USER MOD reduce.3.24.130724 H: found=0, std=0, add=167, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 169 hydrogens (2 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 ARG N :NH3+ -122:sc= -0.491 (180deg=-1.98!) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -12.518 -4.973 -3.904 1.00 0.00 N ATOM 2 CA ARG A 1 -11.327 -4.694 -3.051 1.00 0.00 C ATOM 3 C ARG A 1 -11.000 -5.911 -2.180 1.00 0.00 C ATOM 4 O ARG A 1 -11.840 -6.756 -1.938 1.00 0.00 O ATOM 5 CB ARG A 1 -11.736 -3.507 -2.179 1.00 0.00 C ATOM 6 CG ARG A 1 -11.108 -2.225 -2.732 1.00 0.00 C ATOM 7 CD ARG A 1 -11.514 -2.047 -4.196 1.00 0.00 C ATOM 8 NE ARG A 1 -11.528 -0.574 -4.412 1.00 0.00 N ATOM 9 CZ ARG A 1 -12.424 -0.038 -5.198 1.00 0.00 C ATOM 10 NH1 ARG A 1 -13.653 0.103 -4.784 1.00 0.00 N ATOM 11 NH2 ARG A 1 -12.089 0.355 -6.396 1.00 0.00 N ATOM 0 H1 ARG A 1 -12.263 -4.856 -4.905 1.00 0.00 H new ATOM 0 H2 ARG A 1 -12.841 -5.948 -3.740 1.00 0.00 H new ATOM 0 H3 ARG A 1 -13.282 -4.310 -3.662 1.00 0.00 H new ATOM 0 HA ARG A 1 -10.437 -4.480 -3.643 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -12.822 -3.413 -2.160 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -11.412 -3.669 -1.151 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -11.434 -1.366 -2.146 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -10.022 -2.274 -2.648 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -10.807 -2.538 -4.865 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -12.493 -2.484 -4.391 1.00 0.00 H new ATOM 0 HE ARG A 1 -10.839 0.017 -3.947 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -13.914 -0.205 -3.847 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -14.353 0.521 -5.397 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -11.128 0.244 -6.719 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -12.788 0.773 -7.010 1.00 0.00 H new ATOM 27 N ARG A 2 -9.789 -6.005 -1.707 1.00 0.00 N ATOM 28 CA ARG A 2 -9.407 -7.165 -0.852 1.00 0.00 C ATOM 29 C ARG A 2 -8.368 -6.736 0.186 1.00 0.00 C ATOM 30 O ARG A 2 -7.656 -5.771 0.001 1.00 0.00 O ATOM 31 CB ARG A 2 -8.816 -8.192 -1.816 1.00 0.00 C ATOM 32 CG ARG A 2 -9.946 -8.891 -2.576 1.00 0.00 C ATOM 33 CD ARG A 2 -9.599 -10.370 -2.765 1.00 0.00 C ATOM 34 NE ARG A 2 -10.810 -11.108 -2.311 1.00 0.00 N ATOM 35 CZ ARG A 2 -10.908 -11.499 -1.070 1.00 0.00 C ATOM 36 NH1 ARG A 2 -10.282 -10.847 -0.129 1.00 0.00 N ATOM 37 NH2 ARG A 2 -11.631 -12.544 -0.770 1.00 0.00 N ATOM 0 H ARG A 2 -9.045 -5.328 -1.875 1.00 0.00 H new ATOM 0 HA ARG A 2 -10.256 -7.570 -0.301 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -8.141 -7.701 -2.517 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -8.226 -8.925 -1.266 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -10.882 -8.794 -2.026 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -10.095 -8.415 -3.545 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -9.369 -10.592 -3.807 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -8.723 -10.649 -2.179 1.00 0.00 H new ATOM 0 HE ARG A 2 -11.563 -11.308 -2.970 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -9.716 -10.032 -0.363 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -10.359 -11.153 0.841 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -12.119 -13.055 -1.506 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -11.708 -12.850 0.200 1.00 0.00 H new ATOM 51 N TRP A 3 -8.275 -7.457 1.270 1.00 0.00 N ATOM 52 CA TRP A 3 -7.279 -7.111 2.335 1.00 0.00 C ATOM 53 C TRP A 3 -7.431 -5.650 2.778 1.00 0.00 C ATOM 54 O TRP A 3 -7.271 -4.730 2.002 1.00 0.00 O ATOM 55 CB TRP A 3 -5.916 -7.350 1.689 1.00 0.00 C ATOM 56 CG TRP A 3 -5.945 -8.676 1.006 1.00 0.00 C ATOM 57 CD1 TRP A 3 -5.949 -9.872 1.638 1.00 0.00 C ATOM 58 CD2 TRP A 3 -6.001 -8.962 -0.418 1.00 0.00 C ATOM 59 NE1 TRP A 3 -6.006 -10.875 0.690 1.00 0.00 N ATOM 60 CE2 TRP A 3 -6.040 -10.364 -0.591 1.00 0.00 C ATOM 61 CE3 TRP A 3 -6.023 -8.150 -1.566 1.00 0.00 C ATOM 62 CZ2 TRP A 3 -6.099 -10.940 -1.856 1.00 0.00 C ATOM 63 CZ3 TRP A 3 -6.082 -8.729 -2.845 1.00 0.00 C ATOM 64 CH2 TRP A 3 -6.121 -10.123 -2.988 1.00 0.00 C ATOM 0 H TRP A 3 -8.848 -8.277 1.469 1.00 0.00 H new ATOM 0 HA TRP A 3 -7.416 -7.712 3.234 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -5.692 -6.559 0.973 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -5.130 -7.329 2.444 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -5.913 -10.018 2.707 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -6.021 -11.871 0.910 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -5.994 -7.075 -1.464 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -6.128 -12.014 -1.962 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -6.097 -8.098 -3.721 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -6.168 -10.564 -3.973 1.00 0.00 H new ATOM 75 N CYS A 4 -7.735 -5.434 4.028 1.00 0.00 N ATOM 76 CA CYS A 4 -7.894 -4.033 4.527 1.00 0.00 C ATOM 77 C CYS A 4 -6.528 -3.352 4.623 1.00 0.00 C ATOM 78 O CYS A 4 -5.554 -3.943 5.044 1.00 0.00 O ATOM 79 CB CYS A 4 -8.527 -4.160 5.916 1.00 0.00 C ATOM 80 SG CYS A 4 -9.466 -2.661 6.290 1.00 0.00 S ATOM 0 H CYS A 4 -7.881 -6.163 4.726 1.00 0.00 H new ATOM 0 HA CYS A 4 -8.509 -3.430 3.859 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -9.182 -5.030 5.951 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -7.753 -4.314 6.668 1.00 0.00 H new ATOM 85 N PHE A 5 -6.453 -2.111 4.232 1.00 0.00 N ATOM 86 CA PHE A 5 -5.151 -1.388 4.296 1.00 0.00 C ATOM 87 C PHE A 5 -5.274 -0.156 5.197 1.00 0.00 C ATOM 88 O PHE A 5 -6.340 0.166 5.682 1.00 0.00 O ATOM 89 CB PHE A 5 -4.858 -0.970 2.854 1.00 0.00 C ATOM 90 CG PHE A 5 -4.879 -2.189 1.964 1.00 0.00 C ATOM 91 CD1 PHE A 5 -3.927 -3.200 2.139 1.00 0.00 C ATOM 92 CD2 PHE A 5 -5.852 -2.309 0.964 1.00 0.00 C ATOM 93 CE1 PHE A 5 -3.946 -4.331 1.315 1.00 0.00 C ATOM 94 CE2 PHE A 5 -5.871 -3.441 0.139 1.00 0.00 C ATOM 95 CZ PHE A 5 -4.919 -4.452 0.315 1.00 0.00 C ATOM 0 H PHE A 5 -7.236 -1.566 3.871 1.00 0.00 H new ATOM 0 HA PHE A 5 -4.355 -2.007 4.711 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -5.600 -0.246 2.516 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -3.886 -0.481 2.796 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -3.177 -3.107 2.911 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -6.587 -1.529 0.829 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -3.211 -5.110 1.450 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -6.620 -3.534 -0.633 1.00 0.00 H new ATOM 0 HZ PHE A 5 -4.935 -5.325 -0.320 1.00 0.00 H new ATOM 105 N ARG A 6 -4.190 0.532 5.427 1.00 0.00 N ATOM 106 CA ARG A 6 -4.246 1.741 6.299 1.00 0.00 C ATOM 107 C ARG A 6 -3.147 2.731 5.903 1.00 0.00 C ATOM 108 O ARG A 6 -2.011 2.613 6.318 1.00 0.00 O ATOM 109 CB ARG A 6 -4.010 1.217 7.716 1.00 0.00 C ATOM 110 CG ARG A 6 -3.899 2.396 8.683 1.00 0.00 C ATOM 111 CD ARG A 6 -2.921 2.047 9.806 1.00 0.00 C ATOM 112 NE ARG A 6 -3.712 2.182 11.060 1.00 0.00 N ATOM 113 CZ ARG A 6 -3.973 3.366 11.542 1.00 0.00 C ATOM 114 NH1 ARG A 6 -3.005 4.117 11.990 1.00 0.00 N ATOM 115 NH2 ARG A 6 -5.204 3.798 11.575 1.00 0.00 N ATOM 0 H ARG A 6 -3.269 0.311 5.050 1.00 0.00 H new ATOM 0 HA ARG A 6 -5.195 2.270 6.212 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -4.830 0.564 8.015 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -3.099 0.620 7.747 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -3.557 3.284 8.152 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -4.878 2.631 9.100 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -2.533 1.035 9.691 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -2.063 2.720 9.806 1.00 0.00 H new ATOM 0 HE ARG A 6 -4.050 1.349 11.542 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -2.043 3.779 11.964 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -3.210 5.042 12.367 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -5.960 3.210 11.224 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -5.410 4.723 11.952 1.00 0.00 H new ATOM 129 N VAL A 7 -3.478 3.708 5.103 1.00 0.00 N ATOM 130 CA VAL A 7 -2.453 4.706 4.681 1.00 0.00 C ATOM 131 C VAL A 7 -3.044 6.118 4.725 1.00 0.00 C ATOM 132 O VAL A 7 -3.799 6.513 3.858 1.00 0.00 O ATOM 133 CB VAL A 7 -2.090 4.320 3.247 1.00 0.00 C ATOM 134 CG1 VAL A 7 -1.154 5.375 2.655 1.00 0.00 C ATOM 135 CG2 VAL A 7 -1.390 2.960 3.247 1.00 0.00 C ATOM 0 H VAL A 7 -4.413 3.859 4.724 1.00 0.00 H new ATOM 0 HA VAL A 7 -1.581 4.705 5.335 1.00 0.00 H new ATOM 0 HB VAL A 7 -2.998 4.262 2.646 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -0.895 5.099 1.633 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -1.652 6.344 2.655 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.246 5.434 3.255 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -1.131 2.684 2.225 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -0.483 3.018 3.848 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -2.057 2.208 3.668 1.00 0.00 H new ATOM 145 N CYS A 8 -2.709 6.880 5.730 1.00 0.00 N ATOM 146 CA CYS A 8 -3.258 8.267 5.829 1.00 0.00 C ATOM 147 C CYS A 8 -2.547 9.191 4.838 1.00 0.00 C ATOM 148 O CYS A 8 -1.336 9.291 4.823 1.00 0.00 O ATOM 149 CB CYS A 8 -2.988 8.708 7.269 1.00 0.00 C ATOM 150 SG CYS A 8 -4.307 8.101 8.354 1.00 0.00 S ATOM 0 H CYS A 8 -2.081 6.606 6.486 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.321 8.305 5.589 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.024 8.323 7.602 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.933 9.795 7.322 1.00 0.00 H new ATOM 155 N TYR A 9 -3.294 9.868 4.010 1.00 0.00 N ATOM 156 CA TYR A 9 -2.670 10.788 3.016 1.00 0.00 C ATOM 157 C TYR A 9 -2.874 12.244 3.447 1.00 0.00 C ATOM 158 O TYR A 9 -3.043 13.126 2.627 1.00 0.00 O ATOM 159 CB TYR A 9 -3.406 10.506 1.707 1.00 0.00 C ATOM 160 CG TYR A 9 -2.711 11.217 0.572 1.00 0.00 C ATOM 161 CD1 TYR A 9 -1.344 11.015 0.351 1.00 0.00 C ATOM 162 CD2 TYR A 9 -3.436 12.078 -0.261 1.00 0.00 C ATOM 163 CE1 TYR A 9 -0.701 11.675 -0.703 1.00 0.00 C ATOM 164 CE2 TYR A 9 -2.793 12.737 -1.315 1.00 0.00 C ATOM 165 CZ TYR A 9 -1.425 12.537 -1.536 1.00 0.00 C ATOM 166 OH TYR A 9 -0.791 13.186 -2.576 1.00 0.00 O ATOM 0 H TYR A 9 -4.313 9.824 3.979 1.00 0.00 H new ATOM 0 HA TYR A 9 -1.595 10.633 2.921 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -3.431 9.433 1.516 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -4.441 10.841 1.780 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -0.785 10.350 0.993 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -4.491 12.233 -0.090 1.00 0.00 H new ATOM 0 HE1 TYR A 9 0.354 11.519 -0.874 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -3.352 13.400 -1.958 1.00 0.00 H new ATOM 0 HH TYR A 9 -1.438 13.745 -3.056 1.00 0.00 H new ATOM 176 N ARG A 10 -2.861 12.499 4.726 1.00 0.00 N ATOM 177 CA ARG A 10 -3.056 13.894 5.213 1.00 0.00 C ATOM 178 C ARG A 10 -4.476 14.370 4.898 1.00 0.00 C ATOM 179 O ARG A 10 -4.680 15.462 4.407 1.00 0.00 O ATOM 180 CB ARG A 10 -2.026 14.731 4.454 1.00 0.00 C ATOM 181 CG ARG A 10 -1.785 16.044 5.203 1.00 0.00 C ATOM 182 CD ARG A 10 -1.420 15.742 6.659 1.00 0.00 C ATOM 183 NE ARG A 10 -2.692 15.913 7.416 1.00 0.00 N ATOM 184 CZ ARG A 10 -3.184 17.106 7.604 1.00 0.00 C ATOM 185 NH1 ARG A 10 -2.442 18.043 8.128 1.00 0.00 N ATOM 186 NH2 ARG A 10 -4.419 17.364 7.267 1.00 0.00 N ATOM 0 H ARG A 10 -2.724 11.800 5.456 1.00 0.00 H new ATOM 0 HA ARG A 10 -2.927 13.975 6.292 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -1.092 14.178 4.358 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -2.381 14.936 3.444 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -0.983 16.606 4.725 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -2.678 16.667 5.163 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -1.029 14.730 6.767 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -0.649 16.422 7.022 1.00 0.00 H new ATOM 0 HE ARG A 10 -3.178 15.097 7.787 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -1.477 17.842 8.391 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -2.827 18.976 8.275 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -4.999 16.632 6.857 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -4.803 18.297 7.414 1.00 0.00 H new ATOM 200 N GLY A 11 -5.459 13.558 5.177 1.00 0.00 N ATOM 201 CA GLY A 11 -6.864 13.962 4.896 1.00 0.00 C ATOM 202 C GLY A 11 -7.738 12.714 4.756 1.00 0.00 C ATOM 203 O GLY A 11 -8.790 12.612 5.354 1.00 0.00 O ATOM 0 H GLY A 11 -5.348 12.631 5.588 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.240 14.593 5.701 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.907 14.553 3.981 1.00 0.00 H new ATOM 207 N PHE A 12 -7.309 11.763 3.971 1.00 0.00 N ATOM 208 CA PHE A 12 -8.118 10.522 3.793 1.00 0.00 C ATOM 209 C PHE A 12 -7.250 9.284 4.044 1.00 0.00 C ATOM 210 O PHE A 12 -6.267 9.056 3.367 1.00 0.00 O ATOM 211 CB PHE A 12 -8.590 10.561 2.340 1.00 0.00 C ATOM 212 CG PHE A 12 -10.024 11.030 2.290 1.00 0.00 C ATOM 213 CD1 PHE A 12 -10.358 12.312 2.745 1.00 0.00 C ATOM 214 CD2 PHE A 12 -11.021 10.184 1.788 1.00 0.00 C ATOM 215 CE1 PHE A 12 -11.687 12.747 2.699 1.00 0.00 C ATOM 216 CE2 PHE A 12 -12.351 10.620 1.742 1.00 0.00 C ATOM 217 CZ PHE A 12 -12.683 11.900 2.198 1.00 0.00 C ATOM 0 H PHE A 12 -6.435 11.791 3.446 1.00 0.00 H new ATOM 0 HA PHE A 12 -8.954 10.470 4.491 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -7.957 11.231 1.758 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -8.504 9.571 1.892 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -9.589 12.965 3.131 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -10.764 9.196 1.436 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -11.944 13.735 3.050 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -13.120 9.968 1.355 1.00 0.00 H new ATOM 0 HZ PHE A 12 -13.709 12.235 2.164 1.00 0.00 H new ATOM 227 N CYS A 13 -7.607 8.484 5.011 1.00 0.00 N ATOM 228 CA CYS A 13 -6.803 7.261 5.303 1.00 0.00 C ATOM 229 C CYS A 13 -7.488 6.026 4.718 1.00 0.00 C ATOM 230 O CYS A 13 -8.677 5.828 4.873 1.00 0.00 O ATOM 231 CB CYS A 13 -6.753 7.176 6.831 1.00 0.00 C ATOM 232 SG CYS A 13 -5.133 6.554 7.348 1.00 0.00 S ATOM 0 H CYS A 13 -8.420 8.623 5.612 1.00 0.00 H new ATOM 0 HA CYS A 13 -5.806 7.307 4.865 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -6.933 8.159 7.267 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -7.541 6.517 7.195 1.00 0.00 H new ATOM 237 N TYR A 14 -6.744 5.193 4.043 1.00 0.00 N ATOM 238 CA TYR A 14 -7.349 3.970 3.444 1.00 0.00 C ATOM 239 C TYR A 14 -7.975 3.098 4.535 1.00 0.00 C ATOM 240 O TYR A 14 -7.298 2.606 5.416 1.00 0.00 O ATOM 241 CB TYR A 14 -6.183 3.240 2.777 1.00 0.00 C ATOM 242 CG TYR A 14 -6.445 3.127 1.295 1.00 0.00 C ATOM 243 CD1 TYR A 14 -7.580 2.449 0.835 1.00 0.00 C ATOM 244 CD2 TYR A 14 -5.553 3.701 0.380 1.00 0.00 C ATOM 245 CE1 TYR A 14 -7.824 2.344 -0.540 1.00 0.00 C ATOM 246 CE2 TYR A 14 -5.797 3.597 -0.994 1.00 0.00 C ATOM 247 CZ TYR A 14 -6.932 2.919 -1.455 1.00 0.00 C ATOM 248 OH TYR A 14 -7.173 2.815 -2.810 1.00 0.00 O ATOM 0 H TYR A 14 -5.743 5.307 3.880 1.00 0.00 H new ATOM 0 HA TYR A 14 -8.143 4.207 2.735 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -5.253 3.780 2.953 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -6.063 2.248 3.213 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -8.268 2.007 1.541 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -4.677 4.224 0.735 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -8.699 1.820 -0.895 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -5.109 4.040 -1.699 1.00 0.00 H new ATOM 0 HH TYR A 14 -6.459 3.269 -3.305 1.00 0.00 H new ATOM 258 N ARG A 15 -9.263 2.904 4.484 1.00 0.00 N ATOM 259 CA ARG A 15 -9.932 2.064 5.518 1.00 0.00 C ATOM 260 C ARG A 15 -11.015 1.195 4.872 1.00 0.00 C ATOM 261 O ARG A 15 -12.195 1.457 5.002 1.00 0.00 O ATOM 262 CB ARG A 15 -10.556 3.060 6.495 1.00 0.00 C ATOM 263 CG ARG A 15 -9.915 2.891 7.874 1.00 0.00 C ATOM 264 CD ARG A 15 -9.053 4.116 8.189 1.00 0.00 C ATOM 265 NE ARG A 15 -8.702 3.977 9.630 1.00 0.00 N ATOM 266 CZ ARG A 15 -9.359 4.659 10.529 1.00 0.00 C ATOM 267 NH1 ARG A 15 -9.486 5.951 10.404 1.00 0.00 N ATOM 268 NH2 ARG A 15 -9.887 4.048 11.554 1.00 0.00 N ATOM 0 H ARG A 15 -9.882 3.290 3.771 1.00 0.00 H new ATOM 0 HA ARG A 15 -9.236 1.388 6.015 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -10.409 4.079 6.136 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -11.632 2.897 6.560 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -10.687 2.771 8.634 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -9.305 1.988 7.895 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -8.159 4.141 7.565 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -9.598 5.041 8.003 1.00 0.00 H new ATOM 0 HE ARG A 15 -7.949 3.350 9.914 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -9.072 6.429 9.604 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -9.999 6.483 11.107 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -9.786 3.038 11.653 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -10.400 4.581 12.256 1.00 0.00 H new ATOM 282 N LYS A 16 -10.624 0.161 4.178 1.00 0.00 N ATOM 283 CA LYS A 16 -11.631 -0.723 3.527 1.00 0.00 C ATOM 284 C LYS A 16 -11.201 -2.184 3.650 1.00 0.00 C ATOM 285 O LYS A 16 -10.329 -2.649 2.943 1.00 0.00 O ATOM 286 CB LYS A 16 -11.656 -0.287 2.061 1.00 0.00 C ATOM 287 CG LYS A 16 -12.526 0.963 1.914 1.00 0.00 C ATOM 288 CD LYS A 16 -11.649 2.212 2.028 1.00 0.00 C ATOM 289 CE LYS A 16 -12.009 3.192 0.910 1.00 0.00 C ATOM 290 NZ LYS A 16 -13.017 4.109 1.512 1.00 0.00 N ATOM 0 H LYS A 16 -9.651 -0.109 4.034 1.00 0.00 H new ATOM 0 HA LYS A 16 -12.615 -0.642 3.988 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -10.643 -0.081 1.715 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -12.048 -1.091 1.438 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -13.038 0.952 0.952 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -13.297 0.975 2.685 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -11.794 2.684 3.000 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -10.596 1.938 1.961 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -11.131 3.740 0.568 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -12.417 2.671 0.044 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -13.313 4.811 0.805 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -13.844 3.560 1.822 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -12.598 4.596 2.330 1.00 0.00 H new ATOM 304 N CYS A 17 -11.804 -2.909 4.548 1.00 0.00 N ATOM 305 CA CYS A 17 -11.431 -4.341 4.726 1.00 0.00 C ATOM 306 C CYS A 17 -12.264 -5.225 3.793 1.00 0.00 C ATOM 307 O CYS A 17 -13.462 -5.063 3.675 1.00 0.00 O ATOM 308 CB CYS A 17 -11.747 -4.658 6.190 1.00 0.00 C ATOM 309 SG CYS A 17 -11.109 -3.338 7.255 1.00 0.00 S ATOM 0 H CYS A 17 -12.541 -2.573 5.168 1.00 0.00 H new ATOM 0 HA CYS A 17 -10.384 -4.526 4.488 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -12.824 -4.759 6.326 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -11.300 -5.612 6.470 1.00 0.00 H new ATOM 314 N ARG A 18 -11.637 -6.157 3.128 1.00 0.00 N ATOM 315 CA ARG A 18 -12.393 -7.048 2.203 1.00 0.00 C ATOM 316 C ARG A 18 -11.638 -8.365 2.003 1.00 0.00 C ATOM 317 O ARG A 18 -10.423 -8.397 2.025 1.00 0.00 O ATOM 318 CB ARG A 18 -12.477 -6.272 0.888 1.00 0.00 C ATOM 319 CG ARG A 18 -13.614 -5.253 0.970 1.00 0.00 C ATOM 320 CD ARG A 18 -14.306 -5.149 -0.391 1.00 0.00 C ATOM 321 NE ARG A 18 -15.018 -3.842 -0.360 1.00 0.00 N ATOM 322 CZ ARG A 18 -15.389 -3.275 -1.476 1.00 0.00 C ATOM 323 NH1 ARG A 18 -15.757 -4.010 -2.489 1.00 0.00 N ATOM 324 NH2 ARG A 18 -15.394 -1.974 -1.577 1.00 0.00 N ATOM 0 H ARG A 18 -10.635 -6.340 3.185 1.00 0.00 H new ATOM 0 HA ARG A 18 -13.380 -7.304 2.589 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -11.533 -5.764 0.692 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -12.648 -6.958 0.059 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -14.332 -5.554 1.733 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -13.223 -4.280 1.267 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -13.583 -5.186 -1.206 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -15.001 -5.974 -0.545 1.00 0.00 H new ATOM 0 HE ARG A 18 -15.216 -3.390 0.533 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -15.755 -5.027 -2.409 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -16.047 -3.568 -3.361 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -15.108 -1.400 -0.784 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -15.684 -1.531 -2.449 1.00 0.00 H new HETATM 338 N NH2 A 19 -12.314 -9.464 1.804 1.00 0.00 N TER 341 NH2 A 19