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+ 180:sc= 0 (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+ 158:sc= -0.107 (180deg=-0.551) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 13.474 2.519 -2.877 1.00 0.00 N ATOM 2 CA ARG A 1 12.662 1.607 -2.080 1.00 0.00 C ATOM 3 C ARG A 1 11.301 1.507 -2.728 1.00 0.00 C ATOM 4 O ARG A 1 10.641 2.520 -2.920 1.00 0.00 O ATOM 5 CB ARG A 1 12.499 2.149 -0.654 1.00 0.00 C ATOM 6 CG ARG A 1 11.710 1.259 0.316 1.00 0.00 C ATOM 7 CD ARG A 1 12.551 0.159 0.978 1.00 0.00 C ATOM 8 NE ARG A 1 13.049 -0.892 0.066 1.00 0.00 N ATOM 9 CZ ARG A 1 13.555 -2.069 0.482 1.00 0.00 C ATOM 10 NH1 ARG A 1 13.578 -2.375 1.776 1.00 0.00 N ATOM 11 NH2 ARG A 1 14.025 -2.938 -0.400 1.00 0.00 N ATOM 0 H1 ARG A 1 14.419 2.605 -2.451 1.00 0.00 H new ATOM 0 H2 ARG A 1 13.563 2.149 -3.845 1.00 0.00 H new ATOM 0 H3 ARG A 1 13.020 3.454 -2.905 1.00 0.00 H new ATOM 0 HA ARG A 1 13.144 0.631 -2.031 1.00 0.00 H new ATOM 0 HB2 ARG A 1 13.491 2.319 -0.235 1.00 0.00 H new ATOM 0 HB3 ARG A 1 12.006 3.119 -0.709 1.00 0.00 H new ATOM 0 HG2 ARG A 1 11.273 1.885 1.094 1.00 0.00 H new ATOM 0 HG3 ARG A 1 10.883 0.796 -0.223 1.00 0.00 H new ATOM 0 HD2 ARG A 1 13.405 0.624 1.470 1.00 0.00 H new ATOM 0 HD3 ARG A 1 11.953 -0.313 1.757 1.00 0.00 H new ATOM 0 HE ARG A 1 13.007 -0.716 -0.938 1.00 0.00 H new ATOM 0 HH11 ARG A 1 13.211 -1.716 2.462 1.00 0.00 H new ATOM 0 HH12 ARG A 1 13.963 -3.269 2.082 1.00 0.00 H new ATOM 0 HH21 ARG A 1 14.004 -2.716 -1.395 1.00 0.00 H new ATOM 0 HH22 ARG A 1 14.408 -3.829 -0.084 1.00 0.00 H new ATOM 27 N TRP A 2 10.886 0.312 -3.074 1.00 0.00 N ATOM 28 CA TRP A 2 9.616 0.129 -3.706 1.00 0.00 C ATOM 29 C TRP A 2 8.503 0.158 -2.682 1.00 0.00 C ATOM 30 O TRP A 2 8.384 -0.740 -1.843 1.00 0.00 O ATOM 31 CB TRP A 2 9.584 -1.156 -4.526 1.00 0.00 C ATOM 32 CG TRP A 2 8.314 -1.305 -5.297 1.00 0.00 C ATOM 33 CD1 TRP A 2 7.281 -2.115 -4.996 1.00 0.00 C ATOM 34 CD2 TRP A 2 7.933 -0.584 -6.475 1.00 0.00 C ATOM 35 NE1 TRP A 2 6.277 -1.974 -5.927 1.00 0.00 N ATOM 36 CE2 TRP A 2 6.656 -1.035 -6.842 1.00 0.00 C ATOM 37 CE3 TRP A 2 8.552 0.393 -7.256 1.00 0.00 C ATOM 38 CZ2 TRP A 2 5.986 -0.543 -7.954 1.00 0.00 C ATOM 39 CZ3 TRP A 2 7.884 0.881 -8.360 1.00 0.00 C ATOM 40 CH2 TRP A 2 6.612 0.410 -8.697 1.00 0.00 C ATOM 0 H TRP A 2 11.416 -0.546 -2.925 1.00 0.00 H new ATOM 0 HA TRP A 2 9.460 0.957 -4.397 1.00 0.00 H new ATOM 0 HB2 TRP A 2 10.428 -1.165 -5.215 1.00 0.00 H new ATOM 0 HB3 TRP A 2 9.706 -2.011 -3.862 1.00 0.00 H new ATOM 0 HD1 TRP A 2 7.245 -2.780 -4.146 1.00 0.00 H new ATOM 0 HE1 TRP A 2 5.395 -2.487 -5.932 1.00 0.00 H new ATOM 0 HE3 TRP A 2 9.535 0.760 -7.001 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 5.003 -0.904 -8.220 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 8.351 1.638 -8.973 1.00 0.00 H new ATOM 0 HH2 TRP A 2 6.114 0.812 -9.567 1.00 0.00 H new ATOM 51 N CYS A 3 7.733 1.207 -2.732 1.00 0.00 N ATOM 52 CA CYS A 3 6.602 1.401 -1.862 1.00 0.00 C ATOM 53 C CYS A 3 5.430 1.841 -2.685 1.00 0.00 C ATOM 54 O CYS A 3 5.587 2.644 -3.614 1.00 0.00 O ATOM 55 CB CYS A 3 6.897 2.453 -0.787 1.00 0.00 C ATOM 56 SG CYS A 3 8.243 2.043 0.370 1.00 0.00 S ATOM 0 H CYS A 3 7.875 1.971 -3.393 1.00 0.00 H new ATOM 0 HA CYS A 3 6.384 0.459 -1.358 1.00 0.00 H new ATOM 0 HB2 CYS A 3 7.142 3.393 -1.282 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.987 2.623 -0.212 1.00 0.00 H new ATOM 61 N PHE A 4 4.289 1.309 -2.382 1.00 0.00 N ATOM 62 CA PHE A 4 3.085 1.639 -3.068 1.00 0.00 C ATOM 63 C PHE A 4 1.943 1.732 -2.065 1.00 0.00 C ATOM 64 O PHE A 4 1.952 1.049 -1.045 1.00 0.00 O ATOM 65 CB PHE A 4 2.817 0.617 -4.192 1.00 0.00 C ATOM 66 CG PHE A 4 2.736 -0.825 -3.752 1.00 0.00 C ATOM 67 CD1 PHE A 4 3.874 -1.614 -3.702 1.00 0.00 C ATOM 68 CD2 PHE A 4 1.531 -1.389 -3.405 1.00 0.00 C ATOM 69 CE1 PHE A 4 3.804 -2.933 -3.313 1.00 0.00 C ATOM 70 CE2 PHE A 4 1.453 -2.707 -3.010 1.00 0.00 C ATOM 71 CZ PHE A 4 2.592 -3.480 -2.964 1.00 0.00 C ATOM 0 H PHE A 4 4.168 0.622 -1.638 1.00 0.00 H new ATOM 0 HA PHE A 4 3.177 2.613 -3.549 1.00 0.00 H new ATOM 0 HB2 PHE A 4 1.881 0.882 -4.685 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.607 0.708 -4.938 1.00 0.00 H new ATOM 0 HD1 PHE A 4 4.829 -1.188 -3.972 1.00 0.00 H new ATOM 0 HD2 PHE A 4 0.633 -0.791 -3.443 1.00 0.00 H new ATOM 0 HE1 PHE A 4 4.699 -3.536 -3.282 1.00 0.00 H new ATOM 0 HE2 PHE A 4 0.499 -3.134 -2.737 1.00 0.00 H new ATOM 0 HZ PHE A 4 2.533 -4.513 -2.655 1.00 0.00 H new ATOM 81 N ARG A 5 0.999 2.593 -2.319 1.00 0.00 N ATOM 82 CA ARG A 5 -0.086 2.802 -1.396 1.00 0.00 C ATOM 83 C ARG A 5 -1.335 2.117 -1.925 1.00 0.00 C ATOM 84 O ARG A 5 -1.825 2.443 -3.018 1.00 0.00 O ATOM 85 CB ARG A 5 -0.316 4.299 -1.207 1.00 0.00 C ATOM 86 CG ARG A 5 -1.206 4.666 -0.037 1.00 0.00 C ATOM 87 CD ARG A 5 -1.367 6.171 0.051 1.00 0.00 C ATOM 88 NE ARG A 5 -2.102 6.587 1.252 1.00 0.00 N ATOM 89 CZ ARG A 5 -3.150 7.417 1.265 1.00 0.00 C ATOM 90 NH1 ARG A 5 -3.685 7.830 0.131 1.00 0.00 N ATOM 91 NH2 ARG A 5 -3.659 7.828 2.425 1.00 0.00 N ATOM 0 H ARG A 5 0.957 3.166 -3.162 1.00 0.00 H new ATOM 0 HA ARG A 5 0.160 2.370 -0.426 1.00 0.00 H new ATOM 0 HB2 ARG A 5 0.650 4.786 -1.076 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -0.756 4.702 -2.119 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -2.182 4.195 -0.153 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -0.776 4.285 0.889 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -0.383 6.639 0.050 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -1.891 6.530 -0.835 1.00 0.00 H new ATOM 0 HE ARG A 5 -1.788 6.213 2.148 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -3.299 7.516 -0.759 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -4.485 8.463 0.145 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -3.249 7.510 3.303 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -4.459 8.461 2.435 1.00 0.00 H new ATOM 105 N VAL A 6 -1.827 1.174 -1.176 1.00 0.00 N ATOM 106 CA VAL A 6 -2.981 0.399 -1.555 1.00 0.00 C ATOM 107 C VAL A 6 -4.183 0.898 -0.808 1.00 0.00 C ATOM 108 O VAL A 6 -4.129 1.071 0.408 1.00 0.00 O ATOM 109 CB VAL A 6 -2.784 -1.117 -1.249 1.00 0.00 C ATOM 110 CG1 VAL A 6 -4.048 -1.918 -1.546 1.00 0.00 C ATOM 111 CG2 VAL A 6 -1.644 -1.666 -2.057 1.00 0.00 C ATOM 0 H VAL A 6 -1.435 0.915 -0.271 1.00 0.00 H new ATOM 0 HA VAL A 6 -3.123 0.513 -2.630 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.560 -1.210 -0.186 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.873 -2.970 -1.321 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.867 -1.546 -0.930 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -4.308 -1.811 -2.599 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -1.517 -2.725 -1.834 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.857 -1.542 -3.119 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.729 -1.130 -1.806 1.00 0.00 H new ATOM 121 N CYS A 7 -5.230 1.179 -1.522 1.00 0.00 N ATOM 122 CA CYS A 7 -6.455 1.564 -0.911 1.00 0.00 C ATOM 123 C CYS A 7 -7.487 0.481 -1.127 1.00 0.00 C ATOM 124 O CYS A 7 -7.715 0.024 -2.262 1.00 0.00 O ATOM 125 CB CYS A 7 -6.941 2.901 -1.464 1.00 0.00 C ATOM 126 SG CYS A 7 -5.838 4.311 -1.116 1.00 0.00 S ATOM 0 H CYS A 7 -5.255 1.147 -2.541 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.295 1.691 0.160 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -7.064 2.810 -2.543 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -7.926 3.115 -1.048 1.00 0.00 H new ATOM 131 N TYR A 8 -8.091 0.070 -0.057 1.00 0.00 N ATOM 132 CA TYR A 8 -9.098 -0.939 -0.074 1.00 0.00 C ATOM 133 C TYR A 8 -10.358 -0.386 0.534 1.00 0.00 C ATOM 134 O TYR A 8 -10.472 -0.283 1.750 1.00 0.00 O ATOM 135 CB TYR A 8 -8.611 -2.171 0.690 1.00 0.00 C ATOM 136 CG TYR A 8 -9.612 -3.308 0.796 1.00 0.00 C ATOM 137 CD1 TYR A 8 -10.132 -3.674 2.025 1.00 0.00 C ATOM 138 CD2 TYR A 8 -10.027 -4.015 -0.326 1.00 0.00 C ATOM 139 CE1 TYR A 8 -11.024 -4.711 2.142 1.00 0.00 C ATOM 140 CE2 TYR A 8 -10.928 -5.055 -0.220 1.00 0.00 C ATOM 141 CZ TYR A 8 -11.420 -5.401 1.020 1.00 0.00 C ATOM 142 OH TYR A 8 -12.316 -6.439 1.140 1.00 0.00 O ATOM 0 H TYR A 8 -7.892 0.436 0.874 1.00 0.00 H new ATOM 0 HA TYR A 8 -9.308 -1.241 -1.100 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -7.710 -2.546 0.204 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -8.326 -1.865 1.697 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -9.830 -3.133 2.910 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -9.638 -3.746 -1.297 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -11.413 -4.984 3.112 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -11.245 -5.593 -1.101 1.00 0.00 H new ATOM 0 HH TYR A 8 -12.494 -6.822 0.255 1.00 0.00 H new ATOM 152 N ARG A 9 -11.248 0.075 -0.331 1.00 0.00 N ATOM 153 CA ARG A 9 -12.565 0.617 0.038 1.00 0.00 C ATOM 154 C ARG A 9 -12.441 1.809 0.998 1.00 0.00 C ATOM 155 O ARG A 9 -13.362 2.118 1.750 1.00 0.00 O ATOM 156 CB ARG A 9 -13.454 -0.478 0.641 1.00 0.00 C ATOM 157 CG ARG A 9 -13.615 -1.700 -0.254 1.00 0.00 C ATOM 158 CD ARG A 9 -14.618 -2.683 0.318 1.00 0.00 C ATOM 159 NE ARG A 9 -14.270 -3.112 1.675 1.00 0.00 N ATOM 160 CZ ARG A 9 -14.617 -4.280 2.223 1.00 0.00 C ATOM 161 NH1 ARG A 9 -15.345 -5.167 1.537 1.00 0.00 N ATOM 162 NH2 ARG A 9 -14.249 -4.554 3.470 1.00 0.00 N ATOM 0 H ARG A 9 -11.079 0.087 -1.337 1.00 0.00 H new ATOM 0 HA ARG A 9 -13.036 0.981 -0.875 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -13.032 -0.791 1.596 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -14.439 -0.060 0.850 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -13.939 -1.385 -1.246 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -12.650 -2.193 -0.375 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -15.607 -2.224 0.327 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -14.678 -3.556 -0.332 1.00 0.00 H new ATOM 0 HE ARG A 9 -13.720 -2.469 2.245 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -15.642 -4.955 0.584 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -15.604 -6.055 1.966 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -13.705 -3.875 4.002 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -14.510 -5.444 3.895 1.00 0.00 H new ATOM 176 N GLY A 10 -11.322 2.497 0.926 1.00 0.00 N ATOM 177 CA GLY A 10 -11.096 3.631 1.787 1.00 0.00 C ATOM 178 C GLY A 10 -9.900 3.432 2.693 1.00 0.00 C ATOM 179 O GLY A 10 -9.244 4.403 3.086 1.00 0.00 O ATOM 0 H GLY A 10 -10.559 2.290 0.282 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -10.944 4.522 1.178 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -11.984 3.807 2.394 1.00 0.00 H new ATOM 183 N ILE A 11 -9.607 2.188 3.026 1.00 0.00 N ATOM 184 CA ILE A 11 -8.478 1.876 3.884 1.00 0.00 C ATOM 185 C ILE A 11 -7.206 1.915 3.050 1.00 0.00 C ATOM 186 O ILE A 11 -6.970 1.030 2.237 1.00 0.00 O ATOM 187 CB ILE A 11 -8.591 0.462 4.591 1.00 0.00 C ATOM 188 CG1 ILE A 11 -9.828 0.345 5.524 1.00 0.00 C ATOM 189 CG2 ILE A 11 -7.324 0.146 5.388 1.00 0.00 C ATOM 190 CD1 ILE A 11 -11.172 0.239 4.828 1.00 0.00 C ATOM 0 H ILE A 11 -10.137 1.374 2.714 1.00 0.00 H new ATOM 0 HA ILE A 11 -8.463 2.623 4.678 1.00 0.00 H new ATOM 0 HB ILE A 11 -8.714 -0.264 3.787 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -9.699 -0.531 6.159 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -9.848 1.215 6.181 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -7.427 -0.829 5.863 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -6.465 0.134 4.717 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -7.176 0.908 6.153 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -11.963 0.162 5.574 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -11.336 1.126 4.216 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -11.184 -0.647 4.194 1.00 0.00 H new ATOM 202 N CYS A 12 -6.435 2.957 3.201 1.00 0.00 N ATOM 203 CA CYS A 12 -5.206 3.084 2.455 1.00 0.00 C ATOM 204 C CYS A 12 -4.010 2.823 3.340 1.00 0.00 C ATOM 205 O CYS A 12 -3.894 3.390 4.439 1.00 0.00 O ATOM 206 CB CYS A 12 -5.079 4.467 1.820 1.00 0.00 C ATOM 207 SG CYS A 12 -6.453 4.937 0.715 1.00 0.00 S ATOM 0 H CYS A 12 -6.633 3.732 3.833 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.233 2.338 1.661 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -5.001 5.209 2.614 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -4.148 4.507 1.255 1.00 0.00 H new ATOM 212 N TYR A 13 -3.142 1.965 2.884 1.00 0.00 N ATOM 213 CA TYR A 13 -1.927 1.659 3.579 1.00 0.00 C ATOM 214 C TYR A 13 -0.767 1.649 2.606 1.00 0.00 C ATOM 215 O TYR A 13 -0.935 1.311 1.427 1.00 0.00 O ATOM 216 CB TYR A 13 -2.030 0.329 4.366 1.00 0.00 C ATOM 217 CG TYR A 13 -2.390 -0.897 3.542 1.00 0.00 C ATOM 218 CD1 TYR A 13 -3.718 -1.259 3.346 1.00 0.00 C ATOM 219 CD2 TYR A 13 -1.404 -1.697 2.978 1.00 0.00 C ATOM 220 CE1 TYR A 13 -4.052 -2.376 2.616 1.00 0.00 C ATOM 221 CE2 TYR A 13 -1.731 -2.817 2.243 1.00 0.00 C ATOM 222 CZ TYR A 13 -3.054 -3.152 2.066 1.00 0.00 C ATOM 223 OH TYR A 13 -3.378 -4.268 1.340 1.00 0.00 O ATOM 0 H TYR A 13 -3.261 1.454 2.010 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.750 2.438 4.320 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.076 0.145 4.860 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.777 0.449 5.151 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.502 -0.652 3.775 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.365 -1.438 3.117 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.089 -2.643 2.475 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.953 -3.428 1.809 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.558 -4.701 1.022 1.00 0.00 H new ATOM 233 N ARG A 14 0.372 2.053 3.075 1.00 0.00 N ATOM 234 CA ARG A 14 1.554 2.105 2.274 1.00 0.00 C ATOM 235 C ARG A 14 2.327 0.822 2.472 1.00 0.00 C ATOM 236 O ARG A 14 2.789 0.531 3.576 1.00 0.00 O ATOM 237 CB ARG A 14 2.396 3.308 2.685 1.00 0.00 C ATOM 238 CG ARG A 14 3.655 3.510 1.869 1.00 0.00 C ATOM 239 CD ARG A 14 4.443 4.680 2.411 1.00 0.00 C ATOM 240 NE ARG A 14 5.680 4.916 1.672 1.00 0.00 N ATOM 241 CZ ARG A 14 6.860 5.213 2.236 1.00 0.00 C ATOM 242 NH1 ARG A 14 7.016 5.135 3.564 1.00 0.00 N ATOM 243 NH2 ARG A 14 7.892 5.536 1.474 1.00 0.00 N ATOM 0 H ARG A 14 0.508 2.360 4.038 1.00 0.00 H new ATOM 0 HA ARG A 14 1.295 2.211 1.221 1.00 0.00 H new ATOM 0 HB2 ARG A 14 1.783 4.206 2.609 1.00 0.00 H new ATOM 0 HB3 ARG A 14 2.673 3.199 3.734 1.00 0.00 H new ATOM 0 HG2 ARG A 14 4.265 2.607 1.897 1.00 0.00 H new ATOM 0 HG3 ARG A 14 3.396 3.688 0.825 1.00 0.00 H new ATOM 0 HD2 ARG A 14 3.825 5.577 2.374 1.00 0.00 H new ATOM 0 HD3 ARG A 14 4.680 4.499 3.460 1.00 0.00 H new ATOM 0 HE ARG A 14 5.644 4.850 0.655 1.00 0.00 H new ATOM 0 HH11 ARG A 14 6.234 4.848 4.153 1.00 0.00 H new ATOM 0 HH12 ARG A 14 7.916 5.362 3.986 1.00 0.00 H new ATOM 0 HH21 ARG A 14 7.789 5.559 0.459 1.00 0.00 H new ATOM 0 HH22 ARG A 14 8.790 5.762 1.901 1.00 0.00 H new ATOM 257 N LYS A 15 2.459 0.066 1.434 1.00 0.00 N ATOM 258 CA LYS A 15 3.124 -1.190 1.499 1.00 0.00 C ATOM 259 C LYS A 15 4.462 -1.074 0.793 1.00 0.00 C ATOM 260 O LYS A 15 4.536 -0.563 -0.324 1.00 0.00 O ATOM 261 CB LYS A 15 2.253 -2.267 0.852 1.00 0.00 C ATOM 262 CG LYS A 15 2.759 -3.673 1.072 1.00 0.00 C ATOM 263 CD LYS A 15 1.809 -4.707 0.503 1.00 0.00 C ATOM 264 CE LYS A 15 2.219 -6.111 0.917 1.00 0.00 C ATOM 265 NZ LYS A 15 2.162 -6.285 2.391 1.00 0.00 N ATOM 0 H LYS A 15 2.105 0.306 0.508 1.00 0.00 H new ATOM 0 HA LYS A 15 3.297 -1.473 2.537 1.00 0.00 H new ATOM 0 HB2 LYS A 15 1.241 -2.189 1.248 1.00 0.00 H new ATOM 0 HB3 LYS A 15 2.192 -2.076 -0.219 1.00 0.00 H new ATOM 0 HG2 LYS A 15 3.738 -3.784 0.607 1.00 0.00 H new ATOM 0 HG3 LYS A 15 2.891 -3.849 2.140 1.00 0.00 H new ATOM 0 HD2 LYS A 15 0.795 -4.504 0.849 1.00 0.00 H new ATOM 0 HD3 LYS A 15 1.796 -4.634 -0.584 1.00 0.00 H new ATOM 0 HE2 LYS A 15 1.563 -6.838 0.439 1.00 0.00 H new ATOM 0 HE3 LYS A 15 3.230 -6.314 0.565 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 2.077 -7.296 2.618 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 3.031 -5.906 2.819 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 1.339 -5.775 2.769 1.00 0.00 H new ATOM 279 N CYS A 16 5.497 -1.505 1.442 1.00 0.00 N ATOM 280 CA CYS A 16 6.819 -1.440 0.885 1.00 0.00 C ATOM 281 C CYS A 16 7.397 -2.822 0.726 1.00 0.00 C ATOM 282 O CYS A 16 7.150 -3.710 1.550 1.00 0.00 O ATOM 283 CB CYS A 16 7.744 -0.598 1.768 1.00 0.00 C ATOM 284 SG CYS A 16 7.279 1.161 1.921 1.00 0.00 S ATOM 0 H CYS A 16 5.453 -1.914 2.376 1.00 0.00 H new ATOM 0 HA CYS A 16 6.742 -0.969 -0.095 1.00 0.00 H new ATOM 0 HB2 CYS A 16 7.770 -1.039 2.765 1.00 0.00 H new ATOM 0 HB3 CYS A 16 8.756 -0.657 1.367 1.00 0.00 H new ATOM 289 N ARG A 17 8.142 -3.016 -0.325 1.00 0.00 N ATOM 290 CA ARG A 17 8.842 -4.249 -0.555 1.00 0.00 C ATOM 291 C ARG A 17 10.327 -3.956 -0.521 1.00 0.00 C ATOM 292 O ARG A 17 10.888 -3.443 -1.486 1.00 0.00 O ATOM 293 CB ARG A 17 8.458 -4.903 -1.895 1.00 0.00 C ATOM 294 CG ARG A 17 6.978 -5.218 -2.054 1.00 0.00 C ATOM 295 CD ARG A 17 6.723 -6.051 -3.305 1.00 0.00 C ATOM 296 NE ARG A 17 7.269 -7.419 -3.178 1.00 0.00 N ATOM 297 CZ ARG A 17 7.580 -8.245 -4.188 1.00 0.00 C ATOM 298 NH1 ARG A 17 7.482 -7.841 -5.448 1.00 0.00 N ATOM 299 NH2 ARG A 17 8.005 -9.476 -3.924 1.00 0.00 N ATOM 0 H ARG A 17 8.282 -2.316 -1.054 1.00 0.00 H new ATOM 0 HA ARG A 17 8.565 -4.959 0.224 1.00 0.00 H new ATOM 0 HB2 ARG A 17 8.763 -4.241 -2.706 1.00 0.00 H new ATOM 0 HB3 ARG A 17 9.025 -5.827 -2.007 1.00 0.00 H new ATOM 0 HG2 ARG A 17 6.622 -5.757 -1.176 1.00 0.00 H new ATOM 0 HG3 ARG A 17 6.410 -4.289 -2.110 1.00 0.00 H new ATOM 0 HD2 ARG A 17 5.651 -6.104 -3.493 1.00 0.00 H new ATOM 0 HD3 ARG A 17 7.174 -5.559 -4.167 1.00 0.00 H new ATOM 0 HE ARG A 17 7.424 -7.768 -2.232 1.00 0.00 H new ATOM 0 HH11 ARG A 17 7.167 -6.893 -5.657 1.00 0.00 H new ATOM 0 HH12 ARG A 17 7.721 -8.478 -6.208 1.00 0.00 H new ATOM 0 HH21 ARG A 17 8.093 -9.789 -2.957 1.00 0.00 H new ATOM 0 HH22 ARG A 17 8.243 -10.108 -4.688 1.00 0.00 H new HETATM 313 N NH2 A 18 10.944 -4.202 0.609 1.00 0.00 N TER 316 NH2 A 18