USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 200 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 ARG N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= -0.52 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -17.596 1.036 -0.407 1.00 0.00 N ATOM 2 CA ARG A 1 -16.393 1.159 0.398 1.00 0.00 C ATOM 3 C ARG A 1 -15.605 -0.153 0.379 1.00 0.00 C ATOM 4 O ARG A 1 -16.140 -1.207 0.719 1.00 0.00 O ATOM 5 CB ARG A 1 -16.732 1.520 1.845 1.00 0.00 C ATOM 6 CG ARG A 1 -17.134 0.277 2.641 1.00 0.00 C ATOM 7 CD ARG A 1 -17.685 0.660 4.016 1.00 0.00 C ATOM 8 NE ARG A 1 -17.870 -0.552 4.844 1.00 0.00 N ATOM 9 CZ ARG A 1 -16.870 -1.181 5.498 1.00 0.00 C ATOM 10 NH1 ARG A 1 -15.605 -0.715 5.427 1.00 0.00 N ATOM 11 NH2 ARG A 1 -17.148 -2.257 6.210 1.00 0.00 N ATOM 0 H1 ARG A 1 -18.121 1.933 -0.385 1.00 0.00 H new ATOM 0 H2 ARG A 1 -17.336 0.811 -1.388 1.00 0.00 H new ATOM 0 H3 ARG A 1 -18.194 0.276 -0.024 1.00 0.00 H new ATOM 0 HA ARG A 1 -15.788 1.957 -0.031 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -15.872 1.995 2.316 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -17.545 2.245 1.861 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -17.886 -0.286 2.088 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -16.271 -0.377 2.761 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -17.000 1.348 4.512 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -18.635 1.182 3.903 1.00 0.00 H new ATOM 0 HE ARG A 1 -18.811 -0.936 4.926 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -15.399 0.118 4.876 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -14.856 -1.196 5.924 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -18.107 -2.602 6.260 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -16.404 -2.744 6.710 1.00 0.00 H new ATOM 27 N TRP A 2 -14.347 -0.045 -0.023 1.00 0.00 N ATOM 28 CA TRP A 2 -13.481 -1.210 -0.091 1.00 0.00 C ATOM 29 C TRP A 2 -12.045 -0.746 0.162 1.00 0.00 C ATOM 30 O TRP A 2 -11.727 0.428 -0.020 1.00 0.00 O ATOM 31 CB TRP A 2 -13.648 -1.940 -1.425 1.00 0.00 C ATOM 32 CG TRP A 2 -12.730 -1.424 -2.536 1.00 0.00 C ATOM 33 CD1 TRP A 2 -11.668 -2.035 -3.079 1.00 0.00 C ATOM 34 CD2 TRP A 2 -12.838 -0.159 -3.221 1.00 0.00 C ATOM 35 NE1 TRP A 2 -11.086 -1.259 -4.060 1.00 0.00 N ATOM 36 CE2 TRP A 2 -11.820 -0.082 -4.149 1.00 0.00 C ATOM 37 CE3 TRP A 2 -13.765 0.886 -3.062 1.00 0.00 C ATOM 38 CZ2 TRP A 2 -11.631 1.021 -4.991 1.00 0.00 C ATOM 39 CZ3 TRP A 2 -13.563 1.982 -3.910 1.00 0.00 C ATOM 40 CH2 TRP A 2 -12.543 2.075 -4.850 1.00 0.00 C ATOM 0 H TRP A 2 -13.907 0.831 -0.305 1.00 0.00 H new ATOM 0 HA TRP A 2 -13.752 -1.938 0.674 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -13.456 -3.002 -1.273 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -14.684 -1.847 -1.751 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -11.313 -3.012 -2.786 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -10.268 -1.504 -4.617 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -14.570 0.847 -2.343 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -10.826 1.057 -5.710 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -14.248 2.813 -3.828 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -12.454 2.956 -5.469 1.00 0.00 H new ATOM 51 N CYS A 3 -11.216 -1.693 0.576 1.00 0.00 N ATOM 52 CA CYS A 3 -9.821 -1.396 0.856 1.00 0.00 C ATOM 53 C CYS A 3 -8.955 -2.411 0.106 1.00 0.00 C ATOM 54 O CYS A 3 -9.352 -3.562 -0.069 1.00 0.00 O ATOM 55 CB CYS A 3 -9.532 -1.398 2.358 1.00 0.00 C ATOM 56 SG CYS A 3 -10.633 -0.327 3.353 1.00 0.00 S ATOM 0 H CYS A 3 -11.483 -2.666 0.724 1.00 0.00 H new ATOM 0 HA CYS A 3 -9.584 -0.390 0.509 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -9.612 -2.420 2.728 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -8.501 -1.082 2.516 1.00 0.00 H new ATOM 61 N VAL A 4 -7.788 -1.947 -0.316 1.00 0.00 N ATOM 62 CA VAL A 4 -6.862 -2.800 -1.042 1.00 0.00 C ATOM 63 C VAL A 4 -5.427 -2.407 -0.685 1.00 0.00 C ATOM 64 O VAL A 4 -5.158 -1.252 -0.361 1.00 0.00 O ATOM 65 CB VAL A 4 -7.147 -2.722 -2.543 1.00 0.00 C ATOM 66 CG1 VAL A 4 -8.626 -2.981 -2.834 1.00 0.00 C ATOM 67 CG2 VAL A 4 -6.703 -1.375 -3.117 1.00 0.00 C ATOM 0 H VAL A 4 -7.462 -0.992 -0.169 1.00 0.00 H new ATOM 0 HA VAL A 4 -6.995 -3.842 -0.753 1.00 0.00 H new ATOM 0 HB VAL A 4 -6.567 -3.503 -3.035 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -8.802 -2.920 -3.908 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -8.898 -3.975 -2.478 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -9.234 -2.234 -2.324 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -6.917 -1.346 -4.185 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -7.243 -0.571 -2.617 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -5.632 -1.247 -2.958 1.00 0.00 H new ATOM 77 N TYR A 5 -4.543 -3.392 -0.756 1.00 0.00 N ATOM 78 CA TYR A 5 -3.142 -3.164 -0.445 1.00 0.00 C ATOM 79 C TYR A 5 -2.329 -2.925 -1.719 1.00 0.00 C ATOM 80 O TYR A 5 -2.681 -3.422 -2.787 1.00 0.00 O ATOM 81 CB TYR A 5 -2.646 -4.445 0.229 1.00 0.00 C ATOM 82 CG TYR A 5 -3.718 -5.176 1.040 1.00 0.00 C ATOM 83 CD1 TYR A 5 -4.575 -4.463 1.853 1.00 0.00 C ATOM 84 CD2 TYR A 5 -3.828 -6.549 0.958 1.00 0.00 C ATOM 85 CE1 TYR A 5 -5.584 -5.151 2.617 1.00 0.00 C ATOM 86 CE2 TYR A 5 -4.837 -7.238 1.721 1.00 0.00 C ATOM 87 CZ TYR A 5 -5.665 -6.505 2.512 1.00 0.00 C ATOM 88 OH TYR A 5 -6.618 -7.155 3.233 1.00 0.00 O ATOM 0 H TYR A 5 -4.770 -4.350 -1.024 1.00 0.00 H new ATOM 0 HA TYR A 5 -3.028 -2.286 0.190 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -2.260 -5.120 -0.535 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -1.813 -4.198 0.887 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -4.489 -3.388 1.917 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -3.157 -7.107 0.322 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -6.260 -4.605 3.258 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -4.934 -8.312 1.666 1.00 0.00 H new ATOM 0 HH TYR A 5 -6.560 -8.118 3.059 1.00 0.00 H new ATOM 98 N ALA A 6 -1.256 -2.163 -1.563 1.00 0.00 N ATOM 99 CA ALA A 6 -0.390 -1.852 -2.687 1.00 0.00 C ATOM 100 C ALA A 6 1.041 -1.650 -2.183 1.00 0.00 C ATOM 101 O ALA A 6 1.255 -1.389 -1.000 1.00 0.00 O ATOM 102 CB ALA A 6 -0.928 -0.622 -3.421 1.00 0.00 C ATOM 0 H ALA A 6 -0.967 -1.752 -0.675 1.00 0.00 H new ATOM 0 HA ALA A 6 -0.375 -2.677 -3.399 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -0.278 -0.389 -4.264 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -1.935 -0.827 -3.784 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.955 0.227 -2.738 1.00 0.00 H new ATOM 108 N TYR A 7 1.983 -1.778 -3.106 1.00 0.00 N ATOM 109 CA TYR A 7 3.387 -1.613 -2.769 1.00 0.00 C ATOM 110 C TYR A 7 3.946 -0.321 -3.369 1.00 0.00 C ATOM 111 O TYR A 7 3.655 0.012 -4.516 1.00 0.00 O ATOM 112 CB TYR A 7 4.113 -2.807 -3.394 1.00 0.00 C ATOM 113 CG TYR A 7 3.406 -4.147 -3.180 1.00 0.00 C ATOM 114 CD1 TYR A 7 3.119 -4.579 -1.901 1.00 0.00 C ATOM 115 CD2 TYR A 7 3.055 -4.923 -4.266 1.00 0.00 C ATOM 116 CE1 TYR A 7 2.453 -5.840 -1.700 1.00 0.00 C ATOM 117 CE2 TYR A 7 2.389 -6.184 -4.064 1.00 0.00 C ATOM 118 CZ TYR A 7 2.122 -6.580 -2.791 1.00 0.00 C ATOM 119 OH TYR A 7 1.493 -7.771 -2.601 1.00 0.00 O ATOM 0 H TYR A 7 1.802 -1.994 -4.086 1.00 0.00 H new ATOM 0 HA TYR A 7 3.519 -1.561 -1.688 1.00 0.00 H new ATOM 0 HB2 TYR A 7 4.223 -2.633 -4.464 1.00 0.00 H new ATOM 0 HB3 TYR A 7 5.118 -2.867 -2.976 1.00 0.00 H new ATOM 0 HD1 TYR A 7 3.394 -3.972 -1.051 1.00 0.00 H new ATOM 0 HD2 TYR A 7 3.280 -4.585 -5.267 1.00 0.00 H new ATOM 0 HE1 TYR A 7 2.222 -6.190 -0.705 1.00 0.00 H new ATOM 0 HE2 TYR A 7 2.108 -6.801 -4.905 1.00 0.00 H new ATOM 0 HH TYR A 7 1.317 -8.190 -3.469 1.00 0.00 H new ATOM 129 N VAL A 8 4.739 0.372 -2.564 1.00 0.00 N ATOM 130 CA VAL A 8 5.341 1.620 -3.001 1.00 0.00 C ATOM 131 C VAL A 8 6.858 1.539 -2.819 1.00 0.00 C ATOM 132 O VAL A 8 7.346 0.809 -1.958 1.00 0.00 O ATOM 133 CB VAL A 8 4.711 2.795 -2.251 1.00 0.00 C ATOM 134 CG1 VAL A 8 4.667 2.525 -0.745 1.00 0.00 C ATOM 135 CG2 VAL A 8 5.452 4.099 -2.553 1.00 0.00 C ATOM 0 H VAL A 8 4.978 0.093 -1.613 1.00 0.00 H new ATOM 0 HA VAL A 8 5.149 1.787 -4.061 1.00 0.00 H new ATOM 0 HB VAL A 8 3.685 2.904 -2.601 1.00 0.00 H new ATOM 0 HG11 VAL A 8 4.215 3.376 -0.236 1.00 0.00 H new ATOM 0 HG12 VAL A 8 4.075 1.630 -0.553 1.00 0.00 H new ATOM 0 HG13 VAL A 8 5.680 2.376 -0.372 1.00 0.00 H new ATOM 0 HG21 VAL A 8 4.984 4.918 -2.007 1.00 0.00 H new ATOM 0 HG22 VAL A 8 6.493 4.006 -2.244 1.00 0.00 H new ATOM 0 HG23 VAL A 8 5.408 4.303 -3.623 1.00 0.00 H new ATOM 145 N ARG A 9 7.562 2.300 -3.645 1.00 0.00 N ATOM 146 CA ARG A 9 9.014 2.324 -3.587 1.00 0.00 C ATOM 147 C ARG A 9 9.488 3.407 -2.615 1.00 0.00 C ATOM 148 O ARG A 9 9.406 4.596 -2.918 1.00 0.00 O ATOM 149 CB ARG A 9 9.616 2.588 -4.968 1.00 0.00 C ATOM 150 CG ARG A 9 10.973 3.285 -4.850 1.00 0.00 C ATOM 151 CD ARG A 9 11.808 3.077 -6.115 1.00 0.00 C ATOM 152 NE ARG A 9 11.057 3.546 -7.301 1.00 0.00 N ATOM 153 CZ ARG A 9 11.466 3.367 -8.575 1.00 0.00 C ATOM 154 NH1 ARG A 9 12.624 2.726 -8.839 1.00 0.00 N ATOM 155 NH2 ARG A 9 10.715 3.828 -9.558 1.00 0.00 N ATOM 0 H ARG A 9 7.154 2.904 -4.358 1.00 0.00 H new ATOM 0 HA ARG A 9 9.349 1.347 -3.239 1.00 0.00 H new ATOM 0 HB2 ARG A 9 9.732 1.646 -5.504 1.00 0.00 H new ATOM 0 HB3 ARG A 9 8.935 3.206 -5.553 1.00 0.00 H new ATOM 0 HG2 ARG A 9 10.825 4.351 -4.679 1.00 0.00 H new ATOM 0 HG3 ARG A 9 11.512 2.896 -3.986 1.00 0.00 H new ATOM 0 HD2 ARG A 9 12.749 3.620 -6.032 1.00 0.00 H new ATOM 0 HD3 ARG A 9 12.058 2.022 -6.226 1.00 0.00 H new ATOM 0 HE ARG A 9 10.175 4.035 -7.146 1.00 0.00 H new ATOM 0 HH11 ARG A 9 13.197 2.373 -8.073 1.00 0.00 H new ATOM 0 HH12 ARG A 9 12.926 2.595 -9.804 1.00 0.00 H new ATOM 0 HH21 ARG A 9 9.841 4.311 -9.349 1.00 0.00 H new ATOM 0 HH22 ARG A 9 11.009 3.702 -10.527 1.00 0.00 H new ATOM 169 N ILE A 10 9.973 2.957 -1.468 1.00 0.00 N ATOM 170 CA ILE A 10 10.460 3.872 -0.450 1.00 0.00 C ATOM 171 C ILE A 10 11.778 3.341 0.119 1.00 0.00 C ATOM 172 O ILE A 10 11.887 2.160 0.442 1.00 0.00 O ATOM 173 CB ILE A 10 9.385 4.115 0.611 1.00 0.00 C ATOM 174 CG1 ILE A 10 8.214 4.911 0.033 1.00 0.00 C ATOM 175 CG2 ILE A 10 9.980 4.788 1.850 1.00 0.00 C ATOM 176 CD1 ILE A 10 8.101 6.284 0.699 1.00 0.00 C ATOM 0 H ILE A 10 10.039 1.970 -1.221 1.00 0.00 H new ATOM 0 HA ILE A 10 10.671 4.849 -0.885 1.00 0.00 H new ATOM 0 HB ILE A 10 8.992 3.149 0.927 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.349 5.034 -1.042 1.00 0.00 H new ATOM 0 HG13 ILE A 10 7.287 4.356 0.176 1.00 0.00 H new ATOM 0 HG21 ILE A 10 9.195 4.950 2.589 1.00 0.00 H new ATOM 0 HG22 ILE A 10 10.753 4.148 2.276 1.00 0.00 H new ATOM 0 HG23 ILE A 10 10.417 5.746 1.569 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.260 6.829 0.269 1.00 0.00 H new ATOM 0 HD12 ILE A 10 7.942 6.157 1.770 1.00 0.00 H new ATOM 0 HD13 ILE A 10 9.020 6.846 0.533 1.00 0.00 H new ATOM 188 N ARG A 11 12.745 4.241 0.223 1.00 0.00 N ATOM 189 CA ARG A 11 14.051 3.878 0.748 1.00 0.00 C ATOM 190 C ARG A 11 14.717 2.841 -0.159 1.00 0.00 C ATOM 191 O ARG A 11 15.419 1.952 0.321 1.00 0.00 O ATOM 192 CB ARG A 11 13.937 3.310 2.164 1.00 0.00 C ATOM 193 CG ARG A 11 13.457 4.379 3.147 1.00 0.00 C ATOM 194 CD ARG A 11 14.610 5.289 3.575 1.00 0.00 C ATOM 195 NE ARG A 11 15.020 4.968 4.960 1.00 0.00 N ATOM 196 CZ ARG A 11 16.139 5.442 5.548 1.00 0.00 C ATOM 197 NH1 ARG A 11 16.971 6.264 4.873 1.00 0.00 N ATOM 198 NH2 ARG A 11 16.408 5.090 6.791 1.00 0.00 N ATOM 0 H ARG A 11 12.651 5.220 -0.047 1.00 0.00 H new ATOM 0 HA ARG A 11 14.659 4.782 0.780 1.00 0.00 H new ATOM 0 HB2 ARG A 11 13.243 2.470 2.168 1.00 0.00 H new ATOM 0 HB3 ARG A 11 14.905 2.925 2.484 1.00 0.00 H new ATOM 0 HG2 ARG A 11 12.670 4.976 2.685 1.00 0.00 H new ATOM 0 HG3 ARG A 11 13.021 3.901 4.025 1.00 0.00 H new ATOM 0 HD2 ARG A 11 15.455 5.162 2.898 1.00 0.00 H new ATOM 0 HD3 ARG A 11 14.304 6.333 3.510 1.00 0.00 H new ATOM 0 HE ARG A 11 14.419 4.350 5.505 1.00 0.00 H new ATOM 0 HH11 ARG A 11 16.756 6.531 3.912 1.00 0.00 H new ATOM 0 HH12 ARG A 11 17.815 6.618 5.324 1.00 0.00 H new ATOM 0 HH21 ARG A 11 15.774 4.468 7.293 1.00 0.00 H new ATOM 0 HH22 ARG A 11 17.250 5.440 7.249 1.00 0.00 H new ATOM 212 N GLY A 12 14.473 2.988 -1.453 1.00 0.00 N ATOM 213 CA GLY A 12 15.041 2.075 -2.430 1.00 0.00 C ATOM 214 C GLY A 12 14.527 0.651 -2.213 1.00 0.00 C ATOM 215 O GLY A 12 15.096 -0.305 -2.737 1.00 0.00 O ATOM 0 H GLY A 12 13.890 3.726 -1.847 1.00 0.00 H new ATOM 0 HA2 GLY A 12 14.786 2.408 -3.436 1.00 0.00 H new ATOM 0 HA3 GLY A 12 16.128 2.088 -2.356 1.00 0.00 H new ATOM 218 N VAL A 13 13.456 0.553 -1.438 1.00 0.00 N ATOM 219 CA VAL A 13 12.860 -0.739 -1.145 1.00 0.00 C ATOM 220 C VAL A 13 11.360 -0.681 -1.441 1.00 0.00 C ATOM 221 O VAL A 13 10.787 0.401 -1.559 1.00 0.00 O ATOM 222 CB VAL A 13 13.170 -1.143 0.298 1.00 0.00 C ATOM 223 CG1 VAL A 13 13.023 -2.654 0.487 1.00 0.00 C ATOM 224 CG2 VAL A 13 14.565 -0.671 0.712 1.00 0.00 C ATOM 0 H VAL A 13 12.986 1.348 -1.004 1.00 0.00 H new ATOM 0 HA VAL A 13 13.288 -1.512 -1.783 1.00 0.00 H new ATOM 0 HB VAL A 13 12.445 -0.652 0.947 1.00 0.00 H new ATOM 0 HG11 VAL A 13 13.249 -2.915 1.521 1.00 0.00 H new ATOM 0 HG12 VAL A 13 12.001 -2.952 0.252 1.00 0.00 H new ATOM 0 HG13 VAL A 13 13.714 -3.173 -0.177 1.00 0.00 H new ATOM 0 HG21 VAL A 13 14.760 -0.971 1.742 1.00 0.00 H new ATOM 0 HG22 VAL A 13 15.311 -1.120 0.056 1.00 0.00 H new ATOM 0 HG23 VAL A 13 14.620 0.415 0.634 1.00 0.00 H new ATOM 234 N LEU A 14 10.765 -1.860 -1.551 1.00 0.00 N ATOM 235 CA LEU A 14 9.343 -1.958 -1.831 1.00 0.00 C ATOM 236 C LEU A 14 8.593 -2.273 -0.535 1.00 0.00 C ATOM 237 O LEU A 14 8.775 -3.342 0.048 1.00 0.00 O ATOM 238 CB LEU A 14 9.085 -2.968 -2.951 1.00 0.00 C ATOM 239 CG LEU A 14 7.839 -2.721 -3.803 1.00 0.00 C ATOM 240 CD1 LEU A 14 7.106 -1.457 -3.349 1.00 0.00 C ATOM 241 CD2 LEU A 14 8.192 -2.675 -5.291 1.00 0.00 C ATOM 0 H LEU A 14 11.243 -2.756 -1.451 1.00 0.00 H new ATOM 0 HA LEU A 14 8.961 -1.005 -2.198 1.00 0.00 H new ATOM 0 HB2 LEU A 14 9.954 -2.981 -3.609 1.00 0.00 H new ATOM 0 HB3 LEU A 14 9.007 -3.960 -2.507 1.00 0.00 H new ATOM 0 HG LEU A 14 7.156 -3.559 -3.660 1.00 0.00 H new ATOM 0 HD11 LEU A 14 6.224 -1.305 -3.971 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.801 -1.567 -2.308 1.00 0.00 H new ATOM 0 HD13 LEU A 14 7.770 -0.598 -3.444 1.00 0.00 H new ATOM 0 HD21 LEU A 14 7.288 -2.498 -5.874 1.00 0.00 H new ATOM 0 HD22 LEU A 14 8.904 -1.869 -5.471 1.00 0.00 H new ATOM 0 HD23 LEU A 14 8.636 -3.625 -5.589 1.00 0.00 H new ATOM 253 N VAL A 15 7.767 -1.324 -0.121 1.00 0.00 N ATOM 254 CA VAL A 15 6.989 -1.487 1.095 1.00 0.00 C ATOM 255 C VAL A 15 5.509 -1.631 0.734 1.00 0.00 C ATOM 256 O VAL A 15 5.029 -0.990 -0.200 1.00 0.00 O ATOM 257 CB VAL A 15 7.260 -0.323 2.050 1.00 0.00 C ATOM 258 CG1 VAL A 15 7.110 -0.762 3.508 1.00 0.00 C ATOM 259 CG2 VAL A 15 8.644 0.281 1.799 1.00 0.00 C ATOM 0 H VAL A 15 7.619 -0.439 -0.606 1.00 0.00 H new ATOM 0 HA VAL A 15 7.286 -2.396 1.618 1.00 0.00 H new ATOM 0 HB VAL A 15 6.516 0.450 1.855 1.00 0.00 H new ATOM 0 HG11 VAL A 15 7.308 0.085 4.165 1.00 0.00 H new ATOM 0 HG12 VAL A 15 6.095 -1.123 3.677 1.00 0.00 H new ATOM 0 HG13 VAL A 15 7.820 -1.561 3.722 1.00 0.00 H new ATOM 0 HG21 VAL A 15 8.812 1.106 2.491 1.00 0.00 H new ATOM 0 HG22 VAL A 15 9.407 -0.482 1.952 1.00 0.00 H new ATOM 0 HG23 VAL A 15 8.700 0.649 0.775 1.00 0.00 H new ATOM 269 N ARG A 16 4.827 -2.477 1.492 1.00 0.00 N ATOM 270 CA ARG A 16 3.412 -2.713 1.264 1.00 0.00 C ATOM 271 C ARG A 16 2.571 -1.849 2.205 1.00 0.00 C ATOM 272 O ARG A 16 2.968 -1.594 3.341 1.00 0.00 O ATOM 273 CB ARG A 16 3.058 -4.186 1.481 1.00 0.00 C ATOM 274 CG ARG A 16 4.249 -5.090 1.158 1.00 0.00 C ATOM 275 CD ARG A 16 3.815 -6.554 1.061 1.00 0.00 C ATOM 276 NE ARG A 16 4.623 -7.383 1.983 1.00 0.00 N ATOM 277 CZ ARG A 16 5.803 -7.950 1.655 1.00 0.00 C ATOM 278 NH1 ARG A 16 6.324 -7.782 0.420 1.00 0.00 N ATOM 279 NH2 ARG A 16 6.440 -8.672 2.558 1.00 0.00 N ATOM 0 H ARG A 16 5.229 -3.008 2.265 1.00 0.00 H new ATOM 0 HA ARG A 16 3.194 -2.447 0.230 1.00 0.00 H new ATOM 0 HB2 ARG A 16 2.749 -4.341 2.515 1.00 0.00 H new ATOM 0 HB3 ARG A 16 2.210 -4.456 0.851 1.00 0.00 H new ATOM 0 HG2 ARG A 16 4.702 -4.778 0.217 1.00 0.00 H new ATOM 0 HG3 ARG A 16 5.011 -4.983 1.930 1.00 0.00 H new ATOM 0 HD2 ARG A 16 2.757 -6.646 1.308 1.00 0.00 H new ATOM 0 HD3 ARG A 16 3.935 -6.911 0.038 1.00 0.00 H new ATOM 0 HE ARG A 16 4.265 -7.535 2.926 1.00 0.00 H new ATOM 0 HH11 ARG A 16 5.825 -7.223 -0.272 1.00 0.00 H new ATOM 0 HH12 ARG A 16 7.216 -8.214 0.180 1.00 0.00 H new ATOM 0 HH21 ARG A 16 6.039 -8.795 3.488 1.00 0.00 H new ATOM 0 HH22 ARG A 16 7.333 -9.107 2.326 1.00 0.00 H new ATOM 293 N TYR A 17 1.424 -1.422 1.698 1.00 0.00 N ATOM 294 CA TYR A 17 0.523 -0.592 2.479 1.00 0.00 C ATOM 295 C TYR A 17 -0.937 -0.884 2.126 1.00 0.00 C ATOM 296 O TYR A 17 -1.225 -1.423 1.058 1.00 0.00 O ATOM 297 CB TYR A 17 0.847 0.855 2.100 1.00 0.00 C ATOM 298 CG TYR A 17 0.660 1.166 0.614 1.00 0.00 C ATOM 299 CD1 TYR A 17 -0.562 1.611 0.151 1.00 0.00 C ATOM 300 CD2 TYR A 17 1.712 1.000 -0.264 1.00 0.00 C ATOM 301 CE1 TYR A 17 -0.738 1.904 -1.248 1.00 0.00 C ATOM 302 CE2 TYR A 17 1.535 1.293 -1.663 1.00 0.00 C ATOM 303 CZ TYR A 17 0.319 1.731 -2.086 1.00 0.00 C ATOM 304 OH TYR A 17 0.152 2.007 -3.407 1.00 0.00 O ATOM 0 H TYR A 17 1.098 -1.635 0.755 1.00 0.00 H new ATOM 0 HA TYR A 17 0.651 -0.784 3.544 1.00 0.00 H new ATOM 0 HB2 TYR A 17 0.213 1.523 2.683 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.878 1.070 2.379 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -1.386 1.739 0.838 1.00 0.00 H new ATOM 0 HD2 TYR A 17 2.668 0.650 0.098 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -1.688 2.253 -1.623 1.00 0.00 H new ATOM 0 HE2 TYR A 17 2.350 1.168 -2.361 1.00 0.00 H new ATOM 0 HH TYR A 17 0.991 1.839 -3.885 1.00 0.00 H new ATOM 314 N ARG A 18 -1.819 -0.515 3.042 1.00 0.00 N ATOM 315 CA ARG A 18 -3.242 -0.730 2.841 1.00 0.00 C ATOM 316 C ARG A 18 -3.962 0.608 2.660 1.00 0.00 C ATOM 317 O ARG A 18 -3.725 1.550 3.415 1.00 0.00 O ATOM 318 CB ARG A 18 -3.859 -1.477 4.026 1.00 0.00 C ATOM 319 CG ARG A 18 -3.090 -2.766 4.322 1.00 0.00 C ATOM 320 CD ARG A 18 -3.096 -3.076 5.820 1.00 0.00 C ATOM 321 NE ARG A 18 -4.488 -3.208 6.304 1.00 0.00 N ATOM 322 CZ ARG A 18 -5.186 -4.364 6.296 1.00 0.00 C ATOM 323 NH1 ARG A 18 -4.625 -5.499 5.827 1.00 0.00 N ATOM 324 NH2 ARG A 18 -6.424 -4.367 6.753 1.00 0.00 N ATOM 0 H ARG A 18 -1.576 -0.068 3.926 1.00 0.00 H new ATOM 0 HA ARG A 18 -3.362 -1.335 1.942 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -3.854 -0.836 4.907 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -4.901 -1.713 3.809 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -3.538 -3.595 3.774 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -2.063 -2.670 3.971 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -2.547 -3.998 6.011 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -2.586 -2.282 6.366 1.00 0.00 H new ATOM 0 HE ARG A 18 -4.949 -2.374 6.666 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -3.668 -5.487 5.475 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -5.159 -6.368 5.824 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -6.840 -3.505 7.105 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -6.965 -5.232 6.754 1.00 0.00 H new ATOM 338 N ARG A 19 -4.825 0.648 1.656 1.00 0.00 N ATOM 339 CA ARG A 19 -5.580 1.856 1.366 1.00 0.00 C ATOM 340 C ARG A 19 -7.080 1.558 1.377 1.00 0.00 C ATOM 341 O ARG A 19 -7.489 0.405 1.254 1.00 0.00 O ATOM 342 CB ARG A 19 -5.191 2.435 0.005 1.00 0.00 C ATOM 343 CG ARG A 19 -3.825 3.121 0.070 1.00 0.00 C ATOM 344 CD ARG A 19 -3.751 4.290 -0.914 1.00 0.00 C ATOM 345 NE ARG A 19 -4.675 5.367 -0.492 1.00 0.00 N ATOM 346 CZ ARG A 19 -4.516 6.669 -0.811 1.00 0.00 C ATOM 347 NH1 ARG A 19 -3.465 7.067 -1.559 1.00 0.00 N ATOM 348 NH2 ARG A 19 -5.403 7.546 -0.380 1.00 0.00 N ATOM 0 H ARG A 19 -5.019 -0.136 1.033 1.00 0.00 H new ATOM 0 HA ARG A 19 -5.346 2.588 2.139 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -5.167 1.639 -0.739 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -5.946 3.151 -0.319 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -3.643 3.481 1.082 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -3.040 2.399 -0.158 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -2.731 4.672 -0.961 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -4.010 3.949 -1.916 1.00 0.00 H new ATOM 0 HE ARG A 19 -5.482 5.109 0.075 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -2.784 6.382 -1.887 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -3.352 8.053 -1.796 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -6.194 7.236 0.185 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -5.298 8.534 -0.612 1.00 0.00 H new ATOM 362 N CYS A 20 -7.861 2.619 1.525 1.00 0.00 N ATOM 363 CA CYS A 20 -9.307 2.486 1.553 1.00 0.00 C ATOM 364 C CYS A 20 -9.904 3.525 0.602 1.00 0.00 C ATOM 365 O CYS A 20 -9.274 4.541 0.312 1.00 0.00 O ATOM 366 CB CYS A 20 -9.861 2.627 2.973 1.00 0.00 C ATOM 367 SG CYS A 20 -9.549 1.192 4.065 1.00 0.00 S ATOM 0 H CYS A 20 -7.519 3.574 1.627 1.00 0.00 H new ATOM 0 HA CYS A 20 -9.589 1.487 1.221 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -9.426 3.515 3.431 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -10.937 2.793 2.913 1.00 0.00 H new ATOM 372 N TRP A 21 -11.112 3.235 0.142 1.00 0.00 N ATOM 373 CA TRP A 21 -11.801 4.131 -0.771 1.00 0.00 C ATOM 374 C TRP A 21 -12.162 5.403 -0.001 1.00 0.00 C ATOM 375 O TRP A 21 -11.895 5.517 1.193 1.00 0.00 O ATOM 376 CB TRP A 21 -13.016 3.447 -1.399 1.00 0.00 C ATOM 377 CG TRP A 21 -14.338 3.754 -0.691 1.00 0.00 C ATOM 378 CD1 TRP A 21 -15.531 4.005 -1.245 1.00 0.00 C ATOM 379 CD2 TRP A 21 -14.552 3.831 0.734 1.00 0.00 C ATOM 380 NE1 TRP A 21 -16.496 4.239 -0.286 1.00 0.00 N ATOM 381 CE2 TRP A 21 -15.881 4.129 0.956 1.00 0.00 C ATOM 382 CE3 TRP A 21 -13.653 3.655 1.800 1.00 0.00 C ATOM 383 CZ2 TRP A 21 -16.430 4.278 2.235 1.00 0.00 C ATOM 384 CZ3 TRP A 21 -14.217 3.807 3.073 1.00 0.00 C ATOM 385 CH2 TRP A 21 -15.553 4.107 3.313 1.00 0.00 C ATOM 386 OXT TRP A 21 -12.726 6.334 -0.569 1.00 0.00 O ATOM 0 H TRP A 21 -11.632 2.392 0.385 1.00 0.00 H new ATOM 0 HA TRP A 21 -11.156 4.401 -1.607 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -13.094 3.754 -2.442 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -12.855 2.369 -1.395 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -15.715 4.022 -2.309 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -17.479 4.453 -0.457 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -12.609 3.421 1.649 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -17.474 4.512 2.382 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -13.569 3.682 3.928 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -15.913 4.208 4.326 1.00 0.00 H new TER 397 TRP A 21