USER MOD reduce.3.24.130724 H: found=0, std=0, add=263, rem=0, adj=10 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+ 156:sc= 1.31 (180deg=1.11) USER MOD Single : A 1 LYS NZ :NH3+ 139:sc= 1.17 (180deg=-0.97) 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 -37:sc= 1.25 USER MOD Single : A 24 SER OG : rot -26:sc= 0.561 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot -75:sc= 2.47 USER MOD Single : A 36 LYS NZ :NH3+ -119:sc= -0.604 (180deg=-4.02!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -13.648 0.410 0.213 1.00 0.00 N ATOM 2 CA LYS A 1 -13.214 -0.661 -0.719 1.00 0.00 C ATOM 3 C LYS A 1 -11.787 -1.071 -0.367 1.00 0.00 C ATOM 4 O LYS A 1 -11.184 -0.472 0.518 1.00 0.00 O ATOM 5 CB LYS A 1 -13.307 -0.096 -2.152 1.00 0.00 C ATOM 6 CG LYS A 1 -12.863 -1.054 -3.251 1.00 0.00 C ATOM 7 CD LYS A 1 -12.876 -0.398 -4.626 1.00 0.00 C ATOM 8 CE LYS A 1 -12.020 0.864 -4.667 1.00 0.00 C ATOM 9 NZ LYS A 1 -10.647 0.642 -4.127 1.00 0.00 N ATOM 0 H1 LYS A 1 -14.404 0.970 -0.230 1.00 0.00 H new ATOM 0 H2 LYS A 1 -14.004 -0.018 1.092 1.00 0.00 H new ATOM 0 H3 LYS A 1 -12.841 1.029 0.431 1.00 0.00 H new ATOM 0 HA LYS A 1 -13.844 -1.547 -0.643 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -14.338 0.200 -2.344 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -12.700 0.807 -2.211 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -11.858 -1.415 -3.032 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -13.519 -1.924 -3.259 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -12.512 -1.107 -5.369 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -13.902 -0.149 -4.899 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -11.949 1.218 -5.696 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -12.510 1.650 -4.092 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -9.955 1.140 -4.722 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -10.593 1.007 -3.155 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -10.434 -0.376 -4.127 1.00 0.00 H new ATOM 25 N CYS A 2 -11.233 -2.073 -1.032 1.00 0.00 N ATOM 26 CA CYS A 2 -9.873 -2.464 -0.735 1.00 0.00 C ATOM 27 C CYS A 2 -8.966 -2.179 -1.921 1.00 0.00 C ATOM 28 O CYS A 2 -9.425 -2.027 -3.060 1.00 0.00 O ATOM 29 CB CYS A 2 -9.758 -3.924 -0.282 1.00 0.00 C ATOM 30 SG CYS A 2 -10.026 -5.177 -1.574 1.00 0.00 S ATOM 0 H CYS A 2 -11.694 -2.616 -1.762 1.00 0.00 H new ATOM 0 HA CYS A 2 -9.544 -1.859 0.110 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -8.766 -4.075 0.144 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -10.478 -4.094 0.518 1.00 0.00 H new ATOM 35 N LEU A 3 -7.687 -2.062 -1.625 1.00 0.00 N ATOM 36 CA LEU A 3 -6.673 -1.760 -2.621 1.00 0.00 C ATOM 37 C LEU A 3 -5.946 -3.029 -3.055 1.00 0.00 C ATOM 38 O LEU A 3 -5.494 -3.804 -2.220 1.00 0.00 O ATOM 39 CB LEU A 3 -5.690 -0.760 -2.029 1.00 0.00 C ATOM 40 CG LEU A 3 -6.306 0.580 -1.628 1.00 0.00 C ATOM 41 CD1 LEU A 3 -5.278 1.464 -0.949 1.00 0.00 C ATOM 42 CD2 LEU A 3 -6.894 1.283 -2.843 1.00 0.00 C ATOM 0 H LEU A 3 -7.317 -2.174 -0.681 1.00 0.00 H new ATOM 0 HA LEU A 3 -7.148 -1.332 -3.504 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -5.222 -1.207 -1.151 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -4.897 -0.577 -2.754 1.00 0.00 H new ATOM 0 HG LEU A 3 -7.110 0.385 -0.918 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -5.739 2.412 -0.673 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -4.905 0.967 -0.053 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -4.449 1.649 -1.632 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -7.328 2.235 -2.538 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -6.107 1.461 -3.576 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -7.668 0.657 -3.286 1.00 0.00 H new ATOM 54 N ALA A 4 -5.836 -3.244 -4.356 1.00 0.00 N ATOM 55 CA ALA A 4 -5.176 -4.439 -4.867 1.00 0.00 C ATOM 56 C ALA A 4 -3.656 -4.318 -4.798 1.00 0.00 C ATOM 57 O ALA A 4 -3.117 -3.439 -4.121 1.00 0.00 O ATOM 58 CB ALA A 4 -5.625 -4.713 -6.294 1.00 0.00 C ATOM 0 H ALA A 4 -6.192 -2.613 -5.074 1.00 0.00 H new ATOM 0 HA ALA A 4 -5.465 -5.278 -4.234 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -5.126 -5.608 -6.667 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.704 -4.864 -6.313 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -5.367 -3.864 -6.926 1.00 0.00 H new ATOM 64 N GLU A 5 -2.971 -5.211 -5.494 1.00 0.00 N ATOM 65 CA GLU A 5 -1.524 -5.216 -5.511 1.00 0.00 C ATOM 66 C GLU A 5 -0.983 -4.037 -6.304 1.00 0.00 C ATOM 67 O GLU A 5 -1.442 -3.747 -7.409 1.00 0.00 O ATOM 68 CB GLU A 5 -1.003 -6.540 -6.068 1.00 0.00 C ATOM 69 CG GLU A 5 -1.635 -6.955 -7.385 1.00 0.00 C ATOM 70 CD GLU A 5 -1.459 -8.433 -7.664 1.00 0.00 C ATOM 71 OE1 GLU A 5 -0.966 -9.151 -6.765 1.00 0.00 O ATOM 72 OE2 GLU A 5 -1.832 -8.877 -8.765 1.00 0.00 O ATOM 0 H GLU A 5 -3.401 -5.945 -6.057 1.00 0.00 H new ATOM 0 HA GLU A 5 -1.169 -5.113 -4.486 1.00 0.00 H new ATOM 0 HB2 GLU A 5 0.076 -6.464 -6.204 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -1.177 -7.324 -5.332 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -2.698 -6.714 -7.368 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -1.191 -6.379 -8.197 1.00 0.00 H new ATOM 79 N ALA A 6 -0.028 -3.352 -5.692 1.00 0.00 N ATOM 80 CA ALA A 6 0.605 -2.169 -6.266 1.00 0.00 C ATOM 81 C ALA A 6 -0.400 -1.038 -6.399 1.00 0.00 C ATOM 82 O ALA A 6 -0.391 -0.294 -7.380 1.00 0.00 O ATOM 83 CB ALA A 6 1.247 -2.491 -7.612 1.00 0.00 C ATOM 0 H ALA A 6 0.335 -3.603 -4.772 1.00 0.00 H new ATOM 0 HA ALA A 6 1.396 -1.844 -5.590 1.00 0.00 H new ATOM 0 HB1 ALA A 6 1.711 -1.592 -8.018 1.00 0.00 H new ATOM 0 HB2 ALA A 6 2.005 -3.263 -7.478 1.00 0.00 H new ATOM 0 HB3 ALA A 6 0.484 -2.849 -8.303 1.00 0.00 H new ATOM 89 N ALA A 7 -1.268 -0.909 -5.405 1.00 0.00 N ATOM 90 CA ALA A 7 -2.283 0.142 -5.435 1.00 0.00 C ATOM 91 C ALA A 7 -1.952 1.263 -4.462 1.00 0.00 C ATOM 92 O ALA A 7 -1.726 1.011 -3.285 1.00 0.00 O ATOM 93 CB ALA A 7 -3.656 -0.434 -5.128 1.00 0.00 C ATOM 0 H ALA A 7 -1.293 -1.507 -4.579 1.00 0.00 H new ATOM 0 HA ALA A 7 -2.294 0.563 -6.440 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -4.399 0.363 -5.155 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -3.908 -1.190 -5.872 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -3.647 -0.888 -4.137 1.00 0.00 H new ATOM 99 N ASP A 8 -1.932 2.496 -4.965 1.00 0.00 N ATOM 100 CA ASP A 8 -1.631 3.677 -4.147 1.00 0.00 C ATOM 101 C ASP A 8 -2.506 3.715 -2.898 1.00 0.00 C ATOM 102 O ASP A 8 -3.709 3.446 -2.969 1.00 0.00 O ATOM 103 CB ASP A 8 -1.851 4.952 -4.967 1.00 0.00 C ATOM 104 CG ASP A 8 -1.571 6.213 -4.173 1.00 0.00 C ATOM 105 OD1 ASP A 8 -0.393 6.452 -3.834 1.00 0.00 O ATOM 106 OD2 ASP A 8 -2.529 6.961 -3.886 1.00 0.00 O ATOM 0 H ASP A 8 -2.122 2.707 -5.945 1.00 0.00 H new ATOM 0 HA ASP A 8 -0.588 3.617 -3.837 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -1.206 4.930 -5.846 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -2.880 4.975 -5.327 1.00 0.00 H new ATOM 111 N CYS A 9 -1.911 4.041 -1.758 1.00 0.00 N ATOM 112 CA CYS A 9 -2.668 4.098 -0.516 1.00 0.00 C ATOM 113 C CYS A 9 -2.446 5.395 0.230 1.00 0.00 C ATOM 114 O CYS A 9 -1.342 5.941 0.273 1.00 0.00 O ATOM 115 CB CYS A 9 -2.351 2.918 0.398 1.00 0.00 C ATOM 116 SG CYS A 9 -0.608 2.388 0.391 1.00 0.00 S ATOM 0 H CYS A 9 -0.920 4.267 -1.668 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.718 4.044 -0.803 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.631 3.182 1.418 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.974 2.073 0.105 1.00 0.00 H new ATOM 121 N SER A 10 -3.520 5.867 0.827 1.00 0.00 N ATOM 122 CA SER A 10 -3.499 7.093 1.598 1.00 0.00 C ATOM 123 C SER A 10 -2.925 6.835 2.990 1.00 0.00 C ATOM 124 O SER A 10 -3.323 5.894 3.672 1.00 0.00 O ATOM 125 CB SER A 10 -4.909 7.662 1.683 1.00 0.00 C ATOM 126 OG SER A 10 -5.503 7.722 0.397 1.00 0.00 O ATOM 0 H SER A 10 -4.432 5.412 0.792 1.00 0.00 H new ATOM 0 HA SER A 10 -2.857 7.822 1.104 1.00 0.00 H new ATOM 0 HB2 SER A 10 -5.518 7.042 2.342 1.00 0.00 H new ATOM 0 HB3 SER A 10 -4.878 8.659 2.122 1.00 0.00 H new ATOM 0 HG SER A 10 -6.409 8.088 0.472 1.00 0.00 H new ATOM 132 N PRO A 11 -1.959 7.663 3.409 1.00 0.00 N ATOM 133 CA PRO A 11 -1.284 7.528 4.712 1.00 0.00 C ATOM 134 C PRO A 11 -2.175 7.855 5.910 1.00 0.00 C ATOM 135 O PRO A 11 -2.140 7.160 6.923 1.00 0.00 O ATOM 136 CB PRO A 11 -0.149 8.548 4.615 1.00 0.00 C ATOM 137 CG PRO A 11 -0.653 9.563 3.654 1.00 0.00 C ATOM 138 CD PRO A 11 -1.417 8.787 2.628 1.00 0.00 C ATOM 0 HA PRO A 11 -0.968 6.499 4.885 1.00 0.00 H new ATOM 0 HB2 PRO A 11 0.071 8.993 5.586 1.00 0.00 H new ATOM 0 HB3 PRO A 11 0.772 8.086 4.260 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -1.291 10.293 4.151 1.00 0.00 H new ATOM 0 HG3 PRO A 11 0.168 10.116 3.198 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -2.208 9.384 2.175 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -0.773 8.444 1.818 1.00 0.00 H new ATOM 146 N TRP A 12 -2.944 8.933 5.808 1.00 0.00 N ATOM 147 CA TRP A 12 -3.803 9.355 6.907 1.00 0.00 C ATOM 148 C TRP A 12 -5.078 8.530 6.975 1.00 0.00 C ATOM 149 O TRP A 12 -5.481 8.096 8.051 1.00 0.00 O ATOM 150 CB TRP A 12 -4.154 10.841 6.783 1.00 0.00 C ATOM 151 CG TRP A 12 -2.965 11.747 6.877 1.00 0.00 C ATOM 152 CD1 TRP A 12 -2.324 12.139 8.017 1.00 0.00 C ATOM 153 CD2 TRP A 12 -2.290 12.395 5.794 1.00 0.00 C ATOM 154 NE1 TRP A 12 -1.280 12.976 7.707 1.00 0.00 N ATOM 155 CE2 TRP A 12 -1.240 13.152 6.349 1.00 0.00 C ATOM 156 CE3 TRP A 12 -2.466 12.406 4.407 1.00 0.00 C ATOM 157 CZ2 TRP A 12 -0.373 13.910 5.567 1.00 0.00 C ATOM 158 CZ3 TRP A 12 -1.604 13.159 3.632 1.00 0.00 C ATOM 159 CH2 TRP A 12 -0.569 13.902 4.213 1.00 0.00 C ATOM 0 H TRP A 12 -2.990 9.527 4.980 1.00 0.00 H new ATOM 0 HA TRP A 12 -3.245 9.194 7.829 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -4.654 11.009 5.829 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -4.864 11.105 7.567 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -2.598 11.835 9.017 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -0.639 13.398 8.379 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -3.261 11.836 3.949 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 0.426 14.484 6.013 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -1.731 13.175 2.560 1.00 0.00 H new ATOM 0 HH2 TRP A 12 0.088 14.480 3.580 1.00 0.00 H new ATOM 170 N SER A 13 -5.712 8.321 5.828 1.00 0.00 N ATOM 171 CA SER A 13 -6.950 7.550 5.782 1.00 0.00 C ATOM 172 C SER A 13 -7.421 7.354 4.347 1.00 0.00 C ATOM 173 O SER A 13 -7.274 8.244 3.508 1.00 0.00 O ATOM 174 CB SER A 13 -8.047 8.249 6.596 1.00 0.00 C ATOM 175 OG SER A 13 -9.167 7.401 6.791 1.00 0.00 O ATOM 0 H SER A 13 -5.394 8.671 4.924 1.00 0.00 H new ATOM 0 HA SER A 13 -6.749 6.571 6.217 1.00 0.00 H new ATOM 0 HB2 SER A 13 -7.646 8.553 7.563 1.00 0.00 H new ATOM 0 HB3 SER A 13 -8.361 9.157 6.081 1.00 0.00 H new ATOM 0 HG SER A 13 -9.848 7.873 7.314 1.00 0.00 H new ATOM 181 N GLY A 14 -7.990 6.185 4.082 1.00 0.00 N ATOM 182 CA GLY A 14 -8.494 5.863 2.764 1.00 0.00 C ATOM 183 C GLY A 14 -8.924 4.414 2.691 1.00 0.00 C ATOM 184 O GLY A 14 -9.269 3.821 3.714 1.00 0.00 O ATOM 0 H GLY A 14 -8.112 5.443 4.771 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -9.338 6.510 2.525 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -7.723 6.056 2.018 1.00 0.00 H new ATOM 188 N ASP A 15 -8.881 3.836 1.498 1.00 0.00 N ATOM 189 CA ASP A 15 -9.251 2.436 1.320 1.00 0.00 C ATOM 190 C ASP A 15 -8.213 1.531 1.958 1.00 0.00 C ATOM 191 O ASP A 15 -7.017 1.827 1.946 1.00 0.00 O ATOM 192 CB ASP A 15 -9.377 2.067 -0.158 1.00 0.00 C ATOM 193 CG ASP A 15 -10.793 2.155 -0.703 1.00 0.00 C ATOM 194 OD1 ASP A 15 -11.748 2.325 0.087 1.00 0.00 O ATOM 195 OD2 ASP A 15 -10.961 1.985 -1.931 1.00 0.00 O ATOM 0 H ASP A 15 -8.595 4.311 0.642 1.00 0.00 H new ATOM 0 HA ASP A 15 -10.219 2.298 1.801 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -8.733 2.725 -0.742 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -9.007 1.052 -0.300 1.00 0.00 H new ATOM 200 N SER A 16 -8.674 0.423 2.490 1.00 0.00 N ATOM 201 CA SER A 16 -7.792 -0.549 3.113 1.00 0.00 C ATOM 202 C SER A 16 -7.261 -1.496 2.049 1.00 0.00 C ATOM 203 O SER A 16 -7.954 -1.791 1.090 1.00 0.00 O ATOM 204 CB SER A 16 -8.544 -1.330 4.186 1.00 0.00 C ATOM 205 OG SER A 16 -9.341 -0.462 4.974 1.00 0.00 O ATOM 0 H SER A 16 -9.661 0.167 2.506 1.00 0.00 H new ATOM 0 HA SER A 16 -6.958 -0.031 3.586 1.00 0.00 H new ATOM 0 HB2 SER A 16 -9.175 -2.085 3.718 1.00 0.00 H new ATOM 0 HB3 SER A 16 -7.834 -1.858 4.823 1.00 0.00 H new ATOM 0 HG SER A 16 -9.816 -0.982 5.655 1.00 0.00 H new ATOM 211 N CYS A 17 -6.041 -1.963 2.202 1.00 0.00 N ATOM 212 CA CYS A 17 -5.459 -2.872 1.221 1.00 0.00 C ATOM 213 C CYS A 17 -6.147 -4.237 1.270 1.00 0.00 C ATOM 214 O CYS A 17 -6.432 -4.755 2.350 1.00 0.00 O ATOM 215 CB CYS A 17 -3.967 -3.054 1.484 1.00 0.00 C ATOM 216 SG CYS A 17 -3.043 -1.496 1.658 1.00 0.00 S ATOM 0 H CYS A 17 -5.432 -1.735 2.987 1.00 0.00 H new ATOM 0 HA CYS A 17 -5.604 -2.434 0.233 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.839 -3.642 2.393 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.533 -3.631 0.667 1.00 0.00 H new ATOM 221 N CYS A 18 -6.386 -4.817 0.101 1.00 0.00 N ATOM 222 CA CYS A 18 -7.003 -6.132 0.001 1.00 0.00 C ATOM 223 C CYS A 18 -6.090 -7.156 0.638 1.00 0.00 C ATOM 224 O CYS A 18 -4.867 -7.007 0.625 1.00 0.00 O ATOM 225 CB CYS A 18 -7.251 -6.528 -1.462 1.00 0.00 C ATOM 226 SG CYS A 18 -8.205 -5.328 -2.464 1.00 0.00 S ATOM 0 H CYS A 18 -6.159 -4.392 -0.798 1.00 0.00 H new ATOM 0 HA CYS A 18 -7.964 -6.097 0.515 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.286 -6.688 -1.943 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -7.777 -7.483 -1.476 1.00 0.00 H new ATOM 231 N LYS A 19 -6.675 -8.190 1.192 1.00 0.00 N ATOM 232 CA LYS A 19 -5.902 -9.228 1.826 1.00 0.00 C ATOM 233 C LYS A 19 -5.318 -10.166 0.774 1.00 0.00 C ATOM 234 O LYS A 19 -5.959 -10.450 -0.236 1.00 0.00 O ATOM 235 CB LYS A 19 -6.771 -10.001 2.818 1.00 0.00 C ATOM 236 CG LYS A 19 -8.008 -10.633 2.198 1.00 0.00 C ATOM 237 CD LYS A 19 -8.790 -11.444 3.218 1.00 0.00 C ATOM 238 CE LYS A 19 -10.012 -12.096 2.592 1.00 0.00 C ATOM 239 NZ LYS A 19 -10.771 -12.917 3.575 1.00 0.00 N ATOM 0 H LYS A 19 -7.684 -8.334 1.216 1.00 0.00 H new ATOM 0 HA LYS A 19 -5.078 -8.771 2.374 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -6.169 -10.784 3.279 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -7.082 -9.326 3.615 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -8.647 -9.853 1.784 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -7.713 -11.276 1.369 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -8.145 -12.212 3.645 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -9.101 -10.797 4.038 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -10.665 -11.325 2.183 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -9.700 -12.725 1.758 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -11.596 -13.344 3.107 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -10.157 -13.669 3.947 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -11.091 -12.313 4.358 1.00 0.00 H new ATOM 253 N PRO A 20 -4.084 -10.637 0.987 1.00 0.00 N ATOM 254 CA PRO A 20 -3.291 -10.331 2.162 1.00 0.00 C ATOM 255 C PRO A 20 -2.187 -9.291 1.912 1.00 0.00 C ATOM 256 O PRO A 20 -1.083 -9.423 2.440 1.00 0.00 O ATOM 257 CB PRO A 20 -2.667 -11.695 2.443 1.00 0.00 C ATOM 258 CG PRO A 20 -2.478 -12.321 1.086 1.00 0.00 C ATOM 259 CD PRO A 20 -3.350 -11.552 0.111 1.00 0.00 C ATOM 0 HA PRO A 20 -3.883 -9.894 2.966 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -1.717 -11.594 2.968 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -3.316 -12.304 3.072 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -1.432 -12.276 0.784 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -2.759 -13.374 1.106 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -2.755 -11.015 -0.628 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -4.021 -12.212 -0.439 1.00 0.00 H new ATOM 267 N TYR A 21 -2.471 -8.260 1.120 1.00 0.00 N ATOM 268 CA TYR A 21 -1.467 -7.230 0.833 1.00 0.00 C ATOM 269 C TYR A 21 -1.321 -6.259 2.004 1.00 0.00 C ATOM 270 O TYR A 21 -1.930 -6.444 3.062 1.00 0.00 O ATOM 271 CB TYR A 21 -1.807 -6.476 -0.463 1.00 0.00 C ATOM 272 CG TYR A 21 -2.038 -7.401 -1.640 1.00 0.00 C ATOM 273 CD1 TYR A 21 -0.975 -7.856 -2.406 1.00 0.00 C ATOM 274 CD2 TYR A 21 -3.318 -7.822 -1.981 1.00 0.00 C ATOM 275 CE1 TYR A 21 -1.176 -8.708 -3.474 1.00 0.00 C ATOM 276 CE2 TYR A 21 -3.529 -8.670 -3.050 1.00 0.00 C ATOM 277 CZ TYR A 21 -2.454 -9.112 -3.793 1.00 0.00 C ATOM 278 OH TYR A 21 -2.659 -9.963 -4.853 1.00 0.00 O ATOM 0 H TYR A 21 -3.374 -8.113 0.669 1.00 0.00 H new ATOM 0 HA TYR A 21 -0.509 -7.731 0.692 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -2.699 -5.871 -0.302 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -0.995 -5.789 -0.701 1.00 0.00 H new ATOM 0 HD1 TYR A 21 0.028 -7.538 -2.163 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -4.162 -7.480 -1.400 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -0.336 -9.056 -4.056 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -4.530 -8.986 -3.303 1.00 0.00 H new ATOM 0 HH TYR A 21 -2.035 -9.741 -5.576 1.00 0.00 H new ATOM 288 N LEU A 22 -0.491 -5.241 1.822 1.00 0.00 N ATOM 289 CA LEU A 22 -0.239 -4.254 2.863 1.00 0.00 C ATOM 290 C LEU A 22 0.311 -2.969 2.252 1.00 0.00 C ATOM 291 O LEU A 22 1.127 -3.013 1.331 1.00 0.00 O ATOM 292 CB LEU A 22 0.756 -4.817 3.886 1.00 0.00 C ATOM 293 CG LEU A 22 1.089 -3.892 5.058 1.00 0.00 C ATOM 294 CD1 LEU A 22 -0.146 -3.638 5.910 1.00 0.00 C ATOM 295 CD2 LEU A 22 2.206 -4.488 5.901 1.00 0.00 C ATOM 0 H LEU A 22 0.023 -5.077 0.956 1.00 0.00 H new ATOM 0 HA LEU A 22 -1.178 -4.027 3.367 1.00 0.00 H new ATOM 0 HB2 LEU A 22 0.353 -5.748 4.284 1.00 0.00 H new ATOM 0 HB3 LEU A 22 1.682 -5.066 3.367 1.00 0.00 H new ATOM 0 HG LEU A 22 1.429 -2.937 4.657 1.00 0.00 H new ATOM 0 HD11 LEU A 22 0.113 -2.978 6.738 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -0.919 -3.170 5.300 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -0.518 -4.584 6.303 1.00 0.00 H new ATOM 0 HD21 LEU A 22 2.432 -3.819 6.731 1.00 0.00 H new ATOM 0 HD22 LEU A 22 1.891 -5.456 6.291 1.00 0.00 H new ATOM 0 HD23 LEU A 22 3.097 -4.617 5.286 1.00 0.00 H new ATOM 307 N CYS A 23 -0.150 -1.834 2.759 1.00 0.00 N ATOM 308 CA CYS A 23 0.285 -0.535 2.264 1.00 0.00 C ATOM 309 C CYS A 23 1.733 -0.270 2.641 1.00 0.00 C ATOM 310 O CYS A 23 2.059 -0.094 3.815 1.00 0.00 O ATOM 311 CB CYS A 23 -0.609 0.573 2.830 1.00 0.00 C ATOM 312 SG CYS A 23 -0.114 2.262 2.355 1.00 0.00 S ATOM 0 H CYS A 23 -0.830 -1.787 3.518 1.00 0.00 H new ATOM 0 HA CYS A 23 0.205 -0.542 1.177 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.633 0.401 2.498 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.610 0.501 3.918 1.00 0.00 H new ATOM 317 N SER A 24 2.599 -0.230 1.644 1.00 0.00 N ATOM 318 CA SER A 24 4.002 0.035 1.884 1.00 0.00 C ATOM 319 C SER A 24 4.299 1.498 1.587 1.00 0.00 C ATOM 320 O SER A 24 4.281 1.927 0.435 1.00 0.00 O ATOM 321 CB SER A 24 4.876 -0.901 1.046 1.00 0.00 C ATOM 322 OG SER A 24 4.564 -0.822 -0.332 1.00 0.00 O ATOM 0 H SER A 24 2.355 -0.377 0.665 1.00 0.00 H new ATOM 0 HA SER A 24 4.236 -0.157 2.931 1.00 0.00 H new ATOM 0 HB2 SER A 24 5.926 -0.648 1.196 1.00 0.00 H new ATOM 0 HB3 SER A 24 4.743 -1.927 1.390 1.00 0.00 H new ATOM 0 HG SER A 24 3.632 -0.541 -0.441 1.00 0.00 H new ATOM 328 N CYS A 25 4.542 2.260 2.638 1.00 0.00 N ATOM 329 CA CYS A 25 4.816 3.686 2.516 1.00 0.00 C ATOM 330 C CYS A 25 6.309 3.950 2.698 1.00 0.00 C ATOM 331 O CYS A 25 6.719 4.688 3.594 1.00 0.00 O ATOM 332 CB CYS A 25 3.997 4.453 3.564 1.00 0.00 C ATOM 333 SG CYS A 25 3.499 6.145 3.089 1.00 0.00 S ATOM 0 H CYS A 25 4.556 1.913 3.597 1.00 0.00 H new ATOM 0 HA CYS A 25 4.528 4.030 1.522 1.00 0.00 H new ATOM 0 HB2 CYS A 25 3.099 3.878 3.789 1.00 0.00 H new ATOM 0 HB3 CYS A 25 4.579 4.509 4.484 1.00 0.00 H new ATOM 338 N ILE A 26 7.124 3.328 1.852 1.00 0.00 N ATOM 339 CA ILE A 26 8.570 3.494 1.931 1.00 0.00 C ATOM 340 C ILE A 26 9.043 4.644 1.043 1.00 0.00 C ATOM 341 O ILE A 26 8.236 5.370 0.468 1.00 0.00 O ATOM 342 CB ILE A 26 9.350 2.198 1.581 1.00 0.00 C ATOM 343 CG1 ILE A 26 9.018 1.689 0.168 1.00 0.00 C ATOM 344 CG2 ILE A 26 9.071 1.117 2.620 1.00 0.00 C ATOM 345 CD1 ILE A 26 7.706 0.936 0.060 1.00 0.00 C ATOM 0 H ILE A 26 6.809 2.707 1.107 1.00 0.00 H new ATOM 0 HA ILE A 26 8.788 3.731 2.972 1.00 0.00 H new ATOM 0 HB ILE A 26 10.413 2.440 1.595 1.00 0.00 H new ATOM 0 HG12 ILE A 26 8.991 2.540 -0.513 1.00 0.00 H new ATOM 0 HG13 ILE A 26 9.825 1.037 -0.168 1.00 0.00 H new ATOM 0 HG21 ILE A 26 9.624 0.214 2.363 1.00 0.00 H new ATOM 0 HG22 ILE A 26 9.386 1.467 3.603 1.00 0.00 H new ATOM 0 HG23 ILE A 26 8.004 0.896 2.638 1.00 0.00 H new ATOM 0 HD11 ILE A 26 7.554 0.615 -0.971 1.00 0.00 H new ATOM 0 HD12 ILE A 26 7.733 0.063 0.712 1.00 0.00 H new ATOM 0 HD13 ILE A 26 6.886 1.588 0.361 1.00 0.00 H new ATOM 357 N PHE A 27 10.356 4.822 0.967 1.00 0.00 N ATOM 358 CA PHE A 27 10.945 5.905 0.182 1.00 0.00 C ATOM 359 C PHE A 27 11.156 5.523 -1.281 1.00 0.00 C ATOM 360 O PHE A 27 10.688 6.209 -2.184 1.00 0.00 O ATOM 361 CB PHE A 27 12.292 6.313 0.778 1.00 0.00 C ATOM 362 CG PHE A 27 12.206 6.995 2.119 1.00 0.00 C ATOM 363 CD1 PHE A 27 11.633 6.360 3.211 1.00 0.00 C ATOM 364 CD2 PHE A 27 12.712 8.275 2.286 1.00 0.00 C ATOM 365 CE1 PHE A 27 11.564 6.987 4.439 1.00 0.00 C ATOM 366 CE2 PHE A 27 12.645 8.908 3.513 1.00 0.00 C ATOM 367 CZ PHE A 27 12.071 8.262 4.591 1.00 0.00 C ATOM 0 H PHE A 27 11.037 4.229 1.441 1.00 0.00 H new ATOM 0 HA PHE A 27 10.239 6.735 0.218 1.00 0.00 H new ATOM 0 HB2 PHE A 27 12.915 5.424 0.877 1.00 0.00 H new ATOM 0 HB3 PHE A 27 12.797 6.979 0.078 1.00 0.00 H new ATOM 0 HD1 PHE A 27 11.236 5.362 3.099 1.00 0.00 H new ATOM 0 HD2 PHE A 27 13.164 8.784 1.447 1.00 0.00 H new ATOM 0 HE1 PHE A 27 11.114 6.481 5.280 1.00 0.00 H new ATOM 0 HE2 PHE A 27 13.041 9.906 3.629 1.00 0.00 H new ATOM 0 HZ PHE A 27 12.019 8.754 5.551 1.00 0.00 H new ATOM 377 N PHE A 28 11.902 4.442 -1.501 1.00 0.00 N ATOM 378 CA PHE A 28 12.222 3.980 -2.851 1.00 0.00 C ATOM 379 C PHE A 28 10.970 3.609 -3.634 1.00 0.00 C ATOM 380 O PHE A 28 10.910 3.782 -4.850 1.00 0.00 O ATOM 381 CB PHE A 28 13.178 2.784 -2.802 1.00 0.00 C ATOM 382 CG PHE A 28 14.594 3.144 -2.436 1.00 0.00 C ATOM 383 CD1 PHE A 28 14.878 3.827 -1.263 1.00 0.00 C ATOM 384 CD2 PHE A 28 15.643 2.799 -3.273 1.00 0.00 C ATOM 385 CE1 PHE A 28 16.179 4.157 -0.933 1.00 0.00 C ATOM 386 CE2 PHE A 28 16.946 3.126 -2.949 1.00 0.00 C ATOM 387 CZ PHE A 28 17.214 3.806 -1.778 1.00 0.00 C ATOM 0 H PHE A 28 12.298 3.867 -0.758 1.00 0.00 H new ATOM 0 HA PHE A 28 12.709 4.808 -3.366 1.00 0.00 H new ATOM 0 HB2 PHE A 28 12.800 2.060 -2.080 1.00 0.00 H new ATOM 0 HB3 PHE A 28 13.179 2.293 -3.775 1.00 0.00 H new ATOM 0 HD1 PHE A 28 14.073 4.105 -0.599 1.00 0.00 H new ATOM 0 HD2 PHE A 28 15.440 2.267 -4.191 1.00 0.00 H new ATOM 0 HE1 PHE A 28 16.386 4.688 -0.016 1.00 0.00 H new ATOM 0 HE2 PHE A 28 17.753 2.850 -3.611 1.00 0.00 H new ATOM 0 HZ PHE A 28 18.231 4.063 -1.523 1.00 0.00 H new ATOM 397 N TYR A 29 9.972 3.105 -2.933 1.00 0.00 N ATOM 398 CA TYR A 29 8.722 2.722 -3.571 1.00 0.00 C ATOM 399 C TYR A 29 7.591 3.595 -3.053 1.00 0.00 C ATOM 400 O TYR A 29 7.423 3.737 -1.844 1.00 0.00 O ATOM 401 CB TYR A 29 8.387 1.245 -3.317 1.00 0.00 C ATOM 402 CG TYR A 29 9.356 0.253 -3.929 1.00 0.00 C ATOM 403 CD1 TYR A 29 10.681 0.188 -3.515 1.00 0.00 C ATOM 404 CD2 TYR A 29 8.937 -0.626 -4.920 1.00 0.00 C ATOM 405 CE1 TYR A 29 11.560 -0.723 -4.070 1.00 0.00 C ATOM 406 CE2 TYR A 29 9.810 -1.539 -5.480 1.00 0.00 C ATOM 407 CZ TYR A 29 11.119 -1.583 -5.051 1.00 0.00 C ATOM 408 OH TYR A 29 11.989 -2.493 -5.605 1.00 0.00 O ATOM 0 H TYR A 29 10.000 2.951 -1.925 1.00 0.00 H new ATOM 0 HA TYR A 29 8.839 2.863 -4.645 1.00 0.00 H new ATOM 0 HB2 TYR A 29 8.350 1.077 -2.241 1.00 0.00 H new ATOM 0 HB3 TYR A 29 7.389 1.042 -3.706 1.00 0.00 H new ATOM 0 HD1 TYR A 29 11.030 0.861 -2.746 1.00 0.00 H new ATOM 0 HD2 TYR A 29 7.912 -0.595 -5.258 1.00 0.00 H new ATOM 0 HE1 TYR A 29 12.586 -0.760 -3.736 1.00 0.00 H new ATOM 0 HE2 TYR A 29 9.468 -2.215 -6.250 1.00 0.00 H new ATOM 0 HH TYR A 29 11.519 -3.025 -6.281 1.00 0.00 H new ATOM 418 N PRO A 30 6.798 4.187 -3.961 1.00 0.00 N ATOM 419 CA PRO A 30 5.673 5.046 -3.584 1.00 0.00 C ATOM 420 C PRO A 30 4.692 4.312 -2.677 1.00 0.00 C ATOM 421 O PRO A 30 4.463 3.112 -2.852 1.00 0.00 O ATOM 422 CB PRO A 30 5.010 5.389 -4.922 1.00 0.00 C ATOM 423 CG PRO A 30 6.076 5.179 -5.943 1.00 0.00 C ATOM 424 CD PRO A 30 6.936 4.063 -5.420 1.00 0.00 C ATOM 0 HA PRO A 30 5.994 5.925 -3.026 1.00 0.00 H new ATOM 0 HB2 PRO A 30 4.149 4.748 -5.112 1.00 0.00 H new ATOM 0 HB3 PRO A 30 4.650 6.418 -4.932 1.00 0.00 H new ATOM 0 HG2 PRO A 30 5.645 4.919 -6.910 1.00 0.00 H new ATOM 0 HG3 PRO A 30 6.661 6.087 -6.089 1.00 0.00 H new ATOM 0 HD2 PRO A 30 6.594 3.091 -5.775 1.00 0.00 H new ATOM 0 HD3 PRO A 30 7.973 4.172 -5.737 1.00 0.00 H new ATOM 432 N CYS A 31 4.138 5.031 -1.705 1.00 0.00 N ATOM 433 CA CYS A 31 3.196 4.454 -0.752 1.00 0.00 C ATOM 434 C CYS A 31 2.029 3.784 -1.463 1.00 0.00 C ATOM 435 O CYS A 31 1.095 4.434 -1.931 1.00 0.00 O ATOM 436 CB CYS A 31 2.700 5.530 0.209 1.00 0.00 C ATOM 437 SG CYS A 31 4.048 6.330 1.143 1.00 0.00 S ATOM 0 H CYS A 31 4.328 6.022 -1.556 1.00 0.00 H new ATOM 0 HA CYS A 31 3.716 3.685 -0.181 1.00 0.00 H new ATOM 0 HB2 CYS A 31 2.156 6.288 -0.354 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.994 5.085 0.910 1.00 0.00 H new ATOM 442 N SER A 32 2.106 2.470 -1.551 1.00 0.00 N ATOM 443 CA SER A 32 1.089 1.689 -2.215 1.00 0.00 C ATOM 444 C SER A 32 1.047 0.281 -1.640 1.00 0.00 C ATOM 445 O SER A 32 2.068 -0.239 -1.185 1.00 0.00 O ATOM 446 CB SER A 32 1.378 1.650 -3.717 1.00 0.00 C ATOM 447 OG SER A 32 2.755 1.404 -3.963 1.00 0.00 O ATOM 0 H SER A 32 2.873 1.919 -1.165 1.00 0.00 H new ATOM 0 HA SER A 32 0.115 2.150 -2.053 1.00 0.00 H new ATOM 0 HB2 SER A 32 0.776 0.872 -4.187 1.00 0.00 H new ATOM 0 HB3 SER A 32 1.087 2.597 -4.172 1.00 0.00 H new ATOM 0 HG SER A 32 3.271 2.214 -3.771 1.00 0.00 H new ATOM 453 N CYS A 33 -0.128 -0.332 -1.651 1.00 0.00 N ATOM 454 CA CYS A 33 -0.283 -1.675 -1.134 1.00 0.00 C ATOM 455 C CYS A 33 0.450 -2.648 -2.028 1.00 0.00 C ATOM 456 O CYS A 33 0.262 -2.643 -3.248 1.00 0.00 O ATOM 457 CB CYS A 33 -1.754 -2.082 -1.039 1.00 0.00 C ATOM 458 SG CYS A 33 -2.825 -0.837 -0.249 1.00 0.00 S ATOM 0 H CYS A 33 -0.986 0.084 -2.014 1.00 0.00 H new ATOM 0 HA CYS A 33 0.136 -1.695 -0.128 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -2.129 -2.283 -2.042 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.826 -3.014 -0.479 1.00 0.00 H new ATOM 463 N ARG A 34 1.278 -3.463 -1.401 1.00 0.00 N ATOM 464 CA ARG A 34 2.075 -4.473 -2.072 1.00 0.00 C ATOM 465 C ARG A 34 1.919 -5.764 -1.288 1.00 0.00 C ATOM 466 O ARG A 34 1.454 -5.724 -0.147 1.00 0.00 O ATOM 467 CB ARG A 34 3.557 -4.058 -2.098 1.00 0.00 C ATOM 468 CG ARG A 34 3.801 -2.659 -2.639 1.00 0.00 C ATOM 469 CD ARG A 34 3.768 -2.618 -4.155 1.00 0.00 C ATOM 470 NE ARG A 34 3.735 -1.244 -4.656 1.00 0.00 N ATOM 471 CZ ARG A 34 3.982 -0.897 -5.916 1.00 0.00 C ATOM 472 NH1 ARG A 34 4.381 -1.808 -6.799 1.00 0.00 N ATOM 473 NH2 ARG A 34 3.839 0.368 -6.288 1.00 0.00 N ATOM 0 H ARG A 34 1.418 -3.441 -0.391 1.00 0.00 H new ATOM 0 HA ARG A 34 1.742 -4.597 -3.102 1.00 0.00 H new ATOM 0 HB2 ARG A 34 3.958 -4.120 -1.086 1.00 0.00 H new ATOM 0 HB3 ARG A 34 4.113 -4.773 -2.705 1.00 0.00 H new ATOM 0 HG2 ARG A 34 3.046 -1.981 -2.242 1.00 0.00 H new ATOM 0 HG3 ARG A 34 4.768 -2.299 -2.288 1.00 0.00 H new ATOM 0 HD2 ARG A 34 4.644 -3.130 -4.553 1.00 0.00 H new ATOM 0 HD3 ARG A 34 2.893 -3.158 -4.515 1.00 0.00 H new ATOM 0 HE ARG A 34 3.507 -0.502 -3.994 1.00 0.00 H new ATOM 0 HH11 ARG A 34 4.499 -2.779 -6.511 1.00 0.00 H new ATOM 0 HH12 ARG A 34 4.569 -1.535 -7.764 1.00 0.00 H new ATOM 0 HH21 ARG A 34 3.541 1.069 -5.609 1.00 0.00 H new ATOM 0 HH22 ARG A 34 4.027 0.640 -7.253 1.00 0.00 H new ATOM 487 N PRO A 35 2.293 -6.919 -1.865 1.00 0.00 N ATOM 488 CA PRO A 35 2.191 -8.202 -1.170 1.00 0.00 C ATOM 489 C PRO A 35 2.824 -8.119 0.217 1.00 0.00 C ATOM 490 O PRO A 35 3.828 -7.433 0.403 1.00 0.00 O ATOM 491 CB PRO A 35 2.984 -9.163 -2.057 1.00 0.00 C ATOM 492 CG PRO A 35 2.973 -8.549 -3.416 1.00 0.00 C ATOM 493 CD PRO A 35 2.845 -7.060 -3.223 1.00 0.00 C ATOM 0 HA PRO A 35 1.158 -8.514 -1.019 1.00 0.00 H new ATOM 0 HB2 PRO A 35 4.003 -9.286 -1.690 1.00 0.00 H new ATOM 0 HB3 PRO A 35 2.528 -10.153 -2.070 1.00 0.00 H new ATOM 0 HG2 PRO A 35 3.888 -8.791 -3.956 1.00 0.00 H new ATOM 0 HG3 PRO A 35 2.142 -8.935 -4.007 1.00 0.00 H new ATOM 0 HD2 PRO A 35 3.810 -6.562 -3.314 1.00 0.00 H new ATOM 0 HD3 PRO A 35 2.186 -6.617 -3.969 1.00 0.00 H new ATOM 501 N LYS A 36 2.241 -8.795 1.194 1.00 0.00 N ATOM 502 CA LYS A 36 2.786 -8.745 2.538 1.00 0.00 C ATOM 503 C LYS A 36 4.008 -9.644 2.615 1.00 0.00 C ATOM 504 O LYS A 36 3.914 -10.853 2.415 1.00 0.00 O ATOM 505 CB LYS A 36 1.736 -9.165 3.570 1.00 0.00 C ATOM 506 CG LYS A 36 2.192 -8.992 5.010 1.00 0.00 C ATOM 507 CD LYS A 36 1.077 -9.282 6.011 1.00 0.00 C ATOM 508 CE LYS A 36 0.034 -8.169 6.058 1.00 0.00 C ATOM 509 NZ LYS A 36 -0.919 -8.225 4.915 1.00 0.00 N ATOM 0 H LYS A 36 1.408 -9.373 1.085 1.00 0.00 H new ATOM 0 HA LYS A 36 3.078 -7.720 2.767 1.00 0.00 H new ATOM 0 HB2 LYS A 36 0.830 -8.580 3.412 1.00 0.00 H new ATOM 0 HB3 LYS A 36 1.474 -10.210 3.404 1.00 0.00 H new ATOM 0 HG2 LYS A 36 3.033 -9.657 5.204 1.00 0.00 H new ATOM 0 HG3 LYS A 36 2.551 -7.973 5.155 1.00 0.00 H new ATOM 0 HD2 LYS A 36 0.591 -10.221 5.747 1.00 0.00 H new ATOM 0 HD3 LYS A 36 1.508 -9.414 7.003 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -0.522 -8.237 6.993 1.00 0.00 H new ATOM 0 HE3 LYS A 36 0.539 -7.203 6.057 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -0.847 -7.349 4.359 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -0.688 -9.039 4.310 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -1.889 -8.327 5.276 1.00 0.00 H new ATOM 523 N GLY A 37 5.155 -9.029 2.862 1.00 0.00 N ATOM 524 CA GLY A 37 6.401 -9.765 2.910 1.00 0.00 C ATOM 525 C GLY A 37 7.068 -9.762 1.551 1.00 0.00 C ATOM 526 O GLY A 37 7.534 -10.795 1.073 1.00 0.00 O ATOM 0 H GLY A 37 5.245 -8.027 3.031 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.066 -9.319 3.650 1.00 0.00 H new ATOM 0 HA3 GLY A 37 6.213 -10.791 3.228 1.00 0.00 H new ATOM 530 N TRP A 38 7.082 -8.586 0.931 1.00 0.00 N ATOM 531 CA TRP A 38 7.667 -8.404 -0.388 1.00 0.00 C ATOM 532 C TRP A 38 9.189 -8.313 -0.289 1.00 0.00 C ATOM 533 O TRP A 38 9.694 -8.083 0.833 1.00 0.00 O ATOM 534 CB TRP A 38 7.087 -7.138 -1.047 1.00 0.00 C ATOM 535 CG TRP A 38 7.626 -5.850 -0.486 1.00 0.00 C ATOM 536 CD1 TRP A 38 8.697 -5.149 -0.957 1.00 0.00 C ATOM 537 CD2 TRP A 38 7.138 -5.119 0.650 1.00 0.00 C ATOM 538 NE1 TRP A 38 8.908 -4.031 -0.188 1.00 0.00 N ATOM 539 CE2 TRP A 38 7.966 -3.990 0.805 1.00 0.00 C ATOM 540 CE3 TRP A 38 6.085 -5.307 1.550 1.00 0.00 C ATOM 541 CZ2 TRP A 38 7.773 -3.059 1.821 1.00 0.00 C ATOM 542 CZ3 TRP A 38 5.895 -4.381 2.557 1.00 0.00 C ATOM 543 CH2 TRP A 38 6.736 -3.270 2.687 1.00 0.00 C ATOM 544 OXT TRP A 38 9.862 -8.457 -1.333 1.00 0.00 O ATOM 0 H TRP A 38 6.688 -7.734 1.331 1.00 0.00 H new ATOM 0 HA TRP A 38 7.419 -9.266 -1.008 1.00 0.00 H new ATOM 0 HB2 TRP A 38 7.295 -7.171 -2.117 1.00 0.00 H new ATOM 0 HB3 TRP A 38 6.003 -7.146 -0.932 1.00 0.00 H new ATOM 0 HD1 TRP A 38 9.293 -5.432 -1.812 1.00 0.00 H new ATOM 0 HE1 TRP A 38 9.647 -3.343 -0.333 1.00 0.00 H new ATOM 0 HE3 TRP A 38 5.431 -6.162 1.459 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 8.420 -2.200 1.922 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 5.083 -4.517 3.256 1.00 0.00 H new ATOM 0 HH2 TRP A 38 6.563 -2.565 3.487 1.00 0.00 H new