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+ -169:sc= 1.23 (180deg=1.15) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 150:sc= -0.142 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+ -125:sc= 1.02 (180deg=-0.875) USER MOD Single : A 21 TYR OH : rot 168:sc= 0.466 USER MOD Single : A 24 SER OG : rot -148:sc= -0.635 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= -1.22 USER MOD Single : A 36 LYS NZ :NH3+ -161:sc= -0.0854 (180deg=-0.445) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -14.616 -1.743 -1.198 1.00 0.00 N ATOM 2 CA LYS A 1 -13.654 -2.245 -2.203 1.00 0.00 C ATOM 3 C LYS A 1 -12.291 -2.403 -1.533 1.00 0.00 C ATOM 4 O LYS A 1 -12.158 -2.148 -0.339 1.00 0.00 O ATOM 5 CB LYS A 1 -13.644 -1.219 -3.366 1.00 0.00 C ATOM 6 CG LYS A 1 -12.560 -1.399 -4.430 1.00 0.00 C ATOM 7 CD LYS A 1 -12.671 -2.722 -5.175 1.00 0.00 C ATOM 8 CE LYS A 1 -11.540 -2.873 -6.185 1.00 0.00 C ATOM 9 NZ LYS A 1 -11.490 -4.235 -6.782 1.00 0.00 N ATOM 0 H1 LYS A 1 -15.581 -1.806 -1.580 1.00 0.00 H new ATOM 0 H2 LYS A 1 -14.547 -2.318 -0.334 1.00 0.00 H new ATOM 0 H3 LYS A 1 -14.397 -0.752 -0.972 1.00 0.00 H new ATOM 0 HA LYS A 1 -13.925 -3.222 -2.604 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -14.615 -1.255 -3.860 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -13.540 -0.221 -2.939 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -12.622 -0.579 -5.146 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -11.580 -1.336 -3.957 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -12.642 -3.548 -4.464 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -13.631 -2.776 -5.688 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -11.664 -2.136 -6.978 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -10.589 -2.658 -5.697 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -10.705 -4.287 -7.462 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -11.344 -4.939 -6.030 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -12.386 -4.432 -7.272 1.00 0.00 H new ATOM 25 N CYS A 2 -11.290 -2.814 -2.282 1.00 0.00 N ATOM 26 CA CYS A 2 -9.966 -2.967 -1.739 1.00 0.00 C ATOM 27 C CYS A 2 -8.941 -2.703 -2.818 1.00 0.00 C ATOM 28 O CYS A 2 -9.197 -2.924 -4.008 1.00 0.00 O ATOM 29 CB CYS A 2 -9.748 -4.340 -1.099 1.00 0.00 C ATOM 30 SG CYS A 2 -9.891 -5.757 -2.234 1.00 0.00 S ATOM 0 H CYS A 2 -11.373 -3.048 -3.271 1.00 0.00 H new ATOM 0 HA CYS A 2 -9.848 -2.235 -0.940 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -8.758 -4.358 -0.644 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -10.471 -4.466 -0.293 1.00 0.00 H new ATOM 35 N LEU A 3 -7.807 -2.199 -2.395 1.00 0.00 N ATOM 36 CA LEU A 3 -6.723 -1.860 -3.298 1.00 0.00 C ATOM 37 C LEU A 3 -5.936 -3.100 -3.695 1.00 0.00 C ATOM 38 O LEU A 3 -5.654 -3.957 -2.863 1.00 0.00 O ATOM 39 CB LEU A 3 -5.819 -0.838 -2.629 1.00 0.00 C ATOM 40 CG LEU A 3 -6.505 0.473 -2.252 1.00 0.00 C ATOM 41 CD1 LEU A 3 -5.513 1.416 -1.605 1.00 0.00 C ATOM 42 CD2 LEU A 3 -7.137 1.122 -3.477 1.00 0.00 C ATOM 0 H LEU A 3 -7.605 -2.010 -1.413 1.00 0.00 H new ATOM 0 HA LEU A 3 -7.138 -1.432 -4.210 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -5.396 -1.282 -1.728 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -4.987 -0.617 -3.297 1.00 0.00 H new ATOM 0 HG LEU A 3 -7.297 0.254 -1.536 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -6.015 2.347 -1.341 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -5.107 0.955 -0.705 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -4.702 1.626 -2.303 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -7.620 2.055 -3.186 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -6.365 1.329 -4.218 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -7.878 0.447 -3.905 1.00 0.00 H new ATOM 54 N ALA A 4 -5.594 -3.200 -4.971 1.00 0.00 N ATOM 55 CA ALA A 4 -4.858 -4.352 -5.472 1.00 0.00 C ATOM 56 C ALA A 4 -3.370 -4.269 -5.143 1.00 0.00 C ATOM 57 O ALA A 4 -2.941 -3.455 -4.320 1.00 0.00 O ATOM 58 CB ALA A 4 -5.062 -4.487 -6.975 1.00 0.00 C ATOM 0 H ALA A 4 -5.814 -2.498 -5.678 1.00 0.00 H new ATOM 0 HA ALA A 4 -5.250 -5.238 -4.972 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -4.508 -5.351 -7.341 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.123 -4.619 -7.188 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -4.702 -3.587 -7.473 1.00 0.00 H new ATOM 64 N GLU A 5 -2.592 -5.125 -5.788 1.00 0.00 N ATOM 65 CA GLU A 5 -1.159 -5.177 -5.579 1.00 0.00 C ATOM 66 C GLU A 5 -0.477 -3.968 -6.196 1.00 0.00 C ATOM 67 O GLU A 5 -0.781 -3.576 -7.324 1.00 0.00 O ATOM 68 CB GLU A 5 -0.591 -6.465 -6.169 1.00 0.00 C ATOM 69 CG GLU A 5 0.879 -6.679 -5.862 1.00 0.00 C ATOM 70 CD GLU A 5 1.370 -8.039 -6.307 1.00 0.00 C ATOM 71 OE1 GLU A 5 0.727 -9.048 -5.945 1.00 0.00 O ATOM 72 OE2 GLU A 5 2.408 -8.095 -6.995 1.00 0.00 O ATOM 0 H GLU A 5 -2.939 -5.801 -6.469 1.00 0.00 H new ATOM 0 HA GLU A 5 -0.967 -5.163 -4.506 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -1.160 -7.312 -5.786 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -0.729 -6.451 -7.250 1.00 0.00 H new ATOM 0 HG2 GLU A 5 1.467 -5.905 -6.355 1.00 0.00 H new ATOM 0 HG3 GLU A 5 1.043 -6.570 -4.790 1.00 0.00 H new ATOM 79 N ALA A 6 0.427 -3.383 -5.423 1.00 0.00 N ATOM 80 CA ALA A 6 1.177 -2.201 -5.827 1.00 0.00 C ATOM 81 C ALA A 6 0.238 -1.032 -6.069 1.00 0.00 C ATOM 82 O ALA A 6 0.345 -0.332 -7.075 1.00 0.00 O ATOM 83 CB ALA A 6 2.026 -2.489 -7.061 1.00 0.00 C ATOM 0 H ALA A 6 0.663 -3.718 -4.489 1.00 0.00 H new ATOM 0 HA ALA A 6 1.853 -1.931 -5.016 1.00 0.00 H new ATOM 0 HB1 ALA A 6 2.576 -1.591 -7.342 1.00 0.00 H new ATOM 0 HB2 ALA A 6 2.730 -3.291 -6.839 1.00 0.00 H new ATOM 0 HB3 ALA A 6 1.380 -2.791 -7.885 1.00 0.00 H new ATOM 89 N ALA A 7 -0.693 -0.826 -5.145 1.00 0.00 N ATOM 90 CA ALA A 7 -1.655 0.267 -5.293 1.00 0.00 C ATOM 91 C ALA A 7 -1.596 1.224 -4.112 1.00 0.00 C ATOM 92 O ALA A 7 -1.777 0.812 -2.971 1.00 0.00 O ATOM 93 CB ALA A 7 -3.063 -0.288 -5.453 1.00 0.00 C ATOM 0 H ALA A 7 -0.805 -1.387 -4.300 1.00 0.00 H new ATOM 0 HA ALA A 7 -1.389 0.827 -6.190 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.769 0.536 -5.562 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -3.106 -0.922 -6.339 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -3.325 -0.876 -4.573 1.00 0.00 H new ATOM 99 N ASP A 8 -1.340 2.499 -4.396 1.00 0.00 N ATOM 100 CA ASP A 8 -1.247 3.527 -3.357 1.00 0.00 C ATOM 101 C ASP A 8 -2.522 3.602 -2.528 1.00 0.00 C ATOM 102 O ASP A 8 -3.628 3.647 -3.071 1.00 0.00 O ATOM 103 CB ASP A 8 -0.939 4.891 -3.974 1.00 0.00 C ATOM 104 CG ASP A 8 0.493 4.990 -4.459 1.00 0.00 C ATOM 105 OD1 ASP A 8 1.415 4.847 -3.628 1.00 0.00 O ATOM 106 OD2 ASP A 8 0.697 5.199 -5.672 1.00 0.00 O ATOM 0 H ASP A 8 -1.192 2.848 -5.343 1.00 0.00 H new ATOM 0 HA ASP A 8 -0.430 3.247 -2.692 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -1.617 5.072 -4.808 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -1.126 5.672 -3.237 1.00 0.00 H new ATOM 111 N CYS A 9 -2.359 3.601 -1.209 1.00 0.00 N ATOM 112 CA CYS A 9 -3.495 3.658 -0.303 1.00 0.00 C ATOM 113 C CYS A 9 -3.775 5.086 0.151 1.00 0.00 C ATOM 114 O CYS A 9 -3.155 6.040 -0.322 1.00 0.00 O ATOM 115 CB CYS A 9 -3.272 2.745 0.913 1.00 0.00 C ATOM 116 SG CYS A 9 -1.931 3.265 2.041 1.00 0.00 S ATOM 0 H CYS A 9 -1.451 3.561 -0.746 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.367 3.301 -0.850 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.201 2.689 1.480 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.055 1.738 0.556 1.00 0.00 H new ATOM 121 N SER A 10 -4.713 5.220 1.074 1.00 0.00 N ATOM 122 CA SER A 10 -5.092 6.516 1.605 1.00 0.00 C ATOM 123 C SER A 10 -5.800 6.333 2.941 1.00 0.00 C ATOM 124 O SER A 10 -6.595 5.409 3.105 1.00 0.00 O ATOM 125 CB SER A 10 -6.000 7.250 0.611 1.00 0.00 C ATOM 126 OG SER A 10 -6.236 8.593 1.009 1.00 0.00 O ATOM 0 H SER A 10 -5.230 4.437 1.474 1.00 0.00 H new ATOM 0 HA SER A 10 -4.196 7.118 1.759 1.00 0.00 H new ATOM 0 HB2 SER A 10 -5.542 7.239 -0.378 1.00 0.00 H new ATOM 0 HB3 SER A 10 -6.950 6.723 0.528 1.00 0.00 H new ATOM 0 HG SER A 10 -6.374 9.150 0.215 1.00 0.00 H new ATOM 132 N PRO A 11 -5.494 7.197 3.919 1.00 0.00 N ATOM 133 CA PRO A 11 -6.080 7.128 5.262 1.00 0.00 C ATOM 134 C PRO A 11 -7.600 7.303 5.269 1.00 0.00 C ATOM 135 O PRO A 11 -8.287 6.740 6.120 1.00 0.00 O ATOM 136 CB PRO A 11 -5.404 8.280 6.017 1.00 0.00 C ATOM 137 CG PRO A 11 -4.860 9.179 4.960 1.00 0.00 C ATOM 138 CD PRO A 11 -4.527 8.298 3.795 1.00 0.00 C ATOM 0 HA PRO A 11 -5.915 6.149 5.712 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -6.117 8.806 6.652 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -4.610 7.912 6.667 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -5.591 9.937 4.679 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -3.975 9.707 5.315 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -4.636 8.825 2.847 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -3.499 7.938 3.843 1.00 0.00 H new ATOM 146 N TRP A 12 -8.123 8.087 4.329 1.00 0.00 N ATOM 147 CA TRP A 12 -9.564 8.320 4.257 1.00 0.00 C ATOM 148 C TRP A 12 -10.065 8.271 2.817 1.00 0.00 C ATOM 149 O TRP A 12 -11.030 7.574 2.508 1.00 0.00 O ATOM 150 CB TRP A 12 -9.934 9.681 4.864 1.00 0.00 C ATOM 151 CG TRP A 12 -9.489 9.863 6.283 1.00 0.00 C ATOM 152 CD1 TRP A 12 -10.071 9.332 7.398 1.00 0.00 C ATOM 153 CD2 TRP A 12 -8.384 10.652 6.742 1.00 0.00 C ATOM 154 NE1 TRP A 12 -9.383 9.727 8.521 1.00 0.00 N ATOM 155 CE2 TRP A 12 -8.346 10.540 8.144 1.00 0.00 C ATOM 156 CE3 TRP A 12 -7.421 11.435 6.101 1.00 0.00 C ATOM 157 CZ2 TRP A 12 -7.382 11.182 8.916 1.00 0.00 C ATOM 158 CZ3 TRP A 12 -6.465 12.074 6.869 1.00 0.00 C ATOM 159 CH2 TRP A 12 -6.451 11.943 8.264 1.00 0.00 C ATOM 0 H TRP A 12 -7.578 8.567 3.613 1.00 0.00 H new ATOM 0 HA TRP A 12 -10.041 7.524 4.829 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -9.495 10.470 4.253 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -11.016 9.806 4.816 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -10.943 8.695 7.398 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -9.608 9.459 9.479 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -7.423 11.539 5.026 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -7.370 11.083 9.991 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -5.717 12.684 6.386 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -5.690 12.453 8.836 1.00 0.00 H new ATOM 170 N SER A 13 -9.417 9.029 1.943 1.00 0.00 N ATOM 171 CA SER A 13 -9.804 9.094 0.538 1.00 0.00 C ATOM 172 C SER A 13 -9.291 7.888 -0.253 1.00 0.00 C ATOM 173 O SER A 13 -8.666 8.047 -1.302 1.00 0.00 O ATOM 174 CB SER A 13 -9.268 10.389 -0.074 1.00 0.00 C ATOM 175 OG SER A 13 -9.563 11.500 0.759 1.00 0.00 O ATOM 0 H SER A 13 -8.615 9.612 2.183 1.00 0.00 H new ATOM 0 HA SER A 13 -10.893 9.078 0.485 1.00 0.00 H new ATOM 0 HB2 SER A 13 -8.190 10.311 -0.215 1.00 0.00 H new ATOM 0 HB3 SER A 13 -9.709 10.540 -1.059 1.00 0.00 H new ATOM 0 HG SER A 13 -9.210 12.318 0.350 1.00 0.00 H new ATOM 181 N GLY A 14 -9.551 6.690 0.248 1.00 0.00 N ATOM 182 CA GLY A 14 -9.103 5.497 -0.435 1.00 0.00 C ATOM 183 C GLY A 14 -9.461 4.231 0.309 1.00 0.00 C ATOM 184 O GLY A 14 -9.393 4.186 1.537 1.00 0.00 O ATOM 0 H GLY A 14 -10.064 6.524 1.114 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -9.545 5.466 -1.431 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -8.022 5.543 -0.567 1.00 0.00 H new ATOM 188 N ASP A 15 -9.844 3.211 -0.443 1.00 0.00 N ATOM 189 CA ASP A 15 -10.218 1.921 0.126 1.00 0.00 C ATOM 190 C ASP A 15 -9.016 1.232 0.760 1.00 0.00 C ATOM 191 O ASP A 15 -7.867 1.590 0.500 1.00 0.00 O ATOM 192 CB ASP A 15 -10.824 1.011 -0.949 1.00 0.00 C ATOM 193 CG ASP A 15 -12.310 1.260 -1.162 1.00 0.00 C ATOM 194 OD1 ASP A 15 -12.659 2.302 -1.743 1.00 0.00 O ATOM 195 OD2 ASP A 15 -13.132 0.407 -0.749 1.00 0.00 O ATOM 0 H ASP A 15 -9.905 3.251 -1.460 1.00 0.00 H new ATOM 0 HA ASP A 15 -10.963 2.106 0.900 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -10.296 1.166 -1.890 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -10.672 -0.030 -0.665 1.00 0.00 H new ATOM 200 N SER A 16 -9.285 0.234 1.584 1.00 0.00 N ATOM 201 CA SER A 16 -8.232 -0.515 2.245 1.00 0.00 C ATOM 202 C SER A 16 -7.632 -1.532 1.280 1.00 0.00 C ATOM 203 O SER A 16 -8.288 -1.958 0.336 1.00 0.00 O ATOM 204 CB SER A 16 -8.790 -1.217 3.480 1.00 0.00 C ATOM 205 OG SER A 16 -9.480 -0.298 4.310 1.00 0.00 O ATOM 0 H SER A 16 -10.229 -0.077 1.812 1.00 0.00 H new ATOM 0 HA SER A 16 -7.447 0.173 2.559 1.00 0.00 H new ATOM 0 HB2 SER A 16 -9.465 -2.017 3.176 1.00 0.00 H new ATOM 0 HB3 SER A 16 -7.977 -1.680 4.039 1.00 0.00 H new ATOM 0 HG SER A 16 -9.832 -0.767 5.095 1.00 0.00 H new ATOM 211 N CYS A 17 -6.384 -1.899 1.506 1.00 0.00 N ATOM 212 CA CYS A 17 -5.695 -2.854 0.646 1.00 0.00 C ATOM 213 C CYS A 17 -6.354 -4.230 0.703 1.00 0.00 C ATOM 214 O CYS A 17 -6.783 -4.672 1.770 1.00 0.00 O ATOM 215 CB CYS A 17 -4.236 -2.994 1.081 1.00 0.00 C ATOM 216 SG CYS A 17 -3.388 -1.413 1.407 1.00 0.00 S ATOM 0 H CYS A 17 -5.821 -1.550 2.282 1.00 0.00 H new ATOM 0 HA CYS A 17 -5.751 -2.476 -0.375 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.196 -3.606 1.982 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.689 -3.532 0.306 1.00 0.00 H new ATOM 221 N CYS A 18 -6.400 -4.919 -0.434 1.00 0.00 N ATOM 222 CA CYS A 18 -6.959 -6.261 -0.488 1.00 0.00 C ATOM 223 C CYS A 18 -6.088 -7.171 0.353 1.00 0.00 C ATOM 224 O CYS A 18 -4.876 -6.988 0.417 1.00 0.00 O ATOM 225 CB CYS A 18 -7.018 -6.803 -1.926 1.00 0.00 C ATOM 226 SG CYS A 18 -8.054 -5.850 -3.094 1.00 0.00 S ATOM 0 H CYS A 18 -6.057 -4.568 -1.328 1.00 0.00 H new ATOM 0 HA CYS A 18 -7.980 -6.227 -0.108 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.003 -6.844 -2.321 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -7.389 -7.827 -1.893 1.00 0.00 H new ATOM 231 N LYS A 19 -6.694 -8.131 1.013 1.00 0.00 N ATOM 232 CA LYS A 19 -5.941 -9.029 1.862 1.00 0.00 C ATOM 233 C LYS A 19 -5.210 -10.078 1.031 1.00 0.00 C ATOM 234 O LYS A 19 -5.718 -10.545 0.003 1.00 0.00 O ATOM 235 CB LYS A 19 -6.860 -9.713 2.884 1.00 0.00 C ATOM 236 CG LYS A 19 -7.728 -10.834 2.314 1.00 0.00 C ATOM 237 CD LYS A 19 -8.763 -10.321 1.323 1.00 0.00 C ATOM 238 CE LYS A 19 -9.228 -11.424 0.386 1.00 0.00 C ATOM 239 NZ LYS A 19 -8.116 -11.932 -0.470 1.00 0.00 N ATOM 0 H LYS A 19 -7.698 -8.311 0.980 1.00 0.00 H new ATOM 0 HA LYS A 19 -5.202 -8.436 2.401 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -6.247 -10.120 3.688 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -7.510 -8.960 3.329 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -7.091 -11.568 1.822 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -8.235 -11.348 3.131 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -9.618 -9.917 1.864 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -8.338 -9.503 0.742 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -9.641 -12.246 0.970 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -10.031 -11.048 -0.248 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -8.389 -11.864 -1.471 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -7.262 -11.362 -0.305 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -7.920 -12.925 -0.232 1.00 0.00 H new ATOM 253 N PRO A 20 -3.996 -10.440 1.462 1.00 0.00 N ATOM 254 CA PRO A 20 -3.386 -9.901 2.666 1.00 0.00 C ATOM 255 C PRO A 20 -2.311 -8.835 2.396 1.00 0.00 C ATOM 256 O PRO A 20 -1.313 -8.770 3.117 1.00 0.00 O ATOM 257 CB PRO A 20 -2.739 -11.159 3.238 1.00 0.00 C ATOM 258 CG PRO A 20 -2.337 -11.970 2.033 1.00 0.00 C ATOM 259 CD PRO A 20 -3.109 -11.427 0.844 1.00 0.00 C ATOM 0 HA PRO A 20 -4.103 -9.389 3.308 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -1.875 -10.913 3.855 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -3.436 -11.709 3.870 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -1.263 -11.895 1.860 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -2.562 -13.025 2.188 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -2.449 -10.972 0.106 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -3.668 -12.210 0.332 1.00 0.00 H new ATOM 267 N TYR A 21 -2.504 -8.012 1.369 1.00 0.00 N ATOM 268 CA TYR A 21 -1.533 -6.970 1.034 1.00 0.00 C ATOM 269 C TYR A 21 -1.474 -5.899 2.114 1.00 0.00 C ATOM 270 O TYR A 21 -2.457 -5.634 2.806 1.00 0.00 O ATOM 271 CB TYR A 21 -1.828 -6.329 -0.328 1.00 0.00 C ATOM 272 CG TYR A 21 -1.829 -7.317 -1.475 1.00 0.00 C ATOM 273 CD1 TYR A 21 -2.928 -8.128 -1.739 1.00 0.00 C ATOM 274 CD2 TYR A 21 -0.721 -7.435 -2.294 1.00 0.00 C ATOM 275 CE1 TYR A 21 -2.913 -9.028 -2.789 1.00 0.00 C ATOM 276 CE2 TYR A 21 -0.697 -8.329 -3.340 1.00 0.00 C ATOM 277 CZ TYR A 21 -1.792 -9.123 -3.587 1.00 0.00 C ATOM 278 OH TYR A 21 -1.763 -10.013 -4.634 1.00 0.00 O ATOM 0 H TYR A 21 -3.319 -8.044 0.756 1.00 0.00 H new ATOM 0 HA TYR A 21 -0.560 -7.457 0.974 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -2.798 -5.834 -0.285 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -1.085 -5.557 -0.525 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -3.806 -8.054 -1.115 1.00 0.00 H new ATOM 0 HD2 TYR A 21 0.143 -6.813 -2.109 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -3.773 -9.652 -2.983 1.00 0.00 H new ATOM 0 HE2 TYR A 21 0.180 -8.407 -3.965 1.00 0.00 H new ATOM 0 HH TYR A 21 -0.987 -9.825 -5.202 1.00 0.00 H new ATOM 288 N LEU A 22 -0.305 -5.300 2.257 1.00 0.00 N ATOM 289 CA LEU A 22 -0.084 -4.269 3.256 1.00 0.00 C ATOM 290 C LEU A 22 0.448 -2.996 2.604 1.00 0.00 C ATOM 291 O LEU A 22 1.360 -3.051 1.778 1.00 0.00 O ATOM 292 CB LEU A 22 0.919 -4.783 4.294 1.00 0.00 C ATOM 293 CG LEU A 22 1.268 -3.808 5.418 1.00 0.00 C ATOM 294 CD1 LEU A 22 0.079 -3.614 6.343 1.00 0.00 C ATOM 295 CD2 LEU A 22 2.478 -4.304 6.195 1.00 0.00 C ATOM 0 H LEU A 22 0.514 -5.513 1.687 1.00 0.00 H new ATOM 0 HA LEU A 22 -1.031 -4.034 3.743 1.00 0.00 H new ATOM 0 HB2 LEU A 22 0.518 -5.694 4.739 1.00 0.00 H new ATOM 0 HB3 LEU A 22 1.839 -5.058 3.778 1.00 0.00 H new ATOM 0 HG LEU A 22 1.517 -2.844 4.975 1.00 0.00 H new ATOM 0 HD11 LEU A 22 0.346 -2.917 7.137 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -0.762 -3.214 5.776 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -0.202 -4.572 6.780 1.00 0.00 H new ATOM 0 HD21 LEU A 22 2.713 -3.598 6.992 1.00 0.00 H new ATOM 0 HD22 LEU A 22 2.257 -5.280 6.628 1.00 0.00 H new ATOM 0 HD23 LEU A 22 3.332 -4.390 5.523 1.00 0.00 H new ATOM 307 N CYS A 23 -0.111 -1.852 2.982 1.00 0.00 N ATOM 308 CA CYS A 23 0.341 -0.583 2.431 1.00 0.00 C ATOM 309 C CYS A 23 1.676 -0.211 3.055 1.00 0.00 C ATOM 310 O CYS A 23 1.799 -0.113 4.276 1.00 0.00 O ATOM 311 CB CYS A 23 -0.688 0.530 2.655 1.00 0.00 C ATOM 312 SG CYS A 23 -0.392 2.006 1.624 1.00 0.00 S ATOM 0 H CYS A 23 -0.869 -1.778 3.660 1.00 0.00 H new ATOM 0 HA CYS A 23 0.461 -0.697 1.354 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.684 0.142 2.444 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.675 0.821 3.705 1.00 0.00 H new ATOM 317 N SER A 24 2.674 -0.025 2.214 1.00 0.00 N ATOM 318 CA SER A 24 4.003 0.316 2.673 1.00 0.00 C ATOM 319 C SER A 24 4.499 1.571 1.966 1.00 0.00 C ATOM 320 O SER A 24 4.431 1.672 0.744 1.00 0.00 O ATOM 321 CB SER A 24 4.940 -0.869 2.432 1.00 0.00 C ATOM 322 OG SER A 24 4.605 -1.541 1.232 1.00 0.00 O ATOM 0 H SER A 24 2.587 -0.106 1.201 1.00 0.00 H new ATOM 0 HA SER A 24 3.981 0.528 3.742 1.00 0.00 H new ATOM 0 HB2 SER A 24 5.971 -0.518 2.382 1.00 0.00 H new ATOM 0 HB3 SER A 24 4.880 -1.562 3.271 1.00 0.00 H new ATOM 0 HG SER A 24 4.805 -2.496 1.325 1.00 0.00 H new ATOM 328 N CYS A 25 4.971 2.528 2.747 1.00 0.00 N ATOM 329 CA CYS A 25 5.458 3.788 2.211 1.00 0.00 C ATOM 330 C CYS A 25 6.982 3.807 2.206 1.00 0.00 C ATOM 331 O CYS A 25 7.608 4.434 3.060 1.00 0.00 O ATOM 332 CB CYS A 25 4.915 4.955 3.039 1.00 0.00 C ATOM 333 SG CYS A 25 4.259 6.338 2.050 1.00 0.00 S ATOM 0 H CYS A 25 5.027 2.455 3.763 1.00 0.00 H new ATOM 0 HA CYS A 25 5.107 3.892 1.184 1.00 0.00 H new ATOM 0 HB2 CYS A 25 4.125 4.585 3.692 1.00 0.00 H new ATOM 0 HB3 CYS A 25 5.711 5.330 3.682 1.00 0.00 H new ATOM 338 N ILE A 26 7.571 3.108 1.249 1.00 0.00 N ATOM 339 CA ILE A 26 9.023 3.047 1.138 1.00 0.00 C ATOM 340 C ILE A 26 9.564 4.242 0.353 1.00 0.00 C ATOM 341 O ILE A 26 8.853 5.213 0.107 1.00 0.00 O ATOM 342 CB ILE A 26 9.521 1.718 0.505 1.00 0.00 C ATOM 343 CG1 ILE A 26 8.842 1.425 -0.846 1.00 0.00 C ATOM 344 CG2 ILE A 26 9.309 0.562 1.474 1.00 0.00 C ATOM 345 CD1 ILE A 26 7.466 0.791 -0.738 1.00 0.00 C ATOM 0 H ILE A 26 7.069 2.575 0.538 1.00 0.00 H new ATOM 0 HA ILE A 26 9.411 3.085 2.156 1.00 0.00 H new ATOM 0 HB ILE A 26 10.587 1.829 0.308 1.00 0.00 H new ATOM 0 HG12 ILE A 26 8.755 2.357 -1.404 1.00 0.00 H new ATOM 0 HG13 ILE A 26 9.487 0.765 -1.426 1.00 0.00 H new ATOM 0 HG21 ILE A 26 9.662 -0.364 1.019 1.00 0.00 H new ATOM 0 HG22 ILE A 26 9.866 0.750 2.392 1.00 0.00 H new ATOM 0 HG23 ILE A 26 8.248 0.471 1.705 1.00 0.00 H new ATOM 0 HD11 ILE A 26 7.064 0.621 -1.737 1.00 0.00 H new ATOM 0 HD12 ILE A 26 7.544 -0.160 -0.211 1.00 0.00 H new ATOM 0 HD13 ILE A 26 6.801 1.457 -0.188 1.00 0.00 H new ATOM 357 N PHE A 27 10.836 4.178 -0.007 1.00 0.00 N ATOM 358 CA PHE A 27 11.484 5.264 -0.736 1.00 0.00 C ATOM 359 C PHE A 27 11.255 5.156 -2.241 1.00 0.00 C ATOM 360 O PHE A 27 10.869 6.123 -2.892 1.00 0.00 O ATOM 361 CB PHE A 27 12.988 5.267 -0.456 1.00 0.00 C ATOM 362 CG PHE A 27 13.356 5.615 0.964 1.00 0.00 C ATOM 363 CD1 PHE A 27 12.964 4.811 2.023 1.00 0.00 C ATOM 364 CD2 PHE A 27 14.106 6.749 1.233 1.00 0.00 C ATOM 365 CE1 PHE A 27 13.310 5.132 3.321 1.00 0.00 C ATOM 366 CE2 PHE A 27 14.456 7.074 2.529 1.00 0.00 C ATOM 367 CZ PHE A 27 14.057 6.264 3.575 1.00 0.00 C ATOM 0 H PHE A 27 11.444 3.384 0.193 1.00 0.00 H new ATOM 0 HA PHE A 27 11.038 6.196 -0.388 1.00 0.00 H new ATOM 0 HB2 PHE A 27 13.391 4.282 -0.692 1.00 0.00 H new ATOM 0 HB3 PHE A 27 13.469 5.978 -1.128 1.00 0.00 H new ATOM 0 HD1 PHE A 27 12.381 3.923 1.831 1.00 0.00 H new ATOM 0 HD2 PHE A 27 14.420 7.386 0.420 1.00 0.00 H new ATOM 0 HE1 PHE A 27 12.996 4.497 4.137 1.00 0.00 H new ATOM 0 HE2 PHE A 27 15.041 7.960 2.725 1.00 0.00 H new ATOM 0 HZ PHE A 27 14.329 6.516 4.589 1.00 0.00 H new ATOM 377 N PHE A 28 11.523 3.975 -2.789 1.00 0.00 N ATOM 378 CA PHE A 28 11.375 3.732 -4.225 1.00 0.00 C ATOM 379 C PHE A 28 9.913 3.794 -4.655 1.00 0.00 C ATOM 380 O PHE A 28 9.604 4.100 -5.805 1.00 0.00 O ATOM 381 CB PHE A 28 11.975 2.374 -4.607 1.00 0.00 C ATOM 382 CG PHE A 28 13.480 2.328 -4.550 1.00 0.00 C ATOM 383 CD1 PHE A 28 14.161 2.628 -3.379 1.00 0.00 C ATOM 384 CD2 PHE A 28 14.213 1.977 -5.672 1.00 0.00 C ATOM 385 CE1 PHE A 28 15.541 2.581 -3.331 1.00 0.00 C ATOM 386 CE2 PHE A 28 15.594 1.927 -5.630 1.00 0.00 C ATOM 387 CZ PHE A 28 16.258 2.229 -4.458 1.00 0.00 C ATOM 0 H PHE A 28 11.846 3.165 -2.259 1.00 0.00 H new ATOM 0 HA PHE A 28 11.916 4.521 -4.747 1.00 0.00 H new ATOM 0 HB2 PHE A 28 11.573 1.611 -3.940 1.00 0.00 H new ATOM 0 HB3 PHE A 28 11.652 2.117 -5.616 1.00 0.00 H new ATOM 0 HD1 PHE A 28 13.606 2.902 -2.494 1.00 0.00 H new ATOM 0 HD2 PHE A 28 13.699 1.739 -6.592 1.00 0.00 H new ATOM 0 HE1 PHE A 28 16.059 2.819 -2.413 1.00 0.00 H new ATOM 0 HE2 PHE A 28 16.152 1.652 -6.513 1.00 0.00 H new ATOM 0 HZ PHE A 28 17.337 2.190 -4.422 1.00 0.00 H new ATOM 397 N TYR A 29 9.023 3.506 -3.723 1.00 0.00 N ATOM 398 CA TYR A 29 7.590 3.534 -3.990 1.00 0.00 C ATOM 399 C TYR A 29 6.880 4.203 -2.828 1.00 0.00 C ATOM 400 O TYR A 29 7.224 3.951 -1.678 1.00 0.00 O ATOM 401 CB TYR A 29 7.020 2.120 -4.173 1.00 0.00 C ATOM 402 CG TYR A 29 7.574 1.354 -5.355 1.00 0.00 C ATOM 403 CD1 TYR A 29 8.805 0.714 -5.284 1.00 0.00 C ATOM 404 CD2 TYR A 29 6.851 1.254 -6.537 1.00 0.00 C ATOM 405 CE1 TYR A 29 9.303 0.001 -6.356 1.00 0.00 C ATOM 406 CE2 TYR A 29 7.340 0.539 -7.613 1.00 0.00 C ATOM 407 CZ TYR A 29 8.566 -0.083 -7.519 1.00 0.00 C ATOM 408 OH TYR A 29 9.055 -0.799 -8.585 1.00 0.00 O ATOM 0 H TYR A 29 9.266 3.248 -2.767 1.00 0.00 H new ATOM 0 HA TYR A 29 7.430 4.090 -4.914 1.00 0.00 H new ATOM 0 HB2 TYR A 29 7.212 1.547 -3.266 1.00 0.00 H new ATOM 0 HB3 TYR A 29 5.938 2.192 -4.281 1.00 0.00 H new ATOM 0 HD1 TYR A 29 9.383 0.775 -4.374 1.00 0.00 H new ATOM 0 HD2 TYR A 29 5.891 1.743 -6.616 1.00 0.00 H new ATOM 0 HE1 TYR A 29 10.263 -0.488 -6.285 1.00 0.00 H new ATOM 0 HE2 TYR A 29 6.764 0.468 -8.524 1.00 0.00 H new ATOM 0 HH TYR A 29 8.415 -0.760 -9.326 1.00 0.00 H new ATOM 418 N PRO A 30 5.889 5.060 -3.103 1.00 0.00 N ATOM 419 CA PRO A 30 5.141 5.753 -2.051 1.00 0.00 C ATOM 420 C PRO A 30 4.290 4.792 -1.217 1.00 0.00 C ATOM 421 O PRO A 30 4.554 3.590 -1.181 1.00 0.00 O ATOM 422 CB PRO A 30 4.258 6.740 -2.823 1.00 0.00 C ATOM 423 CG PRO A 30 4.145 6.173 -4.196 1.00 0.00 C ATOM 424 CD PRO A 30 5.419 5.418 -4.452 1.00 0.00 C ATOM 0 HA PRO A 30 5.801 6.238 -1.332 1.00 0.00 H new ATOM 0 HB2 PRO A 30 3.278 6.840 -2.356 1.00 0.00 H new ATOM 0 HB3 PRO A 30 4.704 7.734 -2.843 1.00 0.00 H new ATOM 0 HG2 PRO A 30 3.281 5.513 -4.273 1.00 0.00 H new ATOM 0 HG3 PRO A 30 4.009 6.965 -4.933 1.00 0.00 H new ATOM 0 HD2 PRO A 30 5.244 4.533 -5.063 1.00 0.00 H new ATOM 0 HD3 PRO A 30 6.149 6.031 -4.981 1.00 0.00 H new ATOM 432 N CYS A 31 3.274 5.325 -0.550 1.00 0.00 N ATOM 433 CA CYS A 31 2.383 4.522 0.285 1.00 0.00 C ATOM 434 C CYS A 31 1.535 3.586 -0.564 1.00 0.00 C ATOM 435 O CYS A 31 0.362 3.858 -0.814 1.00 0.00 O ATOM 436 CB CYS A 31 1.464 5.423 1.113 1.00 0.00 C ATOM 437 SG CYS A 31 2.271 6.340 2.478 1.00 0.00 S ATOM 0 H CYS A 31 3.044 6.318 -0.570 1.00 0.00 H new ATOM 0 HA CYS A 31 3.006 3.927 0.953 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.993 6.144 0.444 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.667 4.810 1.533 1.00 0.00 H new ATOM 442 N SER A 32 2.129 2.500 -1.023 1.00 0.00 N ATOM 443 CA SER A 32 1.421 1.558 -1.865 1.00 0.00 C ATOM 444 C SER A 32 1.239 0.201 -1.203 1.00 0.00 C ATOM 445 O SER A 32 2.145 -0.312 -0.542 1.00 0.00 O ATOM 446 CB SER A 32 2.174 1.389 -3.188 1.00 0.00 C ATOM 447 OG SER A 32 3.578 1.337 -2.969 1.00 0.00 O ATOM 0 H SER A 32 3.098 2.250 -0.827 1.00 0.00 H new ATOM 0 HA SER A 32 0.426 1.965 -2.042 1.00 0.00 H new ATOM 0 HB2 SER A 32 1.845 0.476 -3.684 1.00 0.00 H new ATOM 0 HB3 SER A 32 1.936 2.218 -3.855 1.00 0.00 H new ATOM 0 HG SER A 32 4.039 1.227 -3.827 1.00 0.00 H new ATOM 453 N CYS A 33 0.076 -0.398 -1.421 1.00 0.00 N ATOM 454 CA CYS A 33 -0.209 -1.718 -0.903 1.00 0.00 C ATOM 455 C CYS A 33 0.609 -2.700 -1.701 1.00 0.00 C ATOM 456 O CYS A 33 0.446 -2.790 -2.921 1.00 0.00 O ATOM 457 CB CYS A 33 -1.695 -2.072 -1.028 1.00 0.00 C ATOM 458 SG CYS A 33 -2.831 -0.777 -0.435 1.00 0.00 S ATOM 0 H CYS A 33 -0.686 0.017 -1.957 1.00 0.00 H new ATOM 0 HA CYS A 33 0.042 -1.751 0.157 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.919 -2.283 -2.074 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.886 -2.989 -0.470 1.00 0.00 H new ATOM 463 N ARG A 34 1.493 -3.407 -1.020 1.00 0.00 N ATOM 464 CA ARG A 34 2.358 -4.386 -1.653 1.00 0.00 C ATOM 465 C ARG A 34 2.100 -5.731 -0.993 1.00 0.00 C ATOM 466 O ARG A 34 1.524 -5.773 0.098 1.00 0.00 O ATOM 467 CB ARG A 34 3.844 -3.999 -1.506 1.00 0.00 C ATOM 468 CG ARG A 34 4.141 -2.508 -1.656 1.00 0.00 C ATOM 469 CD ARG A 34 3.640 -1.929 -2.976 1.00 0.00 C ATOM 470 NE ARG A 34 4.312 -2.496 -4.147 1.00 0.00 N ATOM 471 CZ ARG A 34 5.607 -2.325 -4.435 1.00 0.00 C ATOM 472 NH1 ARG A 34 6.367 -1.545 -3.670 1.00 0.00 N ATOM 473 NH2 ARG A 34 6.133 -2.915 -5.506 1.00 0.00 N ATOM 0 H ARG A 34 1.631 -3.319 -0.013 1.00 0.00 H new ATOM 0 HA ARG A 34 2.139 -4.431 -2.720 1.00 0.00 H new ATOM 0 HB2 ARG A 34 4.194 -4.327 -0.527 1.00 0.00 H new ATOM 0 HB3 ARG A 34 4.422 -4.546 -2.251 1.00 0.00 H new ATOM 0 HG2 ARG A 34 3.680 -1.967 -0.830 1.00 0.00 H new ATOM 0 HG3 ARG A 34 5.217 -2.348 -1.581 1.00 0.00 H new ATOM 0 HD2 ARG A 34 2.568 -2.106 -3.059 1.00 0.00 H new ATOM 0 HD3 ARG A 34 3.785 -0.849 -2.970 1.00 0.00 H new ATOM 0 HE ARG A 34 3.754 -3.061 -4.787 1.00 0.00 H new ATOM 0 HH11 ARG A 34 5.962 -1.075 -2.860 1.00 0.00 H new ATOM 0 HH12 ARG A 34 7.354 -1.417 -3.893 1.00 0.00 H new ATOM 0 HH21 ARG A 34 5.549 -3.497 -6.106 1.00 0.00 H new ATOM 0 HH22 ARG A 34 7.120 -2.785 -5.726 1.00 0.00 H new ATOM 487 N PRO A 35 2.497 -6.841 -1.632 1.00 0.00 N ATOM 488 CA PRO A 35 2.289 -8.179 -1.077 1.00 0.00 C ATOM 489 C PRO A 35 2.789 -8.289 0.358 1.00 0.00 C ATOM 490 O PRO A 35 3.707 -7.573 0.765 1.00 0.00 O ATOM 491 CB PRO A 35 3.106 -9.092 -1.989 1.00 0.00 C ATOM 492 CG PRO A 35 3.246 -8.349 -3.273 1.00 0.00 C ATOM 493 CD PRO A 35 3.168 -6.882 -2.943 1.00 0.00 C ATOM 0 HA PRO A 35 1.230 -8.436 -1.041 1.00 0.00 H new ATOM 0 HB2 PRO A 35 4.081 -9.311 -1.554 1.00 0.00 H new ATOM 0 HB3 PRO A 35 2.603 -10.047 -2.141 1.00 0.00 H new ATOM 0 HG2 PRO A 35 4.195 -8.586 -3.754 1.00 0.00 H new ATOM 0 HG3 PRO A 35 2.456 -8.630 -3.969 1.00 0.00 H new ATOM 0 HD2 PRO A 35 4.159 -6.431 -2.897 1.00 0.00 H new ATOM 0 HD3 PRO A 35 2.603 -6.334 -3.697 1.00 0.00 H new ATOM 501 N LYS A 36 2.189 -9.179 1.126 1.00 0.00 N ATOM 502 CA LYS A 36 2.590 -9.359 2.506 1.00 0.00 C ATOM 503 C LYS A 36 3.874 -10.168 2.535 1.00 0.00 C ATOM 504 O LYS A 36 3.879 -11.355 2.215 1.00 0.00 O ATOM 505 CB LYS A 36 1.483 -10.068 3.287 1.00 0.00 C ATOM 506 CG LYS A 36 1.652 -10.002 4.797 1.00 0.00 C ATOM 507 CD LYS A 36 1.627 -8.566 5.295 1.00 0.00 C ATOM 508 CE LYS A 36 1.578 -8.500 6.812 1.00 0.00 C ATOM 509 NZ LYS A 36 0.327 -9.099 7.352 1.00 0.00 N ATOM 0 H LYS A 36 1.427 -9.784 0.819 1.00 0.00 H new ATOM 0 HA LYS A 36 2.762 -8.390 2.976 1.00 0.00 H new ATOM 0 HB2 LYS A 36 0.523 -9.626 3.019 1.00 0.00 H new ATOM 0 HB3 LYS A 36 1.449 -11.114 2.981 1.00 0.00 H new ATOM 0 HG2 LYS A 36 0.856 -10.570 5.279 1.00 0.00 H new ATOM 0 HG3 LYS A 36 2.594 -10.471 5.080 1.00 0.00 H new ATOM 0 HD2 LYS A 36 2.512 -8.041 4.936 1.00 0.00 H new ATOM 0 HD3 LYS A 36 0.760 -8.052 4.880 1.00 0.00 H new ATOM 0 HE2 LYS A 36 2.440 -9.023 7.226 1.00 0.00 H new ATOM 0 HE3 LYS A 36 1.651 -7.461 7.133 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 0.171 -8.761 8.323 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -0.478 -8.819 6.755 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 0.412 -10.136 7.355 1.00 0.00 H new ATOM 523 N GLY A 37 4.962 -9.494 2.870 1.00 0.00 N ATOM 524 CA GLY A 37 6.258 -10.136 2.876 1.00 0.00 C ATOM 525 C GLY A 37 6.910 -10.002 1.517 1.00 0.00 C ATOM 526 O GLY A 37 7.397 -10.979 0.951 1.00 0.00 O ATOM 0 H GLY A 37 4.970 -8.510 3.139 1.00 0.00 H new ATOM 0 HA2 GLY A 37 6.893 -9.685 3.639 1.00 0.00 H new ATOM 0 HA3 GLY A 37 6.150 -11.189 3.134 1.00 0.00 H new ATOM 530 N TRP A 38 6.880 -8.777 0.998 1.00 0.00 N ATOM 531 CA TRP A 38 7.441 -8.463 -0.310 1.00 0.00 C ATOM 532 C TRP A 38 8.966 -8.569 -0.289 1.00 0.00 C ATOM 533 O TRP A 38 9.547 -8.530 0.819 1.00 0.00 O ATOM 534 CB TRP A 38 7.000 -7.048 -0.737 1.00 0.00 C ATOM 535 CG TRP A 38 7.645 -5.942 0.057 1.00 0.00 C ATOM 536 CD1 TRP A 38 8.881 -5.408 -0.154 1.00 0.00 C ATOM 537 CD2 TRP A 38 7.100 -5.250 1.192 1.00 0.00 C ATOM 538 NE1 TRP A 38 9.144 -4.432 0.774 1.00 0.00 N ATOM 539 CE2 TRP A 38 8.068 -4.316 1.612 1.00 0.00 C ATOM 540 CE3 TRP A 38 5.894 -5.325 1.894 1.00 0.00 C ATOM 541 CZ2 TRP A 38 7.868 -3.472 2.701 1.00 0.00 C ATOM 542 CZ3 TRP A 38 5.696 -4.487 2.974 1.00 0.00 C ATOM 543 CH2 TRP A 38 6.680 -3.571 3.368 1.00 0.00 C ATOM 544 OXT TRP A 38 9.566 -8.675 -1.378 1.00 0.00 O ATOM 0 H TRP A 38 6.466 -7.975 1.474 1.00 0.00 H new ATOM 0 HA TRP A 38 7.068 -9.186 -1.035 1.00 0.00 H new ATOM 0 HB2 TRP A 38 7.234 -6.908 -1.792 1.00 0.00 H new ATOM 0 HB3 TRP A 38 5.917 -6.970 -0.637 1.00 0.00 H new ATOM 0 HD1 TRP A 38 9.557 -5.710 -0.940 1.00 0.00 H new ATOM 0 HE1 TRP A 38 10.002 -3.883 0.830 1.00 0.00 H new ATOM 0 HE3 TRP A 38 5.129 -6.027 1.597 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 8.625 -2.765 3.007 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 4.768 -4.539 3.524 1.00 0.00 H new ATOM 0 HH2 TRP A 38 6.495 -2.930 4.217 1.00 0.00 H new TER 555 TRP A 38