USER MOD reduce.3.24.130724 H: found=0, std=0, add=383, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 374 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 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc= -0.107 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : B 35 TYR OH : rot 180:sc= 0 USER MOD Single : B 37 TYR OH : rot 180:sc= -1.74! USER MOD Single : B 47 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 24 N TRP A 2 8.228 -5.089 3.874 1.00 0.00 N ATOM 25 CA TRP A 2 7.997 -4.050 4.864 1.00 0.00 C ATOM 26 C TRP A 2 8.167 -4.674 6.251 1.00 0.00 C ATOM 27 O TRP A 2 7.563 -5.703 6.551 1.00 0.00 O ATOM 28 CB TRP A 2 6.628 -3.397 4.665 1.00 0.00 C ATOM 29 CG TRP A 2 6.201 -3.281 3.201 1.00 0.00 C ATOM 30 CD1 TRP A 2 5.045 -3.669 2.645 1.00 0.00 C ATOM 31 CD2 TRP A 2 6.977 -2.720 2.121 1.00 0.00 C ATOM 32 NE1 TRP A 2 5.019 -3.401 1.292 1.00 0.00 N ATOM 33 CE2 TRP A 2 6.231 -2.806 0.963 1.00 0.00 C ATOM 34 CE3 TRP A 2 8.266 -2.160 2.122 1.00 0.00 C ATOM 35 CZ2 TRP A 2 6.689 -2.350 -0.279 1.00 0.00 C ATOM 36 CZ3 TRP A 2 8.709 -1.709 0.873 1.00 0.00 C ATOM 37 CH2 TRP A 2 7.971 -1.788 -0.302 1.00 0.00 C ATOM 0 HA TRP A 2 8.722 -3.243 4.754 1.00 0.00 H new ATOM 0 HB2 TRP A 2 5.879 -3.975 5.207 1.00 0.00 H new ATOM 0 HB3 TRP A 2 6.644 -2.401 5.108 1.00 0.00 H new ATOM 0 HD1 TRP A 2 4.235 -4.133 3.188 1.00 0.00 H new ATOM 0 HE1 TRP A 2 4.252 -3.602 0.651 1.00 0.00 H new ATOM 0 HE3 TRP A 2 8.867 -2.084 3.016 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 6.086 -2.428 -1.171 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 9.694 -1.269 0.819 1.00 0.00 H new ATOM 0 HH2 TRP A 2 8.385 -1.418 -1.228 1.00 0.00 H new ATOM 48 N CYS A 3 8.991 -4.025 7.060 1.00 0.00 N ATOM 49 CA CYS A 3 9.247 -4.503 8.408 1.00 0.00 C ATOM 50 C CYS A 3 9.526 -3.292 9.302 1.00 0.00 C ATOM 51 O CYS A 3 9.897 -2.227 8.812 1.00 0.00 O ATOM 52 CB CYS A 3 10.395 -5.513 8.441 1.00 0.00 C ATOM 53 SG CYS A 3 9.888 -7.259 8.233 1.00 0.00 S ATOM 0 H CYS A 3 9.490 -3.172 6.808 1.00 0.00 H new ATOM 0 HA CYS A 3 8.372 -5.035 8.781 1.00 0.00 H new ATOM 0 HB2 CYS A 3 11.106 -5.260 7.654 1.00 0.00 H new ATOM 0 HB3 CYS A 3 10.921 -5.413 9.390 1.00 0.00 H new ATOM 58 N VAL A 4 9.336 -3.497 10.597 1.00 0.00 N ATOM 59 CA VAL A 4 9.562 -2.436 11.564 1.00 0.00 C ATOM 60 C VAL A 4 10.119 -3.039 12.855 1.00 0.00 C ATOM 61 O VAL A 4 9.496 -3.913 13.455 1.00 0.00 O ATOM 62 CB VAL A 4 8.272 -1.643 11.782 1.00 0.00 C ATOM 63 CG1 VAL A 4 7.540 -1.413 10.458 1.00 0.00 C ATOM 64 CG2 VAL A 4 7.365 -2.341 12.797 1.00 0.00 C ATOM 0 H VAL A 4 9.028 -4.382 10.999 1.00 0.00 H new ATOM 0 HA VAL A 4 10.302 -1.729 11.190 1.00 0.00 H new ATOM 0 HB VAL A 4 8.542 -0.668 12.189 1.00 0.00 H new ATOM 0 HG11 VAL A 4 6.626 -0.847 10.641 1.00 0.00 H new ATOM 0 HG12 VAL A 4 8.183 -0.854 9.779 1.00 0.00 H new ATOM 0 HG13 VAL A 4 7.288 -2.374 10.010 1.00 0.00 H new ATOM 0 HG21 VAL A 4 6.455 -1.757 12.934 1.00 0.00 H new ATOM 0 HG22 VAL A 4 7.107 -3.335 12.431 1.00 0.00 H new ATOM 0 HG23 VAL A 4 7.886 -2.429 13.750 1.00 0.00 H new ATOM 74 N TYR A 5 11.287 -2.548 13.244 1.00 0.00 N ATOM 75 CA TYR A 5 11.934 -3.027 14.454 1.00 0.00 C ATOM 76 C TYR A 5 12.001 -1.926 15.513 1.00 0.00 C ATOM 77 O TYR A 5 12.218 -0.759 15.189 1.00 0.00 O ATOM 78 CB TYR A 5 13.358 -3.412 14.045 1.00 0.00 C ATOM 79 CG TYR A 5 13.481 -4.826 13.475 1.00 0.00 C ATOM 80 CD1 TYR A 5 12.950 -5.897 14.164 1.00 0.00 C ATOM 81 CD2 TYR A 5 14.123 -5.031 12.270 1.00 0.00 C ATOM 82 CE1 TYR A 5 13.065 -7.228 13.627 1.00 0.00 C ATOM 83 CE2 TYR A 5 14.239 -6.362 11.733 1.00 0.00 C ATOM 84 CZ TYR A 5 13.704 -7.395 12.438 1.00 0.00 C ATOM 85 OH TYR A 5 13.814 -8.652 11.931 1.00 0.00 O ATOM 0 H TYR A 5 11.802 -1.824 12.743 1.00 0.00 H new ATOM 0 HA TYR A 5 11.380 -3.863 14.881 1.00 0.00 H new ATOM 0 HB2 TYR A 5 13.717 -2.699 13.302 1.00 0.00 H new ATOM 0 HB3 TYR A 5 14.011 -3.323 14.913 1.00 0.00 H new ATOM 0 HD1 TYR A 5 12.448 -5.737 15.107 1.00 0.00 H new ATOM 0 HD2 TYR A 5 14.538 -4.193 11.730 1.00 0.00 H new ATOM 0 HE1 TYR A 5 12.653 -8.075 14.156 1.00 0.00 H new ATOM 0 HE2 TYR A 5 14.739 -6.536 10.792 1.00 0.00 H new ATOM 0 HH TYR A 5 14.293 -8.619 11.077 1.00 0.00 H new ATOM 95 N ALA A 6 11.809 -2.335 16.759 1.00 0.00 N ATOM 96 CA ALA A 6 11.844 -1.398 17.869 1.00 0.00 C ATOM 97 C ALA A 6 12.631 -2.014 19.027 1.00 0.00 C ATOM 98 O ALA A 6 12.518 -3.210 19.292 1.00 0.00 O ATOM 99 CB ALA A 6 10.415 -1.025 18.268 1.00 0.00 C ATOM 0 H ALA A 6 11.629 -3.303 17.024 1.00 0.00 H new ATOM 0 HA ALA A 6 12.352 -0.478 17.578 1.00 0.00 H new ATOM 0 HB1 ALA A 6 10.441 -0.322 19.101 1.00 0.00 H new ATOM 0 HB2 ALA A 6 9.909 -0.564 17.420 1.00 0.00 H new ATOM 0 HB3 ALA A 6 9.875 -1.923 18.568 1.00 0.00 H new ATOM 105 N TYR A 7 13.411 -1.170 19.686 1.00 0.00 N ATOM 106 CA TYR A 7 14.217 -1.617 20.809 1.00 0.00 C ATOM 107 C TYR A 7 14.232 -0.569 21.924 1.00 0.00 C ATOM 108 O TYR A 7 15.050 0.349 21.907 1.00 0.00 O ATOM 109 CB TYR A 7 15.637 -1.788 20.268 1.00 0.00 C ATOM 110 CG TYR A 7 16.677 -2.116 21.341 1.00 0.00 C ATOM 111 CD1 TYR A 7 16.272 -2.582 22.575 1.00 0.00 C ATOM 112 CD2 TYR A 7 18.021 -1.945 21.075 1.00 0.00 C ATOM 113 CE1 TYR A 7 17.251 -2.890 23.585 1.00 0.00 C ATOM 114 CE2 TYR A 7 19.000 -2.253 22.085 1.00 0.00 C ATOM 115 CZ TYR A 7 18.566 -2.710 23.291 1.00 0.00 C ATOM 116 OH TYR A 7 19.491 -3.001 24.245 1.00 0.00 O ATOM 0 H TYR A 7 13.502 -0.179 19.464 1.00 0.00 H new ATOM 0 HA TYR A 7 13.815 -2.540 21.226 1.00 0.00 H new ATOM 0 HB2 TYR A 7 15.637 -2.582 19.522 1.00 0.00 H new ATOM 0 HB3 TYR A 7 15.933 -0.871 19.758 1.00 0.00 H new ATOM 0 HD1 TYR A 7 15.221 -2.716 22.783 1.00 0.00 H new ATOM 0 HD2 TYR A 7 18.338 -1.580 20.109 1.00 0.00 H new ATOM 0 HE1 TYR A 7 16.947 -3.256 24.555 1.00 0.00 H new ATOM 0 HE2 TYR A 7 20.054 -2.124 21.890 1.00 0.00 H new ATOM 0 HH TYR A 7 20.389 -2.825 23.894 1.00 0.00 H new ATOM 126 N VAL A 8 13.317 -0.741 22.867 1.00 0.00 N ATOM 127 CA VAL A 8 13.215 0.178 23.987 1.00 0.00 C ATOM 128 C VAL A 8 13.908 -0.433 25.207 1.00 0.00 C ATOM 129 O VAL A 8 13.589 -1.549 25.613 1.00 0.00 O ATOM 130 CB VAL A 8 11.747 0.526 24.246 1.00 0.00 C ATOM 131 CG1 VAL A 8 11.625 1.835 25.029 1.00 0.00 C ATOM 132 CG2 VAL A 8 10.961 0.595 22.936 1.00 0.00 C ATOM 0 H VAL A 8 12.640 -1.504 22.878 1.00 0.00 H new ATOM 0 HA VAL A 8 13.723 1.115 23.760 1.00 0.00 H new ATOM 0 HB VAL A 8 11.315 -0.269 24.853 1.00 0.00 H new ATOM 0 HG11 VAL A 8 10.572 2.060 25.200 1.00 0.00 H new ATOM 0 HG12 VAL A 8 12.135 1.735 25.987 1.00 0.00 H new ATOM 0 HG13 VAL A 8 12.081 2.644 24.458 1.00 0.00 H new ATOM 0 HG21 VAL A 8 9.921 0.844 23.148 1.00 0.00 H new ATOM 0 HG22 VAL A 8 11.393 1.361 22.292 1.00 0.00 H new ATOM 0 HG23 VAL A 8 11.007 -0.371 22.432 1.00 0.00 H new ATOM 142 N ARG A 9 14.845 0.326 25.757 1.00 0.00 N ATOM 143 CA ARG A 9 15.586 -0.126 26.921 1.00 0.00 C ATOM 144 C ARG A 9 15.821 1.038 27.886 1.00 0.00 C ATOM 145 O ARG A 9 16.312 2.092 27.485 1.00 0.00 O ATOM 146 CB ARG A 9 16.935 -0.724 26.517 1.00 0.00 C ATOM 147 CG ARG A 9 17.796 -1.017 27.748 1.00 0.00 C ATOM 148 CD ARG A 9 19.050 -1.805 27.365 1.00 0.00 C ATOM 149 NE ARG A 9 19.561 -2.546 28.540 1.00 0.00 N ATOM 150 CZ ARG A 9 20.277 -1.984 29.537 1.00 0.00 C ATOM 151 NH1 ARG A 9 20.573 -0.667 29.509 1.00 0.00 N ATOM 152 NH2 ARG A 9 20.683 -2.741 30.539 1.00 0.00 N ATOM 0 H ARG A 9 15.107 1.251 25.417 1.00 0.00 H new ATOM 0 HA ARG A 9 14.992 -0.896 27.413 1.00 0.00 H new ATOM 0 HB2 ARG A 9 16.775 -1.643 25.953 1.00 0.00 H new ATOM 0 HB3 ARG A 9 17.460 -0.033 25.858 1.00 0.00 H new ATOM 0 HG2 ARG A 9 18.083 -0.081 28.227 1.00 0.00 H new ATOM 0 HG3 ARG A 9 17.215 -1.583 28.476 1.00 0.00 H new ATOM 0 HD2 ARG A 9 18.820 -2.501 26.558 1.00 0.00 H new ATOM 0 HD3 ARG A 9 19.816 -1.126 26.992 1.00 0.00 H new ATOM 0 HE ARG A 9 19.359 -3.544 28.600 1.00 0.00 H new ATOM 0 HH11 ARG A 9 20.255 -0.089 28.731 1.00 0.00 H new ATOM 0 HH12 ARG A 9 21.114 -0.250 30.266 1.00 0.00 H new ATOM 0 HH21 ARG A 9 20.455 -3.735 30.552 1.00 0.00 H new ATOM 0 HH22 ARG A 9 21.225 -2.332 31.300 1.00 0.00 H new ATOM 165 N ILE A 10 15.459 0.808 29.140 1.00 0.00 N ATOM 166 CA ILE A 10 15.624 1.824 30.165 1.00 0.00 C ATOM 167 C ILE A 10 15.845 1.147 31.518 1.00 0.00 C ATOM 168 O ILE A 10 15.396 0.022 31.734 1.00 0.00 O ATOM 169 CB ILE A 10 14.442 2.797 30.150 1.00 0.00 C ATOM 170 CG1 ILE A 10 13.834 2.899 28.750 1.00 0.00 C ATOM 171 CG2 ILE A 10 14.852 4.165 30.699 1.00 0.00 C ATOM 172 CD1 ILE A 10 12.581 3.778 28.760 1.00 0.00 C ATOM 0 H ILE A 10 15.052 -0.067 29.469 1.00 0.00 H new ATOM 0 HA ILE A 10 16.508 2.429 29.963 1.00 0.00 H new ATOM 0 HB ILE A 10 13.667 2.405 30.809 1.00 0.00 H new ATOM 0 HG12 ILE A 10 14.568 3.314 28.060 1.00 0.00 H new ATOM 0 HG13 ILE A 10 13.581 1.903 28.386 1.00 0.00 H new ATOM 0 HG21 ILE A 10 13.995 4.838 30.677 1.00 0.00 H new ATOM 0 HG22 ILE A 10 15.201 4.055 31.726 1.00 0.00 H new ATOM 0 HG23 ILE A 10 15.653 4.578 30.086 1.00 0.00 H new ATOM 0 HD11 ILE A 10 12.168 3.834 27.753 1.00 0.00 H new ATOM 0 HD12 ILE A 10 11.840 3.347 29.433 1.00 0.00 H new ATOM 0 HD13 ILE A 10 12.842 4.780 29.102 1.00 0.00 H new ATOM 184 N ARG A 11 16.538 1.859 32.395 1.00 0.00 N ATOM 185 CA ARG A 11 16.825 1.340 33.721 1.00 0.00 C ATOM 186 C ARG A 11 17.490 -0.034 33.621 1.00 0.00 C ATOM 187 O ARG A 11 18.716 -0.134 33.581 1.00 0.00 O ATOM 188 CB ARG A 11 15.547 1.221 34.554 1.00 0.00 C ATOM 189 CG ARG A 11 15.045 2.600 34.988 1.00 0.00 C ATOM 190 CD ARG A 11 16.176 3.428 35.599 1.00 0.00 C ATOM 191 NE ARG A 11 15.655 4.252 36.713 1.00 0.00 N ATOM 192 CZ ARG A 11 16.401 5.130 37.417 1.00 0.00 C ATOM 193 NH1 ARG A 11 17.708 5.306 37.129 1.00 0.00 N ATOM 194 NH2 ARG A 11 15.832 5.815 38.392 1.00 0.00 N ATOM 0 H ARG A 11 16.909 2.791 32.213 1.00 0.00 H new ATOM 0 HA ARG A 11 17.501 2.040 34.212 1.00 0.00 H new ATOM 0 HB2 ARG A 11 14.776 0.716 33.973 1.00 0.00 H new ATOM 0 HB3 ARG A 11 15.738 0.606 35.434 1.00 0.00 H new ATOM 0 HG2 ARG A 11 14.628 3.126 34.129 1.00 0.00 H new ATOM 0 HG3 ARG A 11 14.240 2.486 35.714 1.00 0.00 H new ATOM 0 HD2 ARG A 11 16.965 2.769 35.961 1.00 0.00 H new ATOM 0 HD3 ARG A 11 16.620 4.070 34.838 1.00 0.00 H new ATOM 0 HE ARG A 11 14.672 4.150 36.964 1.00 0.00 H new ATOM 0 HH11 ARG A 11 18.140 4.773 36.374 1.00 0.00 H new ATOM 0 HH12 ARG A 11 18.264 5.972 37.666 1.00 0.00 H new ATOM 0 HH21 ARG A 11 14.844 5.677 38.603 1.00 0.00 H new ATOM 0 HH22 ARG A 11 16.381 6.482 38.934 1.00 0.00 H new ATOM 207 N GLY A 12 16.653 -1.060 33.584 1.00 0.00 N ATOM 208 CA GLY A 12 17.144 -2.425 33.490 1.00 0.00 C ATOM 209 C GLY A 12 16.096 -3.343 32.858 1.00 0.00 C ATOM 210 O GLY A 12 16.135 -4.558 33.046 1.00 0.00 O ATOM 0 H GLY A 12 15.637 -0.974 33.617 1.00 0.00 H new ATOM 0 HA2 GLY A 12 18.057 -2.446 32.895 1.00 0.00 H new ATOM 0 HA3 GLY A 12 17.402 -2.792 34.484 1.00 0.00 H new ATOM 214 N VAL A 13 15.182 -2.726 32.122 1.00 0.00 N ATOM 215 CA VAL A 13 14.125 -3.473 31.462 1.00 0.00 C ATOM 216 C VAL A 13 14.333 -3.411 29.947 1.00 0.00 C ATOM 217 O VAL A 13 14.410 -2.327 29.371 1.00 0.00 O ATOM 218 CB VAL A 13 12.758 -2.943 31.900 1.00 0.00 C ATOM 219 CG1 VAL A 13 11.628 -3.797 31.321 1.00 0.00 C ATOM 220 CG2 VAL A 13 12.663 -2.867 33.425 1.00 0.00 C ATOM 0 H VAL A 13 15.152 -1.718 31.969 1.00 0.00 H new ATOM 0 HA VAL A 13 14.160 -4.523 31.753 1.00 0.00 H new ATOM 0 HB VAL A 13 12.648 -1.932 31.507 1.00 0.00 H new ATOM 0 HG11 VAL A 13 10.667 -3.399 31.647 1.00 0.00 H new ATOM 0 HG12 VAL A 13 11.678 -3.777 30.232 1.00 0.00 H new ATOM 0 HG13 VAL A 13 11.733 -4.824 31.670 1.00 0.00 H new ATOM 0 HG21 VAL A 13 11.682 -2.487 33.710 1.00 0.00 H new ATOM 0 HG22 VAL A 13 12.804 -3.861 33.848 1.00 0.00 H new ATOM 0 HG23 VAL A 13 13.435 -2.198 33.805 1.00 0.00 H new ATOM 230 N LEU A 14 14.418 -4.589 29.345 1.00 0.00 N ATOM 231 CA LEU A 14 14.615 -4.682 27.909 1.00 0.00 C ATOM 232 C LEU A 14 13.278 -4.995 27.234 1.00 0.00 C ATOM 233 O LEU A 14 12.682 -6.042 27.484 1.00 0.00 O ATOM 234 CB LEU A 14 15.719 -5.691 27.584 1.00 0.00 C ATOM 235 CG LEU A 14 15.865 -6.073 26.110 1.00 0.00 C ATOM 236 CD1 LEU A 14 15.345 -4.959 25.200 1.00 0.00 C ATOM 237 CD2 LEU A 14 17.311 -6.452 25.783 1.00 0.00 C ATOM 0 H LEU A 14 14.354 -5.486 29.826 1.00 0.00 H new ATOM 0 HA LEU A 14 14.959 -3.728 27.509 1.00 0.00 H new ATOM 0 HB2 LEU A 14 16.669 -5.284 27.929 1.00 0.00 H new ATOM 0 HB3 LEU A 14 15.534 -6.599 28.158 1.00 0.00 H new ATOM 0 HG LEU A 14 15.251 -6.954 25.923 1.00 0.00 H new ATOM 0 HD11 LEU A 14 15.461 -5.257 24.158 1.00 0.00 H new ATOM 0 HD12 LEU A 14 14.291 -4.779 25.411 1.00 0.00 H new ATOM 0 HD13 LEU A 14 15.912 -4.046 25.382 1.00 0.00 H new ATOM 0 HD21 LEU A 14 17.388 -6.719 24.729 1.00 0.00 H new ATOM 0 HD22 LEU A 14 17.965 -5.605 25.991 1.00 0.00 H new ATOM 0 HD23 LEU A 14 17.612 -7.302 26.396 1.00 0.00 H new ATOM 249 N VAL A 15 12.845 -4.069 26.392 1.00 0.00 N ATOM 250 CA VAL A 15 11.590 -4.233 25.679 1.00 0.00 C ATOM 251 C VAL A 15 11.820 -3.987 24.186 1.00 0.00 C ATOM 252 O VAL A 15 11.863 -2.840 23.742 1.00 0.00 O ATOM 253 CB VAL A 15 10.524 -3.314 26.279 1.00 0.00 C ATOM 254 CG1 VAL A 15 9.118 -3.779 25.892 1.00 0.00 C ATOM 255 CG2 VAL A 15 10.672 -3.222 27.799 1.00 0.00 C ATOM 0 H VAL A 15 13.341 -3.202 26.187 1.00 0.00 H new ATOM 0 HA VAL A 15 11.220 -5.253 25.787 1.00 0.00 H new ATOM 0 HB VAL A 15 10.672 -2.316 25.867 1.00 0.00 H new ATOM 0 HG11 VAL A 15 8.379 -3.109 26.331 1.00 0.00 H new ATOM 0 HG12 VAL A 15 9.017 -3.769 24.807 1.00 0.00 H new ATOM 0 HG13 VAL A 15 8.955 -4.791 26.262 1.00 0.00 H new ATOM 0 HG21 VAL A 15 9.902 -2.563 28.200 1.00 0.00 H new ATOM 0 HG22 VAL A 15 10.563 -4.215 28.236 1.00 0.00 H new ATOM 0 HG23 VAL A 15 11.656 -2.823 28.045 1.00 0.00 H new ATOM 265 N ARG A 16 11.961 -5.081 23.454 1.00 0.00 N ATOM 266 CA ARG A 16 12.185 -4.999 22.021 1.00 0.00 C ATOM 267 C ARG A 16 10.910 -5.370 21.261 1.00 0.00 C ATOM 268 O ARG A 16 10.384 -6.470 21.425 1.00 0.00 O ATOM 269 CB ARG A 16 13.319 -5.930 21.586 1.00 0.00 C ATOM 270 CG ARG A 16 14.583 -5.676 22.409 1.00 0.00 C ATOM 271 CD ARG A 16 15.836 -6.075 21.626 1.00 0.00 C ATOM 272 NE ARG A 16 15.790 -5.493 20.266 1.00 0.00 N ATOM 273 CZ ARG A 16 16.488 -5.971 19.214 1.00 0.00 C ATOM 274 NH1 ARG A 16 17.294 -7.044 19.357 1.00 0.00 N ATOM 275 NH2 ARG A 16 16.372 -5.372 18.043 1.00 0.00 N ATOM 0 H ARG A 16 11.925 -6.030 23.826 1.00 0.00 H new ATOM 0 HA ARG A 16 12.464 -3.971 21.788 1.00 0.00 H new ATOM 0 HB2 ARG A 16 13.007 -6.968 21.703 1.00 0.00 H new ATOM 0 HB3 ARG A 16 13.533 -5.779 20.528 1.00 0.00 H new ATOM 0 HG2 ARG A 16 14.639 -4.622 22.680 1.00 0.00 H new ATOM 0 HG3 ARG A 16 14.535 -6.242 23.339 1.00 0.00 H new ATOM 0 HD2 ARG A 16 16.727 -5.728 22.149 1.00 0.00 H new ATOM 0 HD3 ARG A 16 15.905 -7.161 21.564 1.00 0.00 H new ATOM 0 HE ARG A 16 15.193 -4.680 20.114 1.00 0.00 H new ATOM 0 HH11 ARG A 16 17.379 -7.500 20.265 1.00 0.00 H new ATOM 0 HH12 ARG A 16 17.818 -7.399 18.557 1.00 0.00 H new ATOM 0 HH21 ARG A 16 15.762 -4.561 17.943 1.00 0.00 H new ATOM 0 HH22 ARG A 16 16.893 -5.721 17.238 1.00 0.00 H new ATOM 288 N TYR A 17 10.449 -4.432 20.447 1.00 0.00 N ATOM 289 CA TYR A 17 9.246 -4.646 19.663 1.00 0.00 C ATOM 290 C TYR A 17 9.590 -4.964 18.206 1.00 0.00 C ATOM 291 O TYR A 17 10.664 -4.605 17.726 1.00 0.00 O ATOM 292 CB TYR A 17 8.468 -3.330 19.715 1.00 0.00 C ATOM 293 CG TYR A 17 6.950 -3.500 19.632 1.00 0.00 C ATOM 294 CD1 TYR A 17 6.321 -3.498 18.403 1.00 0.00 C ATOM 295 CD2 TYR A 17 6.209 -3.656 20.786 1.00 0.00 C ATOM 296 CE1 TYR A 17 4.892 -3.659 18.325 1.00 0.00 C ATOM 297 CE2 TYR A 17 4.780 -3.816 20.708 1.00 0.00 C ATOM 298 CZ TYR A 17 4.192 -3.810 19.481 1.00 0.00 C ATOM 299 OH TYR A 17 2.843 -3.961 19.407 1.00 0.00 O ATOM 0 H TYR A 17 10.888 -3.521 20.314 1.00 0.00 H new ATOM 0 HA TYR A 17 8.674 -5.485 20.060 1.00 0.00 H new ATOM 0 HB2 TYR A 17 8.715 -2.810 20.641 1.00 0.00 H new ATOM 0 HB3 TYR A 17 8.797 -2.693 18.894 1.00 0.00 H new ATOM 0 HD1 TYR A 17 6.901 -3.376 17.500 1.00 0.00 H new ATOM 0 HD2 TYR A 17 6.701 -3.658 21.747 1.00 0.00 H new ATOM 0 HE1 TYR A 17 4.388 -3.660 17.370 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.188 -3.938 21.603 1.00 0.00 H new ATOM 0 HH TYR A 17 2.475 -4.059 20.310 1.00 0.00 H new ATOM 309 N ARG A 18 8.659 -5.635 17.544 1.00 0.00 N ATOM 310 CA ARG A 18 8.850 -6.005 16.152 1.00 0.00 C ATOM 311 C ARG A 18 7.500 -6.101 15.438 1.00 0.00 C ATOM 312 O ARG A 18 6.458 -6.205 16.083 1.00 0.00 O ATOM 313 CB ARG A 18 9.577 -7.346 16.034 1.00 0.00 C ATOM 314 CG ARG A 18 9.136 -8.308 17.139 1.00 0.00 C ATOM 315 CD ARG A 18 10.022 -9.556 17.165 1.00 0.00 C ATOM 316 NE ARG A 18 9.254 -10.731 16.696 1.00 0.00 N ATOM 317 CZ ARG A 18 9.637 -12.012 16.890 1.00 0.00 C ATOM 318 NH1 ARG A 18 10.783 -12.292 17.545 1.00 0.00 N ATOM 319 NH2 ARG A 18 8.873 -12.984 16.428 1.00 0.00 N ATOM 0 H ARG A 18 7.770 -5.932 17.946 1.00 0.00 H new ATOM 0 HA ARG A 18 9.459 -5.231 15.684 1.00 0.00 H new ATOM 0 HB2 ARG A 18 9.374 -7.789 15.059 1.00 0.00 H new ATOM 0 HB3 ARG A 18 10.654 -7.187 16.094 1.00 0.00 H new ATOM 0 HG2 ARG A 18 9.182 -7.804 18.105 1.00 0.00 H new ATOM 0 HG3 ARG A 18 8.097 -8.598 16.980 1.00 0.00 H new ATOM 0 HD2 ARG A 18 10.896 -9.405 16.531 1.00 0.00 H new ATOM 0 HD3 ARG A 18 10.389 -9.731 18.176 1.00 0.00 H new ATOM 0 HE ARG A 18 8.381 -10.563 16.195 1.00 0.00 H new ATOM 0 HH11 ARG A 18 11.367 -11.534 17.898 1.00 0.00 H new ATOM 0 HH12 ARG A 18 11.065 -13.262 17.687 1.00 0.00 H new ATOM 0 HH21 ARG A 18 8.009 -12.762 15.934 1.00 0.00 H new ATOM 0 HH22 ARG A 18 9.147 -13.957 16.565 1.00 0.00 H new ATOM 332 N ARG A 19 7.563 -6.061 14.115 1.00 0.00 N ATOM 333 CA ARG A 19 6.359 -6.142 13.306 1.00 0.00 C ATOM 334 C ARG A 19 6.712 -6.070 11.819 1.00 0.00 C ATOM 335 O ARG A 19 7.730 -5.489 11.447 1.00 0.00 O ATOM 336 CB ARG A 19 5.389 -5.008 13.648 1.00 0.00 C ATOM 337 CG ARG A 19 3.948 -5.403 13.319 1.00 0.00 C ATOM 338 CD ARG A 19 3.596 -5.040 11.875 1.00 0.00 C ATOM 339 NE ARG A 19 2.405 -4.162 11.849 1.00 0.00 N ATOM 340 CZ ARG A 19 2.441 -2.831 12.070 1.00 0.00 C ATOM 341 NH1 ARG A 19 3.611 -2.212 12.335 1.00 0.00 N ATOM 342 NH2 ARG A 19 1.316 -2.143 12.022 1.00 0.00 N ATOM 0 H ARG A 19 8.429 -5.974 13.583 1.00 0.00 H new ATOM 0 HA ARG A 19 5.878 -7.096 13.523 1.00 0.00 H new ATOM 0 HB2 ARG A 19 5.470 -4.762 14.707 1.00 0.00 H new ATOM 0 HB3 ARG A 19 5.661 -4.111 13.091 1.00 0.00 H new ATOM 0 HG2 ARG A 19 3.817 -6.474 13.471 1.00 0.00 H new ATOM 0 HG3 ARG A 19 3.264 -4.899 14.002 1.00 0.00 H new ATOM 0 HD2 ARG A 19 4.439 -4.537 11.402 1.00 0.00 H new ATOM 0 HD3 ARG A 19 3.403 -5.946 11.301 1.00 0.00 H new ATOM 0 HE ARG A 19 1.500 -4.590 11.652 1.00 0.00 H new ATOM 0 HH11 ARG A 19 4.477 -2.751 12.369 1.00 0.00 H new ATOM 0 HH12 ARG A 19 3.629 -1.206 12.501 1.00 0.00 H new ATOM 0 HH21 ARG A 19 0.436 -2.618 11.820 1.00 0.00 H new ATOM 0 HH22 ARG A 19 1.326 -1.136 12.187 1.00 0.00 H new ATOM 355 N CYS A 20 5.852 -6.670 11.010 1.00 0.00 N ATOM 356 CA CYS A 20 6.061 -6.682 9.572 1.00 0.00 C ATOM 357 C CYS A 20 4.693 -6.733 8.888 1.00 0.00 C ATOM 358 O CYS A 20 3.709 -7.159 9.491 1.00 0.00 O ATOM 359 CB CYS A 20 6.958 -7.844 9.140 1.00 0.00 C ATOM 360 SG CYS A 20 8.682 -7.749 9.747 1.00 0.00 S ATOM 0 H CYS A 20 5.009 -7.151 11.323 1.00 0.00 H new ATOM 0 HA CYS A 20 6.584 -5.774 9.271 1.00 0.00 H new ATOM 0 HB2 CYS A 20 6.515 -8.776 9.490 1.00 0.00 H new ATOM 0 HB3 CYS A 20 6.973 -7.888 8.051 1.00 0.00 H new ATOM 365 N TRP A 21 4.675 -6.292 7.639 1.00 0.00 N ATOM 366 CA TRP A 21 3.444 -6.281 6.867 1.00 0.00 C ATOM 367 C TRP A 21 3.809 -6.464 5.392 1.00 0.00 C ATOM 368 O TRP A 21 4.947 -6.799 5.068 1.00 0.00 O ATOM 369 CB TRP A 21 2.642 -5.005 7.130 1.00 0.00 C ATOM 370 CG TRP A 21 1.796 -4.545 5.941 1.00 0.00 C ATOM 371 CD1 TRP A 21 0.580 -4.976 5.578 1.00 0.00 C ATOM 372 CD2 TRP A 21 2.154 -3.541 4.969 1.00 0.00 C ATOM 373 NE1 TRP A 21 0.131 -4.326 4.447 1.00 0.00 N ATOM 374 CE2 TRP A 21 1.118 -3.425 4.065 1.00 0.00 C ATOM 375 CE3 TRP A 21 3.315 -2.756 4.857 1.00 0.00 C ATOM 376 CZ2 TRP A 21 1.139 -2.535 2.984 1.00 0.00 C ATOM 377 CZ3 TRP A 21 3.321 -1.871 3.772 1.00 0.00 C ATOM 378 CH2 TRP A 21 2.286 -1.743 2.853 1.00 0.00 C ATOM 0 H TRP A 21 5.493 -5.940 7.142 1.00 0.00 H new ATOM 0 HA TRP A 21 2.793 -7.101 7.169 1.00 0.00 H new ATOM 0 HB2 TRP A 21 1.988 -5.169 7.986 1.00 0.00 H new ATOM 0 HB3 TRP A 21 3.330 -4.205 7.404 1.00 0.00 H new ATOM 0 HD1 TRP A 21 0.022 -5.736 6.104 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -0.761 -4.479 3.977 1.00 0.00 H new ATOM 0 HE3 TRP A 21 4.137 -2.830 5.553 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 0.315 -2.463 2.289 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 4.190 -1.244 3.640 1.00 0.00 H new ATOM 0 HH2 TRP A 21 2.366 -1.035 2.041 1.00 0.00 H new ATOM 390 N ARG B 31 6.779 -0.570 3.733 1.00 0.00 N ATOM 391 CA ARG B 31 7.744 0.418 4.184 1.00 0.00 C ATOM 392 C ARG B 31 8.592 -0.151 5.324 1.00 0.00 C ATOM 393 O ARG B 31 8.477 -1.329 5.660 1.00 0.00 O ATOM 394 CB ARG B 31 7.046 1.692 4.664 1.00 0.00 C ATOM 395 CG ARG B 31 6.866 2.684 3.514 1.00 0.00 C ATOM 396 CD ARG B 31 5.452 2.603 2.936 1.00 0.00 C ATOM 397 NE ARG B 31 4.471 3.104 3.925 1.00 0.00 N ATOM 398 CZ ARG B 31 3.150 3.233 3.682 1.00 0.00 C ATOM 399 NH1 ARG B 31 2.638 2.899 2.478 1.00 0.00 N ATOM 400 NH2 ARG B 31 2.365 3.691 4.640 1.00 0.00 N ATOM 0 HA ARG B 31 8.385 0.666 3.338 1.00 0.00 H new ATOM 0 HB2 ARG B 31 6.074 1.441 5.088 1.00 0.00 H new ATOM 0 HB3 ARG B 31 7.631 2.154 5.459 1.00 0.00 H new ATOM 0 HG2 ARG B 31 7.060 3.696 3.869 1.00 0.00 H new ATOM 0 HG3 ARG B 31 7.595 2.475 2.731 1.00 0.00 H new ATOM 0 HD2 ARG B 31 5.390 3.191 2.020 1.00 0.00 H new ATOM 0 HD3 ARG B 31 5.218 1.572 2.669 1.00 0.00 H new ATOM 0 HE ARG B 31 4.815 3.368 4.848 1.00 0.00 H new ATOM 0 HH11 ARG B 31 3.251 2.546 1.743 1.00 0.00 H new ATOM 0 HH12 ARG B 31 1.638 3.000 2.303 1.00 0.00 H new ATOM 0 HH21 ARG B 31 2.760 3.941 5.547 1.00 0.00 H new ATOM 0 HH22 ARG B 31 1.364 3.795 4.473 1.00 0.00 H new ATOM 413 N TRP B 32 9.425 0.712 5.887 1.00 0.00 N ATOM 414 CA TRP B 32 10.292 0.310 6.982 1.00 0.00 C ATOM 415 C TRP B 32 10.138 1.336 8.107 1.00 0.00 C ATOM 416 O TRP B 32 9.812 2.495 7.855 1.00 0.00 O ATOM 417 CB TRP B 32 11.738 0.155 6.508 1.00 0.00 C ATOM 418 CG TRP B 32 12.085 -1.253 6.020 1.00 0.00 C ATOM 419 CD1 TRP B 32 12.048 -1.724 4.766 1.00 0.00 C ATOM 420 CD2 TRP B 32 12.527 -2.360 6.833 1.00 0.00 C ATOM 421 NE1 TRP B 32 12.432 -3.048 4.712 1.00 0.00 N ATOM 422 CE2 TRP B 32 12.732 -3.447 6.009 1.00 0.00 C ATOM 423 CE3 TRP B 32 12.745 -2.440 8.220 1.00 0.00 C ATOM 424 CZ2 TRP B 32 13.166 -4.693 6.478 1.00 0.00 C ATOM 425 CZ3 TRP B 32 13.178 -3.692 8.672 1.00 0.00 C ATOM 426 CH2 TRP B 32 13.390 -4.796 7.856 1.00 0.00 C ATOM 0 H TRP B 32 9.518 1.688 5.606 1.00 0.00 H new ATOM 0 HA TRP B 32 10.004 -0.670 7.362 1.00 0.00 H new ATOM 0 HB2 TRP B 32 11.923 0.864 5.701 1.00 0.00 H new ATOM 0 HB3 TRP B 32 12.408 0.421 7.326 1.00 0.00 H new ATOM 0 HD1 TRP B 32 11.755 -1.141 3.906 1.00 0.00 H new ATOM 0 HE1 TRP B 32 12.486 -3.627 3.874 1.00 0.00 H new ATOM 0 HE3 TRP B 32 12.591 -1.602 8.884 1.00 0.00 H new ATOM 0 HZ2 TRP B 32 13.320 -5.530 5.812 1.00 0.00 H new ATOM 0 HZ3 TRP B 32 13.360 -3.808 9.730 1.00 0.00 H new ATOM 0 HH2 TRP B 32 13.726 -5.729 8.283 1.00 0.00 H new ATOM 437 N CYS B 33 10.381 0.872 9.324 1.00 0.00 N ATOM 438 CA CYS B 33 10.274 1.734 10.489 1.00 0.00 C ATOM 439 C CYS B 33 11.283 1.257 11.535 1.00 0.00 C ATOM 440 O CYS B 33 11.638 0.080 11.568 1.00 0.00 O ATOM 441 CB CYS B 33 8.848 1.762 11.043 1.00 0.00 C ATOM 442 SG CYS B 33 7.783 3.082 10.356 1.00 0.00 S ATOM 0 H CYS B 33 10.652 -0.090 9.529 1.00 0.00 H new ATOM 0 HA CYS B 33 10.504 2.761 10.206 1.00 0.00 H new ATOM 0 HB2 CYS B 33 8.379 0.798 10.848 1.00 0.00 H new ATOM 0 HB3 CYS B 33 8.896 1.880 12.126 1.00 0.00 H new ATOM 447 N VAL B 34 11.717 2.195 12.363 1.00 0.00 N ATOM 448 CA VAL B 34 12.679 1.885 13.407 1.00 0.00 C ATOM 449 C VAL B 34 12.464 2.832 14.590 1.00 0.00 C ATOM 450 O VAL B 34 12.562 4.049 14.440 1.00 0.00 O ATOM 451 CB VAL B 34 14.100 1.944 12.844 1.00 0.00 C ATOM 452 CG1 VAL B 34 14.186 1.223 11.497 1.00 0.00 C ATOM 453 CG2 VAL B 34 14.582 3.391 12.723 1.00 0.00 C ATOM 0 H VAL B 34 11.420 3.170 12.332 1.00 0.00 H new ATOM 0 HA VAL B 34 12.531 0.869 13.773 1.00 0.00 H new ATOM 0 HB VAL B 34 14.759 1.429 13.543 1.00 0.00 H new ATOM 0 HG11 VAL B 34 15.207 1.280 11.118 1.00 0.00 H new ATOM 0 HG12 VAL B 34 13.904 0.178 11.625 1.00 0.00 H new ATOM 0 HG13 VAL B 34 13.509 1.697 10.787 1.00 0.00 H new ATOM 0 HG21 VAL B 34 15.595 3.405 12.320 1.00 0.00 H new ATOM 0 HG22 VAL B 34 13.919 3.941 12.055 1.00 0.00 H new ATOM 0 HG23 VAL B 34 14.576 3.860 13.707 1.00 0.00 H new ATOM 463 N TYR B 35 12.177 2.238 15.738 1.00 0.00 N ATOM 464 CA TYR B 35 11.948 3.013 16.945 1.00 0.00 C ATOM 465 C TYR B 35 12.560 2.322 18.166 1.00 0.00 C ATOM 466 O TYR B 35 12.033 1.320 18.645 1.00 0.00 O ATOM 467 CB TYR B 35 10.430 3.082 17.122 1.00 0.00 C ATOM 468 CG TYR B 35 9.940 4.354 17.816 1.00 0.00 C ATOM 469 CD1 TYR B 35 9.943 4.433 19.194 1.00 0.00 C ATOM 470 CD2 TYR B 35 9.496 5.423 17.065 1.00 0.00 C ATOM 471 CE1 TYR B 35 9.482 5.630 19.848 1.00 0.00 C ATOM 472 CE2 TYR B 35 9.036 6.621 17.719 1.00 0.00 C ATOM 473 CZ TYR B 35 9.051 6.665 19.078 1.00 0.00 C ATOM 474 OH TYR B 35 8.616 7.796 19.695 1.00 0.00 O ATOM 0 H TYR B 35 12.098 1.228 15.858 1.00 0.00 H new ATOM 0 HA TYR B 35 12.404 3.999 16.858 1.00 0.00 H new ATOM 0 HB2 TYR B 35 9.957 3.010 16.143 1.00 0.00 H new ATOM 0 HB3 TYR B 35 10.102 2.217 17.699 1.00 0.00 H new ATOM 0 HD1 TYR B 35 10.291 3.597 19.782 1.00 0.00 H new ATOM 0 HD2 TYR B 35 9.493 5.361 15.987 1.00 0.00 H new ATOM 0 HE1 TYR B 35 9.479 5.704 20.925 1.00 0.00 H new ATOM 0 HE2 TYR B 35 8.687 7.465 17.143 1.00 0.00 H new ATOM 0 HH TYR B 35 8.340 8.451 19.020 1.00 0.00 H new ATOM 484 N ALA B 36 13.665 2.886 18.633 1.00 0.00 N ATOM 485 CA ALA B 36 14.354 2.337 19.787 1.00 0.00 C ATOM 486 C ALA B 36 14.571 3.444 20.821 1.00 0.00 C ATOM 487 O ALA B 36 14.597 4.624 20.476 1.00 0.00 O ATOM 488 CB ALA B 36 15.668 1.693 19.339 1.00 0.00 C ATOM 0 H ALA B 36 14.099 3.717 18.232 1.00 0.00 H new ATOM 0 HA ALA B 36 13.753 1.559 20.258 1.00 0.00 H new ATOM 0 HB1 ALA B 36 16.185 1.281 20.205 1.00 0.00 H new ATOM 0 HB2 ALA B 36 15.458 0.894 18.628 1.00 0.00 H new ATOM 0 HB3 ALA B 36 16.298 2.445 18.864 1.00 0.00 H new ATOM 494 N TYR B 37 14.720 3.024 22.069 1.00 0.00 N ATOM 495 CA TYR B 37 14.933 3.965 23.155 1.00 0.00 C ATOM 496 C TYR B 37 15.772 3.335 24.269 1.00 0.00 C ATOM 497 O TYR B 37 15.254 3.025 25.341 1.00 0.00 O ATOM 498 CB TYR B 37 13.545 4.297 23.704 1.00 0.00 C ATOM 499 CG TYR B 37 13.476 5.626 24.460 1.00 0.00 C ATOM 500 CD1 TYR B 37 13.983 5.718 25.740 1.00 0.00 C ATOM 501 CD2 TYR B 37 12.907 6.731 23.862 1.00 0.00 C ATOM 502 CE1 TYR B 37 13.918 6.968 26.452 1.00 0.00 C ATOM 503 CE2 TYR B 37 12.842 7.981 24.573 1.00 0.00 C ATOM 504 CZ TYR B 37 13.351 8.038 25.833 1.00 0.00 C ATOM 505 OH TYR B 37 13.290 9.219 26.505 1.00 0.00 O ATOM 0 H TYR B 37 14.697 2.044 22.352 1.00 0.00 H new ATOM 0 HA TYR B 37 15.464 4.848 22.799 1.00 0.00 H new ATOM 0 HB2 TYR B 37 12.835 4.324 22.877 1.00 0.00 H new ATOM 0 HB3 TYR B 37 13.228 3.495 24.370 1.00 0.00 H new ATOM 0 HD1 TYR B 37 14.429 4.853 26.208 1.00 0.00 H new ATOM 0 HD2 TYR B 37 12.510 6.658 22.860 1.00 0.00 H new ATOM 0 HE1 TYR B 37 14.310 7.054 27.454 1.00 0.00 H new ATOM 0 HE2 TYR B 37 12.399 8.854 24.116 1.00 0.00 H new ATOM 0 HH TYR B 37 12.861 9.895 25.940 1.00 0.00 H new ATOM 515 N VAL B 38 17.053 3.165 23.978 1.00 0.00 N ATOM 516 CA VAL B 38 17.968 2.578 24.942 1.00 0.00 C ATOM 517 C VAL B 38 18.615 3.692 25.768 1.00 0.00 C ATOM 518 O VAL B 38 18.844 4.790 25.264 1.00 0.00 O ATOM 519 CB VAL B 38 18.991 1.697 24.223 1.00 0.00 C ATOM 520 CG1 VAL B 38 19.944 1.036 25.221 1.00 0.00 C ATOM 521 CG2 VAL B 38 18.296 0.648 23.353 1.00 0.00 C ATOM 0 H VAL B 38 17.479 3.424 23.088 1.00 0.00 H new ATOM 0 HA VAL B 38 17.430 1.930 25.634 1.00 0.00 H new ATOM 0 HB VAL B 38 19.582 2.337 23.569 1.00 0.00 H new ATOM 0 HG11 VAL B 38 20.661 0.415 24.683 1.00 0.00 H new ATOM 0 HG12 VAL B 38 20.477 1.805 25.779 1.00 0.00 H new ATOM 0 HG13 VAL B 38 19.374 0.416 25.912 1.00 0.00 H new ATOM 0 HG21 VAL B 38 19.046 0.035 22.853 1.00 0.00 H new ATOM 0 HG22 VAL B 38 17.668 0.014 23.979 1.00 0.00 H new ATOM 0 HG23 VAL B 38 17.678 1.146 22.606 1.00 0.00 H new ATOM 531 N ARG B 39 18.891 3.370 27.024 1.00 0.00 N ATOM 532 CA ARG B 39 19.506 4.329 27.925 1.00 0.00 C ATOM 533 C ARG B 39 20.533 3.633 28.820 1.00 0.00 C ATOM 534 O ARG B 39 20.277 2.545 29.334 1.00 0.00 O ATOM 535 CB ARG B 39 18.456 5.014 28.801 1.00 0.00 C ATOM 536 CG ARG B 39 18.915 6.414 29.215 1.00 0.00 C ATOM 537 CD ARG B 39 17.829 7.133 30.017 1.00 0.00 C ATOM 538 NE ARG B 39 18.356 7.527 31.342 1.00 0.00 N ATOM 539 CZ ARG B 39 18.984 8.696 31.589 1.00 0.00 C ATOM 540 NH1 ARG B 39 19.170 9.597 30.601 1.00 0.00 N ATOM 541 NH2 ARG B 39 19.415 8.946 32.812 1.00 0.00 N ATOM 0 H ARG B 39 18.700 2.458 27.438 1.00 0.00 H new ATOM 0 HA ARG B 39 20.003 5.085 27.316 1.00 0.00 H new ATOM 0 HB2 ARG B 39 17.513 5.082 28.258 1.00 0.00 H new ATOM 0 HB3 ARG B 39 18.269 4.411 29.690 1.00 0.00 H new ATOM 0 HG2 ARG B 39 19.824 6.341 29.812 1.00 0.00 H new ATOM 0 HG3 ARG B 39 19.162 6.997 28.328 1.00 0.00 H new ATOM 0 HD2 ARG B 39 17.489 8.015 29.475 1.00 0.00 H new ATOM 0 HD3 ARG B 39 16.964 6.481 30.140 1.00 0.00 H new ATOM 0 HE ARG B 39 18.237 6.875 32.117 1.00 0.00 H new ATOM 0 HH11 ARG B 39 18.835 9.397 29.659 1.00 0.00 H new ATOM 0 HH12 ARG B 39 19.646 10.478 30.797 1.00 0.00 H new ATOM 0 HH21 ARG B 39 19.271 8.260 33.553 1.00 0.00 H new ATOM 0 HH22 ARG B 39 19.891 9.825 33.015 1.00 0.00 H new ATOM 554 N ILE B 40 21.673 4.289 28.980 1.00 0.00 N ATOM 555 CA ILE B 40 22.739 3.747 29.805 1.00 0.00 C ATOM 556 C ILE B 40 23.548 4.897 30.407 1.00 0.00 C ATOM 557 O ILE B 40 23.589 5.992 29.846 1.00 0.00 O ATOM 558 CB ILE B 40 23.584 2.754 29.004 1.00 0.00 C ATOM 559 CG1 ILE B 40 22.858 1.417 28.846 1.00 0.00 C ATOM 560 CG2 ILE B 40 24.970 2.583 29.630 1.00 0.00 C ATOM 561 CD1 ILE B 40 23.828 0.244 28.997 1.00 0.00 C ATOM 0 H ILE B 40 21.882 5.191 28.552 1.00 0.00 H new ATOM 0 HA ILE B 40 22.324 3.179 30.638 1.00 0.00 H new ATOM 0 HB ILE B 40 23.730 3.161 28.003 1.00 0.00 H new ATOM 0 HG12 ILE B 40 22.068 1.338 29.592 1.00 0.00 H new ATOM 0 HG13 ILE B 40 22.378 1.373 27.868 1.00 0.00 H new ATOM 0 HG21 ILE B 40 25.550 1.872 29.041 1.00 0.00 H new ATOM 0 HG22 ILE B 40 25.483 3.545 29.646 1.00 0.00 H new ATOM 0 HG23 ILE B 40 24.866 2.210 30.649 1.00 0.00 H new ATOM 0 HD11 ILE B 40 23.285 -0.694 28.880 1.00 0.00 H new ATOM 0 HD12 ILE B 40 24.603 0.312 28.234 1.00 0.00 H new ATOM 0 HD13 ILE B 40 24.288 0.277 29.985 1.00 0.00 H new ATOM 573 N ARG B 41 24.171 4.611 31.541 1.00 0.00 N ATOM 574 CA ARG B 41 24.976 5.608 32.225 1.00 0.00 C ATOM 575 C ARG B 41 24.156 6.878 32.467 1.00 0.00 C ATOM 576 O ARG B 41 23.601 7.066 33.548 1.00 0.00 O ATOM 577 CB ARG B 41 26.223 5.962 31.412 1.00 0.00 C ATOM 578 CG ARG B 41 27.225 4.806 31.416 1.00 0.00 C ATOM 579 CD ARG B 41 27.985 4.743 32.742 1.00 0.00 C ATOM 580 NE ARG B 41 29.243 5.518 32.642 1.00 0.00 N ATOM 581 CZ ARG B 41 29.996 5.878 33.702 1.00 0.00 C ATOM 582 NH1 ARG B 41 29.625 5.536 34.954 1.00 0.00 N ATOM 583 NH2 ARG B 41 31.101 6.570 33.496 1.00 0.00 N ATOM 0 H ARG B 41 24.134 3.702 32.003 1.00 0.00 H new ATOM 0 HA ARG B 41 25.287 5.184 33.180 1.00 0.00 H new ATOM 0 HB2 ARG B 41 25.938 6.198 30.387 1.00 0.00 H new ATOM 0 HB3 ARG B 41 26.691 6.855 31.827 1.00 0.00 H new ATOM 0 HG2 ARG B 41 26.701 3.865 31.248 1.00 0.00 H new ATOM 0 HG3 ARG B 41 27.930 4.929 30.594 1.00 0.00 H new ATOM 0 HD2 ARG B 41 27.365 5.142 33.545 1.00 0.00 H new ATOM 0 HD3 ARG B 41 28.206 3.706 32.995 1.00 0.00 H new ATOM 0 HE ARG B 41 29.560 5.797 31.714 1.00 0.00 H new ATOM 0 HH11 ARG B 41 28.769 5.001 35.104 1.00 0.00 H new ATOM 0 HH12 ARG B 41 30.200 5.812 35.750 1.00 0.00 H new ATOM 0 HH21 ARG B 41 31.374 6.824 32.547 1.00 0.00 H new ATOM 0 HH22 ARG B 41 31.682 6.850 34.286 1.00 0.00 H new ATOM 596 N GLY B 42 24.105 7.715 31.441 1.00 0.00 N ATOM 597 CA GLY B 42 23.363 8.961 31.528 1.00 0.00 C ATOM 598 C GLY B 42 23.100 9.541 30.137 1.00 0.00 C ATOM 599 O GLY B 42 22.962 10.754 29.982 1.00 0.00 O ATOM 0 H GLY B 42 24.566 7.555 30.545 1.00 0.00 H new ATOM 0 HA2 GLY B 42 22.416 8.789 32.039 1.00 0.00 H new ATOM 0 HA3 GLY B 42 23.922 9.680 32.126 1.00 0.00 H new ATOM 603 N VAL B 43 23.039 8.648 29.160 1.00 0.00 N ATOM 604 CA VAL B 43 22.795 9.056 27.787 1.00 0.00 C ATOM 605 C VAL B 43 21.696 8.178 27.186 1.00 0.00 C ATOM 606 O VAL B 43 21.771 6.952 27.250 1.00 0.00 O ATOM 607 CB VAL B 43 24.100 9.012 26.989 1.00 0.00 C ATOM 608 CG1 VAL B 43 24.098 10.062 25.877 1.00 0.00 C ATOM 609 CG2 VAL B 43 25.311 9.187 27.907 1.00 0.00 C ATOM 0 H VAL B 43 23.154 7.643 29.292 1.00 0.00 H new ATOM 0 HA VAL B 43 22.442 10.087 27.751 1.00 0.00 H new ATOM 0 HB VAL B 43 24.174 8.030 26.522 1.00 0.00 H new ATOM 0 HG11 VAL B 43 25.037 10.009 25.325 1.00 0.00 H new ATOM 0 HG12 VAL B 43 23.267 9.871 25.198 1.00 0.00 H new ATOM 0 HG13 VAL B 43 23.989 11.055 26.314 1.00 0.00 H new ATOM 0 HG21 VAL B 43 26.225 9.152 27.314 1.00 0.00 H new ATOM 0 HG22 VAL B 43 25.246 10.149 28.416 1.00 0.00 H new ATOM 0 HG23 VAL B 43 25.326 8.386 28.646 1.00 0.00 H new ATOM 619 N LEU B 44 20.700 8.840 26.616 1.00 0.00 N ATOM 620 CA LEU B 44 19.587 8.135 26.004 1.00 0.00 C ATOM 621 C LEU B 44 19.788 8.091 24.488 1.00 0.00 C ATOM 622 O LEU B 44 19.821 9.130 23.831 1.00 0.00 O ATOM 623 CB LEU B 44 18.257 8.762 26.429 1.00 0.00 C ATOM 624 CG LEU B 44 17.121 8.683 25.407 1.00 0.00 C ATOM 625 CD1 LEU B 44 16.839 7.232 25.011 1.00 0.00 C ATOM 626 CD2 LEU B 44 15.867 9.390 25.925 1.00 0.00 C ATOM 0 H LEU B 44 20.641 9.857 26.565 1.00 0.00 H new ATOM 0 HA LEU B 44 19.553 7.103 26.352 1.00 0.00 H new ATOM 0 HB2 LEU B 44 17.927 8.277 27.348 1.00 0.00 H new ATOM 0 HB3 LEU B 44 18.432 9.811 26.667 1.00 0.00 H new ATOM 0 HG LEU B 44 17.436 9.207 24.505 1.00 0.00 H new ATOM 0 HD11 LEU B 44 16.027 7.204 24.284 1.00 0.00 H new ATOM 0 HD12 LEU B 44 17.735 6.794 24.571 1.00 0.00 H new ATOM 0 HD13 LEU B 44 16.553 6.662 25.895 1.00 0.00 H new ATOM 0 HD21 LEU B 44 15.075 9.319 25.179 1.00 0.00 H new ATOM 0 HD22 LEU B 44 15.538 8.916 26.850 1.00 0.00 H new ATOM 0 HD23 LEU B 44 16.093 10.439 26.115 1.00 0.00 H new ATOM 638 N VAL B 45 19.919 6.876 23.976 1.00 0.00 N ATOM 639 CA VAL B 45 20.116 6.682 22.549 1.00 0.00 C ATOM 640 C VAL B 45 18.799 6.235 21.912 1.00 0.00 C ATOM 641 O VAL B 45 18.472 5.049 21.922 1.00 0.00 O ATOM 642 CB VAL B 45 21.261 5.696 22.309 1.00 0.00 C ATOM 643 CG1 VAL B 45 21.847 5.868 20.906 1.00 0.00 C ATOM 644 CG2 VAL B 45 22.346 5.844 23.378 1.00 0.00 C ATOM 0 H VAL B 45 19.893 6.016 24.524 1.00 0.00 H new ATOM 0 HA VAL B 45 20.405 7.619 22.073 1.00 0.00 H new ATOM 0 HB VAL B 45 20.855 4.687 22.382 1.00 0.00 H new ATOM 0 HG11 VAL B 45 22.659 5.155 20.761 1.00 0.00 H new ATOM 0 HG12 VAL B 45 21.070 5.689 20.163 1.00 0.00 H new ATOM 0 HG13 VAL B 45 22.230 6.882 20.793 1.00 0.00 H new ATOM 0 HG21 VAL B 45 23.148 5.132 23.184 1.00 0.00 H new ATOM 0 HG22 VAL B 45 22.747 6.857 23.352 1.00 0.00 H new ATOM 0 HG23 VAL B 45 21.917 5.649 24.361 1.00 0.00 H new ATOM 654 N ARG B 46 18.078 7.208 21.374 1.00 0.00 N ATOM 655 CA ARG B 46 16.804 6.929 20.734 1.00 0.00 C ATOM 656 C ARG B 46 16.918 7.118 19.220 1.00 0.00 C ATOM 657 O ARG B 46 17.722 7.921 18.750 1.00 0.00 O ATOM 658 CB ARG B 46 15.705 7.846 21.274 1.00 0.00 C ATOM 659 CG ARG B 46 16.286 9.180 21.748 1.00 0.00 C ATOM 660 CD ARG B 46 15.185 10.100 22.278 1.00 0.00 C ATOM 661 NE ARG B 46 14.737 11.022 21.210 1.00 0.00 N ATOM 662 CZ ARG B 46 14.157 12.219 21.437 1.00 0.00 C ATOM 663 NH1 ARG B 46 13.948 12.651 22.699 1.00 0.00 N ATOM 664 NH2 ARG B 46 13.796 12.961 20.406 1.00 0.00 N ATOM 0 H ARG B 46 18.352 8.190 21.368 1.00 0.00 H new ATOM 0 HA ARG B 46 16.541 5.895 20.956 1.00 0.00 H new ATOM 0 HB2 ARG B 46 14.962 8.025 20.497 1.00 0.00 H new ATOM 0 HB3 ARG B 46 15.191 7.355 22.100 1.00 0.00 H new ATOM 0 HG2 ARG B 46 17.024 9.002 22.530 1.00 0.00 H new ATOM 0 HG3 ARG B 46 16.807 9.667 20.924 1.00 0.00 H new ATOM 0 HD2 ARG B 46 14.343 9.506 22.633 1.00 0.00 H new ATOM 0 HD3 ARG B 46 15.555 10.670 23.130 1.00 0.00 H new ATOM 0 HE ARG B 46 14.876 10.734 20.241 1.00 0.00 H new ATOM 0 HH11 ARG B 46 14.229 12.071 23.490 1.00 0.00 H new ATOM 0 HH12 ARG B 46 13.509 13.557 22.862 1.00 0.00 H new ATOM 0 HH21 ARG B 46 13.957 12.627 19.456 1.00 0.00 H new ATOM 0 HH22 ARG B 46 13.356 13.868 20.560 1.00 0.00 H new ATOM 677 N TYR B 47 16.101 6.364 18.499 1.00 0.00 N ATOM 678 CA TYR B 47 16.100 6.439 17.048 1.00 0.00 C ATOM 679 C TYR B 47 14.675 6.373 16.496 1.00 0.00 C ATOM 680 O TYR B 47 13.834 5.647 17.025 1.00 0.00 O ATOM 681 CB TYR B 47 16.879 5.214 16.562 1.00 0.00 C ATOM 682 CG TYR B 47 17.083 5.167 15.047 1.00 0.00 C ATOM 683 CD1 TYR B 47 17.133 6.340 14.320 1.00 0.00 C ATOM 684 CD2 TYR B 47 17.217 3.952 14.406 1.00 0.00 C ATOM 685 CE1 TYR B 47 17.325 6.295 12.894 1.00 0.00 C ATOM 686 CE2 TYR B 47 17.409 3.908 12.980 1.00 0.00 C ATOM 687 CZ TYR B 47 17.454 5.082 12.294 1.00 0.00 C ATOM 688 OH TYR B 47 17.635 5.040 10.947 1.00 0.00 O ATOM 0 H TYR B 47 15.436 5.699 18.892 1.00 0.00 H new ATOM 0 HA TYR B 47 16.542 7.377 16.712 1.00 0.00 H new ATOM 0 HB2 TYR B 47 17.854 5.199 17.050 1.00 0.00 H new ATOM 0 HB3 TYR B 47 16.352 4.313 16.875 1.00 0.00 H new ATOM 0 HD1 TYR B 47 17.028 7.291 14.821 1.00 0.00 H new ATOM 0 HD2 TYR B 47 17.178 3.034 14.974 1.00 0.00 H new ATOM 0 HE1 TYR B 47 17.366 7.205 12.314 1.00 0.00 H new ATOM 0 HE2 TYR B 47 17.515 2.964 12.466 1.00 0.00 H new ATOM 0 HH TYR B 47 17.713 4.107 10.656 1.00 0.00 H new ATOM 698 N ARG B 48 14.447 7.140 15.440 1.00 0.00 N ATOM 699 CA ARG B 48 13.138 7.178 14.811 1.00 0.00 C ATOM 700 C ARG B 48 13.275 7.475 13.317 1.00 0.00 C ATOM 701 O ARG B 48 13.668 8.576 12.933 1.00 0.00 O ATOM 702 CB ARG B 48 12.247 8.242 15.456 1.00 0.00 C ATOM 703 CG ARG B 48 11.995 7.925 16.932 1.00 0.00 C ATOM 704 CD ARG B 48 13.173 8.377 17.798 1.00 0.00 C ATOM 705 NE ARG B 48 12.744 9.464 18.708 1.00 0.00 N ATOM 706 CZ ARG B 48 12.021 9.269 19.831 1.00 0.00 C ATOM 707 NH1 ARG B 48 11.640 8.026 20.194 1.00 0.00 N ATOM 708 NH2 ARG B 48 11.693 10.313 20.570 1.00 0.00 N ATOM 0 H ARG B 48 15.147 7.740 15.004 1.00 0.00 H new ATOM 0 HA ARG B 48 12.676 6.201 14.950 1.00 0.00 H new ATOM 0 HB2 ARG B 48 12.719 9.220 15.366 1.00 0.00 H new ATOM 0 HB3 ARG B 48 11.297 8.297 14.925 1.00 0.00 H new ATOM 0 HG2 ARG B 48 11.083 8.422 17.264 1.00 0.00 H new ATOM 0 HG3 ARG B 48 11.838 6.854 17.056 1.00 0.00 H new ATOM 0 HD2 ARG B 48 13.553 7.536 18.377 1.00 0.00 H new ATOM 0 HD3 ARG B 48 13.990 8.723 17.164 1.00 0.00 H new ATOM 0 HE ARG B 48 13.012 10.419 18.471 1.00 0.00 H new ATOM 0 HH11 ARG B 48 11.898 7.225 19.618 1.00 0.00 H new ATOM 0 HH12 ARG B 48 11.094 7.888 21.044 1.00 0.00 H new ATOM 0 HH21 ARG B 48 11.986 11.249 20.289 1.00 0.00 H new ATOM 0 HH22 ARG B 48 11.147 10.184 21.422 1.00 0.00 H new ATOM 721 N ARG B 49 12.944 6.475 12.514 1.00 0.00 N ATOM 722 CA ARG B 49 13.026 6.615 11.070 1.00 0.00 C ATOM 723 C ARG B 49 12.179 5.542 10.384 1.00 0.00 C ATOM 724 O ARG B 49 12.006 4.447 10.917 1.00 0.00 O ATOM 725 CB ARG B 49 14.473 6.500 10.586 1.00 0.00 C ATOM 726 CG ARG B 49 14.605 6.969 9.136 1.00 0.00 C ATOM 727 CD ARG B 49 14.136 5.884 8.164 1.00 0.00 C ATOM 728 NE ARG B 49 15.233 5.525 7.239 1.00 0.00 N ATOM 729 CZ ARG B 49 15.481 6.162 6.075 1.00 0.00 C ATOM 730 NH1 ARG B 49 14.709 7.198 5.683 1.00 0.00 N ATOM 731 NH2 ARG B 49 16.489 5.756 5.325 1.00 0.00 N ATOM 0 H ARG B 49 12.618 5.564 12.836 1.00 0.00 H new ATOM 0 HA ARG B 49 12.646 7.603 10.811 1.00 0.00 H new ATOM 0 HB2 ARG B 49 15.123 7.097 11.226 1.00 0.00 H new ATOM 0 HB3 ARG B 49 14.807 5.466 10.669 1.00 0.00 H new ATOM 0 HG2 ARG B 49 14.016 7.874 8.988 1.00 0.00 H new ATOM 0 HG3 ARG B 49 15.643 7.226 8.926 1.00 0.00 H new ATOM 0 HD2 ARG B 49 13.813 5.003 8.718 1.00 0.00 H new ATOM 0 HD3 ARG B 49 13.274 6.238 7.599 1.00 0.00 H new ATOM 0 HE ARG B 49 15.840 4.747 7.497 1.00 0.00 H new ATOM 0 HH11 ARG B 49 13.932 7.505 6.268 1.00 0.00 H new ATOM 0 HH12 ARG B 49 14.903 7.674 4.802 1.00 0.00 H new ATOM 0 HH21 ARG B 49 17.067 4.972 5.628 1.00 0.00 H new ATOM 0 HH22 ARG B 49 16.690 6.226 4.443 1.00 0.00 H new ATOM 744 N CYS B 50 11.673 5.893 9.211 1.00 0.00 N ATOM 745 CA CYS B 50 10.848 4.974 8.446 1.00 0.00 C ATOM 746 C CYS B 50 11.092 5.233 6.958 1.00 0.00 C ATOM 747 O CYS B 50 11.251 6.380 6.542 1.00 0.00 O ATOM 748 CB CYS B 50 9.368 5.103 8.812 1.00 0.00 C ATOM 749 SG CYS B 50 8.984 4.799 10.575 1.00 0.00 S ATOM 0 H CYS B 50 11.819 6.802 8.772 1.00 0.00 H new ATOM 0 HA CYS B 50 11.126 3.948 8.685 1.00 0.00 H new ATOM 0 HB2 CYS B 50 9.029 6.105 8.548 1.00 0.00 H new ATOM 0 HB3 CYS B 50 8.795 4.403 8.204 1.00 0.00 H new ATOM 754 N TRP B 51 11.116 4.148 6.197 1.00 0.00 N ATOM 755 CA TRP B 51 11.339 4.244 4.764 1.00 0.00 C ATOM 756 C TRP B 51 10.517 3.148 4.084 1.00 0.00 C ATOM 757 O TRP B 51 9.319 3.020 4.333 1.00 0.00 O ATOM 758 CB TRP B 51 12.831 4.164 4.435 1.00 0.00 C ATOM 759 CG TRP B 51 13.129 3.927 2.953 1.00 0.00 C ATOM 760 CD1 TRP B 51 13.580 4.809 2.051 1.00 0.00 C ATOM 761 CD2 TRP B 51 12.978 2.685 2.234 1.00 0.00 C ATOM 762 NE1 TRP B 51 13.731 4.229 0.808 1.00 0.00 N ATOM 763 CE2 TRP B 51 13.353 2.896 0.923 1.00 0.00 C ATOM 764 CE3 TRP B 51 12.539 1.424 2.677 1.00 0.00 C ATOM 765 CZ2 TRP B 51 13.326 1.892 -0.053 1.00 0.00 C ATOM 766 CZ3 TRP B 51 12.519 0.432 1.689 1.00 0.00 C ATOM 767 CH2 TRP B 51 12.893 0.629 0.365 1.00 0.00 C ATOM 0 H TRP B 51 10.985 3.198 6.546 1.00 0.00 H new ATOM 0 HA TRP B 51 11.009 5.212 4.386 1.00 0.00 H new ATOM 0 HB2 TRP B 51 13.312 5.091 4.748 1.00 0.00 H new ATOM 0 HB3 TRP B 51 13.279 3.359 5.018 1.00 0.00 H new ATOM 0 HD1 TRP B 51 13.798 5.844 2.269 1.00 0.00 H new ATOM 0 HE1 TRP B 51 14.059 4.693 -0.039 1.00 0.00 H new ATOM 0 HE3 TRP B 51 12.241 1.236 3.698 1.00 0.00 H new ATOM 0 HZ2 TRP B 51 13.623 2.082 -1.074 1.00 0.00 H new ATOM 0 HZ3 TRP B 51 12.190 -0.556 1.976 1.00 0.00 H new ATOM 0 HH2 TRP B 51 12.850 -0.190 -0.338 1.00 0.00 H new