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+ -107:sc= 0.0773 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ -158:sc= 0 (180deg=-0.365) 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 -8.276 -6.035 8.819 1.00 0.00 N ATOM 2 CA LYS A 1 -6.967 -5.653 8.228 1.00 0.00 C ATOM 3 C LYS A 1 -5.934 -5.372 9.315 1.00 0.00 C ATOM 4 O LYS A 1 -6.266 -5.308 10.499 1.00 0.00 O ATOM 5 CB LYS A 1 -7.169 -4.411 7.358 1.00 0.00 C ATOM 6 CG LYS A 1 -7.520 -4.734 5.913 1.00 0.00 C ATOM 7 CD LYS A 1 -6.400 -4.337 4.962 1.00 0.00 C ATOM 8 CE LYS A 1 -5.100 -5.049 5.303 1.00 0.00 C ATOM 9 NZ LYS A 1 -4.451 -5.627 4.094 1.00 0.00 N ATOM 0 H1 LYS A 1 -8.435 -7.054 8.682 1.00 0.00 H new ATOM 0 H2 LYS A 1 -8.274 -5.818 9.836 1.00 0.00 H new ATOM 0 H3 LYS A 1 -9.037 -5.501 8.353 1.00 0.00 H new ATOM 0 HA LYS A 1 -6.592 -6.479 7.623 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -7.962 -3.800 7.789 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -6.259 -3.811 7.377 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -7.719 -5.801 5.816 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -8.436 -4.212 5.635 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -6.689 -4.575 3.938 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -6.248 -3.259 5.007 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -4.417 -4.348 5.782 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -5.299 -5.843 6.023 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -3.806 -6.392 4.378 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -5.180 -6.007 3.457 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -3.913 -4.886 3.601 1.00 0.00 H new ATOM 25 N TRP A 2 -4.681 -5.203 8.905 1.00 0.00 N ATOM 26 CA TRP A 2 -3.601 -4.930 9.844 1.00 0.00 C ATOM 27 C TRP A 2 -3.478 -3.438 10.113 1.00 0.00 C ATOM 28 O TRP A 2 -3.444 -2.999 11.262 1.00 0.00 O ATOM 29 CB TRP A 2 -2.276 -5.478 9.309 1.00 0.00 C ATOM 30 CG TRP A 2 -1.695 -6.567 10.159 1.00 0.00 C ATOM 31 CD1 TRP A 2 -2.343 -7.672 10.633 1.00 0.00 C ATOM 32 CD2 TRP A 2 -0.347 -6.655 10.640 1.00 0.00 C ATOM 33 NE1 TRP A 2 -1.483 -8.442 11.376 1.00 0.00 N ATOM 34 CE2 TRP A 2 -0.253 -7.839 11.396 1.00 0.00 C ATOM 35 CE3 TRP A 2 0.787 -5.851 10.504 1.00 0.00 C ATOM 36 CZ2 TRP A 2 0.932 -8.235 12.013 1.00 0.00 C ATOM 37 CZ3 TRP A 2 1.961 -6.245 11.118 1.00 0.00 C ATOM 38 CH2 TRP A 2 2.026 -7.428 11.862 1.00 0.00 C ATOM 0 H TRP A 2 -4.389 -5.250 7.929 1.00 0.00 H new ATOM 0 HA TRP A 2 -3.837 -5.430 10.783 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -2.430 -5.859 8.299 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -1.557 -4.662 9.236 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -3.381 -7.906 10.450 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -1.721 -9.320 11.838 1.00 0.00 H new ATOM 0 HE3 TRP A 2 0.747 -4.938 9.929 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 0.985 -9.147 12.590 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 2.843 -5.629 11.022 1.00 0.00 H new ATOM 0 HH2 TRP A 2 2.959 -7.710 12.327 1.00 0.00 H new ATOM 49 N CYS A 3 -3.413 -2.669 9.040 1.00 0.00 N ATOM 50 CA CYS A 3 -3.293 -1.219 9.141 1.00 0.00 C ATOM 51 C CYS A 3 -3.932 -0.531 7.944 1.00 0.00 C ATOM 52 O CYS A 3 -5.051 -0.025 8.030 1.00 0.00 O ATOM 53 CB CYS A 3 -1.823 -0.818 9.275 1.00 0.00 C ATOM 54 SG CYS A 3 -1.036 -1.433 10.803 1.00 0.00 S ATOM 0 H CYS A 3 -3.441 -3.023 8.084 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.826 -0.894 10.034 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.272 -1.196 8.414 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.747 0.269 9.249 1.00 0.00 H new ATOM 59 N PHE A 4 -3.219 -0.516 6.830 1.00 0.00 N ATOM 60 CA PHE A 4 -3.720 0.112 5.611 1.00 0.00 C ATOM 61 C PHE A 4 -2.758 -0.090 4.443 1.00 0.00 C ATOM 62 O PHE A 4 -1.636 0.416 4.455 1.00 0.00 O ATOM 63 CB PHE A 4 -3.951 1.607 5.842 1.00 0.00 C ATOM 64 CG PHE A 4 -2.695 2.367 6.161 1.00 0.00 C ATOM 65 CD1 PHE A 4 -2.205 2.406 7.457 1.00 0.00 C ATOM 66 CD2 PHE A 4 -2.007 3.045 5.168 1.00 0.00 C ATOM 67 CE1 PHE A 4 -1.052 3.105 7.756 1.00 0.00 C ATOM 68 CE2 PHE A 4 -0.852 3.745 5.460 1.00 0.00 C ATOM 69 CZ PHE A 4 -0.374 3.776 6.755 1.00 0.00 C ATOM 0 H PHE A 4 -2.291 -0.930 6.741 1.00 0.00 H new ATOM 0 HA PHE A 4 -4.667 -0.365 5.357 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -4.410 2.037 4.952 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -4.661 1.735 6.660 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -2.731 1.884 8.242 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -2.378 3.026 4.154 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -0.681 3.127 8.770 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -0.324 4.267 4.676 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.528 4.323 6.986 1.00 0.00 H new ATOM 79 N ARG A 5 -3.212 -0.826 3.433 1.00 0.00 N ATOM 80 CA ARG A 5 -2.400 -1.091 2.249 1.00 0.00 C ATOM 81 C ARG A 5 -2.678 -0.053 1.167 1.00 0.00 C ATOM 82 O ARG A 5 -3.306 -0.352 0.151 1.00 0.00 O ATOM 83 CB ARG A 5 -2.691 -2.496 1.713 1.00 0.00 C ATOM 84 CG ARG A 5 -1.467 -3.204 1.153 1.00 0.00 C ATOM 85 CD ARG A 5 -0.995 -2.568 -0.146 1.00 0.00 C ATOM 86 NE ARG A 5 -1.134 -3.474 -1.282 1.00 0.00 N ATOM 87 CZ ARG A 5 -0.293 -4.475 -1.541 1.00 0.00 C ATOM 88 NH1 ARG A 5 0.743 -4.702 -0.745 1.00 0.00 N ATOM 89 NH2 ARG A 5 -0.492 -5.250 -2.598 1.00 0.00 N ATOM 0 H ARG A 5 -4.139 -1.250 3.410 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.349 -1.029 2.530 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -3.114 -3.101 2.515 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -3.449 -2.427 0.932 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -0.662 -3.174 1.887 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -1.701 -4.254 0.980 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -1.568 -1.660 -0.334 1.00 0.00 H new ATOM 0 HD3 ARG A 5 0.049 -2.271 -0.045 1.00 0.00 H new ATOM 0 HE ARG A 5 -1.921 -3.333 -1.915 1.00 0.00 H new ATOM 0 HH11 ARG A 5 0.899 -4.109 0.070 1.00 0.00 H new ATOM 0 HH12 ARG A 5 1.383 -5.469 -0.948 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -1.288 -5.080 -3.212 1.00 0.00 H new ATOM 0 HH22 ARG A 5 0.151 -6.016 -2.797 1.00 0.00 H new ATOM 103 N VAL A 6 -2.207 1.172 1.392 1.00 0.00 N ATOM 104 CA VAL A 6 -2.408 2.258 0.437 1.00 0.00 C ATOM 105 C VAL A 6 -1.812 3.565 0.965 1.00 0.00 C ATOM 106 O VAL A 6 -1.064 3.563 1.943 1.00 0.00 O ATOM 107 CB VAL A 6 -3.914 2.449 0.115 1.00 0.00 C ATOM 108 CG1 VAL A 6 -4.570 3.448 1.062 1.00 0.00 C ATOM 109 CG2 VAL A 6 -4.103 2.872 -1.336 1.00 0.00 C ATOM 0 H VAL A 6 -1.684 1.437 2.227 1.00 0.00 H new ATOM 0 HA VAL A 6 -1.892 1.987 -0.484 1.00 0.00 H new ATOM 0 HB VAL A 6 -4.408 1.488 0.262 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -5.624 3.555 0.805 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.481 3.090 2.088 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -4.075 4.415 0.971 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -5.166 3.001 -1.542 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -3.583 3.814 -1.511 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -3.696 2.105 -1.995 1.00 0.00 H new ATOM 119 N CYS A 7 -2.144 4.678 0.315 1.00 0.00 N ATOM 120 CA CYS A 7 -1.637 5.980 0.728 1.00 0.00 C ATOM 121 C CYS A 7 -2.605 6.667 1.686 1.00 0.00 C ATOM 122 O CYS A 7 -3.738 6.982 1.322 1.00 0.00 O ATOM 123 CB CYS A 7 -1.385 6.867 -0.493 1.00 0.00 C ATOM 124 SG CYS A 7 -0.472 6.048 -1.844 1.00 0.00 S ATOM 0 H CYS A 7 -2.760 4.702 -0.497 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.694 5.823 1.251 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.343 7.216 -0.878 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.828 7.749 -0.177 1.00 0.00 H new ATOM 129 N TYR A 8 -2.147 6.895 2.913 1.00 0.00 N ATOM 130 CA TYR A 8 -2.965 7.543 3.932 1.00 0.00 C ATOM 131 C TYR A 8 -2.300 8.825 4.427 1.00 0.00 C ATOM 132 O TYR A 8 -1.191 9.155 4.010 1.00 0.00 O ATOM 133 CB TYR A 8 -3.195 6.591 5.108 1.00 0.00 C ATOM 134 CG TYR A 8 -4.489 5.813 5.021 1.00 0.00 C ATOM 135 CD1 TYR A 8 -4.876 5.202 3.835 1.00 0.00 C ATOM 136 CD2 TYR A 8 -5.323 5.690 6.125 1.00 0.00 C ATOM 137 CE1 TYR A 8 -6.057 4.490 3.752 1.00 0.00 C ATOM 138 CE2 TYR A 8 -6.505 4.979 6.050 1.00 0.00 C ATOM 139 CZ TYR A 8 -6.868 4.381 4.862 1.00 0.00 C ATOM 140 OH TYR A 8 -8.044 3.671 4.782 1.00 0.00 O ATOM 0 H TYR A 8 -1.211 6.640 3.226 1.00 0.00 H new ATOM 0 HA TYR A 8 -3.925 7.800 3.485 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -2.363 5.889 5.163 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -3.189 7.165 6.034 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -4.243 5.285 2.964 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -5.043 6.158 7.057 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -6.344 4.021 2.822 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -7.142 4.892 6.918 1.00 0.00 H new ATOM 0 HH TYR A 8 -8.497 3.690 5.651 1.00 0.00 H new ATOM 150 N ARG A 9 -2.990 9.533 5.324 1.00 0.00 N ATOM 151 CA ARG A 9 -2.491 10.785 5.906 1.00 0.00 C ATOM 152 C ARG A 9 -1.643 11.588 4.911 1.00 0.00 C ATOM 153 O ARG A 9 -2.170 12.425 4.177 1.00 0.00 O ATOM 154 CB ARG A 9 -1.691 10.495 7.185 1.00 0.00 C ATOM 155 CG ARG A 9 -1.321 9.030 7.356 1.00 0.00 C ATOM 156 CD ARG A 9 -0.346 8.827 8.501 1.00 0.00 C ATOM 157 NE ARG A 9 -0.721 9.592 9.688 1.00 0.00 N ATOM 158 CZ ARG A 9 -1.633 9.192 10.572 1.00 0.00 C ATOM 159 NH1 ARG A 9 -2.271 8.041 10.404 1.00 0.00 N ATOM 160 NH2 ARG A 9 -1.908 9.947 11.627 1.00 0.00 N ATOM 0 H ARG A 9 -3.909 9.257 5.668 1.00 0.00 H new ATOM 0 HA ARG A 9 -3.357 11.397 6.157 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -0.779 11.092 7.176 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -2.274 10.816 8.048 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.223 8.446 7.538 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.880 8.656 6.432 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -0.300 7.768 8.753 1.00 0.00 H new ATOM 0 HD3 ARG A 9 0.653 9.122 8.181 1.00 0.00 H new ATOM 0 HE ARG A 9 -0.257 10.486 9.849 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -2.064 7.457 9.594 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -2.968 7.740 11.085 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -1.421 10.833 11.761 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -2.606 9.641 12.305 1.00 0.00 H new ATOM 174 N GLY A 10 -0.338 11.328 4.889 1.00 0.00 N ATOM 175 CA GLY A 10 0.542 12.038 3.979 1.00 0.00 C ATOM 176 C GLY A 10 1.674 11.166 3.465 1.00 0.00 C ATOM 177 O GLY A 10 2.674 11.673 2.958 1.00 0.00 O ATOM 0 H GLY A 10 0.124 10.640 5.484 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.038 12.410 3.134 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.959 12.907 4.487 1.00 0.00 H new ATOM 181 N ILE A 11 1.516 9.852 3.599 1.00 0.00 N ATOM 182 CA ILE A 11 2.528 8.909 3.148 1.00 0.00 C ATOM 183 C ILE A 11 1.878 7.586 2.742 1.00 0.00 C ATOM 184 O ILE A 11 0.821 7.223 3.260 1.00 0.00 O ATOM 185 CB ILE A 11 3.586 8.668 4.246 1.00 0.00 C ATOM 186 CG1 ILE A 11 4.832 7.993 3.658 1.00 0.00 C ATOM 187 CG2 ILE A 11 3.005 7.848 5.394 1.00 0.00 C ATOM 188 CD1 ILE A 11 4.684 6.501 3.447 1.00 0.00 C ATOM 0 H ILE A 11 0.693 9.418 4.018 1.00 0.00 H new ATOM 0 HA ILE A 11 3.028 9.338 2.280 1.00 0.00 H new ATOM 0 HB ILE A 11 3.885 9.636 4.649 1.00 0.00 H new ATOM 0 HG12 ILE A 11 5.070 8.462 2.704 1.00 0.00 H new ATOM 0 HG13 ILE A 11 5.677 8.173 4.322 1.00 0.00 H new ATOM 0 HG21 ILE A 11 3.771 7.692 6.154 1.00 0.00 H new ATOM 0 HG22 ILE A 11 2.162 8.382 5.832 1.00 0.00 H new ATOM 0 HG23 ILE A 11 2.667 6.883 5.017 1.00 0.00 H new ATOM 0 HD11 ILE A 11 5.607 6.099 3.029 1.00 0.00 H new ATOM 0 HD12 ILE A 11 4.477 6.017 4.402 1.00 0.00 H new ATOM 0 HD13 ILE A 11 3.861 6.311 2.758 1.00 0.00 H new ATOM 200 N CYS A 12 2.507 6.871 1.816 1.00 0.00 N ATOM 201 CA CYS A 12 1.974 5.598 1.350 1.00 0.00 C ATOM 202 C CYS A 12 2.741 4.433 1.954 1.00 0.00 C ATOM 203 O CYS A 12 3.943 4.282 1.733 1.00 0.00 O ATOM 204 CB CYS A 12 2.017 5.527 -0.177 1.00 0.00 C ATOM 205 SG CYS A 12 0.625 4.611 -0.916 1.00 0.00 S ATOM 0 H CYS A 12 3.383 7.151 1.375 1.00 0.00 H new ATOM 0 HA CYS A 12 0.936 5.527 1.675 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.025 6.541 -0.578 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.951 5.056 -0.482 1.00 0.00 H new ATOM 210 N TYR A 13 2.035 3.608 2.719 1.00 0.00 N ATOM 211 CA TYR A 13 2.646 2.454 3.359 1.00 0.00 C ATOM 212 C TYR A 13 1.981 1.157 2.902 1.00 0.00 C ATOM 213 O TYR A 13 0.795 1.139 2.564 1.00 0.00 O ATOM 214 CB TYR A 13 2.555 2.586 4.883 1.00 0.00 C ATOM 215 CG TYR A 13 3.864 2.957 5.544 1.00 0.00 C ATOM 216 CD1 TYR A 13 4.814 3.718 4.875 1.00 0.00 C ATOM 217 CD2 TYR A 13 4.149 2.546 6.841 1.00 0.00 C ATOM 218 CE1 TYR A 13 6.011 4.057 5.478 1.00 0.00 C ATOM 219 CE2 TYR A 13 5.342 2.882 7.450 1.00 0.00 C ATOM 220 CZ TYR A 13 6.269 3.637 6.765 1.00 0.00 C ATOM 221 OH TYR A 13 7.459 3.974 7.368 1.00 0.00 O ATOM 0 H TYR A 13 1.039 3.719 2.910 1.00 0.00 H new ATOM 0 HA TYR A 13 3.695 2.419 3.066 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.808 3.341 5.129 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.203 1.642 5.300 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.614 4.050 3.867 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.425 1.954 7.381 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.740 4.648 4.943 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.547 2.555 8.458 1.00 0.00 H new ATOM 0 HH TYR A 13 7.484 3.601 8.274 1.00 0.00 H new ATOM 231 N ARG A 14 2.756 0.077 2.896 1.00 0.00 N ATOM 232 CA ARG A 14 2.255 -1.230 2.485 1.00 0.00 C ATOM 233 C ARG A 14 1.110 -1.684 3.393 1.00 0.00 C ATOM 234 O ARG A 14 0.420 -0.857 3.987 1.00 0.00 O ATOM 235 CB ARG A 14 3.392 -2.256 2.501 1.00 0.00 C ATOM 236 CG ARG A 14 3.400 -3.173 1.287 1.00 0.00 C ATOM 237 CD ARG A 14 4.554 -4.163 1.341 1.00 0.00 C ATOM 238 NE ARG A 14 4.096 -5.544 1.187 1.00 0.00 N ATOM 239 CZ ARG A 14 4.892 -6.555 0.851 1.00 0.00 C ATOM 240 NH1 ARG A 14 6.185 -6.347 0.630 1.00 0.00 N ATOM 241 NH2 ARG A 14 4.397 -7.779 0.734 1.00 0.00 N ATOM 0 H ARG A 14 3.738 0.082 3.172 1.00 0.00 H new ATOM 0 HA ARG A 14 1.868 -1.149 1.469 1.00 0.00 H new ATOM 0 HB2 ARG A 14 4.345 -1.730 2.555 1.00 0.00 H new ATOM 0 HB3 ARG A 14 3.311 -2.862 3.403 1.00 0.00 H new ATOM 0 HG2 ARG A 14 2.456 -3.716 1.234 1.00 0.00 H new ATOM 0 HG3 ARG A 14 3.475 -2.575 0.379 1.00 0.00 H new ATOM 0 HD2 ARG A 14 5.271 -3.928 0.554 1.00 0.00 H new ATOM 0 HD3 ARG A 14 5.078 -4.058 2.291 1.00 0.00 H new ATOM 0 HE ARG A 14 3.108 -5.743 1.347 1.00 0.00 H new ATOM 0 HH11 ARG A 14 6.573 -5.408 0.718 1.00 0.00 H new ATOM 0 HH12 ARG A 14 6.790 -7.127 0.373 1.00 0.00 H new ATOM 0 HH21 ARG A 14 3.405 -7.946 0.902 1.00 0.00 H new ATOM 0 HH22 ARG A 14 5.008 -8.554 0.476 1.00 0.00 H new ATOM 255 N ARG A 15 0.911 -2.999 3.496 1.00 0.00 N ATOM 256 CA ARG A 15 -0.154 -3.555 4.329 1.00 0.00 C ATOM 257 C ARG A 15 -0.183 -2.892 5.704 1.00 0.00 C ATOM 258 O ARG A 15 -1.234 -2.789 6.336 1.00 0.00 O ATOM 259 CB ARG A 15 0.032 -5.067 4.477 1.00 0.00 C ATOM 260 CG ARG A 15 -0.991 -5.725 5.390 1.00 0.00 C ATOM 261 CD ARG A 15 -0.321 -6.598 6.438 1.00 0.00 C ATOM 262 NE ARG A 15 0.064 -7.901 5.904 1.00 0.00 N ATOM 263 CZ ARG A 15 0.869 -8.754 6.535 1.00 0.00 C ATOM 264 NH1 ARG A 15 1.374 -8.443 7.723 1.00 0.00 N ATOM 265 NH2 ARG A 15 1.169 -9.917 5.977 1.00 0.00 N ATOM 0 H ARG A 15 1.474 -3.698 3.012 1.00 0.00 H new ATOM 0 HA ARG A 15 -1.107 -3.356 3.839 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -0.024 -5.529 3.491 1.00 0.00 H new ATOM 0 HB3 ARG A 15 1.031 -5.264 4.865 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -1.588 -4.957 5.882 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -1.676 -6.329 4.795 1.00 0.00 H new ATOM 0 HD2 ARG A 15 0.563 -6.089 6.822 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -0.999 -6.738 7.280 1.00 0.00 H new ATOM 0 HE ARG A 15 -0.306 -8.174 4.993 1.00 0.00 H new ATOM 0 HH11 ARG A 15 1.146 -7.548 8.156 1.00 0.00 H new ATOM 0 HH12 ARG A 15 1.990 -9.099 8.203 1.00 0.00 H new ATOM 0 HH21 ARG A 15 0.784 -10.159 5.064 1.00 0.00 H new ATOM 0 HH22 ARG A 15 1.786 -10.570 6.460 1.00 0.00 H new ATOM 279 N CYS A 16 0.977 -2.441 6.153 1.00 0.00 N ATOM 280 CA CYS A 16 1.099 -1.780 7.447 1.00 0.00 C ATOM 281 C CYS A 16 2.538 -1.348 7.700 1.00 0.00 C ATOM 282 O CYS A 16 2.893 -0.185 7.514 1.00 0.00 O ATOM 283 CB CYS A 16 0.618 -2.701 8.572 1.00 0.00 C ATOM 284 SG CYS A 16 0.833 -1.999 10.241 1.00 0.00 S ATOM 0 H CYS A 16 1.854 -2.520 5.638 1.00 0.00 H new ATOM 0 HA CYS A 16 0.469 -0.891 7.432 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.437 -2.928 8.417 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.160 -3.645 8.513 1.00 0.00 H new ATOM 289 N ARG A 17 3.358 -2.296 8.123 1.00 0.00 N ATOM 290 CA ARG A 17 4.762 -2.030 8.406 1.00 0.00 C ATOM 291 C ARG A 17 4.908 -0.972 9.495 1.00 0.00 C ATOM 292 O ARG A 17 3.881 -0.375 9.882 1.00 0.00 O ATOM 293 CB ARG A 17 5.483 -1.581 7.133 1.00 0.00 C ATOM 294 CG ARG A 17 6.527 -2.574 6.643 1.00 0.00 C ATOM 295 CD ARG A 17 6.477 -2.741 5.133 1.00 0.00 C ATOM 296 NE ARG A 17 6.266 -4.133 4.743 1.00 0.00 N ATOM 297 CZ ARG A 17 5.089 -4.750 4.806 1.00 0.00 C ATOM 298 NH1 ARG A 17 4.016 -4.105 5.244 1.00 0.00 N ATOM 299 NH2 ARG A 17 4.984 -6.017 4.430 1.00 0.00 N ATOM 300 OXT ARG A 17 6.049 -0.749 9.953 1.00 0.00 O ATOM 0 H ARG A 17 3.075 -3.263 8.279 1.00 0.00 H new ATOM 0 HA ARG A 17 5.218 -2.953 8.764 1.00 0.00 H new ATOM 0 HB2 ARG A 17 4.747 -1.422 6.345 1.00 0.00 H new ATOM 0 HB3 ARG A 17 5.965 -0.621 7.318 1.00 0.00 H new ATOM 0 HG2 ARG A 17 7.520 -2.235 6.939 1.00 0.00 H new ATOM 0 HG3 ARG A 17 6.364 -3.540 7.122 1.00 0.00 H new ATOM 0 HD2 ARG A 17 5.675 -2.125 4.727 1.00 0.00 H new ATOM 0 HD3 ARG A 17 7.408 -2.380 4.697 1.00 0.00 H new ATOM 0 HE ARG A 17 7.068 -4.663 4.402 1.00 0.00 H new ATOM 0 HH11 ARG A 17 4.090 -3.130 5.535 1.00 0.00 H new ATOM 0 HH12 ARG A 17 3.117 -4.584 5.290 1.00 0.00 H new ATOM 0 HH21 ARG A 17 5.806 -6.519 4.093 1.00 0.00 H new ATOM 0 HH22 ARG A 17 4.082 -6.490 4.478 1.00 0.00 H new TER 314 ARG A 17