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+ -106:sc= 0.773! (180deg=-1.97!) 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= -1.05! USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -16.423 1.547 -0.786 1.00 0.00 N ATOM 2 CA ARG A 1 -16.210 1.079 0.573 1.00 0.00 C ATOM 3 C ARG A 1 -15.408 -0.224 0.566 1.00 0.00 C ATOM 4 O ARG A 1 -15.899 -1.261 1.008 1.00 0.00 O ATOM 5 CB ARG A 1 -17.541 0.847 1.291 1.00 0.00 C ATOM 6 CG ARG A 1 -18.367 -0.226 0.580 1.00 0.00 C ATOM 7 CD ARG A 1 -18.997 -1.190 1.587 1.00 0.00 C ATOM 8 NE ARG A 1 -19.844 -2.177 0.882 1.00 0.00 N ATOM 9 CZ ARG A 1 -21.106 -1.934 0.469 1.00 0.00 C ATOM 10 NH1 ARG A 1 -21.679 -0.731 0.689 1.00 0.00 N ATOM 11 NH2 ARG A 1 -21.772 -2.889 -0.152 1.00 0.00 N ATOM 0 H1 ARG A 1 -15.808 2.365 -0.972 1.00 0.00 H new ATOM 0 H2 ARG A 1 -16.196 0.784 -1.455 1.00 0.00 H new ATOM 0 H3 ARG A 1 -17.418 1.827 -0.905 1.00 0.00 H new ATOM 0 HA ARG A 1 -15.653 1.850 1.106 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -17.355 0.544 2.321 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -18.105 1.779 1.330 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -19.149 0.247 -0.015 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -17.732 -0.780 -0.111 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -18.216 -1.704 2.148 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -19.596 -0.635 2.309 1.00 0.00 H new ATOM 0 HE ARG A 1 -19.450 -3.099 0.696 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -21.158 0.002 1.170 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -22.633 -0.555 0.374 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -21.332 -3.795 -0.314 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -22.726 -2.721 -0.470 1.00 0.00 H new ATOM 27 N TRP A 2 -14.187 -0.127 0.060 1.00 0.00 N ATOM 28 CA TRP A 2 -13.313 -1.286 -0.010 1.00 0.00 C ATOM 29 C TRP A 2 -11.871 -0.800 0.151 1.00 0.00 C ATOM 30 O TRP A 2 -11.577 0.371 -0.083 1.00 0.00 O ATOM 31 CB TRP A 2 -13.539 -2.066 -1.307 1.00 0.00 C ATOM 32 CG TRP A 2 -12.654 -1.611 -2.469 1.00 0.00 C ATOM 33 CD1 TRP A 2 -11.624 -2.263 -3.027 1.00 0.00 C ATOM 34 CD2 TRP A 2 -12.762 -0.370 -3.199 1.00 0.00 C ATOM 35 NE1 TRP A 2 -11.064 -1.536 -4.058 1.00 0.00 N ATOM 36 CE2 TRP A 2 -11.778 -0.349 -4.165 1.00 0.00 C ATOM 37 CE3 TRP A 2 -13.663 0.699 -3.046 1.00 0.00 C ATOM 38 CZ2 TRP A 2 -11.600 0.718 -5.055 1.00 0.00 C ATOM 39 CZ3 TRP A 2 -13.472 1.757 -3.943 1.00 0.00 C ATOM 40 CH2 TRP A 2 -12.486 1.794 -4.922 1.00 0.00 C ATOM 0 H TRP A 2 -13.783 0.735 -0.305 1.00 0.00 H new ATOM 0 HA TRP A 2 -13.537 -1.987 0.794 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -13.358 -3.124 -1.119 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -14.584 -1.969 -1.600 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -11.276 -3.235 -2.710 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -10.272 -1.818 -4.635 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -14.440 0.703 -2.296 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -10.821 0.711 -5.803 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -14.138 2.604 -3.869 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -12.404 2.649 -5.577 1.00 0.00 H new ATOM 51 N CYS A 3 -11.010 -1.724 0.551 1.00 0.00 N ATOM 52 CA CYS A 3 -9.606 -1.405 0.747 1.00 0.00 C ATOM 53 C CYS A 3 -8.769 -2.430 -0.021 1.00 0.00 C ATOM 54 O CYS A 3 -9.180 -3.578 -0.181 1.00 0.00 O ATOM 55 CB CYS A 3 -9.237 -1.363 2.231 1.00 0.00 C ATOM 56 SG CYS A 3 -10.472 -0.547 3.307 1.00 0.00 S ATOM 0 H CYS A 3 -11.258 -2.694 0.745 1.00 0.00 H new ATOM 0 HA CYS A 3 -9.400 -0.407 0.361 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -9.088 -2.384 2.583 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -8.284 -0.846 2.339 1.00 0.00 H new ATOM 61 N VAL A 4 -7.609 -1.978 -0.475 1.00 0.00 N ATOM 62 CA VAL A 4 -6.710 -2.841 -1.222 1.00 0.00 C ATOM 63 C VAL A 4 -5.265 -2.526 -0.831 1.00 0.00 C ATOM 64 O VAL A 4 -4.961 -1.410 -0.412 1.00 0.00 O ATOM 65 CB VAL A 4 -6.969 -2.692 -2.723 1.00 0.00 C ATOM 66 CG1 VAL A 4 -8.449 -2.907 -3.048 1.00 0.00 C ATOM 67 CG2 VAL A 4 -6.488 -1.332 -3.231 1.00 0.00 C ATOM 0 H VAL A 4 -7.271 -1.025 -0.340 1.00 0.00 H new ATOM 0 HA VAL A 4 -6.893 -3.887 -0.976 1.00 0.00 H new ATOM 0 HB VAL A 4 -6.397 -3.463 -3.239 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -8.606 -2.796 -4.121 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -8.747 -3.909 -2.740 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -9.049 -2.170 -2.515 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -6.684 -1.253 -4.300 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -7.019 -0.539 -2.705 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -5.418 -1.234 -3.050 1.00 0.00 H new ATOM 77 N TYR A 5 -4.413 -3.529 -0.981 1.00 0.00 N ATOM 78 CA TYR A 5 -3.007 -3.373 -0.648 1.00 0.00 C ATOM 79 C TYR A 5 -2.189 -3.003 -1.887 1.00 0.00 C ATOM 80 O TYR A 5 -2.514 -3.420 -2.997 1.00 0.00 O ATOM 81 CB TYR A 5 -2.542 -4.737 -0.133 1.00 0.00 C ATOM 82 CG TYR A 5 -3.632 -5.536 0.584 1.00 0.00 C ATOM 83 CD1 TYR A 5 -4.589 -4.881 1.332 1.00 0.00 C ATOM 84 CD2 TYR A 5 -3.658 -6.912 0.484 1.00 0.00 C ATOM 85 CE1 TYR A 5 -5.615 -5.633 2.006 1.00 0.00 C ATOM 86 CE2 TYR A 5 -4.684 -7.664 1.159 1.00 0.00 C ATOM 87 CZ TYR A 5 -5.612 -6.987 1.887 1.00 0.00 C ATOM 88 OH TYR A 5 -6.581 -7.698 2.524 1.00 0.00 O ATOM 0 H TYR A 5 -4.669 -4.453 -1.329 1.00 0.00 H new ATOM 0 HA TYR A 5 -2.872 -2.580 0.088 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -2.169 -5.323 -0.973 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -1.705 -4.590 0.550 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -4.568 -3.804 1.412 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -2.909 -7.425 -0.101 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -6.371 -5.132 2.593 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -4.716 -8.741 1.089 1.00 0.00 H new ATOM 0 HH TYR A 5 -6.454 -8.654 2.349 1.00 0.00 H new ATOM 98 N ALA A 6 -1.142 -2.225 -1.654 1.00 0.00 N ATOM 99 CA ALA A 6 -0.274 -1.794 -2.737 1.00 0.00 C ATOM 100 C ALA A 6 1.143 -1.591 -2.198 1.00 0.00 C ATOM 101 O ALA A 6 1.342 -1.481 -0.990 1.00 0.00 O ATOM 102 CB ALA A 6 -0.844 -0.524 -3.373 1.00 0.00 C ATOM 0 H ALA A 6 -0.875 -1.882 -0.731 1.00 0.00 H new ATOM 0 HA ALA A 6 -0.225 -2.555 -3.516 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -0.193 -0.200 -4.185 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -1.840 -0.729 -3.766 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.905 0.263 -2.622 1.00 0.00 H new ATOM 108 N TYR A 7 2.092 -1.546 -3.122 1.00 0.00 N ATOM 109 CA TYR A 7 3.485 -1.358 -2.756 1.00 0.00 C ATOM 110 C TYR A 7 3.916 0.095 -2.964 1.00 0.00 C ATOM 111 O TYR A 7 3.455 0.755 -3.894 1.00 0.00 O ATOM 112 CB TYR A 7 4.293 -2.257 -3.694 1.00 0.00 C ATOM 113 CG TYR A 7 4.193 -3.748 -3.368 1.00 0.00 C ATOM 114 CD1 TYR A 7 4.734 -4.236 -2.196 1.00 0.00 C ATOM 115 CD2 TYR A 7 3.560 -4.605 -4.245 1.00 0.00 C ATOM 116 CE1 TYR A 7 4.640 -5.639 -1.889 1.00 0.00 C ATOM 117 CE2 TYR A 7 3.466 -6.009 -3.938 1.00 0.00 C ATOM 118 CZ TYR A 7 4.010 -6.457 -2.775 1.00 0.00 C ATOM 119 OH TYR A 7 3.921 -7.783 -2.484 1.00 0.00 O ATOM 0 H TYR A 7 1.923 -1.637 -4.124 1.00 0.00 H new ATOM 0 HA TYR A 7 3.642 -1.602 -1.705 1.00 0.00 H new ATOM 0 HB2 TYR A 7 3.953 -2.096 -4.717 1.00 0.00 H new ATOM 0 HB3 TYR A 7 5.340 -1.957 -3.655 1.00 0.00 H new ATOM 0 HD1 TYR A 7 5.228 -3.565 -1.509 1.00 0.00 H new ATOM 0 HD2 TYR A 7 3.135 -4.223 -5.161 1.00 0.00 H new ATOM 0 HE1 TYR A 7 5.060 -6.034 -0.976 1.00 0.00 H new ATOM 0 HE2 TYR A 7 2.974 -6.691 -4.616 1.00 0.00 H new ATOM 0 HH TYR A 7 3.445 -8.245 -3.205 1.00 0.00 H new ATOM 129 N VAL A 8 4.794 0.551 -2.083 1.00 0.00 N ATOM 130 CA VAL A 8 5.292 1.913 -2.159 1.00 0.00 C ATOM 131 C VAL A 8 6.822 1.893 -2.175 1.00 0.00 C ATOM 132 O VAL A 8 7.452 1.509 -1.190 1.00 0.00 O ATOM 133 CB VAL A 8 4.718 2.745 -1.010 1.00 0.00 C ATOM 134 CG1 VAL A 8 4.886 2.022 0.328 1.00 0.00 C ATOM 135 CG2 VAL A 8 5.356 4.135 -0.967 1.00 0.00 C ATOM 0 H VAL A 8 5.173 0.001 -1.312 1.00 0.00 H new ATOM 0 HA VAL A 8 4.963 2.388 -3.083 1.00 0.00 H new ATOM 0 HB VAL A 8 3.650 2.872 -1.190 1.00 0.00 H new ATOM 0 HG11 VAL A 8 4.470 2.635 1.128 1.00 0.00 H new ATOM 0 HG12 VAL A 8 4.363 1.066 0.293 1.00 0.00 H new ATOM 0 HG13 VAL A 8 5.945 1.849 0.518 1.00 0.00 H new ATOM 0 HG21 VAL A 8 4.930 4.705 -0.141 1.00 0.00 H new ATOM 0 HG22 VAL A 8 6.432 4.037 -0.824 1.00 0.00 H new ATOM 0 HG23 VAL A 8 5.161 4.654 -1.905 1.00 0.00 H new ATOM 145 N ARG A 9 7.376 2.311 -3.304 1.00 0.00 N ATOM 146 CA ARG A 9 8.820 2.346 -3.461 1.00 0.00 C ATOM 147 C ARG A 9 9.425 3.436 -2.574 1.00 0.00 C ATOM 148 O ARG A 9 9.473 4.602 -2.963 1.00 0.00 O ATOM 149 CB ARG A 9 9.210 2.608 -4.917 1.00 0.00 C ATOM 150 CG ARG A 9 10.547 1.946 -5.255 1.00 0.00 C ATOM 151 CD ARG A 9 11.548 2.973 -5.789 1.00 0.00 C ATOM 152 NE ARG A 9 11.254 3.275 -7.208 1.00 0.00 N ATOM 153 CZ ARG A 9 11.935 4.176 -7.947 1.00 0.00 C ATOM 154 NH1 ARG A 9 12.958 4.872 -7.406 1.00 0.00 N ATOM 155 NH2 ARG A 9 11.587 4.366 -9.205 1.00 0.00 N ATOM 0 H ARG A 9 6.851 2.628 -4.119 1.00 0.00 H new ATOM 0 HA ARG A 9 9.209 1.373 -3.162 1.00 0.00 H new ATOM 0 HB2 ARG A 9 8.433 2.226 -5.579 1.00 0.00 H new ATOM 0 HB3 ARG A 9 9.278 3.682 -5.091 1.00 0.00 H new ATOM 0 HG2 ARG A 9 10.954 1.465 -4.366 1.00 0.00 H new ATOM 0 HG3 ARG A 9 10.392 1.164 -5.998 1.00 0.00 H new ATOM 0 HD2 ARG A 9 11.496 3.886 -5.196 1.00 0.00 H new ATOM 0 HD3 ARG A 9 12.563 2.588 -5.693 1.00 0.00 H new ATOM 0 HE ARG A 9 10.489 2.770 -7.655 1.00 0.00 H new ATOM 0 HH11 ARG A 9 13.221 4.718 -6.432 1.00 0.00 H new ATOM 0 HH12 ARG A 9 13.468 5.551 -7.971 1.00 0.00 H new ATOM 0 HH21 ARG A 9 10.813 3.836 -9.606 1.00 0.00 H new ATOM 0 HH22 ARG A 9 12.092 5.043 -9.777 1.00 0.00 H new ATOM 169 N ILE A 10 9.871 3.018 -1.398 1.00 0.00 N ATOM 170 CA ILE A 10 10.470 3.944 -0.453 1.00 0.00 C ATOM 171 C ILE A 10 11.836 3.410 -0.018 1.00 0.00 C ATOM 172 O ILE A 10 11.956 2.253 0.382 1.00 0.00 O ATOM 173 CB ILE A 10 9.516 4.212 0.713 1.00 0.00 C ATOM 174 CG1 ILE A 10 8.361 5.117 0.279 1.00 0.00 C ATOM 175 CG2 ILE A 10 10.268 4.781 1.917 1.00 0.00 C ATOM 176 CD1 ILE A 10 8.512 6.520 0.870 1.00 0.00 C ATOM 0 H ILE A 10 9.829 2.050 -1.079 1.00 0.00 H new ATOM 0 HA ILE A 10 10.640 4.912 -0.925 1.00 0.00 H new ATOM 0 HB ILE A 10 9.082 3.262 1.024 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.331 5.178 -0.809 1.00 0.00 H new ATOM 0 HG13 ILE A 10 7.414 4.683 0.600 1.00 0.00 H new ATOM 0 HG21 ILE A 10 9.567 4.962 2.731 1.00 0.00 H new ATOM 0 HG22 ILE A 10 11.026 4.068 2.243 1.00 0.00 H new ATOM 0 HG23 ILE A 10 10.748 5.718 1.636 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.678 7.143 0.546 1.00 0.00 H new ATOM 0 HD12 ILE A 10 8.517 6.458 1.958 1.00 0.00 H new ATOM 0 HD13 ILE A 10 9.448 6.960 0.527 1.00 0.00 H new ATOM 188 N ARG A 11 12.833 4.278 -0.112 1.00 0.00 N ATOM 189 CA ARG A 11 14.186 3.908 0.266 1.00 0.00 C ATOM 190 C ARG A 11 14.703 2.789 -0.640 1.00 0.00 C ATOM 191 O ARG A 11 15.471 1.934 -0.200 1.00 0.00 O ATOM 192 CB ARG A 11 14.243 3.444 1.723 1.00 0.00 C ATOM 193 CG ARG A 11 14.510 4.620 2.663 1.00 0.00 C ATOM 194 CD ARG A 11 13.725 4.468 3.968 1.00 0.00 C ATOM 195 NE ARG A 11 14.445 5.140 5.073 1.00 0.00 N ATOM 196 CZ ARG A 11 13.890 5.436 6.268 1.00 0.00 C ATOM 197 NH1 ARG A 11 12.602 5.122 6.522 1.00 0.00 N ATOM 198 NH2 ARG A 11 14.626 6.038 7.183 1.00 0.00 N ATOM 0 H ARG A 11 12.730 5.237 -0.445 1.00 0.00 H new ATOM 0 HA ARG A 11 14.815 4.791 0.153 1.00 0.00 H new ATOM 0 HB2 ARG A 11 13.302 2.965 1.993 1.00 0.00 H new ATOM 0 HB3 ARG A 11 15.027 2.696 1.840 1.00 0.00 H new ATOM 0 HG2 ARG A 11 15.576 4.681 2.881 1.00 0.00 H new ATOM 0 HG3 ARG A 11 14.231 5.553 2.173 1.00 0.00 H new ATOM 0 HD2 ARG A 11 12.730 4.899 3.856 1.00 0.00 H new ATOM 0 HD3 ARG A 11 13.590 3.412 4.200 1.00 0.00 H new ATOM 0 HE ARG A 11 15.421 5.395 4.922 1.00 0.00 H new ATOM 0 HH11 ARG A 11 12.040 4.658 5.809 1.00 0.00 H new ATOM 0 HH12 ARG A 11 12.191 5.349 7.427 1.00 0.00 H new ATOM 0 HH21 ARG A 11 15.598 6.272 6.982 1.00 0.00 H new ATOM 0 HH22 ARG A 11 14.223 6.269 8.091 1.00 0.00 H new ATOM 212 N GLY A 12 14.262 2.830 -1.888 1.00 0.00 N ATOM 213 CA GLY A 12 14.670 1.830 -2.860 1.00 0.00 C ATOM 214 C GLY A 12 14.100 0.455 -2.505 1.00 0.00 C ATOM 215 O GLY A 12 14.548 -0.562 -3.032 1.00 0.00 O ATOM 0 H GLY A 12 13.626 3.541 -2.249 1.00 0.00 H new ATOM 0 HA2 GLY A 12 14.330 2.123 -3.853 1.00 0.00 H new ATOM 0 HA3 GLY A 12 15.758 1.778 -2.898 1.00 0.00 H new ATOM 218 N VAL A 13 13.120 0.469 -1.613 1.00 0.00 N ATOM 219 CA VAL A 13 12.484 -0.764 -1.181 1.00 0.00 C ATOM 220 C VAL A 13 10.985 -0.692 -1.483 1.00 0.00 C ATOM 221 O VAL A 13 10.437 0.393 -1.669 1.00 0.00 O ATOM 222 CB VAL A 13 12.785 -1.018 0.297 1.00 0.00 C ATOM 223 CG1 VAL A 13 12.798 -2.517 0.604 1.00 0.00 C ATOM 224 CG2 VAL A 13 14.104 -0.362 0.708 1.00 0.00 C ATOM 0 H VAL A 13 12.751 1.315 -1.178 1.00 0.00 H new ATOM 0 HA VAL A 13 12.886 -1.615 -1.731 1.00 0.00 H new ATOM 0 HB VAL A 13 11.988 -0.563 0.885 1.00 0.00 H new ATOM 0 HG11 VAL A 13 13.014 -2.670 1.661 1.00 0.00 H new ATOM 0 HG12 VAL A 13 11.824 -2.945 0.367 1.00 0.00 H new ATOM 0 HG13 VAL A 13 13.565 -3.005 0.002 1.00 0.00 H new ATOM 0 HG21 VAL A 13 14.294 -0.558 1.763 1.00 0.00 H new ATOM 0 HG22 VAL A 13 14.917 -0.774 0.110 1.00 0.00 H new ATOM 0 HG23 VAL A 13 14.042 0.714 0.544 1.00 0.00 H new ATOM 234 N LEU A 14 10.365 -1.862 -1.521 1.00 0.00 N ATOM 235 CA LEU A 14 8.941 -1.946 -1.796 1.00 0.00 C ATOM 236 C LEU A 14 8.192 -2.254 -0.498 1.00 0.00 C ATOM 237 O LEU A 14 8.147 -3.403 -0.061 1.00 0.00 O ATOM 238 CB LEU A 14 8.670 -2.953 -2.916 1.00 0.00 C ATOM 239 CG LEU A 14 8.682 -2.392 -4.340 1.00 0.00 C ATOM 240 CD1 LEU A 14 7.292 -2.473 -4.973 1.00 0.00 C ATOM 241 CD2 LEU A 14 9.241 -0.968 -4.363 1.00 0.00 C ATOM 0 H LEU A 14 10.823 -2.760 -1.366 1.00 0.00 H new ATOM 0 HA LEU A 14 8.567 -0.990 -2.161 1.00 0.00 H new ATOM 0 HB2 LEU A 14 9.415 -3.746 -2.853 1.00 0.00 H new ATOM 0 HB3 LEU A 14 7.699 -3.414 -2.736 1.00 0.00 H new ATOM 0 HG LEU A 14 9.347 -3.009 -4.945 1.00 0.00 H new ATOM 0 HD11 LEU A 14 7.329 -2.068 -5.984 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.969 -3.513 -5.010 1.00 0.00 H new ATOM 0 HD13 LEU A 14 6.586 -1.895 -4.376 1.00 0.00 H new ATOM 0 HD21 LEU A 14 9.239 -0.593 -5.386 1.00 0.00 H new ATOM 0 HD22 LEU A 14 8.622 -0.324 -3.739 1.00 0.00 H new ATOM 0 HD23 LEU A 14 10.262 -0.972 -3.980 1.00 0.00 H new ATOM 253 N VAL A 15 7.623 -1.207 0.082 1.00 0.00 N ATOM 254 CA VAL A 15 6.879 -1.351 1.321 1.00 0.00 C ATOM 255 C VAL A 15 5.412 -1.644 0.999 1.00 0.00 C ATOM 256 O VAL A 15 4.861 -1.096 0.045 1.00 0.00 O ATOM 257 CB VAL A 15 7.063 -0.105 2.190 1.00 0.00 C ATOM 258 CG1 VAL A 15 6.978 -0.456 3.677 1.00 0.00 C ATOM 259 CG2 VAL A 15 8.383 0.598 1.867 1.00 0.00 C ATOM 0 H VAL A 15 7.663 -0.256 -0.284 1.00 0.00 H new ATOM 0 HA VAL A 15 7.259 -2.193 1.899 1.00 0.00 H new ATOM 0 HB VAL A 15 6.251 0.586 1.962 1.00 0.00 H new ATOM 0 HG11 VAL A 15 7.112 0.447 4.272 1.00 0.00 H new ATOM 0 HG12 VAL A 15 6.002 -0.891 3.893 1.00 0.00 H new ATOM 0 HG13 VAL A 15 7.759 -1.174 3.927 1.00 0.00 H new ATOM 0 HG21 VAL A 15 8.489 1.480 2.498 1.00 0.00 H new ATOM 0 HG22 VAL A 15 9.213 -0.083 2.053 1.00 0.00 H new ATOM 0 HG23 VAL A 15 8.388 0.899 0.819 1.00 0.00 H new ATOM 269 N ARG A 16 4.821 -2.506 1.813 1.00 0.00 N ATOM 270 CA ARG A 16 3.429 -2.878 1.626 1.00 0.00 C ATOM 271 C ARG A 16 2.524 -1.997 2.490 1.00 0.00 C ATOM 272 O ARG A 16 2.856 -1.695 3.636 1.00 0.00 O ATOM 273 CB ARG A 16 3.197 -4.346 1.989 1.00 0.00 C ATOM 274 CG ARG A 16 4.456 -5.178 1.737 1.00 0.00 C ATOM 275 CD ARG A 16 4.108 -6.656 1.552 1.00 0.00 C ATOM 276 NE ARG A 16 5.300 -7.493 1.812 1.00 0.00 N ATOM 277 CZ ARG A 16 5.292 -8.843 1.812 1.00 0.00 C ATOM 278 NH1 ARG A 16 4.151 -9.521 1.565 1.00 0.00 N ATOM 279 NH2 ARG A 16 6.416 -9.490 2.058 1.00 0.00 N ATOM 0 H ARG A 16 5.281 -2.958 2.604 1.00 0.00 H new ATOM 0 HA ARG A 16 3.186 -2.733 0.573 1.00 0.00 H new ATOM 0 HB2 ARG A 16 2.909 -4.424 3.037 1.00 0.00 H new ATOM 0 HB3 ARG A 16 2.370 -4.744 1.401 1.00 0.00 H new ATOM 0 HG2 ARG A 16 4.969 -4.808 0.850 1.00 0.00 H new ATOM 0 HG3 ARG A 16 5.145 -5.065 2.574 1.00 0.00 H new ATOM 0 HD2 ARG A 16 3.302 -6.936 2.230 1.00 0.00 H new ATOM 0 HD3 ARG A 16 3.746 -6.829 0.538 1.00 0.00 H new ATOM 0 HE ARG A 16 6.183 -7.020 2.003 1.00 0.00 H new ATOM 0 HH11 ARG A 16 3.287 -9.013 1.377 1.00 0.00 H new ATOM 0 HH12 ARG A 16 4.153 -10.541 1.567 1.00 0.00 H new ATOM 0 HH21 ARG A 16 7.273 -8.970 2.244 1.00 0.00 H new ATOM 0 HH22 ARG A 16 6.427 -10.510 2.062 1.00 0.00 H new ATOM 293 N TYR A 17 1.398 -1.609 1.908 1.00 0.00 N ATOM 294 CA TYR A 17 0.443 -0.769 2.611 1.00 0.00 C ATOM 295 C TYR A 17 -0.983 -1.038 2.127 1.00 0.00 C ATOM 296 O TYR A 17 -1.183 -1.539 1.021 1.00 0.00 O ATOM 297 CB TYR A 17 0.821 0.674 2.271 1.00 0.00 C ATOM 298 CG TYR A 17 0.498 1.079 0.832 1.00 0.00 C ATOM 299 CD1 TYR A 17 -0.740 1.606 0.525 1.00 0.00 C ATOM 300 CD2 TYR A 17 1.445 0.918 -0.160 1.00 0.00 C ATOM 301 CE1 TYR A 17 -1.044 1.988 -0.830 1.00 0.00 C ATOM 302 CE2 TYR A 17 1.140 1.300 -1.514 1.00 0.00 C ATOM 303 CZ TYR A 17 -0.089 1.816 -1.783 1.00 0.00 C ATOM 304 OH TYR A 17 -0.376 2.176 -3.062 1.00 0.00 O ATOM 0 H TYR A 17 1.126 -1.861 0.958 1.00 0.00 H new ATOM 0 HA TYR A 17 0.472 -0.967 3.682 1.00 0.00 H new ATOM 0 HB2 TYR A 17 0.299 1.346 2.953 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.888 0.810 2.445 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -1.481 1.732 1.301 1.00 0.00 H new ATOM 0 HD2 TYR A 17 2.414 0.506 0.080 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -2.009 2.402 -1.084 1.00 0.00 H new ATOM 0 HE2 TYR A 17 1.872 1.179 -2.299 1.00 0.00 H new ATOM 0 HH TYR A 17 0.400 1.998 -3.634 1.00 0.00 H new ATOM 314 N ARG A 18 -1.938 -0.693 2.979 1.00 0.00 N ATOM 315 CA ARG A 18 -3.339 -0.890 2.652 1.00 0.00 C ATOM 316 C ARG A 18 -4.095 0.438 2.731 1.00 0.00 C ATOM 317 O ARG A 18 -3.989 1.158 3.722 1.00 0.00 O ATOM 318 CB ARG A 18 -3.990 -1.897 3.602 1.00 0.00 C ATOM 319 CG ARG A 18 -3.110 -3.136 3.775 1.00 0.00 C ATOM 320 CD ARG A 18 -3.682 -4.071 4.842 1.00 0.00 C ATOM 321 NE ARG A 18 -5.111 -3.762 5.072 1.00 0.00 N ATOM 322 CZ ARG A 18 -5.554 -2.848 5.961 1.00 0.00 C ATOM 323 NH1 ARG A 18 -4.681 -2.144 6.713 1.00 0.00 N ATOM 324 NH2 ARG A 18 -6.854 -2.652 6.085 1.00 0.00 N ATOM 0 H ARG A 18 -1.768 -0.278 3.895 1.00 0.00 H new ATOM 0 HA ARG A 18 -3.390 -1.281 1.636 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -4.161 -1.430 4.572 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -4.965 -2.191 3.214 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -3.032 -3.666 2.826 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -2.101 -2.833 4.055 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -3.572 -5.108 4.525 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -3.123 -3.961 5.771 1.00 0.00 H new ATOM 0 HE ARG A 18 -5.804 -4.272 4.524 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -3.678 -2.301 6.612 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -5.024 -1.455 7.382 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -7.507 -3.188 5.514 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -7.205 -1.965 6.752 1.00 0.00 H new ATOM 338 N ARG A 19 -4.841 0.721 1.673 1.00 0.00 N ATOM 339 CA ARG A 19 -5.614 1.950 1.610 1.00 0.00 C ATOM 340 C ARG A 19 -7.090 1.636 1.353 1.00 0.00 C ATOM 341 O ARG A 19 -7.424 0.550 0.881 1.00 0.00 O ATOM 342 CB ARG A 19 -5.095 2.871 0.505 1.00 0.00 C ATOM 343 CG ARG A 19 -3.781 3.537 0.918 1.00 0.00 C ATOM 344 CD ARG A 19 -3.650 4.927 0.292 1.00 0.00 C ATOM 345 NE ARG A 19 -4.671 5.837 0.859 1.00 0.00 N ATOM 346 CZ ARG A 19 -4.548 7.180 0.900 1.00 0.00 C ATOM 347 NH1 ARG A 19 -3.445 7.783 0.408 1.00 0.00 N ATOM 348 NH2 ARG A 19 -5.522 7.896 1.430 1.00 0.00 N ATOM 0 H ARG A 19 -4.927 0.121 0.853 1.00 0.00 H new ATOM 0 HA ARG A 19 -5.509 2.458 2.569 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -4.944 2.298 -0.410 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -5.840 3.635 0.284 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -3.736 3.618 2.004 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -2.941 2.915 0.609 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -2.653 5.326 0.478 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -3.771 4.861 -0.789 1.00 0.00 H new ATOM 0 HE ARG A 19 -5.520 5.423 1.243 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -2.696 7.223 0.001 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -3.361 8.799 0.443 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -6.352 7.433 1.801 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -5.445 8.912 1.469 1.00 0.00 H new ATOM 362 N CYS A 20 -7.933 2.606 1.674 1.00 0.00 N ATOM 363 CA CYS A 20 -9.364 2.447 1.483 1.00 0.00 C ATOM 364 C CYS A 20 -9.843 3.530 0.513 1.00 0.00 C ATOM 365 O CYS A 20 -9.201 4.569 0.372 1.00 0.00 O ATOM 366 CB CYS A 20 -10.121 2.496 2.811 1.00 0.00 C ATOM 367 SG CYS A 20 -9.695 1.160 3.987 1.00 0.00 S ATOM 0 H CYS A 20 -7.652 3.505 2.065 1.00 0.00 H new ATOM 0 HA CYS A 20 -9.569 1.464 1.059 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -9.927 3.457 3.288 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -11.191 2.452 2.605 1.00 0.00 H new ATOM 372 N TRP A 21 -10.967 3.249 -0.130 1.00 0.00 N ATOM 373 CA TRP A 21 -11.539 4.186 -1.082 1.00 0.00 C ATOM 374 C TRP A 21 -12.028 5.410 -0.305 1.00 0.00 C ATOM 375 O TRP A 21 -11.933 5.462 0.919 1.00 0.00 O ATOM 376 CB TRP A 21 -12.642 3.522 -1.908 1.00 0.00 C ATOM 377 CG TRP A 21 -14.055 3.781 -1.382 1.00 0.00 C ATOM 378 CD1 TRP A 21 -15.157 4.074 -2.087 1.00 0.00 C ATOM 379 CD2 TRP A 21 -14.476 3.758 -0.002 1.00 0.00 C ATOM 380 NE1 TRP A 21 -16.253 4.241 -1.265 1.00 0.00 N ATOM 381 CE2 TRP A 21 -15.826 4.043 0.043 1.00 0.00 C ATOM 382 CE3 TRP A 21 -13.741 3.505 1.169 1.00 0.00 C ATOM 383 CZ2 TRP A 21 -16.558 4.101 1.235 1.00 0.00 C ATOM 384 CZ3 TRP A 21 -14.487 3.568 2.353 1.00 0.00 C ATOM 385 CH2 TRP A 21 -15.846 3.853 2.415 1.00 0.00 C ATOM 386 OXT TRP A 21 -12.525 6.363 -0.896 1.00 0.00 O ATOM 0 H TRP A 21 -11.497 2.386 -0.010 1.00 0.00 H new ATOM 0 HA TRP A 21 -10.789 4.509 -1.804 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -12.577 3.879 -2.936 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -12.466 2.447 -1.932 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -15.184 4.168 -3.163 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -17.202 4.468 -1.563 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -12.685 3.280 1.157 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -17.615 4.325 1.244 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -13.970 3.382 3.283 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -16.351 3.883 3.369 1.00 0.00 H new TER 397 TRP A 21