USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=4 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+ -109:sc= 0.22! (180deg=-2.12!) 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=-0.00236 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -16.350 1.930 -0.506 1.00 0.00 N ATOM 2 CA ARG A 1 -16.147 1.523 0.874 1.00 0.00 C ATOM 3 C ARG A 1 -15.397 0.191 0.930 1.00 0.00 C ATOM 4 O ARG A 1 -15.917 -0.797 1.447 1.00 0.00 O ATOM 5 CB ARG A 1 -17.482 1.380 1.609 1.00 0.00 C ATOM 6 CG ARG A 1 -18.346 0.292 0.968 1.00 0.00 C ATOM 7 CD ARG A 1 -19.678 0.864 0.481 1.00 0.00 C ATOM 8 NE ARG A 1 -19.535 1.372 -0.902 1.00 0.00 N ATOM 9 CZ ARG A 1 -19.392 0.581 -1.987 1.00 0.00 C ATOM 10 NH1 ARG A 1 -19.372 -0.762 -1.858 1.00 0.00 N ATOM 11 NH2 ARG A 1 -19.273 1.142 -3.176 1.00 0.00 N ATOM 0 H1 ARG A 1 -15.741 2.746 -0.720 1.00 0.00 H new ATOM 0 H2 ARG A 1 -16.108 1.142 -1.140 1.00 0.00 H new ATOM 0 H3 ARG A 1 -17.346 2.195 -0.647 1.00 0.00 H new ATOM 0 HA ARG A 1 -15.557 2.297 1.364 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -17.301 1.136 2.656 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -18.015 2.331 1.591 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -17.811 -0.156 0.131 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -18.530 -0.503 1.690 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -20.449 0.094 0.517 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -20.001 1.669 1.141 1.00 0.00 H new ATOM 0 HE ARG A 1 -19.545 2.382 -1.044 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -19.465 -1.187 -0.936 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -19.264 -1.352 -2.683 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -19.290 2.158 -3.265 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -19.164 0.559 -4.006 1.00 0.00 H new ATOM 27 N TRP A 2 -14.186 0.207 0.392 1.00 0.00 N ATOM 28 CA TRP A 2 -13.359 -0.987 0.374 1.00 0.00 C ATOM 29 C TRP A 2 -11.894 -0.548 0.422 1.00 0.00 C ATOM 30 O TRP A 2 -11.572 0.589 0.084 1.00 0.00 O ATOM 31 CB TRP A 2 -13.682 -1.859 -0.841 1.00 0.00 C ATOM 32 CG TRP A 2 -12.841 -1.539 -2.078 1.00 0.00 C ATOM 33 CD1 TRP A 2 -11.884 -2.289 -2.642 1.00 0.00 C ATOM 34 CD2 TRP A 2 -12.921 -0.347 -2.888 1.00 0.00 C ATOM 35 NE1 TRP A 2 -11.343 -1.670 -3.750 1.00 0.00 N ATOM 36 CE2 TRP A 2 -11.994 -0.452 -3.905 1.00 0.00 C ATOM 37 CE3 TRP A 2 -13.750 0.782 -2.765 1.00 0.00 C ATOM 38 CZ2 TRP A 2 -11.808 0.539 -4.876 1.00 0.00 C ATOM 39 CZ3 TRP A 2 -13.551 1.763 -3.744 1.00 0.00 C ATOM 40 CH2 TRP A 2 -12.622 1.673 -4.774 1.00 0.00 C ATOM 0 H TRP A 2 -13.758 1.029 -0.035 1.00 0.00 H new ATOM 0 HA TRP A 2 -13.564 -1.612 1.243 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -13.533 -2.905 -0.574 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -14.736 -1.740 -1.091 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -11.575 -3.257 -2.275 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -10.602 -2.039 -4.346 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -14.482 0.884 -1.978 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -11.075 0.434 -5.662 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -14.162 2.652 -3.695 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -12.529 2.474 -5.492 1.00 0.00 H new ATOM 51 N CYS A 3 -11.046 -1.474 0.846 1.00 0.00 N ATOM 52 CA CYS A 3 -9.623 -1.197 0.943 1.00 0.00 C ATOM 53 C CYS A 3 -8.868 -2.298 0.197 1.00 0.00 C ATOM 54 O CYS A 3 -9.336 -3.433 0.117 1.00 0.00 O ATOM 55 CB CYS A 3 -9.168 -1.079 2.399 1.00 0.00 C ATOM 56 SG CYS A 3 -10.294 -0.122 3.480 1.00 0.00 S ATOM 0 H CYS A 3 -11.317 -2.417 1.126 1.00 0.00 H new ATOM 0 HA CYS A 3 -9.405 -0.233 0.484 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -9.055 -2.081 2.812 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -8.183 -0.613 2.421 1.00 0.00 H new ATOM 61 N VAL A 4 -7.711 -1.925 -0.330 1.00 0.00 N ATOM 62 CA VAL A 4 -6.886 -2.867 -1.067 1.00 0.00 C ATOM 63 C VAL A 4 -5.416 -2.643 -0.705 1.00 0.00 C ATOM 64 O VAL A 4 -5.021 -1.531 -0.358 1.00 0.00 O ATOM 65 CB VAL A 4 -7.158 -2.739 -2.567 1.00 0.00 C ATOM 66 CG1 VAL A 4 -8.655 -2.851 -2.864 1.00 0.00 C ATOM 67 CG2 VAL A 4 -6.586 -1.432 -3.119 1.00 0.00 C ATOM 0 H VAL A 4 -7.325 -0.983 -0.261 1.00 0.00 H new ATOM 0 HA VAL A 4 -7.137 -3.891 -0.791 1.00 0.00 H new ATOM 0 HB VAL A 4 -6.654 -3.564 -3.070 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -8.821 -2.757 -3.937 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -9.022 -3.819 -2.524 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -9.190 -2.057 -2.343 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -6.793 -1.367 -4.187 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -7.048 -0.588 -2.607 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -5.508 -1.409 -2.957 1.00 0.00 H new ATOM 77 N TYR A 5 -4.646 -3.717 -0.799 1.00 0.00 N ATOM 78 CA TYR A 5 -3.229 -3.652 -0.486 1.00 0.00 C ATOM 79 C TYR A 5 -2.393 -3.496 -1.758 1.00 0.00 C ATOM 80 O TYR A 5 -2.686 -4.119 -2.778 1.00 0.00 O ATOM 81 CB TYR A 5 -2.882 -4.986 0.178 1.00 0.00 C ATOM 82 CG TYR A 5 -4.033 -5.602 0.975 1.00 0.00 C ATOM 83 CD1 TYR A 5 -4.931 -4.786 1.633 1.00 0.00 C ATOM 84 CD2 TYR A 5 -4.173 -6.974 1.037 1.00 0.00 C ATOM 85 CE1 TYR A 5 -6.014 -5.366 2.384 1.00 0.00 C ATOM 86 CE2 TYR A 5 -5.256 -7.554 1.788 1.00 0.00 C ATOM 87 CZ TYR A 5 -6.123 -6.721 2.424 1.00 0.00 C ATOM 88 OH TYR A 5 -7.146 -7.269 3.133 1.00 0.00 O ATOM 0 H TYR A 5 -4.977 -4.638 -1.088 1.00 0.00 H new ATOM 0 HA TYR A 5 -3.017 -2.798 0.157 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -2.567 -5.692 -0.591 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.031 -4.839 0.843 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -4.821 -3.713 1.585 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -3.470 -7.612 0.522 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -6.724 -4.739 2.904 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -5.377 -8.626 1.845 1.00 0.00 H new ATOM 0 HH TYR A 5 -7.100 -8.246 3.072 1.00 0.00 H new ATOM 98 N ALA A 6 -1.369 -2.661 -1.656 1.00 0.00 N ATOM 99 CA ALA A 6 -0.488 -2.416 -2.786 1.00 0.00 C ATOM 100 C ALA A 6 0.913 -2.082 -2.271 1.00 0.00 C ATOM 101 O ALA A 6 1.076 -1.679 -1.121 1.00 0.00 O ATOM 102 CB ALA A 6 -1.072 -1.300 -3.655 1.00 0.00 C ATOM 0 H ALA A 6 -1.130 -2.146 -0.809 1.00 0.00 H new ATOM 0 HA ALA A 6 -0.406 -3.306 -3.410 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -0.412 -1.116 -4.503 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -2.055 -1.599 -4.019 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -1.166 -0.389 -3.063 1.00 0.00 H new ATOM 108 N TYR A 7 1.889 -2.261 -3.149 1.00 0.00 N ATOM 109 CA TYR A 7 3.272 -1.983 -2.798 1.00 0.00 C ATOM 110 C TYR A 7 3.738 -0.662 -3.411 1.00 0.00 C ATOM 111 O TYR A 7 3.271 -0.270 -4.480 1.00 0.00 O ATOM 112 CB TYR A 7 4.096 -3.127 -3.392 1.00 0.00 C ATOM 113 CG TYR A 7 3.449 -4.505 -3.238 1.00 0.00 C ATOM 114 CD1 TYR A 7 3.142 -4.987 -1.982 1.00 0.00 C ATOM 115 CD2 TYR A 7 3.173 -5.266 -4.355 1.00 0.00 C ATOM 116 CE1 TYR A 7 2.533 -6.284 -1.837 1.00 0.00 C ATOM 117 CE2 TYR A 7 2.565 -6.564 -4.211 1.00 0.00 C ATOM 118 CZ TYR A 7 2.275 -7.008 -2.958 1.00 0.00 C ATOM 119 OH TYR A 7 1.700 -8.233 -2.822 1.00 0.00 O ATOM 0 H TYR A 7 1.750 -2.595 -4.103 1.00 0.00 H new ATOM 0 HA TYR A 7 3.385 -1.904 -1.717 1.00 0.00 H new ATOM 0 HB2 TYR A 7 4.261 -2.931 -4.451 1.00 0.00 H new ATOM 0 HB3 TYR A 7 5.076 -3.142 -2.915 1.00 0.00 H new ATOM 0 HD1 TYR A 7 3.358 -4.391 -1.107 1.00 0.00 H new ATOM 0 HD2 TYR A 7 3.413 -4.888 -5.338 1.00 0.00 H new ATOM 0 HE1 TYR A 7 2.287 -6.672 -0.860 1.00 0.00 H new ATOM 0 HE2 TYR A 7 2.345 -7.170 -5.077 1.00 0.00 H new ATOM 0 HH TYR A 7 1.573 -8.635 -3.707 1.00 0.00 H new ATOM 129 N VAL A 8 4.654 -0.011 -2.709 1.00 0.00 N ATOM 130 CA VAL A 8 5.190 1.258 -3.172 1.00 0.00 C ATOM 131 C VAL A 8 6.695 1.301 -2.902 1.00 0.00 C ATOM 132 O VAL A 8 7.204 0.539 -2.082 1.00 0.00 O ATOM 133 CB VAL A 8 4.432 2.415 -2.517 1.00 0.00 C ATOM 134 CG1 VAL A 8 4.351 2.229 -1.001 1.00 0.00 C ATOM 135 CG2 VAL A 8 5.071 3.759 -2.871 1.00 0.00 C ATOM 0 H VAL A 8 5.039 -0.339 -1.823 1.00 0.00 H new ATOM 0 HA VAL A 8 5.050 1.362 -4.248 1.00 0.00 H new ATOM 0 HB VAL A 8 3.415 2.414 -2.909 1.00 0.00 H new ATOM 0 HG11 VAL A 8 3.808 3.065 -0.560 1.00 0.00 H new ATOM 0 HG12 VAL A 8 3.830 1.298 -0.776 1.00 0.00 H new ATOM 0 HG13 VAL A 8 5.358 2.191 -0.585 1.00 0.00 H new ATOM 0 HG21 VAL A 8 4.513 4.564 -2.393 1.00 0.00 H new ATOM 0 HG22 VAL A 8 6.103 3.775 -2.521 1.00 0.00 H new ATOM 0 HG23 VAL A 8 5.053 3.897 -3.952 1.00 0.00 H new ATOM 145 N ARG A 9 7.365 2.200 -3.608 1.00 0.00 N ATOM 146 CA ARG A 9 8.802 2.352 -3.455 1.00 0.00 C ATOM 147 C ARG A 9 9.114 3.414 -2.398 1.00 0.00 C ATOM 148 O ARG A 9 8.944 4.607 -2.644 1.00 0.00 O ATOM 149 CB ARG A 9 9.458 2.751 -4.778 1.00 0.00 C ATOM 150 CG ARG A 9 10.738 3.553 -4.536 1.00 0.00 C ATOM 151 CD ARG A 9 11.616 3.576 -5.789 1.00 0.00 C ATOM 152 NE ARG A 9 11.467 4.872 -6.488 1.00 0.00 N ATOM 153 CZ ARG A 9 12.004 6.032 -6.055 1.00 0.00 C ATOM 154 NH1 ARG A 9 12.731 6.068 -4.918 1.00 0.00 N ATOM 155 NH2 ARG A 9 11.807 7.131 -6.759 1.00 0.00 N ATOM 0 H ARG A 9 6.939 2.831 -4.287 1.00 0.00 H new ATOM 0 HA ARG A 9 9.205 1.390 -3.139 1.00 0.00 H new ATOM 0 HB2 ARG A 9 9.689 1.857 -5.358 1.00 0.00 H new ATOM 0 HB3 ARG A 9 8.760 3.343 -5.370 1.00 0.00 H new ATOM 0 HG2 ARG A 9 10.483 4.573 -4.247 1.00 0.00 H new ATOM 0 HG3 ARG A 9 11.294 3.116 -3.706 1.00 0.00 H new ATOM 0 HD2 ARG A 9 12.659 3.419 -5.515 1.00 0.00 H new ATOM 0 HD3 ARG A 9 11.335 2.760 -6.455 1.00 0.00 H new ATOM 0 HE ARG A 9 10.924 4.890 -7.351 1.00 0.00 H new ATOM 0 HH11 ARG A 9 12.878 5.214 -4.379 1.00 0.00 H new ATOM 0 HH12 ARG A 9 13.133 6.949 -4.598 1.00 0.00 H new ATOM 0 HH21 ARG A 9 11.256 7.095 -7.616 1.00 0.00 H new ATOM 0 HH22 ARG A 9 12.206 8.016 -6.446 1.00 0.00 H new ATOM 169 N ILE A 10 9.565 2.941 -1.246 1.00 0.00 N ATOM 170 CA ILE A 10 9.903 3.835 -0.151 1.00 0.00 C ATOM 171 C ILE A 10 11.301 3.495 0.367 1.00 0.00 C ATOM 172 O ILE A 10 11.593 2.337 0.663 1.00 0.00 O ATOM 173 CB ILE A 10 8.819 3.793 0.928 1.00 0.00 C ATOM 174 CG1 ILE A 10 7.604 4.628 0.519 1.00 0.00 C ATOM 175 CG2 ILE A 10 9.380 4.224 2.285 1.00 0.00 C ATOM 176 CD1 ILE A 10 7.481 5.880 1.390 1.00 0.00 C ATOM 0 H ILE A 10 9.704 1.950 -1.047 1.00 0.00 H new ATOM 0 HA ILE A 10 9.935 4.868 -0.498 1.00 0.00 H new ATOM 0 HB ILE A 10 8.480 2.762 1.031 1.00 0.00 H new ATOM 0 HG12 ILE A 10 7.692 4.917 -0.528 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.699 4.028 0.609 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.589 4.185 3.034 1.00 0.00 H new ATOM 0 HG22 ILE A 10 10.188 3.552 2.575 1.00 0.00 H new ATOM 0 HG23 ILE A 10 9.763 5.242 2.214 1.00 0.00 H new ATOM 0 HD11 ILE A 10 6.609 6.456 1.078 1.00 0.00 H new ATOM 0 HD12 ILE A 10 7.368 5.587 2.434 1.00 0.00 H new ATOM 0 HD13 ILE A 10 8.377 6.490 1.279 1.00 0.00 H new ATOM 188 N ARG A 11 12.129 4.525 0.462 1.00 0.00 N ATOM 189 CA ARG A 11 13.490 4.349 0.940 1.00 0.00 C ATOM 190 C ARG A 11 14.268 3.426 -0.001 1.00 0.00 C ATOM 191 O ARG A 11 15.096 2.634 0.446 1.00 0.00 O ATOM 192 CB ARG A 11 13.507 3.759 2.351 1.00 0.00 C ATOM 193 CG ARG A 11 13.377 4.858 3.407 1.00 0.00 C ATOM 194 CD ARG A 11 13.729 4.327 4.798 1.00 0.00 C ATOM 195 NE ARG A 11 13.695 5.430 5.784 1.00 0.00 N ATOM 196 CZ ARG A 11 12.569 5.880 6.378 1.00 0.00 C ATOM 197 NH1 ARG A 11 11.373 5.325 6.089 1.00 0.00 N ATOM 198 NH2 ARG A 11 12.656 6.872 7.245 1.00 0.00 N ATOM 0 H ARG A 11 11.884 5.484 0.216 1.00 0.00 H new ATOM 0 HA ARG A 11 13.962 5.331 0.964 1.00 0.00 H new ATOM 0 HB2 ARG A 11 12.690 3.046 2.461 1.00 0.00 H new ATOM 0 HB3 ARG A 11 14.434 3.208 2.507 1.00 0.00 H new ATOM 0 HG2 ARG A 11 14.035 5.690 3.154 1.00 0.00 H new ATOM 0 HG3 ARG A 11 12.359 5.246 3.409 1.00 0.00 H new ATOM 0 HD2 ARG A 11 13.025 3.547 5.088 1.00 0.00 H new ATOM 0 HD3 ARG A 11 14.719 3.872 4.783 1.00 0.00 H new ATOM 0 HE ARG A 11 14.577 5.878 6.030 1.00 0.00 H new ATOM 0 HH11 ARG A 11 11.315 4.560 5.417 1.00 0.00 H new ATOM 0 HH12 ARG A 11 10.527 5.671 6.542 1.00 0.00 H new ATOM 0 HH21 ARG A 11 13.564 7.286 7.457 1.00 0.00 H new ATOM 0 HH22 ARG A 11 11.815 7.224 7.703 1.00 0.00 H new ATOM 212 N GLY A 12 13.974 3.560 -1.286 1.00 0.00 N ATOM 213 CA GLY A 12 14.635 2.748 -2.293 1.00 0.00 C ATOM 214 C GLY A 12 14.312 1.265 -2.101 1.00 0.00 C ATOM 215 O GLY A 12 14.996 0.400 -2.647 1.00 0.00 O ATOM 0 H GLY A 12 13.287 4.219 -1.653 1.00 0.00 H new ATOM 0 HA2 GLY A 12 14.320 3.067 -3.287 1.00 0.00 H new ATOM 0 HA3 GLY A 12 15.713 2.899 -2.237 1.00 0.00 H new ATOM 218 N VAL A 13 13.268 1.015 -1.324 1.00 0.00 N ATOM 219 CA VAL A 13 12.845 -0.348 -1.053 1.00 0.00 C ATOM 220 C VAL A 13 11.359 -0.493 -1.387 1.00 0.00 C ATOM 221 O VAL A 13 10.642 0.502 -1.485 1.00 0.00 O ATOM 222 CB VAL A 13 13.171 -0.719 0.395 1.00 0.00 C ATOM 223 CG1 VAL A 13 13.245 -2.238 0.569 1.00 0.00 C ATOM 224 CG2 VAL A 13 14.469 -0.051 0.853 1.00 0.00 C ATOM 0 H VAL A 13 12.702 1.734 -0.873 1.00 0.00 H new ATOM 0 HA VAL A 13 13.390 -1.049 -1.685 1.00 0.00 H new ATOM 0 HB VAL A 13 12.363 -0.349 1.026 1.00 0.00 H new ATOM 0 HG11 VAL A 13 13.478 -2.474 1.607 1.00 0.00 H new ATOM 0 HG12 VAL A 13 12.286 -2.682 0.302 1.00 0.00 H new ATOM 0 HG13 VAL A 13 14.024 -2.641 -0.078 1.00 0.00 H new ATOM 0 HG21 VAL A 13 14.678 -0.331 1.886 1.00 0.00 H new ATOM 0 HG22 VAL A 13 15.291 -0.377 0.215 1.00 0.00 H new ATOM 0 HG23 VAL A 13 14.365 1.032 0.785 1.00 0.00 H new ATOM 234 N LEU A 14 10.941 -1.739 -1.551 1.00 0.00 N ATOM 235 CA LEU A 14 9.553 -2.026 -1.872 1.00 0.00 C ATOM 236 C LEU A 14 8.817 -2.450 -0.599 1.00 0.00 C ATOM 237 O LEU A 14 9.106 -3.503 -0.032 1.00 0.00 O ATOM 238 CB LEU A 14 9.466 -3.052 -3.004 1.00 0.00 C ATOM 239 CG LEU A 14 8.203 -2.995 -3.866 1.00 0.00 C ATOM 240 CD1 LEU A 14 7.276 -1.868 -3.406 1.00 0.00 C ATOM 241 CD2 LEU A 14 8.557 -2.877 -5.349 1.00 0.00 C ATOM 0 H LEU A 14 11.539 -2.561 -1.468 1.00 0.00 H new ATOM 0 HA LEU A 14 9.055 -1.131 -2.245 1.00 0.00 H new ATOM 0 HB2 LEU A 14 10.331 -2.921 -3.654 1.00 0.00 H new ATOM 0 HB3 LEU A 14 9.541 -4.049 -2.570 1.00 0.00 H new ATOM 0 HG LEU A 14 7.659 -3.931 -3.738 1.00 0.00 H new ATOM 0 HD11 LEU A 14 6.386 -1.849 -4.035 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.984 -2.037 -2.369 1.00 0.00 H new ATOM 0 HD13 LEU A 14 7.796 -0.914 -3.485 1.00 0.00 H new ATOM 0 HD21 LEU A 14 7.642 -2.838 -5.940 1.00 0.00 H new ATOM 0 HD22 LEU A 14 9.134 -1.967 -5.514 1.00 0.00 H new ATOM 0 HD23 LEU A 14 9.148 -3.741 -5.652 1.00 0.00 H new ATOM 253 N VAL A 15 7.880 -1.609 -0.188 1.00 0.00 N ATOM 254 CA VAL A 15 7.101 -1.884 1.007 1.00 0.00 C ATOM 255 C VAL A 15 5.622 -2.000 0.631 1.00 0.00 C ATOM 256 O VAL A 15 5.160 -1.339 -0.298 1.00 0.00 O ATOM 257 CB VAL A 15 7.366 -0.809 2.063 1.00 0.00 C ATOM 258 CG1 VAL A 15 7.126 -1.354 3.473 1.00 0.00 C ATOM 259 CG2 VAL A 15 8.781 -0.244 1.927 1.00 0.00 C ATOM 0 H VAL A 15 7.643 -0.737 -0.661 1.00 0.00 H new ATOM 0 HA VAL A 15 7.400 -2.835 1.448 1.00 0.00 H new ATOM 0 HB VAL A 15 6.662 0.006 1.895 1.00 0.00 H new ATOM 0 HG11 VAL A 15 7.321 -0.570 4.204 1.00 0.00 H new ATOM 0 HG12 VAL A 15 6.092 -1.685 3.564 1.00 0.00 H new ATOM 0 HG13 VAL A 15 7.794 -2.196 3.656 1.00 0.00 H new ATOM 0 HG21 VAL A 15 8.943 0.518 2.689 1.00 0.00 H new ATOM 0 HG22 VAL A 15 9.507 -1.047 2.056 1.00 0.00 H new ATOM 0 HG23 VAL A 15 8.902 0.200 0.939 1.00 0.00 H new ATOM 269 N ARG A 16 4.921 -2.846 1.372 1.00 0.00 N ATOM 270 CA ARG A 16 3.505 -3.058 1.128 1.00 0.00 C ATOM 271 C ARG A 16 2.668 -2.177 2.058 1.00 0.00 C ATOM 272 O ARG A 16 3.078 -1.889 3.181 1.00 0.00 O ATOM 273 CB ARG A 16 3.121 -4.523 1.344 1.00 0.00 C ATOM 274 CG ARG A 16 4.300 -5.449 1.035 1.00 0.00 C ATOM 275 CD ARG A 16 3.845 -6.908 0.956 1.00 0.00 C ATOM 276 NE ARG A 16 4.548 -7.714 1.978 1.00 0.00 N ATOM 277 CZ ARG A 16 4.618 -9.062 1.963 1.00 0.00 C ATOM 278 NH1 ARG A 16 4.027 -9.768 0.976 1.00 0.00 N ATOM 279 NH2 ARG A 16 5.274 -9.680 2.928 1.00 0.00 N ATOM 0 H ARG A 16 5.308 -3.392 2.142 1.00 0.00 H new ATOM 0 HA ARG A 16 3.305 -2.791 0.090 1.00 0.00 H new ATOM 0 HB2 ARG A 16 2.798 -4.670 2.375 1.00 0.00 H new ATOM 0 HB3 ARG A 16 2.275 -4.779 0.706 1.00 0.00 H new ATOM 0 HG2 ARG A 16 4.760 -5.156 0.091 1.00 0.00 H new ATOM 0 HG3 ARG A 16 5.062 -5.343 1.807 1.00 0.00 H new ATOM 0 HD2 ARG A 16 2.768 -6.970 1.110 1.00 0.00 H new ATOM 0 HD3 ARG A 16 4.049 -7.308 -0.037 1.00 0.00 H new ATOM 0 HE ARG A 16 5.009 -7.220 2.742 1.00 0.00 H new ATOM 0 HH11 ARG A 16 3.523 -9.283 0.234 1.00 0.00 H new ATOM 0 HH12 ARG A 16 4.085 -10.786 0.972 1.00 0.00 H new ATOM 0 HH21 ARG A 16 5.718 -9.139 3.670 1.00 0.00 H new ATOM 0 HH22 ARG A 16 5.336 -10.698 2.931 1.00 0.00 H new ATOM 293 N TYR A 17 1.510 -1.773 1.555 1.00 0.00 N ATOM 294 CA TYR A 17 0.613 -0.931 2.327 1.00 0.00 C ATOM 295 C TYR A 17 -0.846 -1.185 1.940 1.00 0.00 C ATOM 296 O TYR A 17 -1.120 -1.857 0.948 1.00 0.00 O ATOM 297 CB TYR A 17 0.978 0.512 1.971 1.00 0.00 C ATOM 298 CG TYR A 17 0.685 0.887 0.517 1.00 0.00 C ATOM 299 CD1 TYR A 17 -0.545 1.410 0.174 1.00 0.00 C ATOM 300 CD2 TYR A 17 1.651 0.704 -0.451 1.00 0.00 C ATOM 301 CE1 TYR A 17 -0.821 1.764 -1.195 1.00 0.00 C ATOM 302 CE2 TYR A 17 1.376 1.057 -1.819 1.00 0.00 C ATOM 303 CZ TYR A 17 0.154 1.570 -2.124 1.00 0.00 C ATOM 304 OH TYR A 17 -0.107 1.904 -3.416 1.00 0.00 O ATOM 0 H TYR A 17 1.173 -2.013 0.623 1.00 0.00 H new ATOM 0 HA TYR A 17 0.715 -1.138 3.392 1.00 0.00 H new ATOM 0 HB2 TYR A 17 0.429 1.187 2.627 1.00 0.00 H new ATOM 0 HB3 TYR A 17 2.039 0.667 2.169 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -1.301 1.554 0.932 1.00 0.00 H new ATOM 0 HD2 TYR A 17 2.614 0.296 -0.182 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -1.780 2.174 -1.477 1.00 0.00 H new ATOM 0 HE2 TYR A 17 2.123 0.918 -2.586 1.00 0.00 H new ATOM 0 HH TYR A 17 0.679 1.713 -3.969 1.00 0.00 H new ATOM 314 N ARG A 18 -1.743 -0.634 2.745 1.00 0.00 N ATOM 315 CA ARG A 18 -3.166 -0.792 2.500 1.00 0.00 C ATOM 316 C ARG A 18 -3.861 0.570 2.508 1.00 0.00 C ATOM 317 O ARG A 18 -3.644 1.376 3.412 1.00 0.00 O ATOM 318 CB ARG A 18 -3.810 -1.693 3.556 1.00 0.00 C ATOM 319 CG ARG A 18 -3.007 -2.981 3.742 1.00 0.00 C ATOM 320 CD ARG A 18 -2.782 -3.278 5.226 1.00 0.00 C ATOM 321 NE ARG A 18 -4.083 -3.452 5.910 1.00 0.00 N ATOM 322 CZ ARG A 18 -4.215 -3.736 7.223 1.00 0.00 C ATOM 323 NH1 ARG A 18 -3.125 -3.881 8.006 1.00 0.00 N ATOM 324 NH2 ARG A 18 -5.427 -3.869 7.730 1.00 0.00 N ATOM 0 H ARG A 18 -1.511 -0.077 3.568 1.00 0.00 H new ATOM 0 HA ARG A 18 -3.284 -1.257 1.521 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -3.873 -1.160 4.504 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -4.830 -1.936 3.258 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -3.535 -3.813 3.277 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -2.046 -2.891 3.236 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -2.180 -4.180 5.338 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -2.225 -2.463 5.688 1.00 0.00 H new ATOM 0 HE ARG A 18 -4.933 -3.351 5.355 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -2.192 -3.776 7.606 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -3.234 -4.096 8.997 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -6.245 -3.757 7.131 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -5.545 -4.084 8.720 1.00 0.00 H new ATOM 338 N ARG A 19 -4.683 0.786 1.492 1.00 0.00 N ATOM 339 CA ARG A 19 -5.412 2.038 1.371 1.00 0.00 C ATOM 340 C ARG A 19 -6.910 1.767 1.218 1.00 0.00 C ATOM 341 O ARG A 19 -7.311 0.661 0.859 1.00 0.00 O ATOM 342 CB ARG A 19 -4.921 2.847 0.169 1.00 0.00 C ATOM 343 CG ARG A 19 -3.558 3.480 0.453 1.00 0.00 C ATOM 344 CD ARG A 19 -3.404 4.808 -0.290 1.00 0.00 C ATOM 345 NE ARG A 19 -4.354 5.805 0.254 1.00 0.00 N ATOM 346 CZ ARG A 19 -4.182 7.141 0.168 1.00 0.00 C ATOM 347 NH1 ARG A 19 -3.091 7.653 -0.442 1.00 0.00 N ATOM 348 NH2 ARG A 19 -5.095 7.939 0.689 1.00 0.00 N ATOM 0 H ARG A 19 -4.861 0.115 0.744 1.00 0.00 H new ATOM 0 HA ARG A 19 -5.235 2.614 2.279 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -4.850 2.199 -0.705 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -5.645 3.626 -0.070 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -3.446 3.644 1.525 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -2.765 2.796 0.150 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -2.382 5.174 -0.189 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -3.587 4.662 -1.355 1.00 0.00 H new ATOM 0 HE ARG A 19 -5.191 5.460 0.723 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -2.390 7.029 -0.842 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -2.968 8.664 -0.503 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -5.916 7.544 1.148 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -4.980 8.951 0.632 1.00 0.00 H new ATOM 362 N CYS A 20 -7.696 2.796 1.499 1.00 0.00 N ATOM 363 CA CYS A 20 -9.141 2.683 1.397 1.00 0.00 C ATOM 364 C CYS A 20 -9.633 3.710 0.376 1.00 0.00 C ATOM 365 O CYS A 20 -8.962 4.710 0.124 1.00 0.00 O ATOM 366 CB CYS A 20 -9.820 2.861 2.757 1.00 0.00 C ATOM 367 SG CYS A 20 -9.400 1.582 3.997 1.00 0.00 S ATOM 0 H CYS A 20 -7.360 3.712 1.797 1.00 0.00 H new ATOM 0 HA CYS A 20 -9.406 1.681 1.060 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -9.550 3.838 3.157 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -10.900 2.864 2.611 1.00 0.00 H new ATOM 372 N TRP A 21 -10.799 3.429 -0.185 1.00 0.00 N ATOM 373 CA TRP A 21 -11.388 4.316 -1.173 1.00 0.00 C ATOM 374 C TRP A 21 -11.790 5.612 -0.466 1.00 0.00 C ATOM 375 O TRP A 21 -11.626 5.749 0.744 1.00 0.00 O ATOM 376 CB TRP A 21 -12.558 3.639 -1.890 1.00 0.00 C ATOM 377 CG TRP A 21 -13.930 3.992 -1.313 1.00 0.00 C ATOM 378 CD1 TRP A 21 -15.058 4.275 -1.979 1.00 0.00 C ATOM 379 CD2 TRP A 21 -14.276 4.090 0.085 1.00 0.00 C ATOM 380 NE1 TRP A 21 -16.101 4.547 -1.117 1.00 0.00 N ATOM 381 CE2 TRP A 21 -15.610 4.431 0.178 1.00 0.00 C ATOM 382 CE3 TRP A 21 -13.487 3.897 1.233 1.00 0.00 C ATOM 383 CZ2 TRP A 21 -16.272 4.608 1.399 1.00 0.00 C ATOM 384 CZ3 TRP A 21 -14.164 4.078 2.445 1.00 0.00 C ATOM 385 CH2 TRP A 21 -15.506 4.421 2.556 1.00 0.00 C ATOM 386 OXT TRP A 21 -12.284 6.539 -1.101 1.00 0.00 O ATOM 0 H TRP A 21 -11.352 2.599 0.026 1.00 0.00 H new ATOM 0 HA TRP A 21 -10.667 4.555 -1.954 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -12.536 3.918 -2.943 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -12.423 2.558 -1.844 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -15.141 4.289 -3.056 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -17.056 4.789 -1.382 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -12.442 3.630 1.184 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -17.318 4.875 1.446 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -13.604 3.941 3.358 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -15.956 4.543 3.530 1.00 0.00 H new TER 397 TRP A 21