USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 156 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+ 153:sc= -0.488 (180deg=-1.77!) USER MOD Single : A 1 LYS NZ :NH3+ 162:sc= -0.133 (180deg=-0.574) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -6.485 2.094 7.341 1.00 0.00 N ATOM 2 CA LYS A 1 -5.152 1.728 7.888 1.00 0.00 C ATOM 3 C LYS A 1 -4.870 0.240 7.705 1.00 0.00 C ATOM 4 O LYS A 1 -4.142 -0.367 8.489 1.00 0.00 O ATOM 5 CB LYS A 1 -5.109 2.097 9.376 1.00 0.00 C ATOM 6 CG LYS A 1 -6.358 1.702 10.147 1.00 0.00 C ATOM 7 CD LYS A 1 -6.258 0.282 10.682 1.00 0.00 C ATOM 8 CE LYS A 1 -5.295 0.196 11.855 1.00 0.00 C ATOM 9 NZ LYS A 1 -5.706 1.085 12.977 1.00 0.00 N ATOM 0 H1 LYS A 1 -6.851 2.926 7.846 1.00 0.00 H new ATOM 0 H2 LYS A 1 -6.396 2.315 6.329 1.00 0.00 H new ATOM 0 H3 LYS A 1 -7.142 1.297 7.465 1.00 0.00 H new ATOM 0 HA LYS A 1 -4.383 2.278 7.345 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -4.244 1.617 9.834 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -4.962 3.173 9.469 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -6.509 2.394 10.975 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -7.229 1.787 9.498 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -7.245 -0.061 10.994 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -5.925 -0.385 9.887 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -5.244 -0.834 12.208 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -4.293 0.469 11.523 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -5.226 0.786 13.850 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -5.444 2.067 12.756 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -6.736 1.023 13.109 1.00 0.00 H new ATOM 25 N TRP A 2 -5.451 -0.340 6.661 1.00 0.00 N ATOM 26 CA TRP A 2 -5.262 -1.758 6.367 1.00 0.00 C ATOM 27 C TRP A 2 -3.826 -2.024 5.916 1.00 0.00 C ATOM 28 O TRP A 2 -2.948 -1.180 6.098 1.00 0.00 O ATOM 29 CB TRP A 2 -6.258 -2.219 5.298 1.00 0.00 C ATOM 30 CG TRP A 2 -6.276 -1.354 4.073 1.00 0.00 C ATOM 31 CD1 TRP A 2 -5.433 -0.319 3.781 1.00 0.00 C ATOM 32 CD2 TRP A 2 -7.190 -1.449 2.974 1.00 0.00 C ATOM 33 NE1 TRP A 2 -5.766 0.233 2.569 1.00 0.00 N ATOM 34 CE2 TRP A 2 -6.840 -0.443 2.052 1.00 0.00 C ATOM 35 CE3 TRP A 2 -8.267 -2.287 2.676 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -7.530 -0.253 0.858 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -8.952 -2.099 1.490 1.00 0.00 C ATOM 38 CH2 TRP A 2 -8.581 -1.090 0.593 1.00 0.00 C ATOM 0 H TRP A 2 -6.058 0.149 6.003 1.00 0.00 H new ATOM 0 HA TRP A 2 -5.446 -2.329 7.277 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -6.016 -3.241 5.006 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -7.258 -2.240 5.731 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -4.623 0.016 4.412 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -5.291 1.019 2.125 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -8.560 -3.069 3.361 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -7.247 0.526 0.166 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -9.787 -2.741 1.251 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -9.135 -0.969 -0.326 1.00 0.00 H new ATOM 49 N CYS A 3 -3.586 -3.198 5.330 1.00 0.00 N ATOM 50 CA CYS A 3 -2.248 -3.559 4.861 1.00 0.00 C ATOM 51 C CYS A 3 -1.628 -2.438 4.030 1.00 0.00 C ATOM 52 O CYS A 3 -0.406 -2.347 3.919 1.00 0.00 O ATOM 53 CB CYS A 3 -2.290 -4.847 4.036 1.00 0.00 C ATOM 54 SG CYS A 3 -0.669 -5.664 3.865 1.00 0.00 S ATOM 0 H CYS A 3 -4.297 -3.912 5.170 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.628 -3.720 5.743 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.990 -5.542 4.500 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.678 -4.619 3.043 1.00 0.00 H new ATOM 59 N PHE A 4 -2.481 -1.591 3.452 1.00 0.00 N ATOM 60 CA PHE A 4 -2.032 -0.468 2.630 1.00 0.00 C ATOM 61 C PHE A 4 -1.797 -0.906 1.190 1.00 0.00 C ATOM 62 O PHE A 4 -0.740 -1.444 0.858 1.00 0.00 O ATOM 63 CB PHE A 4 -0.754 0.154 3.205 1.00 0.00 C ATOM 64 CG PHE A 4 -0.755 1.654 3.207 1.00 0.00 C ATOM 65 CD1 PHE A 4 -0.330 2.360 2.096 1.00 0.00 C ATOM 66 CD2 PHE A 4 -1.175 2.357 4.325 1.00 0.00 C ATOM 67 CE1 PHE A 4 -0.325 3.741 2.098 1.00 0.00 C ATOM 68 CE2 PHE A 4 -1.171 3.737 4.334 1.00 0.00 C ATOM 69 CZ PHE A 4 -0.744 4.430 3.218 1.00 0.00 C ATOM 0 H PHE A 4 -3.495 -1.663 3.540 1.00 0.00 H new ATOM 0 HA PHE A 4 -2.820 0.285 2.639 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -0.617 -0.201 4.227 1.00 0.00 H new ATOM 0 HB3 PHE A 4 0.101 -0.198 2.628 1.00 0.00 H new ATOM 0 HD1 PHE A 4 0.001 1.826 1.218 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -1.509 1.819 5.199 1.00 0.00 H new ATOM 0 HE1 PHE A 4 0.007 4.281 1.224 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -1.501 4.274 5.211 1.00 0.00 H new ATOM 0 HZ PHE A 4 -0.738 5.510 3.222 1.00 0.00 H new ATOM 79 N ARG A 5 -2.785 -0.663 0.334 1.00 0.00 N ATOM 80 CA ARG A 5 -2.682 -1.025 -1.075 1.00 0.00 C ATOM 81 C ARG A 5 -2.102 0.132 -1.883 1.00 0.00 C ATOM 82 O ARG A 5 -2.647 0.520 -2.916 1.00 0.00 O ATOM 83 CB ARG A 5 -4.052 -1.429 -1.627 1.00 0.00 C ATOM 84 CG ARG A 5 -5.049 -0.281 -1.703 1.00 0.00 C ATOM 85 CD ARG A 5 -5.912 -0.370 -2.954 1.00 0.00 C ATOM 86 NE ARG A 5 -5.681 0.752 -3.862 1.00 0.00 N ATOM 87 CZ ARG A 5 -4.752 0.763 -4.816 1.00 0.00 C ATOM 88 NH1 ARG A 5 -3.958 -0.286 -4.996 1.00 0.00 N ATOM 89 NH2 ARG A 5 -4.615 1.827 -5.595 1.00 0.00 N ATOM 0 H ARG A 5 -3.665 -0.217 0.592 1.00 0.00 H new ATOM 0 HA ARG A 5 -2.010 -1.878 -1.162 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -3.921 -1.850 -2.624 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -4.468 -2.217 -0.999 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -5.686 -0.293 -0.819 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -4.513 0.668 -1.697 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -5.702 -1.305 -3.473 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -6.963 -0.394 -2.668 1.00 0.00 H new ATOM 0 HE ARG A 5 -6.269 1.579 -3.758 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -4.057 -1.109 -4.401 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -3.249 -0.269 -5.729 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -5.221 2.637 -5.463 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -3.904 1.836 -6.326 1.00 0.00 H new ATOM 103 N VAL A 6 -0.988 0.675 -1.398 1.00 0.00 N ATOM 104 CA VAL A 6 -0.303 1.790 -2.049 1.00 0.00 C ATOM 105 C VAL A 6 -1.260 2.913 -2.442 1.00 0.00 C ATOM 106 O VAL A 6 -2.463 2.844 -2.187 1.00 0.00 O ATOM 107 CB VAL A 6 0.503 1.351 -3.298 1.00 0.00 C ATOM 108 CG1 VAL A 6 1.983 1.256 -2.960 1.00 0.00 C ATOM 109 CG2 VAL A 6 -0.005 0.029 -3.859 1.00 0.00 C ATOM 0 H VAL A 6 -0.534 0.355 -0.542 1.00 0.00 H new ATOM 0 HA VAL A 6 0.394 2.166 -1.300 1.00 0.00 H new ATOM 0 HB VAL A 6 0.363 2.108 -4.070 1.00 0.00 H new ATOM 0 HG11 VAL A 6 2.539 0.947 -3.845 1.00 0.00 H new ATOM 0 HG12 VAL A 6 2.343 2.229 -2.627 1.00 0.00 H new ATOM 0 HG13 VAL A 6 2.129 0.524 -2.166 1.00 0.00 H new ATOM 0 HG21 VAL A 6 0.585 -0.246 -4.734 1.00 0.00 H new ATOM 0 HG22 VAL A 6 0.088 -0.748 -3.100 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -1.052 0.133 -4.145 1.00 0.00 H new ATOM 119 N CYS A 7 -0.689 3.949 -3.062 1.00 0.00 N ATOM 120 CA CYS A 7 -1.419 5.136 -3.516 1.00 0.00 C ATOM 121 C CYS A 7 -2.762 5.314 -2.816 1.00 0.00 C ATOM 122 O CYS A 7 -3.812 5.362 -3.456 1.00 0.00 O ATOM 123 CB CYS A 7 -1.598 5.091 -5.033 1.00 0.00 C ATOM 124 SG CYS A 7 -0.025 5.188 -5.952 1.00 0.00 S ATOM 0 H CYS A 7 0.310 3.987 -3.266 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.818 6.005 -3.247 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.112 4.169 -5.303 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.241 5.916 -5.340 1.00 0.00 H new ATOM 129 N TYR A 8 -2.703 5.432 -1.494 1.00 0.00 N ATOM 130 CA TYR A 8 -3.891 5.626 -0.671 1.00 0.00 C ATOM 131 C TYR A 8 -3.523 5.587 0.806 1.00 0.00 C ATOM 132 O TYR A 8 -2.394 5.246 1.167 1.00 0.00 O ATOM 133 CB TYR A 8 -4.952 4.558 -0.967 1.00 0.00 C ATOM 134 CG TYR A 8 -6.350 4.976 -0.565 1.00 0.00 C ATOM 135 CD1 TYR A 8 -6.815 6.258 -0.830 1.00 0.00 C ATOM 136 CD2 TYR A 8 -7.203 4.091 0.084 1.00 0.00 C ATOM 137 CE1 TYR A 8 -8.088 6.647 -0.459 1.00 0.00 C ATOM 138 CE2 TYR A 8 -8.478 4.474 0.459 1.00 0.00 C ATOM 139 CZ TYR A 8 -8.916 5.753 0.184 1.00 0.00 C ATOM 140 OH TYR A 8 -10.183 6.137 0.557 1.00 0.00 O ATOM 0 H TYR A 8 -1.832 5.396 -0.964 1.00 0.00 H new ATOM 0 HA TYR A 8 -4.308 6.603 -0.914 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.941 4.330 -2.033 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.690 3.640 -0.442 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -6.171 6.963 -1.335 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -6.865 3.088 0.299 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -8.433 7.648 -0.672 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -9.128 3.775 0.965 1.00 0.00 H new ATOM 0 HH TYR A 8 -10.635 5.388 0.998 1.00 0.00 H new ATOM 150 N ARG A 9 -4.483 5.940 1.657 1.00 0.00 N ATOM 151 CA ARG A 9 -4.281 5.940 3.101 1.00 0.00 C ATOM 152 C ARG A 9 -2.933 6.545 3.495 1.00 0.00 C ATOM 153 O ARG A 9 -2.387 6.216 4.547 1.00 0.00 O ATOM 154 CB ARG A 9 -4.387 4.511 3.642 1.00 0.00 C ATOM 155 CG ARG A 9 -5.649 3.788 3.202 1.00 0.00 C ATOM 156 CD ARG A 9 -6.898 4.494 3.705 1.00 0.00 C ATOM 157 NE ARG A 9 -7.864 3.558 4.274 1.00 0.00 N ATOM 158 CZ ARG A 9 -9.093 3.901 4.654 1.00 0.00 C ATOM 159 NH1 ARG A 9 -9.510 5.154 4.520 1.00 0.00 N ATOM 160 NH2 ARG A 9 -9.907 2.990 5.166 1.00 0.00 N ATOM 0 H ARG A 9 -5.416 6.232 1.367 1.00 0.00 H new ATOM 0 HA ARG A 9 -5.061 6.562 3.540 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -3.518 3.941 3.313 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -4.356 4.540 4.731 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -5.676 3.730 2.114 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -5.633 2.764 3.576 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -6.619 5.230 4.459 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -7.362 5.039 2.883 1.00 0.00 H new ATOM 0 HE ARG A 9 -7.581 2.585 4.387 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -8.888 5.859 4.124 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -10.452 5.412 4.813 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -9.592 2.025 5.269 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -10.848 3.253 5.457 1.00 0.00 H new ATOM 174 N GLY A 10 -2.401 7.434 2.658 1.00 0.00 N ATOM 175 CA GLY A 10 -1.128 8.054 2.973 1.00 0.00 C ATOM 176 C GLY A 10 -0.282 8.377 1.754 1.00 0.00 C ATOM 177 O GLY A 10 0.009 9.544 1.494 1.00 0.00 O ATOM 0 H GLY A 10 -2.824 7.732 1.779 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.311 8.973 3.530 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.564 7.390 3.629 1.00 0.00 H new ATOM 181 N ILE A 11 0.131 7.350 1.014 1.00 0.00 N ATOM 182 CA ILE A 11 0.972 7.556 -0.169 1.00 0.00 C ATOM 183 C ILE A 11 1.199 6.252 -0.934 1.00 0.00 C ATOM 184 O ILE A 11 0.591 5.229 -0.625 1.00 0.00 O ATOM 185 CB ILE A 11 2.345 8.160 0.213 1.00 0.00 C ATOM 186 CG1 ILE A 11 2.758 7.729 1.627 1.00 0.00 C ATOM 187 CG2 ILE A 11 2.303 9.677 0.110 1.00 0.00 C ATOM 188 CD1 ILE A 11 2.655 6.237 1.866 1.00 0.00 C ATOM 0 H ILE A 11 -0.099 6.375 1.208 1.00 0.00 H new ATOM 0 HA ILE A 11 0.436 8.256 -0.811 1.00 0.00 H new ATOM 0 HB ILE A 11 3.090 7.783 -0.488 1.00 0.00 H new ATOM 0 HG12 ILE A 11 3.785 8.046 1.808 1.00 0.00 H new ATOM 0 HG13 ILE A 11 2.131 8.248 2.352 1.00 0.00 H new ATOM 0 HG21 ILE A 11 3.276 10.087 0.382 1.00 0.00 H new ATOM 0 HG22 ILE A 11 2.060 9.966 -0.913 1.00 0.00 H new ATOM 0 HG23 ILE A 11 1.543 10.067 0.787 1.00 0.00 H new ATOM 0 HD11 ILE A 11 2.963 6.010 2.887 1.00 0.00 H new ATOM 0 HD12 ILE A 11 1.624 5.915 1.718 1.00 0.00 H new ATOM 0 HD13 ILE A 11 3.303 5.711 1.165 1.00 0.00 H new ATOM 200 N CYS A 12 2.078 6.296 -1.938 1.00 0.00 N ATOM 201 CA CYS A 12 2.374 5.114 -2.741 1.00 0.00 C ATOM 202 C CYS A 12 3.670 4.441 -2.298 1.00 0.00 C ATOM 203 O CYS A 12 4.765 4.903 -2.621 1.00 0.00 O ATOM 204 CB CYS A 12 2.473 5.469 -4.229 1.00 0.00 C ATOM 205 SG CYS A 12 1.100 6.488 -4.864 1.00 0.00 S ATOM 0 H CYS A 12 2.593 7.133 -2.211 1.00 0.00 H new ATOM 0 HA CYS A 12 1.549 4.417 -2.590 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.410 5.999 -4.400 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.519 4.546 -4.806 1.00 0.00 H new ATOM 210 N TYR A 13 3.536 3.332 -1.579 1.00 0.00 N ATOM 211 CA TYR A 13 4.691 2.574 -1.116 1.00 0.00 C ATOM 212 C TYR A 13 4.419 1.074 -1.245 1.00 0.00 C ATOM 213 O TYR A 13 3.791 0.458 -0.384 1.00 0.00 O ATOM 214 CB TYR A 13 5.057 2.976 0.323 1.00 0.00 C ATOM 215 CG TYR A 13 4.477 2.098 1.411 1.00 0.00 C ATOM 216 CD1 TYR A 13 3.233 2.373 1.965 1.00 0.00 C ATOM 217 CD2 TYR A 13 5.177 0.996 1.886 1.00 0.00 C ATOM 218 CE1 TYR A 13 2.704 1.576 2.960 1.00 0.00 C ATOM 219 CE2 TYR A 13 4.655 0.193 2.881 1.00 0.00 C ATOM 220 CZ TYR A 13 3.418 0.487 3.417 1.00 0.00 C ATOM 221 OH TYR A 13 2.894 -0.311 4.408 1.00 0.00 O ATOM 0 H TYR A 13 2.636 2.938 -1.304 1.00 0.00 H new ATOM 0 HA TYR A 13 5.552 2.808 -1.743 1.00 0.00 H new ATOM 0 HB2 TYR A 13 6.143 2.973 0.418 1.00 0.00 H new ATOM 0 HB3 TYR A 13 4.725 4.001 0.491 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.671 3.224 1.611 1.00 0.00 H new ATOM 0 HD2 TYR A 13 6.146 0.763 1.470 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.735 1.804 3.379 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.212 -0.661 3.238 1.00 0.00 H new ATOM 0 HH TYR A 13 3.523 -1.034 4.613 1.00 0.00 H new ATOM 231 N ARG A 14 4.872 0.500 -2.353 1.00 0.00 N ATOM 232 CA ARG A 14 4.663 -0.917 -2.623 1.00 0.00 C ATOM 233 C ARG A 14 5.423 -1.789 -1.631 1.00 0.00 C ATOM 234 O ARG A 14 6.600 -2.092 -1.827 1.00 0.00 O ATOM 235 CB ARG A 14 5.093 -1.241 -4.055 1.00 0.00 C ATOM 236 CG ARG A 14 4.500 -0.299 -5.093 1.00 0.00 C ATOM 237 CD ARG A 14 5.442 -0.100 -6.271 1.00 0.00 C ATOM 238 NE ARG A 14 4.959 -0.768 -7.476 1.00 0.00 N ATOM 239 CZ ARG A 14 5.655 -0.853 -8.607 1.00 0.00 C ATOM 240 NH1 ARG A 14 6.864 -0.313 -8.693 1.00 0.00 N ATOM 241 NH2 ARG A 14 5.140 -1.479 -9.656 1.00 0.00 N ATOM 0 H ARG A 14 5.388 0.995 -3.080 1.00 0.00 H new ATOM 0 HA ARG A 14 3.601 -1.133 -2.508 1.00 0.00 H new ATOM 0 HB2 ARG A 14 6.180 -1.200 -4.118 1.00 0.00 H new ATOM 0 HB3 ARG A 14 4.798 -2.263 -4.292 1.00 0.00 H new ATOM 0 HG2 ARG A 14 3.551 -0.700 -5.449 1.00 0.00 H new ATOM 0 HG3 ARG A 14 4.286 0.665 -4.631 1.00 0.00 H new ATOM 0 HD2 ARG A 14 5.556 0.966 -6.468 1.00 0.00 H new ATOM 0 HD3 ARG A 14 6.429 -0.484 -6.015 1.00 0.00 H new ATOM 0 HE ARG A 14 4.033 -1.195 -7.449 1.00 0.00 H new ATOM 0 HH11 ARG A 14 7.265 0.171 -7.889 1.00 0.00 H new ATOM 0 HH12 ARG A 14 7.392 -0.382 -9.563 1.00 0.00 H new ATOM 0 HH21 ARG A 14 4.211 -1.895 -9.596 1.00 0.00 H new ATOM 0 HH22 ARG A 14 5.673 -1.544 -10.523 1.00 0.00 H new ATOM 255 N ARG A 15 4.737 -2.196 -0.564 1.00 0.00 N ATOM 256 CA ARG A 15 5.344 -3.041 0.461 1.00 0.00 C ATOM 257 C ARG A 15 4.344 -3.359 1.573 1.00 0.00 C ATOM 258 O ARG A 15 4.475 -2.877 2.698 1.00 0.00 O ATOM 259 CB ARG A 15 6.583 -2.358 1.048 1.00 0.00 C ATOM 260 CG ARG A 15 7.743 -3.312 1.292 1.00 0.00 C ATOM 261 CD ARG A 15 7.494 -4.196 2.503 1.00 0.00 C ATOM 262 NE ARG A 15 7.921 -5.573 2.271 1.00 0.00 N ATOM 263 CZ ARG A 15 7.512 -6.610 3.000 1.00 0.00 C ATOM 264 NH1 ARG A 15 6.672 -6.431 4.011 1.00 0.00 N ATOM 265 NH2 ARG A 15 7.950 -7.830 2.720 1.00 0.00 N ATOM 0 H ARG A 15 3.762 -1.954 -0.388 1.00 0.00 H new ATOM 0 HA ARG A 15 5.643 -3.978 -0.008 1.00 0.00 H new ATOM 0 HB2 ARG A 15 6.908 -1.569 0.370 1.00 0.00 H new ATOM 0 HB3 ARG A 15 6.313 -1.879 1.989 1.00 0.00 H new ATOM 0 HG2 ARG A 15 7.894 -3.935 0.411 1.00 0.00 H new ATOM 0 HG3 ARG A 15 8.660 -2.741 1.440 1.00 0.00 H new ATOM 0 HD2 ARG A 15 8.027 -3.791 3.363 1.00 0.00 H new ATOM 0 HD3 ARG A 15 6.432 -4.182 2.750 1.00 0.00 H new ATOM 0 HE ARG A 15 8.571 -5.751 1.505 1.00 0.00 H new ATOM 0 HH11 ARG A 15 6.335 -5.495 4.234 1.00 0.00 H new ATOM 0 HH12 ARG A 15 6.363 -7.230 4.565 1.00 0.00 H new ATOM 0 HH21 ARG A 15 8.600 -7.974 1.947 1.00 0.00 H new ATOM 0 HH22 ARG A 15 7.637 -8.625 3.278 1.00 0.00 H new ATOM 279 N CYS A 16 3.344 -4.178 1.249 1.00 0.00 N ATOM 280 CA CYS A 16 2.325 -4.564 2.221 1.00 0.00 C ATOM 281 C CYS A 16 2.485 -6.030 2.620 1.00 0.00 C ATOM 282 O CYS A 16 2.124 -6.426 3.728 1.00 0.00 O ATOM 283 CB CYS A 16 0.919 -4.287 1.653 1.00 0.00 C ATOM 284 SG CYS A 16 -0.303 -5.633 1.866 1.00 0.00 S ATOM 0 H CYS A 16 3.219 -4.586 0.322 1.00 0.00 H new ATOM 0 HA CYS A 16 2.453 -3.963 3.122 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.527 -3.387 2.127 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.013 -4.072 0.589 1.00 0.00 H new ATOM 289 N ARG A 17 3.032 -6.825 1.710 1.00 0.00 N ATOM 290 CA ARG A 17 3.242 -8.245 1.968 1.00 0.00 C ATOM 291 C ARG A 17 4.556 -8.722 1.358 1.00 0.00 C ATOM 292 O ARG A 17 4.936 -8.199 0.289 1.00 0.00 O ATOM 293 CB ARG A 17 2.077 -9.066 1.408 1.00 0.00 C ATOM 294 CG ARG A 17 1.923 -8.959 -0.100 1.00 0.00 C ATOM 295 CD ARG A 17 0.831 -7.971 -0.482 1.00 0.00 C ATOM 296 NE ARG A 17 -0.479 -8.381 0.020 1.00 0.00 N ATOM 297 CZ ARG A 17 -1.612 -7.737 -0.253 1.00 0.00 C ATOM 298 NH1 ARG A 17 -1.598 -6.654 -1.021 1.00 0.00 N ATOM 299 NH2 ARG A 17 -2.761 -8.177 0.241 1.00 0.00 N ATOM 300 OXT ARG A 17 5.195 -9.616 1.953 1.00 0.00 O ATOM 0 H ARG A 17 3.338 -6.513 0.788 1.00 0.00 H new ATOM 0 HA ARG A 17 3.292 -8.388 3.047 1.00 0.00 H new ATOM 0 HB2 ARG A 17 2.220 -10.113 1.676 1.00 0.00 H new ATOM 0 HB3 ARG A 17 1.152 -8.739 1.883 1.00 0.00 H new ATOM 0 HG2 ARG A 17 2.869 -8.646 -0.542 1.00 0.00 H new ATOM 0 HG3 ARG A 17 1.688 -9.940 -0.513 1.00 0.00 H new ATOM 0 HD2 ARG A 17 1.079 -6.986 -0.086 1.00 0.00 H new ATOM 0 HD3 ARG A 17 0.790 -7.877 -1.567 1.00 0.00 H new ATOM 0 HE ARG A 17 -0.528 -9.209 0.614 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -0.717 -6.312 -1.405 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -2.468 -6.164 -1.227 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -2.777 -9.009 0.831 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -3.629 -7.683 0.032 1.00 0.00 H new TER 314 ARG A 17