USER MOD reduce.3.24.130724 H: found=0, std=0, add=155, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 153 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 Set 1.1: A 7 THR OG1 : rot -41:sc= 1.24 USER MOD Set 1.2: A 9 SER OG : rot 76:sc= 1.11 USER MOD Set 1.3: A 13 LYS NZ :NH3+ 159:sc= -1.09! (180deg=-2.21!) USER MOD Single : A 1 LEU N :NH3+ 174:sc= 2.29 (180deg=1.84) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 7.877 7.721 -3.451 1.00 0.00 N ATOM 2 CA LEU A 1 8.889 6.676 -3.438 1.00 0.00 C ATOM 3 C LEU A 1 8.385 5.569 -4.340 1.00 0.00 C ATOM 4 O LEU A 1 7.250 5.637 -4.793 1.00 0.00 O ATOM 5 CB LEU A 1 9.109 6.174 -1.987 1.00 0.00 C ATOM 6 CG LEU A 1 10.218 5.133 -1.754 1.00 0.00 C ATOM 7 CD1 LEU A 1 11.587 5.698 -2.115 1.00 0.00 C ATOM 8 CD2 LEU A 1 10.200 4.651 -0.312 1.00 0.00 C ATOM 0 H1 LEU A 1 8.132 8.460 -2.765 1.00 0.00 H new ATOM 0 H2 LEU A 1 7.820 8.137 -4.402 1.00 0.00 H new ATOM 0 H3 LEU A 1 6.955 7.314 -3.195 1.00 0.00 H new ATOM 0 HA LEU A 1 9.851 7.041 -3.797 1.00 0.00 H new ATOM 0 HB2 LEU A 1 9.324 7.040 -1.361 1.00 0.00 H new ATOM 0 HB3 LEU A 1 8.170 5.750 -1.632 1.00 0.00 H new ATOM 0 HG LEU A 1 10.025 4.282 -2.407 1.00 0.00 H new ATOM 0 HD11 LEU A 1 12.351 4.940 -1.940 1.00 0.00 H new ATOM 0 HD12 LEU A 1 11.596 5.987 -3.166 1.00 0.00 H new ATOM 0 HD13 LEU A 1 11.794 6.572 -1.497 1.00 0.00 H new ATOM 0 HD21 LEU A 1 10.991 3.915 -0.164 1.00 0.00 H new ATOM 0 HD22 LEU A 1 10.362 5.497 0.356 1.00 0.00 H new ATOM 0 HD23 LEU A 1 9.235 4.195 -0.093 1.00 0.00 H new ATOM 20 N VAL A 2 9.201 4.585 -4.622 1.00 0.00 N ATOM 21 CA VAL A 2 8.785 3.475 -5.438 1.00 0.00 C ATOM 22 C VAL A 2 8.611 2.243 -4.567 1.00 0.00 C ATOM 23 O VAL A 2 9.416 2.000 -3.667 1.00 0.00 O ATOM 24 CB VAL A 2 9.780 3.190 -6.609 1.00 0.00 C ATOM 25 CG1 VAL A 2 9.782 4.343 -7.602 1.00 0.00 C ATOM 26 CG2 VAL A 2 11.200 2.942 -6.094 1.00 0.00 C ATOM 0 H VAL A 2 10.166 4.531 -4.295 1.00 0.00 H new ATOM 0 HA VAL A 2 7.832 3.736 -5.898 1.00 0.00 H new ATOM 0 HB VAL A 2 9.440 2.285 -7.113 1.00 0.00 H new ATOM 0 HG11 VAL A 2 10.481 4.126 -8.410 1.00 0.00 H new ATOM 0 HG12 VAL A 2 8.781 4.471 -8.013 1.00 0.00 H new ATOM 0 HG13 VAL A 2 10.086 5.259 -7.095 1.00 0.00 H new ATOM 0 HG21 VAL A 2 11.864 2.747 -6.936 1.00 0.00 H new ATOM 0 HG22 VAL A 2 11.549 3.821 -5.552 1.00 0.00 H new ATOM 0 HG23 VAL A 2 11.200 2.081 -5.426 1.00 0.00 H new ATOM 36 N ARG A 3 7.542 1.516 -4.789 1.00 0.00 N ATOM 37 CA ARG A 3 7.250 0.311 -4.049 1.00 0.00 C ATOM 38 C ARG A 3 6.219 -0.486 -4.823 1.00 0.00 C ATOM 39 O ARG A 3 5.162 0.035 -5.158 1.00 0.00 O ATOM 40 CB ARG A 3 6.746 0.653 -2.632 1.00 0.00 C ATOM 41 CG ARG A 3 6.452 -0.550 -1.754 1.00 0.00 C ATOM 42 CD ARG A 3 6.099 -0.132 -0.328 1.00 0.00 C ATOM 43 NE ARG A 3 4.931 0.778 -0.258 1.00 0.00 N ATOM 44 CZ ARG A 3 4.318 1.153 0.882 1.00 0.00 C ATOM 45 NH1 ARG A 3 4.697 0.619 2.050 1.00 0.00 N ATOM 46 NH2 ARG A 3 3.324 2.047 0.856 1.00 0.00 N ATOM 0 H ARG A 3 6.843 1.746 -5.495 1.00 0.00 H new ATOM 0 HA ARG A 3 8.155 -0.285 -3.932 1.00 0.00 H new ATOM 0 HB2 ARG A 3 7.492 1.274 -2.136 1.00 0.00 H new ATOM 0 HB3 ARG A 3 5.840 1.252 -2.719 1.00 0.00 H new ATOM 0 HG2 ARG A 3 5.627 -1.120 -2.181 1.00 0.00 H new ATOM 0 HG3 ARG A 3 7.320 -1.209 -1.736 1.00 0.00 H new ATOM 0 HD2 ARG A 3 5.893 -1.023 0.264 1.00 0.00 H new ATOM 0 HD3 ARG A 3 6.961 0.359 0.124 1.00 0.00 H new ATOM 0 HE ARG A 3 4.565 1.147 -1.136 1.00 0.00 H new ATOM 0 HH11 ARG A 3 5.448 -0.070 2.076 1.00 0.00 H new ATOM 0 HH12 ARG A 3 4.234 0.902 2.914 1.00 0.00 H new ATOM 0 HH21 ARG A 3 3.024 2.451 -0.031 1.00 0.00 H new ATOM 0 HH22 ARG A 3 2.865 2.325 1.724 1.00 0.00 H new ATOM 60 N GLY A 4 6.544 -1.717 -5.133 1.00 0.00 N ATOM 61 CA GLY A 4 5.659 -2.539 -5.919 1.00 0.00 C ATOM 62 C GLY A 4 4.656 -3.283 -5.073 1.00 0.00 C ATOM 63 O GLY A 4 4.919 -4.390 -4.623 1.00 0.00 O ATOM 0 H GLY A 4 7.414 -2.171 -4.853 1.00 0.00 H new ATOM 0 HA2 GLY A 4 5.130 -1.913 -6.638 1.00 0.00 H new ATOM 0 HA3 GLY A 4 6.248 -3.255 -6.493 1.00 0.00 H new ATOM 67 N CYS A 5 3.541 -2.660 -4.819 1.00 0.00 N ATOM 68 CA CYS A 5 2.472 -3.269 -4.095 1.00 0.00 C ATOM 69 C CYS A 5 1.133 -2.806 -4.614 1.00 0.00 C ATOM 70 O CYS A 5 1.040 -1.832 -5.378 1.00 0.00 O ATOM 71 CB CYS A 5 2.620 -3.063 -2.580 1.00 0.00 C ATOM 72 SG CYS A 5 3.099 -1.381 -1.992 1.00 0.00 S ATOM 0 H CYS A 5 3.350 -1.703 -5.114 1.00 0.00 H new ATOM 0 HA CYS A 5 2.524 -4.345 -4.263 1.00 0.00 H new ATOM 0 HB2 CYS A 5 1.672 -3.326 -2.111 1.00 0.00 H new ATOM 0 HB3 CYS A 5 3.364 -3.771 -2.215 1.00 0.00 H new ATOM 77 N TRP A 6 0.112 -3.495 -4.225 1.00 0.00 N ATOM 78 CA TRP A 6 -1.199 -3.237 -4.688 1.00 0.00 C ATOM 79 C TRP A 6 -2.179 -3.649 -3.594 1.00 0.00 C ATOM 80 O TRP A 6 -1.952 -4.654 -2.911 1.00 0.00 O ATOM 81 CB TRP A 6 -1.335 -3.950 -6.056 1.00 0.00 C ATOM 82 CG TRP A 6 -2.525 -4.792 -6.308 1.00 0.00 C ATOM 83 CD1 TRP A 6 -2.678 -6.095 -5.968 1.00 0.00 C ATOM 84 CD2 TRP A 6 -3.684 -4.414 -7.022 1.00 0.00 C ATOM 85 NE1 TRP A 6 -3.894 -6.551 -6.421 1.00 0.00 N ATOM 86 CE2 TRP A 6 -4.531 -5.525 -7.073 1.00 0.00 C ATOM 87 CE3 TRP A 6 -4.086 -3.234 -7.612 1.00 0.00 C ATOM 88 CZ2 TRP A 6 -5.767 -5.482 -7.708 1.00 0.00 C ATOM 89 CZ3 TRP A 6 -5.298 -3.172 -8.232 1.00 0.00 C ATOM 90 CH2 TRP A 6 -6.138 -4.289 -8.281 1.00 0.00 C ATOM 0 H TRP A 6 0.174 -4.268 -3.562 1.00 0.00 H new ATOM 0 HA TRP A 6 -1.425 -2.187 -4.873 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -1.303 -3.184 -6.831 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -0.453 -4.577 -6.190 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -1.955 -6.685 -5.424 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -4.261 -7.494 -6.294 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -3.445 -2.365 -7.583 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -6.409 -6.350 -7.749 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -5.614 -2.247 -8.692 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -7.094 -4.213 -8.777 1.00 0.00 H new ATOM 101 N THR A 7 -3.216 -2.855 -3.374 1.00 0.00 N ATOM 102 CA THR A 7 -4.087 -3.087 -2.257 1.00 0.00 C ATOM 103 C THR A 7 -5.209 -4.023 -2.638 1.00 0.00 C ATOM 104 O THR A 7 -6.038 -3.711 -3.518 1.00 0.00 O ATOM 105 CB THR A 7 -4.659 -1.748 -1.613 1.00 0.00 C ATOM 106 OG1 THR A 7 -5.653 -1.105 -2.451 1.00 0.00 O ATOM 107 CG2 THR A 7 -3.533 -0.745 -1.382 1.00 0.00 C ATOM 0 H THR A 7 -3.465 -2.054 -3.955 1.00 0.00 H new ATOM 0 HA THR A 7 -3.477 -3.558 -1.486 1.00 0.00 H new ATOM 0 HB THR A 7 -5.125 -2.042 -0.673 1.00 0.00 H new ATOM 0 HG1 THR A 7 -5.371 -1.153 -3.388 1.00 0.00 H new ATOM 0 HG21 THR A 7 -3.941 0.165 -0.941 1.00 0.00 H new ATOM 0 HG22 THR A 7 -2.795 -1.176 -0.706 1.00 0.00 H new ATOM 0 HG23 THR A 7 -3.058 -0.506 -2.333 1.00 0.00 H new ATOM 115 N LYS A 8 -5.200 -5.182 -2.030 1.00 0.00 N ATOM 116 CA LYS A 8 -6.265 -6.115 -2.203 1.00 0.00 C ATOM 117 C LYS A 8 -7.421 -5.657 -1.326 1.00 0.00 C ATOM 118 O LYS A 8 -7.389 -5.779 -0.102 1.00 0.00 O ATOM 119 CB LYS A 8 -5.798 -7.563 -1.886 1.00 0.00 C ATOM 120 CG LYS A 8 -5.133 -7.746 -0.513 1.00 0.00 C ATOM 121 CD LYS A 8 -4.689 -9.188 -0.261 1.00 0.00 C ATOM 122 CE LYS A 8 -3.603 -9.635 -1.235 1.00 0.00 C ATOM 123 NZ LYS A 8 -3.143 -11.023 -0.949 1.00 0.00 N ATOM 0 H LYS A 8 -4.456 -5.497 -1.407 1.00 0.00 H new ATOM 0 HA LYS A 8 -6.596 -6.142 -3.241 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -6.660 -8.228 -1.947 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -5.096 -7.879 -2.658 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.269 -7.086 -0.441 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -5.831 -7.443 0.268 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.319 -9.279 0.760 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -5.549 -9.852 -0.349 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.984 -9.581 -2.255 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.756 -8.951 -1.175 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -2.405 -11.292 -1.631 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -2.756 -11.069 0.015 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -3.946 -11.679 -1.031 1.00 0.00 H new ATOM 137 N SER A 9 -8.391 -5.092 -1.954 1.00 0.00 N ATOM 138 CA SER A 9 -9.497 -4.496 -1.288 1.00 0.00 C ATOM 139 C SER A 9 -10.660 -4.450 -2.252 1.00 0.00 C ATOM 140 O SER A 9 -10.599 -5.061 -3.321 1.00 0.00 O ATOM 141 CB SER A 9 -9.076 -3.071 -0.836 1.00 0.00 C ATOM 142 OG SER A 9 -8.450 -2.333 -1.912 1.00 0.00 O ATOM 0 H SER A 9 -8.439 -5.029 -2.971 1.00 0.00 H new ATOM 0 HA SER A 9 -9.798 -5.066 -0.409 1.00 0.00 H new ATOM 0 HB2 SER A 9 -9.952 -2.527 -0.483 1.00 0.00 H new ATOM 0 HB3 SER A 9 -8.386 -3.144 0.005 1.00 0.00 H new ATOM 0 HG SER A 9 -9.136 -2.027 -2.541 1.00 0.00 H new ATOM 148 N TYR A 10 -11.705 -3.761 -1.889 1.00 0.00 N ATOM 149 CA TYR A 10 -12.815 -3.567 -2.767 1.00 0.00 C ATOM 150 C TYR A 10 -13.250 -2.111 -2.653 1.00 0.00 C ATOM 151 O TYR A 10 -13.760 -1.699 -1.621 1.00 0.00 O ATOM 152 CB TYR A 10 -13.971 -4.524 -2.425 1.00 0.00 C ATOM 153 CG TYR A 10 -15.162 -4.409 -3.358 1.00 0.00 C ATOM 154 CD1 TYR A 10 -15.127 -4.967 -4.629 1.00 0.00 C ATOM 155 CD2 TYR A 10 -16.317 -3.735 -2.970 1.00 0.00 C ATOM 156 CE1 TYR A 10 -16.204 -4.860 -5.485 1.00 0.00 C ATOM 157 CE2 TYR A 10 -17.399 -3.624 -3.821 1.00 0.00 C ATOM 158 CZ TYR A 10 -17.337 -4.188 -5.077 1.00 0.00 C ATOM 159 OH TYR A 10 -18.410 -4.079 -5.930 1.00 0.00 O ATOM 0 H TYR A 10 -11.808 -3.320 -0.975 1.00 0.00 H new ATOM 0 HA TYR A 10 -12.523 -3.790 -3.793 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -13.600 -5.549 -2.450 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -14.301 -4.329 -1.405 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -14.242 -5.494 -4.953 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -16.368 -3.291 -1.987 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -16.160 -5.301 -6.470 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -18.288 -3.099 -3.504 1.00 0.00 H new ATOM 0 HH TYR A 10 -19.128 -3.577 -5.490 1.00 0.00 H new ATOM 169 N PRO A 11 -12.991 -1.300 -3.685 1.00 0.00 N ATOM 170 CA PRO A 11 -12.310 -1.743 -4.891 1.00 0.00 C ATOM 171 C PRO A 11 -10.793 -1.930 -4.703 1.00 0.00 C ATOM 172 O PRO A 11 -10.164 -1.291 -3.842 1.00 0.00 O ATOM 173 CB PRO A 11 -12.576 -0.633 -5.905 1.00 0.00 C ATOM 174 CG PRO A 11 -13.537 0.303 -5.243 1.00 0.00 C ATOM 175 CD PRO A 11 -13.354 0.109 -3.766 1.00 0.00 C ATOM 0 HA PRO A 11 -12.678 -2.721 -5.200 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -11.653 -0.120 -6.174 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -12.996 -1.037 -6.826 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -13.335 1.335 -5.529 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -14.562 0.084 -5.541 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -12.573 0.755 -3.364 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -14.266 0.327 -3.210 1.00 0.00 H new ATOM 183 N PRO A 12 -10.217 -2.847 -5.463 1.00 0.00 N ATOM 184 CA PRO A 12 -8.789 -3.117 -5.437 1.00 0.00 C ATOM 185 C PRO A 12 -8.031 -2.071 -6.268 1.00 0.00 C ATOM 186 O PRO A 12 -8.441 -1.728 -7.379 1.00 0.00 O ATOM 187 CB PRO A 12 -8.687 -4.518 -6.041 1.00 0.00 C ATOM 188 CG PRO A 12 -9.895 -4.679 -6.910 1.00 0.00 C ATOM 189 CD PRO A 12 -10.930 -3.695 -6.423 1.00 0.00 C ATOM 0 HA PRO A 12 -8.348 -3.065 -4.441 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.771 -4.627 -6.621 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.663 -5.279 -5.261 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -9.646 -4.490 -7.954 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.277 -5.698 -6.853 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -11.335 -3.107 -7.246 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -11.770 -4.205 -5.952 1.00 0.00 H new ATOM 197 N LYS A 13 -6.952 -1.554 -5.724 1.00 0.00 N ATOM 198 CA LYS A 13 -6.252 -0.441 -6.339 1.00 0.00 C ATOM 199 C LYS A 13 -4.752 -0.531 -5.943 1.00 0.00 C ATOM 200 O LYS A 13 -4.465 -0.969 -4.857 1.00 0.00 O ATOM 201 CB LYS A 13 -6.966 0.813 -5.785 1.00 0.00 C ATOM 202 CG LYS A 13 -6.569 2.191 -6.302 1.00 0.00 C ATOM 203 CD LYS A 13 -5.256 2.716 -5.735 1.00 0.00 C ATOM 204 CE LYS A 13 -5.289 2.945 -4.196 1.00 0.00 C ATOM 205 NZ LYS A 13 -5.102 1.688 -3.389 1.00 0.00 N ATOM 0 H LYS A 13 -6.536 -1.886 -4.854 1.00 0.00 H new ATOM 0 HA LYS A 13 -6.274 -0.427 -7.429 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -8.033 0.690 -5.969 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -6.828 0.817 -4.704 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -6.492 2.151 -7.389 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -7.363 2.899 -6.064 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -4.460 2.010 -5.972 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -5.007 3.655 -6.228 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -4.509 3.657 -3.928 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -6.242 3.400 -3.926 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -4.783 1.935 -2.431 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -6.005 1.175 -3.332 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -4.389 1.085 -3.846 1.00 0.00 H new ATOM 219 N PRO A 14 -3.775 -0.142 -6.809 1.00 0.00 N ATOM 220 CA PRO A 14 -2.316 -0.244 -6.481 1.00 0.00 C ATOM 221 C PRO A 14 -1.921 0.528 -5.192 1.00 0.00 C ATOM 222 O PRO A 14 -2.731 1.274 -4.628 1.00 0.00 O ATOM 223 CB PRO A 14 -1.627 0.356 -7.714 1.00 0.00 C ATOM 224 CG PRO A 14 -2.693 1.136 -8.414 1.00 0.00 C ATOM 225 CD PRO A 14 -3.976 0.395 -8.166 1.00 0.00 C ATOM 0 HA PRO A 14 -2.025 -1.274 -6.274 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -0.793 0.997 -7.427 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -1.222 -0.424 -8.358 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -2.749 2.154 -8.028 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -2.485 1.211 -9.481 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -4.842 1.055 -8.218 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -4.135 -0.398 -8.897 1.00 0.00 H new ATOM 233 N CYS A 15 -0.723 0.345 -4.697 1.00 0.00 N ATOM 234 CA CYS A 15 -0.345 1.036 -3.509 1.00 0.00 C ATOM 235 C CYS A 15 0.317 2.339 -3.880 1.00 0.00 C ATOM 236 O CYS A 15 0.485 2.652 -5.054 1.00 0.00 O ATOM 237 CB CYS A 15 0.584 0.192 -2.617 1.00 0.00 C ATOM 238 SG CYS A 15 2.266 -0.057 -3.271 1.00 0.00 S ATOM 0 H CYS A 15 -0.010 -0.266 -5.095 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.247 1.232 -2.929 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.658 0.671 -1.640 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.124 -0.784 -2.460 1.00 0.00 H new ATOM 243 N PHE A 16 0.651 3.082 -2.892 1.00 0.00 N ATOM 244 CA PHE A 16 1.315 4.348 -3.054 1.00 0.00 C ATOM 245 C PHE A 16 2.268 4.546 -1.896 1.00 0.00 C ATOM 246 O PHE A 16 2.177 3.816 -0.886 1.00 0.00 O ATOM 247 CB PHE A 16 0.292 5.511 -3.147 1.00 0.00 C ATOM 248 CG PHE A 16 -0.659 5.627 -1.972 1.00 0.00 C ATOM 249 CD1 PHE A 16 -1.862 4.930 -1.964 1.00 0.00 C ATOM 250 CD2 PHE A 16 -0.353 6.436 -0.887 1.00 0.00 C ATOM 251 CE1 PHE A 16 -2.734 5.038 -0.899 1.00 0.00 C ATOM 252 CE2 PHE A 16 -1.223 6.545 0.181 1.00 0.00 C ATOM 253 CZ PHE A 16 -2.414 5.845 0.175 1.00 0.00 C ATOM 0 H PHE A 16 0.472 2.833 -1.919 1.00 0.00 H new ATOM 0 HA PHE A 16 1.876 4.347 -3.989 1.00 0.00 H new ATOM 0 HB2 PHE A 16 0.839 6.449 -3.245 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -0.294 5.387 -4.058 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -2.117 4.297 -2.801 1.00 0.00 H new ATOM 0 HD2 PHE A 16 0.576 6.987 -0.877 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -3.666 4.492 -0.906 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -0.972 7.177 1.020 1.00 0.00 H new ATOM 0 HZ PHE A 16 -3.094 5.929 1.010 1.00 0.00 H new ATOM 263 N VAL A 17 3.185 5.477 -2.038 1.00 0.00 N ATOM 264 CA VAL A 17 4.150 5.807 -1.008 1.00 0.00 C ATOM 265 C VAL A 17 4.863 7.119 -1.369 1.00 0.00 C ATOM 266 O VAL A 17 5.298 7.308 -2.517 1.00 0.00 O ATOM 267 CB VAL A 17 5.172 4.636 -0.754 1.00 0.00 C ATOM 268 CG1 VAL A 17 5.903 4.224 -2.023 1.00 0.00 C ATOM 269 CG2 VAL A 17 6.155 4.981 0.361 1.00 0.00 C ATOM 0 H VAL A 17 3.284 6.036 -2.885 1.00 0.00 H new ATOM 0 HA VAL A 17 3.614 5.947 -0.069 1.00 0.00 H new ATOM 0 HB VAL A 17 4.587 3.776 -0.428 1.00 0.00 H new ATOM 0 HG11 VAL A 17 6.596 3.414 -1.797 1.00 0.00 H new ATOM 0 HG12 VAL A 17 5.180 3.886 -2.766 1.00 0.00 H new ATOM 0 HG13 VAL A 17 6.457 5.076 -2.417 1.00 0.00 H new ATOM 0 HG21 VAL A 17 6.845 4.150 0.508 1.00 0.00 H new ATOM 0 HG22 VAL A 17 6.717 5.874 0.088 1.00 0.00 H new ATOM 0 HG23 VAL A 17 5.607 5.166 1.285 1.00 0.00 H new ATOM 279 N ARG A 18 4.939 8.014 -0.412 1.00 0.00 N ATOM 280 CA ARG A 18 5.535 9.323 -0.597 1.00 0.00 C ATOM 281 C ARG A 18 7.027 9.182 -0.364 1.00 0.00 C ATOM 282 O ARG A 18 7.775 9.129 -1.341 1.00 0.00 O ATOM 283 CB ARG A 18 4.917 10.315 0.433 1.00 0.00 C ATOM 284 CG ARG A 18 5.134 11.845 0.204 1.00 0.00 C ATOM 285 CD ARG A 18 6.606 12.297 0.151 1.00 0.00 C ATOM 286 NE ARG A 18 7.417 11.729 1.242 1.00 0.00 N ATOM 287 CZ ARG A 18 8.207 12.381 2.082 1.00 0.00 C ATOM 288 NH1 ARG A 18 8.243 13.723 2.087 1.00 0.00 N ATOM 289 NH2 ARG A 18 8.965 11.683 2.926 1.00 0.00 N ATOM 290 OXT ARG A 18 7.434 9.128 0.809 1.00 0.00 O ATOM 0 H ARG A 18 4.585 7.854 0.531 1.00 0.00 H new ATOM 0 HA ARG A 18 5.348 9.705 -1.600 1.00 0.00 H new ATOM 0 HB2 ARG A 18 3.843 10.132 0.468 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.315 10.065 1.416 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.649 12.129 -0.730 1.00 0.00 H new ATOM 0 HG3 ARG A 18 4.631 12.391 1.002 1.00 0.00 H new ATOM 0 HD2 ARG A 18 7.037 12.004 -0.806 1.00 0.00 H new ATOM 0 HD3 ARG A 18 6.649 13.385 0.201 1.00 0.00 H new ATOM 0 HE ARG A 18 7.364 10.718 1.365 1.00 0.00 H new ATOM 0 HH11 ARG A 18 7.658 14.251 1.440 1.00 0.00 H new ATOM 0 HH12 ARG A 18 8.855 14.214 2.738 1.00 0.00 H new ATOM 0 HH21 ARG A 18 8.931 10.664 2.918 1.00 0.00 H new ATOM 0 HH22 ARG A 18 9.579 12.168 3.580 1.00 0.00 H new TER 304 ARG A 18