USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 158 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+ 141:sc= 0.0445 (180deg=0) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 13.103 3.529 -1.112 1.00 0.00 N ATOM 2 CA ARG A 1 12.461 2.256 -0.808 1.00 0.00 C ATOM 3 C ARG A 1 11.270 2.092 -1.719 1.00 0.00 C ATOM 4 O ARG A 1 10.539 3.055 -1.959 1.00 0.00 O ATOM 5 CB ARG A 1 12.011 2.212 0.663 1.00 0.00 C ATOM 6 CG ARG A 1 11.444 0.874 1.091 1.00 0.00 C ATOM 7 CD ARG A 1 11.119 0.844 2.564 1.00 0.00 C ATOM 8 NE ARG A 1 10.657 -0.483 2.980 1.00 0.00 N ATOM 9 CZ ARG A 1 10.356 -0.832 4.235 1.00 0.00 C ATOM 10 NH1 ARG A 1 10.481 0.044 5.219 1.00 0.00 N ATOM 11 NH2 ARG A 1 9.952 -2.064 4.501 1.00 0.00 N ATOM 0 H1 ARG A 1 13.420 3.977 -0.229 1.00 0.00 H new ATOM 0 H2 ARG A 1 13.922 3.365 -1.731 1.00 0.00 H new ATOM 0 H3 ARG A 1 12.425 4.154 -1.593 1.00 0.00 H new ATOM 0 HA ARG A 1 13.170 1.443 -0.966 1.00 0.00 H new ATOM 0 HB2 ARG A 1 12.861 2.456 1.300 1.00 0.00 H new ATOM 0 HB3 ARG A 1 11.258 2.983 0.826 1.00 0.00 H new ATOM 0 HG2 ARG A 1 10.543 0.662 0.516 1.00 0.00 H new ATOM 0 HG3 ARG A 1 12.161 0.086 0.862 1.00 0.00 H new ATOM 0 HD2 ARG A 1 12.002 1.121 3.139 1.00 0.00 H new ATOM 0 HD3 ARG A 1 10.350 1.585 2.784 1.00 0.00 H new ATOM 0 HE ARG A 1 10.557 -1.195 2.257 1.00 0.00 H new ATOM 0 HH11 ARG A 1 10.808 0.990 5.021 1.00 0.00 H new ATOM 0 HH12 ARG A 1 10.250 -0.227 6.175 1.00 0.00 H new ATOM 0 HH21 ARG A 1 9.870 -2.748 3.748 1.00 0.00 H new ATOM 0 HH22 ARG A 1 9.722 -2.330 5.459 1.00 0.00 H new ATOM 27 N TRP A 2 11.075 0.905 -2.244 1.00 0.00 N ATOM 28 CA TRP A 2 9.963 0.676 -3.128 1.00 0.00 C ATOM 29 C TRP A 2 8.723 0.371 -2.335 1.00 0.00 C ATOM 30 O TRP A 2 8.600 -0.694 -1.715 1.00 0.00 O ATOM 31 CB TRP A 2 10.264 -0.433 -4.138 1.00 0.00 C ATOM 32 CG TRP A 2 11.251 -0.030 -5.197 1.00 0.00 C ATOM 33 CD1 TRP A 2 10.955 0.468 -6.429 1.00 0.00 C ATOM 34 CD2 TRP A 2 12.686 -0.077 -5.123 1.00 0.00 C ATOM 35 NE1 TRP A 2 12.110 0.726 -7.122 1.00 0.00 N ATOM 36 CE2 TRP A 2 13.179 0.405 -6.345 1.00 0.00 C ATOM 37 CE3 TRP A 2 13.598 -0.479 -4.148 1.00 0.00 C ATOM 38 CZ2 TRP A 2 14.529 0.495 -6.614 1.00 0.00 C ATOM 39 CZ3 TRP A 2 14.945 -0.386 -4.420 1.00 0.00 C ATOM 40 CH2 TRP A 2 15.398 0.098 -5.643 1.00 0.00 C ATOM 0 H TRP A 2 11.667 0.092 -2.075 1.00 0.00 H new ATOM 0 HA TRP A 2 9.791 1.588 -3.700 1.00 0.00 H new ATOM 0 HB2 TRP A 2 10.649 -1.303 -3.606 1.00 0.00 H new ATOM 0 HB3 TRP A 2 9.334 -0.739 -4.617 1.00 0.00 H new ATOM 0 HD1 TRP A 2 9.957 0.635 -6.806 1.00 0.00 H new ATOM 0 HE1 TRP A 2 12.159 1.099 -8.070 1.00 0.00 H new ATOM 0 HE3 TRP A 2 13.254 -0.857 -3.196 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 14.885 0.868 -7.563 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 15.661 -0.694 -3.672 1.00 0.00 H new ATOM 0 HH2 TRP A 2 16.460 0.160 -5.826 1.00 0.00 H new ATOM 51 N CYS A 3 7.827 1.308 -2.338 1.00 0.00 N ATOM 52 CA CYS A 3 6.593 1.201 -1.623 1.00 0.00 C ATOM 53 C CYS A 3 5.458 1.647 -2.504 1.00 0.00 C ATOM 54 O CYS A 3 5.581 2.612 -3.269 1.00 0.00 O ATOM 55 CB CYS A 3 6.631 2.042 -0.345 1.00 0.00 C ATOM 56 SG CYS A 3 7.957 1.607 0.841 1.00 0.00 S ATOM 0 H CYS A 3 7.934 2.185 -2.847 1.00 0.00 H new ATOM 0 HA CYS A 3 6.442 0.159 -1.340 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.745 3.090 -0.623 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.670 1.949 0.160 1.00 0.00 H new ATOM 61 N PHE A 4 4.377 0.955 -2.414 1.00 0.00 N ATOM 62 CA PHE A 4 3.218 1.233 -3.190 1.00 0.00 C ATOM 63 C PHE A 4 2.042 1.434 -2.260 1.00 0.00 C ATOM 64 O PHE A 4 2.009 0.869 -1.167 1.00 0.00 O ATOM 65 CB PHE A 4 2.989 0.110 -4.227 1.00 0.00 C ATOM 66 CG PHE A 4 2.930 -1.290 -3.658 1.00 0.00 C ATOM 67 CD1 PHE A 4 4.083 -2.054 -3.534 1.00 0.00 C ATOM 68 CD2 PHE A 4 1.735 -1.835 -3.251 1.00 0.00 C ATOM 69 CE1 PHE A 4 4.032 -3.328 -3.013 1.00 0.00 C ATOM 70 CE2 PHE A 4 1.676 -3.109 -2.729 1.00 0.00 C ATOM 71 CZ PHE A 4 2.828 -3.856 -2.608 1.00 0.00 C ATOM 0 H PHE A 4 4.271 0.160 -1.784 1.00 0.00 H new ATOM 0 HA PHE A 4 3.347 2.153 -3.761 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.057 0.310 -4.755 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.789 0.151 -4.966 1.00 0.00 H new ATOM 0 HD1 PHE A 4 5.031 -1.644 -3.850 1.00 0.00 H new ATOM 0 HD2 PHE A 4 0.828 -1.255 -3.342 1.00 0.00 H new ATOM 0 HE1 PHE A 4 4.936 -3.912 -2.923 1.00 0.00 H new ATOM 0 HE2 PHE A 4 0.729 -3.522 -2.415 1.00 0.00 H new ATOM 0 HZ PHE A 4 2.786 -4.854 -2.196 1.00 0.00 H new ATOM 81 N ARG A 5 1.121 2.257 -2.647 1.00 0.00 N ATOM 82 CA ARG A 5 0.013 2.562 -1.792 1.00 0.00 C ATOM 83 C ARG A 5 -1.217 1.852 -2.312 1.00 0.00 C ATOM 84 O ARG A 5 -1.572 1.991 -3.482 1.00 0.00 O ATOM 85 CB ARG A 5 -0.200 4.072 -1.737 1.00 0.00 C ATOM 86 CG ARG A 5 -1.023 4.541 -0.553 1.00 0.00 C ATOM 87 CD ARG A 5 -1.177 6.043 -0.569 1.00 0.00 C ATOM 88 NE ARG A 5 -1.734 6.559 0.685 1.00 0.00 N ATOM 89 CZ ARG A 5 -2.486 7.663 0.798 1.00 0.00 C ATOM 90 NH1 ARG A 5 -2.839 8.347 -0.280 1.00 0.00 N ATOM 91 NH2 ARG A 5 -2.877 8.081 2.002 1.00 0.00 N ATOM 0 H ARG A 5 1.112 2.732 -3.550 1.00 0.00 H new ATOM 0 HA ARG A 5 0.214 2.218 -0.778 1.00 0.00 H new ATOM 0 HB2 ARG A 5 0.772 4.564 -1.707 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -0.691 4.392 -2.656 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -2.006 4.070 -0.578 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -0.544 4.230 0.375 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -0.206 6.504 -0.749 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -1.825 6.331 -1.397 1.00 0.00 H new ATOM 0 HE ARG A 5 -1.534 6.037 1.538 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -2.539 8.035 -1.203 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -3.411 9.186 -0.187 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -2.604 7.561 2.836 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -3.449 8.921 2.089 1.00 0.00 H new ATOM 105 N VAL A 6 -1.835 1.081 -1.466 1.00 0.00 N ATOM 106 CA VAL A 6 -2.996 0.308 -1.830 1.00 0.00 C ATOM 107 C VAL A 6 -4.175 0.788 -1.023 1.00 0.00 C ATOM 108 O VAL A 6 -4.053 1.037 0.182 1.00 0.00 O ATOM 109 CB VAL A 6 -2.778 -1.221 -1.589 1.00 0.00 C ATOM 110 CG1 VAL A 6 -4.007 -2.034 -1.970 1.00 0.00 C ATOM 111 CG2 VAL A 6 -1.587 -1.711 -2.369 1.00 0.00 C ATOM 0 H VAL A 6 -1.548 0.967 -0.494 1.00 0.00 H new ATOM 0 HA VAL A 6 -3.180 0.448 -2.895 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.598 -1.358 -0.523 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.815 -3.091 -1.788 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.857 -1.711 -1.370 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -4.230 -1.883 -3.026 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -1.449 -2.777 -2.190 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.753 -1.540 -3.433 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.696 -1.171 -2.050 1.00 0.00 H new ATOM 121 N CYS A 7 -5.282 0.953 -1.672 1.00 0.00 N ATOM 122 CA CYS A 7 -6.470 1.365 -1.013 1.00 0.00 C ATOM 123 C CYS A 7 -7.443 0.222 -0.958 1.00 0.00 C ATOM 124 O CYS A 7 -7.709 -0.451 -1.969 1.00 0.00 O ATOM 125 CB CYS A 7 -7.081 2.559 -1.715 1.00 0.00 C ATOM 126 SG CYS A 7 -5.995 4.027 -1.767 1.00 0.00 S ATOM 0 H CYS A 7 -5.384 0.805 -2.676 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.225 1.665 0.006 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -7.339 2.275 -2.735 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -8.011 2.826 -1.213 1.00 0.00 H new ATOM 131 N TYR A 8 -7.934 -0.018 0.214 1.00 0.00 N ATOM 132 CA TYR A 8 -8.859 -1.068 0.480 1.00 0.00 C ATOM 133 C TYR A 8 -10.005 -0.487 1.270 1.00 0.00 C ATOM 134 O TYR A 8 -9.806 -0.075 2.394 1.00 0.00 O ATOM 135 CB TYR A 8 -8.146 -2.142 1.305 1.00 0.00 C ATOM 136 CG TYR A 8 -8.980 -3.353 1.635 1.00 0.00 C ATOM 137 CD1 TYR A 8 -9.527 -3.514 2.894 1.00 0.00 C ATOM 138 CD2 TYR A 8 -9.211 -4.337 0.689 1.00 0.00 C ATOM 139 CE1 TYR A 8 -10.276 -4.617 3.208 1.00 0.00 C ATOM 140 CE2 TYR A 8 -9.965 -5.448 0.989 1.00 0.00 C ATOM 141 CZ TYR A 8 -10.493 -5.589 2.247 1.00 0.00 C ATOM 142 OH TYR A 8 -11.237 -6.702 2.546 1.00 0.00 O ATOM 0 H TYR A 8 -7.693 0.531 1.039 1.00 0.00 H new ATOM 0 HA TYR A 8 -9.233 -1.511 -0.443 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -7.260 -2.468 0.760 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -7.801 -1.693 2.236 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -9.361 -2.756 3.645 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -8.792 -4.231 -0.301 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -10.694 -4.727 4.198 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -10.140 -6.205 0.238 1.00 0.00 H new ATOM 0 HH TYR A 8 -11.291 -7.281 1.757 1.00 0.00 H new ATOM 152 N ARG A 9 -11.176 -0.372 0.642 1.00 0.00 N ATOM 153 CA ARG A 9 -12.414 0.157 1.281 1.00 0.00 C ATOM 154 C ARG A 9 -12.235 1.622 1.717 1.00 0.00 C ATOM 155 O ARG A 9 -12.988 2.139 2.547 1.00 0.00 O ATOM 156 CB ARG A 9 -12.811 -0.683 2.508 1.00 0.00 C ATOM 157 CG ARG A 9 -13.047 -2.156 2.244 1.00 0.00 C ATOM 158 CD ARG A 9 -13.411 -2.864 3.537 1.00 0.00 C ATOM 159 NE ARG A 9 -13.605 -4.307 3.361 1.00 0.00 N ATOM 160 CZ ARG A 9 -13.816 -5.177 4.357 1.00 0.00 C ATOM 161 NH1 ARG A 9 -13.773 -4.768 5.620 1.00 0.00 N ATOM 162 NH2 ARG A 9 -14.038 -6.457 4.085 1.00 0.00 N ATOM 0 H ARG A 9 -11.308 -0.642 -0.333 1.00 0.00 H new ATOM 0 HA ARG A 9 -13.205 0.098 0.533 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -12.028 -0.588 3.260 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -13.719 -0.259 2.938 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -13.847 -2.279 1.515 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -12.152 -2.605 1.814 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -12.624 -2.695 4.272 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -14.324 -2.426 3.941 1.00 0.00 H new ATOM 0 HE ARG A 9 -13.577 -4.675 2.410 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -13.579 -3.790 5.833 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -13.934 -5.432 6.377 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -14.048 -6.778 3.117 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -14.199 -7.119 4.844 1.00 0.00 H new ATOM 176 N GLY A 10 -11.281 2.296 1.117 1.00 0.00 N ATOM 177 CA GLY A 10 -10.989 3.656 1.487 1.00 0.00 C ATOM 178 C GLY A 10 -9.770 3.756 2.380 1.00 0.00 C ATOM 179 O GLY A 10 -9.209 4.837 2.551 1.00 0.00 O ATOM 0 H GLY A 10 -10.695 1.922 0.370 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -10.828 4.249 0.587 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -11.850 4.084 2.001 1.00 0.00 H new ATOM 183 N ILE A 11 -9.372 2.641 2.967 1.00 0.00 N ATOM 184 CA ILE A 11 -8.186 2.600 3.791 1.00 0.00 C ATOM 185 C ILE A 11 -6.991 2.516 2.860 1.00 0.00 C ATOM 186 O ILE A 11 -6.770 1.485 2.216 1.00 0.00 O ATOM 187 CB ILE A 11 -8.137 1.364 4.779 1.00 0.00 C ATOM 188 CG1 ILE A 11 -9.314 1.332 5.785 1.00 0.00 C ATOM 189 CG2 ILE A 11 -6.811 1.300 5.532 1.00 0.00 C ATOM 190 CD1 ILE A 11 -10.622 0.798 5.235 1.00 0.00 C ATOM 0 H ILE A 11 -9.859 1.749 2.885 1.00 0.00 H new ATOM 0 HA ILE A 11 -8.183 3.496 4.412 1.00 0.00 H new ATOM 0 HB ILE A 11 -8.232 0.484 4.143 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -9.023 0.722 6.640 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -9.481 2.343 6.156 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -6.813 0.439 6.201 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -5.992 1.203 4.819 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -6.679 2.212 6.115 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -11.381 0.817 6.017 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -10.946 1.419 4.400 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -10.481 -0.227 4.892 1.00 0.00 H new ATOM 202 N CYS A 12 -6.275 3.587 2.725 1.00 0.00 N ATOM 203 CA CYS A 12 -5.115 3.584 1.885 1.00 0.00 C ATOM 204 C CYS A 12 -3.875 3.442 2.723 1.00 0.00 C ATOM 205 O CYS A 12 -3.540 4.321 3.523 1.00 0.00 O ATOM 206 CB CYS A 12 -5.048 4.831 1.018 1.00 0.00 C ATOM 207 SG CYS A 12 -6.487 5.054 -0.088 1.00 0.00 S ATOM 0 H CYS A 12 -6.471 4.476 3.185 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.184 2.730 1.212 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -4.962 5.705 1.664 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -4.142 4.791 0.413 1.00 0.00 H new ATOM 212 N TYR A 13 -3.210 2.349 2.560 1.00 0.00 N ATOM 213 CA TYR A 13 -2.014 2.050 3.303 1.00 0.00 C ATOM 214 C TYR A 13 -0.861 1.887 2.347 1.00 0.00 C ATOM 215 O TYR A 13 -1.068 1.677 1.148 1.00 0.00 O ATOM 216 CB TYR A 13 -2.202 0.785 4.172 1.00 0.00 C ATOM 217 CG TYR A 13 -2.704 -0.436 3.415 1.00 0.00 C ATOM 218 CD1 TYR A 13 -4.062 -0.711 3.346 1.00 0.00 C ATOM 219 CD2 TYR A 13 -1.827 -1.300 2.770 1.00 0.00 C ATOM 220 CE1 TYR A 13 -4.535 -1.799 2.661 1.00 0.00 C ATOM 221 CE2 TYR A 13 -2.295 -2.397 2.080 1.00 0.00 C ATOM 222 CZ TYR A 13 -3.650 -2.643 2.028 1.00 0.00 C ATOM 223 OH TYR A 13 -4.121 -3.726 1.338 1.00 0.00 O ATOM 0 H TYR A 13 -3.479 1.621 1.898 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.799 2.877 3.980 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.250 0.538 4.642 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.904 1.013 4.974 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.761 -0.054 3.842 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.765 -1.109 2.810 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.596 -1.994 2.618 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.603 -3.061 1.582 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.368 -4.219 0.949 1.00 0.00 H new ATOM 233 N ARG A 14 0.323 1.994 2.846 1.00 0.00 N ATOM 234 CA ARG A 14 1.491 1.861 2.040 1.00 0.00 C ATOM 235 C ARG A 14 2.134 0.523 2.333 1.00 0.00 C ATOM 236 O ARG A 14 2.370 0.176 3.490 1.00 0.00 O ATOM 237 CB ARG A 14 2.455 3.003 2.327 1.00 0.00 C ATOM 238 CG ARG A 14 3.677 3.020 1.441 1.00 0.00 C ATOM 239 CD ARG A 14 4.616 4.153 1.810 1.00 0.00 C ATOM 240 NE ARG A 14 5.133 4.013 3.176 1.00 0.00 N ATOM 241 CZ ARG A 14 6.204 4.643 3.667 1.00 0.00 C ATOM 242 NH1 ARG A 14 6.915 5.465 2.904 1.00 0.00 N ATOM 243 NH2 ARG A 14 6.554 4.446 4.920 1.00 0.00 N ATOM 0 H ARG A 14 0.511 2.178 3.832 1.00 0.00 H new ATOM 0 HA ARG A 14 1.225 1.906 0.984 1.00 0.00 H new ATOM 0 HB2 ARG A 14 1.925 3.948 2.213 1.00 0.00 H new ATOM 0 HB3 ARG A 14 2.775 2.940 3.367 1.00 0.00 H new ATOM 0 HG2 ARG A 14 4.202 2.069 1.526 1.00 0.00 H new ATOM 0 HG3 ARG A 14 3.371 3.124 0.400 1.00 0.00 H new ATOM 0 HD2 ARG A 14 5.449 4.177 1.107 1.00 0.00 H new ATOM 0 HD3 ARG A 14 4.092 5.104 1.716 1.00 0.00 H new ATOM 0 HE ARG A 14 4.633 3.382 3.803 1.00 0.00 H new ATOM 0 HH11 ARG A 14 6.645 5.621 1.933 1.00 0.00 H new ATOM 0 HH12 ARG A 14 7.731 5.941 3.289 1.00 0.00 H new ATOM 0 HH21 ARG A 14 6.009 3.816 5.509 1.00 0.00 H new ATOM 0 HH22 ARG A 14 7.370 4.923 5.303 1.00 0.00 H new ATOM 257 N LYS A 15 2.381 -0.224 1.311 1.00 0.00 N ATOM 258 CA LYS A 15 2.945 -1.527 1.437 1.00 0.00 C ATOM 259 C LYS A 15 4.272 -1.501 0.689 1.00 0.00 C ATOM 260 O LYS A 15 4.362 -0.914 -0.389 1.00 0.00 O ATOM 261 CB LYS A 15 1.954 -2.528 0.843 1.00 0.00 C ATOM 262 CG LYS A 15 2.121 -3.968 1.281 1.00 0.00 C ATOM 263 CD LYS A 15 0.978 -4.805 0.725 1.00 0.00 C ATOM 264 CE LYS A 15 0.984 -6.239 1.237 1.00 0.00 C ATOM 265 NZ LYS A 15 2.162 -7.005 0.797 1.00 0.00 N ATOM 0 H LYS A 15 2.194 0.057 0.348 1.00 0.00 H new ATOM 0 HA LYS A 15 3.130 -1.822 2.470 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.945 -2.206 1.100 1.00 0.00 H new ATOM 0 HB3 LYS A 15 2.035 -2.488 -0.243 1.00 0.00 H new ATOM 0 HG2 LYS A 15 3.076 -4.358 0.928 1.00 0.00 H new ATOM 0 HG3 LYS A 15 2.134 -4.029 2.369 1.00 0.00 H new ATOM 0 HD2 LYS A 15 0.030 -4.335 0.988 1.00 0.00 H new ATOM 0 HD3 LYS A 15 1.038 -4.814 -0.363 1.00 0.00 H new ATOM 0 HE2 LYS A 15 0.951 -6.230 2.326 1.00 0.00 H new ATOM 0 HE3 LYS A 15 0.081 -6.744 0.895 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 2.109 -7.972 1.177 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 2.184 -7.042 -0.242 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 3.026 -6.543 1.145 1.00 0.00 H new ATOM 279 N CYS A 16 5.288 -2.069 1.256 1.00 0.00 N ATOM 280 CA CYS A 16 6.603 -1.962 0.682 1.00 0.00 C ATOM 281 C CYS A 16 7.140 -3.295 0.210 1.00 0.00 C ATOM 282 O CYS A 16 6.956 -4.333 0.868 1.00 0.00 O ATOM 283 CB CYS A 16 7.556 -1.300 1.671 1.00 0.00 C ATOM 284 SG CYS A 16 7.050 0.385 2.191 1.00 0.00 S ATOM 0 H CYS A 16 5.239 -2.614 2.117 1.00 0.00 H new ATOM 0 HA CYS A 16 6.523 -1.333 -0.205 1.00 0.00 H new ATOM 0 HB2 CYS A 16 7.640 -1.931 2.556 1.00 0.00 H new ATOM 0 HB3 CYS A 16 8.548 -1.247 1.222 1.00 0.00 H new ATOM 289 N ARG A 17 7.773 -3.270 -0.944 1.00 0.00 N ATOM 290 CA ARG A 17 8.356 -4.437 -1.564 1.00 0.00 C ATOM 291 C ARG A 17 9.388 -3.999 -2.597 1.00 0.00 C ATOM 292 O ARG A 17 9.057 -3.743 -3.760 1.00 0.00 O ATOM 293 CB ARG A 17 7.269 -5.303 -2.205 1.00 0.00 C ATOM 294 CG ARG A 17 7.769 -6.585 -2.843 1.00 0.00 C ATOM 295 CD ARG A 17 6.607 -7.398 -3.361 1.00 0.00 C ATOM 296 NE ARG A 17 7.034 -8.606 -4.060 1.00 0.00 N ATOM 297 CZ ARG A 17 6.334 -9.744 -4.113 1.00 0.00 C ATOM 298 NH1 ARG A 17 5.288 -9.931 -3.314 1.00 0.00 N ATOM 299 NH2 ARG A 17 6.715 -10.714 -4.930 1.00 0.00 N ATOM 0 H ARG A 17 7.898 -2.417 -1.488 1.00 0.00 H new ATOM 0 HA ARG A 17 8.853 -5.040 -0.804 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.531 -5.557 -1.444 1.00 0.00 H new ATOM 0 HB3 ARG A 17 6.755 -4.713 -2.964 1.00 0.00 H new ATOM 0 HG2 ARG A 17 8.451 -6.351 -3.660 1.00 0.00 H new ATOM 0 HG3 ARG A 17 8.333 -7.167 -2.114 1.00 0.00 H new ATOM 0 HD2 ARG A 17 5.961 -7.674 -2.527 1.00 0.00 H new ATOM 0 HD3 ARG A 17 6.011 -6.784 -4.036 1.00 0.00 H new ATOM 0 HE ARG A 17 7.932 -8.580 -4.543 1.00 0.00 H new ATOM 0 HH11 ARG A 17 5.014 -9.203 -2.654 1.00 0.00 H new ATOM 0 HH12 ARG A 17 4.760 -10.802 -3.361 1.00 0.00 H new ATOM 0 HH21 ARG A 17 7.540 -10.592 -5.517 1.00 0.00 H new ATOM 0 HH22 ARG A 17 6.183 -11.583 -4.973 1.00 0.00 H new HETATM 313 N NH2 A 18 10.618 -3.880 -2.174 1.00 0.00 N TER 316 NH2 A 18