USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=2 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :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 ----------------------------------------------------------------- ATOM 1 N LYS A 1 9.516 -5.734 -4.566 1.00 0.00 N ATOM 2 CA LYS A 1 8.338 -6.631 -4.688 1.00 0.00 C ATOM 3 C LYS A 1 7.048 -5.896 -4.339 1.00 0.00 C ATOM 4 O LYS A 1 6.453 -6.130 -3.287 1.00 0.00 O ATOM 5 CB LYS A 1 8.536 -7.825 -3.752 1.00 0.00 C ATOM 6 CG LYS A 1 7.617 -8.998 -4.056 1.00 0.00 C ATOM 7 CD LYS A 1 6.635 -9.252 -2.923 1.00 0.00 C ATOM 8 CE LYS A 1 5.529 -10.203 -3.348 1.00 0.00 C ATOM 9 NZ LYS A 1 6.046 -11.577 -3.596 1.00 0.00 N ATOM 0 H1 LYS A 1 10.380 -6.260 -4.809 1.00 0.00 H new ATOM 0 H2 LYS A 1 9.407 -4.928 -5.214 1.00 0.00 H new ATOM 0 H3 LYS A 1 9.587 -5.385 -3.589 1.00 0.00 H new ATOM 0 HA LYS A 1 8.252 -6.972 -5.720 1.00 0.00 H new ATOM 0 HB2 LYS A 1 9.571 -8.159 -3.818 1.00 0.00 H new ATOM 0 HB3 LYS A 1 8.370 -7.501 -2.724 1.00 0.00 H new ATOM 0 HG2 LYS A 1 7.067 -8.801 -4.976 1.00 0.00 H new ATOM 0 HG3 LYS A 1 8.214 -9.893 -4.227 1.00 0.00 H new ATOM 0 HD2 LYS A 1 7.165 -9.669 -2.067 1.00 0.00 H new ATOM 0 HD3 LYS A 1 6.199 -8.307 -2.599 1.00 0.00 H new ATOM 0 HE2 LYS A 1 4.762 -10.237 -2.574 1.00 0.00 H new ATOM 0 HE3 LYS A 1 5.052 -9.825 -4.253 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 5.262 -12.196 -3.884 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 6.760 -11.548 -4.352 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 6.478 -11.948 -2.726 1.00 0.00 H new ATOM 25 N TRP A 2 6.616 -5.007 -5.233 1.00 0.00 N ATOM 26 CA TRP A 2 5.392 -4.240 -5.018 1.00 0.00 C ATOM 27 C TRP A 2 5.507 -3.375 -3.767 1.00 0.00 C ATOM 28 O TRP A 2 6.219 -3.726 -2.830 1.00 0.00 O ATOM 29 CB TRP A 2 4.196 -5.184 -4.882 1.00 0.00 C ATOM 30 CG TRP A 2 4.045 -6.142 -6.024 1.00 0.00 C ATOM 31 CD1 TRP A 2 4.915 -7.129 -6.391 1.00 0.00 C ATOM 32 CD2 TRP A 2 2.952 -6.208 -6.946 1.00 0.00 C ATOM 33 NE1 TRP A 2 4.429 -7.804 -7.485 1.00 0.00 N ATOM 34 CE2 TRP A 2 3.224 -7.256 -7.845 1.00 0.00 C ATOM 35 CE3 TRP A 2 1.769 -5.482 -7.098 1.00 0.00 C ATOM 36 CZ2 TRP A 2 2.357 -7.595 -8.880 1.00 0.00 C ATOM 37 CZ3 TRP A 2 0.908 -5.817 -8.124 1.00 0.00 C ATOM 38 CH2 TRP A 2 1.206 -6.867 -9.003 1.00 0.00 C ATOM 0 H TRP A 2 7.095 -4.801 -6.110 1.00 0.00 H new ATOM 0 HA TRP A 2 5.243 -3.589 -5.880 1.00 0.00 H new ATOM 0 HB2 TRP A 2 4.296 -5.751 -3.956 1.00 0.00 H new ATOM 0 HB3 TRP A 2 3.286 -4.591 -4.795 1.00 0.00 H new ATOM 0 HD1 TRP A 2 5.849 -7.347 -5.894 1.00 0.00 H new ATOM 0 HE1 TRP A 2 4.889 -8.585 -7.953 1.00 0.00 H new ATOM 0 HE3 TRP A 2 1.531 -4.672 -6.424 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 2.585 -8.402 -9.560 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -0.009 -5.261 -8.251 1.00 0.00 H new ATOM 0 HH2 TRP A 2 0.512 -7.106 -9.795 1.00 0.00 H new ATOM 49 N CYS A 3 4.792 -2.248 -3.751 1.00 0.00 N ATOM 50 CA CYS A 3 4.807 -1.344 -2.601 1.00 0.00 C ATOM 51 C CYS A 3 3.898 -0.136 -2.824 1.00 0.00 C ATOM 52 O CYS A 3 4.302 0.854 -3.433 1.00 0.00 O ATOM 53 CB CYS A 3 6.235 -0.878 -2.296 1.00 0.00 C ATOM 54 SG CYS A 3 7.063 -1.802 -0.953 1.00 0.00 S ATOM 0 H CYS A 3 4.197 -1.941 -4.520 1.00 0.00 H new ATOM 0 HA CYS A 3 4.426 -1.901 -1.745 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.834 -0.965 -3.203 1.00 0.00 H new ATOM 0 HB3 CYS A 3 6.210 0.179 -2.031 1.00 0.00 H new ATOM 59 N PHE A 4 2.668 -0.231 -2.314 1.00 0.00 N ATOM 60 CA PHE A 4 1.683 0.846 -2.436 1.00 0.00 C ATOM 61 C PHE A 4 0.306 0.360 -1.980 1.00 0.00 C ATOM 62 O PHE A 4 -0.543 0.021 -2.805 1.00 0.00 O ATOM 63 CB PHE A 4 1.607 1.351 -3.884 1.00 0.00 C ATOM 64 CG PHE A 4 0.485 2.322 -4.136 1.00 0.00 C ATOM 65 CD1 PHE A 4 0.572 3.631 -3.691 1.00 0.00 C ATOM 66 CD2 PHE A 4 -0.652 1.922 -4.819 1.00 0.00 C ATOM 67 CE1 PHE A 4 -0.456 4.525 -3.923 1.00 0.00 C ATOM 68 CE2 PHE A 4 -1.683 2.812 -5.053 1.00 0.00 C ATOM 69 CZ PHE A 4 -1.585 4.115 -4.606 1.00 0.00 C ATOM 0 H PHE A 4 2.329 -1.050 -1.809 1.00 0.00 H new ATOM 0 HA PHE A 4 1.998 1.670 -1.797 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.552 1.829 -4.141 1.00 0.00 H new ATOM 0 HB3 PHE A 4 1.491 0.496 -4.550 1.00 0.00 H new ATOM 0 HD1 PHE A 4 1.453 3.956 -3.157 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -0.733 0.905 -5.172 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -0.377 5.543 -3.571 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -2.565 2.489 -5.585 1.00 0.00 H new ATOM 0 HZ PHE A 4 -2.389 4.812 -4.790 1.00 0.00 H new ATOM 79 N ARG A 5 0.090 0.322 -0.666 1.00 0.00 N ATOM 80 CA ARG A 5 -1.185 -0.135 -0.118 1.00 0.00 C ATOM 81 C ARG A 5 -1.993 1.024 0.481 1.00 0.00 C ATOM 82 O ARG A 5 -2.517 1.861 -0.254 1.00 0.00 O ATOM 83 CB ARG A 5 -0.952 -1.238 0.921 1.00 0.00 C ATOM 84 CG ARG A 5 -2.243 -1.859 1.431 1.00 0.00 C ATOM 85 CD ARG A 5 -2.874 -2.756 0.380 1.00 0.00 C ATOM 86 NE ARG A 5 -2.206 -4.051 0.288 1.00 0.00 N ATOM 87 CZ ARG A 5 -2.445 -5.070 1.112 1.00 0.00 C ATOM 88 NH1 ARG A 5 -3.321 -4.943 2.102 1.00 0.00 N ATOM 89 NH2 ARG A 5 -1.802 -6.218 0.948 1.00 0.00 N ATOM 0 H ARG A 5 0.777 0.600 0.035 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.774 -0.547 -0.937 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -0.330 -2.017 0.481 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -0.397 -0.824 1.763 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -2.040 -2.438 2.332 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -2.944 -1.071 1.709 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -3.927 -2.908 0.619 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -2.836 -2.259 -0.590 1.00 0.00 H new ATOM 0 HE ARG A 5 -1.515 -4.183 -0.451 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -3.816 -4.061 2.235 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -3.499 -5.727 2.729 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -1.125 -6.320 0.192 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -1.984 -6.999 1.578 1.00 0.00 H new ATOM 103 N VAL A 6 -2.109 1.066 1.812 1.00 0.00 N ATOM 104 CA VAL A 6 -2.868 2.115 2.480 1.00 0.00 C ATOM 105 C VAL A 6 -2.135 3.449 2.436 1.00 0.00 C ATOM 106 O VAL A 6 -1.039 3.581 2.979 1.00 0.00 O ATOM 107 CB VAL A 6 -3.154 1.748 3.948 1.00 0.00 C ATOM 108 CG1 VAL A 6 -4.117 2.745 4.572 1.00 0.00 C ATOM 109 CG2 VAL A 6 -3.702 0.334 4.047 1.00 0.00 C ATOM 0 H VAL A 6 -1.686 0.385 2.443 1.00 0.00 H new ATOM 0 HA VAL A 6 -3.811 2.210 1.942 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.216 1.790 4.502 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -4.306 2.468 5.609 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -3.681 3.743 4.537 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -5.056 2.740 4.018 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -3.898 0.092 5.092 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -4.629 0.262 3.478 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -2.973 -0.368 3.643 1.00 0.00 H new ATOM 119 N CYS A 7 -2.748 4.433 1.787 1.00 0.00 N ATOM 120 CA CYS A 7 -2.153 5.758 1.671 1.00 0.00 C ATOM 121 C CYS A 7 -2.944 6.786 2.470 1.00 0.00 C ATOM 122 O CYS A 7 -3.939 7.330 1.991 1.00 0.00 O ATOM 123 CB CYS A 7 -2.074 6.178 0.203 1.00 0.00 C ATOM 124 SG CYS A 7 -1.405 4.894 -0.904 1.00 0.00 S ATOM 0 H CYS A 7 -3.657 4.337 1.333 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.144 5.712 2.081 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.072 6.453 -0.139 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.452 7.070 0.124 1.00 0.00 H new ATOM 129 N TYR A 8 -2.489 7.051 3.690 1.00 0.00 N ATOM 130 CA TYR A 8 -3.145 8.019 4.560 1.00 0.00 C ATOM 131 C TYR A 8 -2.180 9.140 4.939 1.00 0.00 C ATOM 132 O TYR A 8 -0.961 8.961 4.907 1.00 0.00 O ATOM 133 CB TYR A 8 -3.674 7.334 5.823 1.00 0.00 C ATOM 134 CG TYR A 8 -4.912 6.496 5.587 1.00 0.00 C ATOM 135 CD1 TYR A 8 -5.961 6.979 4.814 1.00 0.00 C ATOM 136 CD2 TYR A 8 -5.033 5.226 6.137 1.00 0.00 C ATOM 137 CE1 TYR A 8 -7.096 6.219 4.597 1.00 0.00 C ATOM 138 CE2 TYR A 8 -6.164 4.461 5.924 1.00 0.00 C ATOM 139 CZ TYR A 8 -7.192 4.962 5.154 1.00 0.00 C ATOM 140 OH TYR A 8 -8.321 4.205 4.941 1.00 0.00 O ATOM 0 H TYR A 8 -1.667 6.608 4.099 1.00 0.00 H new ATOM 0 HA TYR A 8 -3.986 8.450 4.016 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -2.890 6.700 6.237 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -3.898 8.094 6.571 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -5.889 7.963 4.376 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -4.230 4.830 6.741 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -7.903 6.609 3.994 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -6.242 3.475 6.359 1.00 0.00 H new ATOM 0 HH TYR A 8 -8.230 3.345 5.401 1.00 0.00 H new ATOM 150 N ARG A 9 -2.732 10.294 5.296 1.00 0.00 N ATOM 151 CA ARG A 9 -1.923 11.448 5.680 1.00 0.00 C ATOM 152 C ARG A 9 -1.173 12.015 4.474 1.00 0.00 C ATOM 153 O ARG A 9 -1.504 13.091 3.978 1.00 0.00 O ATOM 154 CB ARG A 9 -0.930 11.068 6.784 1.00 0.00 C ATOM 155 CG ARG A 9 -1.527 10.176 7.864 1.00 0.00 C ATOM 156 CD ARG A 9 -0.603 9.017 8.211 1.00 0.00 C ATOM 157 NE ARG A 9 -1.252 7.721 8.015 1.00 0.00 N ATOM 158 CZ ARG A 9 -0.588 6.577 7.844 1.00 0.00 C ATOM 159 NH1 ARG A 9 0.740 6.566 7.848 1.00 0.00 N ATOM 160 NH2 ARG A 9 -1.255 5.445 7.668 1.00 0.00 N ATOM 0 H ARG A 9 -3.738 10.457 5.328 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.596 12.216 6.061 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -0.078 10.558 6.334 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.549 11.978 7.247 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -1.721 10.768 8.759 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -2.487 9.787 7.525 1.00 0.00 H new ATOM 0 HD2 ARG A 9 0.293 9.071 7.593 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -0.281 9.108 9.248 1.00 0.00 H new ATOM 0 HE ARG A 9 -2.272 7.690 8.009 1.00 0.00 H new ATOM 0 HH11 ARG A 9 1.257 7.435 7.982 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.243 5.688 7.717 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -2.275 5.449 7.663 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -0.748 4.570 7.537 1.00 0.00 H new ATOM 174 N GLY A 10 -0.166 11.283 4.005 1.00 0.00 N ATOM 175 CA GLY A 10 0.609 11.732 2.859 1.00 0.00 C ATOM 176 C GLY A 10 1.668 10.728 2.446 1.00 0.00 C ATOM 177 O GLY A 10 2.748 11.105 1.991 1.00 0.00 O ATOM 0 H GLY A 10 0.128 10.388 4.397 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.062 11.914 2.019 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.087 12.682 3.097 1.00 0.00 H new ATOM 181 N ILE A 11 1.355 9.446 2.605 1.00 0.00 N ATOM 182 CA ILE A 11 2.273 8.376 2.253 1.00 0.00 C ATOM 183 C ILE A 11 1.547 7.032 2.314 1.00 0.00 C ATOM 184 O ILE A 11 0.528 6.908 2.994 1.00 0.00 O ATOM 185 CB ILE A 11 3.500 8.370 3.190 1.00 0.00 C ATOM 186 CG1 ILE A 11 4.587 7.432 2.655 1.00 0.00 C ATOM 187 CG2 ILE A 11 3.094 7.994 4.611 1.00 0.00 C ATOM 188 CD1 ILE A 11 4.389 5.981 3.034 1.00 0.00 C ATOM 0 H ILE A 11 0.463 9.124 2.979 1.00 0.00 H new ATOM 0 HA ILE A 11 2.630 8.544 1.237 1.00 0.00 H new ATOM 0 HB ILE A 11 3.914 9.378 3.219 1.00 0.00 H new ATOM 0 HG12 ILE A 11 4.619 7.512 1.568 1.00 0.00 H new ATOM 0 HG13 ILE A 11 5.556 7.765 3.028 1.00 0.00 H new ATOM 0 HG21 ILE A 11 3.974 7.996 5.254 1.00 0.00 H new ATOM 0 HG22 ILE A 11 2.369 8.717 4.986 1.00 0.00 H new ATOM 0 HG23 ILE A 11 2.647 7.000 4.611 1.00 0.00 H new ATOM 0 HD11 ILE A 11 5.199 5.382 2.618 1.00 0.00 H new ATOM 0 HD12 ILE A 11 4.388 5.885 4.120 1.00 0.00 H new ATOM 0 HD13 ILE A 11 3.437 5.628 2.638 1.00 0.00 H new ATOM 200 N CYS A 12 2.056 6.031 1.604 1.00 0.00 N ATOM 201 CA CYS A 12 1.426 4.720 1.595 1.00 0.00 C ATOM 202 C CYS A 12 2.173 3.750 2.492 1.00 0.00 C ATOM 203 O CYS A 12 3.350 3.462 2.275 1.00 0.00 O ATOM 204 CB CYS A 12 1.345 4.177 0.167 1.00 0.00 C ATOM 205 SG CYS A 12 0.576 5.329 -1.018 1.00 0.00 S ATOM 0 H CYS A 12 2.897 6.103 1.032 1.00 0.00 H new ATOM 0 HA CYS A 12 0.414 4.828 1.985 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.351 3.935 -0.177 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.778 3.246 0.174 1.00 0.00 H new ATOM 210 N TYR A 13 1.479 3.256 3.509 1.00 0.00 N ATOM 211 CA TYR A 13 2.074 2.328 4.454 1.00 0.00 C ATOM 212 C TYR A 13 1.237 1.052 4.580 1.00 0.00 C ATOM 213 O TYR A 13 0.389 0.771 3.733 1.00 0.00 O ATOM 214 CB TYR A 13 2.219 3.009 5.819 1.00 0.00 C ATOM 215 CG TYR A 13 3.639 3.397 6.149 1.00 0.00 C ATOM 216 CD1 TYR A 13 4.488 2.513 6.802 1.00 0.00 C ATOM 217 CD2 TYR A 13 4.131 4.649 5.806 1.00 0.00 C ATOM 218 CE1 TYR A 13 5.788 2.865 7.105 1.00 0.00 C ATOM 219 CE2 TYR A 13 5.432 5.009 6.103 1.00 0.00 C ATOM 220 CZ TYR A 13 6.257 4.114 6.753 1.00 0.00 C ATOM 221 OH TYR A 13 7.553 4.469 7.050 1.00 0.00 O ATOM 0 H TYR A 13 0.503 3.484 3.698 1.00 0.00 H new ATOM 0 HA TYR A 13 3.059 2.042 4.086 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.593 3.901 5.840 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.845 2.338 6.593 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.125 1.534 7.077 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.487 5.353 5.299 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.435 2.166 7.615 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.801 5.986 5.828 1.00 0.00 H new ATOM 0 HH TYR A 13 7.723 5.381 6.733 1.00 0.00 H new ATOM 231 N ARG A 14 1.492 0.285 5.645 1.00 0.00 N ATOM 232 CA ARG A 14 0.779 -0.967 5.910 1.00 0.00 C ATOM 233 C ARG A 14 1.358 -2.117 5.083 1.00 0.00 C ATOM 234 O ARG A 14 2.295 -2.785 5.521 1.00 0.00 O ATOM 235 CB ARG A 14 -0.729 -0.814 5.661 1.00 0.00 C ATOM 236 CG ARG A 14 -1.378 0.271 6.507 1.00 0.00 C ATOM 237 CD ARG A 14 -1.316 -0.064 7.990 1.00 0.00 C ATOM 238 NE ARG A 14 -0.780 1.043 8.782 1.00 0.00 N ATOM 239 CZ ARG A 14 -1.497 2.096 9.171 1.00 0.00 C ATOM 240 NH1 ARG A 14 -2.779 2.193 8.840 1.00 0.00 N ATOM 241 NH2 ARG A 14 -0.930 3.054 9.889 1.00 0.00 N ATOM 0 H ARG A 14 2.197 0.515 6.346 1.00 0.00 H new ATOM 0 HA ARG A 14 0.918 -1.209 6.964 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -0.894 -0.589 4.607 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -1.221 -1.765 5.865 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -0.877 1.222 6.327 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -2.418 0.396 6.205 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -2.315 -0.314 8.347 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -0.695 -0.948 8.136 1.00 0.00 H new ATOM 0 HE ARG A 14 0.203 1.006 9.053 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -3.219 1.459 8.285 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -3.324 3.001 9.140 1.00 0.00 H new ATOM 0 HH21 ARG A 14 0.055 2.985 10.144 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -1.479 3.861 10.187 1.00 0.00 H new ATOM 255 N ARG A 15 0.811 -2.349 3.891 1.00 0.00 N ATOM 256 CA ARG A 15 1.303 -3.420 3.033 1.00 0.00 C ATOM 257 C ARG A 15 2.047 -2.845 1.837 1.00 0.00 C ATOM 258 O ARG A 15 2.224 -1.631 1.732 1.00 0.00 O ATOM 259 CB ARG A 15 0.150 -4.306 2.559 1.00 0.00 C ATOM 260 CG ARG A 15 -0.239 -5.382 3.558 1.00 0.00 C ATOM 261 CD ARG A 15 0.928 -6.308 3.862 1.00 0.00 C ATOM 262 NE ARG A 15 1.517 -6.037 5.171 1.00 0.00 N ATOM 263 CZ ARG A 15 2.326 -6.881 5.808 1.00 0.00 C ATOM 264 NH1 ARG A 15 2.642 -8.048 5.260 1.00 0.00 N ATOM 265 NH2 ARG A 15 2.820 -6.557 6.995 1.00 0.00 N ATOM 0 H ARG A 15 0.034 -1.814 3.502 1.00 0.00 H new ATOM 0 HA ARG A 15 1.993 -4.031 3.615 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -0.719 -3.680 2.355 1.00 0.00 H new ATOM 0 HB3 ARG A 15 0.430 -4.779 1.618 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -0.585 -4.916 4.481 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -1.072 -5.963 3.163 1.00 0.00 H new ATOM 0 HD2 ARG A 15 0.588 -7.343 3.825 1.00 0.00 H new ATOM 0 HD3 ARG A 15 1.690 -6.195 3.091 1.00 0.00 H new ATOM 0 HE ARG A 15 1.296 -5.150 5.623 1.00 0.00 H new ATOM 0 HH11 ARG A 15 2.265 -8.302 4.347 1.00 0.00 H new ATOM 0 HH12 ARG A 15 3.262 -8.691 5.752 1.00 0.00 H new ATOM 0 HH21 ARG A 15 2.580 -5.661 7.420 1.00 0.00 H new ATOM 0 HH22 ARG A 15 3.440 -7.203 7.483 1.00 0.00 H new ATOM 279 N CYS A 16 2.487 -3.717 0.941 1.00 0.00 N ATOM 280 CA CYS A 16 3.215 -3.280 -0.240 1.00 0.00 C ATOM 281 C CYS A 16 2.716 -3.996 -1.493 1.00 0.00 C ATOM 282 O CYS A 16 3.268 -5.018 -1.900 1.00 0.00 O ATOM 283 CB CYS A 16 4.716 -3.517 -0.048 1.00 0.00 C ATOM 284 SG CYS A 16 5.636 -2.029 0.476 1.00 0.00 S ATOM 0 H CYS A 16 2.353 -4.726 1.009 1.00 0.00 H new ATOM 0 HA CYS A 16 3.039 -2.213 -0.375 1.00 0.00 H new ATOM 0 HB2 CYS A 16 4.858 -4.301 0.695 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.139 -3.884 -0.983 1.00 0.00 H new ATOM 289 N ARG A 17 1.665 -3.444 -2.101 1.00 0.00 N ATOM 290 CA ARG A 17 1.084 -4.021 -3.309 1.00 0.00 C ATOM 291 C ARG A 17 1.316 -3.109 -4.511 1.00 0.00 C ATOM 292 O ARG A 17 2.388 -2.470 -4.569 1.00 0.00 O ATOM 293 CB ARG A 17 -0.417 -4.256 -3.114 1.00 0.00 C ATOM 294 CG ARG A 17 -1.219 -2.974 -2.947 1.00 0.00 C ATOM 295 CD ARG A 17 -2.551 -3.047 -3.677 1.00 0.00 C ATOM 296 NE ARG A 17 -2.380 -3.280 -5.110 1.00 0.00 N ATOM 297 CZ ARG A 17 -2.129 -2.317 -5.995 1.00 0.00 C ATOM 298 NH1 ARG A 17 -2.015 -1.054 -5.602 1.00 0.00 N ATOM 299 NH2 ARG A 17 -1.990 -2.617 -7.280 1.00 0.00 N ATOM 300 OXT ARG A 17 0.427 -3.042 -5.386 1.00 0.00 O ATOM 0 H ARG A 17 1.200 -2.597 -1.774 1.00 0.00 H new ATOM 0 HA ARG A 17 1.573 -4.976 -3.500 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -0.804 -4.807 -3.971 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -0.567 -4.885 -2.236 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -1.394 -2.789 -1.887 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -0.641 -2.131 -3.326 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -3.155 -3.847 -3.249 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -3.099 -2.117 -3.524 1.00 0.00 H new ATOM 0 HE ARG A 17 -2.458 -4.238 -5.453 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -2.120 -0.815 -4.616 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -1.823 -0.322 -6.286 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -2.075 -3.585 -7.590 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -1.798 -1.880 -7.958 1.00 0.00 H new TER 314 ARG A 17