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+ -179:sc= 0 (180deg=-0.00116) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 13.802 1.732 -1.626 1.00 0.00 N ATOM 2 CA ARG A 1 12.672 0.921 -1.195 1.00 0.00 C ATOM 3 C ARG A 1 11.465 1.291 -2.033 1.00 0.00 C ATOM 4 O ARG A 1 11.046 2.451 -2.039 1.00 0.00 O ATOM 5 CB ARG A 1 12.375 1.190 0.280 1.00 0.00 C ATOM 6 CG ARG A 1 11.269 0.336 0.874 1.00 0.00 C ATOM 7 CD ARG A 1 10.969 0.755 2.306 1.00 0.00 C ATOM 8 NE ARG A 1 12.130 0.625 3.188 1.00 0.00 N ATOM 9 CZ ARG A 1 12.416 1.432 4.219 1.00 0.00 C ATOM 10 NH1 ARG A 1 11.722 2.545 4.417 1.00 0.00 N ATOM 11 NH2 ARG A 1 13.424 1.138 5.021 1.00 0.00 N ATOM 0 H1 ARG A 1 14.640 1.489 -1.059 1.00 0.00 H new ATOM 0 H2 ARG A 1 13.998 1.548 -2.631 1.00 0.00 H new ATOM 0 H3 ARG A 1 13.576 2.739 -1.496 1.00 0.00 H new ATOM 0 HA ARG A 1 12.905 -0.136 -1.321 1.00 0.00 H new ATOM 0 HB2 ARG A 1 13.287 1.029 0.855 1.00 0.00 H new ATOM 0 HB3 ARG A 1 12.106 2.240 0.396 1.00 0.00 H new ATOM 0 HG2 ARG A 1 10.368 0.428 0.268 1.00 0.00 H new ATOM 0 HG3 ARG A 1 11.563 -0.713 0.852 1.00 0.00 H new ATOM 0 HD2 ARG A 1 10.627 1.790 2.313 1.00 0.00 H new ATOM 0 HD3 ARG A 1 10.153 0.146 2.695 1.00 0.00 H new ATOM 0 HE ARG A 1 12.775 -0.143 3.003 1.00 0.00 H new ATOM 0 HH11 ARG A 1 10.963 2.793 3.782 1.00 0.00 H new ATOM 0 HH12 ARG A 1 11.947 3.153 5.204 1.00 0.00 H new ATOM 0 HH21 ARG A 1 13.981 0.300 4.854 1.00 0.00 H new ATOM 0 HH22 ARG A 1 13.645 1.749 5.807 1.00 0.00 H new ATOM 27 N TRP A 2 10.915 0.343 -2.751 1.00 0.00 N ATOM 28 CA TRP A 2 9.756 0.622 -3.559 1.00 0.00 C ATOM 29 C TRP A 2 8.491 0.506 -2.723 1.00 0.00 C ATOM 30 O TRP A 2 8.183 -0.566 -2.168 1.00 0.00 O ATOM 31 CB TRP A 2 9.705 -0.286 -4.790 1.00 0.00 C ATOM 32 CG TRP A 2 8.541 -0.007 -5.700 1.00 0.00 C ATOM 33 CD1 TRP A 2 8.266 1.165 -6.347 1.00 0.00 C ATOM 34 CD2 TRP A 2 7.516 -0.928 -6.092 1.00 0.00 C ATOM 35 NE1 TRP A 2 7.117 1.035 -7.091 1.00 0.00 N ATOM 36 CE2 TRP A 2 6.644 -0.239 -6.956 1.00 0.00 C ATOM 37 CE3 TRP A 2 7.249 -2.263 -5.790 1.00 0.00 C ATOM 38 CZ2 TRP A 2 5.528 -0.845 -7.520 1.00 0.00 C ATOM 39 CZ3 TRP A 2 6.144 -2.863 -6.351 1.00 0.00 C ATOM 40 CH2 TRP A 2 5.297 -2.154 -7.207 1.00 0.00 C ATOM 0 H TRP A 2 11.248 -0.620 -2.792 1.00 0.00 H new ATOM 0 HA TRP A 2 9.828 1.647 -3.923 1.00 0.00 H new ATOM 0 HB2 TRP A 2 10.631 -0.171 -5.354 1.00 0.00 H new ATOM 0 HB3 TRP A 2 9.658 -1.325 -4.463 1.00 0.00 H new ATOM 0 HD1 TRP A 2 8.864 2.062 -6.283 1.00 0.00 H new ATOM 0 HE1 TRP A 2 6.688 1.770 -7.652 1.00 0.00 H new ATOM 0 HE3 TRP A 2 7.898 -2.817 -5.128 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 4.869 -0.302 -8.181 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 5.929 -3.897 -6.126 1.00 0.00 H new ATOM 0 HH2 TRP A 2 4.439 -2.654 -7.631 1.00 0.00 H new ATOM 51 N CYS A 3 7.806 1.615 -2.591 1.00 0.00 N ATOM 52 CA CYS A 3 6.576 1.694 -1.843 1.00 0.00 C ATOM 53 C CYS A 3 5.450 2.143 -2.735 1.00 0.00 C ATOM 54 O CYS A 3 5.630 3.026 -3.591 1.00 0.00 O ATOM 55 CB CYS A 3 6.711 2.668 -0.676 1.00 0.00 C ATOM 56 SG CYS A 3 7.921 2.196 0.602 1.00 0.00 S ATOM 0 H CYS A 3 8.092 2.502 -3.007 1.00 0.00 H new ATOM 0 HA CYS A 3 6.358 0.700 -1.452 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.988 3.645 -1.071 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.735 2.780 -0.204 1.00 0.00 H new ATOM 61 N PHE A 4 4.310 1.552 -2.546 1.00 0.00 N ATOM 62 CA PHE A 4 3.141 1.878 -3.298 1.00 0.00 C ATOM 63 C PHE A 4 1.944 1.919 -2.359 1.00 0.00 C ATOM 64 O PHE A 4 1.933 1.234 -1.327 1.00 0.00 O ATOM 65 CB PHE A 4 2.948 0.880 -4.455 1.00 0.00 C ATOM 66 CG PHE A 4 2.809 -0.569 -4.049 1.00 0.00 C ATOM 67 CD1 PHE A 4 1.567 -1.111 -3.796 1.00 0.00 C ATOM 68 CD2 PHE A 4 3.924 -1.385 -3.935 1.00 0.00 C ATOM 69 CE1 PHE A 4 1.430 -2.434 -3.438 1.00 0.00 C ATOM 70 CE2 PHE A 4 3.796 -2.711 -3.575 1.00 0.00 C ATOM 71 CZ PHE A 4 2.549 -3.239 -3.328 1.00 0.00 C ATOM 0 H PHE A 4 4.165 0.818 -1.853 1.00 0.00 H new ATOM 0 HA PHE A 4 3.249 2.863 -3.753 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.059 1.169 -5.016 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.796 0.969 -5.134 1.00 0.00 H new ATOM 0 HD1 PHE A 4 0.688 -0.489 -3.880 1.00 0.00 H new ATOM 0 HD2 PHE A 4 4.905 -0.978 -4.130 1.00 0.00 H new ATOM 0 HE1 PHE A 4 0.449 -2.842 -3.243 1.00 0.00 H new ATOM 0 HE2 PHE A 4 4.674 -3.334 -3.487 1.00 0.00 H new ATOM 0 HZ PHE A 4 2.445 -4.277 -3.050 1.00 0.00 H new ATOM 81 N ARG A 5 0.972 2.718 -2.688 1.00 0.00 N ATOM 82 CA ARG A 5 -0.175 2.902 -1.836 1.00 0.00 C ATOM 83 C ARG A 5 -1.356 2.142 -2.416 1.00 0.00 C ATOM 84 O ARG A 5 -1.659 2.261 -3.610 1.00 0.00 O ATOM 85 CB ARG A 5 -0.499 4.394 -1.732 1.00 0.00 C ATOM 86 CG ARG A 5 -1.416 4.775 -0.589 1.00 0.00 C ATOM 87 CD ARG A 5 -1.692 6.270 -0.602 1.00 0.00 C ATOM 88 NE ARG A 5 -2.406 6.713 0.598 1.00 0.00 N ATOM 89 CZ ARG A 5 -3.412 7.608 0.626 1.00 0.00 C ATOM 90 NH1 ARG A 5 -3.879 8.138 -0.497 1.00 0.00 N ATOM 91 NH2 ARG A 5 -3.945 7.963 1.786 1.00 0.00 N ATOM 0 H ARG A 5 0.948 3.261 -3.551 1.00 0.00 H new ATOM 0 HA ARG A 5 0.038 2.519 -0.838 1.00 0.00 H new ATOM 0 HB2 ARG A 5 0.435 4.946 -1.627 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -0.957 4.716 -2.667 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -2.354 4.226 -0.669 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -0.961 4.492 0.360 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -0.749 6.811 -0.682 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -2.279 6.521 -1.485 1.00 0.00 H new ATOM 0 HE ARG A 5 -2.116 6.309 1.489 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -3.476 7.869 -1.394 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -4.641 8.815 -0.463 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -3.593 7.559 2.654 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -4.707 8.641 1.811 1.00 0.00 H new ATOM 105 N VAL A 6 -1.988 1.351 -1.597 1.00 0.00 N ATOM 106 CA VAL A 6 -3.133 0.571 -2.004 1.00 0.00 C ATOM 107 C VAL A 6 -4.314 0.995 -1.151 1.00 0.00 C ATOM 108 O VAL A 6 -4.172 1.157 0.064 1.00 0.00 O ATOM 109 CB VAL A 6 -2.897 -0.963 -1.806 1.00 0.00 C ATOM 110 CG1 VAL A 6 -4.080 -1.771 -2.295 1.00 0.00 C ATOM 111 CG2 VAL A 6 -1.650 -1.423 -2.509 1.00 0.00 C ATOM 0 H VAL A 6 -1.725 1.225 -0.620 1.00 0.00 H new ATOM 0 HA VAL A 6 -3.314 0.747 -3.064 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.777 -1.127 -0.735 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.884 -2.832 -2.143 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.972 -1.484 -1.738 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -4.238 -1.580 -3.356 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -1.517 -2.493 -2.351 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.739 -1.223 -3.577 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.789 -0.887 -2.110 1.00 0.00 H new ATOM 121 N CYS A 7 -5.447 1.206 -1.760 1.00 0.00 N ATOM 122 CA CYS A 7 -6.616 1.558 -1.010 1.00 0.00 C ATOM 123 C CYS A 7 -7.601 0.415 -1.022 1.00 0.00 C ATOM 124 O CYS A 7 -7.932 -0.128 -2.074 1.00 0.00 O ATOM 125 CB CYS A 7 -7.248 2.843 -1.549 1.00 0.00 C ATOM 126 SG CYS A 7 -6.160 4.311 -1.443 1.00 0.00 S ATOM 0 H CYS A 7 -5.584 1.140 -2.769 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.324 1.749 0.023 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -7.530 2.688 -2.590 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -8.166 3.043 -0.996 1.00 0.00 H new ATOM 131 N TYR A 8 -8.041 0.046 0.142 1.00 0.00 N ATOM 132 CA TYR A 8 -8.978 -1.020 0.325 1.00 0.00 C ATOM 133 C TYR A 8 -10.154 -0.494 1.102 1.00 0.00 C ATOM 134 O TYR A 8 -10.019 -0.200 2.278 1.00 0.00 O ATOM 135 CB TYR A 8 -8.311 -2.160 1.107 1.00 0.00 C ATOM 136 CG TYR A 8 -9.224 -3.324 1.427 1.00 0.00 C ATOM 137 CD1 TYR A 8 -9.817 -3.424 2.671 1.00 0.00 C ATOM 138 CD2 TYR A 8 -9.499 -4.310 0.492 1.00 0.00 C ATOM 139 CE1 TYR A 8 -10.649 -4.460 2.981 1.00 0.00 C ATOM 140 CE2 TYR A 8 -10.339 -5.360 0.798 1.00 0.00 C ATOM 141 CZ TYR A 8 -10.909 -5.426 2.049 1.00 0.00 C ATOM 142 OH TYR A 8 -11.745 -6.461 2.369 1.00 0.00 O ATOM 0 H TYR A 8 -7.751 0.489 1.014 1.00 0.00 H new ATOM 0 HA TYR A 8 -9.309 -1.399 -0.642 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -7.462 -2.529 0.532 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -7.914 -1.759 2.040 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -9.618 -2.666 3.414 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -9.050 -4.255 -0.489 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -11.101 -4.517 3.960 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -10.548 -6.123 0.063 1.00 0.00 H new ATOM 0 HH TYR A 8 -11.829 -7.063 1.600 1.00 0.00 H new ATOM 152 N ARG A 9 -11.273 -0.294 0.422 1.00 0.00 N ATOM 153 CA ARG A 9 -12.536 0.166 1.041 1.00 0.00 C ATOM 154 C ARG A 9 -12.377 1.537 1.721 1.00 0.00 C ATOM 155 O ARG A 9 -13.196 1.930 2.551 1.00 0.00 O ATOM 156 CB ARG A 9 -13.057 -0.866 2.070 1.00 0.00 C ATOM 157 CG ARG A 9 -13.350 -2.257 1.511 1.00 0.00 C ATOM 158 CD ARG A 9 -14.380 -2.223 0.391 1.00 0.00 C ATOM 159 NE ARG A 9 -15.641 -1.597 0.803 1.00 0.00 N ATOM 160 CZ ARG A 9 -16.780 -1.641 0.108 1.00 0.00 C ATOM 161 NH1 ARG A 9 -16.838 -2.281 -1.048 1.00 0.00 N ATOM 162 NH2 ARG A 9 -17.856 -1.029 0.564 1.00 0.00 N ATOM 0 H ARG A 9 -11.345 -0.444 -0.584 1.00 0.00 H new ATOM 0 HA ARG A 9 -13.262 0.267 0.235 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -12.321 -0.961 2.868 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -13.969 -0.475 2.522 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -12.426 -2.699 1.139 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -13.710 -2.901 2.314 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -13.969 -1.678 -0.459 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -14.577 -3.240 0.053 1.00 0.00 H new ATOM 0 HE ARG A 9 -15.648 -1.090 1.688 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -16.008 -2.746 -1.416 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -17.713 -2.309 -1.572 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -17.818 -0.522 1.448 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -18.726 -1.063 0.032 1.00 0.00 H new ATOM 176 N GLY A 10 -11.371 2.279 1.325 1.00 0.00 N ATOM 177 CA GLY A 10 -11.113 3.567 1.917 1.00 0.00 C ATOM 178 C GLY A 10 -9.867 3.556 2.757 1.00 0.00 C ATOM 179 O GLY A 10 -9.273 4.599 3.019 1.00 0.00 O ATOM 0 H GLY A 10 -10.715 2.010 0.591 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -11.014 4.315 1.131 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -11.963 3.861 2.532 1.00 0.00 H new ATOM 183 N ILE A 11 -9.460 2.382 3.177 1.00 0.00 N ATOM 184 CA ILE A 11 -8.269 2.238 3.963 1.00 0.00 C ATOM 185 C ILE A 11 -7.088 2.250 3.011 1.00 0.00 C ATOM 186 O ILE A 11 -6.874 1.295 2.270 1.00 0.00 O ATOM 187 CB ILE A 11 -8.228 0.908 4.816 1.00 0.00 C ATOM 188 CG1 ILE A 11 -9.395 0.793 5.832 1.00 0.00 C ATOM 189 CG2 ILE A 11 -6.905 0.783 5.557 1.00 0.00 C ATOM 190 CD1 ILE A 11 -10.754 0.476 5.241 1.00 0.00 C ATOM 0 H ILE A 11 -9.946 1.507 2.982 1.00 0.00 H new ATOM 0 HA ILE A 11 -8.240 3.061 4.677 1.00 0.00 H new ATOM 0 HB ILE A 11 -8.337 0.093 4.100 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -9.145 0.019 6.557 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -9.468 1.732 6.381 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -6.899 -0.140 6.138 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -6.086 0.765 4.838 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -6.781 1.634 6.227 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -11.494 0.419 6.040 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -11.037 1.260 4.539 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -10.710 -0.480 4.719 1.00 0.00 H new ATOM 202 N CYS A 12 -6.379 3.328 2.975 1.00 0.00 N ATOM 203 CA CYS A 12 -5.246 3.427 2.113 1.00 0.00 C ATOM 204 C CYS A 12 -3.997 3.185 2.897 1.00 0.00 C ATOM 205 O CYS A 12 -3.652 3.951 3.801 1.00 0.00 O ATOM 206 CB CYS A 12 -5.193 4.771 1.409 1.00 0.00 C ATOM 207 SG CYS A 12 -6.636 5.135 0.356 1.00 0.00 S ATOM 0 H CYS A 12 -6.565 4.159 3.536 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.335 2.665 1.338 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -5.101 5.556 2.160 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -4.293 4.809 0.795 1.00 0.00 H new ATOM 212 N TYR A 13 -3.352 2.117 2.589 1.00 0.00 N ATOM 213 CA TYR A 13 -2.158 1.716 3.265 1.00 0.00 C ATOM 214 C TYR A 13 -1.016 1.652 2.276 1.00 0.00 C ATOM 215 O TYR A 13 -1.239 1.624 1.060 1.00 0.00 O ATOM 216 CB TYR A 13 -2.366 0.374 3.991 1.00 0.00 C ATOM 217 CG TYR A 13 -2.942 -0.721 3.121 1.00 0.00 C ATOM 218 CD1 TYR A 13 -4.298 -1.015 3.150 1.00 0.00 C ATOM 219 CD2 TYR A 13 -2.141 -1.447 2.268 1.00 0.00 C ATOM 220 CE1 TYR A 13 -4.831 -1.997 2.355 1.00 0.00 C ATOM 221 CE2 TYR A 13 -2.662 -2.424 1.474 1.00 0.00 C ATOM 222 CZ TYR A 13 -4.007 -2.699 1.515 1.00 0.00 C ATOM 223 OH TYR A 13 -4.518 -3.690 0.716 1.00 0.00 O ATOM 0 H TYR A 13 -3.641 1.481 1.846 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.908 2.453 4.028 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.409 0.039 4.391 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.029 0.533 4.841 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.946 -0.460 3.812 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.082 -1.238 2.228 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.888 -2.215 2.391 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -2.017 -2.983 0.812 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.797 -4.085 0.183 1.00 0.00 H new ATOM 233 N ARG A 14 0.177 1.625 2.768 1.00 0.00 N ATOM 234 CA ARG A 14 1.329 1.628 1.920 1.00 0.00 C ATOM 235 C ARG A 14 2.121 0.342 2.075 1.00 0.00 C ATOM 236 O ARG A 14 2.590 0.016 3.174 1.00 0.00 O ATOM 237 CB ARG A 14 2.197 2.833 2.260 1.00 0.00 C ATOM 238 CG ARG A 14 3.448 2.966 1.424 1.00 0.00 C ATOM 239 CD ARG A 14 4.278 4.155 1.865 1.00 0.00 C ATOM 240 NE ARG A 14 4.773 4.033 3.247 1.00 0.00 N ATOM 241 CZ ARG A 14 5.848 4.673 3.725 1.00 0.00 C ATOM 242 NH1 ARG A 14 6.543 5.500 2.941 1.00 0.00 N ATOM 243 NH2 ARG A 14 6.218 4.500 4.989 1.00 0.00 N ATOM 0 H ARG A 14 0.384 1.600 3.766 1.00 0.00 H new ATOM 0 HA ARG A 14 1.005 1.694 0.881 1.00 0.00 H new ATOM 0 HB2 ARG A 14 1.600 3.738 2.143 1.00 0.00 H new ATOM 0 HB3 ARG A 14 2.483 2.773 3.310 1.00 0.00 H new ATOM 0 HG2 ARG A 14 4.041 2.055 1.505 1.00 0.00 H new ATOM 0 HG3 ARG A 14 3.177 3.078 0.374 1.00 0.00 H new ATOM 0 HD2 ARG A 14 5.126 4.269 1.190 1.00 0.00 H new ATOM 0 HD3 ARG A 14 3.678 5.061 1.779 1.00 0.00 H new ATOM 0 HE ARG A 14 4.263 3.420 3.883 1.00 0.00 H new ATOM 0 HH11 ARG A 14 6.256 5.647 1.973 1.00 0.00 H new ATOM 0 HH12 ARG A 14 7.361 5.985 3.310 1.00 0.00 H new ATOM 0 HH21 ARG A 14 5.683 3.879 5.597 1.00 0.00 H new ATOM 0 HH22 ARG A 14 7.037 4.988 5.352 1.00 0.00 H new ATOM 257 N LYS A 15 2.271 -0.384 0.999 1.00 0.00 N ATOM 258 CA LYS A 15 3.083 -1.574 1.010 1.00 0.00 C ATOM 259 C LYS A 15 4.465 -1.199 0.513 1.00 0.00 C ATOM 260 O LYS A 15 4.599 -0.377 -0.403 1.00 0.00 O ATOM 261 CB LYS A 15 2.513 -2.689 0.121 1.00 0.00 C ATOM 262 CG LYS A 15 1.157 -3.262 0.528 1.00 0.00 C ATOM 263 CD LYS A 15 0.804 -4.440 -0.384 1.00 0.00 C ATOM 264 CE LYS A 15 -0.556 -5.064 -0.087 1.00 0.00 C ATOM 265 NZ LYS A 15 -0.655 -5.622 1.287 1.00 0.00 N ATOM 0 H LYS A 15 1.840 -0.172 0.099 1.00 0.00 H new ATOM 0 HA LYS A 15 3.109 -1.961 2.029 1.00 0.00 H new ATOM 0 HB2 LYS A 15 2.429 -2.305 -0.896 1.00 0.00 H new ATOM 0 HB3 LYS A 15 3.234 -3.506 0.095 1.00 0.00 H new ATOM 0 HG2 LYS A 15 1.186 -3.589 1.567 1.00 0.00 H new ATOM 0 HG3 LYS A 15 0.389 -2.492 0.458 1.00 0.00 H new ATOM 0 HD2 LYS A 15 0.820 -4.102 -1.420 1.00 0.00 H new ATOM 0 HD3 LYS A 15 1.574 -5.206 -0.287 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -1.332 -4.311 -0.223 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -0.751 -5.857 -0.809 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -1.595 -6.046 1.423 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 0.076 -6.350 1.420 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -0.515 -4.861 1.982 1.00 0.00 H new ATOM 279 N CYS A 16 5.464 -1.746 1.120 1.00 0.00 N ATOM 280 CA CYS A 16 6.827 -1.481 0.747 1.00 0.00 C ATOM 281 C CYS A 16 7.593 -2.765 0.700 1.00 0.00 C ATOM 282 O CYS A 16 7.533 -3.561 1.643 1.00 0.00 O ATOM 283 CB CYS A 16 7.505 -0.561 1.765 1.00 0.00 C ATOM 284 SG CYS A 16 6.812 1.117 1.906 1.00 0.00 S ATOM 0 H CYS A 16 5.364 -2.398 1.898 1.00 0.00 H new ATOM 0 HA CYS A 16 6.819 -0.998 -0.230 1.00 0.00 H new ATOM 0 HB2 CYS A 16 7.456 -1.037 2.745 1.00 0.00 H new ATOM 0 HB3 CYS A 16 8.560 -0.477 1.504 1.00 0.00 H new ATOM 289 N ARG A 17 8.295 -2.995 -0.373 1.00 0.00 N ATOM 290 CA ARG A 17 9.138 -4.150 -0.434 1.00 0.00 C ATOM 291 C ARG A 17 10.598 -3.729 -0.262 1.00 0.00 C ATOM 292 O ARG A 17 11.199 -3.114 -1.150 1.00 0.00 O ATOM 293 CB ARG A 17 8.903 -5.027 -1.690 1.00 0.00 C ATOM 294 CG ARG A 17 9.249 -4.405 -3.031 1.00 0.00 C ATOM 295 CD ARG A 17 9.162 -5.450 -4.128 1.00 0.00 C ATOM 296 NE ARG A 17 9.828 -5.027 -5.368 1.00 0.00 N ATOM 297 CZ ARG A 17 10.558 -5.846 -6.153 1.00 0.00 C ATOM 298 NH1 ARG A 17 10.713 -7.132 -5.834 1.00 0.00 N ATOM 299 NH2 ARG A 17 11.133 -5.378 -7.247 1.00 0.00 N ATOM 0 H ARG A 17 8.300 -2.406 -1.206 1.00 0.00 H new ATOM 0 HA ARG A 17 8.867 -4.803 0.395 1.00 0.00 H new ATOM 0 HB2 ARG A 17 9.484 -5.942 -1.579 1.00 0.00 H new ATOM 0 HB3 ARG A 17 7.853 -5.317 -1.711 1.00 0.00 H new ATOM 0 HG2 ARG A 17 8.567 -3.583 -3.246 1.00 0.00 H new ATOM 0 HG3 ARG A 17 10.254 -3.985 -2.997 1.00 0.00 H new ATOM 0 HD2 ARG A 17 9.613 -6.378 -3.777 1.00 0.00 H new ATOM 0 HD3 ARG A 17 8.114 -5.664 -4.338 1.00 0.00 H new ATOM 0 HE ARG A 17 9.732 -4.052 -5.653 1.00 0.00 H new ATOM 0 HH11 ARG A 17 10.278 -7.504 -4.990 1.00 0.00 H new ATOM 0 HH12 ARG A 17 11.267 -7.743 -6.434 1.00 0.00 H new ATOM 0 HH21 ARG A 17 11.025 -4.396 -7.499 1.00 0.00 H new ATOM 0 HH22 ARG A 17 11.684 -5.999 -7.839 1.00 0.00 H new HETATM 313 N NH2 A 18 11.127 -3.960 0.909 1.00 0.00 N TER 316 NH2 A 18