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+ 177:sc= 1.21 (180deg=1.18) 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 12.167 -1.653 -4.104 1.00 0.00 N ATOM 2 CA ARG A 1 12.823 -0.736 -3.165 1.00 0.00 C ATOM 3 C ARG A 1 11.870 0.411 -2.814 1.00 0.00 C ATOM 4 O ARG A 1 12.163 1.239 -1.953 1.00 0.00 O ATOM 5 CB ARG A 1 14.089 -0.140 -3.794 1.00 0.00 C ATOM 6 CG ARG A 1 14.971 0.642 -2.817 1.00 0.00 C ATOM 7 CD ARG A 1 15.930 1.554 -3.547 1.00 0.00 C ATOM 8 NE ARG A 1 15.215 2.655 -4.211 1.00 0.00 N ATOM 9 CZ ARG A 1 15.545 3.194 -5.391 1.00 0.00 C ATOM 10 NH1 ARG A 1 16.572 2.708 -6.098 1.00 0.00 N ATOM 11 NH2 ARG A 1 14.844 4.221 -5.856 1.00 0.00 N ATOM 0 H1 ARG A 1 12.833 -2.402 -4.380 1.00 0.00 H new ATOM 0 H2 ARG A 1 11.335 -2.080 -3.649 1.00 0.00 H new ATOM 0 H3 ARG A 1 11.867 -1.128 -4.950 1.00 0.00 H new ATOM 0 HA ARG A 1 13.089 -1.296 -2.268 1.00 0.00 H new ATOM 0 HB2 ARG A 1 14.678 -0.947 -4.231 1.00 0.00 H new ATOM 0 HB3 ARG A 1 13.798 0.520 -4.611 1.00 0.00 H new ATOM 0 HG2 ARG A 1 14.343 1.232 -2.150 1.00 0.00 H new ATOM 0 HG3 ARG A 1 15.532 -0.054 -2.194 1.00 0.00 H new ATOM 0 HD2 ARG A 1 16.656 1.961 -2.843 1.00 0.00 H new ATOM 0 HD3 ARG A 1 16.489 0.981 -4.287 1.00 0.00 H new ATOM 0 HE ARG A 1 14.400 3.039 -3.733 1.00 0.00 H new ATOM 0 HH11 ARG A 1 17.111 1.920 -5.739 1.00 0.00 H new ATOM 0 HH12 ARG A 1 16.816 3.125 -6.996 1.00 0.00 H new ATOM 0 HH21 ARG A 1 14.063 4.592 -5.315 1.00 0.00 H new ATOM 0 HH22 ARG A 1 15.087 4.639 -6.754 1.00 0.00 H new ATOM 27 N TRP A 2 10.729 0.456 -3.460 1.00 0.00 N ATOM 28 CA TRP A 2 9.838 1.576 -3.306 1.00 0.00 C ATOM 29 C TRP A 2 8.692 1.238 -2.383 1.00 0.00 C ATOM 30 O TRP A 2 8.495 0.071 -2.000 1.00 0.00 O ATOM 31 CB TRP A 2 9.290 2.023 -4.676 1.00 0.00 C ATOM 32 CG TRP A 2 10.330 2.539 -5.632 1.00 0.00 C ATOM 33 CD1 TRP A 2 10.711 3.831 -5.792 1.00 0.00 C ATOM 34 CD2 TRP A 2 11.110 1.775 -6.570 1.00 0.00 C ATOM 35 NE1 TRP A 2 11.672 3.924 -6.765 1.00 0.00 N ATOM 36 CE2 TRP A 2 11.941 2.679 -7.252 1.00 0.00 C ATOM 37 CE3 TRP A 2 11.191 0.420 -6.894 1.00 0.00 C ATOM 38 CZ2 TRP A 2 12.833 2.275 -8.231 1.00 0.00 C ATOM 39 CZ3 TRP A 2 12.080 0.020 -7.868 1.00 0.00 C ATOM 40 CH2 TRP A 2 12.891 0.943 -8.524 1.00 0.00 C ATOM 0 H TRP A 2 10.398 -0.270 -4.096 1.00 0.00 H new ATOM 0 HA TRP A 2 10.407 2.394 -2.865 1.00 0.00 H new ATOM 0 HB2 TRP A 2 8.777 1.180 -5.139 1.00 0.00 H new ATOM 0 HB3 TRP A 2 8.544 2.802 -4.517 1.00 0.00 H new ATOM 0 HD1 TRP A 2 10.314 4.666 -5.233 1.00 0.00 H new ATOM 0 HE1 TRP A 2 12.116 4.788 -7.076 1.00 0.00 H new ATOM 0 HE3 TRP A 2 10.567 -0.303 -6.390 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 13.461 2.988 -8.745 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 12.149 -1.026 -8.127 1.00 0.00 H new ATOM 0 HH2 TRP A 2 13.580 0.598 -9.280 1.00 0.00 H new ATOM 51 N CYS A 3 7.978 2.248 -1.998 1.00 0.00 N ATOM 52 CA CYS A 3 6.786 2.090 -1.234 1.00 0.00 C ATOM 53 C CYS A 3 5.626 2.461 -2.123 1.00 0.00 C ATOM 54 O CYS A 3 5.751 3.352 -2.975 1.00 0.00 O ATOM 55 CB CYS A 3 6.807 2.960 0.028 1.00 0.00 C ATOM 56 SG CYS A 3 8.163 2.582 1.201 1.00 0.00 S ATOM 0 H CYS A 3 8.212 3.218 -2.210 1.00 0.00 H new ATOM 0 HA CYS A 3 6.695 1.058 -0.896 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.885 4.006 -0.270 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.855 2.846 0.546 1.00 0.00 H new ATOM 61 N PHE A 4 4.546 1.782 -1.967 1.00 0.00 N ATOM 62 CA PHE A 4 3.377 1.998 -2.765 1.00 0.00 C ATOM 63 C PHE A 4 2.166 1.953 -1.861 1.00 0.00 C ATOM 64 O PHE A 4 2.200 1.316 -0.806 1.00 0.00 O ATOM 65 CB PHE A 4 3.289 0.940 -3.887 1.00 0.00 C ATOM 66 CG PHE A 4 3.232 -0.491 -3.404 1.00 0.00 C ATOM 67 CD1 PHE A 4 4.395 -1.181 -3.089 1.00 0.00 C ATOM 68 CD2 PHE A 4 2.020 -1.137 -3.270 1.00 0.00 C ATOM 69 CE1 PHE A 4 4.340 -2.484 -2.648 1.00 0.00 C ATOM 70 CE2 PHE A 4 1.958 -2.436 -2.831 1.00 0.00 C ATOM 71 CZ PHE A 4 3.122 -3.113 -2.517 1.00 0.00 C ATOM 0 H PHE A 4 4.441 1.045 -1.270 1.00 0.00 H new ATOM 0 HA PHE A 4 3.424 2.974 -3.249 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.403 1.141 -4.489 1.00 0.00 H new ATOM 0 HB3 PHE A 4 4.152 1.053 -4.543 1.00 0.00 H new ATOM 0 HD1 PHE A 4 5.352 -0.691 -3.191 1.00 0.00 H new ATOM 0 HD2 PHE A 4 1.108 -0.613 -3.514 1.00 0.00 H new ATOM 0 HE1 PHE A 4 5.250 -3.012 -2.405 1.00 0.00 H new ATOM 0 HE2 PHE A 4 1.002 -2.928 -2.731 1.00 0.00 H new ATOM 0 HZ PHE A 4 3.076 -4.134 -2.169 1.00 0.00 H new ATOM 81 N ARG A 5 1.130 2.627 -2.227 1.00 0.00 N ATOM 82 CA ARG A 5 -0.028 2.673 -1.397 1.00 0.00 C ATOM 83 C ARG A 5 -1.145 1.871 -2.035 1.00 0.00 C ATOM 84 O ARG A 5 -1.374 1.952 -3.251 1.00 0.00 O ATOM 85 CB ARG A 5 -0.444 4.123 -1.156 1.00 0.00 C ATOM 86 CG ARG A 5 -1.325 4.312 0.051 1.00 0.00 C ATOM 87 CD ARG A 5 -1.626 5.772 0.289 1.00 0.00 C ATOM 88 NE ARG A 5 -2.202 5.974 1.613 1.00 0.00 N ATOM 89 CZ ARG A 5 -2.998 6.976 1.982 1.00 0.00 C ATOM 90 NH1 ARG A 5 -3.393 7.897 1.103 1.00 0.00 N ATOM 91 NH2 ARG A 5 -3.400 7.044 3.235 1.00 0.00 N ATOM 0 H ARG A 5 1.059 3.155 -3.097 1.00 0.00 H new ATOM 0 HA ARG A 5 0.198 2.228 -0.428 1.00 0.00 H new ATOM 0 HB2 ARG A 5 0.452 4.733 -1.039 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -0.968 4.492 -2.038 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -2.257 3.764 -0.088 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -0.836 3.892 0.930 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -0.711 6.357 0.193 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -2.317 6.134 -0.472 1.00 0.00 H new ATOM 0 HE ARG A 5 -1.973 5.281 2.326 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -3.086 7.840 0.132 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -4.003 8.658 1.401 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -3.101 6.336 3.906 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -4.010 7.805 3.534 1.00 0.00 H new ATOM 105 N VAL A 6 -1.801 1.081 -1.240 1.00 0.00 N ATOM 106 CA VAL A 6 -2.890 0.248 -1.687 1.00 0.00 C ATOM 107 C VAL A 6 -4.159 0.686 -0.978 1.00 0.00 C ATOM 108 O VAL A 6 -4.148 0.927 0.233 1.00 0.00 O ATOM 109 CB VAL A 6 -2.602 -1.269 -1.412 1.00 0.00 C ATOM 110 CG1 VAL A 6 -3.792 -2.144 -1.775 1.00 0.00 C ATOM 111 CG2 VAL A 6 -1.389 -1.723 -2.197 1.00 0.00 C ATOM 0 H VAL A 6 -1.596 0.991 -0.245 1.00 0.00 H new ATOM 0 HA VAL A 6 -3.006 0.362 -2.765 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.413 -1.375 -0.344 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.552 -3.187 -1.570 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.657 -1.847 -1.182 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -4.021 -2.026 -2.834 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -1.200 -2.778 -1.997 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.572 -1.583 -3.262 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.521 -1.136 -1.897 1.00 0.00 H new ATOM 121 N CYS A 7 -5.220 0.840 -1.723 1.00 0.00 N ATOM 122 CA CYS A 7 -6.484 1.246 -1.164 1.00 0.00 C ATOM 123 C CYS A 7 -7.500 0.131 -1.248 1.00 0.00 C ATOM 124 O CYS A 7 -7.668 -0.508 -2.302 1.00 0.00 O ATOM 125 CB CYS A 7 -7.007 2.512 -1.838 1.00 0.00 C ATOM 126 SG CYS A 7 -5.982 3.992 -1.542 1.00 0.00 S ATOM 0 H CYS A 7 -5.234 0.689 -2.732 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.320 1.473 -0.111 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -7.073 2.338 -2.912 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -8.019 2.708 -1.484 1.00 0.00 H new ATOM 131 N TYR A 8 -8.126 -0.136 -0.139 1.00 0.00 N ATOM 132 CA TYR A 8 -9.145 -1.128 -0.041 1.00 0.00 C ATOM 133 C TYR A 8 -10.363 -0.525 0.633 1.00 0.00 C ATOM 134 O TYR A 8 -10.357 -0.319 1.838 1.00 0.00 O ATOM 135 CB TYR A 8 -8.633 -2.337 0.760 1.00 0.00 C ATOM 136 CG TYR A 8 -9.646 -3.460 0.929 1.00 0.00 C ATOM 137 CD1 TYR A 8 -10.405 -3.565 2.085 1.00 0.00 C ATOM 138 CD2 TYR A 8 -9.845 -4.403 -0.068 1.00 0.00 C ATOM 139 CE1 TYR A 8 -11.326 -4.571 2.240 1.00 0.00 C ATOM 140 CE2 TYR A 8 -10.768 -5.415 0.085 1.00 0.00 C ATOM 141 CZ TYR A 8 -11.507 -5.489 1.241 1.00 0.00 C ATOM 142 OH TYR A 8 -12.436 -6.483 1.398 1.00 0.00 O ATOM 0 H TYR A 8 -7.934 0.344 0.740 1.00 0.00 H new ATOM 0 HA TYR A 8 -9.418 -1.470 -1.039 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -7.748 -2.736 0.265 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -8.320 -1.996 1.747 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -10.269 -2.843 2.877 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -9.268 -4.343 -0.979 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -11.907 -4.638 3.148 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -10.909 -6.145 -0.698 1.00 0.00 H new ATOM 0 HH TYR A 8 -12.444 -7.052 0.600 1.00 0.00 H new ATOM 152 N ARG A 9 -11.356 -0.166 -0.169 1.00 0.00 N ATOM 153 CA ARG A 9 -12.666 0.359 0.296 1.00 0.00 C ATOM 154 C ARG A 9 -12.541 1.648 1.138 1.00 0.00 C ATOM 155 O ARG A 9 -13.460 2.013 1.873 1.00 0.00 O ATOM 156 CB ARG A 9 -13.438 -0.720 1.078 1.00 0.00 C ATOM 157 CG ARG A 9 -13.623 -2.013 0.305 1.00 0.00 C ATOM 158 CD ARG A 9 -14.549 -2.975 1.015 1.00 0.00 C ATOM 159 NE ARG A 9 -14.706 -4.218 0.257 1.00 0.00 N ATOM 160 CZ ARG A 9 -15.737 -5.064 0.350 1.00 0.00 C ATOM 161 NH1 ARG A 9 -16.691 -4.868 1.252 1.00 0.00 N ATOM 162 NH2 ARG A 9 -15.785 -6.126 -0.442 1.00 0.00 N ATOM 0 H ARG A 9 -11.288 -0.227 -1.185 1.00 0.00 H new ATOM 0 HA ARG A 9 -13.225 0.625 -0.601 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -12.908 -0.934 2.006 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -14.417 -0.327 1.353 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -14.023 -1.789 -0.684 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -12.653 -2.488 0.156 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -14.155 -3.198 2.006 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -15.523 -2.508 1.157 1.00 0.00 H new ATOM 0 HE ARG A 9 -13.964 -4.460 -0.400 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -16.641 -4.067 1.881 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -17.474 -5.519 1.316 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -15.038 -6.293 -1.117 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -16.568 -6.776 -0.377 1.00 0.00 H new ATOM 176 N GLY A 10 -11.447 2.355 0.980 1.00 0.00 N ATOM 177 CA GLY A 10 -11.225 3.558 1.746 1.00 0.00 C ATOM 178 C GLY A 10 -10.047 3.420 2.672 1.00 0.00 C ATOM 179 O GLY A 10 -9.480 4.420 3.145 1.00 0.00 O ATOM 0 H GLY A 10 -10.698 2.118 0.329 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -11.059 4.395 1.068 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -12.118 3.790 2.326 1.00 0.00 H new ATOM 183 N ILE A 11 -9.680 2.196 2.959 1.00 0.00 N ATOM 184 CA ILE A 11 -8.533 1.928 3.783 1.00 0.00 C ATOM 185 C ILE A 11 -7.309 1.961 2.887 1.00 0.00 C ATOM 186 O ILE A 11 -7.083 1.045 2.098 1.00 0.00 O ATOM 187 CB ILE A 11 -8.603 0.535 4.531 1.00 0.00 C ATOM 188 CG1 ILE A 11 -9.817 0.416 5.486 1.00 0.00 C ATOM 189 CG2 ILE A 11 -7.327 0.284 5.322 1.00 0.00 C ATOM 190 CD1 ILE A 11 -11.165 0.256 4.818 1.00 0.00 C ATOM 0 H ILE A 11 -10.167 1.363 2.629 1.00 0.00 H new ATOM 0 HA ILE A 11 -8.493 2.687 4.564 1.00 0.00 H new ATOM 0 HB ILE A 11 -8.719 -0.216 3.750 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -9.655 -0.437 6.145 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -9.848 1.304 6.117 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -7.396 -0.679 5.828 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -6.474 0.277 4.644 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -7.196 1.074 6.061 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -11.942 0.182 5.579 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -11.361 1.119 4.182 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -11.165 -0.649 4.211 1.00 0.00 H new ATOM 202 N CYS A 12 -6.579 3.031 2.945 1.00 0.00 N ATOM 203 CA CYS A 12 -5.391 3.163 2.147 1.00 0.00 C ATOM 204 C CYS A 12 -4.174 3.031 3.020 1.00 0.00 C ATOM 205 O CYS A 12 -3.969 3.827 3.943 1.00 0.00 O ATOM 206 CB CYS A 12 -5.364 4.492 1.395 1.00 0.00 C ATOM 207 SG CYS A 12 -6.722 4.734 0.199 1.00 0.00 S ATOM 0 H CYS A 12 -6.784 3.834 3.540 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.392 2.366 1.404 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -5.392 5.304 2.122 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -4.415 4.572 0.865 1.00 0.00 H new ATOM 212 N TYR A 13 -3.383 2.034 2.748 1.00 0.00 N ATOM 213 CA TYR A 13 -2.197 1.757 3.517 1.00 0.00 C ATOM 214 C TYR A 13 -0.965 1.721 2.620 1.00 0.00 C ATOM 215 O TYR A 13 -1.053 1.372 1.434 1.00 0.00 O ATOM 216 CB TYR A 13 -2.361 0.452 4.326 1.00 0.00 C ATOM 217 CG TYR A 13 -2.810 -0.745 3.505 1.00 0.00 C ATOM 218 CD1 TYR A 13 -4.157 -1.053 3.372 1.00 0.00 C ATOM 219 CD2 TYR A 13 -1.896 -1.555 2.866 1.00 0.00 C ATOM 220 CE1 TYR A 13 -4.576 -2.127 2.623 1.00 0.00 C ATOM 221 CE2 TYR A 13 -2.305 -2.630 2.119 1.00 0.00 C ATOM 222 CZ TYR A 13 -3.647 -2.914 2.000 1.00 0.00 C ATOM 223 OH TYR A 13 -4.056 -3.979 1.238 1.00 0.00 O ATOM 0 H TYR A 13 -3.542 1.382 1.980 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.052 2.566 4.233 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.411 0.213 4.804 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.085 0.622 5.123 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.892 -0.436 3.868 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.841 -1.340 2.955 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.629 -2.347 2.527 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.575 -3.253 1.624 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.273 -4.434 0.864 1.00 0.00 H new ATOM 233 N ARG A 14 0.158 2.107 3.171 1.00 0.00 N ATOM 234 CA ARG A 14 1.406 2.153 2.447 1.00 0.00 C ATOM 235 C ARG A 14 2.201 0.881 2.698 1.00 0.00 C ATOM 236 O ARG A 14 2.504 0.539 3.854 1.00 0.00 O ATOM 237 CB ARG A 14 2.237 3.370 2.890 1.00 0.00 C ATOM 238 CG ARG A 14 3.557 3.532 2.136 1.00 0.00 C ATOM 239 CD ARG A 14 4.443 4.612 2.755 1.00 0.00 C ATOM 240 NE ARG A 14 4.859 4.263 4.123 1.00 0.00 N ATOM 241 CZ ARG A 14 6.010 4.625 4.709 1.00 0.00 C ATOM 242 NH1 ARG A 14 6.908 5.358 4.053 1.00 0.00 N ATOM 243 NH2 ARG A 14 6.261 4.233 5.954 1.00 0.00 N ATOM 0 H ARG A 14 0.234 2.401 4.145 1.00 0.00 H new ATOM 0 HA ARG A 14 1.185 2.239 1.383 1.00 0.00 H new ATOM 0 HB2 ARG A 14 1.641 4.272 2.755 1.00 0.00 H new ATOM 0 HB3 ARG A 14 2.448 3.284 3.956 1.00 0.00 H new ATOM 0 HG2 ARG A 14 4.092 2.582 2.134 1.00 0.00 H new ATOM 0 HG3 ARG A 14 3.351 3.784 1.096 1.00 0.00 H new ATOM 0 HD2 ARG A 14 5.326 4.758 2.133 1.00 0.00 H new ATOM 0 HD3 ARG A 14 3.904 5.559 2.770 1.00 0.00 H new ATOM 0 HE ARG A 14 4.215 3.696 4.674 1.00 0.00 H new ATOM 0 HH11 ARG A 14 6.724 5.651 3.093 1.00 0.00 H new ATOM 0 HH12 ARG A 14 7.779 5.627 4.510 1.00 0.00 H new ATOM 0 HH21 ARG A 14 5.581 3.662 6.456 1.00 0.00 H new ATOM 0 HH22 ARG A 14 7.134 4.503 6.408 1.00 0.00 H new ATOM 257 N LYS A 15 2.517 0.183 1.647 1.00 0.00 N ATOM 258 CA LYS A 15 3.325 -1.004 1.732 1.00 0.00 C ATOM 259 C LYS A 15 4.689 -0.657 1.183 1.00 0.00 C ATOM 260 O LYS A 15 4.795 0.170 0.277 1.00 0.00 O ATOM 261 CB LYS A 15 2.740 -2.148 0.894 1.00 0.00 C ATOM 262 CG LYS A 15 1.301 -2.524 1.215 1.00 0.00 C ATOM 263 CD LYS A 15 0.831 -3.723 0.384 1.00 0.00 C ATOM 264 CE LYS A 15 1.512 -5.019 0.806 1.00 0.00 C ATOM 265 NZ LYS A 15 1.011 -6.182 0.040 1.00 0.00 N ATOM 0 H LYS A 15 2.221 0.420 0.700 1.00 0.00 H new ATOM 0 HA LYS A 15 3.368 -1.335 2.770 1.00 0.00 H new ATOM 0 HB2 LYS A 15 2.799 -1.871 -0.159 1.00 0.00 H new ATOM 0 HB3 LYS A 15 3.366 -3.030 1.027 1.00 0.00 H new ATOM 0 HG2 LYS A 15 1.214 -2.760 2.276 1.00 0.00 H new ATOM 0 HG3 LYS A 15 0.650 -1.671 1.024 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -0.249 -3.832 0.486 1.00 0.00 H new ATOM 0 HD3 LYS A 15 1.034 -3.534 -0.670 1.00 0.00 H new ATOM 0 HE2 LYS A 15 2.589 -4.927 0.662 1.00 0.00 H new ATOM 0 HE3 LYS A 15 1.346 -5.186 1.870 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 1.500 -7.043 0.358 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -0.012 -6.286 0.197 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 1.193 -6.035 -0.973 1.00 0.00 H new ATOM 279 N CYS A 16 5.707 -1.241 1.710 1.00 0.00 N ATOM 280 CA CYS A 16 7.034 -1.003 1.219 1.00 0.00 C ATOM 281 C CYS A 16 7.670 -2.309 0.834 1.00 0.00 C ATOM 282 O CYS A 16 7.643 -3.271 1.608 1.00 0.00 O ATOM 283 CB CYS A 16 7.880 -0.257 2.254 1.00 0.00 C ATOM 284 SG CYS A 16 7.287 1.432 2.633 1.00 0.00 S ATOM 0 H CYS A 16 5.653 -1.896 2.490 1.00 0.00 H new ATOM 0 HA CYS A 16 6.975 -0.368 0.335 1.00 0.00 H new ATOM 0 HB2 CYS A 16 7.901 -0.838 3.176 1.00 0.00 H new ATOM 0 HB3 CYS A 16 8.906 -0.197 1.892 1.00 0.00 H new ATOM 289 N ARG A 17 8.217 -2.366 -0.353 1.00 0.00 N ATOM 290 CA ARG A 17 8.814 -3.579 -0.832 1.00 0.00 C ATOM 291 C ARG A 17 10.246 -3.311 -1.260 1.00 0.00 C ATOM 292 O ARG A 17 10.487 -2.660 -2.264 1.00 0.00 O ATOM 293 CB ARG A 17 7.996 -4.176 -1.988 1.00 0.00 C ATOM 294 CG ARG A 17 8.434 -5.575 -2.398 1.00 0.00 C ATOM 295 CD ARG A 17 8.232 -6.563 -1.252 1.00 0.00 C ATOM 296 NE ARG A 17 8.672 -7.913 -1.594 1.00 0.00 N ATOM 297 CZ ARG A 17 8.771 -8.932 -0.724 1.00 0.00 C ATOM 298 NH1 ARG A 17 8.455 -8.760 0.560 1.00 0.00 N ATOM 299 NH2 ARG A 17 9.182 -10.121 -1.143 1.00 0.00 N ATOM 0 H ARG A 17 8.260 -1.583 -1.005 1.00 0.00 H new ATOM 0 HA ARG A 17 8.820 -4.310 -0.024 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.945 -4.205 -1.699 1.00 0.00 H new ATOM 0 HB3 ARG A 17 8.071 -3.515 -2.852 1.00 0.00 H new ATOM 0 HG2 ARG A 17 7.864 -5.899 -3.269 1.00 0.00 H new ATOM 0 HG3 ARG A 17 9.484 -5.561 -2.692 1.00 0.00 H new ATOM 0 HD2 ARG A 17 8.781 -6.216 -0.376 1.00 0.00 H new ATOM 0 HD3 ARG A 17 7.177 -6.586 -0.978 1.00 0.00 H new ATOM 0 HE ARG A 17 8.923 -8.096 -2.566 1.00 0.00 H new ATOM 0 HH11 ARG A 17 8.135 -7.849 0.889 1.00 0.00 H new ATOM 0 HH12 ARG A 17 8.533 -9.539 1.213 1.00 0.00 H new ATOM 0 HH21 ARG A 17 9.422 -10.261 -2.124 1.00 0.00 H new ATOM 0 HH22 ARG A 17 9.258 -10.896 -0.484 1.00 0.00 H new HETATM 313 N NH2 A 18 11.187 -3.756 -0.471 1.00 0.00 N TER 316 NH2 A 18