USER MOD reduce.3.24.130724 H: found=0, std=0, add=165, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 167 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 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ -138:sc= 0.0116 (180deg=-0.113) USER MOD Single : A 11 THR OG1 : rot -122:sc=-0.00495 USER MOD Single : A 12 THR OG1 : rot -39:sc= 1.26 USER MOD Single : A 13 SER OG : rot -32:sc= 0.409 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 -8.086 2.825 -4.711 1.00 0.00 N ATOM 19 CA CYS A 2 -7.089 3.243 -3.731 1.00 0.00 C ATOM 20 C CYS A 2 -7.321 2.576 -2.389 1.00 0.00 C ATOM 21 O CYS A 2 -8.225 2.931 -1.631 1.00 0.00 O ATOM 22 CB CYS A 2 -7.085 4.778 -3.605 1.00 0.00 C ATOM 23 SG CYS A 2 -7.285 5.461 -1.912 1.00 0.00 S ATOM 0 HA CYS A 2 -6.106 2.924 -4.079 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.147 5.152 -4.015 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -7.886 5.174 -4.230 1.00 0.00 H new ATOM 28 N ARG A 3 -6.474 1.609 -2.115 1.00 0.00 N ATOM 29 CA ARG A 3 -6.519 0.865 -0.881 1.00 0.00 C ATOM 30 C ARG A 3 -5.647 1.527 0.161 1.00 0.00 C ATOM 31 O ARG A 3 -4.430 1.341 0.196 1.00 0.00 O ATOM 32 CB ARG A 3 -6.078 -0.579 -1.126 1.00 0.00 C ATOM 33 CG ARG A 3 -7.228 -1.566 -1.330 1.00 0.00 C ATOM 34 CD ARG A 3 -8.591 -0.893 -1.225 1.00 0.00 C ATOM 35 NE ARG A 3 -9.670 -1.742 -1.719 1.00 0.00 N ATOM 36 CZ ARG A 3 -10.823 -1.271 -2.181 1.00 0.00 C ATOM 37 NH1 ARG A 3 -11.046 0.037 -2.203 1.00 0.00 N ATOM 38 NH2 ARG A 3 -11.756 -2.108 -2.621 1.00 0.00 N ATOM 0 H ARG A 3 -5.730 1.316 -2.748 1.00 0.00 H new ATOM 0 HA ARG A 3 -7.543 0.854 -0.508 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -5.433 -0.605 -2.005 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -5.477 -0.911 -0.280 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -7.131 -2.036 -2.309 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -7.159 -2.360 -0.587 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -8.785 -0.632 -0.185 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -8.578 0.039 -1.790 1.00 0.00 H new ATOM 0 HE ARG A 3 -9.531 -2.752 -1.709 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -10.332 0.682 -1.865 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -11.932 0.397 -2.558 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -11.588 -3.114 -2.604 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -12.641 -1.745 -2.975 1.00 0.00 H new ATOM 52 N TYR A 4 -6.298 2.298 1.007 1.00 0.00 N ATOM 53 CA TYR A 4 -5.623 3.011 2.078 1.00 0.00 C ATOM 54 C TYR A 4 -4.806 2.030 2.913 1.00 0.00 C ATOM 55 O TYR A 4 -4.539 0.908 2.482 1.00 0.00 O ATOM 56 CB TYR A 4 -6.653 3.724 2.956 1.00 0.00 C ATOM 57 CG TYR A 4 -6.125 4.964 3.642 1.00 0.00 C ATOM 58 CD1 TYR A 4 -5.363 5.895 2.948 1.00 0.00 C ATOM 59 CD2 TYR A 4 -6.388 5.199 4.985 1.00 0.00 C ATOM 60 CE1 TYR A 4 -4.881 7.029 3.574 1.00 0.00 C ATOM 61 CE2 TYR A 4 -5.910 6.331 5.617 1.00 0.00 C ATOM 62 CZ TYR A 4 -5.157 7.241 4.909 1.00 0.00 C ATOM 63 OH TYR A 4 -4.679 8.369 5.535 1.00 0.00 O ATOM 0 H TYR A 4 -7.306 2.450 0.974 1.00 0.00 H new ATOM 0 HA TYR A 4 -4.952 3.755 1.650 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -7.511 3.999 2.342 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -7.013 3.028 3.714 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -5.144 5.730 1.903 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -6.975 4.486 5.544 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -4.291 7.745 3.021 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -6.126 6.501 6.661 1.00 0.00 H new ATOM 0 HH TYR A 4 -4.963 8.368 6.473 1.00 0.00 H new ATOM 73 N LEU A 5 -4.418 2.449 4.107 1.00 0.00 N ATOM 74 CA LEU A 5 -3.640 1.591 4.994 1.00 0.00 C ATOM 75 C LEU A 5 -4.428 0.342 5.371 1.00 0.00 C ATOM 76 O LEU A 5 -5.532 0.428 5.909 1.00 0.00 O ATOM 77 CB LEU A 5 -3.225 2.353 6.254 1.00 0.00 C ATOM 78 CG LEU A 5 -1.836 1.998 6.789 1.00 0.00 C ATOM 79 CD1 LEU A 5 -1.530 0.527 6.552 1.00 0.00 C ATOM 80 CD2 LEU A 5 -0.776 2.876 6.142 1.00 0.00 C ATOM 0 H LEU A 5 -4.627 3.373 4.485 1.00 0.00 H new ATOM 0 HA LEU A 5 -2.741 1.283 4.460 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -3.255 3.422 6.042 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -3.960 2.162 7.036 1.00 0.00 H new ATOM 0 HG LEU A 5 -1.825 2.180 7.864 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -0.538 0.295 6.939 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -2.272 -0.086 7.064 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -1.560 0.317 5.483 1.00 0.00 H new ATOM 0 HD21 LEU A 5 0.206 2.610 6.534 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -0.789 2.726 5.062 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -0.984 3.922 6.365 1.00 0.00 H new ATOM 92 N PHE A 6 -3.850 -0.819 5.077 1.00 0.00 N ATOM 93 CA PHE A 6 -4.486 -2.096 5.377 1.00 0.00 C ATOM 94 C PHE A 6 -5.547 -2.438 4.332 1.00 0.00 C ATOM 95 O PHE A 6 -6.496 -3.169 4.616 1.00 0.00 O ATOM 96 CB PHE A 6 -5.109 -2.066 6.774 1.00 0.00 C ATOM 97 CG PHE A 6 -4.523 -3.085 7.709 1.00 0.00 C ATOM 98 CD1 PHE A 6 -3.166 -3.088 7.987 1.00 0.00 C ATOM 99 CD2 PHE A 6 -5.328 -4.039 8.310 1.00 0.00 C ATOM 100 CE1 PHE A 6 -2.621 -4.022 8.846 1.00 0.00 C ATOM 101 CE2 PHE A 6 -4.789 -4.977 9.171 1.00 0.00 C ATOM 102 CZ PHE A 6 -3.435 -4.968 9.439 1.00 0.00 C ATOM 0 H PHE A 6 -2.937 -0.901 4.629 1.00 0.00 H new ATOM 0 HA PHE A 6 -3.719 -2.870 5.350 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -4.977 -1.072 7.202 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -6.182 -2.236 6.689 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -2.526 -2.350 7.526 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -6.388 -4.050 8.104 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -1.561 -4.013 9.054 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -5.427 -5.716 9.633 1.00 0.00 H new ATOM 0 HZ PHE A 6 -3.012 -5.700 10.112 1.00 0.00 H new ATOM 112 N GLY A 7 -5.373 -1.910 3.124 1.00 0.00 N ATOM 113 CA GLY A 7 -6.319 -2.175 2.053 1.00 0.00 C ATOM 114 C GLY A 7 -5.874 -3.311 1.154 1.00 0.00 C ATOM 115 O GLY A 7 -4.755 -3.303 0.640 1.00 0.00 O ATOM 0 H GLY A 7 -4.594 -1.303 2.867 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.291 -2.415 2.483 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.449 -1.273 1.456 1.00 0.00 H new ATOM 119 N GLY A 8 -6.750 -4.293 0.965 1.00 0.00 N ATOM 120 CA GLY A 8 -6.423 -5.428 0.120 1.00 0.00 C ATOM 121 C GLY A 8 -5.977 -5.007 -1.267 1.00 0.00 C ATOM 122 O GLY A 8 -6.758 -4.436 -2.028 1.00 0.00 O ATOM 0 H GLY A 8 -7.680 -4.323 1.382 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.633 -6.012 0.591 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -7.294 -6.078 0.037 1.00 0.00 H new ATOM 126 N CYS A 9 -4.716 -5.282 -1.597 1.00 0.00 N ATOM 127 CA CYS A 9 -4.176 -4.917 -2.905 1.00 0.00 C ATOM 128 C CYS A 9 -3.573 -6.121 -3.617 1.00 0.00 C ATOM 129 O CYS A 9 -3.002 -7.011 -2.988 1.00 0.00 O ATOM 130 CB CYS A 9 -3.113 -3.826 -2.761 1.00 0.00 C ATOM 131 SG CYS A 9 -1.865 -4.161 -1.474 1.00 0.00 S ATOM 0 H CYS A 9 -4.053 -5.753 -0.981 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.005 -4.541 -3.505 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.607 -3.700 -3.718 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.607 -2.881 -2.535 1.00 0.00 H new ATOM 136 N LYS A 10 -3.689 -6.128 -4.942 1.00 0.00 N ATOM 137 CA LYS A 10 -3.142 -7.205 -5.756 1.00 0.00 C ATOM 138 C LYS A 10 -1.747 -6.833 -6.231 1.00 0.00 C ATOM 139 O LYS A 10 -0.894 -7.692 -6.457 1.00 0.00 O ATOM 140 CB LYS A 10 -4.051 -7.481 -6.954 1.00 0.00 C ATOM 141 CG LYS A 10 -4.201 -8.956 -7.281 1.00 0.00 C ATOM 142 CD LYS A 10 -3.542 -9.298 -8.606 1.00 0.00 C ATOM 143 CE LYS A 10 -2.076 -9.654 -8.421 1.00 0.00 C ATOM 144 NZ LYS A 10 -1.192 -8.830 -9.290 1.00 0.00 N ATOM 0 H LYS A 10 -4.159 -5.396 -5.475 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.083 -8.110 -5.151 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -5.037 -7.060 -6.755 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.654 -6.963 -7.827 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.755 -9.554 -6.486 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -5.259 -9.216 -7.321 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -4.065 -10.134 -9.069 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -3.629 -8.451 -9.287 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -1.796 -9.510 -7.377 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -1.927 -10.710 -8.648 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -0.451 -9.432 -9.702 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -1.755 -8.403 -10.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -0.751 -8.078 -8.723 1.00 0.00 H new ATOM 158 N THR A 11 -1.529 -5.536 -6.354 1.00 0.00 N ATOM 159 CA THR A 11 -0.244 -4.999 -6.777 1.00 0.00 C ATOM 160 C THR A 11 0.052 -3.712 -6.041 1.00 0.00 C ATOM 161 O THR A 11 -0.740 -3.261 -5.215 1.00 0.00 O ATOM 162 CB THR A 11 -0.215 -4.737 -8.284 1.00 0.00 C ATOM 163 OG1 THR A 11 0.255 -3.429 -8.562 1.00 0.00 O ATOM 164 CG2 THR A 11 -1.563 -4.877 -8.948 1.00 0.00 C ATOM 0 H THR A 11 -2.235 -4.825 -6.164 1.00 0.00 H new ATOM 0 HA THR A 11 0.517 -5.743 -6.541 1.00 0.00 H new ATOM 0 HB THR A 11 0.455 -5.497 -8.687 1.00 0.00 H new ATOM 0 HG1 THR A 11 -0.422 -2.940 -9.074 1.00 0.00 H new ATOM 0 HG21 THR A 11 -1.466 -4.677 -10.015 1.00 0.00 H new ATOM 0 HG22 THR A 11 -1.937 -5.890 -8.801 1.00 0.00 H new ATOM 0 HG23 THR A 11 -2.261 -4.165 -8.508 1.00 0.00 H new ATOM 172 N THR A 12 1.186 -3.123 -6.362 1.00 0.00 N ATOM 173 CA THR A 12 1.588 -1.875 -5.741 1.00 0.00 C ATOM 174 C THR A 12 0.711 -0.726 -6.225 1.00 0.00 C ATOM 175 O THR A 12 0.465 0.234 -5.494 1.00 0.00 O ATOM 176 CB THR A 12 3.053 -1.571 -6.045 1.00 0.00 C ATOM 177 OG1 THR A 12 3.910 -2.383 -5.263 1.00 0.00 O ATOM 178 CG2 THR A 12 3.416 -0.129 -5.785 1.00 0.00 C ATOM 0 H THR A 12 1.846 -3.487 -7.049 1.00 0.00 H new ATOM 0 HA THR A 12 1.466 -1.981 -4.663 1.00 0.00 H new ATOM 0 HB THR A 12 3.184 -1.781 -7.107 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.543 -2.470 -4.358 1.00 0.00 H new ATOM 0 HG21 THR A 12 4.469 0.029 -6.018 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.804 0.519 -6.412 1.00 0.00 H new ATOM 0 HG23 THR A 12 3.237 0.108 -4.736 1.00 0.00 H new ATOM 186 N SER A 13 0.252 -0.829 -7.467 1.00 0.00 N ATOM 187 CA SER A 13 -0.584 0.198 -8.062 1.00 0.00 C ATOM 188 C SER A 13 -2.042 0.043 -7.637 1.00 0.00 C ATOM 189 O SER A 13 -2.905 0.816 -8.057 1.00 0.00 O ATOM 190 CB SER A 13 -0.478 0.151 -9.588 1.00 0.00 C ATOM 191 OG SER A 13 -1.095 1.283 -10.178 1.00 0.00 O ATOM 0 H SER A 13 0.448 -1.619 -8.081 1.00 0.00 H new ATOM 0 HA SER A 13 -0.227 1.165 -7.706 1.00 0.00 H new ATOM 0 HB2 SER A 13 0.571 0.110 -9.882 1.00 0.00 H new ATOM 0 HB3 SER A 13 -0.949 -0.759 -9.960 1.00 0.00 H new ATOM 0 HG SER A 13 -1.850 1.571 -9.623 1.00 0.00 H new ATOM 197 N ASP A 14 -2.314 -0.956 -6.807 1.00 0.00 N ATOM 198 CA ASP A 14 -3.672 -1.207 -6.335 1.00 0.00 C ATOM 199 C ASP A 14 -3.949 -0.465 -5.033 1.00 0.00 C ATOM 200 O ASP A 14 -4.945 -0.730 -4.361 1.00 0.00 O ATOM 201 CB ASP A 14 -3.894 -2.705 -6.126 1.00 0.00 C ATOM 202 CG ASP A 14 -4.293 -3.415 -7.405 1.00 0.00 C ATOM 203 OD1 ASP A 14 -4.421 -2.736 -8.445 1.00 0.00 O ATOM 204 OD2 ASP A 14 -4.480 -4.649 -7.365 1.00 0.00 O ATOM 0 H ASP A 14 -1.615 -1.605 -6.447 1.00 0.00 H new ATOM 0 HA ASP A 14 -4.360 -0.841 -7.097 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.981 -3.154 -5.735 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -4.670 -2.853 -5.375 1.00 0.00 H new ATOM 209 N CYS A 15 -3.062 0.460 -4.671 1.00 0.00 N ATOM 210 CA CYS A 15 -3.231 1.217 -3.439 1.00 0.00 C ATOM 211 C CYS A 15 -3.274 2.715 -3.690 1.00 0.00 C ATOM 212 O CYS A 15 -2.947 3.195 -4.776 1.00 0.00 O ATOM 213 CB CYS A 15 -2.106 0.895 -2.455 1.00 0.00 C ATOM 214 SG CYS A 15 -1.812 -0.886 -2.221 1.00 0.00 S ATOM 0 H CYS A 15 -2.229 0.699 -5.209 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.189 0.920 -3.011 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.186 1.361 -2.806 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.342 1.343 -1.490 1.00 0.00 H new ATOM 219 N CYS A 16 -3.694 3.436 -2.661 1.00 0.00 N ATOM 220 CA CYS A 16 -3.806 4.881 -2.706 1.00 0.00 C ATOM 221 C CYS A 16 -2.507 5.548 -3.130 1.00 0.00 C ATOM 222 O CYS A 16 -1.789 5.048 -3.995 1.00 0.00 O ATOM 223 CB CYS A 16 -4.297 5.391 -1.351 1.00 0.00 C ATOM 224 SG CYS A 16 -5.830 4.580 -0.797 1.00 0.00 S ATOM 0 H CYS A 16 -3.968 3.029 -1.767 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.536 5.149 -3.470 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.518 5.231 -0.605 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.463 6.466 -1.413 1.00 0.00 H new ATOM 229 N LYS A 17 -2.235 6.698 -2.548 1.00 0.00 N ATOM 230 CA LYS A 17 -1.051 7.468 -2.893 1.00 0.00 C ATOM 231 C LYS A 17 0.136 7.127 -2.012 1.00 0.00 C ATOM 232 O LYS A 17 1.104 6.512 -2.456 1.00 0.00 O ATOM 233 CB LYS A 17 -1.355 8.962 -2.784 1.00 0.00 C ATOM 234 CG LYS A 17 -1.510 9.651 -4.128 1.00 0.00 C ATOM 235 CD LYS A 17 -0.231 9.573 -4.940 1.00 0.00 C ATOM 236 CE LYS A 17 0.970 10.029 -4.128 1.00 0.00 C ATOM 237 NZ LYS A 17 1.950 10.783 -4.957 1.00 0.00 N ATOM 0 H LYS A 17 -2.820 7.124 -1.829 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.785 7.211 -3.918 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -2.271 9.097 -2.208 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -0.554 9.447 -2.227 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -2.325 9.188 -4.684 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -1.782 10.695 -3.974 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -0.075 8.549 -5.279 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -0.326 10.193 -5.832 1.00 0.00 H new ATOM 0 HE2 LYS A 17 0.633 10.658 -3.304 1.00 0.00 H new ATOM 0 HE3 LYS A 17 1.460 9.161 -3.687 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 2.753 11.075 -4.365 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 2.292 10.175 -5.729 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 1.490 11.626 -5.357 1.00 0.00 H new ATOM 251 N HIS A 18 0.063 7.570 -0.770 1.00 0.00 N ATOM 252 CA HIS A 18 1.139 7.360 0.177 1.00 0.00 C ATOM 253 C HIS A 18 1.372 5.884 0.466 1.00 0.00 C ATOM 254 O HIS A 18 2.355 5.519 1.108 1.00 0.00 O ATOM 255 CB HIS A 18 0.851 8.116 1.469 1.00 0.00 C ATOM 256 CG HIS A 18 0.749 9.598 1.278 1.00 0.00 C ATOM 257 ND1 HIS A 18 0.077 10.431 2.151 1.00 0.00 N ATOM 258 CD2 HIS A 18 1.240 10.399 0.303 1.00 0.00 C ATOM 259 CE1 HIS A 18 0.161 11.677 1.719 1.00 0.00 C ATOM 260 NE2 HIS A 18 0.861 11.686 0.600 1.00 0.00 N ATOM 0 H HIS A 18 -0.736 8.080 -0.394 1.00 0.00 H new ATOM 0 HA HIS A 18 2.053 7.746 -0.274 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -0.081 7.747 1.898 1.00 0.00 H new ATOM 0 HB3 HIS A 18 1.640 7.903 2.190 1.00 0.00 H new ATOM 0 HD2 HIS A 18 1.822 10.084 -0.551 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -0.270 12.542 2.200 1.00 0.00 H new ATOM 0 HE2 HIS A 18 1.084 12.513 0.046 1.00 0.00 H new ATOM 269 N LEU A 19 0.463 5.040 0.002 1.00 0.00 N ATOM 270 CA LEU A 19 0.582 3.604 0.233 1.00 0.00 C ATOM 271 C LEU A 19 1.212 2.876 -0.948 1.00 0.00 C ATOM 272 O LEU A 19 1.239 3.379 -2.072 1.00 0.00 O ATOM 273 CB LEU A 19 -0.781 2.993 0.543 1.00 0.00 C ATOM 274 CG LEU A 19 -1.291 3.280 1.952 1.00 0.00 C ATOM 275 CD1 LEU A 19 -2.643 3.972 1.911 1.00 0.00 C ATOM 276 CD2 LEU A 19 -1.362 1.993 2.756 1.00 0.00 C ATOM 0 H LEU A 19 -0.360 5.319 -0.533 1.00 0.00 H new ATOM 0 HA LEU A 19 1.242 3.480 1.091 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -1.507 3.369 -0.177 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.723 1.914 0.403 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.590 3.955 2.442 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -2.984 4.165 2.928 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.553 4.916 1.373 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -3.364 3.332 1.402 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.727 2.211 3.760 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -2.041 1.295 2.266 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.369 1.549 2.820 1.00 0.00 H new ATOM 288 N GLY A 20 1.711 1.679 -0.665 1.00 0.00 N ATOM 289 CA GLY A 20 2.338 0.852 -1.675 1.00 0.00 C ATOM 290 C GLY A 20 2.239 -0.618 -1.320 1.00 0.00 C ATOM 291 O GLY A 20 2.609 -1.023 -0.217 1.00 0.00 O ATOM 0 H GLY A 20 1.690 1.261 0.265 1.00 0.00 H new ATOM 0 HA2 GLY A 20 1.862 1.028 -2.640 1.00 0.00 H new ATOM 0 HA3 GLY A 20 3.386 1.134 -1.780 1.00 0.00 H new ATOM 295 N CYS A 21 1.724 -1.420 -2.244 1.00 0.00 N ATOM 296 CA CYS A 21 1.566 -2.846 -2.008 1.00 0.00 C ATOM 297 C CYS A 21 2.915 -3.557 -2.000 1.00 0.00 C ATOM 298 O CYS A 21 3.741 -3.352 -2.890 1.00 0.00 O ATOM 299 CB CYS A 21 0.641 -3.458 -3.060 1.00 0.00 C ATOM 300 SG CYS A 21 -0.281 -4.927 -2.491 1.00 0.00 S ATOM 0 H CYS A 21 1.410 -1.106 -3.162 1.00 0.00 H new ATOM 0 HA CYS A 21 1.114 -2.979 -1.025 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.072 -2.700 -3.384 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.234 -3.732 -3.932 1.00 0.00 H new ATOM 405 N TYR A 27 -2.075 -6.536 1.936 1.00 0.00 N ATOM 406 CA TYR A 27 -2.574 -5.191 2.197 1.00 0.00 C ATOM 407 C TYR A 27 -1.642 -4.126 1.637 1.00 0.00 C ATOM 408 O TYR A 27 -0.664 -4.431 0.957 1.00 0.00 O ATOM 409 CB TYR A 27 -2.749 -4.971 3.697 1.00 0.00 C ATOM 410 CG TYR A 27 -1.519 -5.322 4.506 1.00 0.00 C ATOM 411 CD1 TYR A 27 -0.450 -4.439 4.599 1.00 0.00 C ATOM 412 CD2 TYR A 27 -1.426 -6.535 5.177 1.00 0.00 C ATOM 413 CE1 TYR A 27 0.677 -4.755 5.336 1.00 0.00 C ATOM 414 CE2 TYR A 27 -0.304 -6.857 5.915 1.00 0.00 C ATOM 415 CZ TYR A 27 0.745 -5.964 5.992 1.00 0.00 C ATOM 416 OH TYR A 27 1.864 -6.284 6.725 1.00 0.00 O ATOM 0 HA TYR A 27 -3.538 -5.101 1.697 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.006 -3.927 3.876 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -3.589 -5.570 4.049 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -0.500 -3.489 4.087 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -2.244 -7.237 5.121 1.00 0.00 H new ATOM 0 HE1 TYR A 27 1.499 -4.057 5.397 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -0.248 -7.805 6.430 1.00 0.00 H new ATOM 0 HH TYR A 27 1.750 -7.171 7.125 1.00 0.00 H new ATOM 426 N CYS A 28 -1.960 -2.873 1.938 1.00 0.00 N ATOM 427 CA CYS A 28 -1.163 -1.745 1.474 1.00 0.00 C ATOM 428 C CYS A 28 -0.418 -1.086 2.626 1.00 0.00 C ATOM 429 O CYS A 28 -1.004 -0.782 3.666 1.00 0.00 O ATOM 430 CB CYS A 28 -2.060 -0.711 0.791 1.00 0.00 C ATOM 431 SG CYS A 28 -2.989 -1.353 -0.636 1.00 0.00 S ATOM 0 H CYS A 28 -2.768 -2.612 2.504 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.432 -2.125 0.760 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -2.766 -0.319 1.523 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.444 0.126 0.462 1.00 0.00 H new ATOM 436 N ALA A 29 0.875 -0.856 2.431 1.00 0.00 N ATOM 437 CA ALA A 29 1.696 -0.218 3.450 1.00 0.00 C ATOM 438 C ALA A 29 2.296 1.076 2.921 1.00 0.00 C ATOM 439 O ALA A 29 2.641 1.165 1.745 1.00 0.00 O ATOM 440 CB ALA A 29 2.799 -1.153 3.912 1.00 0.00 C ATOM 0 H ALA A 29 1.376 -1.102 1.577 1.00 0.00 H new ATOM 0 HA ALA A 29 1.057 0.015 4.302 1.00 0.00 H new ATOM 0 HB1 ALA A 29 3.401 -0.657 4.673 1.00 0.00 H new ATOM 0 HB2 ALA A 29 2.358 -2.058 4.331 1.00 0.00 H new ATOM 0 HB3 ALA A 29 3.431 -1.417 3.064 1.00 0.00 H new ATOM 446 N TRP A 30 2.414 2.072 3.790 1.00 0.00 N ATOM 447 CA TRP A 30 2.976 3.360 3.399 1.00 0.00 C ATOM 448 C TRP A 30 4.085 3.181 2.364 1.00 0.00 C ATOM 449 O TRP A 30 4.685 2.110 2.256 1.00 0.00 O ATOM 450 CB TRP A 30 3.518 4.099 4.622 1.00 0.00 C ATOM 451 CG TRP A 30 2.444 4.560 5.563 1.00 0.00 C ATOM 452 CD1 TRP A 30 2.417 4.395 6.918 1.00 0.00 C ATOM 453 CD2 TRP A 30 1.241 5.256 5.221 1.00 0.00 C ATOM 454 NE1 TRP A 30 1.274 4.951 7.439 1.00 0.00 N ATOM 455 CE2 TRP A 30 0.535 5.486 6.418 1.00 0.00 C ATOM 456 CE3 TRP A 30 0.692 5.712 4.019 1.00 0.00 C ATOM 457 CZ2 TRP A 30 -0.688 6.148 6.446 1.00 0.00 C ATOM 458 CZ3 TRP A 30 -0.525 6.369 4.050 1.00 0.00 C ATOM 459 CH2 TRP A 30 -1.202 6.582 5.256 1.00 0.00 C ATOM 0 H TRP A 30 2.129 2.014 4.768 1.00 0.00 H new ATOM 0 HA TRP A 30 2.178 3.953 2.951 1.00 0.00 H new ATOM 0 HB2 TRP A 30 4.204 3.444 5.159 1.00 0.00 H new ATOM 0 HB3 TRP A 30 4.095 4.962 4.290 1.00 0.00 H new ATOM 0 HD1 TRP A 30 3.183 3.899 7.496 1.00 0.00 H new ATOM 0 HE1 TRP A 30 1.017 4.963 8.426 1.00 0.00 H new ATOM 0 HE3 TRP A 30 1.208 5.554 3.084 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -1.213 6.313 7.375 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -0.960 6.724 3.127 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -2.150 7.100 5.246 1.00 0.00 H new