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 150:sc= 0.0694! USER MOD Single : A 7 TYR OH : rot 0:sc= -2.79! 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= -1.63 USER MOD Single : B 47 TYR OH : rot 165:sc= -0.301 USER MOD ----------------------------------------------------------------- ATOM 24 N TRP A 2 7.979 -5.544 3.853 1.00 0.00 N ATOM 25 CA TRP A 2 8.196 -4.415 4.742 1.00 0.00 C ATOM 26 C TRP A 2 7.821 -4.851 6.160 1.00 0.00 C ATOM 27 O TRP A 2 6.870 -5.607 6.349 1.00 0.00 O ATOM 28 CB TRP A 2 7.417 -3.187 4.268 1.00 0.00 C ATOM 29 CG TRP A 2 7.210 -3.127 2.754 1.00 0.00 C ATOM 30 CD1 TRP A 2 6.118 -3.471 2.056 1.00 0.00 C ATOM 31 CD2 TRP A 2 8.168 -2.680 1.772 1.00 0.00 C ATOM 32 NE1 TRP A 2 6.303 -3.279 0.702 1.00 0.00 N ATOM 33 CE2 TRP A 2 7.589 -2.783 0.523 1.00 0.00 C ATOM 34 CE3 TRP A 2 9.481 -2.205 1.933 1.00 0.00 C ATOM 35 CZ2 TRP A 2 8.249 -2.430 -0.660 1.00 0.00 C ATOM 36 CZ3 TRP A 2 10.128 -1.856 0.741 1.00 0.00 C ATOM 37 CH2 TRP A 2 9.558 -1.954 -0.523 1.00 0.00 C ATOM 0 HA TRP A 2 9.244 -4.115 4.736 1.00 0.00 H new ATOM 0 HB2 TRP A 2 6.443 -3.176 4.758 1.00 0.00 H new ATOM 0 HB3 TRP A 2 7.945 -2.289 4.588 1.00 0.00 H new ATOM 0 HD1 TRP A 2 5.208 -3.850 2.498 1.00 0.00 H new ATOM 0 HE1 TRP A 2 5.621 -3.467 -0.033 1.00 0.00 H new ATOM 0 HE3 TRP A 2 9.954 -2.116 2.900 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 7.774 -2.520 -1.626 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 11.140 -1.485 0.809 1.00 0.00 H new ATOM 0 HH2 TRP A 2 10.123 -1.664 -1.396 1.00 0.00 H new ATOM 48 N CYS A 3 8.589 -4.355 7.119 1.00 0.00 N ATOM 49 CA CYS A 3 8.349 -4.684 8.514 1.00 0.00 C ATOM 50 C CYS A 3 8.808 -3.503 9.372 1.00 0.00 C ATOM 51 O CYS A 3 9.204 -2.465 8.844 1.00 0.00 O ATOM 52 CB CYS A 3 9.045 -5.986 8.916 1.00 0.00 C ATOM 53 SG CYS A 3 8.314 -7.501 8.194 1.00 0.00 S ATOM 0 H CYS A 3 9.377 -3.728 6.958 1.00 0.00 H new ATOM 0 HA CYS A 3 7.284 -4.854 8.672 1.00 0.00 H new ATOM 0 HB2 CYS A 3 10.092 -5.928 8.620 1.00 0.00 H new ATOM 0 HB3 CYS A 3 9.025 -6.072 10.002 1.00 0.00 H new ATOM 58 N VAL A 4 8.741 -3.701 10.680 1.00 0.00 N ATOM 59 CA VAL A 4 9.145 -2.666 11.616 1.00 0.00 C ATOM 60 C VAL A 4 9.918 -3.303 12.772 1.00 0.00 C ATOM 61 O VAL A 4 9.490 -4.314 13.327 1.00 0.00 O ATOM 62 CB VAL A 4 7.921 -1.873 12.079 1.00 0.00 C ATOM 63 CG1 VAL A 4 6.817 -1.900 11.021 1.00 0.00 C ATOM 64 CG2 VAL A 4 7.407 -2.394 13.422 1.00 0.00 C ATOM 0 H VAL A 4 8.413 -4.564 11.114 1.00 0.00 H new ATOM 0 HA VAL A 4 9.813 -1.953 11.133 1.00 0.00 H new ATOM 0 HB VAL A 4 8.226 -0.836 12.217 1.00 0.00 H new ATOM 0 HG11 VAL A 4 5.959 -1.329 11.376 1.00 0.00 H new ATOM 0 HG12 VAL A 4 7.189 -1.459 10.096 1.00 0.00 H new ATOM 0 HG13 VAL A 4 6.515 -2.931 10.836 1.00 0.00 H new ATOM 0 HG21 VAL A 4 6.537 -1.813 13.729 1.00 0.00 H new ATOM 0 HG22 VAL A 4 7.127 -3.443 13.322 1.00 0.00 H new ATOM 0 HG23 VAL A 4 8.191 -2.298 14.174 1.00 0.00 H new ATOM 74 N TYR A 5 11.042 -2.685 13.102 1.00 0.00 N ATOM 75 CA TYR A 5 11.878 -3.179 14.183 1.00 0.00 C ATOM 76 C TYR A 5 12.140 -2.083 15.218 1.00 0.00 C ATOM 77 O TYR A 5 12.650 -1.015 14.882 1.00 0.00 O ATOM 78 CB TYR A 5 13.206 -3.582 13.538 1.00 0.00 C ATOM 79 CG TYR A 5 13.256 -5.040 13.076 1.00 0.00 C ATOM 80 CD1 TYR A 5 12.280 -5.530 12.233 1.00 0.00 C ATOM 81 CD2 TYR A 5 14.277 -5.865 13.504 1.00 0.00 C ATOM 82 CE1 TYR A 5 12.327 -6.903 11.798 1.00 0.00 C ATOM 83 CE2 TYR A 5 14.324 -7.237 13.069 1.00 0.00 C ATOM 84 CZ TYR A 5 13.346 -7.688 12.238 1.00 0.00 C ATOM 85 OH TYR A 5 13.391 -8.984 11.828 1.00 0.00 O ATOM 0 H TYR A 5 11.394 -1.846 12.640 1.00 0.00 H new ATOM 0 HA TYR A 5 11.392 -4.010 14.695 1.00 0.00 H new ATOM 0 HB2 TYR A 5 13.394 -2.934 12.682 1.00 0.00 H new ATOM 0 HB3 TYR A 5 14.012 -3.410 14.252 1.00 0.00 H new ATOM 0 HD1 TYR A 5 11.481 -4.885 11.899 1.00 0.00 H new ATOM 0 HD2 TYR A 5 15.040 -5.481 14.165 1.00 0.00 H new ATOM 0 HE1 TYR A 5 11.570 -7.299 11.138 1.00 0.00 H new ATOM 0 HE2 TYR A 5 15.118 -7.893 13.395 1.00 0.00 H new ATOM 0 HH TYR A 5 14.324 -9.282 11.789 1.00 0.00 H new ATOM 95 N ALA A 6 11.780 -2.386 16.457 1.00 0.00 N ATOM 96 CA ALA A 6 11.970 -1.440 17.544 1.00 0.00 C ATOM 97 C ALA A 6 12.678 -2.140 18.705 1.00 0.00 C ATOM 98 O ALA A 6 12.432 -3.316 18.969 1.00 0.00 O ATOM 99 CB ALA A 6 10.617 -0.855 17.954 1.00 0.00 C ATOM 0 H ALA A 6 11.358 -3.273 16.732 1.00 0.00 H new ATOM 0 HA ALA A 6 12.601 -0.610 17.225 1.00 0.00 H new ATOM 0 HB1 ALA A 6 10.759 -0.146 18.769 1.00 0.00 H new ATOM 0 HB2 ALA A 6 10.168 -0.344 17.102 1.00 0.00 H new ATOM 0 HB3 ALA A 6 9.958 -1.658 18.283 1.00 0.00 H new ATOM 105 N TYR A 7 13.545 -1.388 19.368 1.00 0.00 N ATOM 106 CA TYR A 7 14.291 -1.921 20.494 1.00 0.00 C ATOM 107 C TYR A 7 14.492 -0.855 21.573 1.00 0.00 C ATOM 108 O TYR A 7 15.243 0.100 21.375 1.00 0.00 O ATOM 109 CB TYR A 7 15.656 -2.333 19.940 1.00 0.00 C ATOM 110 CG TYR A 7 16.564 -3.015 20.964 1.00 0.00 C ATOM 111 CD1 TYR A 7 17.052 -2.300 22.039 1.00 0.00 C ATOM 112 CD2 TYR A 7 16.894 -4.347 20.814 1.00 0.00 C ATOM 113 CE1 TYR A 7 17.907 -2.943 23.003 1.00 0.00 C ATOM 114 CE2 TYR A 7 17.749 -4.990 21.779 1.00 0.00 C ATOM 115 CZ TYR A 7 18.213 -4.256 22.825 1.00 0.00 C ATOM 116 OH TYR A 7 19.020 -4.863 23.736 1.00 0.00 O ATOM 0 H TYR A 7 13.747 -0.413 19.146 1.00 0.00 H new ATOM 0 HA TYR A 7 13.756 -2.755 20.948 1.00 0.00 H new ATOM 0 HB2 TYR A 7 15.506 -3.008 19.097 1.00 0.00 H new ATOM 0 HB3 TYR A 7 16.162 -1.448 19.554 1.00 0.00 H new ATOM 0 HD1 TYR A 7 16.793 -1.258 22.157 1.00 0.00 H new ATOM 0 HD2 TYR A 7 16.511 -4.907 19.973 1.00 0.00 H new ATOM 0 HE1 TYR A 7 18.296 -2.395 23.848 1.00 0.00 H new ATOM 0 HE2 TYR A 7 18.015 -6.031 21.674 1.00 0.00 H new ATOM 0 HH TYR A 7 19.275 -4.218 24.428 1.00 0.00 H new ATOM 126 N VAL A 8 13.809 -1.052 22.691 1.00 0.00 N ATOM 127 CA VAL A 8 13.903 -0.119 23.801 1.00 0.00 C ATOM 128 C VAL A 8 14.629 -0.793 24.967 1.00 0.00 C ATOM 129 O VAL A 8 14.481 -1.995 25.184 1.00 0.00 O ATOM 130 CB VAL A 8 12.510 0.389 24.177 1.00 0.00 C ATOM 131 CG1 VAL A 8 12.555 1.206 25.469 1.00 0.00 C ATOM 132 CG2 VAL A 8 11.897 1.202 23.035 1.00 0.00 C ATOM 0 H VAL A 8 13.188 -1.845 22.852 1.00 0.00 H new ATOM 0 HA VAL A 8 14.487 0.756 23.516 1.00 0.00 H new ATOM 0 HB VAL A 8 11.873 -0.478 24.351 1.00 0.00 H new ATOM 0 HG11 VAL A 8 11.552 1.555 25.714 1.00 0.00 H new ATOM 0 HG12 VAL A 8 12.930 0.583 26.281 1.00 0.00 H new ATOM 0 HG13 VAL A 8 13.215 2.063 25.335 1.00 0.00 H new ATOM 0 HG21 VAL A 8 10.907 1.552 23.328 1.00 0.00 H new ATOM 0 HG22 VAL A 8 12.534 2.059 22.816 1.00 0.00 H new ATOM 0 HG23 VAL A 8 11.813 0.576 22.147 1.00 0.00 H new ATOM 142 N ARG A 9 15.397 0.011 25.688 1.00 0.00 N ATOM 143 CA ARG A 9 16.146 -0.493 26.826 1.00 0.00 C ATOM 144 C ARG A 9 16.455 0.644 27.803 1.00 0.00 C ATOM 145 O ARG A 9 17.237 1.540 27.490 1.00 0.00 O ATOM 146 CB ARG A 9 17.457 -1.143 26.380 1.00 0.00 C ATOM 147 CG ARG A 9 18.526 -1.025 27.468 1.00 0.00 C ATOM 148 CD ARG A 9 19.719 -1.934 27.165 1.00 0.00 C ATOM 149 NE ARG A 9 20.964 -1.136 27.116 1.00 0.00 N ATOM 150 CZ ARG A 9 22.193 -1.633 27.376 1.00 0.00 C ATOM 151 NH1 ARG A 9 22.350 -2.932 27.706 1.00 0.00 N ATOM 152 NH2 ARG A 9 23.237 -0.829 27.302 1.00 0.00 N ATOM 0 H ARG A 9 15.516 1.007 25.506 1.00 0.00 H new ATOM 0 HA ARG A 9 15.531 -1.245 27.320 1.00 0.00 H new ATOM 0 HB2 ARG A 9 17.285 -2.194 26.147 1.00 0.00 H new ATOM 0 HB3 ARG A 9 17.810 -0.667 25.465 1.00 0.00 H new ATOM 0 HG2 ARG A 9 18.862 0.009 27.542 1.00 0.00 H new ATOM 0 HG3 ARG A 9 18.098 -1.291 28.434 1.00 0.00 H new ATOM 0 HD2 ARG A 9 19.802 -2.706 27.930 1.00 0.00 H new ATOM 0 HD3 ARG A 9 19.566 -2.443 26.214 1.00 0.00 H new ATOM 0 HE ARG A 9 20.890 -0.149 26.871 1.00 0.00 H new ATOM 0 HH11 ARG A 9 21.537 -3.546 27.761 1.00 0.00 H new ATOM 0 HH12 ARG A 9 23.281 -3.300 27.901 1.00 0.00 H new ATOM 0 HH21 ARG A 9 23.109 0.151 27.052 1.00 0.00 H new ATOM 0 HH22 ARG A 9 24.172 -1.188 27.495 1.00 0.00 H new ATOM 165 N ILE A 10 15.825 0.569 28.966 1.00 0.00 N ATOM 166 CA ILE A 10 16.023 1.581 29.990 1.00 0.00 C ATOM 167 C ILE A 10 16.052 0.910 31.365 1.00 0.00 C ATOM 168 O ILE A 10 15.383 -0.100 31.581 1.00 0.00 O ATOM 169 CB ILE A 10 14.969 2.683 29.866 1.00 0.00 C ATOM 170 CG1 ILE A 10 14.496 2.828 28.418 1.00 0.00 C ATOM 171 CG2 ILE A 10 15.488 4.005 30.435 1.00 0.00 C ATOM 172 CD1 ILE A 10 13.708 4.125 28.226 1.00 0.00 C ATOM 0 H ILE A 10 15.177 -0.176 29.222 1.00 0.00 H new ATOM 0 HA ILE A 10 16.985 2.076 29.855 1.00 0.00 H new ATOM 0 HB ILE A 10 14.102 2.395 30.461 1.00 0.00 H new ATOM 0 HG12 ILE A 10 15.356 2.818 27.748 1.00 0.00 H new ATOM 0 HG13 ILE A 10 13.872 1.976 28.148 1.00 0.00 H new ATOM 0 HG21 ILE A 10 14.719 4.771 30.334 1.00 0.00 H new ATOM 0 HG22 ILE A 10 15.735 3.875 31.489 1.00 0.00 H new ATOM 0 HG23 ILE A 10 16.380 4.312 29.888 1.00 0.00 H new ATOM 0 HD11 ILE A 10 13.384 4.203 27.188 1.00 0.00 H new ATOM 0 HD12 ILE A 10 12.836 4.121 28.880 1.00 0.00 H new ATOM 0 HD13 ILE A 10 14.342 4.976 28.473 1.00 0.00 H new ATOM 184 N ARG A 11 16.834 1.497 32.259 1.00 0.00 N ATOM 185 CA ARG A 11 16.959 0.968 33.606 1.00 0.00 C ATOM 186 C ARG A 11 17.522 -0.453 33.569 1.00 0.00 C ATOM 187 O ARG A 11 18.717 -0.657 33.783 1.00 0.00 O ATOM 188 CB ARG A 11 15.605 0.954 34.320 1.00 0.00 C ATOM 189 CG ARG A 11 15.109 2.378 34.583 1.00 0.00 C ATOM 190 CD ARG A 11 16.136 3.176 35.390 1.00 0.00 C ATOM 191 NE ARG A 11 15.472 3.850 36.528 1.00 0.00 N ATOM 192 CZ ARG A 11 14.942 5.090 36.468 1.00 0.00 C ATOM 193 NH1 ARG A 11 14.994 5.803 35.323 1.00 0.00 N ATOM 194 NH2 ARG A 11 14.372 5.595 37.546 1.00 0.00 N ATOM 0 H ARG A 11 17.387 2.334 32.077 1.00 0.00 H new ATOM 0 HA ARG A 11 17.641 1.618 34.155 1.00 0.00 H new ATOM 0 HB2 ARG A 11 14.876 0.417 33.714 1.00 0.00 H new ATOM 0 HB3 ARG A 11 15.693 0.416 35.264 1.00 0.00 H new ATOM 0 HG2 ARG A 11 14.916 2.881 33.635 1.00 0.00 H new ATOM 0 HG3 ARG A 11 14.163 2.343 35.124 1.00 0.00 H new ATOM 0 HD2 ARG A 11 16.919 2.512 35.756 1.00 0.00 H new ATOM 0 HD3 ARG A 11 16.619 3.915 34.750 1.00 0.00 H new ATOM 0 HE ARG A 11 15.411 3.346 37.413 1.00 0.00 H new ATOM 0 HH11 ARG A 11 15.436 5.405 34.494 1.00 0.00 H new ATOM 0 HH12 ARG A 11 14.591 6.739 35.286 1.00 0.00 H new ATOM 0 HH21 ARG A 11 14.337 5.050 38.407 1.00 0.00 H new ATOM 0 HH22 ARG A 11 13.967 6.531 37.518 1.00 0.00 H new ATOM 207 N GLY A 12 16.637 -1.400 33.296 1.00 0.00 N ATOM 208 CA GLY A 12 17.031 -2.797 33.228 1.00 0.00 C ATOM 209 C GLY A 12 15.937 -3.644 32.575 1.00 0.00 C ATOM 210 O GLY A 12 15.810 -4.832 32.866 1.00 0.00 O ATOM 0 H GLY A 12 15.647 -1.227 33.119 1.00 0.00 H new ATOM 0 HA2 GLY A 12 17.956 -2.890 32.659 1.00 0.00 H new ATOM 0 HA3 GLY A 12 17.235 -3.170 34.232 1.00 0.00 H new ATOM 214 N VAL A 13 15.175 -3.000 31.703 1.00 0.00 N ATOM 215 CA VAL A 13 14.096 -3.679 31.007 1.00 0.00 C ATOM 216 C VAL A 13 14.283 -3.511 29.498 1.00 0.00 C ATOM 217 O VAL A 13 14.395 -2.390 29.003 1.00 0.00 O ATOM 218 CB VAL A 13 12.744 -3.161 31.503 1.00 0.00 C ATOM 219 CG1 VAL A 13 11.592 -3.949 30.877 1.00 0.00 C ATOM 220 CG2 VAL A 13 12.669 -3.199 33.030 1.00 0.00 C ATOM 0 H VAL A 13 15.284 -2.015 31.463 1.00 0.00 H new ATOM 0 HA VAL A 13 14.117 -4.748 31.221 1.00 0.00 H new ATOM 0 HB VAL A 13 12.648 -2.122 31.189 1.00 0.00 H new ATOM 0 HG11 VAL A 13 10.643 -3.561 31.246 1.00 0.00 H new ATOM 0 HG12 VAL A 13 11.629 -3.847 29.792 1.00 0.00 H new ATOM 0 HG13 VAL A 13 11.683 -5.001 31.146 1.00 0.00 H new ATOM 0 HG21 VAL A 13 11.698 -2.826 33.356 1.00 0.00 H new ATOM 0 HG22 VAL A 13 12.798 -4.225 33.375 1.00 0.00 H new ATOM 0 HG23 VAL A 13 13.457 -2.574 33.449 1.00 0.00 H new ATOM 230 N LEU A 14 14.312 -4.642 28.807 1.00 0.00 N ATOM 231 CA LEU A 14 14.484 -4.633 27.365 1.00 0.00 C ATOM 232 C LEU A 14 13.127 -4.845 26.692 1.00 0.00 C ATOM 233 O LEU A 14 12.540 -5.921 26.796 1.00 0.00 O ATOM 234 CB LEU A 14 15.544 -5.654 26.946 1.00 0.00 C ATOM 235 CG LEU A 14 15.832 -5.746 25.446 1.00 0.00 C ATOM 236 CD1 LEU A 14 15.536 -4.416 24.749 1.00 0.00 C ATOM 237 CD2 LEU A 14 17.263 -6.221 25.190 1.00 0.00 C ATOM 0 H LEU A 14 14.219 -5.570 29.220 1.00 0.00 H new ATOM 0 HA LEU A 14 14.857 -3.665 27.032 1.00 0.00 H new ATOM 0 HB2 LEU A 14 16.475 -5.414 27.460 1.00 0.00 H new ATOM 0 HB3 LEU A 14 15.231 -6.637 27.297 1.00 0.00 H new ATOM 0 HG LEU A 14 15.164 -6.492 25.015 1.00 0.00 H new ATOM 0 HD11 LEU A 14 15.749 -4.508 23.684 1.00 0.00 H new ATOM 0 HD12 LEU A 14 14.486 -4.158 24.888 1.00 0.00 H new ATOM 0 HD13 LEU A 14 16.162 -3.633 25.178 1.00 0.00 H new ATOM 0 HD21 LEU A 14 17.441 -6.278 24.116 1.00 0.00 H new ATOM 0 HD22 LEU A 14 17.965 -5.518 25.638 1.00 0.00 H new ATOM 0 HD23 LEU A 14 17.404 -7.207 25.633 1.00 0.00 H new ATOM 249 N VAL A 15 12.667 -3.802 26.017 1.00 0.00 N ATOM 250 CA VAL A 15 11.389 -3.860 25.328 1.00 0.00 C ATOM 251 C VAL A 15 11.628 -3.817 23.817 1.00 0.00 C ATOM 252 O VAL A 15 11.706 -2.740 23.228 1.00 0.00 O ATOM 253 CB VAL A 15 10.477 -2.735 25.822 1.00 0.00 C ATOM 254 CG1 VAL A 15 9.007 -3.065 25.553 1.00 0.00 C ATOM 255 CG2 VAL A 15 10.713 -2.450 27.306 1.00 0.00 C ATOM 0 H VAL A 15 13.157 -2.911 25.932 1.00 0.00 H new ATOM 0 HA VAL A 15 10.877 -4.796 25.550 1.00 0.00 H new ATOM 0 HB VAL A 15 10.725 -1.832 25.265 1.00 0.00 H new ATOM 0 HG11 VAL A 15 8.379 -2.250 25.913 1.00 0.00 H new ATOM 0 HG12 VAL A 15 8.853 -3.195 24.482 1.00 0.00 H new ATOM 0 HG13 VAL A 15 8.740 -3.985 26.072 1.00 0.00 H new ATOM 0 HG21 VAL A 15 10.052 -1.647 27.632 1.00 0.00 H new ATOM 0 HG22 VAL A 15 10.505 -3.349 27.887 1.00 0.00 H new ATOM 0 HG23 VAL A 15 11.750 -2.151 27.459 1.00 0.00 H new ATOM 265 N ARG A 16 11.736 -5.002 23.234 1.00 0.00 N ATOM 266 CA ARG A 16 11.963 -5.113 21.803 1.00 0.00 C ATOM 267 C ARG A 16 10.636 -5.310 21.068 1.00 0.00 C ATOM 268 O ARG A 16 9.979 -6.338 21.231 1.00 0.00 O ATOM 269 CB ARG A 16 12.895 -6.284 21.483 1.00 0.00 C ATOM 270 CG ARG A 16 14.269 -6.082 22.123 1.00 0.00 C ATOM 271 CD ARG A 16 15.288 -7.075 21.560 1.00 0.00 C ATOM 272 NE ARG A 16 14.622 -8.005 20.621 1.00 0.00 N ATOM 273 CZ ARG A 16 13.818 -9.020 21.003 1.00 0.00 C ATOM 274 NH1 ARG A 16 13.573 -9.245 22.311 1.00 0.00 N ATOM 275 NH2 ARG A 16 13.275 -9.790 20.078 1.00 0.00 N ATOM 0 H ARG A 16 11.671 -5.893 23.726 1.00 0.00 H new ATOM 0 HA ARG A 16 12.432 -4.188 21.469 1.00 0.00 H new ATOM 0 HB2 ARG A 16 12.455 -7.213 21.845 1.00 0.00 H new ATOM 0 HB3 ARG A 16 13.004 -6.382 20.403 1.00 0.00 H new ATOM 0 HG2 ARG A 16 14.611 -5.063 21.943 1.00 0.00 H new ATOM 0 HG3 ARG A 16 14.193 -6.207 23.203 1.00 0.00 H new ATOM 0 HD2 ARG A 16 16.087 -6.538 21.048 1.00 0.00 H new ATOM 0 HD3 ARG A 16 15.750 -7.635 22.373 1.00 0.00 H new ATOM 0 HE ARG A 16 14.780 -7.871 19.622 1.00 0.00 H new ATOM 0 HH11 ARG A 16 13.997 -8.646 23.020 1.00 0.00 H new ATOM 0 HH12 ARG A 16 12.964 -10.014 22.591 1.00 0.00 H new ATOM 0 HH21 ARG A 16 13.465 -9.614 19.092 1.00 0.00 H new ATOM 0 HH22 ARG A 16 12.665 -10.561 20.350 1.00 0.00 H new ATOM 288 N TYR A 17 10.281 -4.310 20.275 1.00 0.00 N ATOM 289 CA TYR A 17 9.043 -4.361 19.515 1.00 0.00 C ATOM 290 C TYR A 17 9.314 -4.711 18.050 1.00 0.00 C ATOM 291 O TYR A 17 10.419 -4.501 17.552 1.00 0.00 O ATOM 292 CB TYR A 17 8.445 -2.955 19.589 1.00 0.00 C ATOM 293 CG TYR A 17 6.916 -2.925 19.530 1.00 0.00 C ATOM 294 CD1 TYR A 17 6.178 -3.162 20.672 1.00 0.00 C ATOM 295 CD2 TYR A 17 6.277 -2.661 18.337 1.00 0.00 C ATOM 296 CE1 TYR A 17 4.739 -3.134 20.617 1.00 0.00 C ATOM 297 CE2 TYR A 17 4.838 -2.633 18.282 1.00 0.00 C ATOM 298 CZ TYR A 17 4.140 -2.871 19.425 1.00 0.00 C ATOM 299 OH TYR A 17 2.781 -2.845 19.373 1.00 0.00 O ATOM 0 H TYR A 17 10.829 -3.460 20.142 1.00 0.00 H new ATOM 0 HA TYR A 17 8.375 -5.121 19.919 1.00 0.00 H new ATOM 0 HB2 TYR A 17 8.772 -2.480 20.514 1.00 0.00 H new ATOM 0 HB3 TYR A 17 8.842 -2.359 18.767 1.00 0.00 H new ATOM 0 HD1 TYR A 17 6.679 -3.368 21.606 1.00 0.00 H new ATOM 0 HD2 TYR A 17 6.855 -2.475 17.444 1.00 0.00 H new ATOM 0 HE1 TYR A 17 4.149 -3.318 21.503 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.325 -2.428 17.354 1.00 0.00 H new ATOM 0 HH TYR A 17 2.492 -2.644 18.458 1.00 0.00 H new ATOM 309 N ARG A 18 8.286 -5.239 17.402 1.00 0.00 N ATOM 310 CA ARG A 18 8.399 -5.620 16.004 1.00 0.00 C ATOM 311 C ARG A 18 7.045 -5.481 15.305 1.00 0.00 C ATOM 312 O ARG A 18 6.047 -5.144 15.940 1.00 0.00 O ATOM 313 CB ARG A 18 8.892 -7.062 15.865 1.00 0.00 C ATOM 314 CG ARG A 18 10.327 -7.202 16.375 1.00 0.00 C ATOM 315 CD ARG A 18 11.329 -6.673 15.346 1.00 0.00 C ATOM 316 NE ARG A 18 11.914 -7.799 14.584 1.00 0.00 N ATOM 317 CZ ARG A 18 12.937 -8.562 15.026 1.00 0.00 C ATOM 318 NH1 ARG A 18 13.497 -8.325 16.231 1.00 0.00 N ATOM 319 NH2 ARG A 18 13.381 -9.542 14.261 1.00 0.00 N ATOM 0 H ARG A 18 7.371 -5.412 17.819 1.00 0.00 H new ATOM 0 HA ARG A 18 9.123 -4.954 15.536 1.00 0.00 H new ATOM 0 HB2 ARG A 18 8.237 -7.730 16.424 1.00 0.00 H new ATOM 0 HB3 ARG A 18 8.842 -7.368 14.820 1.00 0.00 H new ATOM 0 HG2 ARG A 18 10.439 -6.655 17.311 1.00 0.00 H new ATOM 0 HG3 ARG A 18 10.540 -8.249 16.590 1.00 0.00 H new ATOM 0 HD2 ARG A 18 10.833 -5.981 14.665 1.00 0.00 H new ATOM 0 HD3 ARG A 18 12.118 -6.114 15.849 1.00 0.00 H new ATOM 0 HE ARG A 18 11.520 -8.012 13.668 1.00 0.00 H new ATOM 0 HH11 ARG A 18 13.148 -7.565 16.815 1.00 0.00 H new ATOM 0 HH12 ARG A 18 14.269 -8.906 16.558 1.00 0.00 H new ATOM 0 HH21 ARG A 18 12.952 -9.713 13.351 1.00 0.00 H new ATOM 0 HH22 ARG A 18 14.153 -10.128 14.579 1.00 0.00 H new ATOM 332 N ARG A 19 7.055 -5.748 14.007 1.00 0.00 N ATOM 333 CA ARG A 19 5.840 -5.657 13.215 1.00 0.00 C ATOM 334 C ARG A 19 6.130 -6.017 11.757 1.00 0.00 C ATOM 335 O ARG A 19 7.274 -5.945 11.311 1.00 0.00 O ATOM 336 CB ARG A 19 5.246 -4.249 13.278 1.00 0.00 C ATOM 337 CG ARG A 19 3.722 -4.290 13.148 1.00 0.00 C ATOM 338 CD ARG A 19 3.048 -3.902 14.465 1.00 0.00 C ATOM 339 NE ARG A 19 1.760 -3.226 14.194 1.00 0.00 N ATOM 340 CZ ARG A 19 0.673 -3.844 13.685 1.00 0.00 C ATOM 341 NH1 ARG A 19 0.711 -5.160 13.387 1.00 0.00 N ATOM 342 NH2 ARG A 19 -0.427 -3.142 13.484 1.00 0.00 N ATOM 0 H ARG A 19 7.885 -6.027 13.484 1.00 0.00 H new ATOM 0 HA ARG A 19 5.119 -6.361 13.630 1.00 0.00 H new ATOM 0 HB2 ARG A 19 5.521 -3.776 14.221 1.00 0.00 H new ATOM 0 HB3 ARG A 19 5.666 -3.637 12.480 1.00 0.00 H new ATOM 0 HG2 ARG A 19 3.403 -3.610 12.358 1.00 0.00 H new ATOM 0 HG3 ARG A 19 3.405 -5.291 12.855 1.00 0.00 H new ATOM 0 HD2 ARG A 19 2.881 -4.791 15.073 1.00 0.00 H new ATOM 0 HD3 ARG A 19 3.701 -3.243 15.037 1.00 0.00 H new ATOM 0 HE ARG A 19 1.689 -2.231 14.405 1.00 0.00 H new ATOM 0 HH11 ARG A 19 1.565 -5.694 13.546 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -0.114 -5.620 13.003 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -0.447 -2.148 13.713 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -1.257 -3.594 13.100 1.00 0.00 H new ATOM 355 N CYS A 20 5.073 -6.396 11.053 1.00 0.00 N ATOM 356 CA CYS A 20 5.199 -6.767 9.654 1.00 0.00 C ATOM 357 C CYS A 20 3.879 -6.445 8.951 1.00 0.00 C ATOM 358 O CYS A 20 2.825 -6.412 9.585 1.00 0.00 O ATOM 359 CB CYS A 20 5.588 -8.238 9.492 1.00 0.00 C ATOM 360 SG CYS A 20 7.386 -8.570 9.580 1.00 0.00 S ATOM 0 H CYS A 20 4.125 -6.454 11.426 1.00 0.00 H new ATOM 0 HA CYS A 20 6.004 -6.194 9.194 1.00 0.00 H new ATOM 0 HB2 CYS A 20 5.087 -8.819 10.266 1.00 0.00 H new ATOM 0 HB3 CYS A 20 5.213 -8.595 8.533 1.00 0.00 H new ATOM 365 N TRP A 21 3.979 -6.216 7.650 1.00 0.00 N ATOM 366 CA TRP A 21 2.806 -5.898 6.853 1.00 0.00 C ATOM 367 C TRP A 21 2.350 -7.178 6.150 1.00 0.00 C ATOM 368 O TRP A 21 2.920 -8.247 6.368 1.00 0.00 O ATOM 369 CB TRP A 21 3.097 -4.753 5.881 1.00 0.00 C ATOM 370 CG TRP A 21 2.089 -4.638 4.736 1.00 0.00 C ATOM 371 CD1 TRP A 21 1.060 -3.787 4.624 1.00 0.00 C ATOM 372 CD2 TRP A 21 2.056 -5.440 3.536 1.00 0.00 C ATOM 373 NE1 TRP A 21 0.369 -3.980 3.446 1.00 0.00 N ATOM 374 CE2 TRP A 21 0.994 -5.017 2.763 1.00 0.00 C ATOM 375 CE3 TRP A 21 2.895 -6.487 3.118 1.00 0.00 C ATOM 376 CZ2 TRP A 21 0.673 -5.586 1.525 1.00 0.00 C ATOM 377 CZ3 TRP A 21 2.561 -7.046 1.878 1.00 0.00 C ATOM 378 CH2 TRP A 21 1.495 -6.632 1.088 1.00 0.00 C ATOM 0 H TRP A 21 4.855 -6.244 7.127 1.00 0.00 H new ATOM 0 HA TRP A 21 1.994 -5.542 7.487 1.00 0.00 H new ATOM 0 HB2 TRP A 21 3.111 -3.814 6.435 1.00 0.00 H new ATOM 0 HB3 TRP A 21 4.094 -4.890 5.462 1.00 0.00 H new ATOM 0 HD1 TRP A 21 0.804 -3.043 5.364 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -0.450 -3.458 3.134 1.00 0.00 H new ATOM 0 HE3 TRP A 21 3.732 -6.833 3.707 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -0.164 -5.237 0.938 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 3.174 -7.855 1.510 1.00 0.00 H new ATOM 0 HH2 TRP A 21 1.302 -7.115 0.141 1.00 0.00 H new ATOM 390 N ARG B 31 6.325 -0.772 5.170 1.00 0.00 N ATOM 391 CA ARG B 31 7.550 0.009 5.128 1.00 0.00 C ATOM 392 C ARG B 31 8.583 -0.571 6.096 1.00 0.00 C ATOM 393 O ARG B 31 8.357 -1.622 6.693 1.00 0.00 O ATOM 394 CB ARG B 31 7.284 1.471 5.492 1.00 0.00 C ATOM 395 CG ARG B 31 6.949 2.294 4.246 1.00 0.00 C ATOM 396 CD ARG B 31 5.439 2.509 4.121 1.00 0.00 C ATOM 397 NE ARG B 31 4.947 3.317 5.258 1.00 0.00 N ATOM 398 CZ ARG B 31 3.642 3.569 5.499 1.00 0.00 C ATOM 399 NH1 ARG B 31 2.687 3.076 4.682 1.00 0.00 N ATOM 400 NH2 ARG B 31 3.315 4.305 6.545 1.00 0.00 N ATOM 0 HA ARG B 31 7.937 -0.035 4.110 1.00 0.00 H new ATOM 0 HB2 ARG B 31 6.459 1.528 6.203 1.00 0.00 H new ATOM 0 HB3 ARG B 31 8.160 1.892 5.986 1.00 0.00 H new ATOM 0 HG2 ARG B 31 7.454 3.258 4.296 1.00 0.00 H new ATOM 0 HG3 ARG B 31 7.322 1.784 3.358 1.00 0.00 H new ATOM 0 HD2 ARG B 31 5.212 3.012 3.181 1.00 0.00 H new ATOM 0 HD3 ARG B 31 4.927 1.547 4.099 1.00 0.00 H new ATOM 0 HE ARG B 31 5.636 3.708 5.900 1.00 0.00 H new ATOM 0 HH11 ARG B 31 2.949 2.509 3.876 1.00 0.00 H new ATOM 0 HH12 ARG B 31 1.704 3.271 4.871 1.00 0.00 H new ATOM 0 HH21 ARG B 31 4.043 4.674 7.157 1.00 0.00 H new ATOM 0 HH22 ARG B 31 2.334 4.505 6.741 1.00 0.00 H new ATOM 413 N TRP B 32 9.694 0.140 6.221 1.00 0.00 N ATOM 414 CA TRP B 32 10.762 -0.291 7.107 1.00 0.00 C ATOM 415 C TRP B 32 10.915 0.759 8.209 1.00 0.00 C ATOM 416 O TRP B 32 11.710 1.688 8.079 1.00 0.00 O ATOM 417 CB TRP B 32 12.056 -0.533 6.328 1.00 0.00 C ATOM 418 CG TRP B 32 12.224 -1.971 5.831 1.00 0.00 C ATOM 419 CD1 TRP B 32 12.196 -2.415 4.567 1.00 0.00 C ATOM 420 CD2 TRP B 32 12.448 -3.141 6.645 1.00 0.00 C ATOM 421 NE1 TRP B 32 12.385 -3.781 4.507 1.00 0.00 N ATOM 422 CE2 TRP B 32 12.543 -4.236 5.811 1.00 0.00 C ATOM 423 CE3 TRP B 32 12.566 -3.270 8.040 1.00 0.00 C ATOM 424 CZ2 TRP B 32 12.761 -5.538 6.277 1.00 0.00 C ATOM 425 CZ3 TRP B 32 12.783 -4.578 8.490 1.00 0.00 C ATOM 426 CH2 TRP B 32 12.881 -5.691 7.663 1.00 0.00 C ATOM 0 H TRP B 32 9.878 1.011 5.724 1.00 0.00 H new ATOM 0 HA TRP B 32 10.517 -1.247 7.569 1.00 0.00 H new ATOM 0 HB2 TRP B 32 12.085 0.142 5.473 1.00 0.00 H new ATOM 0 HB3 TRP B 32 12.904 -0.278 6.964 1.00 0.00 H new ATOM 0 HD1 TRP B 32 12.045 -1.784 3.704 1.00 0.00 H new ATOM 0 HE1 TRP B 32 12.405 -4.351 3.662 1.00 0.00 H new ATOM 0 HE3 TRP B 32 12.495 -2.427 8.711 1.00 0.00 H new ATOM 0 HZ2 TRP B 32 12.833 -6.379 5.603 1.00 0.00 H new ATOM 0 HZ3 TRP B 32 12.881 -4.733 9.554 1.00 0.00 H new ATOM 0 HH2 TRP B 32 13.049 -6.669 8.088 1.00 0.00 H new ATOM 437 N CYS B 33 10.141 0.576 9.269 1.00 0.00 N ATOM 438 CA CYS B 33 10.181 1.496 10.392 1.00 0.00 C ATOM 439 C CYS B 33 11.245 1.006 11.377 1.00 0.00 C ATOM 440 O CYS B 33 11.519 -0.190 11.456 1.00 0.00 O ATOM 441 CB CYS B 33 8.810 1.637 11.057 1.00 0.00 C ATOM 442 SG CYS B 33 7.769 2.986 10.390 1.00 0.00 S ATOM 0 H CYS B 33 9.483 -0.196 9.373 1.00 0.00 H new ATOM 0 HA CYS B 33 10.445 2.493 10.039 1.00 0.00 H new ATOM 0 HB2 CYS B 33 8.272 0.695 10.951 1.00 0.00 H new ATOM 0 HB3 CYS B 33 8.955 1.803 12.125 1.00 0.00 H new ATOM 447 N VAL B 34 11.816 1.956 12.103 1.00 0.00 N ATOM 448 CA VAL B 34 12.843 1.636 13.079 1.00 0.00 C ATOM 449 C VAL B 34 12.796 2.658 14.217 1.00 0.00 C ATOM 450 O VAL B 34 13.014 3.848 13.997 1.00 0.00 O ATOM 451 CB VAL B 34 14.210 1.566 12.396 1.00 0.00 C ATOM 452 CG1 VAL B 34 14.114 0.842 11.051 1.00 0.00 C ATOM 453 CG2 VAL B 34 14.811 2.963 12.225 1.00 0.00 C ATOM 0 H VAL B 34 11.587 2.948 12.035 1.00 0.00 H new ATOM 0 HA VAL B 34 12.661 0.654 13.516 1.00 0.00 H new ATOM 0 HB VAL B 34 14.877 0.992 13.039 1.00 0.00 H new ATOM 0 HG11 VAL B 34 15.099 0.806 10.586 1.00 0.00 H new ATOM 0 HG12 VAL B 34 13.750 -0.173 11.209 1.00 0.00 H new ATOM 0 HG13 VAL B 34 13.424 1.377 10.398 1.00 0.00 H new ATOM 0 HG21 VAL B 34 15.782 2.884 11.737 1.00 0.00 H new ATOM 0 HG22 VAL B 34 14.146 3.573 11.613 1.00 0.00 H new ATOM 0 HG23 VAL B 34 14.933 3.429 13.203 1.00 0.00 H new ATOM 463 N TYR B 35 12.509 2.156 15.409 1.00 0.00 N ATOM 464 CA TYR B 35 12.430 3.010 16.582 1.00 0.00 C ATOM 465 C TYR B 35 12.979 2.296 17.818 1.00 0.00 C ATOM 466 O TYR B 35 12.473 1.244 18.208 1.00 0.00 O ATOM 467 CB TYR B 35 10.942 3.300 16.793 1.00 0.00 C ATOM 468 CG TYR B 35 10.658 4.659 17.435 1.00 0.00 C ATOM 469 CD1 TYR B 35 11.318 5.028 18.589 1.00 0.00 C ATOM 470 CD2 TYR B 35 9.742 5.516 16.860 1.00 0.00 C ATOM 471 CE1 TYR B 35 11.051 6.308 19.193 1.00 0.00 C ATOM 472 CE2 TYR B 35 9.474 6.795 17.464 1.00 0.00 C ATOM 473 CZ TYR B 35 10.142 7.128 18.601 1.00 0.00 C ATOM 474 OH TYR B 35 9.889 8.336 19.172 1.00 0.00 O ATOM 0 H TYR B 35 12.328 1.168 15.588 1.00 0.00 H new ATOM 0 HA TYR B 35 13.016 3.917 16.436 1.00 0.00 H new ATOM 0 HB2 TYR B 35 10.433 3.251 15.831 1.00 0.00 H new ATOM 0 HB3 TYR B 35 10.515 2.517 17.420 1.00 0.00 H new ATOM 0 HD1 TYR B 35 12.035 4.357 19.039 1.00 0.00 H new ATOM 0 HD2 TYR B 35 9.226 5.227 15.956 1.00 0.00 H new ATOM 0 HE1 TYR B 35 11.561 6.610 20.096 1.00 0.00 H new ATOM 0 HE2 TYR B 35 8.759 7.475 17.024 1.00 0.00 H new ATOM 0 HH TYR B 35 9.220 8.815 18.640 1.00 0.00 H new ATOM 484 N ALA B 36 14.006 2.895 18.401 1.00 0.00 N ATOM 485 CA ALA B 36 14.629 2.330 19.586 1.00 0.00 C ATOM 486 C ALA B 36 14.916 3.448 20.589 1.00 0.00 C ATOM 487 O ALA B 36 15.139 4.594 20.201 1.00 0.00 O ATOM 488 CB ALA B 36 15.894 1.569 19.183 1.00 0.00 C ATOM 0 H ALA B 36 14.423 3.767 18.075 1.00 0.00 H new ATOM 0 HA ALA B 36 13.960 1.618 20.069 1.00 0.00 H new ATOM 0 HB1 ALA B 36 16.362 1.145 20.071 1.00 0.00 H new ATOM 0 HB2 ALA B 36 15.632 0.767 18.493 1.00 0.00 H new ATOM 0 HB3 ALA B 36 16.590 2.252 18.697 1.00 0.00 H new ATOM 494 N TYR B 37 14.902 3.077 21.861 1.00 0.00 N ATOM 495 CA TYR B 37 15.157 4.034 22.923 1.00 0.00 C ATOM 496 C TYR B 37 15.999 3.407 24.037 1.00 0.00 C ATOM 497 O TYR B 37 15.469 3.024 25.079 1.00 0.00 O ATOM 498 CB TYR B 37 13.787 4.414 23.488 1.00 0.00 C ATOM 499 CG TYR B 37 13.790 5.700 24.316 1.00 0.00 C ATOM 500 CD1 TYR B 37 14.231 5.679 25.623 1.00 0.00 C ATOM 501 CD2 TYR B 37 13.350 6.883 23.755 1.00 0.00 C ATOM 502 CE1 TYR B 37 14.233 6.890 26.403 1.00 0.00 C ATOM 503 CE2 TYR B 37 13.353 8.094 24.535 1.00 0.00 C ATOM 504 CZ TYR B 37 13.794 8.037 25.820 1.00 0.00 C ATOM 505 OH TYR B 37 13.796 9.181 26.556 1.00 0.00 O ATOM 0 H TYR B 37 14.718 2.126 22.180 1.00 0.00 H new ATOM 0 HA TYR B 37 15.704 4.895 22.539 1.00 0.00 H new ATOM 0 HB2 TYR B 37 13.084 4.527 22.663 1.00 0.00 H new ATOM 0 HB3 TYR B 37 13.422 3.596 24.108 1.00 0.00 H new ATOM 0 HD1 TYR B 37 14.575 4.754 26.062 1.00 0.00 H new ATOM 0 HD2 TYR B 37 13.004 6.900 22.732 1.00 0.00 H new ATOM 0 HE1 TYR B 37 14.575 6.887 27.427 1.00 0.00 H new ATOM 0 HE2 TYR B 37 13.013 9.026 24.109 1.00 0.00 H new ATOM 0 HH TYR B 37 13.457 9.921 26.011 1.00 0.00 H new ATOM 515 N VAL B 38 17.295 3.320 23.778 1.00 0.00 N ATOM 516 CA VAL B 38 18.215 2.746 24.745 1.00 0.00 C ATOM 517 C VAL B 38 18.896 3.871 25.525 1.00 0.00 C ATOM 518 O VAL B 38 19.233 4.910 24.958 1.00 0.00 O ATOM 519 CB VAL B 38 19.209 1.822 24.037 1.00 0.00 C ATOM 520 CG1 VAL B 38 20.262 1.298 25.015 1.00 0.00 C ATOM 521 CG2 VAL B 38 18.485 0.669 23.340 1.00 0.00 C ATOM 0 H VAL B 38 17.730 3.638 22.912 1.00 0.00 H new ATOM 0 HA VAL B 38 17.677 2.131 25.466 1.00 0.00 H new ATOM 0 HB VAL B 38 19.723 2.405 23.273 1.00 0.00 H new ATOM 0 HG11 VAL B 38 20.956 0.644 24.487 1.00 0.00 H new ATOM 0 HG12 VAL B 38 20.810 2.137 25.444 1.00 0.00 H new ATOM 0 HG13 VAL B 38 19.772 0.739 25.812 1.00 0.00 H new ATOM 0 HG21 VAL B 38 19.214 0.028 22.845 1.00 0.00 H new ATOM 0 HG22 VAL B 38 17.932 0.087 24.078 1.00 0.00 H new ATOM 0 HG23 VAL B 38 17.792 1.069 22.600 1.00 0.00 H new ATOM 531 N ARG B 39 19.079 3.627 26.815 1.00 0.00 N ATOM 532 CA ARG B 39 19.714 4.608 27.679 1.00 0.00 C ATOM 533 C ARG B 39 20.660 3.915 28.662 1.00 0.00 C ATOM 534 O ARG B 39 20.314 2.887 29.242 1.00 0.00 O ATOM 535 CB ARG B 39 18.672 5.408 28.463 1.00 0.00 C ATOM 536 CG ARG B 39 19.252 6.740 28.943 1.00 0.00 C ATOM 537 CD ARG B 39 18.230 7.514 29.778 1.00 0.00 C ATOM 538 NE ARG B 39 18.775 7.777 31.129 1.00 0.00 N ATOM 539 CZ ARG B 39 18.390 8.806 31.913 1.00 0.00 C ATOM 540 NH1 ARG B 39 17.454 9.680 31.486 1.00 0.00 N ATOM 541 NH2 ARG B 39 18.944 8.946 33.103 1.00 0.00 N ATOM 0 H ARG B 39 18.799 2.765 27.282 1.00 0.00 H new ATOM 0 HA ARG B 39 20.279 5.292 27.046 1.00 0.00 H new ATOM 0 HB2 ARG B 39 17.801 5.592 27.834 1.00 0.00 H new ATOM 0 HB3 ARG B 39 18.330 4.826 29.319 1.00 0.00 H new ATOM 0 HG2 ARG B 39 20.148 6.558 29.536 1.00 0.00 H new ATOM 0 HG3 ARG B 39 19.554 7.340 28.084 1.00 0.00 H new ATOM 0 HD2 ARG B 39 17.985 8.455 29.286 1.00 0.00 H new ATOM 0 HD3 ARG B 39 17.304 6.944 29.855 1.00 0.00 H new ATOM 0 HE ARG B 39 19.486 7.141 31.490 1.00 0.00 H new ATOM 0 HH11 ARG B 39 17.032 9.565 30.565 1.00 0.00 H new ATOM 0 HH12 ARG B 39 17.169 10.455 32.085 1.00 0.00 H new ATOM 0 HH21 ARG B 39 19.652 8.282 33.417 1.00 0.00 H new ATOM 0 HH22 ARG B 39 18.664 9.718 33.708 1.00 0.00 H new ATOM 554 N ILE B 40 21.836 4.506 28.819 1.00 0.00 N ATOM 555 CA ILE B 40 22.834 3.958 29.722 1.00 0.00 C ATOM 556 C ILE B 40 23.701 5.095 30.267 1.00 0.00 C ATOM 557 O ILE B 40 23.778 6.165 29.665 1.00 0.00 O ATOM 558 CB ILE B 40 23.634 2.853 29.030 1.00 0.00 C ATOM 559 CG1 ILE B 40 22.897 1.514 29.105 1.00 0.00 C ATOM 560 CG2 ILE B 40 25.050 2.761 29.601 1.00 0.00 C ATOM 561 CD1 ILE B 40 23.818 0.410 29.629 1.00 0.00 C ATOM 0 H ILE B 40 22.120 5.359 28.336 1.00 0.00 H new ATOM 0 HA ILE B 40 22.354 3.484 30.578 1.00 0.00 H new ATOM 0 HB ILE B 40 23.729 3.110 27.975 1.00 0.00 H new ATOM 0 HG12 ILE B 40 22.029 1.609 29.757 1.00 0.00 H new ATOM 0 HG13 ILE B 40 22.525 1.244 28.117 1.00 0.00 H new ATOM 0 HG21 ILE B 40 25.597 1.968 29.091 1.00 0.00 H new ATOM 0 HG22 ILE B 40 25.565 3.710 29.452 1.00 0.00 H new ATOM 0 HG23 ILE B 40 24.999 2.539 30.667 1.00 0.00 H new ATOM 0 HD11 ILE B 40 23.270 -0.531 29.673 1.00 0.00 H new ATOM 0 HD12 ILE B 40 24.673 0.302 28.961 1.00 0.00 H new ATOM 0 HD13 ILE B 40 24.169 0.672 30.627 1.00 0.00 H new ATOM 573 N ARG B 41 24.331 4.825 31.401 1.00 0.00 N ATOM 574 CA ARG B 41 25.189 5.811 32.034 1.00 0.00 C ATOM 575 C ARG B 41 24.450 7.143 32.179 1.00 0.00 C ATOM 576 O ARG B 41 23.863 7.420 33.223 1.00 0.00 O ATOM 577 CB ARG B 41 26.468 6.032 31.222 1.00 0.00 C ATOM 578 CG ARG B 41 27.401 4.825 31.331 1.00 0.00 C ATOM 579 CD ARG B 41 27.577 4.398 32.790 1.00 0.00 C ATOM 580 NE ARG B 41 26.555 3.389 33.149 1.00 0.00 N ATOM 581 CZ ARG B 41 26.301 2.985 34.412 1.00 0.00 C ATOM 582 NH1 ARG B 41 26.994 3.502 35.449 1.00 0.00 N ATOM 583 NH2 ARG B 41 25.365 2.077 34.617 1.00 0.00 N ATOM 0 H ARG B 41 24.264 3.937 31.898 1.00 0.00 H new ATOM 0 HA ARG B 41 25.459 5.431 33.019 1.00 0.00 H new ATOM 0 HB2 ARG B 41 26.214 6.207 30.177 1.00 0.00 H new ATOM 0 HB3 ARG B 41 26.980 6.926 31.579 1.00 0.00 H new ATOM 0 HG2 ARG B 41 26.997 3.995 30.752 1.00 0.00 H new ATOM 0 HG3 ARG B 41 28.372 5.071 30.901 1.00 0.00 H new ATOM 0 HD2 ARG B 41 28.575 3.986 32.939 1.00 0.00 H new ATOM 0 HD3 ARG B 41 27.489 5.265 33.444 1.00 0.00 H new ATOM 0 HE ARG B 41 26.008 2.973 32.395 1.00 0.00 H new ATOM 0 HH11 ARG B 41 27.716 4.203 35.281 1.00 0.00 H new ATOM 0 HH12 ARG B 41 26.796 3.191 36.400 1.00 0.00 H new ATOM 0 HH21 ARG B 41 24.846 1.692 33.828 1.00 0.00 H new ATOM 0 HH22 ARG B 41 25.160 1.761 35.565 1.00 0.00 H new ATOM 596 N GLY B 42 24.502 7.931 31.115 1.00 0.00 N ATOM 597 CA GLY B 42 23.845 9.227 31.111 1.00 0.00 C ATOM 598 C GLY B 42 23.631 9.729 29.682 1.00 0.00 C ATOM 599 O GLY B 42 23.584 10.935 29.443 1.00 0.00 O ATOM 0 H GLY B 42 24.989 7.697 30.250 1.00 0.00 H new ATOM 0 HA2 GLY B 42 22.885 9.154 31.622 1.00 0.00 H new ATOM 0 HA3 GLY B 42 24.448 9.946 31.666 1.00 0.00 H new ATOM 603 N VAL B 43 23.506 8.778 28.767 1.00 0.00 N ATOM 604 CA VAL B 43 23.298 9.108 27.368 1.00 0.00 C ATOM 605 C VAL B 43 22.117 8.299 26.827 1.00 0.00 C ATOM 606 O VAL B 43 22.109 7.072 26.915 1.00 0.00 O ATOM 607 CB VAL B 43 24.589 8.881 26.579 1.00 0.00 C ATOM 608 CG1 VAL B 43 24.689 9.850 25.399 1.00 0.00 C ATOM 609 CG2 VAL B 43 25.814 8.995 27.488 1.00 0.00 C ATOM 0 H VAL B 43 23.545 7.779 28.968 1.00 0.00 H new ATOM 0 HA VAL B 43 23.047 10.163 27.258 1.00 0.00 H new ATOM 0 HB VAL B 43 24.563 7.868 26.178 1.00 0.00 H new ATOM 0 HG11 VAL B 43 25.616 9.667 24.855 1.00 0.00 H new ATOM 0 HG12 VAL B 43 23.841 9.699 24.731 1.00 0.00 H new ATOM 0 HG13 VAL B 43 24.682 10.875 25.769 1.00 0.00 H new ATOM 0 HG21 VAL B 43 26.718 8.829 26.902 1.00 0.00 H new ATOM 0 HG22 VAL B 43 25.846 9.990 27.932 1.00 0.00 H new ATOM 0 HG23 VAL B 43 25.752 8.247 28.278 1.00 0.00 H new ATOM 619 N LEU B 44 21.148 9.019 26.281 1.00 0.00 N ATOM 620 CA LEU B 44 19.965 8.383 25.727 1.00 0.00 C ATOM 621 C LEU B 44 20.099 8.305 24.205 1.00 0.00 C ATOM 622 O LEU B 44 20.107 9.331 23.525 1.00 0.00 O ATOM 623 CB LEU B 44 18.700 9.104 26.196 1.00 0.00 C ATOM 624 CG LEU B 44 17.519 9.090 25.223 1.00 0.00 C ATOM 625 CD1 LEU B 44 17.113 7.656 24.875 1.00 0.00 C ATOM 626 CD2 LEU B 44 16.345 9.900 25.774 1.00 0.00 C ATOM 0 H LEU B 44 21.158 10.037 26.210 1.00 0.00 H new ATOM 0 HA LEU B 44 19.876 7.360 26.093 1.00 0.00 H new ATOM 0 HB2 LEU B 44 18.377 8.655 27.135 1.00 0.00 H new ATOM 0 HB3 LEU B 44 18.956 10.142 26.411 1.00 0.00 H new ATOM 0 HG LEU B 44 17.834 9.570 24.296 1.00 0.00 H new ATOM 0 HD11 LEU B 44 16.272 7.674 24.182 1.00 0.00 H new ATOM 0 HD12 LEU B 44 17.955 7.142 24.411 1.00 0.00 H new ATOM 0 HD13 LEU B 44 16.823 7.129 25.784 1.00 0.00 H new ATOM 0 HD21 LEU B 44 15.519 9.874 25.063 1.00 0.00 H new ATOM 0 HD22 LEU B 44 16.021 9.472 26.723 1.00 0.00 H new ATOM 0 HD23 LEU B 44 16.657 10.933 25.930 1.00 0.00 H new ATOM 638 N VAL B 45 20.201 7.079 23.714 1.00 0.00 N ATOM 639 CA VAL B 45 20.334 6.854 22.284 1.00 0.00 C ATOM 640 C VAL B 45 18.997 6.368 21.722 1.00 0.00 C ATOM 641 O VAL B 45 18.712 5.171 21.737 1.00 0.00 O ATOM 642 CB VAL B 45 21.486 5.883 22.013 1.00 0.00 C ATOM 643 CG1 VAL B 45 22.030 6.062 20.594 1.00 0.00 C ATOM 644 CG2 VAL B 45 22.597 6.047 23.051 1.00 0.00 C ATOM 0 H VAL B 45 20.194 6.231 24.280 1.00 0.00 H new ATOM 0 HA VAL B 45 20.582 7.784 21.772 1.00 0.00 H new ATOM 0 HB VAL B 45 21.097 4.868 22.098 1.00 0.00 H new ATOM 0 HG11 VAL B 45 22.847 5.361 20.427 1.00 0.00 H new ATOM 0 HG12 VAL B 45 21.235 5.872 19.873 1.00 0.00 H new ATOM 0 HG13 VAL B 45 22.395 7.081 20.470 1.00 0.00 H new ATOM 0 HG21 VAL B 45 23.403 5.346 22.835 1.00 0.00 H new ATOM 0 HG22 VAL B 45 22.983 7.066 23.013 1.00 0.00 H new ATOM 0 HG23 VAL B 45 22.198 5.847 24.045 1.00 0.00 H new ATOM 654 N ARG B 46 18.213 7.320 21.239 1.00 0.00 N ATOM 655 CA ARG B 46 16.913 7.004 20.673 1.00 0.00 C ATOM 656 C ARG B 46 16.917 7.250 19.163 1.00 0.00 C ATOM 657 O ARG B 46 17.667 8.091 18.670 1.00 0.00 O ATOM 658 CB ARG B 46 15.812 7.848 21.317 1.00 0.00 C ATOM 659 CG ARG B 46 16.362 9.192 21.798 1.00 0.00 C ATOM 660 CD ARG B 46 15.267 10.025 22.469 1.00 0.00 C ATOM 661 NE ARG B 46 14.266 10.448 21.465 1.00 0.00 N ATOM 662 CZ ARG B 46 13.077 11.009 21.771 1.00 0.00 C ATOM 663 NH1 ARG B 46 12.730 11.220 23.058 1.00 0.00 N ATOM 664 NH2 ARG B 46 12.258 11.349 20.792 1.00 0.00 N ATOM 0 H ARG B 46 18.453 8.311 21.228 1.00 0.00 H new ATOM 0 HA ARG B 46 16.712 5.951 20.872 1.00 0.00 H new ATOM 0 HB2 ARG B 46 15.010 8.016 20.598 1.00 0.00 H new ATOM 0 HB3 ARG B 46 15.379 7.306 22.158 1.00 0.00 H new ATOM 0 HG2 ARG B 46 17.178 9.024 22.501 1.00 0.00 H new ATOM 0 HG3 ARG B 46 16.776 9.743 20.953 1.00 0.00 H new ATOM 0 HD2 ARG B 46 14.784 9.442 23.253 1.00 0.00 H new ATOM 0 HD3 ARG B 46 15.706 10.900 22.948 1.00 0.00 H new ATOM 0 HE ARG B 46 14.488 10.307 20.480 1.00 0.00 H new ATOM 0 HH11 ARG B 46 13.368 10.955 23.808 1.00 0.00 H new ATOM 0 HH12 ARG B 46 11.830 11.644 23.280 1.00 0.00 H new ATOM 0 HH21 ARG B 46 12.528 11.187 19.822 1.00 0.00 H new ATOM 0 HH22 ARG B 46 11.356 11.774 21.006 1.00 0.00 H new ATOM 677 N TYR B 47 16.071 6.502 18.471 1.00 0.00 N ATOM 678 CA TYR B 47 15.968 6.628 17.027 1.00 0.00 C ATOM 679 C TYR B 47 14.509 6.544 16.572 1.00 0.00 C ATOM 680 O TYR B 47 13.717 5.802 17.150 1.00 0.00 O ATOM 681 CB TYR B 47 16.740 5.443 16.444 1.00 0.00 C ATOM 682 CG TYR B 47 17.092 5.598 14.963 1.00 0.00 C ATOM 683 CD1 TYR B 47 17.484 6.827 14.472 1.00 0.00 C ATOM 684 CD2 TYR B 47 17.017 4.509 14.118 1.00 0.00 C ATOM 685 CE1 TYR B 47 17.815 6.972 13.078 1.00 0.00 C ATOM 686 CE2 TYR B 47 17.348 4.655 12.725 1.00 0.00 C ATOM 687 CZ TYR B 47 17.730 5.879 12.273 1.00 0.00 C ATOM 688 OH TYR B 47 18.043 6.017 10.957 1.00 0.00 O ATOM 0 H TYR B 47 15.450 5.806 18.884 1.00 0.00 H new ATOM 0 HA TYR B 47 16.364 7.588 16.697 1.00 0.00 H new ATOM 0 HB2 TYR B 47 17.660 5.306 17.013 1.00 0.00 H new ATOM 0 HB3 TYR B 47 16.147 4.537 16.573 1.00 0.00 H new ATOM 0 HD1 TYR B 47 17.542 7.679 15.133 1.00 0.00 H new ATOM 0 HD2 TYR B 47 16.710 3.547 14.502 1.00 0.00 H new ATOM 0 HE1 TYR B 47 18.124 7.928 12.681 1.00 0.00 H new ATOM 0 HE2 TYR B 47 17.294 3.811 12.054 1.00 0.00 H new ATOM 0 HH TYR B 47 18.172 5.132 10.557 1.00 0.00 H new ATOM 698 N ARG B 48 14.199 7.316 15.541 1.00 0.00 N ATOM 699 CA ARG B 48 12.850 7.339 15.002 1.00 0.00 C ATOM 700 C ARG B 48 12.880 7.679 13.511 1.00 0.00 C ATOM 701 O ARG B 48 13.210 8.802 13.133 1.00 0.00 O ATOM 702 CB ARG B 48 11.981 8.363 15.735 1.00 0.00 C ATOM 703 CG ARG B 48 12.703 9.707 15.857 1.00 0.00 C ATOM 704 CD ARG B 48 12.265 10.451 17.119 1.00 0.00 C ATOM 705 NE ARG B 48 12.227 11.908 16.860 1.00 0.00 N ATOM 706 CZ ARG B 48 11.258 12.526 16.152 1.00 0.00 C ATOM 707 NH1 ARG B 48 10.236 11.818 15.626 1.00 0.00 N ATOM 708 NH2 ARG B 48 11.324 13.833 15.982 1.00 0.00 N ATOM 0 H ARG B 48 14.859 7.930 15.064 1.00 0.00 H new ATOM 0 HA ARG B 48 12.420 6.348 15.143 1.00 0.00 H new ATOM 0 HB2 ARG B 48 11.041 8.498 15.199 1.00 0.00 H new ATOM 0 HB3 ARG B 48 11.731 7.989 16.728 1.00 0.00 H new ATOM 0 HG2 ARG B 48 13.780 9.544 15.882 1.00 0.00 H new ATOM 0 HG3 ARG B 48 12.493 10.318 14.979 1.00 0.00 H new ATOM 0 HD2 ARG B 48 11.281 10.103 17.433 1.00 0.00 H new ATOM 0 HD3 ARG B 48 12.954 10.236 17.936 1.00 0.00 H new ATOM 0 HE ARG B 48 12.980 12.481 17.240 1.00 0.00 H new ATOM 0 HH11 ARG B 48 10.192 10.808 15.762 1.00 0.00 H new ATOM 0 HH12 ARG B 48 9.508 12.293 15.092 1.00 0.00 H new ATOM 0 HH21 ARG B 48 12.099 14.361 16.383 1.00 0.00 H new ATOM 0 HH22 ARG B 48 10.600 14.315 15.450 1.00 0.00 H new ATOM 721 N ARG B 49 12.531 6.688 12.703 1.00 0.00 N ATOM 722 CA ARG B 49 12.514 6.869 11.261 1.00 0.00 C ATOM 723 C ARG B 49 12.082 5.575 10.570 1.00 0.00 C ATOM 724 O ARG B 49 12.100 4.505 11.178 1.00 0.00 O ATOM 725 CB ARG B 49 13.892 7.282 10.741 1.00 0.00 C ATOM 726 CG ARG B 49 13.767 8.169 9.501 1.00 0.00 C ATOM 727 CD ARG B 49 12.882 9.384 9.784 1.00 0.00 C ATOM 728 NE ARG B 49 13.571 10.623 9.357 1.00 0.00 N ATOM 729 CZ ARG B 49 12.939 11.782 9.077 1.00 0.00 C ATOM 730 NH1 ARG B 49 11.596 11.872 9.177 1.00 0.00 N ATOM 731 NH2 ARG B 49 13.654 12.827 8.704 1.00 0.00 N ATOM 0 H ARG B 49 12.258 5.758 13.019 1.00 0.00 H new ATOM 0 HA ARG B 49 11.801 7.662 11.034 1.00 0.00 H new ATOM 0 HB2 ARG B 49 14.434 7.816 11.521 1.00 0.00 H new ATOM 0 HB3 ARG B 49 14.475 6.393 10.499 1.00 0.00 H new ATOM 0 HG2 ARG B 49 14.756 8.501 9.185 1.00 0.00 H new ATOM 0 HG3 ARG B 49 13.346 7.592 8.677 1.00 0.00 H new ATOM 0 HD2 ARG B 49 11.934 9.285 9.255 1.00 0.00 H new ATOM 0 HD3 ARG B 49 12.650 9.435 10.848 1.00 0.00 H new ATOM 0 HE ARG B 49 14.587 10.599 9.269 1.00 0.00 H new ATOM 0 HH11 ARG B 49 11.051 11.060 9.466 1.00 0.00 H new ATOM 0 HH12 ARG B 49 11.127 12.752 8.963 1.00 0.00 H new ATOM 0 HH21 ARG B 49 14.669 12.751 8.631 1.00 0.00 H new ATOM 0 HH22 ARG B 49 13.192 13.710 8.489 1.00 0.00 H new ATOM 744 N CYS B 50 11.703 5.714 9.308 1.00 0.00 N ATOM 745 CA CYS B 50 11.267 4.569 8.527 1.00 0.00 C ATOM 746 C CYS B 50 11.691 4.789 7.073 1.00 0.00 C ATOM 747 O CYS B 50 11.982 5.915 6.672 1.00 0.00 O ATOM 748 CB CYS B 50 9.759 4.339 8.653 1.00 0.00 C ATOM 749 SG CYS B 50 9.073 4.645 10.321 1.00 0.00 S ATOM 0 H CYS B 50 11.689 6.602 8.807 1.00 0.00 H new ATOM 0 HA CYS B 50 11.739 3.664 8.909 1.00 0.00 H new ATOM 0 HB2 CYS B 50 9.246 4.985 7.941 1.00 0.00 H new ATOM 0 HB3 CYS B 50 9.537 3.311 8.367 1.00 0.00 H new ATOM 754 N TRP B 51 11.712 3.696 6.324 1.00 0.00 N ATOM 755 CA TRP B 51 12.096 3.756 4.924 1.00 0.00 C ATOM 756 C TRP B 51 10.838 3.543 4.080 1.00 0.00 C ATOM 757 O TRP B 51 10.051 2.637 4.349 1.00 0.00 O ATOM 758 CB TRP B 51 13.201 2.744 4.615 1.00 0.00 C ATOM 759 CG TRP B 51 14.168 2.504 5.776 1.00 0.00 C ATOM 760 CD1 TRP B 51 14.645 1.335 6.224 1.00 0.00 C ATOM 761 CD2 TRP B 51 14.759 3.511 6.625 1.00 0.00 C ATOM 762 NE1 TRP B 51 15.497 1.513 7.295 1.00 0.00 N ATOM 763 CE2 TRP B 51 15.569 2.879 7.546 1.00 0.00 C ATOM 764 CE3 TRP B 51 14.614 4.909 6.614 1.00 0.00 C ATOM 765 CZ2 TRP B 51 16.297 3.565 8.525 1.00 0.00 C ATOM 766 CZ3 TRP B 51 15.348 5.581 7.599 1.00 0.00 C ATOM 767 CH2 TRP B 51 16.168 4.959 8.534 1.00 0.00 C ATOM 0 H TRP B 51 11.469 2.764 6.660 1.00 0.00 H new ATOM 0 HA TRP B 51 12.518 4.731 4.681 1.00 0.00 H new ATOM 0 HB2 TRP B 51 12.743 1.795 4.335 1.00 0.00 H new ATOM 0 HB3 TRP B 51 13.767 3.092 3.751 1.00 0.00 H new ATOM 0 HD1 TRP B 51 14.394 0.374 5.800 1.00 0.00 H new ATOM 0 HE1 TRP B 51 15.984 0.778 7.808 1.00 0.00 H new ATOM 0 HE3 TRP B 51 13.986 5.424 5.902 1.00 0.00 H new ATOM 0 HZ2 TRP B 51 16.924 3.047 9.235 1.00 0.00 H new ATOM 0 HZ3 TRP B 51 15.272 6.658 7.635 1.00 0.00 H new ATOM 0 HH2 TRP B 51 16.703 5.549 9.264 1.00 0.00 H new