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 -30:sc= -3.2! 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= -0.194 USER MOD Single : B 47 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 24 N TRP A 2 7.924 -4.831 3.830 1.00 0.00 N ATOM 25 CA TRP A 2 7.752 -3.753 4.790 1.00 0.00 C ATOM 26 C TRP A 2 7.843 -4.352 6.195 1.00 0.00 C ATOM 27 O TRP A 2 6.981 -5.131 6.598 1.00 0.00 O ATOM 28 CB TRP A 2 6.442 -3.002 4.544 1.00 0.00 C ATOM 29 CG TRP A 2 5.787 -2.461 5.815 1.00 0.00 C ATOM 30 CD1 TRP A 2 4.815 -3.023 6.547 1.00 0.00 C ATOM 31 CD2 TRP A 2 6.097 -1.218 6.480 1.00 0.00 C ATOM 32 NE1 TRP A 2 4.478 -2.237 7.630 1.00 0.00 N ATOM 33 CE2 TRP A 2 5.282 -1.104 7.588 1.00 0.00 C ATOM 34 CE3 TRP A 2 7.035 -0.222 6.156 1.00 0.00 C ATOM 35 CZ2 TRP A 2 5.323 -0.011 8.461 1.00 0.00 C ATOM 36 CZ3 TRP A 2 7.064 0.864 7.038 1.00 0.00 C ATOM 37 CH2 TRP A 2 6.250 0.993 8.158 1.00 0.00 C ATOM 0 HA TRP A 2 8.539 -3.008 4.677 1.00 0.00 H new ATOM 0 HB2 TRP A 2 6.633 -2.171 3.864 1.00 0.00 H new ATOM 0 HB3 TRP A 2 5.741 -3.669 4.042 1.00 0.00 H new ATOM 0 HD1 TRP A 2 4.353 -3.972 6.318 1.00 0.00 H new ATOM 0 HE1 TRP A 2 3.769 -2.449 8.332 1.00 0.00 H new ATOM 0 HE3 TRP A 2 7.682 -0.290 5.294 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 4.674 0.054 9.322 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 7.768 1.657 6.835 1.00 0.00 H new ATOM 0 HH2 TRP A 2 6.333 1.864 8.791 1.00 0.00 H new ATOM 48 N CYS A 3 8.895 -3.966 6.901 1.00 0.00 N ATOM 49 CA CYS A 3 9.109 -4.455 8.253 1.00 0.00 C ATOM 50 C CYS A 3 9.373 -3.254 9.163 1.00 0.00 C ATOM 51 O CYS A 3 9.647 -2.155 8.682 1.00 0.00 O ATOM 52 CB CYS A 3 10.248 -5.476 8.311 1.00 0.00 C ATOM 53 SG CYS A 3 9.733 -7.215 8.066 1.00 0.00 S ATOM 0 H CYS A 3 9.609 -3.320 6.563 1.00 0.00 H new ATOM 0 HA CYS A 3 8.219 -4.981 8.597 1.00 0.00 H new ATOM 0 HB2 CYS A 3 10.986 -5.220 7.551 1.00 0.00 H new ATOM 0 HB3 CYS A 3 10.744 -5.391 9.278 1.00 0.00 H new ATOM 58 N VAL A 4 9.281 -3.504 10.461 1.00 0.00 N ATOM 59 CA VAL A 4 9.506 -2.456 11.442 1.00 0.00 C ATOM 60 C VAL A 4 10.065 -3.076 12.724 1.00 0.00 C ATOM 61 O VAL A 4 9.433 -3.944 13.325 1.00 0.00 O ATOM 62 CB VAL A 4 8.214 -1.669 11.673 1.00 0.00 C ATOM 63 CG1 VAL A 4 7.498 -1.390 10.349 1.00 0.00 C ATOM 64 CG2 VAL A 4 7.293 -2.401 12.651 1.00 0.00 C ATOM 0 H VAL A 4 9.054 -4.417 10.856 1.00 0.00 H new ATOM 0 HA VAL A 4 10.244 -1.743 11.076 1.00 0.00 H new ATOM 0 HB VAL A 4 8.481 -0.711 12.118 1.00 0.00 H new ATOM 0 HG11 VAL A 4 6.583 -0.830 10.541 1.00 0.00 H new ATOM 0 HG12 VAL A 4 8.150 -0.808 9.698 1.00 0.00 H new ATOM 0 HG13 VAL A 4 7.250 -2.334 9.863 1.00 0.00 H new ATOM 0 HG21 VAL A 4 6.382 -1.820 12.797 1.00 0.00 H new ATOM 0 HG22 VAL A 4 7.038 -3.380 12.247 1.00 0.00 H new ATOM 0 HG23 VAL A 4 7.802 -2.525 13.607 1.00 0.00 H new ATOM 74 N TYR A 5 11.244 -2.606 13.105 1.00 0.00 N ATOM 75 CA TYR A 5 11.895 -3.104 14.305 1.00 0.00 C ATOM 76 C TYR A 5 11.979 -2.014 15.376 1.00 0.00 C ATOM 77 O TYR A 5 12.172 -0.841 15.059 1.00 0.00 O ATOM 78 CB TYR A 5 13.312 -3.498 13.883 1.00 0.00 C ATOM 79 CG TYR A 5 13.441 -4.948 13.413 1.00 0.00 C ATOM 80 CD1 TYR A 5 12.883 -5.967 14.158 1.00 0.00 C ATOM 81 CD2 TYR A 5 14.115 -5.237 12.244 1.00 0.00 C ATOM 82 CE1 TYR A 5 13.004 -7.332 13.715 1.00 0.00 C ATOM 83 CE2 TYR A 5 14.236 -6.602 11.801 1.00 0.00 C ATOM 84 CZ TYR A 5 13.675 -7.582 12.559 1.00 0.00 C ATOM 85 OH TYR A 5 13.789 -8.871 12.141 1.00 0.00 O ATOM 0 H TYR A 5 11.765 -1.886 12.604 1.00 0.00 H new ATOM 0 HA TYR A 5 11.336 -3.940 14.726 1.00 0.00 H new ATOM 0 HB2 TYR A 5 13.638 -2.836 13.080 1.00 0.00 H new ATOM 0 HB3 TYR A 5 13.988 -3.338 14.723 1.00 0.00 H new ATOM 0 HD1 TYR A 5 12.356 -5.741 15.073 1.00 0.00 H new ATOM 0 HD2 TYR A 5 14.552 -4.439 11.661 1.00 0.00 H new ATOM 0 HE1 TYR A 5 12.572 -8.139 14.288 1.00 0.00 H new ATOM 0 HE2 TYR A 5 14.760 -6.842 10.888 1.00 0.00 H new ATOM 0 HH TYR A 5 14.292 -8.899 11.300 1.00 0.00 H new ATOM 95 N ALA A 6 11.830 -2.440 16.621 1.00 0.00 N ATOM 96 CA ALA A 6 11.886 -1.514 17.740 1.00 0.00 C ATOM 97 C ALA A 6 12.641 -2.168 18.899 1.00 0.00 C ATOM 98 O ALA A 6 12.512 -3.370 19.130 1.00 0.00 O ATOM 99 CB ALA A 6 10.466 -1.098 18.130 1.00 0.00 C ATOM 0 H ALA A 6 11.671 -3.414 16.880 1.00 0.00 H new ATOM 0 HA ALA A 6 12.426 -0.609 17.463 1.00 0.00 H new ATOM 0 HB1 ALA A 6 10.508 -0.404 18.969 1.00 0.00 H new ATOM 0 HB2 ALA A 6 9.983 -0.613 17.282 1.00 0.00 H new ATOM 0 HB3 ALA A 6 9.894 -1.980 18.417 1.00 0.00 H new ATOM 105 N TYR A 7 13.412 -1.349 19.599 1.00 0.00 N ATOM 106 CA TYR A 7 14.187 -1.832 20.728 1.00 0.00 C ATOM 107 C TYR A 7 14.295 -0.763 21.817 1.00 0.00 C ATOM 108 O TYR A 7 15.008 0.226 21.653 1.00 0.00 O ATOM 109 CB TYR A 7 15.585 -2.131 20.183 1.00 0.00 C ATOM 110 CG TYR A 7 16.532 -2.759 21.208 1.00 0.00 C ATOM 111 CD1 TYR A 7 17.000 -2.007 22.266 1.00 0.00 C ATOM 112 CD2 TYR A 7 16.917 -4.077 21.074 1.00 0.00 C ATOM 113 CE1 TYR A 7 17.891 -2.599 23.231 1.00 0.00 C ATOM 114 CE2 TYR A 7 17.808 -4.669 22.039 1.00 0.00 C ATOM 115 CZ TYR A 7 18.251 -3.900 23.069 1.00 0.00 C ATOM 116 OH TYR A 7 19.092 -4.459 23.980 1.00 0.00 O ATOM 0 H TYR A 7 13.516 -0.353 19.405 1.00 0.00 H new ATOM 0 HA TYR A 7 13.714 -2.709 21.171 1.00 0.00 H new ATOM 0 HB2 TYR A 7 15.495 -2.802 19.328 1.00 0.00 H new ATOM 0 HB3 TYR A 7 16.026 -1.204 19.816 1.00 0.00 H new ATOM 0 HD1 TYR A 7 16.699 -0.975 22.371 1.00 0.00 H new ATOM 0 HD2 TYR A 7 16.550 -4.665 20.246 1.00 0.00 H new ATOM 0 HE1 TYR A 7 18.265 -2.022 24.064 1.00 0.00 H new ATOM 0 HE2 TYR A 7 18.117 -5.700 21.946 1.00 0.00 H new ATOM 0 HH TYR A 7 19.685 -3.769 24.344 1.00 0.00 H new ATOM 126 N VAL A 8 13.577 -0.997 22.905 1.00 0.00 N ATOM 127 CA VAL A 8 13.583 -0.066 24.021 1.00 0.00 C ATOM 128 C VAL A 8 14.295 -0.710 25.213 1.00 0.00 C ATOM 129 O VAL A 8 14.027 -1.861 25.553 1.00 0.00 O ATOM 130 CB VAL A 8 12.153 0.372 24.345 1.00 0.00 C ATOM 131 CG1 VAL A 8 12.144 1.464 25.416 1.00 0.00 C ATOM 132 CG2 VAL A 8 11.423 0.835 23.083 1.00 0.00 C ATOM 0 H VAL A 8 12.987 -1.818 23.038 1.00 0.00 H new ATOM 0 HA VAL A 8 14.135 0.837 23.761 1.00 0.00 H new ATOM 0 HB VAL A 8 11.620 -0.491 24.743 1.00 0.00 H new ATOM 0 HG11 VAL A 8 11.116 1.757 25.628 1.00 0.00 H new ATOM 0 HG12 VAL A 8 12.608 1.085 26.326 1.00 0.00 H new ATOM 0 HG13 VAL A 8 12.702 2.329 25.058 1.00 0.00 H new ATOM 0 HG21 VAL A 8 10.409 1.141 23.341 1.00 0.00 H new ATOM 0 HG22 VAL A 8 11.956 1.678 22.643 1.00 0.00 H new ATOM 0 HG23 VAL A 8 11.383 0.016 22.365 1.00 0.00 H new ATOM 142 N ARG A 9 15.189 0.062 25.814 1.00 0.00 N ATOM 143 CA ARG A 9 15.942 -0.419 26.960 1.00 0.00 C ATOM 144 C ARG A 9 16.244 0.736 27.918 1.00 0.00 C ATOM 145 O ARG A 9 16.875 1.718 27.532 1.00 0.00 O ATOM 146 CB ARG A 9 17.257 -1.068 26.523 1.00 0.00 C ATOM 147 CG ARG A 9 18.138 -1.388 27.731 1.00 0.00 C ATOM 148 CD ARG A 9 19.181 -2.452 27.383 1.00 0.00 C ATOM 149 NE ARG A 9 20.526 -2.000 27.803 1.00 0.00 N ATOM 150 CZ ARG A 9 21.057 -2.235 29.022 1.00 0.00 C ATOM 151 NH1 ARG A 9 20.359 -2.920 29.953 1.00 0.00 N ATOM 152 NH2 ARG A 9 22.268 -1.784 29.291 1.00 0.00 N ATOM 0 H ARG A 9 15.409 1.016 25.529 1.00 0.00 H new ATOM 0 HA ARG A 9 15.333 -1.167 27.467 1.00 0.00 H new ATOM 0 HB2 ARG A 9 17.048 -1.983 25.968 1.00 0.00 H new ATOM 0 HB3 ARG A 9 17.790 -0.399 25.847 1.00 0.00 H new ATOM 0 HG2 ARG A 9 18.638 -0.481 28.071 1.00 0.00 H new ATOM 0 HG3 ARG A 9 17.517 -1.738 28.556 1.00 0.00 H new ATOM 0 HD2 ARG A 9 18.933 -3.391 27.878 1.00 0.00 H new ATOM 0 HD3 ARG A 9 19.172 -2.645 26.310 1.00 0.00 H new ATOM 0 HE ARG A 9 21.087 -1.478 27.130 1.00 0.00 H new ATOM 0 HH11 ARG A 9 19.423 -3.264 29.738 1.00 0.00 H new ATOM 0 HH12 ARG A 9 20.767 -3.093 30.871 1.00 0.00 H new ATOM 0 HH21 ARG A 9 22.788 -1.266 28.583 1.00 0.00 H new ATOM 0 HH22 ARG A 9 22.683 -1.953 30.207 1.00 0.00 H new ATOM 165 N ILE A 10 15.780 0.578 29.149 1.00 0.00 N ATOM 166 CA ILE A 10 15.994 1.595 30.165 1.00 0.00 C ATOM 167 C ILE A 10 16.049 0.930 31.542 1.00 0.00 C ATOM 168 O ILE A 10 15.437 -0.115 31.755 1.00 0.00 O ATOM 169 CB ILE A 10 14.934 2.693 30.054 1.00 0.00 C ATOM 170 CG1 ILE A 10 14.422 2.818 28.618 1.00 0.00 C ATOM 171 CG2 ILE A 10 15.466 4.024 30.591 1.00 0.00 C ATOM 172 CD1 ILE A 10 13.286 3.840 28.527 1.00 0.00 C ATOM 0 H ILE A 10 15.257 -0.238 29.466 1.00 0.00 H new ATOM 0 HA ILE A 10 16.952 2.092 30.012 1.00 0.00 H new ATOM 0 HB ILE A 10 14.084 2.411 30.675 1.00 0.00 H new ATOM 0 HG12 ILE A 10 15.239 3.118 27.962 1.00 0.00 H new ATOM 0 HG13 ILE A 10 14.071 1.847 28.267 1.00 0.00 H new ATOM 0 HG21 ILE A 10 14.693 4.788 30.501 1.00 0.00 H new ATOM 0 HG22 ILE A 10 15.742 3.909 31.639 1.00 0.00 H new ATOM 0 HG23 ILE A 10 16.342 4.324 30.016 1.00 0.00 H new ATOM 0 HD11 ILE A 10 12.941 3.909 27.495 1.00 0.00 H new ATOM 0 HD12 ILE A 10 12.461 3.525 29.166 1.00 0.00 H new ATOM 0 HD13 ILE A 10 13.647 4.815 28.855 1.00 0.00 H new ATOM 184 N ARG A 11 16.787 1.564 32.441 1.00 0.00 N ATOM 185 CA ARG A 11 16.930 1.048 33.791 1.00 0.00 C ATOM 186 C ARG A 11 17.521 -0.363 33.760 1.00 0.00 C ATOM 187 O ARG A 11 18.726 -0.539 33.929 1.00 0.00 O ATOM 188 CB ARG A 11 15.582 1.013 34.513 1.00 0.00 C ATOM 189 CG ARG A 11 15.273 2.362 35.163 1.00 0.00 C ATOM 190 CD ARG A 11 14.155 3.090 34.413 1.00 0.00 C ATOM 191 NE ARG A 11 13.745 4.298 35.163 1.00 0.00 N ATOM 192 CZ ARG A 11 12.818 5.179 34.730 1.00 0.00 C ATOM 193 NH1 ARG A 11 12.196 4.993 33.546 1.00 0.00 N ATOM 194 NH2 ARG A 11 12.530 6.225 35.481 1.00 0.00 N ATOM 0 H ARG A 11 17.293 2.431 32.260 1.00 0.00 H new ATOM 0 HA ARG A 11 17.601 1.715 34.332 1.00 0.00 H new ATOM 0 HB2 ARG A 11 14.793 0.757 33.806 1.00 0.00 H new ATOM 0 HB3 ARG A 11 15.593 0.233 35.274 1.00 0.00 H new ATOM 0 HG2 ARG A 11 14.980 2.210 36.202 1.00 0.00 H new ATOM 0 HG3 ARG A 11 16.171 2.979 35.172 1.00 0.00 H new ATOM 0 HD2 ARG A 11 14.497 3.369 33.416 1.00 0.00 H new ATOM 0 HD3 ARG A 11 13.301 2.426 34.283 1.00 0.00 H new ATOM 0 HE ARG A 11 14.190 4.476 36.063 1.00 0.00 H new ATOM 0 HH11 ARG A 11 12.425 4.182 32.971 1.00 0.00 H new ATOM 0 HH12 ARG A 11 11.497 5.663 33.226 1.00 0.00 H new ATOM 0 HH21 ARG A 11 13.005 6.358 36.374 1.00 0.00 H new ATOM 0 HH22 ARG A 11 11.832 6.900 35.169 1.00 0.00 H new ATOM 207 N GLY A 12 16.644 -1.333 33.541 1.00 0.00 N ATOM 208 CA GLY A 12 17.064 -2.723 33.486 1.00 0.00 C ATOM 209 C GLY A 12 16.028 -3.579 32.755 1.00 0.00 C ATOM 210 O GLY A 12 15.936 -4.783 32.989 1.00 0.00 O ATOM 0 H GLY A 12 15.645 -1.183 33.400 1.00 0.00 H new ATOM 0 HA2 GLY A 12 18.026 -2.796 32.978 1.00 0.00 H new ATOM 0 HA3 GLY A 12 17.208 -3.104 34.497 1.00 0.00 H new ATOM 214 N VAL A 13 15.275 -2.925 31.883 1.00 0.00 N ATOM 215 CA VAL A 13 14.249 -3.611 31.116 1.00 0.00 C ATOM 216 C VAL A 13 14.579 -3.509 29.626 1.00 0.00 C ATOM 217 O VAL A 13 15.220 -2.553 29.192 1.00 0.00 O ATOM 218 CB VAL A 13 12.870 -3.046 31.464 1.00 0.00 C ATOM 219 CG1 VAL A 13 11.766 -3.801 30.721 1.00 0.00 C ATOM 220 CG2 VAL A 13 12.632 -3.073 32.975 1.00 0.00 C ATOM 0 H VAL A 13 15.355 -1.927 31.690 1.00 0.00 H new ATOM 0 HA VAL A 13 14.225 -4.670 31.371 1.00 0.00 H new ATOM 0 HB VAL A 13 12.842 -2.006 31.139 1.00 0.00 H new ATOM 0 HG11 VAL A 13 10.796 -3.380 30.986 1.00 0.00 H new ATOM 0 HG12 VAL A 13 11.921 -3.707 29.646 1.00 0.00 H new ATOM 0 HG13 VAL A 13 11.793 -4.854 31.001 1.00 0.00 H new ATOM 0 HG21 VAL A 13 11.645 -2.666 33.195 1.00 0.00 H new ATOM 0 HG22 VAL A 13 12.689 -4.101 33.334 1.00 0.00 H new ATOM 0 HG23 VAL A 13 13.392 -2.472 33.474 1.00 0.00 H new ATOM 230 N LEU A 14 14.125 -4.507 28.882 1.00 0.00 N ATOM 231 CA LEU A 14 14.364 -4.542 27.450 1.00 0.00 C ATOM 232 C LEU A 14 13.102 -5.033 26.738 1.00 0.00 C ATOM 233 O LEU A 14 12.676 -6.170 26.935 1.00 0.00 O ATOM 234 CB LEU A 14 15.610 -5.372 27.134 1.00 0.00 C ATOM 235 CG LEU A 14 15.883 -5.635 25.651 1.00 0.00 C ATOM 236 CD1 LEU A 14 15.320 -4.509 24.782 1.00 0.00 C ATOM 237 CD2 LEU A 14 17.375 -5.861 25.401 1.00 0.00 C ATOM 0 H LEU A 14 13.593 -5.298 29.245 1.00 0.00 H new ATOM 0 HA LEU A 14 14.573 -3.540 27.075 1.00 0.00 H new ATOM 0 HB2 LEU A 14 16.477 -4.865 27.558 1.00 0.00 H new ATOM 0 HB3 LEU A 14 15.521 -6.332 27.642 1.00 0.00 H new ATOM 0 HG LEU A 14 15.366 -6.551 25.365 1.00 0.00 H new ATOM 0 HD11 LEU A 14 15.528 -4.720 23.733 1.00 0.00 H new ATOM 0 HD12 LEU A 14 14.243 -4.438 24.932 1.00 0.00 H new ATOM 0 HD13 LEU A 14 15.788 -3.565 25.061 1.00 0.00 H new ATOM 0 HD21 LEU A 14 17.542 -6.046 24.340 1.00 0.00 H new ATOM 0 HD22 LEU A 14 17.933 -4.977 25.708 1.00 0.00 H new ATOM 0 HD23 LEU A 14 17.714 -6.722 25.977 1.00 0.00 H new ATOM 249 N VAL A 15 12.538 -4.151 25.926 1.00 0.00 N ATOM 250 CA VAL A 15 11.333 -4.480 25.184 1.00 0.00 C ATOM 251 C VAL A 15 11.601 -4.322 23.686 1.00 0.00 C ATOM 252 O VAL A 15 11.493 -3.222 23.145 1.00 0.00 O ATOM 253 CB VAL A 15 10.165 -3.622 25.676 1.00 0.00 C ATOM 254 CG1 VAL A 15 8.830 -4.339 25.462 1.00 0.00 C ATOM 255 CG2 VAL A 15 10.350 -3.235 27.144 1.00 0.00 C ATOM 0 H VAL A 15 12.893 -3.208 25.766 1.00 0.00 H new ATOM 0 HA VAL A 15 11.051 -5.519 25.355 1.00 0.00 H new ATOM 0 HB VAL A 15 10.151 -2.705 25.087 1.00 0.00 H new ATOM 0 HG11 VAL A 15 8.017 -3.708 25.820 1.00 0.00 H new ATOM 0 HG12 VAL A 15 8.692 -4.541 24.400 1.00 0.00 H new ATOM 0 HG13 VAL A 15 8.829 -5.279 26.013 1.00 0.00 H new ATOM 0 HG21 VAL A 15 9.507 -2.626 27.469 1.00 0.00 H new ATOM 0 HG22 VAL A 15 10.402 -4.137 27.754 1.00 0.00 H new ATOM 0 HG23 VAL A 15 11.273 -2.666 27.257 1.00 0.00 H new ATOM 265 N ARG A 16 11.947 -5.436 23.058 1.00 0.00 N ATOM 266 CA ARG A 16 12.232 -5.434 21.634 1.00 0.00 C ATOM 267 C ARG A 16 10.955 -5.707 20.836 1.00 0.00 C ATOM 268 O ARG A 16 10.501 -6.847 20.756 1.00 0.00 O ATOM 269 CB ARG A 16 13.281 -6.491 21.281 1.00 0.00 C ATOM 270 CG ARG A 16 14.633 -6.154 21.912 1.00 0.00 C ATOM 271 CD ARG A 16 15.725 -7.100 21.407 1.00 0.00 C ATOM 272 NE ARG A 16 15.168 -8.017 20.387 1.00 0.00 N ATOM 273 CZ ARG A 16 14.549 -9.181 20.674 1.00 0.00 C ATOM 274 NH1 ARG A 16 14.401 -9.582 21.955 1.00 0.00 N ATOM 275 NH2 ARG A 16 14.089 -9.923 19.683 1.00 0.00 N ATOM 0 H ARG A 16 12.036 -6.346 23.510 1.00 0.00 H new ATOM 0 HA ARG A 16 12.622 -4.450 21.376 1.00 0.00 H new ATOM 0 HB2 ARG A 16 12.948 -7.469 21.628 1.00 0.00 H new ATOM 0 HB3 ARG A 16 13.387 -6.556 20.198 1.00 0.00 H new ATOM 0 HG2 ARG A 16 14.902 -5.124 21.677 1.00 0.00 H new ATOM 0 HG3 ARG A 16 14.559 -6.224 22.997 1.00 0.00 H new ATOM 0 HD2 ARG A 16 16.547 -6.525 20.981 1.00 0.00 H new ATOM 0 HD3 ARG A 16 16.134 -7.673 22.239 1.00 0.00 H new ATOM 0 HE ARG A 16 15.258 -7.752 19.406 1.00 0.00 H new ATOM 0 HH11 ARG A 16 14.759 -9.003 22.715 1.00 0.00 H new ATOM 0 HH12 ARG A 16 13.932 -10.464 22.162 1.00 0.00 H new ATOM 0 HH21 ARG A 16 14.204 -9.613 18.718 1.00 0.00 H new ATOM 0 HH22 ARG A 16 13.619 -10.806 19.883 1.00 0.00 H new ATOM 288 N TYR A 17 10.412 -4.641 20.268 1.00 0.00 N ATOM 289 CA TYR A 17 9.196 -4.750 19.480 1.00 0.00 C ATOM 290 C TYR A 17 9.519 -5.021 18.009 1.00 0.00 C ATOM 291 O TYR A 17 10.587 -4.649 17.525 1.00 0.00 O ATOM 292 CB TYR A 17 8.495 -3.395 19.595 1.00 0.00 C ATOM 293 CG TYR A 17 6.969 -3.475 19.516 1.00 0.00 C ATOM 294 CD1 TYR A 17 6.345 -3.563 18.288 1.00 0.00 C ATOM 295 CD2 TYR A 17 6.217 -3.459 20.673 1.00 0.00 C ATOM 296 CE1 TYR A 17 4.909 -3.639 18.215 1.00 0.00 C ATOM 297 CE2 TYR A 17 4.781 -3.535 20.599 1.00 0.00 C ATOM 298 CZ TYR A 17 4.198 -3.621 19.374 1.00 0.00 C ATOM 299 OH TYR A 17 2.842 -3.692 19.304 1.00 0.00 O ATOM 0 H TYR A 17 10.792 -3.697 20.338 1.00 0.00 H new ATOM 0 HA TYR A 17 8.577 -5.572 19.841 1.00 0.00 H new ATOM 0 HB2 TYR A 17 8.776 -2.931 20.541 1.00 0.00 H new ATOM 0 HB3 TYR A 17 8.856 -2.742 18.800 1.00 0.00 H new ATOM 0 HD1 TYR A 17 6.933 -3.575 17.382 1.00 0.00 H new ATOM 0 HD2 TYR A 17 6.705 -3.389 21.634 1.00 0.00 H new ATOM 0 HE1 TYR A 17 4.408 -3.709 17.261 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.181 -3.524 21.497 1.00 0.00 H new ATOM 0 HH TYR A 17 2.466 -3.670 20.209 1.00 0.00 H new ATOM 309 N ARG A 18 8.576 -5.666 17.338 1.00 0.00 N ATOM 310 CA ARG A 18 8.746 -5.991 15.932 1.00 0.00 C ATOM 311 C ARG A 18 7.385 -6.069 15.237 1.00 0.00 C ATOM 312 O ARG A 18 6.352 -6.165 15.896 1.00 0.00 O ATOM 313 CB ARG A 18 9.476 -7.325 15.759 1.00 0.00 C ATOM 314 CG ARG A 18 9.053 -8.325 16.837 1.00 0.00 C ATOM 315 CD ARG A 18 9.648 -9.708 16.565 1.00 0.00 C ATOM 316 NE ARG A 18 10.687 -10.019 17.572 1.00 0.00 N ATOM 317 CZ ARG A 18 10.433 -10.578 18.774 1.00 0.00 C ATOM 318 NH1 ARG A 18 9.169 -10.893 19.130 1.00 0.00 N ATOM 319 NH2 ARG A 18 11.439 -10.812 19.597 1.00 0.00 N ATOM 0 H ARG A 18 7.691 -5.972 17.742 1.00 0.00 H new ATOM 0 HA ARG A 18 9.345 -5.201 15.479 1.00 0.00 H new ATOM 0 HB2 ARG A 18 9.261 -7.736 14.772 1.00 0.00 H new ATOM 0 HB3 ARG A 18 10.553 -7.164 15.810 1.00 0.00 H new ATOM 0 HG2 ARG A 18 9.379 -7.971 17.815 1.00 0.00 H new ATOM 0 HG3 ARG A 18 7.966 -8.393 16.869 1.00 0.00 H new ATOM 0 HD2 ARG A 18 8.863 -10.463 16.596 1.00 0.00 H new ATOM 0 HD3 ARG A 18 10.079 -9.737 15.564 1.00 0.00 H new ATOM 0 HE ARG A 18 11.656 -9.797 17.343 1.00 0.00 H new ATOM 0 HH11 ARG A 18 8.398 -10.709 18.489 1.00 0.00 H new ATOM 0 HH12 ARG A 18 8.986 -11.315 20.040 1.00 0.00 H new ATOM 0 HH21 ARG A 18 12.391 -10.571 19.321 1.00 0.00 H new ATOM 0 HH22 ARG A 18 11.264 -11.234 20.509 1.00 0.00 H new ATOM 332 N ARG A 19 7.430 -6.024 13.913 1.00 0.00 N ATOM 333 CA ARG A 19 6.213 -6.088 13.121 1.00 0.00 C ATOM 334 C ARG A 19 6.546 -6.011 11.630 1.00 0.00 C ATOM 335 O ARG A 19 7.537 -5.393 11.242 1.00 0.00 O ATOM 336 CB ARG A 19 5.260 -4.947 13.483 1.00 0.00 C ATOM 337 CG ARG A 19 3.822 -5.288 13.085 1.00 0.00 C ATOM 338 CD ARG A 19 3.541 -4.874 11.639 1.00 0.00 C ATOM 339 NE ARG A 19 2.235 -4.184 11.555 1.00 0.00 N ATOM 340 CZ ARG A 19 2.018 -2.920 11.978 1.00 0.00 C ATOM 341 NH1 ARG A 19 3.022 -2.197 12.519 1.00 0.00 N ATOM 342 NH2 ARG A 19 0.810 -2.402 11.855 1.00 0.00 N ATOM 0 H ARG A 19 8.289 -5.944 13.369 1.00 0.00 H new ATOM 0 HA ARG A 19 5.724 -7.038 13.339 1.00 0.00 H new ATOM 0 HB2 ARG A 19 5.309 -4.754 14.555 1.00 0.00 H new ATOM 0 HB3 ARG A 19 5.574 -4.033 12.980 1.00 0.00 H new ATOM 0 HG2 ARG A 19 3.653 -6.359 13.200 1.00 0.00 H new ATOM 0 HG3 ARG A 19 3.126 -4.782 13.754 1.00 0.00 H new ATOM 0 HD2 ARG A 19 4.333 -4.217 11.280 1.00 0.00 H new ATOM 0 HD3 ARG A 19 3.539 -5.753 10.994 1.00 0.00 H new ATOM 0 HE ARG A 19 1.449 -4.695 11.152 1.00 0.00 H new ATOM 0 HH11 ARG A 19 3.952 -2.605 12.611 1.00 0.00 H new ATOM 0 HH12 ARG A 19 2.850 -1.243 12.836 1.00 0.00 H new ATOM 0 HH21 ARG A 19 0.057 -2.955 11.445 1.00 0.00 H new ATOM 0 HH22 ARG A 19 0.629 -1.449 12.170 1.00 0.00 H new ATOM 355 N CYS A 20 5.700 -6.648 10.834 1.00 0.00 N ATOM 356 CA CYS A 20 5.892 -6.660 9.393 1.00 0.00 C ATOM 357 C CYS A 20 4.520 -6.776 8.727 1.00 0.00 C ATOM 358 O CYS A 20 3.625 -7.437 9.251 1.00 0.00 O ATOM 359 CB CYS A 20 6.836 -7.783 8.958 1.00 0.00 C ATOM 360 SG CYS A 20 8.536 -7.659 9.623 1.00 0.00 S ATOM 0 H CYS A 20 4.880 -7.160 11.159 1.00 0.00 H new ATOM 0 HA CYS A 20 6.369 -5.732 9.079 1.00 0.00 H new ATOM 0 HB2 CYS A 20 6.409 -8.737 9.267 1.00 0.00 H new ATOM 0 HB3 CYS A 20 6.887 -7.794 7.869 1.00 0.00 H new ATOM 365 N TRP A 21 4.398 -6.123 7.581 1.00 0.00 N ATOM 366 CA TRP A 21 3.150 -6.144 6.837 1.00 0.00 C ATOM 367 C TRP A 21 3.482 -5.995 5.351 1.00 0.00 C ATOM 368 O TRP A 21 3.683 -6.989 4.653 1.00 0.00 O ATOM 369 CB TRP A 21 2.189 -5.067 7.345 1.00 0.00 C ATOM 370 CG TRP A 21 0.993 -4.815 6.425 1.00 0.00 C ATOM 371 CD1 TRP A 21 -0.294 -5.118 6.644 1.00 0.00 C ATOM 372 CD2 TRP A 21 1.026 -4.192 5.124 1.00 0.00 C ATOM 373 NE1 TRP A 21 -1.090 -4.737 5.583 1.00 0.00 N ATOM 374 CE2 TRP A 21 -0.262 -4.156 4.629 1.00 0.00 C ATOM 375 CE3 TRP A 21 2.107 -3.675 4.389 1.00 0.00 C ATOM 376 CZ2 TRP A 21 -0.589 -3.613 3.381 1.00 0.00 C ATOM 377 CZ3 TRP A 21 1.764 -3.137 3.143 1.00 0.00 C ATOM 378 CH2 TRP A 21 0.473 -3.093 2.631 1.00 0.00 C ATOM 0 H TRP A 21 5.143 -5.576 7.149 1.00 0.00 H new ATOM 0 HA TRP A 21 2.630 -7.091 6.985 1.00 0.00 H new ATOM 0 HB2 TRP A 21 1.822 -5.357 8.329 1.00 0.00 H new ATOM 0 HB3 TRP A 21 2.739 -4.135 7.472 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -0.662 -5.600 7.538 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -2.100 -4.859 5.512 1.00 0.00 H new ATOM 0 HE3 TRP A 21 3.122 -3.692 4.757 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -1.605 -3.596 3.016 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 2.559 -2.727 2.537 1.00 0.00 H new ATOM 0 HH2 TRP A 21 0.289 -2.660 1.659 1.00 0.00 H new ATOM 390 N ARG B 31 8.669 -0.195 3.058 1.00 0.00 N ATOM 391 CA ARG B 31 9.498 0.661 3.889 1.00 0.00 C ATOM 392 C ARG B 31 10.067 -0.133 5.067 1.00 0.00 C ATOM 393 O ARG B 31 9.783 -1.321 5.215 1.00 0.00 O ATOM 394 CB ARG B 31 8.699 1.851 4.424 1.00 0.00 C ATOM 395 CG ARG B 31 8.781 3.041 3.466 1.00 0.00 C ATOM 396 CD ARG B 31 8.495 2.607 2.027 1.00 0.00 C ATOM 397 NE ARG B 31 7.067 2.247 1.880 1.00 0.00 N ATOM 398 CZ ARG B 31 6.451 2.061 0.694 1.00 0.00 C ATOM 399 NH1 ARG B 31 7.134 2.201 -0.462 1.00 0.00 N ATOM 400 NH2 ARG B 31 5.171 1.742 0.680 1.00 0.00 N ATOM 0 HA ARG B 31 10.314 1.035 3.270 1.00 0.00 H new ATOM 0 HB2 ARG B 31 7.657 1.562 4.562 1.00 0.00 H new ATOM 0 HB3 ARG B 31 9.082 2.140 5.403 1.00 0.00 H new ATOM 0 HG2 ARG B 31 8.065 3.806 3.768 1.00 0.00 H new ATOM 0 HG3 ARG B 31 9.772 3.491 3.524 1.00 0.00 H new ATOM 0 HD2 ARG B 31 8.748 3.413 1.338 1.00 0.00 H new ATOM 0 HD3 ARG B 31 9.122 1.755 1.764 1.00 0.00 H new ATOM 0 HE ARG B 31 6.513 2.132 2.729 1.00 0.00 H new ATOM 0 HH11 ARG B 31 8.123 2.449 -0.443 1.00 0.00 H new ATOM 0 HH12 ARG B 31 6.661 2.059 -1.354 1.00 0.00 H new ATOM 0 HH21 ARG B 31 4.661 1.639 1.558 1.00 0.00 H new ATOM 0 HH22 ARG B 31 4.691 1.598 -0.208 1.00 0.00 H new ATOM 413 N TRP B 32 10.859 0.555 5.876 1.00 0.00 N ATOM 414 CA TRP B 32 11.470 -0.071 7.036 1.00 0.00 C ATOM 415 C TRP B 32 11.518 0.965 8.162 1.00 0.00 C ATOM 416 O TRP B 32 12.340 1.879 8.134 1.00 0.00 O ATOM 417 CB TRP B 32 12.846 -0.642 6.690 1.00 0.00 C ATOM 418 CG TRP B 32 12.814 -2.095 6.211 1.00 0.00 C ATOM 419 CD1 TRP B 32 12.589 -2.549 4.970 1.00 0.00 C ATOM 420 CD2 TRP B 32 13.025 -3.272 7.019 1.00 0.00 C ATOM 421 NE1 TRP B 32 12.639 -3.927 4.920 1.00 0.00 N ATOM 422 CE2 TRP B 32 12.912 -4.380 6.205 1.00 0.00 C ATOM 423 CE3 TRP B 32 13.302 -3.395 8.392 1.00 0.00 C ATOM 424 CZ2 TRP B 32 13.062 -5.692 6.672 1.00 0.00 C ATOM 425 CZ3 TRP B 32 13.448 -4.712 8.842 1.00 0.00 C ATOM 426 CH2 TRP B 32 13.338 -5.839 8.037 1.00 0.00 C ATOM 0 H TRP B 32 11.092 1.540 5.751 1.00 0.00 H new ATOM 0 HA TRP B 32 10.878 -0.923 7.371 1.00 0.00 H new ATOM 0 HB2 TRP B 32 13.300 -0.025 5.915 1.00 0.00 H new ATOM 0 HB3 TRP B 32 13.488 -0.574 7.568 1.00 0.00 H new ATOM 0 HD1 TRP B 32 12.393 -1.916 4.117 1.00 0.00 H new ATOM 0 HE1 TRP B 32 12.501 -4.507 4.092 1.00 0.00 H new ATOM 0 HE3 TRP B 32 13.395 -2.541 9.047 1.00 0.00 H new ATOM 0 HZ2 TRP B 32 12.970 -6.544 6.015 1.00 0.00 H new ATOM 0 HZ3 TRP B 32 13.661 -4.863 9.890 1.00 0.00 H new ATOM 0 HH2 TRP B 32 13.465 -6.824 8.462 1.00 0.00 H new ATOM 437 N CYS B 33 10.626 0.787 9.125 1.00 0.00 N ATOM 438 CA CYS B 33 10.557 1.694 10.258 1.00 0.00 C ATOM 439 C CYS B 33 11.493 1.173 11.350 1.00 0.00 C ATOM 440 O CYS B 33 11.786 -0.021 11.403 1.00 0.00 O ATOM 441 CB CYS B 33 9.123 1.857 10.766 1.00 0.00 C ATOM 442 SG CYS B 33 8.189 3.232 10.001 1.00 0.00 S ATOM 0 H CYS B 33 9.945 0.028 9.144 1.00 0.00 H new ATOM 0 HA CYS B 33 10.879 2.689 9.950 1.00 0.00 H new ATOM 0 HB2 CYS B 33 8.582 0.927 10.590 1.00 0.00 H new ATOM 0 HB3 CYS B 33 9.150 2.011 11.845 1.00 0.00 H new ATOM 447 N VAL B 34 11.938 2.093 12.193 1.00 0.00 N ATOM 448 CA VAL B 34 12.835 1.741 13.280 1.00 0.00 C ATOM 449 C VAL B 34 12.612 2.700 14.451 1.00 0.00 C ATOM 450 O VAL B 34 12.691 3.916 14.286 1.00 0.00 O ATOM 451 CB VAL B 34 14.282 1.731 12.782 1.00 0.00 C ATOM 452 CG1 VAL B 34 14.496 0.632 11.740 1.00 0.00 C ATOM 453 CG2 VAL B 34 14.679 3.100 12.225 1.00 0.00 C ATOM 0 H VAL B 34 11.694 3.082 12.145 1.00 0.00 H new ATOM 0 HA VAL B 34 12.622 0.734 13.640 1.00 0.00 H new ATOM 0 HB VAL B 34 14.928 1.515 13.633 1.00 0.00 H new ATOM 0 HG11 VAL B 34 15.532 0.647 11.403 1.00 0.00 H new ATOM 0 HG12 VAL B 34 14.273 -0.338 12.184 1.00 0.00 H new ATOM 0 HG13 VAL B 34 13.835 0.803 10.890 1.00 0.00 H new ATOM 0 HG21 VAL B 34 15.712 3.066 11.878 1.00 0.00 H new ATOM 0 HG22 VAL B 34 14.025 3.358 11.392 1.00 0.00 H new ATOM 0 HG23 VAL B 34 14.584 3.853 13.008 1.00 0.00 H new ATOM 463 N TYR B 35 12.337 2.116 15.608 1.00 0.00 N ATOM 464 CA TYR B 35 12.102 2.904 16.807 1.00 0.00 C ATOM 465 C TYR B 35 12.669 2.204 18.043 1.00 0.00 C ATOM 466 O TYR B 35 12.122 1.200 18.498 1.00 0.00 O ATOM 467 CB TYR B 35 10.582 3.012 16.948 1.00 0.00 C ATOM 468 CG TYR B 35 10.111 4.301 17.624 1.00 0.00 C ATOM 469 CD1 TYR B 35 10.234 4.448 18.991 1.00 0.00 C ATOM 470 CD2 TYR B 35 9.563 5.317 16.868 1.00 0.00 C ATOM 471 CE1 TYR B 35 9.790 5.661 19.627 1.00 0.00 C ATOM 472 CE2 TYR B 35 9.119 6.530 17.504 1.00 0.00 C ATOM 473 CZ TYR B 35 9.254 6.642 18.852 1.00 0.00 C ATOM 474 OH TYR B 35 8.835 7.788 19.454 1.00 0.00 O ATOM 0 H TYR B 35 12.272 1.107 15.741 1.00 0.00 H new ATOM 0 HA TYR B 35 12.585 3.878 16.728 1.00 0.00 H new ATOM 0 HB2 TYR B 35 10.130 2.946 15.958 1.00 0.00 H new ATOM 0 HB3 TYR B 35 10.219 2.159 17.522 1.00 0.00 H new ATOM 0 HD1 TYR B 35 10.663 3.653 19.583 1.00 0.00 H new ATOM 0 HD2 TYR B 35 9.467 5.202 15.798 1.00 0.00 H new ATOM 0 HE1 TYR B 35 9.881 5.789 20.696 1.00 0.00 H new ATOM 0 HE2 TYR B 35 8.689 7.333 16.923 1.00 0.00 H new ATOM 0 HH TYR B 35 8.476 8.400 18.778 1.00 0.00 H new ATOM 484 N ALA B 36 13.758 2.761 18.552 1.00 0.00 N ATOM 485 CA ALA B 36 14.405 2.203 19.727 1.00 0.00 C ATOM 486 C ALA B 36 14.595 3.305 20.772 1.00 0.00 C ATOM 487 O ALA B 36 14.548 4.489 20.444 1.00 0.00 O ATOM 488 CB ALA B 36 15.728 1.550 19.321 1.00 0.00 C ATOM 0 H ALA B 36 14.209 3.593 18.172 1.00 0.00 H new ATOM 0 HA ALA B 36 13.783 1.428 20.175 1.00 0.00 H new ATOM 0 HB1 ALA B 36 16.213 1.132 20.203 1.00 0.00 H new ATOM 0 HB2 ALA B 36 15.535 0.755 18.601 1.00 0.00 H new ATOM 0 HB3 ALA B 36 16.379 2.298 18.869 1.00 0.00 H new ATOM 494 N TYR B 37 14.806 2.875 22.007 1.00 0.00 N ATOM 495 CA TYR B 37 15.003 3.810 23.101 1.00 0.00 C ATOM 496 C TYR B 37 15.903 3.208 24.182 1.00 0.00 C ATOM 497 O TYR B 37 15.420 2.770 25.225 1.00 0.00 O ATOM 498 CB TYR B 37 13.616 4.065 23.694 1.00 0.00 C ATOM 499 CG TYR B 37 13.516 5.353 24.514 1.00 0.00 C ATOM 500 CD1 TYR B 37 14.094 5.421 25.765 1.00 0.00 C ATOM 501 CD2 TYR B 37 12.848 6.447 24.002 1.00 0.00 C ATOM 502 CE1 TYR B 37 14.000 6.633 26.537 1.00 0.00 C ATOM 503 CE2 TYR B 37 12.754 7.659 24.774 1.00 0.00 C ATOM 504 CZ TYR B 37 13.335 7.692 26.003 1.00 0.00 C ATOM 505 OH TYR B 37 13.246 8.837 26.732 1.00 0.00 O ATOM 0 H TYR B 37 14.845 1.891 22.274 1.00 0.00 H new ATOM 0 HA TYR B 37 15.479 4.723 22.743 1.00 0.00 H new ATOM 0 HB2 TYR B 37 12.888 4.105 22.884 1.00 0.00 H new ATOM 0 HB3 TYR B 37 13.342 3.221 24.327 1.00 0.00 H new ATOM 0 HD1 TYR B 37 14.617 4.565 26.165 1.00 0.00 H new ATOM 0 HD2 TYR B 37 12.396 6.394 23.023 1.00 0.00 H new ATOM 0 HE1 TYR B 37 14.447 6.699 27.518 1.00 0.00 H new ATOM 0 HE2 TYR B 37 12.234 8.522 24.386 1.00 0.00 H new ATOM 0 HH TYR B 37 12.744 9.509 26.225 1.00 0.00 H new ATOM 515 N VAL B 38 17.197 3.205 23.895 1.00 0.00 N ATOM 516 CA VAL B 38 18.169 2.664 24.830 1.00 0.00 C ATOM 517 C VAL B 38 18.880 3.815 25.544 1.00 0.00 C ATOM 518 O VAL B 38 19.158 4.849 24.937 1.00 0.00 O ATOM 519 CB VAL B 38 19.133 1.728 24.098 1.00 0.00 C ATOM 520 CG1 VAL B 38 20.212 1.201 25.046 1.00 0.00 C ATOM 521 CG2 VAL B 38 18.379 0.576 23.431 1.00 0.00 C ATOM 0 H VAL B 38 17.594 3.568 23.029 1.00 0.00 H new ATOM 0 HA VAL B 38 17.672 2.066 25.594 1.00 0.00 H new ATOM 0 HB VAL B 38 19.627 2.303 23.315 1.00 0.00 H new ATOM 0 HG11 VAL B 38 20.884 0.538 24.500 1.00 0.00 H new ATOM 0 HG12 VAL B 38 20.779 2.038 25.453 1.00 0.00 H new ATOM 0 HG13 VAL B 38 19.743 0.651 25.861 1.00 0.00 H new ATOM 0 HG21 VAL B 38 19.088 -0.074 22.918 1.00 0.00 H new ATOM 0 HG22 VAL B 38 17.845 0.003 24.189 1.00 0.00 H new ATOM 0 HG23 VAL B 38 17.666 0.977 22.710 1.00 0.00 H new ATOM 531 N ARG B 39 19.153 3.598 26.822 1.00 0.00 N ATOM 532 CA ARG B 39 19.826 4.605 27.625 1.00 0.00 C ATOM 533 C ARG B 39 20.910 3.957 28.488 1.00 0.00 C ATOM 534 O ARG B 39 20.689 2.903 29.081 1.00 0.00 O ATOM 535 CB ARG B 39 18.835 5.341 28.529 1.00 0.00 C ATOM 536 CG ARG B 39 19.398 6.693 28.973 1.00 0.00 C ATOM 537 CD ARG B 39 18.344 7.503 29.730 1.00 0.00 C ATOM 538 NE ARG B 39 18.639 7.487 31.180 1.00 0.00 N ATOM 539 CZ ARG B 39 17.878 8.097 32.114 1.00 0.00 C ATOM 540 NH1 ARG B 39 16.770 8.779 31.756 1.00 0.00 N ATOM 541 NH2 ARG B 39 18.235 8.018 33.382 1.00 0.00 N ATOM 0 H ARG B 39 18.920 2.740 27.321 1.00 0.00 H new ATOM 0 HA ARG B 39 20.281 5.324 26.944 1.00 0.00 H new ATOM 0 HB2 ARG B 39 17.895 5.491 27.998 1.00 0.00 H new ATOM 0 HB3 ARG B 39 18.613 4.730 29.404 1.00 0.00 H new ATOM 0 HG2 ARG B 39 20.269 6.537 29.610 1.00 0.00 H new ATOM 0 HG3 ARG B 39 19.737 7.254 28.102 1.00 0.00 H new ATOM 0 HD2 ARG B 39 18.331 8.530 29.364 1.00 0.00 H new ATOM 0 HD3 ARG B 39 17.353 7.087 29.547 1.00 0.00 H new ATOM 0 HE ARG B 39 19.469 6.984 31.494 1.00 0.00 H new ATOM 0 HH11 ARG B 39 16.502 8.837 30.774 1.00 0.00 H new ATOM 0 HH12 ARG B 39 16.201 9.237 32.468 1.00 0.00 H new ATOM 0 HH21 ARG B 39 19.075 7.502 33.644 1.00 0.00 H new ATOM 0 HH22 ARG B 39 17.671 8.473 34.100 1.00 0.00 H new ATOM 554 N ILE B 40 22.059 4.616 28.532 1.00 0.00 N ATOM 555 CA ILE B 40 23.178 4.117 29.313 1.00 0.00 C ATOM 556 C ILE B 40 23.958 5.300 29.891 1.00 0.00 C ATOM 557 O ILE B 40 23.828 6.427 29.414 1.00 0.00 O ATOM 558 CB ILE B 40 24.035 3.166 28.476 1.00 0.00 C ATOM 559 CG1 ILE B 40 23.378 1.789 28.366 1.00 0.00 C ATOM 560 CG2 ILE B 40 25.459 3.079 29.029 1.00 0.00 C ATOM 561 CD1 ILE B 40 24.385 0.675 28.661 1.00 0.00 C ATOM 0 H ILE B 40 22.239 5.491 28.040 1.00 0.00 H new ATOM 0 HA ILE B 40 22.820 3.527 30.157 1.00 0.00 H new ATOM 0 HB ILE B 40 24.106 3.571 27.466 1.00 0.00 H new ATOM 0 HG12 ILE B 40 22.543 1.724 29.064 1.00 0.00 H new ATOM 0 HG13 ILE B 40 22.967 1.657 27.365 1.00 0.00 H new ATOM 0 HG21 ILE B 40 26.047 2.396 28.415 1.00 0.00 H new ATOM 0 HG22 ILE B 40 25.917 4.068 29.012 1.00 0.00 H new ATOM 0 HG23 ILE B 40 25.429 2.711 30.054 1.00 0.00 H new ATOM 0 HD11 ILE B 40 23.892 -0.293 28.576 1.00 0.00 H new ATOM 0 HD12 ILE B 40 25.206 0.728 27.946 1.00 0.00 H new ATOM 0 HD13 ILE B 40 24.775 0.796 29.672 1.00 0.00 H new ATOM 573 N ARG B 41 24.751 5.004 30.910 1.00 0.00 N ATOM 574 CA ARG B 41 25.552 6.029 31.558 1.00 0.00 C ATOM 575 C ARG B 41 24.734 7.309 31.735 1.00 0.00 C ATOM 576 O ARG B 41 24.054 7.480 32.746 1.00 0.00 O ATOM 577 CB ARG B 41 26.808 6.343 30.743 1.00 0.00 C ATOM 578 CG ARG B 41 27.838 5.219 30.866 1.00 0.00 C ATOM 579 CD ARG B 41 28.406 5.148 32.285 1.00 0.00 C ATOM 580 NE ARG B 41 29.883 5.229 32.244 1.00 0.00 N ATOM 581 CZ ARG B 41 30.687 4.925 33.285 1.00 0.00 C ATOM 582 NH1 ARG B 41 30.162 4.515 34.460 1.00 0.00 N ATOM 583 NH2 ARG B 41 31.994 5.033 33.137 1.00 0.00 N ATOM 0 H ARG B 41 24.856 4.069 31.303 1.00 0.00 H new ATOM 0 HA ARG B 41 25.852 5.648 32.534 1.00 0.00 H new ATOM 0 HB2 ARG B 41 26.540 6.483 29.696 1.00 0.00 H new ATOM 0 HB3 ARG B 41 27.245 7.280 31.088 1.00 0.00 H new ATOM 0 HG2 ARG B 41 27.375 4.267 30.608 1.00 0.00 H new ATOM 0 HG3 ARG B 41 28.647 5.383 30.154 1.00 0.00 H new ATOM 0 HD2 ARG B 41 28.006 5.964 32.887 1.00 0.00 H new ATOM 0 HD3 ARG B 41 28.098 4.218 32.763 1.00 0.00 H new ATOM 0 HE ARG B 41 30.321 5.534 31.375 1.00 0.00 H new ATOM 0 HH11 ARG B 41 29.151 4.433 34.566 1.00 0.00 H new ATOM 0 HH12 ARG B 41 30.777 4.287 35.241 1.00 0.00 H new ATOM 0 HH21 ARG B 41 32.383 5.342 32.246 1.00 0.00 H new ATOM 0 HH22 ARG B 41 32.616 4.807 33.914 1.00 0.00 H new ATOM 596 N GLY B 42 24.825 8.175 30.737 1.00 0.00 N ATOM 597 CA GLY B 42 24.102 9.435 30.770 1.00 0.00 C ATOM 598 C GLY B 42 23.789 9.925 29.354 1.00 0.00 C ATOM 599 O GLY B 42 23.765 11.128 29.102 1.00 0.00 O ATOM 0 H GLY B 42 25.389 8.029 29.900 1.00 0.00 H new ATOM 0 HA2 GLY B 42 23.175 9.312 31.329 1.00 0.00 H new ATOM 0 HA3 GLY B 42 24.694 10.184 31.295 1.00 0.00 H new ATOM 603 N VAL B 43 23.558 8.967 28.468 1.00 0.00 N ATOM 604 CA VAL B 43 23.249 9.286 27.085 1.00 0.00 C ATOM 605 C VAL B 43 22.060 8.440 26.625 1.00 0.00 C ATOM 606 O VAL B 43 22.130 7.212 26.625 1.00 0.00 O ATOM 607 CB VAL B 43 24.491 9.095 26.213 1.00 0.00 C ATOM 608 CG1 VAL B 43 24.489 10.071 25.034 1.00 0.00 C ATOM 609 CG2 VAL B 43 25.769 9.239 27.042 1.00 0.00 C ATOM 0 H VAL B 43 23.579 7.970 28.681 1.00 0.00 H new ATOM 0 HA VAL B 43 22.960 10.333 26.990 1.00 0.00 H new ATOM 0 HB VAL B 43 24.465 8.083 25.809 1.00 0.00 H new ATOM 0 HG11 VAL B 43 25.383 9.914 24.430 1.00 0.00 H new ATOM 0 HG12 VAL B 43 23.603 9.901 24.422 1.00 0.00 H new ATOM 0 HG13 VAL B 43 24.480 11.094 25.409 1.00 0.00 H new ATOM 0 HG21 VAL B 43 26.638 9.099 26.399 1.00 0.00 H new ATOM 0 HG22 VAL B 43 25.804 10.233 27.487 1.00 0.00 H new ATOM 0 HG23 VAL B 43 25.777 8.488 27.832 1.00 0.00 H new ATOM 619 N LEU B 44 20.995 9.130 26.244 1.00 0.00 N ATOM 620 CA LEU B 44 19.792 8.458 25.783 1.00 0.00 C ATOM 621 C LEU B 44 19.755 8.481 24.254 1.00 0.00 C ATOM 622 O LEU B 44 19.666 9.548 23.648 1.00 0.00 O ATOM 623 CB LEU B 44 18.552 9.069 26.438 1.00 0.00 C ATOM 624 CG LEU B 44 17.268 9.033 25.606 1.00 0.00 C ATOM 625 CD1 LEU B 44 16.867 7.593 25.279 1.00 0.00 C ATOM 626 CD2 LEU B 44 16.141 9.797 26.304 1.00 0.00 C ATOM 0 H LEU B 44 20.940 10.149 26.245 1.00 0.00 H new ATOM 0 HA LEU B 44 19.800 7.411 26.086 1.00 0.00 H new ATOM 0 HB2 LEU B 44 18.368 8.548 27.377 1.00 0.00 H new ATOM 0 HB3 LEU B 44 18.771 10.107 26.687 1.00 0.00 H new ATOM 0 HG LEU B 44 17.460 9.537 24.659 1.00 0.00 H new ATOM 0 HD11 LEU B 44 15.952 7.596 24.687 1.00 0.00 H new ATOM 0 HD12 LEU B 44 17.664 7.113 24.712 1.00 0.00 H new ATOM 0 HD13 LEU B 44 16.699 7.043 26.205 1.00 0.00 H new ATOM 0 HD21 LEU B 44 15.240 9.756 25.692 1.00 0.00 H new ATOM 0 HD22 LEU B 44 15.941 9.344 27.275 1.00 0.00 H new ATOM 0 HD23 LEU B 44 16.438 10.836 26.443 1.00 0.00 H new ATOM 638 N VAL B 45 19.825 7.292 23.674 1.00 0.00 N ATOM 639 CA VAL B 45 19.801 7.163 22.227 1.00 0.00 C ATOM 640 C VAL B 45 18.401 6.737 21.781 1.00 0.00 C ATOM 641 O VAL B 45 18.006 5.588 21.974 1.00 0.00 O ATOM 642 CB VAL B 45 20.894 6.195 21.769 1.00 0.00 C ATOM 643 CG1 VAL B 45 21.185 6.363 20.276 1.00 0.00 C ATOM 644 CG2 VAL B 45 22.166 6.373 22.599 1.00 0.00 C ATOM 0 H VAL B 45 19.898 6.409 24.180 1.00 0.00 H new ATOM 0 HA VAL B 45 20.016 8.122 21.755 1.00 0.00 H new ATOM 0 HB VAL B 45 20.530 5.180 21.927 1.00 0.00 H new ATOM 0 HG11 VAL B 45 21.965 5.663 19.976 1.00 0.00 H new ATOM 0 HG12 VAL B 45 20.279 6.163 19.704 1.00 0.00 H new ATOM 0 HG13 VAL B 45 21.518 7.383 20.083 1.00 0.00 H new ATOM 0 HG21 VAL B 45 22.927 5.673 22.253 1.00 0.00 H new ATOM 0 HG22 VAL B 45 22.533 7.393 22.487 1.00 0.00 H new ATOM 0 HG23 VAL B 45 21.945 6.180 23.649 1.00 0.00 H new ATOM 654 N ARG B 46 17.687 7.686 21.193 1.00 0.00 N ATOM 655 CA ARG B 46 16.339 7.424 20.718 1.00 0.00 C ATOM 656 C ARG B 46 16.272 7.582 19.197 1.00 0.00 C ATOM 657 O ARG B 46 16.411 8.688 18.678 1.00 0.00 O ATOM 658 CB ARG B 46 15.332 8.375 21.367 1.00 0.00 C ATOM 659 CG ARG B 46 15.544 8.448 22.881 1.00 0.00 C ATOM 660 CD ARG B 46 14.575 9.443 23.523 1.00 0.00 C ATOM 661 NE ARG B 46 15.059 10.826 23.317 1.00 0.00 N ATOM 662 CZ ARG B 46 14.362 11.930 23.660 1.00 0.00 C ATOM 663 NH1 ARG B 46 13.143 11.822 24.229 1.00 0.00 N ATOM 664 NH2 ARG B 46 14.892 13.118 23.431 1.00 0.00 N ATOM 0 H ARG B 46 18.017 8.638 21.035 1.00 0.00 H new ATOM 0 HA ARG B 46 16.084 6.400 20.992 1.00 0.00 H new ATOM 0 HB2 ARG B 46 15.434 9.370 20.933 1.00 0.00 H new ATOM 0 HB3 ARG B 46 14.318 8.037 21.154 1.00 0.00 H new ATOM 0 HG2 ARG B 46 15.401 7.461 23.320 1.00 0.00 H new ATOM 0 HG3 ARG B 46 16.571 8.746 23.094 1.00 0.00 H new ATOM 0 HD2 ARG B 46 13.582 9.328 23.088 1.00 0.00 H new ATOM 0 HD3 ARG B 46 14.482 9.236 24.589 1.00 0.00 H new ATOM 0 HE ARG B 46 15.976 10.953 22.889 1.00 0.00 H new ATOM 0 HH11 ARG B 46 12.741 10.901 24.403 1.00 0.00 H new ATOM 0 HH12 ARG B 46 12.623 12.662 24.485 1.00 0.00 H new ATOM 0 HH21 ARG B 46 15.814 13.191 23.001 1.00 0.00 H new ATOM 0 HH22 ARG B 46 14.379 13.963 23.684 1.00 0.00 H new ATOM 677 N TYR B 47 16.059 6.459 18.527 1.00 0.00 N ATOM 678 CA TYR B 47 15.972 6.459 17.076 1.00 0.00 C ATOM 679 C TYR B 47 14.514 6.424 16.615 1.00 0.00 C ATOM 680 O TYR B 47 13.709 5.660 17.146 1.00 0.00 O ATOM 681 CB TYR B 47 16.672 5.180 16.612 1.00 0.00 C ATOM 682 CG TYR B 47 17.008 5.161 15.120 1.00 0.00 C ATOM 683 CD1 TYR B 47 16.001 5.281 14.184 1.00 0.00 C ATOM 684 CD2 TYR B 47 18.318 5.025 14.709 1.00 0.00 C ATOM 685 CE1 TYR B 47 16.317 5.263 12.779 1.00 0.00 C ATOM 686 CE2 TYR B 47 18.635 5.007 13.304 1.00 0.00 C ATOM 687 CZ TYR B 47 17.618 5.127 12.409 1.00 0.00 C ATOM 688 OH TYR B 47 17.917 5.111 11.082 1.00 0.00 O ATOM 0 H TYR B 47 15.944 5.543 18.961 1.00 0.00 H new ATOM 0 HA TYR B 47 16.429 7.359 16.664 1.00 0.00 H new ATOM 0 HB2 TYR B 47 17.592 5.054 17.183 1.00 0.00 H new ATOM 0 HB3 TYR B 47 16.035 4.326 16.841 1.00 0.00 H new ATOM 0 HD1 TYR B 47 14.976 5.388 14.505 1.00 0.00 H new ATOM 0 HD2 TYR B 47 19.106 4.932 15.441 1.00 0.00 H new ATOM 0 HE1 TYR B 47 15.538 5.355 12.036 1.00 0.00 H new ATOM 0 HE2 TYR B 47 19.656 4.901 12.969 1.00 0.00 H new ATOM 0 HH TYR B 47 18.885 5.009 10.966 1.00 0.00 H new ATOM 698 N ARG B 48 14.218 7.261 15.632 1.00 0.00 N ATOM 699 CA ARG B 48 12.870 7.335 15.093 1.00 0.00 C ATOM 700 C ARG B 48 12.910 7.752 13.621 1.00 0.00 C ATOM 701 O ARG B 48 13.155 8.916 13.308 1.00 0.00 O ATOM 702 CB ARG B 48 12.018 8.336 15.876 1.00 0.00 C ATOM 703 CG ARG B 48 12.854 9.539 16.320 1.00 0.00 C ATOM 704 CD ARG B 48 12.140 10.852 15.995 1.00 0.00 C ATOM 705 NE ARG B 48 10.686 10.710 16.232 1.00 0.00 N ATOM 706 CZ ARG B 48 9.769 11.639 15.889 1.00 0.00 C ATOM 707 NH1 ARG B 48 10.148 12.788 15.290 1.00 0.00 N ATOM 708 NH2 ARG B 48 8.495 11.407 16.148 1.00 0.00 N ATOM 0 H ARG B 48 14.888 7.894 15.195 1.00 0.00 H new ATOM 0 HA ARG B 48 12.422 6.345 15.183 1.00 0.00 H new ATOM 0 HB2 ARG B 48 11.187 8.675 15.257 1.00 0.00 H new ATOM 0 HB3 ARG B 48 11.586 7.847 16.749 1.00 0.00 H new ATOM 0 HG2 ARG B 48 13.043 9.479 17.392 1.00 0.00 H new ATOM 0 HG3 ARG B 48 13.824 9.516 15.823 1.00 0.00 H new ATOM 0 HD2 ARG B 48 12.541 11.656 16.613 1.00 0.00 H new ATOM 0 HD3 ARG B 48 12.322 11.127 14.956 1.00 0.00 H new ATOM 0 HE ARG B 48 10.356 9.857 16.683 1.00 0.00 H new ATOM 0 HH11 ARG B 48 11.134 12.959 15.093 1.00 0.00 H new ATOM 0 HH12 ARG B 48 9.448 13.485 15.034 1.00 0.00 H new ATOM 0 HH21 ARG B 48 8.217 10.536 16.601 1.00 0.00 H new ATOM 0 HH22 ARG B 48 7.789 12.099 15.895 1.00 0.00 H new ATOM 721 N ARG B 49 12.664 6.778 12.757 1.00 0.00 N ATOM 722 CA ARG B 49 12.668 7.029 11.325 1.00 0.00 C ATOM 723 C ARG B 49 12.361 5.740 10.560 1.00 0.00 C ATOM 724 O ARG B 49 12.362 4.655 11.139 1.00 0.00 O ATOM 725 CB ARG B 49 14.021 7.576 10.866 1.00 0.00 C ATOM 726 CG ARG B 49 13.882 8.350 9.554 1.00 0.00 C ATOM 727 CD ARG B 49 12.615 9.208 9.555 1.00 0.00 C ATOM 728 NE ARG B 49 12.508 9.952 10.830 1.00 0.00 N ATOM 729 CZ ARG B 49 11.350 10.434 11.330 1.00 0.00 C ATOM 730 NH1 ARG B 49 10.189 10.255 10.665 1.00 0.00 N ATOM 731 NH2 ARG B 49 11.371 11.084 12.479 1.00 0.00 N ATOM 0 H ARG B 49 12.461 5.814 13.021 1.00 0.00 H new ATOM 0 HA ARG B 49 11.898 7.772 11.116 1.00 0.00 H new ATOM 0 HB2 ARG B 49 14.434 8.228 11.635 1.00 0.00 H new ATOM 0 HB3 ARG B 49 14.724 6.754 10.735 1.00 0.00 H new ATOM 0 HG2 ARG B 49 14.756 8.985 9.408 1.00 0.00 H new ATOM 0 HG3 ARG B 49 13.852 7.652 8.717 1.00 0.00 H new ATOM 0 HD2 ARG B 49 12.638 9.906 8.718 1.00 0.00 H new ATOM 0 HD3 ARG B 49 11.738 8.576 9.419 1.00 0.00 H new ATOM 0 HE ARG B 49 13.362 10.111 11.364 1.00 0.00 H new ATOM 0 HH11 ARG B 49 10.182 9.752 9.778 1.00 0.00 H new ATOM 0 HH12 ARG B 49 9.319 10.622 11.050 1.00 0.00 H new ATOM 0 HH21 ARG B 49 12.253 11.215 12.975 1.00 0.00 H new ATOM 0 HH22 ARG B 49 10.505 11.455 12.871 1.00 0.00 H new ATOM 744 N CYS B 50 12.107 5.902 9.270 1.00 0.00 N ATOM 745 CA CYS B 50 11.799 4.765 8.419 1.00 0.00 C ATOM 746 C CYS B 50 12.424 5.011 7.044 1.00 0.00 C ATOM 747 O CYS B 50 12.642 6.156 6.653 1.00 0.00 O ATOM 748 CB CYS B 50 10.291 4.520 8.325 1.00 0.00 C ATOM 749 SG CYS B 50 9.366 4.831 9.873 1.00 0.00 S ATOM 0 H CYS B 50 12.108 6.804 8.793 1.00 0.00 H new ATOM 0 HA CYS B 50 12.221 3.858 8.852 1.00 0.00 H new ATOM 0 HB2 CYS B 50 9.882 5.156 7.540 1.00 0.00 H new ATOM 0 HB3 CYS B 50 10.123 3.487 8.019 1.00 0.00 H new ATOM 754 N TRP B 51 12.694 3.916 6.349 1.00 0.00 N ATOM 755 CA TRP B 51 13.290 3.998 5.026 1.00 0.00 C ATOM 756 C TRP B 51 12.245 3.537 4.007 1.00 0.00 C ATOM 757 O TRP B 51 11.820 2.383 4.028 1.00 0.00 O ATOM 758 CB TRP B 51 14.588 3.191 4.958 1.00 0.00 C ATOM 759 CG TRP B 51 15.074 2.914 3.534 1.00 0.00 C ATOM 760 CD1 TRP B 51 15.957 3.619 2.812 1.00 0.00 C ATOM 761 CD2 TRP B 51 14.667 1.822 2.683 1.00 0.00 C ATOM 762 NE1 TRP B 51 16.148 3.062 1.563 1.00 0.00 N ATOM 763 CE2 TRP B 51 15.339 1.935 1.483 1.00 0.00 C ATOM 764 CE3 TRP B 51 13.762 0.772 2.920 1.00 0.00 C ATOM 765 CZ2 TRP B 51 15.176 1.032 0.425 1.00 0.00 C ATOM 766 CZ3 TRP B 51 13.610 -0.121 1.854 1.00 0.00 C ATOM 767 CH2 TRP B 51 14.279 -0.022 0.639 1.00 0.00 C ATOM 0 H TRP B 51 12.511 2.968 6.677 1.00 0.00 H new ATOM 0 HA TRP B 51 13.573 5.025 4.794 1.00 0.00 H new ATOM 0 HB2 TRP B 51 15.367 3.729 5.499 1.00 0.00 H new ATOM 0 HB3 TRP B 51 14.441 2.241 5.472 1.00 0.00 H new ATOM 0 HD1 TRP B 51 16.456 4.510 3.163 1.00 0.00 H new ATOM 0 HE1 TRP B 51 16.769 3.413 0.834 1.00 0.00 H new ATOM 0 HE3 TRP B 51 13.227 0.664 3.852 1.00 0.00 H new ATOM 0 HZ2 TRP B 51 15.713 1.142 -0.506 1.00 0.00 H new ATOM 0 HZ3 TRP B 51 12.925 -0.946 1.984 1.00 0.00 H new ATOM 0 HH2 TRP B 51 14.108 -0.754 -0.136 1.00 0.00 H new