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+ -126:sc= 0.192 (180deg=-0.356) 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 13.331 2.100 -1.784 1.00 0.00 N ATOM 2 CA ARG A 1 12.847 0.911 -2.494 1.00 0.00 C ATOM 3 C ARG A 1 11.412 1.126 -2.916 1.00 0.00 C ATOM 4 O ARG A 1 10.919 2.254 -2.846 1.00 0.00 O ATOM 5 CB ARG A 1 13.007 -0.352 -1.640 1.00 0.00 C ATOM 6 CG ARG A 1 14.454 -0.678 -1.362 1.00 0.00 C ATOM 7 CD ARG A 1 14.615 -1.870 -0.452 1.00 0.00 C ATOM 8 NE ARG A 1 16.017 -2.266 -0.382 1.00 0.00 N ATOM 9 CZ ARG A 1 16.679 -2.632 0.709 1.00 0.00 C ATOM 10 NH1 ARG A 1 16.056 -2.715 1.885 1.00 0.00 N ATOM 11 NH2 ARG A 1 17.972 -2.916 0.617 1.00 0.00 N ATOM 0 H1 ARG A 1 14.207 2.439 -2.231 1.00 0.00 H new ATOM 0 H2 ARG A 1 12.609 2.848 -1.827 1.00 0.00 H new ATOM 0 H3 ARG A 1 13.520 1.858 -0.790 1.00 0.00 H new ATOM 0 HA ARG A 1 13.452 0.760 -3.388 1.00 0.00 H new ATOM 0 HB2 ARG A 1 12.479 -0.218 -0.696 1.00 0.00 H new ATOM 0 HB3 ARG A 1 12.539 -1.194 -2.150 1.00 0.00 H new ATOM 0 HG2 ARG A 1 14.966 -0.873 -2.304 1.00 0.00 H new ATOM 0 HG3 ARG A 1 14.937 0.188 -0.910 1.00 0.00 H new ATOM 0 HD2 ARG A 1 14.248 -1.627 0.545 1.00 0.00 H new ATOM 0 HD3 ARG A 1 14.013 -2.701 -0.820 1.00 0.00 H new ATOM 0 HE ARG A 1 16.540 -2.261 -1.257 1.00 0.00 H new ATOM 0 HH11 ARG A 1 15.062 -2.496 1.952 1.00 0.00 H new ATOM 0 HH12 ARG A 1 16.573 -2.997 2.717 1.00 0.00 H new ATOM 0 HH21 ARG A 1 18.445 -2.852 -0.284 1.00 0.00 H new ATOM 0 HH22 ARG A 1 18.492 -3.198 1.448 1.00 0.00 H new ATOM 27 N TRP A 2 10.741 0.082 -3.361 1.00 0.00 N ATOM 28 CA TRP A 2 9.410 0.229 -3.889 1.00 0.00 C ATOM 29 C TRP A 2 8.359 0.222 -2.784 1.00 0.00 C ATOM 30 O TRP A 2 8.128 -0.800 -2.120 1.00 0.00 O ATOM 31 CB TRP A 2 9.123 -0.854 -4.938 1.00 0.00 C ATOM 32 CG TRP A 2 7.844 -0.637 -5.687 1.00 0.00 C ATOM 33 CD1 TRP A 2 6.651 -1.233 -5.453 1.00 0.00 C ATOM 34 CD2 TRP A 2 7.640 0.249 -6.791 1.00 0.00 C ATOM 35 NE1 TRP A 2 5.705 -0.772 -6.342 1.00 0.00 N ATOM 36 CE2 TRP A 2 6.290 0.138 -7.173 1.00 0.00 C ATOM 37 CE3 TRP A 2 8.471 1.128 -7.493 1.00 0.00 C ATOM 38 CZ2 TRP A 2 5.753 0.871 -8.225 1.00 0.00 C ATOM 39 CZ3 TRP A 2 7.936 1.854 -8.537 1.00 0.00 C ATOM 40 CH2 TRP A 2 6.591 1.722 -8.892 1.00 0.00 C ATOM 0 H TRP A 2 11.099 -0.873 -3.365 1.00 0.00 H new ATOM 0 HA TRP A 2 9.352 1.202 -4.377 1.00 0.00 H new ATOM 0 HB2 TRP A 2 9.949 -0.889 -5.648 1.00 0.00 H new ATOM 0 HB3 TRP A 2 9.086 -1.825 -4.445 1.00 0.00 H new ATOM 0 HD1 TRP A 2 6.467 -1.965 -4.680 1.00 0.00 H new ATOM 0 HE1 TRP A 2 4.728 -1.063 -6.374 1.00 0.00 H new ATOM 0 HE3 TRP A 2 9.511 1.236 -7.223 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 4.715 0.772 -8.505 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 8.567 2.535 -9.089 1.00 0.00 H new ATOM 0 HH2 TRP A 2 6.203 2.306 -9.713 1.00 0.00 H new ATOM 51 N CYS A 3 7.775 1.368 -2.568 1.00 0.00 N ATOM 52 CA CYS A 3 6.683 1.547 -1.650 1.00 0.00 C ATOM 53 C CYS A 3 5.499 2.032 -2.430 1.00 0.00 C ATOM 54 O CYS A 3 5.634 2.901 -3.291 1.00 0.00 O ATOM 55 CB CYS A 3 7.026 2.545 -0.541 1.00 0.00 C ATOM 56 SG CYS A 3 8.330 2.020 0.612 1.00 0.00 S ATOM 0 H CYS A 3 8.053 2.229 -3.039 1.00 0.00 H new ATOM 0 HA CYS A 3 6.467 0.596 -1.164 1.00 0.00 H new ATOM 0 HB2 CYS A 3 7.331 3.484 -1.003 1.00 0.00 H new ATOM 0 HB3 CYS A 3 6.121 2.750 0.031 1.00 0.00 H new ATOM 61 N PHE A 4 4.362 1.489 -2.150 1.00 0.00 N ATOM 62 CA PHE A 4 3.165 1.797 -2.878 1.00 0.00 C ATOM 63 C PHE A 4 1.987 1.962 -1.931 1.00 0.00 C ATOM 64 O PHE A 4 2.030 1.487 -0.802 1.00 0.00 O ATOM 65 CB PHE A 4 2.916 0.707 -3.927 1.00 0.00 C ATOM 66 CG PHE A 4 2.916 -0.707 -3.393 1.00 0.00 C ATOM 67 CD1 PHE A 4 1.752 -1.306 -2.985 1.00 0.00 C ATOM 68 CD2 PHE A 4 4.092 -1.428 -3.318 1.00 0.00 C ATOM 69 CE1 PHE A 4 1.754 -2.600 -2.509 1.00 0.00 C ATOM 70 CE2 PHE A 4 4.106 -2.717 -2.844 1.00 0.00 C ATOM 71 CZ PHE A 4 2.936 -3.306 -2.440 1.00 0.00 C ATOM 0 H PHE A 4 4.230 0.810 -1.401 1.00 0.00 H new ATOM 0 HA PHE A 4 3.285 2.748 -3.397 1.00 0.00 H new ATOM 0 HB2 PHE A 4 1.956 0.898 -4.406 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.680 0.787 -4.700 1.00 0.00 H new ATOM 0 HD1 PHE A 4 0.823 -0.758 -3.037 1.00 0.00 H new ATOM 0 HD2 PHE A 4 5.016 -0.970 -3.638 1.00 0.00 H new ATOM 0 HE1 PHE A 4 0.830 -3.060 -2.190 1.00 0.00 H new ATOM 0 HE2 PHE A 4 5.035 -3.264 -2.790 1.00 0.00 H new ATOM 0 HZ PHE A 4 2.940 -4.320 -2.069 1.00 0.00 H new ATOM 81 N ARG A 5 0.960 2.641 -2.373 1.00 0.00 N ATOM 82 CA ARG A 5 -0.191 2.910 -1.537 1.00 0.00 C ATOM 83 C ARG A 5 -1.382 2.112 -2.043 1.00 0.00 C ATOM 84 O ARG A 5 -1.875 2.343 -3.155 1.00 0.00 O ATOM 85 CB ARG A 5 -0.506 4.407 -1.562 1.00 0.00 C ATOM 86 CG ARG A 5 -1.578 4.866 -0.597 1.00 0.00 C ATOM 87 CD ARG A 5 -1.874 6.343 -0.814 1.00 0.00 C ATOM 88 NE ARG A 5 -2.893 6.850 0.101 1.00 0.00 N ATOM 89 CZ ARG A 5 -3.951 7.602 -0.254 1.00 0.00 C ATOM 90 NH1 ARG A 5 -4.125 7.964 -1.525 1.00 0.00 N ATOM 91 NH2 ARG A 5 -4.824 7.995 0.669 1.00 0.00 N ATOM 0 H ARG A 5 0.894 3.023 -3.316 1.00 0.00 H new ATOM 0 HA ARG A 5 0.024 2.613 -0.510 1.00 0.00 H new ATOM 0 HB2 ARG A 5 0.410 4.957 -1.347 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -0.811 4.679 -2.572 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -2.485 4.279 -0.742 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -1.251 4.699 0.429 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -0.956 6.917 -0.685 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -2.204 6.497 -1.841 1.00 0.00 H new ATOM 0 HE ARG A 5 -2.795 6.615 1.089 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -3.454 7.671 -2.235 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -4.929 8.534 -1.787 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -4.691 7.726 1.644 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -5.627 8.565 0.402 1.00 0.00 H new ATOM 105 N VAL A 6 -1.813 1.174 -1.262 1.00 0.00 N ATOM 106 CA VAL A 6 -2.934 0.342 -1.621 1.00 0.00 C ATOM 107 C VAL A 6 -4.165 0.853 -0.927 1.00 0.00 C ATOM 108 O VAL A 6 -4.169 1.011 0.292 1.00 0.00 O ATOM 109 CB VAL A 6 -2.715 -1.150 -1.227 1.00 0.00 C ATOM 110 CG1 VAL A 6 -3.935 -1.999 -1.561 1.00 0.00 C ATOM 111 CG2 VAL A 6 -1.505 -1.710 -1.925 1.00 0.00 C ATOM 0 H VAL A 6 -1.402 0.957 -0.354 1.00 0.00 H new ATOM 0 HA VAL A 6 -3.045 0.387 -2.704 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.557 -1.182 -0.149 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.748 -3.034 -1.273 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.801 -1.622 -1.017 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -4.130 -1.950 -2.632 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -1.369 -2.752 -1.637 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.646 -1.647 -3.004 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.623 -1.137 -1.640 1.00 0.00 H new ATOM 121 N CYS A 7 -5.172 1.140 -1.686 1.00 0.00 N ATOM 122 CA CYS A 7 -6.418 1.561 -1.134 1.00 0.00 C ATOM 123 C CYS A 7 -7.436 0.474 -1.329 1.00 0.00 C ATOM 124 O CYS A 7 -7.607 -0.048 -2.439 1.00 0.00 O ATOM 125 CB CYS A 7 -6.880 2.869 -1.769 1.00 0.00 C ATOM 126 SG CYS A 7 -5.802 4.295 -1.410 1.00 0.00 S ATOM 0 H CYS A 7 -5.154 1.089 -2.705 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.296 1.746 -0.067 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -6.939 2.735 -2.849 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -7.888 3.093 -1.420 1.00 0.00 H new ATOM 131 N TYR A 8 -8.084 0.120 -0.266 1.00 0.00 N ATOM 132 CA TYR A 8 -9.060 -0.912 -0.271 1.00 0.00 C ATOM 133 C TYR A 8 -10.250 -0.464 0.537 1.00 0.00 C ATOM 134 O TYR A 8 -10.170 -0.397 1.760 1.00 0.00 O ATOM 135 CB TYR A 8 -8.463 -2.187 0.342 1.00 0.00 C ATOM 136 CG TYR A 8 -9.404 -3.382 0.369 1.00 0.00 C ATOM 137 CD1 TYR A 8 -9.495 -4.249 -0.711 1.00 0.00 C ATOM 138 CD2 TYR A 8 -10.198 -3.637 1.478 1.00 0.00 C ATOM 139 CE1 TYR A 8 -10.352 -5.331 -0.683 1.00 0.00 C ATOM 140 CE2 TYR A 8 -11.051 -4.710 1.511 1.00 0.00 C ATOM 141 CZ TYR A 8 -11.128 -5.553 0.436 1.00 0.00 C ATOM 142 OH TYR A 8 -11.988 -6.618 0.478 1.00 0.00 O ATOM 0 H TYR A 8 -7.944 0.552 0.647 1.00 0.00 H new ATOM 0 HA TYR A 8 -9.372 -1.123 -1.294 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -7.569 -2.459 -0.219 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -8.146 -1.969 1.362 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -8.887 -4.075 -1.586 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -10.143 -2.978 2.332 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -10.414 -5.998 -1.530 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -11.661 -4.889 2.384 1.00 0.00 H new ATOM 0 HH TYR A 8 -12.456 -6.627 1.339 1.00 0.00 H new ATOM 152 N ARG A 9 -11.309 -0.069 -0.152 1.00 0.00 N ATOM 153 CA ARG A 9 -12.600 0.296 0.461 1.00 0.00 C ATOM 154 C ARG A 9 -12.472 1.483 1.419 1.00 0.00 C ATOM 155 O ARG A 9 -13.298 1.664 2.320 1.00 0.00 O ATOM 156 CB ARG A 9 -13.226 -0.914 1.182 1.00 0.00 C ATOM 157 CG ARG A 9 -13.475 -2.120 0.286 1.00 0.00 C ATOM 158 CD ARG A 9 -14.397 -1.783 -0.870 1.00 0.00 C ATOM 159 NE ARG A 9 -14.653 -2.948 -1.715 1.00 0.00 N ATOM 160 CZ ARG A 9 -14.997 -2.910 -3.010 1.00 0.00 C ATOM 161 NH1 ARG A 9 -15.068 -1.748 -3.666 1.00 0.00 N ATOM 162 NH2 ARG A 9 -15.242 -4.037 -3.652 1.00 0.00 N ATOM 0 H ARG A 9 -11.307 0.012 -1.169 1.00 0.00 H new ATOM 0 HA ARG A 9 -13.261 0.603 -0.350 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -12.570 -1.213 2.000 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -14.172 -0.606 1.628 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -12.525 -2.487 -0.102 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -13.911 -2.927 0.875 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -15.341 -1.400 -0.483 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -13.953 -0.989 -1.470 1.00 0.00 H new ATOM 0 HE ARG A 9 -14.562 -3.867 -1.283 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -14.859 -0.875 -3.181 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -15.331 -1.734 -4.651 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -15.169 -4.929 -3.163 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -15.504 -4.016 -4.637 1.00 0.00 H new ATOM 176 N GLY A 10 -11.474 2.294 1.205 1.00 0.00 N ATOM 177 CA GLY A 10 -11.272 3.447 2.029 1.00 0.00 C ATOM 178 C GLY A 10 -10.006 3.346 2.822 1.00 0.00 C ATOM 179 O GLY A 10 -9.426 4.358 3.211 1.00 0.00 O ATOM 0 H GLY A 10 -10.786 2.175 0.462 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -11.240 4.340 1.404 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -12.118 3.563 2.707 1.00 0.00 H new ATOM 183 N ILE A 11 -9.559 2.135 3.039 1.00 0.00 N ATOM 184 CA ILE A 11 -8.363 1.893 3.799 1.00 0.00 C ATOM 185 C ILE A 11 -7.163 1.990 2.871 1.00 0.00 C ATOM 186 O ILE A 11 -6.979 1.130 2.015 1.00 0.00 O ATOM 187 CB ILE A 11 -8.347 0.474 4.489 1.00 0.00 C ATOM 188 CG1 ILE A 11 -9.533 0.252 5.464 1.00 0.00 C ATOM 189 CG2 ILE A 11 -7.029 0.235 5.217 1.00 0.00 C ATOM 190 CD1 ILE A 11 -10.878 -0.015 4.813 1.00 0.00 C ATOM 0 H ILE A 11 -10.015 1.291 2.693 1.00 0.00 H new ATOM 0 HA ILE A 11 -8.327 2.644 4.589 1.00 0.00 H new ATOM 0 HB ILE A 11 -8.456 -0.250 3.681 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -9.292 -0.588 6.115 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -9.626 1.132 6.100 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -7.044 -0.750 5.684 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -6.205 0.286 4.505 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -6.893 0.998 5.984 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -11.634 -0.155 5.585 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -11.153 0.833 4.185 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -10.814 -0.914 4.200 1.00 0.00 H new ATOM 202 N CYS A 12 -6.394 3.033 2.998 1.00 0.00 N ATOM 203 CA CYS A 12 -5.194 3.158 2.211 1.00 0.00 C ATOM 204 C CYS A 12 -3.994 2.938 3.092 1.00 0.00 C ATOM 205 O CYS A 12 -3.885 3.540 4.168 1.00 0.00 O ATOM 206 CB CYS A 12 -5.092 4.519 1.522 1.00 0.00 C ATOM 207 SG CYS A 12 -6.469 4.927 0.398 1.00 0.00 S ATOM 0 H CYS A 12 -6.573 3.809 3.636 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.230 2.402 1.427 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -5.028 5.292 2.288 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -4.161 4.553 0.957 1.00 0.00 H new ATOM 212 N TYR A 13 -3.126 2.066 2.676 1.00 0.00 N ATOM 213 CA TYR A 13 -1.928 1.790 3.408 1.00 0.00 C ATOM 214 C TYR A 13 -0.724 1.813 2.496 1.00 0.00 C ATOM 215 O TYR A 13 -0.816 1.450 1.313 1.00 0.00 O ATOM 216 CB TYR A 13 -2.029 0.467 4.199 1.00 0.00 C ATOM 217 CG TYR A 13 -2.405 -0.764 3.391 1.00 0.00 C ATOM 218 CD1 TYR A 13 -1.438 -1.551 2.785 1.00 0.00 C ATOM 219 CD2 TYR A 13 -3.731 -1.154 3.271 1.00 0.00 C ATOM 220 CE1 TYR A 13 -1.779 -2.684 2.084 1.00 0.00 C ATOM 221 CE2 TYR A 13 -4.081 -2.280 2.567 1.00 0.00 C ATOM 222 CZ TYR A 13 -3.103 -3.043 1.978 1.00 0.00 C ATOM 223 OH TYR A 13 -3.443 -4.179 1.297 1.00 0.00 O ATOM 0 H TYR A 13 -3.229 1.525 1.818 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.799 2.582 4.145 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.070 0.281 4.682 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.766 0.596 4.992 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -0.398 -1.269 2.865 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.502 -0.561 3.740 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.013 -3.288 1.620 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.119 -2.564 2.477 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.416 -4.292 1.315 1.00 0.00 H new ATOM 233 N ARG A 14 0.377 2.268 3.024 1.00 0.00 N ATOM 234 CA ARG A 14 1.600 2.339 2.285 1.00 0.00 C ATOM 235 C ARG A 14 2.380 1.070 2.557 1.00 0.00 C ATOM 236 O ARG A 14 2.847 0.842 3.675 1.00 0.00 O ATOM 237 CB ARG A 14 2.410 3.571 2.703 1.00 0.00 C ATOM 238 CG ARG A 14 3.630 3.831 1.838 1.00 0.00 C ATOM 239 CD ARG A 14 4.434 5.018 2.344 1.00 0.00 C ATOM 240 NE ARG A 14 5.517 5.369 1.418 1.00 0.00 N ATOM 241 CZ ARG A 14 6.725 5.845 1.757 1.00 0.00 C ATOM 242 NH1 ARG A 14 7.059 6.011 3.038 1.00 0.00 N ATOM 243 NH2 ARG A 14 7.589 6.165 0.807 1.00 0.00 N ATOM 0 H ARG A 14 0.449 2.601 3.985 1.00 0.00 H new ATOM 0 HA ARG A 14 1.392 2.431 1.219 1.00 0.00 H new ATOM 0 HB2 ARG A 14 1.762 4.447 2.672 1.00 0.00 H new ATOM 0 HB3 ARG A 14 2.730 3.448 3.738 1.00 0.00 H new ATOM 0 HG2 ARG A 14 4.262 2.943 1.823 1.00 0.00 H new ATOM 0 HG3 ARG A 14 3.315 4.016 0.811 1.00 0.00 H new ATOM 0 HD2 ARG A 14 3.774 5.876 2.476 1.00 0.00 H new ATOM 0 HD3 ARG A 14 4.853 4.784 3.323 1.00 0.00 H new ATOM 0 HE ARG A 14 5.334 5.239 0.423 1.00 0.00 H new ATOM 0 HH11 ARG A 14 6.393 5.775 3.773 1.00 0.00 H new ATOM 0 HH12 ARG A 14 7.981 6.374 3.282 1.00 0.00 H new ATOM 0 HH21 ARG A 14 7.335 6.049 -0.174 1.00 0.00 H new ATOM 0 HH22 ARG A 14 8.509 6.528 1.056 1.00 0.00 H new ATOM 257 N LYS A 15 2.483 0.244 1.576 1.00 0.00 N ATOM 258 CA LYS A 15 3.143 -1.019 1.712 1.00 0.00 C ATOM 259 C LYS A 15 4.468 -0.945 0.981 1.00 0.00 C ATOM 260 O LYS A 15 4.556 -0.320 -0.074 1.00 0.00 O ATOM 261 CB LYS A 15 2.248 -2.121 1.138 1.00 0.00 C ATOM 262 CG LYS A 15 2.748 -3.527 1.384 1.00 0.00 C ATOM 263 CD LYS A 15 1.835 -4.557 0.754 1.00 0.00 C ATOM 264 CE LYS A 15 2.359 -5.956 0.986 1.00 0.00 C ATOM 265 NZ LYS A 15 1.561 -6.976 0.289 1.00 0.00 N ATOM 0 H LYS A 15 2.109 0.422 0.644 1.00 0.00 H new ATOM 0 HA LYS A 15 3.331 -1.252 2.760 1.00 0.00 H new ATOM 0 HB2 LYS A 15 1.251 -2.023 1.568 1.00 0.00 H new ATOM 0 HB3 LYS A 15 2.148 -1.967 0.064 1.00 0.00 H new ATOM 0 HG2 LYS A 15 3.754 -3.633 0.978 1.00 0.00 H new ATOM 0 HG3 LYS A 15 2.817 -3.708 2.457 1.00 0.00 H new ATOM 0 HD2 LYS A 15 0.833 -4.465 1.173 1.00 0.00 H new ATOM 0 HD3 LYS A 15 1.751 -4.369 -0.316 1.00 0.00 H new ATOM 0 HE2 LYS A 15 3.394 -6.014 0.648 1.00 0.00 H new ATOM 0 HE3 LYS A 15 2.361 -6.168 2.055 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 1.959 -7.918 0.479 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 0.579 -6.941 0.629 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 1.580 -6.792 -0.734 1.00 0.00 H new ATOM 279 N CYS A 16 5.489 -1.536 1.536 1.00 0.00 N ATOM 280 CA CYS A 16 6.800 -1.483 0.935 1.00 0.00 C ATOM 281 C CYS A 16 7.342 -2.869 0.694 1.00 0.00 C ATOM 282 O CYS A 16 7.009 -3.812 1.421 1.00 0.00 O ATOM 283 CB CYS A 16 7.764 -0.690 1.817 1.00 0.00 C ATOM 284 SG CYS A 16 7.302 1.056 2.067 1.00 0.00 S ATOM 0 H CYS A 16 5.442 -2.063 2.408 1.00 0.00 H new ATOM 0 HA CYS A 16 6.706 -0.979 -0.027 1.00 0.00 H new ATOM 0 HB2 CYS A 16 7.830 -1.177 2.790 1.00 0.00 H new ATOM 0 HB3 CYS A 16 8.758 -0.729 1.372 1.00 0.00 H new ATOM 289 N ARG A 17 8.131 -3.001 -0.348 1.00 0.00 N ATOM 290 CA ARG A 17 8.801 -4.234 -0.668 1.00 0.00 C ATOM 291 C ARG A 17 10.298 -3.972 -0.858 1.00 0.00 C ATOM 292 O ARG A 17 10.715 -3.306 -1.811 1.00 0.00 O ATOM 293 CB ARG A 17 8.174 -4.949 -1.895 1.00 0.00 C ATOM 294 CG ARG A 17 8.174 -4.151 -3.198 1.00 0.00 C ATOM 295 CD ARG A 17 7.643 -4.979 -4.361 1.00 0.00 C ATOM 296 NE ARG A 17 8.442 -6.203 -4.574 1.00 0.00 N ATOM 297 CZ ARG A 17 8.192 -7.152 -5.498 1.00 0.00 C ATOM 298 NH1 ARG A 17 7.265 -6.967 -6.431 1.00 0.00 N ATOM 299 NH2 ARG A 17 8.909 -8.258 -5.508 1.00 0.00 N ATOM 0 H ARG A 17 8.326 -2.244 -1.003 1.00 0.00 H new ATOM 0 HA ARG A 17 8.670 -4.920 0.169 1.00 0.00 H new ATOM 0 HB2 ARG A 17 8.711 -5.883 -2.062 1.00 0.00 H new ATOM 0 HB3 ARG A 17 7.145 -5.213 -1.652 1.00 0.00 H new ATOM 0 HG2 ARG A 17 7.563 -3.257 -3.078 1.00 0.00 H new ATOM 0 HG3 ARG A 17 9.187 -3.817 -3.421 1.00 0.00 H new ATOM 0 HD2 ARG A 17 6.605 -5.251 -4.169 1.00 0.00 H new ATOM 0 HD3 ARG A 17 7.652 -4.377 -5.270 1.00 0.00 H new ATOM 0 HE ARG A 17 9.252 -6.342 -3.970 1.00 0.00 H new ATOM 0 HH11 ARG A 17 6.732 -6.098 -6.455 1.00 0.00 H new ATOM 0 HH12 ARG A 17 7.087 -7.694 -7.124 1.00 0.00 H new ATOM 0 HH21 ARG A 17 9.649 -8.392 -4.819 1.00 0.00 H new ATOM 0 HH22 ARG A 17 8.724 -8.979 -6.205 1.00 0.00 H new HETATM 313 N NH2 A 18 11.087 -4.418 0.078 1.00 0.00 N TER 316 NH2 A 18