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+ -108:sc= 0.0174 (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= -0.314 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -17.245 1.243 -0.608 1.00 0.00 N ATOM 2 CA ARG A 1 -16.493 1.058 0.621 1.00 0.00 C ATOM 3 C ARG A 1 -15.684 -0.240 0.558 1.00 0.00 C ATOM 4 O ARG A 1 -16.194 -1.310 0.888 1.00 0.00 O ATOM 5 CB ARG A 1 -17.423 1.013 1.835 1.00 0.00 C ATOM 6 CG ARG A 1 -17.631 2.412 2.418 1.00 0.00 C ATOM 7 CD ARG A 1 -18.812 2.429 3.392 1.00 0.00 C ATOM 8 NE ARG A 1 -20.086 2.358 2.643 1.00 0.00 N ATOM 9 CZ ARG A 1 -21.303 2.525 3.203 1.00 0.00 C ATOM 10 NH1 ARG A 1 -21.421 2.773 4.525 1.00 0.00 N ATOM 11 NH2 ARG A 1 -22.376 2.440 2.439 1.00 0.00 N ATOM 0 H1 ARG A 1 -16.819 2.012 -1.163 1.00 0.00 H new ATOM 0 H2 ARG A 1 -17.225 0.364 -1.163 1.00 0.00 H new ATOM 0 H3 ARG A 1 -18.230 1.486 -0.379 1.00 0.00 H new ATOM 0 HA ARG A 1 -15.817 1.907 0.727 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -18.385 0.589 1.546 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -17.002 0.357 2.596 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -16.726 2.734 2.933 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -17.809 3.123 1.612 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -18.738 1.588 4.081 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -18.785 3.337 3.994 1.00 0.00 H new ATOM 0 HE ARG A 1 -20.042 2.171 1.641 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -20.587 2.835 5.109 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -22.344 2.898 4.940 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -22.278 2.251 1.442 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -23.303 2.564 2.846 1.00 0.00 H new ATOM 27 N TRP A 2 -14.437 -0.102 0.132 1.00 0.00 N ATOM 28 CA TRP A 2 -13.554 -1.250 0.021 1.00 0.00 C ATOM 29 C TRP A 2 -12.119 -0.766 0.239 1.00 0.00 C ATOM 30 O TRP A 2 -11.833 0.423 0.099 1.00 0.00 O ATOM 31 CB TRP A 2 -13.746 -1.963 -1.319 1.00 0.00 C ATOM 32 CG TRP A 2 -12.831 -1.452 -2.433 1.00 0.00 C ATOM 33 CD1 TRP A 2 -11.742 -2.044 -2.942 1.00 0.00 C ATOM 34 CD2 TRP A 2 -12.970 -0.213 -3.160 1.00 0.00 C ATOM 35 NE1 TRP A 2 -11.171 -1.280 -3.940 1.00 0.00 N ATOM 36 CE2 TRP A 2 -11.941 -0.132 -4.076 1.00 0.00 C ATOM 37 CE3 TRP A 2 -13.933 0.805 -3.046 1.00 0.00 C ATOM 38 CZ2 TRP A 2 -11.777 0.950 -4.950 1.00 0.00 C ATOM 39 CZ3 TRP A 2 -13.755 1.879 -3.926 1.00 0.00 C ATOM 40 CH2 TRP A 2 -12.725 1.976 -4.855 1.00 0.00 C ATOM 0 H TRP A 2 -14.018 0.787 -0.140 1.00 0.00 H new ATOM 0 HA TRP A 2 -13.791 -1.993 0.783 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -13.571 -3.030 -1.180 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -14.783 -1.849 -1.634 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -11.359 -2.999 -2.613 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -10.337 -1.515 -4.478 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -14.746 0.762 -2.336 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -10.963 0.991 -5.659 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -14.468 2.689 -3.880 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -12.656 2.839 -5.501 1.00 0.00 H new ATOM 51 N CYS A 3 -11.254 -1.710 0.579 1.00 0.00 N ATOM 52 CA CYS A 3 -9.856 -1.394 0.819 1.00 0.00 C ATOM 53 C CYS A 3 -8.998 -2.428 0.086 1.00 0.00 C ATOM 54 O CYS A 3 -9.435 -3.555 -0.139 1.00 0.00 O ATOM 55 CB CYS A 3 -9.536 -1.343 2.314 1.00 0.00 C ATOM 56 SG CYS A 3 -10.672 -0.307 3.307 1.00 0.00 S ATOM 0 H CYS A 3 -11.494 -2.695 0.694 1.00 0.00 H new ATOM 0 HA CYS A 3 -9.634 -0.399 0.433 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -9.553 -2.358 2.710 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -8.520 -0.968 2.441 1.00 0.00 H new ATOM 61 N VAL A 4 -7.792 -2.006 -0.265 1.00 0.00 N ATOM 62 CA VAL A 4 -6.869 -2.881 -0.967 1.00 0.00 C ATOM 63 C VAL A 4 -5.433 -2.497 -0.604 1.00 0.00 C ATOM 64 O VAL A 4 -5.175 -1.369 -0.186 1.00 0.00 O ATOM 65 CB VAL A 4 -7.140 -2.828 -2.472 1.00 0.00 C ATOM 66 CG1 VAL A 4 -8.573 -3.260 -2.787 1.00 0.00 C ATOM 67 CG2 VAL A 4 -6.851 -1.434 -3.033 1.00 0.00 C ATOM 0 H VAL A 4 -7.433 -1.070 -0.076 1.00 0.00 H new ATOM 0 HA VAL A 4 -7.016 -3.917 -0.660 1.00 0.00 H new ATOM 0 HB VAL A 4 -6.464 -3.531 -2.959 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -8.739 -3.213 -3.863 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -8.730 -4.281 -2.440 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -9.273 -2.594 -2.283 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -7.052 -1.424 -4.104 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -7.490 -0.703 -2.537 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -5.805 -1.181 -2.857 1.00 0.00 H new ATOM 77 N TYR A 5 -4.536 -3.456 -0.778 1.00 0.00 N ATOM 78 CA TYR A 5 -3.133 -3.232 -0.474 1.00 0.00 C ATOM 79 C TYR A 5 -2.349 -2.868 -1.736 1.00 0.00 C ATOM 80 O TYR A 5 -2.725 -3.263 -2.839 1.00 0.00 O ATOM 81 CB TYR A 5 -2.603 -4.559 0.075 1.00 0.00 C ATOM 82 CG TYR A 5 -3.648 -5.379 0.834 1.00 0.00 C ATOM 83 CD1 TYR A 5 -4.549 -4.748 1.668 1.00 0.00 C ATOM 84 CD2 TYR A 5 -3.690 -6.750 0.685 1.00 0.00 C ATOM 85 CE1 TYR A 5 -5.532 -5.520 2.383 1.00 0.00 C ATOM 86 CE2 TYR A 5 -4.674 -7.523 1.399 1.00 0.00 C ATOM 87 CZ TYR A 5 -5.546 -6.870 2.213 1.00 0.00 C ATOM 88 OH TYR A 5 -6.475 -7.599 2.887 1.00 0.00 O ATOM 0 H TYR A 5 -4.753 -4.390 -1.126 1.00 0.00 H new ATOM 0 HA TYR A 5 -3.021 -2.411 0.234 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -2.219 -5.155 -0.753 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -1.763 -4.356 0.739 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -4.517 -3.675 1.784 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -2.985 -7.244 0.033 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -6.242 -5.039 3.039 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -4.718 -8.597 1.290 1.00 0.00 H new ATOM 0 HH TYR A 5 -6.368 -8.548 2.668 1.00 0.00 H new ATOM 98 N ALA A 6 -1.275 -2.119 -1.533 1.00 0.00 N ATOM 99 CA ALA A 6 -0.436 -1.697 -2.641 1.00 0.00 C ATOM 100 C ALA A 6 1.005 -1.538 -2.152 1.00 0.00 C ATOM 101 O ALA A 6 1.243 -1.361 -0.958 1.00 0.00 O ATOM 102 CB ALA A 6 -0.994 -0.406 -3.242 1.00 0.00 C ATOM 0 H ALA A 6 -0.967 -1.794 -0.617 1.00 0.00 H new ATOM 0 HA ALA A 6 -0.435 -2.449 -3.430 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -0.364 -0.090 -4.073 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -2.008 -0.581 -3.601 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -1.008 0.374 -2.480 1.00 0.00 H new ATOM 108 N TYR A 7 1.929 -1.606 -3.100 1.00 0.00 N ATOM 109 CA TYR A 7 3.340 -1.471 -2.780 1.00 0.00 C ATOM 110 C TYR A 7 3.917 -0.186 -3.377 1.00 0.00 C ATOM 111 O TYR A 7 3.622 0.159 -4.520 1.00 0.00 O ATOM 112 CB TYR A 7 4.034 -2.674 -3.422 1.00 0.00 C ATOM 113 CG TYR A 7 3.300 -4.000 -3.214 1.00 0.00 C ATOM 114 CD1 TYR A 7 3.065 -4.465 -1.936 1.00 0.00 C ATOM 115 CD2 TYR A 7 2.874 -4.731 -4.304 1.00 0.00 C ATOM 116 CE1 TYR A 7 2.375 -5.714 -1.740 1.00 0.00 C ATOM 117 CE2 TYR A 7 2.183 -5.980 -4.108 1.00 0.00 C ATOM 118 CZ TYR A 7 1.968 -6.409 -2.835 1.00 0.00 C ATOM 119 OH TYR A 7 1.316 -7.588 -2.650 1.00 0.00 O ATOM 0 H TYR A 7 1.728 -1.753 -4.089 1.00 0.00 H new ATOM 0 HA TYR A 7 3.487 -1.430 -1.701 1.00 0.00 H new ATOM 0 HB2 TYR A 7 4.138 -2.492 -4.492 1.00 0.00 H new ATOM 0 HB3 TYR A 7 5.041 -2.760 -3.014 1.00 0.00 H new ATOM 0 HD1 TYR A 7 3.398 -3.892 -1.083 1.00 0.00 H new ATOM 0 HD2 TYR A 7 3.059 -4.367 -5.304 1.00 0.00 H new ATOM 0 HE1 TYR A 7 2.185 -6.090 -0.745 1.00 0.00 H new ATOM 0 HE2 TYR A 7 1.844 -6.562 -4.952 1.00 0.00 H new ATOM 0 HH TYR A 7 1.084 -7.974 -3.521 1.00 0.00 H new ATOM 129 N VAL A 8 4.728 0.489 -2.576 1.00 0.00 N ATOM 130 CA VAL A 8 5.349 1.728 -3.010 1.00 0.00 C ATOM 131 C VAL A 8 6.865 1.624 -2.832 1.00 0.00 C ATOM 132 O VAL A 8 7.343 0.885 -1.973 1.00 0.00 O ATOM 133 CB VAL A 8 4.738 2.912 -2.257 1.00 0.00 C ATOM 134 CG1 VAL A 8 4.515 2.567 -0.783 1.00 0.00 C ATOM 135 CG2 VAL A 8 5.608 4.162 -2.403 1.00 0.00 C ATOM 0 H VAL A 8 4.969 0.201 -1.628 1.00 0.00 H new ATOM 0 HA VAL A 8 5.157 1.900 -4.069 1.00 0.00 H new ATOM 0 HB VAL A 8 3.766 3.127 -2.701 1.00 0.00 H new ATOM 0 HG11 VAL A 8 4.080 3.425 -0.270 1.00 0.00 H new ATOM 0 HG12 VAL A 8 3.837 1.717 -0.707 1.00 0.00 H new ATOM 0 HG13 VAL A 8 5.469 2.313 -0.320 1.00 0.00 H new ATOM 0 HG21 VAL A 8 5.151 4.989 -1.859 1.00 0.00 H new ATOM 0 HG22 VAL A 8 6.600 3.964 -1.997 1.00 0.00 H new ATOM 0 HG23 VAL A 8 5.693 4.425 -3.457 1.00 0.00 H new ATOM 145 N ARG A 9 7.579 2.376 -3.657 1.00 0.00 N ATOM 146 CA ARG A 9 9.031 2.377 -3.601 1.00 0.00 C ATOM 147 C ARG A 9 9.523 3.448 -2.626 1.00 0.00 C ATOM 148 O ARG A 9 9.460 4.640 -2.923 1.00 0.00 O ATOM 149 CB ARG A 9 9.635 2.639 -4.982 1.00 0.00 C ATOM 150 CG ARG A 9 11.029 3.259 -4.863 1.00 0.00 C ATOM 151 CD ARG A 9 11.834 3.048 -6.146 1.00 0.00 C ATOM 152 NE ARG A 9 11.608 4.176 -7.077 1.00 0.00 N ATOM 153 CZ ARG A 9 12.488 4.563 -8.026 1.00 0.00 C ATOM 154 NH1 ARG A 9 13.662 3.914 -8.177 1.00 0.00 N ATOM 155 NH2 ARG A 9 12.183 5.585 -8.803 1.00 0.00 N ATOM 0 H ARG A 9 7.179 2.989 -4.368 1.00 0.00 H new ATOM 0 HA ARG A 9 9.351 1.393 -3.258 1.00 0.00 H new ATOM 0 HB2 ARG A 9 9.695 1.704 -5.540 1.00 0.00 H new ATOM 0 HB3 ARG A 9 8.984 3.306 -5.547 1.00 0.00 H new ATOM 0 HG2 ARG A 9 10.940 4.326 -4.656 1.00 0.00 H new ATOM 0 HG3 ARG A 9 11.558 2.814 -4.020 1.00 0.00 H new ATOM 0 HD2 ARG A 9 12.895 2.967 -5.910 1.00 0.00 H new ATOM 0 HD3 ARG A 9 11.541 2.111 -6.619 1.00 0.00 H new ATOM 0 HE ARG A 9 10.733 4.694 -6.997 1.00 0.00 H new ATOM 0 HH11 ARG A 9 13.890 3.125 -7.572 1.00 0.00 H new ATOM 0 HH12 ARG A 9 14.321 4.213 -8.896 1.00 0.00 H new ATOM 0 HH21 ARG A 9 11.294 6.070 -8.682 1.00 0.00 H new ATOM 0 HH22 ARG A 9 12.836 5.890 -9.524 1.00 0.00 H new ATOM 169 N ILE A 10 10.003 2.985 -1.481 1.00 0.00 N ATOM 170 CA ILE A 10 10.506 3.889 -0.460 1.00 0.00 C ATOM 171 C ILE A 10 11.810 3.329 0.112 1.00 0.00 C ATOM 172 O ILE A 10 11.895 2.144 0.429 1.00 0.00 O ATOM 173 CB ILE A 10 9.433 4.152 0.598 1.00 0.00 C ATOM 174 CG1 ILE A 10 8.385 5.140 0.082 1.00 0.00 C ATOM 175 CG2 ILE A 10 10.062 4.618 1.913 1.00 0.00 C ATOM 176 CD1 ILE A 10 8.485 6.478 0.816 1.00 0.00 C ATOM 0 H ILE A 10 10.054 1.996 -1.238 1.00 0.00 H new ATOM 0 HA ILE A 10 10.739 4.862 -0.893 1.00 0.00 H new ATOM 0 HB ILE A 10 8.918 3.214 0.803 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.523 5.297 -0.988 1.00 0.00 H new ATOM 0 HG13 ILE A 10 7.388 4.721 0.216 1.00 0.00 H new ATOM 0 HG21 ILE A 10 9.277 4.798 2.648 1.00 0.00 H new ATOM 0 HG22 ILE A 10 10.739 3.849 2.285 1.00 0.00 H new ATOM 0 HG23 ILE A 10 10.619 5.540 1.744 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.729 7.162 0.430 1.00 0.00 H new ATOM 0 HD12 ILE A 10 8.322 6.321 1.882 1.00 0.00 H new ATOM 0 HD13 ILE A 10 9.475 6.906 0.659 1.00 0.00 H new ATOM 188 N ARG A 11 12.794 4.209 0.227 1.00 0.00 N ATOM 189 CA ARG A 11 14.090 3.818 0.756 1.00 0.00 C ATOM 190 C ARG A 11 14.742 2.777 -0.155 1.00 0.00 C ATOM 191 O ARG A 11 15.432 1.876 0.320 1.00 0.00 O ATOM 192 CB ARG A 11 13.958 3.240 2.166 1.00 0.00 C ATOM 193 CG ARG A 11 13.577 4.329 3.172 1.00 0.00 C ATOM 194 CD ARG A 11 12.854 3.731 4.380 1.00 0.00 C ATOM 195 NE ARG A 11 11.970 4.747 4.995 1.00 0.00 N ATOM 196 CZ ARG A 11 11.444 4.642 6.234 1.00 0.00 C ATOM 197 NH1 ARG A 11 11.709 3.564 7.002 1.00 0.00 N ATOM 198 NH2 ARG A 11 10.666 5.610 6.682 1.00 0.00 N ATOM 0 H ARG A 11 12.720 5.191 -0.037 1.00 0.00 H new ATOM 0 HA ARG A 11 14.714 4.711 0.799 1.00 0.00 H new ATOM 0 HB2 ARG A 11 13.202 2.454 2.172 1.00 0.00 H new ATOM 0 HB3 ARG A 11 14.900 2.779 2.463 1.00 0.00 H new ATOM 0 HG2 ARG A 11 14.474 4.853 3.503 1.00 0.00 H new ATOM 0 HG3 ARG A 11 12.937 5.067 2.689 1.00 0.00 H new ATOM 0 HD2 ARG A 11 12.267 2.866 4.071 1.00 0.00 H new ATOM 0 HD3 ARG A 11 13.581 3.379 5.112 1.00 0.00 H new ATOM 0 HE ARG A 11 11.744 5.578 4.449 1.00 0.00 H new ATOM 0 HH11 ARG A 11 12.311 2.821 6.647 1.00 0.00 H new ATOM 0 HH12 ARG A 11 11.307 3.493 7.937 1.00 0.00 H new ATOM 0 HH21 ARG A 11 10.471 6.421 6.094 1.00 0.00 H new ATOM 0 HH22 ARG A 11 10.260 5.547 7.616 1.00 0.00 H new ATOM 212 N GLY A 12 14.502 2.935 -1.449 1.00 0.00 N ATOM 213 CA GLY A 12 15.058 2.020 -2.431 1.00 0.00 C ATOM 214 C GLY A 12 14.522 0.602 -2.223 1.00 0.00 C ATOM 215 O GLY A 12 15.080 -0.360 -2.751 1.00 0.00 O ATOM 0 H GLY A 12 13.930 3.683 -1.840 1.00 0.00 H new ATOM 0 HA2 GLY A 12 14.809 2.363 -3.435 1.00 0.00 H new ATOM 0 HA3 GLY A 12 16.145 2.016 -2.356 1.00 0.00 H new ATOM 218 N VAL A 13 13.447 0.516 -1.453 1.00 0.00 N ATOM 219 CA VAL A 13 12.831 -0.768 -1.170 1.00 0.00 C ATOM 220 C VAL A 13 11.330 -0.683 -1.455 1.00 0.00 C ATOM 221 O VAL A 13 10.773 0.410 -1.547 1.00 0.00 O ATOM 222 CB VAL A 13 13.142 -1.193 0.267 1.00 0.00 C ATOM 223 CG1 VAL A 13 12.941 -2.698 0.450 1.00 0.00 C ATOM 224 CG2 VAL A 13 14.560 -0.777 0.666 1.00 0.00 C ATOM 0 H VAL A 13 12.987 1.315 -1.017 1.00 0.00 H new ATOM 0 HA VAL A 13 13.243 -1.540 -1.820 1.00 0.00 H new ATOM 0 HB VAL A 13 12.443 -0.680 0.927 1.00 0.00 H new ATOM 0 HG11 VAL A 13 13.169 -2.973 1.480 1.00 0.00 H new ATOM 0 HG12 VAL A 13 11.906 -2.957 0.226 1.00 0.00 H new ATOM 0 HG13 VAL A 13 13.605 -3.238 -0.225 1.00 0.00 H new ATOM 0 HG21 VAL A 13 14.756 -1.091 1.691 1.00 0.00 H new ATOM 0 HG22 VAL A 13 15.280 -1.250 -0.002 1.00 0.00 H new ATOM 0 HG23 VAL A 13 14.655 0.306 0.593 1.00 0.00 H new ATOM 234 N LEU A 14 10.718 -1.850 -1.588 1.00 0.00 N ATOM 235 CA LEU A 14 9.292 -1.921 -1.861 1.00 0.00 C ATOM 236 C LEU A 14 8.543 -2.227 -0.563 1.00 0.00 C ATOM 237 O LEU A 14 8.707 -3.301 0.014 1.00 0.00 O ATOM 238 CB LEU A 14 9.011 -2.921 -2.984 1.00 0.00 C ATOM 239 CG LEU A 14 7.765 -2.649 -3.829 1.00 0.00 C ATOM 240 CD1 LEU A 14 7.058 -1.373 -3.367 1.00 0.00 C ATOM 241 CD2 LEU A 14 8.110 -2.606 -5.319 1.00 0.00 C ATOM 0 H LEU A 14 11.183 -2.755 -1.512 1.00 0.00 H new ATOM 0 HA LEU A 14 8.925 -0.960 -2.222 1.00 0.00 H new ATOM 0 HB2 LEU A 14 9.876 -2.946 -3.646 1.00 0.00 H new ATOM 0 HB3 LEU A 14 8.918 -3.914 -2.544 1.00 0.00 H new ATOM 0 HG LEU A 14 7.068 -3.474 -3.685 1.00 0.00 H new ATOM 0 HD11 LEU A 14 6.176 -1.202 -3.984 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.757 -1.481 -2.325 1.00 0.00 H new ATOM 0 HD13 LEU A 14 7.737 -0.526 -3.463 1.00 0.00 H new ATOM 0 HD21 LEU A 14 7.206 -2.411 -5.896 1.00 0.00 H new ATOM 0 HD22 LEU A 14 8.835 -1.813 -5.502 1.00 0.00 H new ATOM 0 HD23 LEU A 14 8.535 -3.563 -5.622 1.00 0.00 H new ATOM 253 N VAL A 15 7.736 -1.265 -0.142 1.00 0.00 N ATOM 254 CA VAL A 15 6.961 -1.418 1.078 1.00 0.00 C ATOM 255 C VAL A 15 5.484 -1.589 0.720 1.00 0.00 C ATOM 256 O VAL A 15 4.991 -0.961 -0.216 1.00 0.00 O ATOM 257 CB VAL A 15 7.217 -0.234 2.013 1.00 0.00 C ATOM 258 CG1 VAL A 15 7.076 -0.652 3.478 1.00 0.00 C ATOM 259 CG2 VAL A 15 8.590 0.387 1.749 1.00 0.00 C ATOM 0 H VAL A 15 7.602 -0.376 -0.624 1.00 0.00 H new ATOM 0 HA VAL A 15 7.270 -2.313 1.618 1.00 0.00 H new ATOM 0 HB VAL A 15 6.462 0.525 1.807 1.00 0.00 H new ATOM 0 HG11 VAL A 15 7.263 0.208 4.121 1.00 0.00 H new ATOM 0 HG12 VAL A 15 6.067 -1.025 3.655 1.00 0.00 H new ATOM 0 HG13 VAL A 15 7.797 -1.437 3.703 1.00 0.00 H new ATOM 0 HG21 VAL A 15 8.746 1.226 2.427 1.00 0.00 H new ATOM 0 HG22 VAL A 15 9.365 -0.361 1.913 1.00 0.00 H new ATOM 0 HG23 VAL A 15 8.638 0.739 0.719 1.00 0.00 H new ATOM 269 N ARG A 16 4.818 -2.443 1.484 1.00 0.00 N ATOM 270 CA ARG A 16 3.406 -2.704 1.259 1.00 0.00 C ATOM 271 C ARG A 16 2.554 -1.894 2.237 1.00 0.00 C ATOM 272 O ARG A 16 2.968 -1.645 3.368 1.00 0.00 O ATOM 273 CB ARG A 16 3.088 -4.191 1.427 1.00 0.00 C ATOM 274 CG ARG A 16 4.299 -5.055 1.066 1.00 0.00 C ATOM 275 CD ARG A 16 3.893 -6.519 0.887 1.00 0.00 C ATOM 276 NE ARG A 16 4.693 -7.380 1.787 1.00 0.00 N ATOM 277 CZ ARG A 16 4.291 -8.590 2.232 1.00 0.00 C ATOM 278 NH1 ARG A 16 3.094 -9.093 1.862 1.00 0.00 N ATOM 279 NH2 ARG A 16 5.086 -9.273 3.034 1.00 0.00 N ATOM 0 H ARG A 16 5.230 -2.963 2.259 1.00 0.00 H new ATOM 0 HA ARG A 16 3.173 -2.407 0.237 1.00 0.00 H new ATOM 0 HB2 ARG A 16 2.790 -4.389 2.457 1.00 0.00 H new ATOM 0 HB3 ARG A 16 2.243 -4.460 0.793 1.00 0.00 H new ATOM 0 HG2 ARG A 16 4.754 -4.685 0.147 1.00 0.00 H new ATOM 0 HG3 ARG A 16 5.053 -4.976 1.849 1.00 0.00 H new ATOM 0 HD2 ARG A 16 2.832 -6.640 1.103 1.00 0.00 H new ATOM 0 HD3 ARG A 16 4.044 -6.823 -0.149 1.00 0.00 H new ATOM 0 HE ARG A 16 5.605 -7.038 2.090 1.00 0.00 H new ATOM 0 HH11 ARG A 16 2.486 -8.558 1.242 1.00 0.00 H new ATOM 0 HH12 ARG A 16 2.798 -10.008 2.203 1.00 0.00 H new ATOM 0 HH21 ARG A 16 5.989 -8.885 3.309 1.00 0.00 H new ATOM 0 HH22 ARG A 16 4.798 -10.188 3.379 1.00 0.00 H new ATOM 293 N TYR A 17 1.378 -1.505 1.766 1.00 0.00 N ATOM 294 CA TYR A 17 0.463 -0.728 2.585 1.00 0.00 C ATOM 295 C TYR A 17 -0.991 -1.009 2.201 1.00 0.00 C ATOM 296 O TYR A 17 -1.261 -1.537 1.124 1.00 0.00 O ATOM 297 CB TYR A 17 0.780 0.741 2.294 1.00 0.00 C ATOM 298 CG TYR A 17 0.649 1.125 0.818 1.00 0.00 C ATOM 299 CD1 TYR A 17 1.722 0.965 -0.034 1.00 0.00 C ATOM 300 CD2 TYR A 17 -0.543 1.631 0.341 1.00 0.00 C ATOM 301 CE1 TYR A 17 1.598 1.326 -1.423 1.00 0.00 C ATOM 302 CE2 TYR A 17 -0.666 1.993 -1.048 1.00 0.00 C ATOM 303 CZ TYR A 17 0.410 1.822 -1.861 1.00 0.00 C ATOM 304 OH TYR A 17 0.293 2.164 -3.172 1.00 0.00 O ATOM 0 H TYR A 17 1.038 -1.714 0.827 1.00 0.00 H new ATOM 0 HA TYR A 17 0.582 -0.981 3.639 1.00 0.00 H new ATOM 0 HB2 TYR A 17 0.112 1.370 2.883 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.796 0.956 2.626 1.00 0.00 H new ATOM 0 HD1 TYR A 17 2.655 0.569 0.340 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -1.383 1.756 1.008 1.00 0.00 H new ATOM 0 HE1 TYR A 17 2.430 1.205 -2.101 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -1.592 2.391 -1.435 1.00 0.00 H new ATOM 0 HH TYR A 17 -0.611 2.502 -3.342 1.00 0.00 H new ATOM 314 N ARG A 18 -1.889 -0.644 3.104 1.00 0.00 N ATOM 315 CA ARG A 18 -3.308 -0.851 2.874 1.00 0.00 C ATOM 316 C ARG A 18 -4.032 0.494 2.778 1.00 0.00 C ATOM 317 O ARG A 18 -3.888 1.344 3.655 1.00 0.00 O ATOM 318 CB ARG A 18 -3.934 -1.680 3.997 1.00 0.00 C ATOM 319 CG ARG A 18 -3.024 -2.845 4.391 1.00 0.00 C ATOM 320 CD ARG A 18 -3.832 -3.988 5.008 1.00 0.00 C ATOM 321 NE ARG A 18 -4.795 -3.451 5.996 1.00 0.00 N ATOM 322 CZ ARG A 18 -5.419 -4.200 6.930 1.00 0.00 C ATOM 323 NH1 ARG A 18 -5.185 -5.527 7.012 1.00 0.00 N ATOM 324 NH2 ARG A 18 -6.260 -3.615 7.762 1.00 0.00 N ATOM 0 H ARG A 18 -1.661 -0.206 3.997 1.00 0.00 H new ATOM 0 HA ARG A 18 -3.415 -1.394 1.935 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -4.115 -1.046 4.865 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -4.902 -2.063 3.675 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -2.489 -3.206 3.513 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -2.273 -2.500 5.102 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -4.364 -4.531 4.227 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -3.162 -4.699 5.491 1.00 0.00 H new ATOM 0 HE ARG A 18 -5.000 -2.452 5.969 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -4.533 -5.971 6.365 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -5.660 -6.086 7.721 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -6.430 -2.612 7.693 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -6.740 -4.166 8.474 1.00 0.00 H new ATOM 338 N ARG A 19 -4.794 0.645 1.705 1.00 0.00 N ATOM 339 CA ARG A 19 -5.541 1.872 1.484 1.00 0.00 C ATOM 340 C ARG A 19 -7.036 1.570 1.372 1.00 0.00 C ATOM 341 O ARG A 19 -7.428 0.425 1.150 1.00 0.00 O ATOM 342 CB ARG A 19 -5.073 2.578 0.209 1.00 0.00 C ATOM 343 CG ARG A 19 -3.763 3.330 0.449 1.00 0.00 C ATOM 344 CD ARG A 19 -3.828 4.744 -0.132 1.00 0.00 C ATOM 345 NE ARG A 19 -4.812 5.555 0.620 1.00 0.00 N ATOM 346 CZ ARG A 19 -4.514 6.280 1.719 1.00 0.00 C ATOM 347 NH1 ARG A 19 -3.254 6.302 2.204 1.00 0.00 N ATOM 348 NH2 ARG A 19 -5.472 6.967 2.312 1.00 0.00 N ATOM 0 H ARG A 19 -4.910 -0.062 0.979 1.00 0.00 H new ATOM 0 HA ARG A 19 -5.363 2.528 2.336 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -4.936 1.846 -0.587 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -5.840 3.275 -0.128 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -3.560 3.382 1.519 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -2.937 2.783 -0.006 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -2.845 5.212 -0.083 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -4.108 4.701 -1.185 1.00 0.00 H new ATOM 0 HE ARG A 19 -5.776 5.567 0.287 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -2.519 5.768 1.739 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -3.037 6.852 3.035 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -6.421 6.945 1.939 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -5.263 7.520 3.143 1.00 0.00 H new ATOM 362 N CYS A 20 -7.832 2.618 1.531 1.00 0.00 N ATOM 363 CA CYS A 20 -9.276 2.479 1.451 1.00 0.00 C ATOM 364 C CYS A 20 -9.798 3.478 0.416 1.00 0.00 C ATOM 365 O CYS A 20 -9.101 4.426 0.057 1.00 0.00 O ATOM 366 CB CYS A 20 -9.940 2.673 2.816 1.00 0.00 C ATOM 367 SG CYS A 20 -9.703 1.288 3.988 1.00 0.00 S ATOM 0 H CYS A 20 -7.504 3.566 1.715 1.00 0.00 H new ATOM 0 HA CYS A 20 -9.529 1.466 1.138 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -9.549 3.584 3.268 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -11.009 2.825 2.666 1.00 0.00 H new ATOM 372 N TRP A 21 -11.019 3.231 -0.034 1.00 0.00 N ATOM 373 CA TRP A 21 -11.642 4.097 -1.021 1.00 0.00 C ATOM 374 C TRP A 21 -11.897 5.455 -0.365 1.00 0.00 C ATOM 375 O TRP A 21 -11.614 5.651 0.815 1.00 0.00 O ATOM 376 CB TRP A 21 -12.912 3.458 -1.587 1.00 0.00 C ATOM 377 CG TRP A 21 -14.200 3.924 -0.904 1.00 0.00 C ATOM 378 CD1 TRP A 21 -15.369 4.241 -1.477 1.00 0.00 C ATOM 379 CD2 TRP A 21 -14.402 4.112 0.512 1.00 0.00 C ATOM 380 NE1 TRP A 21 -16.307 4.618 -0.537 1.00 0.00 N ATOM 381 CE2 TRP A 21 -15.700 4.538 0.711 1.00 0.00 C ATOM 382 CE3 TRP A 21 -13.518 3.929 1.590 1.00 0.00 C ATOM 383 CZ2 TRP A 21 -16.230 4.816 1.977 1.00 0.00 C ATOM 384 CZ3 TRP A 21 -14.063 4.212 2.848 1.00 0.00 C ATOM 385 CH2 TRP A 21 -15.367 4.641 3.065 1.00 0.00 C ATOM 386 OXT TRP A 21 -12.391 6.375 -1.010 1.00 0.00 O ATOM 0 H TRP A 21 -11.594 2.444 0.266 1.00 0.00 H new ATOM 0 HA TRP A 21 -10.983 4.243 -1.877 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -12.976 3.682 -2.652 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -12.834 2.375 -1.493 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -15.554 4.206 -2.540 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -17.268 4.903 -0.724 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -12.499 3.596 1.458 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -17.250 5.148 2.107 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -13.425 4.088 3.711 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -15.713 4.838 4.069 1.00 0.00 H new TER 397 TRP A 21