USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=2 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+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 13.652 -0.653 -2.369 1.00 0.00 N ATOM 2 CA ARG A 1 12.636 -0.005 -1.547 1.00 0.00 C ATOM 3 C ARG A 1 11.646 0.726 -2.431 1.00 0.00 C ATOM 4 O ARG A 1 11.897 1.850 -2.880 1.00 0.00 O ATOM 5 CB ARG A 1 13.291 0.959 -0.541 1.00 0.00 C ATOM 6 CG ARG A 1 12.329 1.755 0.335 1.00 0.00 C ATOM 7 CD ARG A 1 13.096 2.637 1.307 1.00 0.00 C ATOM 8 NE ARG A 1 13.924 1.844 2.237 1.00 0.00 N ATOM 9 CZ ARG A 1 15.191 2.118 2.583 1.00 0.00 C ATOM 10 NH1 ARG A 1 15.850 3.112 2.000 1.00 0.00 N ATOM 11 NH2 ARG A 1 15.796 1.373 3.500 1.00 0.00 N ATOM 0 H1 ARG A 1 14.328 -1.152 -1.756 1.00 0.00 H new ATOM 0 H2 ARG A 1 13.197 -1.334 -3.010 1.00 0.00 H new ATOM 0 H3 ARG A 1 14.156 0.065 -2.927 1.00 0.00 H new ATOM 0 HA ARG A 1 12.099 -0.766 -0.981 1.00 0.00 H new ATOM 0 HB2 ARG A 1 13.952 0.384 0.107 1.00 0.00 H new ATOM 0 HB3 ARG A 1 13.916 1.661 -1.093 1.00 0.00 H new ATOM 0 HG2 ARG A 1 11.683 2.371 -0.291 1.00 0.00 H new ATOM 0 HG3 ARG A 1 11.682 1.073 0.887 1.00 0.00 H new ATOM 0 HD2 ARG A 1 13.733 3.323 0.749 1.00 0.00 H new ATOM 0 HD3 ARG A 1 12.394 3.246 1.876 1.00 0.00 H new ATOM 0 HE ARG A 1 13.496 1.017 2.652 1.00 0.00 H new ATOM 0 HH11 ARG A 1 15.393 3.675 1.282 1.00 0.00 H new ATOM 0 HH12 ARG A 1 16.813 3.313 2.270 1.00 0.00 H new ATOM 0 HH21 ARG A 1 15.298 0.598 3.937 1.00 0.00 H new ATOM 0 HH22 ARG A 1 16.759 1.576 3.768 1.00 0.00 H new ATOM 27 N TRP A 2 10.568 0.076 -2.753 1.00 0.00 N ATOM 28 CA TRP A 2 9.545 0.692 -3.538 1.00 0.00 C ATOM 29 C TRP A 2 8.265 0.694 -2.746 1.00 0.00 C ATOM 30 O TRP A 2 7.777 -0.365 -2.342 1.00 0.00 O ATOM 31 CB TRP A 2 9.367 -0.028 -4.874 1.00 0.00 C ATOM 32 CG TRP A 2 8.456 0.690 -5.813 1.00 0.00 C ATOM 33 CD1 TRP A 2 8.710 1.861 -6.444 1.00 0.00 C ATOM 34 CD2 TRP A 2 7.165 0.276 -6.246 1.00 0.00 C ATOM 35 NE1 TRP A 2 7.643 2.218 -7.221 1.00 0.00 N ATOM 36 CE2 TRP A 2 6.687 1.256 -7.130 1.00 0.00 C ATOM 37 CE3 TRP A 2 6.372 -0.821 -5.972 1.00 0.00 C ATOM 38 CZ2 TRP A 2 5.446 1.166 -7.740 1.00 0.00 C ATOM 39 CZ3 TRP A 2 5.136 -0.916 -6.579 1.00 0.00 C ATOM 40 CH2 TRP A 2 4.686 0.074 -7.456 1.00 0.00 C ATOM 0 H TRP A 2 10.375 -0.888 -2.481 1.00 0.00 H new ATOM 0 HA TRP A 2 9.831 1.719 -3.767 1.00 0.00 H new ATOM 0 HB2 TRP A 2 10.342 -0.150 -5.346 1.00 0.00 H new ATOM 0 HB3 TRP A 2 8.974 -1.028 -4.691 1.00 0.00 H new ATOM 0 HD1 TRP A 2 9.623 2.430 -6.348 1.00 0.00 H new ATOM 0 HE1 TRP A 2 7.575 3.069 -7.779 1.00 0.00 H new ATOM 0 HE3 TRP A 2 6.713 -1.590 -5.295 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 5.096 1.933 -8.415 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 4.507 -1.769 -6.373 1.00 0.00 H new ATOM 0 HH2 TRP A 2 3.715 -0.030 -7.918 1.00 0.00 H new ATOM 51 N CYS A 3 7.748 1.855 -2.501 1.00 0.00 N ATOM 52 CA CYS A 3 6.555 1.997 -1.720 1.00 0.00 C ATOM 53 C CYS A 3 5.385 2.342 -2.601 1.00 0.00 C ATOM 54 O CYS A 3 5.493 3.163 -3.526 1.00 0.00 O ATOM 55 CB CYS A 3 6.743 3.045 -0.631 1.00 0.00 C ATOM 56 SG CYS A 3 8.060 2.663 0.573 1.00 0.00 S ATOM 0 H CYS A 3 8.140 2.735 -2.836 1.00 0.00 H new ATOM 0 HA CYS A 3 6.347 1.043 -1.236 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.966 4.003 -1.101 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.802 3.165 -0.094 1.00 0.00 H new ATOM 61 N PHE A 4 4.297 1.700 -2.350 1.00 0.00 N ATOM 62 CA PHE A 4 3.102 1.910 -3.083 1.00 0.00 C ATOM 63 C PHE A 4 1.938 1.938 -2.125 1.00 0.00 C ATOM 64 O PHE A 4 1.987 1.316 -1.062 1.00 0.00 O ATOM 65 CB PHE A 4 2.943 0.844 -4.175 1.00 0.00 C ATOM 66 CG PHE A 4 2.914 -0.589 -3.692 1.00 0.00 C ATOM 67 CD1 PHE A 4 1.721 -1.249 -3.537 1.00 0.00 C ATOM 68 CD2 PHE A 4 4.091 -1.274 -3.417 1.00 0.00 C ATOM 69 CE1 PHE A 4 1.690 -2.558 -3.123 1.00 0.00 C ATOM 70 CE2 PHE A 4 4.066 -2.582 -2.998 1.00 0.00 C ATOM 71 CZ PHE A 4 2.863 -3.225 -2.855 1.00 0.00 C ATOM 0 H PHE A 4 4.214 1.000 -1.613 1.00 0.00 H new ATOM 0 HA PHE A 4 3.140 2.871 -3.597 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.020 1.043 -4.720 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.763 0.952 -4.885 1.00 0.00 H new ATOM 0 HD1 PHE A 4 0.795 -0.733 -3.743 1.00 0.00 H new ATOM 0 HD2 PHE A 4 5.039 -0.771 -3.534 1.00 0.00 H new ATOM 0 HE1 PHE A 4 0.743 -3.065 -3.008 1.00 0.00 H new ATOM 0 HE2 PHE A 4 4.988 -3.101 -2.782 1.00 0.00 H new ATOM 0 HZ PHE A 4 2.837 -4.255 -2.532 1.00 0.00 H new ATOM 81 N ARG A 5 0.932 2.675 -2.453 1.00 0.00 N ATOM 82 CA ARG A 5 -0.183 2.821 -1.576 1.00 0.00 C ATOM 83 C ARG A 5 -1.357 2.023 -2.104 1.00 0.00 C ATOM 84 O ARG A 5 -1.806 2.233 -3.237 1.00 0.00 O ATOM 85 CB ARG A 5 -0.536 4.298 -1.440 1.00 0.00 C ATOM 86 CG ARG A 5 -1.457 4.616 -0.284 1.00 0.00 C ATOM 87 CD ARG A 5 -1.730 6.100 -0.222 1.00 0.00 C ATOM 88 NE ARG A 5 -2.451 6.480 0.993 1.00 0.00 N ATOM 89 CZ ARG A 5 -3.375 7.439 1.073 1.00 0.00 C ATOM 90 NH1 ARG A 5 -3.833 8.027 -0.023 1.00 0.00 N ATOM 91 NH2 ARG A 5 -3.861 7.772 2.257 1.00 0.00 N ATOM 0 H ARG A 5 0.857 3.191 -3.330 1.00 0.00 H new ATOM 0 HA ARG A 5 0.071 2.437 -0.588 1.00 0.00 H new ATOM 0 HB2 ARG A 5 0.385 4.870 -1.323 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -1.005 4.634 -2.365 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -2.395 4.072 -0.397 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -1.006 4.283 0.651 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -0.786 6.643 -0.267 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -2.311 6.397 -1.095 1.00 0.00 H new ATOM 0 HE ARG A 5 -2.229 5.970 1.848 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -3.479 7.747 -0.938 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -4.540 8.759 0.048 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -3.529 7.297 3.096 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -4.568 8.504 2.331 1.00 0.00 H new ATOM 105 N VAL A 6 -1.826 1.107 -1.307 1.00 0.00 N ATOM 106 CA VAL A 6 -2.939 0.270 -1.668 1.00 0.00 C ATOM 107 C VAL A 6 -4.147 0.716 -0.888 1.00 0.00 C ATOM 108 O VAL A 6 -4.055 0.961 0.318 1.00 0.00 O ATOM 109 CB VAL A 6 -2.652 -1.249 -1.408 1.00 0.00 C ATOM 110 CG1 VAL A 6 -3.890 -2.110 -1.657 1.00 0.00 C ATOM 111 CG2 VAL A 6 -1.531 -1.725 -2.297 1.00 0.00 C ATOM 0 H VAL A 6 -1.445 0.916 -0.380 1.00 0.00 H new ATOM 0 HA VAL A 6 -3.116 0.374 -2.739 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.367 -1.352 -0.361 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.650 -3.156 -1.466 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.693 -1.794 -0.991 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -4.211 -1.995 -2.692 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -1.340 -2.781 -2.108 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.812 -1.588 -3.341 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.630 -1.150 -2.085 1.00 0.00 H new ATOM 121 N CYS A 7 -5.236 0.879 -1.572 1.00 0.00 N ATOM 122 CA CYS A 7 -6.462 1.270 -0.961 1.00 0.00 C ATOM 123 C CYS A 7 -7.477 0.157 -1.088 1.00 0.00 C ATOM 124 O CYS A 7 -7.672 -0.418 -2.170 1.00 0.00 O ATOM 125 CB CYS A 7 -6.986 2.571 -1.573 1.00 0.00 C ATOM 126 SG CYS A 7 -5.888 4.016 -1.328 1.00 0.00 S ATOM 0 H CYS A 7 -5.297 0.742 -2.581 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.284 1.456 0.098 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -7.136 2.421 -2.642 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -7.962 2.794 -1.142 1.00 0.00 H new ATOM 131 N TYR A 8 -8.067 -0.179 0.018 1.00 0.00 N ATOM 132 CA TYR A 8 -9.086 -1.181 0.102 1.00 0.00 C ATOM 133 C TYR A 8 -10.315 -0.573 0.738 1.00 0.00 C ATOM 134 O TYR A 8 -10.354 -0.380 1.942 1.00 0.00 O ATOM 135 CB TYR A 8 -8.582 -2.372 0.938 1.00 0.00 C ATOM 136 CG TYR A 8 -9.615 -3.464 1.180 1.00 0.00 C ATOM 137 CD1 TYR A 8 -10.206 -3.623 2.431 1.00 0.00 C ATOM 138 CD2 TYR A 8 -9.999 -4.324 0.166 1.00 0.00 C ATOM 139 CE1 TYR A 8 -11.144 -4.609 2.656 1.00 0.00 C ATOM 140 CE2 TYR A 8 -10.936 -5.311 0.385 1.00 0.00 C ATOM 141 CZ TYR A 8 -11.504 -5.451 1.629 1.00 0.00 C ATOM 142 OH TYR A 8 -12.434 -6.429 1.848 1.00 0.00 O ATOM 0 H TYR A 8 -7.846 0.250 0.916 1.00 0.00 H new ATOM 0 HA TYR A 8 -9.335 -1.543 -0.895 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -7.720 -2.811 0.436 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -8.234 -2.000 1.902 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -9.925 -2.963 3.239 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -9.557 -4.220 -0.814 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -11.593 -4.719 3.632 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -11.223 -5.973 -0.419 1.00 0.00 H new ATOM 0 HH TYR A 8 -12.577 -6.936 1.021 1.00 0.00 H new ATOM 152 N ARG A 9 -11.262 -0.184 -0.095 1.00 0.00 N ATOM 153 CA ARG A 9 -12.559 0.386 0.319 1.00 0.00 C ATOM 154 C ARG A 9 -12.388 1.628 1.198 1.00 0.00 C ATOM 155 O ARG A 9 -13.228 1.924 2.045 1.00 0.00 O ATOM 156 CB ARG A 9 -13.428 -0.658 1.041 1.00 0.00 C ATOM 157 CG ARG A 9 -13.640 -1.947 0.262 1.00 0.00 C ATOM 158 CD ARG A 9 -14.747 -2.793 0.873 1.00 0.00 C ATOM 159 NE ARG A 9 -14.529 -3.073 2.297 1.00 0.00 N ATOM 160 CZ ARG A 9 -15.069 -4.096 2.972 1.00 0.00 C ATOM 161 NH1 ARG A 9 -15.915 -4.936 2.370 1.00 0.00 N ATOM 162 NH2 ARG A 9 -14.791 -4.245 4.259 1.00 0.00 N ATOM 0 H ARG A 9 -11.161 -0.252 -1.108 1.00 0.00 H new ATOM 0 HA ARG A 9 -13.069 0.690 -0.595 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -12.965 -0.898 1.998 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -14.400 -0.216 1.259 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -13.890 -1.711 -0.772 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -12.712 -2.519 0.243 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -15.700 -2.279 0.750 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -14.820 -3.735 0.329 1.00 0.00 H new ATOM 0 HE ARG A 9 -13.919 -2.439 2.813 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -16.155 -4.801 1.388 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -16.321 -5.712 2.892 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -14.171 -3.584 4.727 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -15.197 -5.021 4.782 1.00 0.00 H new ATOM 176 N GLY A 10 -11.330 2.365 0.975 1.00 0.00 N ATOM 177 CA GLY A 10 -11.095 3.545 1.768 1.00 0.00 C ATOM 178 C GLY A 10 -9.949 3.374 2.732 1.00 0.00 C ATOM 179 O GLY A 10 -9.433 4.350 3.264 1.00 0.00 O ATOM 0 H GLY A 10 -10.626 2.174 0.262 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -10.888 4.387 1.108 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -12.000 3.791 2.324 1.00 0.00 H new ATOM 183 N ILE A 11 -9.569 2.144 2.993 1.00 0.00 N ATOM 184 CA ILE A 11 -8.436 1.878 3.849 1.00 0.00 C ATOM 185 C ILE A 11 -7.193 1.916 2.990 1.00 0.00 C ATOM 186 O ILE A 11 -6.951 1.003 2.206 1.00 0.00 O ATOM 187 CB ILE A 11 -8.511 0.480 4.587 1.00 0.00 C ATOM 188 CG1 ILE A 11 -9.717 0.369 5.550 1.00 0.00 C ATOM 189 CG2 ILE A 11 -7.221 0.190 5.352 1.00 0.00 C ATOM 190 CD1 ILE A 11 -11.076 0.293 4.896 1.00 0.00 C ATOM 0 H ILE A 11 -10.029 1.311 2.624 1.00 0.00 H new ATOM 0 HA ILE A 11 -8.426 2.637 4.631 1.00 0.00 H new ATOM 0 HB ILE A 11 -8.645 -0.264 3.801 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -9.583 -0.518 6.169 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -9.704 1.230 6.219 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -7.302 -0.777 5.849 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -6.382 0.171 4.657 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -7.057 0.968 6.097 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -11.846 0.218 5.664 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -11.244 1.190 4.301 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -11.121 -0.584 4.251 1.00 0.00 H new ATOM 202 N CYS A 12 -6.456 2.975 3.076 1.00 0.00 N ATOM 203 CA CYS A 12 -5.248 3.088 2.317 1.00 0.00 C ATOM 204 C CYS A 12 -4.055 2.900 3.221 1.00 0.00 C ATOM 205 O CYS A 12 -4.022 3.414 4.341 1.00 0.00 O ATOM 206 CB CYS A 12 -5.159 4.434 1.603 1.00 0.00 C ATOM 207 SG CYS A 12 -6.523 4.790 0.440 1.00 0.00 S ATOM 0 H CYS A 12 -6.668 3.779 3.666 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.254 2.308 1.556 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -5.127 5.224 2.353 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -4.217 4.476 1.057 1.00 0.00 H new ATOM 212 N TYR A 13 -3.118 2.134 2.773 1.00 0.00 N ATOM 213 CA TYR A 13 -1.906 1.895 3.504 1.00 0.00 C ATOM 214 C TYR A 13 -0.754 1.889 2.539 1.00 0.00 C ATOM 215 O TYR A 13 -0.933 1.563 1.355 1.00 0.00 O ATOM 216 CB TYR A 13 -1.986 0.570 4.292 1.00 0.00 C ATOM 217 CG TYR A 13 -2.303 -0.655 3.458 1.00 0.00 C ATOM 218 CD1 TYR A 13 -3.619 -0.991 3.164 1.00 0.00 C ATOM 219 CD2 TYR A 13 -1.293 -1.479 2.977 1.00 0.00 C ATOM 220 CE1 TYR A 13 -3.920 -2.102 2.420 1.00 0.00 C ATOM 221 CE2 TYR A 13 -1.584 -2.592 2.227 1.00 0.00 C ATOM 222 CZ TYR A 13 -2.898 -2.900 1.951 1.00 0.00 C ATOM 223 OH TYR A 13 -3.193 -4.005 1.217 1.00 0.00 O ATOM 0 H TYR A 13 -3.167 1.647 1.878 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.758 2.689 4.236 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.035 0.409 4.799 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.747 0.671 5.066 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.420 -0.365 3.529 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.263 -1.240 3.196 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -4.948 -2.350 2.203 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.788 -3.221 1.856 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.363 -4.459 0.961 1.00 0.00 H new ATOM 233 N ARG A 14 0.403 2.268 2.999 1.00 0.00 N ATOM 234 CA ARG A 14 1.542 2.296 2.141 1.00 0.00 C ATOM 235 C ARG A 14 2.378 1.066 2.387 1.00 0.00 C ATOM 236 O ARG A 14 2.918 0.866 3.482 1.00 0.00 O ATOM 237 CB ARG A 14 2.360 3.567 2.341 1.00 0.00 C ATOM 238 CG ARG A 14 3.466 3.730 1.320 1.00 0.00 C ATOM 239 CD ARG A 14 4.251 5.013 1.521 1.00 0.00 C ATOM 240 NE ARG A 14 5.012 5.030 2.776 1.00 0.00 N ATOM 241 CZ ARG A 14 6.279 5.481 2.890 1.00 0.00 C ATOM 242 NH1 ARG A 14 6.928 5.971 1.814 1.00 0.00 N ATOM 243 NH2 ARG A 14 6.884 5.455 4.076 1.00 0.00 N ATOM 0 H ARG A 14 0.578 2.560 3.960 1.00 0.00 H new ATOM 0 HA ARG A 14 1.204 2.298 1.105 1.00 0.00 H new ATOM 0 HB2 ARG A 14 1.697 4.430 2.290 1.00 0.00 H new ATOM 0 HB3 ARG A 14 2.795 3.558 3.340 1.00 0.00 H new ATOM 0 HG2 ARG A 14 4.144 2.879 1.383 1.00 0.00 H new ATOM 0 HG3 ARG A 14 3.037 3.723 0.318 1.00 0.00 H new ATOM 0 HD2 ARG A 14 4.937 5.147 0.685 1.00 0.00 H new ATOM 0 HD3 ARG A 14 3.563 5.859 1.508 1.00 0.00 H new ATOM 0 HE ARG A 14 4.554 4.678 3.617 1.00 0.00 H new ATOM 0 HH11 ARG A 14 6.461 6.002 0.908 1.00 0.00 H new ATOM 0 HH12 ARG A 14 7.885 6.310 1.907 1.00 0.00 H new ATOM 0 HH21 ARG A 14 6.390 5.095 4.893 1.00 0.00 H new ATOM 0 HH22 ARG A 14 7.841 5.795 4.168 1.00 0.00 H new ATOM 257 N LYS A 15 2.456 0.239 1.401 1.00 0.00 N ATOM 258 CA LYS A 15 3.186 -0.980 1.478 1.00 0.00 C ATOM 259 C LYS A 15 4.519 -0.775 0.788 1.00 0.00 C ATOM 260 O LYS A 15 4.580 -0.213 -0.310 1.00 0.00 O ATOM 261 CB LYS A 15 2.379 -2.109 0.820 1.00 0.00 C ATOM 262 CG LYS A 15 3.004 -3.487 0.933 1.00 0.00 C ATOM 263 CD LYS A 15 2.146 -4.534 0.248 1.00 0.00 C ATOM 264 CE LYS A 15 2.825 -5.894 0.229 1.00 0.00 C ATOM 265 NZ LYS A 15 2.040 -6.890 -0.519 1.00 0.00 N ATOM 0 H LYS A 15 2.004 0.395 0.500 1.00 0.00 H new ATOM 0 HA LYS A 15 3.361 -1.264 2.516 1.00 0.00 H new ATOM 0 HB2 LYS A 15 1.387 -2.137 1.270 1.00 0.00 H new ATOM 0 HB3 LYS A 15 2.243 -1.872 -0.235 1.00 0.00 H new ATOM 0 HG2 LYS A 15 3.998 -3.477 0.485 1.00 0.00 H new ATOM 0 HG3 LYS A 15 3.131 -3.747 1.984 1.00 0.00 H new ATOM 0 HD2 LYS A 15 1.188 -4.613 0.762 1.00 0.00 H new ATOM 0 HD3 LYS A 15 1.934 -4.219 -0.774 1.00 0.00 H new ATOM 0 HE2 LYS A 15 3.814 -5.800 -0.220 1.00 0.00 H new ATOM 0 HE3 LYS A 15 2.971 -6.241 1.252 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 2.537 -7.803 -0.508 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 1.105 -6.999 -0.076 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 1.922 -6.572 -1.502 1.00 0.00 H new ATOM 279 N CYS A 16 5.574 -1.166 1.434 1.00 0.00 N ATOM 280 CA CYS A 16 6.881 -0.985 0.877 1.00 0.00 C ATOM 281 C CYS A 16 7.550 -2.317 0.639 1.00 0.00 C ATOM 282 O CYS A 16 7.576 -3.186 1.524 1.00 0.00 O ATOM 283 CB CYS A 16 7.738 -0.097 1.785 1.00 0.00 C ATOM 284 SG CYS A 16 7.099 1.598 2.013 1.00 0.00 S ATOM 0 H CYS A 16 5.556 -1.614 2.350 1.00 0.00 H new ATOM 0 HA CYS A 16 6.776 -0.484 -0.085 1.00 0.00 H new ATOM 0 HB2 CYS A 16 7.823 -0.574 2.762 1.00 0.00 H new ATOM 0 HB3 CYS A 16 8.744 -0.039 1.370 1.00 0.00 H new ATOM 289 N ARG A 17 8.051 -2.497 -0.555 1.00 0.00 N ATOM 290 CA ARG A 17 8.762 -3.689 -0.911 1.00 0.00 C ATOM 291 C ARG A 17 10.197 -3.361 -1.258 1.00 0.00 C ATOM 292 O ARG A 17 10.476 -2.675 -2.241 1.00 0.00 O ATOM 293 CB ARG A 17 8.054 -4.508 -2.020 1.00 0.00 C ATOM 294 CG ARG A 17 7.772 -3.791 -3.333 1.00 0.00 C ATOM 295 CD ARG A 17 7.158 -4.765 -4.333 1.00 0.00 C ATOM 296 NE ARG A 17 6.808 -4.135 -5.612 1.00 0.00 N ATOM 297 CZ ARG A 17 6.947 -4.712 -6.816 1.00 0.00 C ATOM 298 NH1 ARG A 17 7.427 -5.953 -6.916 1.00 0.00 N ATOM 299 NH2 ARG A 17 6.574 -4.056 -7.919 1.00 0.00 N ATOM 0 H ARG A 17 7.975 -1.815 -1.309 1.00 0.00 H new ATOM 0 HA ARG A 17 8.767 -4.341 -0.038 1.00 0.00 H new ATOM 0 HB2 ARG A 17 8.665 -5.384 -2.237 1.00 0.00 H new ATOM 0 HB3 ARG A 17 7.107 -4.871 -1.621 1.00 0.00 H new ATOM 0 HG2 ARG A 17 7.094 -2.955 -3.163 1.00 0.00 H new ATOM 0 HG3 ARG A 17 8.695 -3.375 -3.736 1.00 0.00 H new ATOM 0 HD2 ARG A 17 7.860 -5.579 -4.516 1.00 0.00 H new ATOM 0 HD3 ARG A 17 6.263 -5.208 -3.896 1.00 0.00 H new ATOM 0 HE ARG A 17 6.431 -3.188 -5.584 1.00 0.00 H new ATOM 0 HH11 ARG A 17 7.690 -6.467 -6.075 1.00 0.00 H new ATOM 0 HH12 ARG A 17 7.531 -6.387 -7.833 1.00 0.00 H new ATOM 0 HH21 ARG A 17 6.184 -3.117 -7.846 1.00 0.00 H new ATOM 0 HH22 ARG A 17 6.680 -4.495 -8.834 1.00 0.00 H new HETATM 313 N NH2 A 18 11.095 -3.754 -0.407 1.00 0.00 N TER 316 NH2 A 18