.00 0.00 C ATOM 470 NE ARG A 34 5.214 -1.133 -3.585 1.00 0.00 N ATOM 471 CZ ARG A 34 5.002 -0.909 -4.882 1.00 0.00 C ATOM 472 NH1 ARG A 34 4.813 -1.928 -5.716 1.00 0.00 N ATOM 473 NH2 ARG A 34 4.995 0.333 -5.349 1.00 0.00 N ATOM 0 H ARG A 34 1.270 -3.553 -0.306 1.00 0.00 H new ATOM 0 HA ARG A 34 1.586 -4.753 -2.987 1.00 0.00 H new ATOM 0 HB2 ARG A 34 3.889 -4.162 -1.106 1.00 0.00 H new ATOM 0 HB3 ARG A 34 3.973 -4.885 -2.700 1.00 0.00 H new ATOM 0 HG2 ARG A 34 3.079 -2.733 -3.658 1.00 0.00 H new ATOM 0 HG3 ARG A 34 3.171 -2.030 -2.056 1.00 0.00 H new ATOM 0 HD2 ARG A 34 5.610 -2.441 -1.994 1.00 0.00 H new ATOM 0 HD3 ARG A 34 5.536 -3.206 -3.569 1.00 0.00 H new ATOM 0 HE ARG A 34 5.490 -0.342 -3.003 1.00 0.00 H new ATOM 0 HH11 ARG A 34 4.830 -2.885 -5.364 1.00 0.00 H new ATOM 0 HH12 ARG A 34 4.651 -1.752 -6.708 1.00 0.00 H new ATOM 0 HH21 ARG A 34 5.152 1.117 -4.716 1.00 0.00 H new ATOM 0 HH22 ARG A 34 4.833 0.504 -6.341 1.00 0.00 H new ATOM 487 N PRO A 35 2.216 -7.026 -1.724 1.00 0.00 N ATOM 488 CA PRO A 35 2.152 -8.300 -1.003 1.00 0.00 C ATOM 489 C PRO A 35 2.814 -8.200 0.368 1.00 0.00 C ATOM 490 O PRO A 35 3.807 -7.492 0.532 1.00 0.00 O ATOM 491 CB PRO A 35 2.926 -9.264 -1.899 1.00 0.00 C ATOM 492 CG PRO A 35 2.836 -8.685 -3.271 1.00 0.00 C ATOM 493 CD PRO A 35 2.695 -7.194 -3.107 1.00 0.00 C ATOM 0 HA PRO A 35 1.126 -8.616 -0.815 1.00 0.00 H new ATOM 0 HB2 PRO A 35 3.964 -9.353 -1.577 1.00 0.00 H new ATOM 0 HB3 PRO A 35 2.495 -10.264 -1.865 1.00 0.00 H new ATOM 0 HG2 PRO A 35 3.726 -8.927 -3.852 1.00 0.00 H new ATOM 0 HG3 PRO A 35 1.982 -9.097 -3.809 1.00 0.00 H new ATOM 0 HD2 PRO A 35 3.646 -6.684 -3.264 1.00 0.00 H new ATOM 0 HD3 PRO A 35 1.989 -6.779 -3.826 1.00 0.00 H new ATOM 501 N LYS A 36 2.261 -8.890 1.350 1.00 0.00 N ATOM 502 CA LYS A 36 2.812 -8.840 2.689 1.00 0.00 C ATOM 503 C LYS A 36 4.057 -9.710 2.758 1.00 0.00 C ATOM 504 O LYS A 36 4.003 -10.909 2.490 1.00 0.00 O ATOM 505 CB LYS A 36 1.775 -9.311 3.709 1.00 0.00 C ATOM 506 CG LYS A 36 2.239 -9.217 5.153 1.00 0.00 C ATOM 507 CD LYS A 36 1.170 -9.721 6.108 1.00 0.00 C ATOM 508 CE LYS A 36 1.633 -9.652 7.553 1.00 0.00 C ATOM 509 NZ LYS A 36 0.598 -10.165 8.492 1.00 0.00 N ATOM 0 H LYS A 36 1.439 -9.485 1.246 1.00 0.00 H new ATOM 0 HA LYS A 36 3.082 -7.811 2.927 1.00 0.00 H new ATOM 0 HB2 LYS A 36 0.869 -8.717 3.590 1.00 0.00 H new ATOM 0 HB3 LYS A 36 1.510 -10.345 3.490 1.00 0.00 H new ATOM 0 HG2 LYS A 36 3.151 -9.800 5.283 1.00 0.00 H new ATOM 0 HG3 LYS A 36 2.485 -8.182 5.392 1.00 0.00 H new ATOM 0 HD2 LYS A 36 0.264 -9.127 5.987 1.00 0.00 H new ATOM 0 HD3 LYS A 36 0.913 -10.750 5.857 1.00 0.00 H new ATOM 0 HE2 LYS A 36 2.548 -10.232 7.669 1.00 0.00 H new ATOM 0 HE3 LYS A 36 1.875 -8.620 7.808 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 0.952 -10.101 9.468 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -0.267 -9.595 8.400 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 0.385 -11.157 8.265 1.00 0.00 H new ATOM 523 N GLY A 37 5.176 -9.083 3.086 1.00 0.00 N ATOM 524 CA GLY A 37 6.435 -9.796 3.147 1.00 0.00 C ATOM 525 C GLY A 37 7.084 -9.857 1.782 1.00 0.00 C ATOM 526 O GLY A 37 7.565 -10.908 1.358 1.00 0.00 O ATOM 0 H GLY A 37 5.235 -8.090 3.312 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.104 -9.302 3.851 1.00 0.00 H new ATOM 0 HA3 GLY A 37 6.268 -10.806 3.521 1.00 0.00 H new ATOM 530 N TRP A 38 7.076 -8.719 1.097 1.00 0.00 N ATOM 531 CA TRP A 38 7.651 -8.608 -0.234 1.00 0.00 C ATOM 532 C TRP A 38 9.170 -8.478 -0.149 1.00 0.00 C ATOM 533 O TRP A 38 9.673 -8.159 0.952 1.00 0.00 O ATOM 534 CB TRP A 38 7.039 -7.400 -0.966 1.00 0.00 C ATOM 535 CG TRP A 38 7.520 -6.067 -0.462 1.00 0.00 C ATOM 536 CD1 TRP A 38 8.575 -5.349 -0.946 1.00 0.00 C ATOM 537 CD2 TRP A 38 6.984 -5.300 0.628 1.00 0.00 C ATOM 538 NE1 TRP A 38 8.727 -4.187 -0.232 1.00 0.00 N ATOM 539 CE2 TRP A 38 7.766 -4.135 0.740 1.00 0.00 C ATOM 540 CE3 TRP A 38 5.921 -5.484 1.517 1.00 0.00 C ATOM 541 CZ2 TRP A 38 7.518 -3.161 1.706 1.00 0.00 C ATOM 542 CZ3 TRP A 38 5.677 -4.517 2.474 1.00 0.00 C ATOM 543 CH2 TRP A 38 6.472 -3.370 2.562 1.00 0.00 C ATOM 544 OXT TRP A 38 9.843 -8.684 -1.181 1.00 0.00 O ATOM 0 H TRP A 38 6.672 -7.851 1.449 1.00 0.00 H new ATOM 0 HA TRP A 38 7.421 -9.512 -0.798 1.00 0.00 H new ATOM 0 HB2 TRP A 38 7.268 -7.479 -2.029 1.00 0.00 H new ATOM 0 HB3 TRP A 38 5.954 -7.442 -0.870 1.00 0.00 H new ATOM 0 HD1 TRP A 38 9.201 -5.652 -1.773 1.00 0.00 H new ATOM 0 HE1 TRP A 38 9.441 -3.477 -0.399 1.00 0.00 H new ATOM 0 HE3 TRP A 38 5.301 -6.366 1.457 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 8.130 -2.274 1.776 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 4.858 -4.650 3.166 1.00 0.00 H new ATOM 0 HH2 TRP A 38 6.255 -2.634 3.322 1.00 0.00 H new TER 555 TRP A 38