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+ 138:sc= 0.0411 (180deg=-0.0459) USER MOD Single : A 1 LYS NZ :NH3+ 148:sc= 1.21 (180deg=0.981) USER MOD Single : A 10 SER OG : rot 42:sc= 0.0277 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 121:sc= 1.17 USER MOD Single : A 24 SER OG : rot -48:sc= 0.564 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot -79:sc= 2.16 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -14.809 -3.903 -1.596 1.00 0.00 N ATOM 2 CA LYS A 1 -13.798 -3.245 -2.452 1.00 0.00 C ATOM 3 C LYS A 1 -12.518 -3.020 -1.656 1.00 0.00 C ATOM 4 O LYS A 1 -12.575 -2.730 -0.462 1.00 0.00 O ATOM 5 CB LYS A 1 -14.370 -1.917 -2.966 1.00 0.00 C ATOM 6 CG LYS A 1 -14.793 -0.950 -1.868 1.00 0.00 C ATOM 7 CD LYS A 1 -15.093 0.430 -2.435 1.00 0.00 C ATOM 8 CE LYS A 1 -15.114 1.491 -1.345 1.00 0.00 C ATOM 9 NZ LYS A 1 -14.655 2.811 -1.854 1.00 0.00 N ATOM 0 H1 LYS A 1 -15.739 -3.468 -1.760 1.00 0.00 H new ATOM 0 H2 LYS A 1 -14.854 -4.916 -1.828 1.00 0.00 H new ATOM 0 H3 LYS A 1 -14.545 -3.789 -0.597 1.00 0.00 H new ATOM 0 HA LYS A 1 -13.557 -3.878 -3.306 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -13.623 -1.431 -3.593 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -15.231 -2.127 -3.601 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -15.676 -1.337 -1.360 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -14.002 -0.875 -1.121 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -14.341 0.689 -3.181 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -16.056 0.413 -2.945 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -16.125 1.585 -0.948 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -14.475 1.177 -0.519 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -15.151 3.571 -1.346 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -13.630 2.905 -1.702 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -14.862 2.882 -2.871 1.00 0.00 H new ATOM 25 N CYS A 2 -11.378 -3.183 -2.311 1.00 0.00 N ATOM 26 CA CYS A 2 -10.086 -3.015 -1.665 1.00 0.00 C ATOM 27 C CYS A 2 -8.999 -2.805 -2.710 1.00 0.00 C ATOM 28 O CYS A 2 -9.180 -3.137 -3.882 1.00 0.00 O ATOM 29 CB CYS A 2 -9.763 -4.221 -0.769 1.00 0.00 C ATOM 30 SG CYS A 2 -9.834 -5.838 -1.606 1.00 0.00 S ATOM 0 H CYS A 2 -11.323 -3.434 -3.298 1.00 0.00 H new ATOM 0 HA CYS A 2 -10.127 -2.130 -1.030 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -8.765 -4.088 -0.351 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -10.461 -4.230 0.068 1.00 0.00 H new ATOM 35 N LEU A 3 -7.886 -2.239 -2.278 1.00 0.00 N ATOM 36 CA LEU A 3 -6.763 -1.965 -3.157 1.00 0.00 C ATOM 37 C LEU A 3 -5.954 -3.235 -3.400 1.00 0.00 C ATOM 38 O LEU A 3 -5.540 -3.903 -2.456 1.00 0.00 O ATOM 39 CB LEU A 3 -5.881 -0.891 -2.526 1.00 0.00 C ATOM 40 CG LEU A 3 -6.593 0.421 -2.197 1.00 0.00 C ATOM 41 CD1 LEU A 3 -5.655 1.370 -1.473 1.00 0.00 C ATOM 42 CD2 LEU A 3 -7.132 1.069 -3.464 1.00 0.00 C ATOM 0 H LEU A 3 -7.735 -1.957 -1.309 1.00 0.00 H new ATOM 0 HA LEU A 3 -7.137 -1.610 -4.117 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -5.447 -1.291 -1.609 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -5.054 -0.678 -3.203 1.00 0.00 H new ATOM 0 HG LEU A 3 -7.433 0.199 -1.539 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -6.180 2.298 -1.247 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -5.317 0.909 -0.545 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -4.794 1.585 -2.106 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -7.636 2.002 -3.210 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -6.307 1.276 -4.146 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -7.840 0.394 -3.945 1.00 0.00 H new ATOM 54 N ALA A 4 -5.745 -3.571 -4.664 1.00 0.00 N ATOM 55 CA ALA A 4 -5.005 -4.774 -5.024 1.00 0.00 C ATOM 56 C ALA A 4 -3.493 -4.577 -4.899 1.00 0.00 C ATOM 57 O ALA A 4 -3.026 -3.602 -4.302 1.00 0.00 O ATOM 58 CB ALA A 4 -5.370 -5.196 -6.441 1.00 0.00 C ATOM 0 H ALA A 4 -6.078 -3.027 -5.460 1.00 0.00 H new ATOM 0 HA ALA A 4 -5.285 -5.561 -4.324 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -4.815 -6.096 -6.707 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.439 -5.400 -6.496 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -5.117 -4.395 -7.136 1.00 0.00 H new ATOM 64 N GLU A 5 -2.736 -5.513 -5.456 1.00 0.00 N ATOM 65 CA GLU A 5 -1.288 -5.460 -5.411 1.00 0.00 C ATOM 66 C GLU A 5 -0.747 -4.302 -6.236 1.00 0.00 C ATOM 67 O GLU A 5 -1.126 -4.102 -7.389 1.00 0.00 O ATOM 68 CB GLU A 5 -0.653 -6.783 -5.870 1.00 0.00 C ATOM 69 CG GLU A 5 -1.331 -7.454 -7.059 1.00 0.00 C ATOM 70 CD GLU A 5 -2.486 -8.350 -6.647 1.00 0.00 C ATOM 71 OE1 GLU A 5 -3.565 -7.819 -6.318 1.00 0.00 O ATOM 72 OE2 GLU A 5 -2.301 -9.581 -6.618 1.00 0.00 O ATOM 0 H GLU A 5 -3.110 -6.325 -5.948 1.00 0.00 H new ATOM 0 HA GLU A 5 -1.013 -5.298 -4.369 1.00 0.00 H new ATOM 0 HB2 GLU A 5 0.390 -6.597 -6.125 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -0.656 -7.479 -5.031 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -1.697 -6.688 -7.743 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -0.596 -8.044 -7.606 1.00 0.00 H new ATOM 79 N ALA A 6 0.127 -3.541 -5.594 1.00 0.00 N ATOM 80 CA ALA A 6 0.762 -2.365 -6.176 1.00 0.00 C ATOM 81 C ALA A 6 -0.255 -1.266 -6.424 1.00 0.00 C ATOM 82 O ALA A 6 -0.191 -0.561 -7.430 1.00 0.00 O ATOM 83 CB ALA A 6 1.513 -2.718 -7.456 1.00 0.00 C ATOM 0 H ALA A 6 0.421 -3.726 -4.635 1.00 0.00 H new ATOM 0 HA ALA A 6 1.492 -1.991 -5.458 1.00 0.00 H new ATOM 0 HB1 ALA A 6 1.975 -1.820 -7.866 1.00 0.00 H new ATOM 0 HB2 ALA A 6 2.285 -3.455 -7.234 1.00 0.00 H new ATOM 0 HB3 ALA A 6 0.816 -3.132 -8.185 1.00 0.00 H new ATOM 89 N ALA A 7 -1.188 -1.114 -5.496 1.00 0.00 N ATOM 90 CA ALA A 7 -2.214 -0.080 -5.631 1.00 0.00 C ATOM 91 C ALA A 7 -1.941 1.082 -4.689 1.00 0.00 C ATOM 92 O ALA A 7 -1.656 0.870 -3.517 1.00 0.00 O ATOM 93 CB ALA A 7 -3.596 -0.659 -5.375 1.00 0.00 C ATOM 0 H ALA A 7 -1.260 -1.682 -4.652 1.00 0.00 H new ATOM 0 HA ALA A 7 -2.181 0.296 -6.654 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -4.345 0.126 -5.480 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -3.798 -1.452 -6.096 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -3.638 -1.067 -4.365 1.00 0.00 H new ATOM 99 N ASP A 8 -2.027 2.302 -5.201 1.00 0.00 N ATOM 100 CA ASP A 8 -1.785 3.497 -4.393 1.00 0.00 C ATOM 101 C ASP A 8 -2.776 3.587 -3.233 1.00 0.00 C ATOM 102 O ASP A 8 -3.965 3.313 -3.390 1.00 0.00 O ATOM 103 CB ASP A 8 -1.844 4.758 -5.267 1.00 0.00 C ATOM 104 CG ASP A 8 -3.124 4.864 -6.077 1.00 0.00 C ATOM 105 OD1 ASP A 8 -4.144 5.336 -5.533 1.00 0.00 O ATOM 106 OD2 ASP A 8 -3.106 4.457 -7.261 1.00 0.00 O ATOM 0 H ASP A 8 -2.263 2.494 -6.175 1.00 0.00 H new ATOM 0 HA ASP A 8 -0.784 3.423 -3.967 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -1.750 5.638 -4.631 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -0.991 4.763 -5.945 1.00 0.00 H new ATOM 111 N CYS A 9 -2.269 3.942 -2.059 1.00 0.00 N ATOM 112 CA CYS A 9 -3.109 4.043 -0.872 1.00 0.00 C ATOM 113 C CYS A 9 -3.663 5.451 -0.712 1.00 0.00 C ATOM 114 O CYS A 9 -3.083 6.425 -1.194 1.00 0.00 O ATOM 115 CB CYS A 9 -2.331 3.658 0.385 1.00 0.00 C ATOM 116 SG CYS A 9 -1.343 2.136 0.214 1.00 0.00 S ATOM 0 H CYS A 9 -1.286 4.164 -1.903 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.939 3.348 -1.003 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.668 4.480 0.655 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.033 3.532 1.209 1.00 0.00 H new ATOM 121 N SER A 10 -4.784 5.547 -0.020 1.00 0.00 N ATOM 122 CA SER A 10 -5.430 6.823 0.224 1.00 0.00 C ATOM 123 C SER A 10 -4.732 7.571 1.358 1.00 0.00 C ATOM 124 O SER A 10 -4.451 6.993 2.406 1.00 0.00 O ATOM 125 CB SER A 10 -6.898 6.590 0.563 1.00 0.00 C ATOM 126 OG SER A 10 -7.031 5.627 1.596 1.00 0.00 O ATOM 0 H SER A 10 -5.270 4.747 0.386 1.00 0.00 H new ATOM 0 HA SER A 10 -5.362 7.435 -0.675 1.00 0.00 H new ATOM 0 HB2 SER A 10 -7.357 7.528 0.874 1.00 0.00 H new ATOM 0 HB3 SER A 10 -7.432 6.253 -0.325 1.00 0.00 H new ATOM 0 HG SER A 10 -6.350 5.788 2.283 1.00 0.00 H new ATOM 132 N PRO A 11 -4.430 8.861 1.145 1.00 0.00 N ATOM 133 CA PRO A 11 -3.742 9.697 2.138 1.00 0.00 C ATOM 134 C PRO A 11 -4.538 9.895 3.430 1.00 0.00 C ATOM 135 O PRO A 11 -3.970 9.872 4.519 1.00 0.00 O ATOM 136 CB PRO A 11 -3.550 11.036 1.416 1.00 0.00 C ATOM 137 CG PRO A 11 -4.552 11.032 0.311 1.00 0.00 C ATOM 138 CD PRO A 11 -4.714 9.599 -0.096 1.00 0.00 C ATOM 0 HA PRO A 11 -2.812 9.230 2.464 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -3.713 11.875 2.092 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -2.536 11.132 1.028 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -5.501 11.453 0.644 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -4.211 11.639 -0.527 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -5.720 9.396 -0.463 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -4.023 9.327 -0.893 1.00 0.00 H new ATOM 146 N TRP A 12 -5.846 10.104 3.312 1.00 0.00 N ATOM 147 CA TRP A 12 -6.683 10.317 4.491 1.00 0.00 C ATOM 148 C TRP A 12 -7.909 9.412 4.486 1.00 0.00 C ATOM 149 O TRP A 12 -8.275 8.846 5.513 1.00 0.00 O ATOM 150 CB TRP A 12 -7.124 11.782 4.590 1.00 0.00 C ATOM 151 CG TRP A 12 -5.990 12.739 4.801 1.00 0.00 C ATOM 152 CD1 TRP A 12 -5.331 12.980 5.973 1.00 0.00 C ATOM 153 CD2 TRP A 12 -5.396 13.598 3.821 1.00 0.00 C ATOM 154 NE1 TRP A 12 -4.353 13.924 5.777 1.00 0.00 N ATOM 155 CE2 TRP A 12 -4.374 14.321 4.466 1.00 0.00 C ATOM 156 CE3 TRP A 12 -5.625 13.822 2.461 1.00 0.00 C ATOM 157 CZ2 TRP A 12 -3.584 15.251 3.795 1.00 0.00 C ATOM 158 CZ3 TRP A 12 -4.840 14.746 1.797 1.00 0.00 C ATOM 159 CH2 TRP A 12 -3.830 15.450 2.464 1.00 0.00 C ATOM 0 H TRP A 12 -6.346 10.131 2.423 1.00 0.00 H new ATOM 0 HA TRP A 12 -6.077 10.065 5.361 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -7.654 12.055 3.677 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -7.832 11.884 5.412 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -5.547 12.499 6.915 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -3.714 14.273 6.492 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -6.401 13.283 1.938 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -2.805 15.796 4.307 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -5.009 14.928 0.746 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -3.233 16.165 1.917 1.00 0.00 H new ATOM 170 N SER A 13 -8.551 9.285 3.334 1.00 0.00 N ATOM 171 CA SER A 13 -9.738 8.455 3.223 1.00 0.00 C ATOM 172 C SER A 13 -9.843 7.872 1.820 1.00 0.00 C ATOM 173 O SER A 13 -9.519 8.541 0.836 1.00 0.00 O ATOM 174 CB SER A 13 -10.992 9.273 3.556 1.00 0.00 C ATOM 175 OG SER A 13 -12.140 8.446 3.644 1.00 0.00 O ATOM 0 H SER A 13 -8.271 9.744 2.468 1.00 0.00 H new ATOM 0 HA SER A 13 -9.659 7.635 3.936 1.00 0.00 H new ATOM 0 HB2 SER A 13 -10.846 9.797 4.500 1.00 0.00 H new ATOM 0 HB3 SER A 13 -11.147 10.033 2.790 1.00 0.00 H new ATOM 0 HG SER A 13 -12.923 8.995 3.859 1.00 0.00 H new ATOM 181 N GLY A 14 -10.273 6.622 1.745 1.00 0.00 N ATOM 182 CA GLY A 14 -10.404 5.948 0.474 1.00 0.00 C ATOM 183 C GLY A 14 -10.648 4.469 0.654 1.00 0.00 C ATOM 184 O GLY A 14 -11.399 4.063 1.543 1.00 0.00 O ATOM 0 H GLY A 14 -10.536 6.058 2.553 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -11.227 6.388 -0.089 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -9.499 6.099 -0.114 1.00 0.00 H new ATOM 188 N ASP A 15 -10.013 3.666 -0.179 1.00 0.00 N ATOM 189 CA ASP A 15 -10.156 2.219 -0.109 1.00 0.00 C ATOM 190 C ASP A 15 -9.034 1.595 0.702 1.00 0.00 C ATOM 191 O ASP A 15 -7.917 2.111 0.745 1.00 0.00 O ATOM 192 CB ASP A 15 -10.185 1.600 -1.505 1.00 0.00 C ATOM 193 CG ASP A 15 -11.559 1.643 -2.136 1.00 0.00 C ATOM 194 OD1 ASP A 15 -12.111 2.752 -2.317 1.00 0.00 O ATOM 195 OD2 ASP A 15 -12.106 0.565 -2.438 1.00 0.00 O ATOM 0 H ASP A 15 -9.389 3.991 -0.917 1.00 0.00 H new ATOM 0 HA ASP A 15 -11.104 2.013 0.387 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -9.479 2.128 -2.146 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -9.850 0.565 -1.446 1.00 0.00 H new ATOM 200 N SER A 16 -9.337 0.477 1.335 1.00 0.00 N ATOM 201 CA SER A 16 -8.360 -0.240 2.135 1.00 0.00 C ATOM 202 C SER A 16 -7.701 -1.328 1.297 1.00 0.00 C ATOM 203 O SER A 16 -8.315 -1.857 0.381 1.00 0.00 O ATOM 204 CB SER A 16 -9.030 -0.848 3.364 1.00 0.00 C ATOM 205 OG SER A 16 -9.840 0.112 4.020 1.00 0.00 O ATOM 0 H SER A 16 -10.260 0.043 1.310 1.00 0.00 H new ATOM 0 HA SER A 16 -7.593 0.459 2.469 1.00 0.00 H new ATOM 0 HB2 SER A 16 -9.638 -1.702 3.067 1.00 0.00 H new ATOM 0 HB3 SER A 16 -8.270 -1.221 4.051 1.00 0.00 H new ATOM 0 HG SER A 16 -10.262 -0.297 4.804 1.00 0.00 H new ATOM 211 N CYS A 17 -6.456 -1.644 1.604 1.00 0.00 N ATOM 212 CA CYS A 17 -5.715 -2.665 0.869 1.00 0.00 C ATOM 213 C CYS A 17 -6.346 -4.048 1.036 1.00 0.00 C ATOM 214 O CYS A 17 -6.804 -4.401 2.123 1.00 0.00 O ATOM 215 CB CYS A 17 -4.266 -2.728 1.359 1.00 0.00 C ATOM 216 SG CYS A 17 -3.367 -1.147 1.282 1.00 0.00 S ATOM 0 H CYS A 17 -5.930 -1.208 2.361 1.00 0.00 H new ATOM 0 HA CYS A 17 -5.745 -2.387 -0.185 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.260 -3.084 2.389 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.727 -3.466 0.764 1.00 0.00 H new ATOM 221 N CYS A 18 -6.336 -4.833 -0.034 1.00 0.00 N ATOM 222 CA CYS A 18 -6.865 -6.188 0.003 1.00 0.00 C ATOM 223 C CYS A 18 -5.958 -7.040 0.865 1.00 0.00 C ATOM 224 O CYS A 18 -4.744 -6.871 0.846 1.00 0.00 O ATOM 225 CB CYS A 18 -6.941 -6.803 -1.403 1.00 0.00 C ATOM 226 SG CYS A 18 -8.051 -5.947 -2.569 1.00 0.00 S ATOM 0 H CYS A 18 -5.965 -4.552 -0.942 1.00 0.00 H new ATOM 0 HA CYS A 18 -7.874 -6.153 0.413 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.938 -6.821 -1.829 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -7.267 -7.839 -1.311 1.00 0.00 H new ATOM 231 N LYS A 19 -6.537 -7.942 1.626 1.00 0.00 N ATOM 232 CA LYS A 19 -5.747 -8.794 2.489 1.00 0.00 C ATOM 233 C LYS A 19 -5.119 -9.931 1.689 1.00 0.00 C ATOM 234 O LYS A 19 -5.716 -10.440 0.738 1.00 0.00 O ATOM 235 CB LYS A 19 -6.594 -9.347 3.644 1.00 0.00 C ATOM 236 CG LYS A 19 -7.529 -10.499 3.276 1.00 0.00 C ATOM 237 CD LYS A 19 -8.618 -10.081 2.297 1.00 0.00 C ATOM 238 CE LYS A 19 -9.439 -11.277 1.842 1.00 0.00 C ATOM 239 NZ LYS A 19 -10.446 -10.904 0.810 1.00 0.00 N ATOM 0 H LYS A 19 -7.543 -8.105 1.666 1.00 0.00 H new ATOM 0 HA LYS A 19 -4.947 -8.191 2.919 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -5.924 -9.683 4.435 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -7.191 -8.534 4.056 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -6.946 -11.310 2.840 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -7.991 -10.890 4.182 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -9.271 -9.347 2.768 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -8.166 -9.597 1.431 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -8.774 -12.041 1.440 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -9.946 -11.716 2.701 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -10.983 -11.749 0.528 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -11.097 -10.194 1.201 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -9.961 -10.509 -0.021 1.00 0.00 H new ATOM 253 N PRO A 20 -3.895 -10.323 2.058 1.00 0.00 N ATOM 254 CA PRO A 20 -3.173 -9.739 3.173 1.00 0.00 C ATOM 255 C PRO A 20 -2.107 -8.719 2.745 1.00 0.00 C ATOM 256 O PRO A 20 -1.073 -8.590 3.404 1.00 0.00 O ATOM 257 CB PRO A 20 -2.509 -10.978 3.767 1.00 0.00 C ATOM 258 CG PRO A 20 -2.231 -11.871 2.587 1.00 0.00 C ATOM 259 CD PRO A 20 -3.106 -11.394 1.443 1.00 0.00 C ATOM 0 HA PRO A 20 -3.819 -9.176 3.846 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -1.590 -10.720 4.293 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -3.162 -11.469 4.489 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -1.178 -11.825 2.310 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -2.451 -12.910 2.831 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -2.512 -11.028 0.606 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -3.740 -12.193 1.059 1.00 0.00 H new ATOM 267 N TYR A 21 -2.356 -7.999 1.653 1.00 0.00 N ATOM 268 CA TYR A 21 -1.408 -7.001 1.162 1.00 0.00 C ATOM 269 C TYR A 21 -1.276 -5.856 2.159 1.00 0.00 C ATOM 270 O TYR A 21 -2.221 -5.523 2.875 1.00 0.00 O ATOM 271 CB TYR A 21 -1.809 -6.464 -0.224 1.00 0.00 C ATOM 272 CG TYR A 21 -2.011 -7.548 -1.267 1.00 0.00 C ATOM 273 CD1 TYR A 21 -3.154 -8.340 -1.274 1.00 0.00 C ATOM 274 CD2 TYR A 21 -1.047 -7.789 -2.234 1.00 0.00 C ATOM 275 CE1 TYR A 21 -3.327 -9.338 -2.216 1.00 0.00 C ATOM 276 CE2 TYR A 21 -1.212 -8.782 -3.181 1.00 0.00 C ATOM 277 CZ TYR A 21 -2.354 -9.554 -3.167 1.00 0.00 C ATOM 278 OH TYR A 21 -2.517 -10.551 -4.101 1.00 0.00 O ATOM 0 H TYR A 21 -3.204 -8.088 1.093 1.00 0.00 H new ATOM 0 HA TYR A 21 -0.441 -7.492 1.056 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -2.730 -5.889 -0.128 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -1.039 -5.776 -0.573 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -3.920 -8.173 -0.531 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -0.149 -7.189 -2.247 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -4.220 -9.945 -2.206 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -0.451 -8.952 -3.928 1.00 0.00 H new ATOM 0 HH TYR A 21 -2.499 -10.163 -5.001 1.00 0.00 H new ATOM 288 N LEU A 22 -0.092 -5.275 2.217 1.00 0.00 N ATOM 289 CA LEU A 22 0.186 -4.189 3.140 1.00 0.00 C ATOM 290 C LEU A 22 0.655 -2.948 2.392 1.00 0.00 C ATOM 291 O LEU A 22 1.450 -3.044 1.458 1.00 0.00 O ATOM 292 CB LEU A 22 1.256 -4.638 4.137 1.00 0.00 C ATOM 293 CG LEU A 22 1.680 -3.593 5.172 1.00 0.00 C ATOM 294 CD1 LEU A 22 0.537 -3.298 6.130 1.00 0.00 C ATOM 295 CD2 LEU A 22 2.909 -4.066 5.932 1.00 0.00 C ATOM 0 H LEU A 22 0.699 -5.540 1.630 1.00 0.00 H new ATOM 0 HA LEU A 22 -0.730 -3.935 3.673 1.00 0.00 H new ATOM 0 HB2 LEU A 22 0.888 -5.517 4.666 1.00 0.00 H new ATOM 0 HB3 LEU A 22 2.139 -4.948 3.579 1.00 0.00 H new ATOM 0 HG LEU A 22 1.934 -2.671 4.649 1.00 0.00 H new ATOM 0 HD11 LEU A 22 0.856 -2.553 6.859 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -0.317 -2.916 5.571 1.00 0.00 H new ATOM 0 HD13 LEU A 22 0.251 -4.213 6.648 1.00 0.00 H new ATOM 0 HD21 LEU A 22 3.197 -3.311 6.664 1.00 0.00 H new ATOM 0 HD22 LEU A 22 2.682 -5.001 6.445 1.00 0.00 H new ATOM 0 HD23 LEU A 22 3.730 -4.226 5.233 1.00 0.00 H new ATOM 307 N CYS A 23 0.165 -1.786 2.807 1.00 0.00 N ATOM 308 CA CYS A 23 0.549 -0.534 2.175 1.00 0.00 C ATOM 309 C CYS A 23 2.007 -0.220 2.485 1.00 0.00 C ATOM 310 O CYS A 23 2.369 0.044 3.631 1.00 0.00 O ATOM 311 CB CYS A 23 -0.351 0.612 2.645 1.00 0.00 C ATOM 312 SG CYS A 23 -0.054 2.190 1.783 1.00 0.00 S ATOM 0 H CYS A 23 -0.497 -1.687 3.576 1.00 0.00 H new ATOM 0 HA CYS A 23 0.429 -0.641 1.097 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.393 0.323 2.504 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.203 0.761 3.715 1.00 0.00 H new ATOM 317 N SER A 24 2.836 -0.263 1.460 1.00 0.00 N ATOM 318 CA SER A 24 4.248 0.007 1.613 1.00 0.00 C ATOM 319 C SER A 24 4.524 1.494 1.432 1.00 0.00 C ATOM 320 O SER A 24 4.223 2.061 0.383 1.00 0.00 O ATOM 321 CB SER A 24 5.049 -0.815 0.597 1.00 0.00 C ATOM 322 OG SER A 24 4.692 -0.482 -0.733 1.00 0.00 O ATOM 0 H SER A 24 2.551 -0.484 0.506 1.00 0.00 H new ATOM 0 HA SER A 24 4.557 -0.280 2.618 1.00 0.00 H new ATOM 0 HB2 SER A 24 6.115 -0.640 0.744 1.00 0.00 H new ATOM 0 HB3 SER A 24 4.874 -1.877 0.767 1.00 0.00 H new ATOM 0 HG SER A 24 3.716 -0.483 -0.820 1.00 0.00 H new ATOM 328 N CYS A 25 5.097 2.113 2.448 1.00 0.00 N ATOM 329 CA CYS A 25 5.428 3.530 2.402 1.00 0.00 C ATOM 330 C CYS A 25 6.928 3.703 2.588 1.00 0.00 C ATOM 331 O CYS A 25 7.380 4.449 3.454 1.00 0.00 O ATOM 332 CB CYS A 25 4.673 4.307 3.485 1.00 0.00 C ATOM 333 SG CYS A 25 2.859 4.305 3.297 1.00 0.00 S ATOM 0 H CYS A 25 5.346 1.653 3.324 1.00 0.00 H new ATOM 0 HA CYS A 25 5.129 3.927 1.432 1.00 0.00 H new ATOM 0 HB2 CYS A 25 4.925 3.885 4.458 1.00 0.00 H new ATOM 0 HB3 CYS A 25 5.024 5.339 3.484 1.00 0.00 H new ATOM 338 N ILE A 26 7.695 2.985 1.779 1.00 0.00 N ATOM 339 CA ILE A 26 9.146 3.041 1.857 1.00 0.00 C ATOM 340 C ILE A 26 9.704 4.251 1.112 1.00 0.00 C ATOM 341 O ILE A 26 8.962 5.146 0.714 1.00 0.00 O ATOM 342 CB ILE A 26 9.789 1.736 1.336 1.00 0.00 C ATOM 343 CG1 ILE A 26 9.218 1.355 -0.030 1.00 0.00 C ATOM 344 CG2 ILE A 26 9.574 0.609 2.339 1.00 0.00 C ATOM 345 CD1 ILE A 26 9.782 0.065 -0.589 1.00 0.00 C ATOM 0 H ILE A 26 7.335 2.357 1.061 1.00 0.00 H new ATOM 0 HA ILE A 26 9.405 3.149 2.910 1.00 0.00 H new ATOM 0 HB ILE A 26 10.860 1.902 1.219 1.00 0.00 H new ATOM 0 HG12 ILE A 26 8.135 1.262 0.052 1.00 0.00 H new ATOM 0 HG13 ILE A 26 9.416 2.163 -0.735 1.00 0.00 H new ATOM 0 HG21 ILE A 26 10.031 -0.306 1.962 1.00 0.00 H new ATOM 0 HG22 ILE A 26 10.031 0.877 3.291 1.00 0.00 H new ATOM 0 HG23 ILE A 26 8.505 0.448 2.482 1.00 0.00 H new ATOM 0 HD11 ILE A 26 9.330 -0.139 -1.559 1.00 0.00 H new ATOM 0 HD12 ILE A 26 10.862 0.160 -0.705 1.00 0.00 H new ATOM 0 HD13 ILE A 26 9.561 -0.755 0.094 1.00 0.00 H new ATOM 357 N PHE A 27 11.018 4.285 0.965 1.00 0.00 N ATOM 358 CA PHE A 27 11.696 5.403 0.313 1.00 0.00 C ATOM 359 C PHE A 27 11.494 5.424 -1.202 1.00 0.00 C ATOM 360 O PHE A 27 11.003 6.403 -1.756 1.00 0.00 O ATOM 361 CB PHE A 27 13.197 5.353 0.613 1.00 0.00 C ATOM 362 CG PHE A 27 13.557 5.672 2.041 1.00 0.00 C ATOM 363 CD1 PHE A 27 13.039 4.928 3.091 1.00 0.00 C ATOM 364 CD2 PHE A 27 14.419 6.718 2.331 1.00 0.00 C ATOM 365 CE1 PHE A 27 13.372 5.223 4.400 1.00 0.00 C ATOM 366 CE2 PHE A 27 14.756 7.017 3.638 1.00 0.00 C ATOM 367 CZ PHE A 27 14.233 6.269 4.673 1.00 0.00 C ATOM 0 H PHE A 27 11.644 3.548 1.289 1.00 0.00 H new ATOM 0 HA PHE A 27 11.251 6.312 0.718 1.00 0.00 H new ATOM 0 HB2 PHE A 27 13.571 4.358 0.370 1.00 0.00 H new ATOM 0 HB3 PHE A 27 13.710 6.055 -0.044 1.00 0.00 H new ATOM 0 HD1 PHE A 27 12.367 4.108 2.883 1.00 0.00 H new ATOM 0 HD2 PHE A 27 14.833 7.307 1.526 1.00 0.00 H new ATOM 0 HE1 PHE A 27 12.960 4.637 5.208 1.00 0.00 H new ATOM 0 HE2 PHE A 27 15.428 7.836 3.849 1.00 0.00 H new ATOM 0 HZ PHE A 27 14.496 6.501 5.695 1.00 0.00 H new ATOM 377 N PHE A 28 11.919 4.358 -1.870 1.00 0.00 N ATOM 378 CA PHE A 28 11.825 4.280 -3.326 1.00 0.00 C ATOM 379 C PHE A 28 10.383 4.100 -3.796 1.00 0.00 C ATOM 380 O PHE A 28 10.008 4.572 -4.868 1.00 0.00 O ATOM 381 CB PHE A 28 12.699 3.137 -3.853 1.00 0.00 C ATOM 382 CG PHE A 28 12.905 3.170 -5.343 1.00 0.00 C ATOM 383 CD1 PHE A 28 13.239 4.353 -5.985 1.00 0.00 C ATOM 384 CD2 PHE A 28 12.766 2.019 -6.101 1.00 0.00 C ATOM 385 CE1 PHE A 28 13.429 4.386 -7.353 1.00 0.00 C ATOM 386 CE2 PHE A 28 12.954 2.046 -7.469 1.00 0.00 C ATOM 387 CZ PHE A 28 13.286 3.231 -8.096 1.00 0.00 C ATOM 0 H PHE A 28 12.332 3.536 -1.429 1.00 0.00 H new ATOM 0 HA PHE A 28 12.186 5.226 -3.729 1.00 0.00 H new ATOM 0 HB2 PHE A 28 13.670 3.177 -3.360 1.00 0.00 H new ATOM 0 HB3 PHE A 28 12.242 2.186 -3.579 1.00 0.00 H new ATOM 0 HD1 PHE A 28 13.352 5.259 -5.409 1.00 0.00 H new ATOM 0 HD2 PHE A 28 12.507 1.089 -5.616 1.00 0.00 H new ATOM 0 HE1 PHE A 28 13.689 5.314 -7.841 1.00 0.00 H new ATOM 0 HE2 PHE A 28 12.841 1.141 -8.048 1.00 0.00 H new ATOM 0 HZ PHE A 28 13.434 3.254 -9.166 1.00 0.00 H new ATOM 397 N TYR A 29 9.581 3.415 -3.001 1.00 0.00 N ATOM 398 CA TYR A 29 8.189 3.186 -3.363 1.00 0.00 C ATOM 399 C TYR A 29 7.250 3.952 -2.441 1.00 0.00 C ATOM 400 O TYR A 29 7.289 3.781 -1.224 1.00 0.00 O ATOM 401 CB TYR A 29 7.835 1.697 -3.318 1.00 0.00 C ATOM 402 CG TYR A 29 8.567 0.844 -4.333 1.00 0.00 C ATOM 403 CD1 TYR A 29 9.898 0.487 -4.150 1.00 0.00 C ATOM 404 CD2 TYR A 29 7.916 0.379 -5.467 1.00 0.00 C ATOM 405 CE1 TYR A 29 10.558 -0.304 -5.071 1.00 0.00 C ATOM 406 CE2 TYR A 29 8.567 -0.413 -6.391 1.00 0.00 C ATOM 407 CZ TYR A 29 9.888 -0.750 -6.189 1.00 0.00 C ATOM 408 OH TYR A 29 10.537 -1.540 -7.109 1.00 0.00 O ATOM 0 H TYR A 29 9.863 3.010 -2.108 1.00 0.00 H new ATOM 0 HA TYR A 29 8.064 3.547 -4.384 1.00 0.00 H new ATOM 0 HB2 TYR A 29 8.050 1.316 -2.320 1.00 0.00 H new ATOM 0 HB3 TYR A 29 6.762 1.587 -3.477 1.00 0.00 H new ATOM 0 HD1 TYR A 29 10.425 0.834 -3.273 1.00 0.00 H new ATOM 0 HD2 TYR A 29 6.881 0.642 -5.629 1.00 0.00 H new ATOM 0 HE1 TYR A 29 11.593 -0.571 -4.915 1.00 0.00 H new ATOM 0 HE2 TYR A 29 8.044 -0.767 -7.267 1.00 0.00 H new ATOM 0 HH TYR A 29 9.921 -1.768 -7.836 1.00 0.00 H new ATOM 418 N PRO A 30 6.378 4.787 -3.022 1.00 0.00 N ATOM 419 CA PRO A 30 5.404 5.571 -2.263 1.00 0.00 C ATOM 420 C PRO A 30 4.303 4.690 -1.685 1.00 0.00 C ATOM 421 O PRO A 30 4.175 3.528 -2.078 1.00 0.00 O ATOM 422 CB PRO A 30 4.835 6.538 -3.302 1.00 0.00 C ATOM 423 CG PRO A 30 5.013 5.841 -4.606 1.00 0.00 C ATOM 424 CD PRO A 30 6.262 5.012 -4.473 1.00 0.00 C ATOM 0 HA PRO A 30 5.852 6.075 -1.407 1.00 0.00 H new ATOM 0 HB2 PRO A 30 3.784 6.753 -3.109 1.00 0.00 H new ATOM 0 HB3 PRO A 30 5.364 7.491 -3.287 1.00 0.00 H new ATOM 0 HG2 PRO A 30 4.151 5.213 -4.832 1.00 0.00 H new ATOM 0 HG3 PRO A 30 5.107 6.559 -5.421 1.00 0.00 H new ATOM 0 HD2 PRO A 30 6.179 4.072 -5.019 1.00 0.00 H new ATOM 0 HD3 PRO A 30 7.133 5.534 -4.868 1.00 0.00 H new ATOM 432 N CYS A 31 3.527 5.241 -0.753 1.00 0.00 N ATOM 433 CA CYS A 31 2.443 4.504 -0.105 1.00 0.00 C ATOM 434 C CYS A 31 1.539 3.804 -1.119 1.00 0.00 C ATOM 435 O CYS A 31 0.708 4.429 -1.782 1.00 0.00 O ATOM 436 CB CYS A 31 1.610 5.436 0.773 1.00 0.00 C ATOM 437 SG CYS A 31 2.473 6.016 2.270 1.00 0.00 S ATOM 0 H CYS A 31 3.630 6.202 -0.428 1.00 0.00 H new ATOM 0 HA CYS A 31 2.905 3.737 0.517 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.308 6.301 0.182 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.698 4.919 1.070 1.00 0.00 H new ATOM 442 N SER A 32 1.715 2.498 -1.216 1.00 0.00 N ATOM 443 CA SER A 32 0.942 1.672 -2.123 1.00 0.00 C ATOM 444 C SER A 32 0.877 0.250 -1.579 1.00 0.00 C ATOM 445 O SER A 32 1.872 -0.265 -1.078 1.00 0.00 O ATOM 446 CB SER A 32 1.572 1.693 -3.521 1.00 0.00 C ATOM 447 OG SER A 32 2.985 1.540 -3.452 1.00 0.00 O ATOM 0 H SER A 32 2.400 1.980 -0.666 1.00 0.00 H new ATOM 0 HA SER A 32 -0.071 2.065 -2.203 1.00 0.00 H new ATOM 0 HB2 SER A 32 1.146 0.893 -4.126 1.00 0.00 H new ATOM 0 HB3 SER A 32 1.329 2.632 -4.018 1.00 0.00 H new ATOM 0 HG SER A 32 3.395 2.397 -3.211 1.00 0.00 H new ATOM 453 N CYS A 33 -0.290 -0.373 -1.657 1.00 0.00 N ATOM 454 CA CYS A 33 -0.462 -1.724 -1.156 1.00 0.00 C ATOM 455 C CYS A 33 0.374 -2.681 -1.972 1.00 0.00 C ATOM 456 O CYS A 33 0.190 -2.792 -3.184 1.00 0.00 O ATOM 457 CB CYS A 33 -1.929 -2.150 -1.207 1.00 0.00 C ATOM 458 SG CYS A 33 -3.098 -0.845 -0.706 1.00 0.00 S ATOM 0 H CYS A 33 -1.131 0.038 -2.063 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.136 -1.745 -0.116 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -2.169 -2.469 -2.221 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -2.068 -3.016 -0.560 1.00 0.00 H new ATOM 463 N ARG A 34 1.288 -3.353 -1.290 1.00 0.00 N ATOM 464 CA ARG A 34 2.189 -4.323 -1.891 1.00 0.00 C ATOM 465 C ARG A 34 1.931 -5.676 -1.245 1.00 0.00 C ATOM 466 O ARG A 34 1.368 -5.735 -0.151 1.00 0.00 O ATOM 467 CB ARG A 34 3.660 -3.905 -1.685 1.00 0.00 C ATOM 468 CG ARG A 34 4.242 -3.031 -2.796 1.00 0.00 C ATOM 469 CD ARG A 34 3.249 -1.986 -3.283 1.00 0.00 C ATOM 470 NE ARG A 34 3.839 -0.989 -4.181 1.00 0.00 N ATOM 471 CZ ARG A 34 4.375 -1.250 -5.376 1.00 0.00 C ATOM 472 NH1 ARG A 34 4.467 -2.500 -5.823 1.00 0.00 N ATOM 473 NH2 ARG A 34 4.821 -0.249 -6.126 1.00 0.00 N ATOM 0 H ARG A 34 1.427 -3.237 -0.286 1.00 0.00 H new ATOM 0 HA ARG A 34 2.008 -4.377 -2.964 1.00 0.00 H new ATOM 0 HB2 ARG A 34 3.741 -3.368 -0.740 1.00 0.00 H new ATOM 0 HB3 ARG A 34 4.269 -4.805 -1.594 1.00 0.00 H new ATOM 0 HG2 ARG A 34 5.141 -2.534 -2.432 1.00 0.00 H new ATOM 0 HG3 ARG A 34 4.543 -3.662 -3.632 1.00 0.00 H new ATOM 0 HD2 ARG A 34 2.430 -2.488 -3.799 1.00 0.00 H new ATOM 0 HD3 ARG A 34 2.818 -1.477 -2.421 1.00 0.00 H new ATOM 0 HE ARG A 34 3.840 -0.018 -3.868 1.00 0.00 H new ATOM 0 HH11 ARG A 34 4.126 -3.273 -5.251 1.00 0.00 H new ATOM 0 HH12 ARG A 34 4.879 -2.686 -6.738 1.00 0.00 H new ATOM 0 HH21 ARG A 34 4.753 0.711 -5.788 1.00 0.00 H new ATOM 0 HH22 ARG A 34 5.232 -0.440 -7.040 1.00 0.00 H new ATOM 487 N PRO A 35 2.319 -6.778 -1.905 1.00 0.00 N ATOM 488 CA PRO A 35 2.113 -8.128 -1.373 1.00 0.00 C ATOM 489 C PRO A 35 2.660 -8.287 0.044 1.00 0.00 C ATOM 490 O PRO A 35 3.508 -7.513 0.487 1.00 0.00 O ATOM 491 CB PRO A 35 2.883 -9.024 -2.341 1.00 0.00 C ATOM 492 CG PRO A 35 2.974 -8.247 -3.609 1.00 0.00 C ATOM 493 CD PRO A 35 2.979 -6.794 -3.220 1.00 0.00 C ATOM 0 HA PRO A 35 1.053 -8.371 -1.300 1.00 0.00 H new ATOM 0 HB2 PRO A 35 3.874 -9.262 -1.953 1.00 0.00 H new ATOM 0 HB3 PRO A 35 2.366 -9.971 -2.496 1.00 0.00 H new ATOM 0 HG2 PRO A 35 3.880 -8.505 -4.158 1.00 0.00 H new ATOM 0 HG3 PRO A 35 2.131 -8.471 -4.262 1.00 0.00 H new ATOM 0 HD2 PRO A 35 3.993 -6.399 -3.163 1.00 0.00 H new ATOM 0 HD3 PRO A 35 2.440 -6.184 -3.945 1.00 0.00 H new ATOM 501 N LYS A 36 2.176 -9.293 0.753 1.00 0.00 N ATOM 502 CA LYS A 36 2.631 -9.532 2.109 1.00 0.00 C ATOM 503 C LYS A 36 3.993 -10.201 2.057 1.00 0.00 C ATOM 504 O LYS A 36 4.116 -11.345 1.626 1.00 0.00 O ATOM 505 CB LYS A 36 1.627 -10.415 2.854 1.00 0.00 C ATOM 506 CG LYS A 36 1.841 -10.464 4.359 1.00 0.00 C ATOM 507 CD LYS A 36 1.559 -9.115 5.001 1.00 0.00 C ATOM 508 CE LYS A 36 1.580 -9.200 6.518 1.00 0.00 C ATOM 509 NZ LYS A 36 1.161 -7.919 7.148 1.00 0.00 N ATOM 0 H LYS A 36 1.474 -9.951 0.415 1.00 0.00 H new ATOM 0 HA LYS A 36 2.712 -8.586 2.644 1.00 0.00 H new ATOM 0 HB2 LYS A 36 0.620 -10.051 2.653 1.00 0.00 H new ATOM 0 HB3 LYS A 36 1.685 -11.428 2.456 1.00 0.00 H new ATOM 0 HG2 LYS A 36 1.190 -11.221 4.797 1.00 0.00 H new ATOM 0 HG3 LYS A 36 2.867 -10.764 4.573 1.00 0.00 H new ATOM 0 HD2 LYS A 36 2.301 -8.390 4.667 1.00 0.00 H new ATOM 0 HD3 LYS A 36 0.586 -8.751 4.670 1.00 0.00 H new ATOM 0 HE2 LYS A 36 0.917 -10.001 6.847 1.00 0.00 H new ATOM 0 HE3 LYS A 36 2.584 -9.459 6.854 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 1.188 -8.016 8.183 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 1.808 -7.160 6.854 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 0.193 -7.685 6.847 1.00 0.00 H new ATOM 523 N GLY A 37 5.013 -9.456 2.455 1.00 0.00 N ATOM 524 CA GLY A 37 6.366 -9.964 2.402 1.00 0.00 C ATOM 525 C GLY A 37 6.971 -9.711 1.039 1.00 0.00 C ATOM 526 O GLY A 37 7.550 -10.609 0.427 1.00 0.00 O ATOM 0 H GLY A 37 4.926 -8.506 2.815 1.00 0.00 H new ATOM 0 HA2 GLY A 37 6.972 -9.484 3.171 1.00 0.00 H new ATOM 0 HA3 GLY A 37 6.369 -11.033 2.615 1.00 0.00 H new ATOM 530 N TRP A 38 6.802 -8.479 0.565 1.00 0.00 N ATOM 531 CA TRP A 38 7.304 -8.067 -0.738 1.00 0.00 C ATOM 532 C TRP A 38 8.828 -7.957 -0.719 1.00 0.00 C ATOM 533 O TRP A 38 9.400 -7.852 0.390 1.00 0.00 O ATOM 534 CB TRP A 38 6.664 -6.726 -1.146 1.00 0.00 C ATOM 535 CG TRP A 38 7.180 -5.537 -0.380 1.00 0.00 C ATOM 536 CD1 TRP A 38 8.315 -4.829 -0.649 1.00 0.00 C ATOM 537 CD2 TRP A 38 6.595 -4.924 0.780 1.00 0.00 C ATOM 538 NE1 TRP A 38 8.475 -3.819 0.267 1.00 0.00 N ATOM 539 CE2 TRP A 38 7.434 -3.857 1.155 1.00 0.00 C ATOM 540 CE3 TRP A 38 5.447 -5.172 1.536 1.00 0.00 C ATOM 541 CZ2 TRP A 38 7.161 -3.044 2.253 1.00 0.00 C ATOM 542 CZ3 TRP A 38 5.177 -4.365 2.624 1.00 0.00 C ATOM 543 CH2 TRP A 38 6.031 -3.312 2.974 1.00 0.00 C ATOM 544 OXT TRP A 38 9.435 -7.959 -1.811 1.00 0.00 O ATOM 0 H TRP A 38 6.314 -7.742 1.074 1.00 0.00 H new ATOM 0 HA TRP A 38 7.032 -8.823 -1.475 1.00 0.00 H new ATOM 0 HB2 TRP A 38 6.838 -6.562 -2.209 1.00 0.00 H new ATOM 0 HB3 TRP A 38 5.585 -6.794 -1.006 1.00 0.00 H new ATOM 0 HD1 TRP A 38 8.991 -5.034 -1.466 1.00 0.00 H new ATOM 0 HE1 TRP A 38 9.244 -3.149 0.283 1.00 0.00 H new ATOM 0 HE3 TRP A 38 4.782 -5.981 1.274 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 7.818 -2.231 2.525 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 4.292 -4.549 3.215 1.00 0.00 H new ATOM 0 HH2 TRP A 38 5.792 -2.699 3.831 1.00 0.00 H new