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= -0.576 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 USER MOD Single : B 47 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 24 N TRP A 2 7.270 -4.203 3.880 1.00 0.00 N ATOM 25 CA TRP A 2 7.750 -3.204 4.820 1.00 0.00 C ATOM 26 C TRP A 2 7.788 -3.842 6.210 1.00 0.00 C ATOM 27 O TRP A 2 6.794 -4.405 6.666 1.00 0.00 O ATOM 28 CB TRP A 2 6.888 -1.941 4.765 1.00 0.00 C ATOM 29 CG TRP A 2 6.261 -1.674 3.395 1.00 0.00 C ATOM 30 CD1 TRP A 2 4.993 -1.341 3.118 1.00 0.00 C ATOM 31 CD2 TRP A 2 6.930 -1.732 2.117 1.00 0.00 C ATOM 32 NE1 TRP A 2 4.796 -1.181 1.762 1.00 0.00 N ATOM 33 CE2 TRP A 2 6.012 -1.426 1.134 1.00 0.00 C ATOM 34 CE3 TRP A 2 8.267 -2.033 1.803 1.00 0.00 C ATOM 35 CZ2 TRP A 2 6.331 -1.391 -0.229 1.00 0.00 C ATOM 36 CZ3 TRP A 2 8.570 -1.994 0.437 1.00 0.00 C ATOM 37 CH2 TRP A 2 7.657 -1.687 -0.565 1.00 0.00 C ATOM 0 HA TRP A 2 8.757 -2.880 4.558 1.00 0.00 H new ATOM 0 HB2 TRP A 2 6.094 -2.023 5.507 1.00 0.00 H new ATOM 0 HB3 TRP A 2 7.499 -1.084 5.046 1.00 0.00 H new ATOM 0 HD1 TRP A 2 4.222 -1.214 3.863 1.00 0.00 H new ATOM 0 HE1 TRP A 2 3.920 -0.929 1.304 1.00 0.00 H new ATOM 0 HE3 TRP A 2 9.002 -2.275 2.556 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 5.594 -1.149 -0.980 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 9.584 -2.218 0.141 1.00 0.00 H new ATOM 0 HH2 TRP A 2 7.970 -1.677 -1.599 1.00 0.00 H new ATOM 48 N CYS A 3 8.946 -3.731 6.845 1.00 0.00 N ATOM 49 CA CYS A 3 9.127 -4.290 8.174 1.00 0.00 C ATOM 50 C CYS A 3 9.157 -3.138 9.179 1.00 0.00 C ATOM 51 O CYS A 3 9.398 -1.990 8.807 1.00 0.00 O ATOM 52 CB CYS A 3 10.387 -5.154 8.257 1.00 0.00 C ATOM 53 SG CYS A 3 10.133 -6.922 7.861 1.00 0.00 S ATOM 0 H CYS A 3 9.768 -3.262 6.464 1.00 0.00 H new ATOM 0 HA CYS A 3 8.295 -4.954 8.409 1.00 0.00 H new ATOM 0 HB2 CYS A 3 11.135 -4.747 7.576 1.00 0.00 H new ATOM 0 HB3 CYS A 3 10.798 -5.077 9.264 1.00 0.00 H new ATOM 58 N VAL A 4 8.908 -3.483 10.434 1.00 0.00 N ATOM 59 CA VAL A 4 8.904 -2.492 11.496 1.00 0.00 C ATOM 60 C VAL A 4 9.437 -3.126 12.783 1.00 0.00 C ATOM 61 O VAL A 4 8.798 -4.008 13.355 1.00 0.00 O ATOM 62 CB VAL A 4 7.500 -1.903 11.657 1.00 0.00 C ATOM 63 CG1 VAL A 4 7.282 -0.734 10.694 1.00 0.00 C ATOM 64 CG2 VAL A 4 6.429 -2.979 11.465 1.00 0.00 C ATOM 0 H VAL A 4 8.708 -4.436 10.739 1.00 0.00 H new ATOM 0 HA VAL A 4 9.564 -1.662 11.245 1.00 0.00 H new ATOM 0 HB VAL A 4 7.412 -1.520 12.674 1.00 0.00 H new ATOM 0 HG11 VAL A 4 6.277 -0.334 10.829 1.00 0.00 H new ATOM 0 HG12 VAL A 4 8.014 0.047 10.899 1.00 0.00 H new ATOM 0 HG13 VAL A 4 7.399 -1.081 9.668 1.00 0.00 H new ATOM 0 HG21 VAL A 4 5.441 -2.534 11.585 1.00 0.00 H new ATOM 0 HG22 VAL A 4 6.517 -3.405 10.466 1.00 0.00 H new ATOM 0 HG23 VAL A 4 6.565 -3.765 12.208 1.00 0.00 H new ATOM 74 N TYR A 5 10.602 -2.652 13.199 1.00 0.00 N ATOM 75 CA TYR A 5 11.228 -3.162 14.407 1.00 0.00 C ATOM 76 C TYR A 5 11.307 -2.077 15.483 1.00 0.00 C ATOM 77 O TYR A 5 11.284 -0.887 15.173 1.00 0.00 O ATOM 78 CB TYR A 5 12.646 -3.571 14.007 1.00 0.00 C ATOM 79 CG TYR A 5 12.767 -5.023 13.539 1.00 0.00 C ATOM 80 CD1 TYR A 5 12.180 -6.035 14.272 1.00 0.00 C ATOM 81 CD2 TYR A 5 13.461 -5.321 12.384 1.00 0.00 C ATOM 82 CE1 TYR A 5 12.294 -7.401 13.832 1.00 0.00 C ATOM 83 CE2 TYR A 5 13.575 -6.687 11.944 1.00 0.00 C ATOM 84 CZ TYR A 5 12.985 -7.660 12.690 1.00 0.00 C ATOM 85 OH TYR A 5 13.092 -8.950 12.274 1.00 0.00 O ATOM 0 H TYR A 5 11.129 -1.921 12.721 1.00 0.00 H new ATOM 0 HA TYR A 5 10.653 -3.993 14.816 1.00 0.00 H new ATOM 0 HB2 TYR A 5 12.991 -2.913 13.209 1.00 0.00 H new ATOM 0 HB3 TYR A 5 13.311 -3.418 14.857 1.00 0.00 H new ATOM 0 HD1 TYR A 5 11.636 -5.802 15.175 1.00 0.00 H new ATOM 0 HD2 TYR A 5 13.919 -4.529 11.810 1.00 0.00 H new ATOM 0 HE1 TYR A 5 11.841 -8.202 14.397 1.00 0.00 H new ATOM 0 HE2 TYR A 5 14.116 -6.934 11.043 1.00 0.00 H new ATOM 0 HH TYR A 5 13.612 -8.984 11.444 1.00 0.00 H new ATOM 95 N ALA A 6 11.400 -2.527 16.726 1.00 0.00 N ATOM 96 CA ALA A 6 11.484 -1.610 17.850 1.00 0.00 C ATOM 97 C ALA A 6 12.281 -2.265 18.979 1.00 0.00 C ATOM 98 O ALA A 6 12.209 -3.477 19.173 1.00 0.00 O ATOM 99 CB ALA A 6 10.073 -1.209 18.288 1.00 0.00 C ATOM 0 H ALA A 6 11.419 -3.515 16.979 1.00 0.00 H new ATOM 0 HA ALA A 6 12.008 -0.698 17.563 1.00 0.00 H new ATOM 0 HB1 ALA A 6 10.135 -0.521 19.131 1.00 0.00 H new ATOM 0 HB2 ALA A 6 9.560 -0.722 17.459 1.00 0.00 H new ATOM 0 HB3 ALA A 6 9.518 -2.099 18.586 1.00 0.00 H new ATOM 105 N TYR A 7 13.024 -1.433 19.695 1.00 0.00 N ATOM 106 CA TYR A 7 13.834 -1.916 20.801 1.00 0.00 C ATOM 107 C TYR A 7 14.001 -0.837 21.872 1.00 0.00 C ATOM 108 O TYR A 7 14.661 0.175 21.641 1.00 0.00 O ATOM 109 CB TYR A 7 15.206 -2.244 20.206 1.00 0.00 C ATOM 110 CG TYR A 7 16.305 -2.445 21.251 1.00 0.00 C ATOM 111 CD1 TYR A 7 15.970 -2.739 22.558 1.00 0.00 C ATOM 112 CD2 TYR A 7 17.632 -2.333 20.888 1.00 0.00 C ATOM 113 CE1 TYR A 7 17.004 -2.928 23.541 1.00 0.00 C ATOM 114 CE2 TYR A 7 18.666 -2.522 21.872 1.00 0.00 C ATOM 115 CZ TYR A 7 18.301 -2.811 23.150 1.00 0.00 C ATOM 116 OH TYR A 7 19.278 -2.989 24.079 1.00 0.00 O ATOM 0 H TYR A 7 13.082 -0.428 19.531 1.00 0.00 H new ATOM 0 HA TYR A 7 13.364 -2.779 21.272 1.00 0.00 H new ATOM 0 HB2 TYR A 7 15.122 -3.148 19.603 1.00 0.00 H new ATOM 0 HB3 TYR A 7 15.501 -1.438 19.534 1.00 0.00 H new ATOM 0 HD1 TYR A 7 14.932 -2.827 22.843 1.00 0.00 H new ATOM 0 HD2 TYR A 7 17.895 -2.104 19.866 1.00 0.00 H new ATOM 0 HE1 TYR A 7 16.755 -3.158 24.567 1.00 0.00 H new ATOM 0 HE2 TYR A 7 19.708 -2.436 21.601 1.00 0.00 H new ATOM 0 HH TYR A 7 20.155 -2.877 23.657 1.00 0.00 H new ATOM 126 N VAL A 8 13.390 -1.089 23.020 1.00 0.00 N ATOM 127 CA VAL A 8 13.462 -0.151 24.128 1.00 0.00 C ATOM 128 C VAL A 8 14.201 -0.805 25.297 1.00 0.00 C ATOM 129 O VAL A 8 14.025 -1.993 25.560 1.00 0.00 O ATOM 130 CB VAL A 8 12.058 0.328 24.500 1.00 0.00 C ATOM 131 CG1 VAL A 8 12.116 1.410 25.580 1.00 0.00 C ATOM 132 CG2 VAL A 8 11.303 0.826 23.266 1.00 0.00 C ATOM 0 H VAL A 8 12.843 -1.929 23.207 1.00 0.00 H new ATOM 0 HA VAL A 8 14.028 0.736 23.842 1.00 0.00 H new ATOM 0 HB VAL A 8 11.511 -0.523 24.907 1.00 0.00 H new ATOM 0 HG11 VAL A 8 11.104 1.733 25.826 1.00 0.00 H new ATOM 0 HG12 VAL A 8 12.596 1.008 26.472 1.00 0.00 H new ATOM 0 HG13 VAL A 8 12.689 2.261 25.212 1.00 0.00 H new ATOM 0 HG21 VAL A 8 10.308 1.161 23.559 1.00 0.00 H new ATOM 0 HG22 VAL A 8 11.848 1.657 22.817 1.00 0.00 H new ATOM 0 HG23 VAL A 8 11.215 0.016 22.542 1.00 0.00 H new ATOM 142 N ARG A 9 15.012 0.000 25.968 1.00 0.00 N ATOM 143 CA ARG A 9 15.778 -0.485 27.103 1.00 0.00 C ATOM 144 C ARG A 9 16.222 0.685 27.983 1.00 0.00 C ATOM 145 O ARG A 9 17.008 1.527 27.553 1.00 0.00 O ATOM 146 CB ARG A 9 17.011 -1.265 26.642 1.00 0.00 C ATOM 147 CG ARG A 9 18.104 -1.243 27.712 1.00 0.00 C ATOM 148 CD ARG A 9 19.277 -2.142 27.316 1.00 0.00 C ATOM 149 NE ARG A 9 20.520 -1.343 27.228 1.00 0.00 N ATOM 150 CZ ARG A 9 21.762 -1.871 27.245 1.00 0.00 C ATOM 151 NH1 ARG A 9 21.938 -3.206 27.348 1.00 0.00 N ATOM 152 NH2 ARG A 9 22.803 -1.063 27.161 1.00 0.00 N ATOM 0 H ARG A 9 15.155 0.985 25.747 1.00 0.00 H new ATOM 0 HA ARG A 9 15.134 -1.151 27.677 1.00 0.00 H new ATOM 0 HB2 ARG A 9 16.733 -2.296 26.422 1.00 0.00 H new ATOM 0 HB3 ARG A 9 17.394 -0.834 25.717 1.00 0.00 H new ATOM 0 HG2 ARG A 9 18.456 -0.222 27.856 1.00 0.00 H new ATOM 0 HG3 ARG A 9 17.692 -1.575 28.665 1.00 0.00 H new ATOM 0 HD2 ARG A 9 19.399 -2.939 28.049 1.00 0.00 H new ATOM 0 HD3 ARG A 9 19.073 -2.619 26.357 1.00 0.00 H new ATOM 0 HE ARG A 9 20.432 -0.330 27.150 1.00 0.00 H new ATOM 0 HH11 ARG A 9 21.129 -3.824 27.414 1.00 0.00 H new ATOM 0 HH12 ARG A 9 22.880 -3.597 27.360 1.00 0.00 H new ATOM 0 HH21 ARG A 9 22.662 -0.056 27.085 1.00 0.00 H new ATOM 0 HH22 ARG A 9 23.748 -1.446 27.172 1.00 0.00 H new ATOM 165 N ILE A 10 15.698 0.700 29.200 1.00 0.00 N ATOM 166 CA ILE A 10 16.031 1.753 30.145 1.00 0.00 C ATOM 167 C ILE A 10 16.093 1.165 31.556 1.00 0.00 C ATOM 168 O ILE A 10 15.707 0.017 31.772 1.00 0.00 O ATOM 169 CB ILE A 10 15.054 2.922 30.009 1.00 0.00 C ATOM 170 CG1 ILE A 10 14.507 3.018 28.583 1.00 0.00 C ATOM 171 CG2 ILE A 10 15.701 4.232 30.464 1.00 0.00 C ATOM 172 CD1 ILE A 10 13.538 4.193 28.445 1.00 0.00 C ATOM 0 H ILE A 10 15.046 0.000 29.553 1.00 0.00 H new ATOM 0 HA ILE A 10 17.017 2.164 29.927 1.00 0.00 H new ATOM 0 HB ILE A 10 14.205 2.736 30.667 1.00 0.00 H new ATOM 0 HG12 ILE A 10 15.332 3.138 27.881 1.00 0.00 H new ATOM 0 HG13 ILE A 10 13.998 2.090 28.322 1.00 0.00 H new ATOM 0 HG21 ILE A 10 14.986 5.047 30.357 1.00 0.00 H new ATOM 0 HG22 ILE A 10 16.000 4.146 31.509 1.00 0.00 H new ATOM 0 HG23 ILE A 10 16.579 4.437 29.851 1.00 0.00 H new ATOM 0 HD11 ILE A 10 13.164 4.238 27.422 1.00 0.00 H new ATOM 0 HD12 ILE A 10 12.702 4.058 29.131 1.00 0.00 H new ATOM 0 HD13 ILE A 10 14.056 5.122 28.683 1.00 0.00 H new ATOM 184 N ARG A 11 16.582 1.978 32.481 1.00 0.00 N ATOM 185 CA ARG A 11 16.700 1.553 33.865 1.00 0.00 C ATOM 186 C ARG A 11 17.168 0.098 33.935 1.00 0.00 C ATOM 187 O ARG A 11 18.367 -0.176 33.891 1.00 0.00 O ATOM 188 CB ARG A 11 15.364 1.688 34.598 1.00 0.00 C ATOM 189 CG ARG A 11 15.187 3.100 35.159 1.00 0.00 C ATOM 190 CD ARG A 11 14.139 3.879 34.362 1.00 0.00 C ATOM 191 NE ARG A 11 13.566 4.958 35.198 1.00 0.00 N ATOM 192 CZ ARG A 11 12.693 5.883 34.746 1.00 0.00 C ATOM 193 NH1 ARG A 11 12.284 5.868 33.459 1.00 0.00 N ATOM 194 NH2 ARG A 11 12.244 6.801 35.581 1.00 0.00 N ATOM 0 H ARG A 11 16.901 2.929 32.299 1.00 0.00 H new ATOM 0 HA ARG A 11 17.434 2.198 34.349 1.00 0.00 H new ATOM 0 HB2 ARG A 11 14.546 1.459 33.915 1.00 0.00 H new ATOM 0 HB3 ARG A 11 15.315 0.962 35.409 1.00 0.00 H new ATOM 0 HG2 ARG A 11 14.886 3.044 36.205 1.00 0.00 H new ATOM 0 HG3 ARG A 11 16.139 3.629 35.129 1.00 0.00 H new ATOM 0 HD2 ARG A 11 14.593 4.304 33.467 1.00 0.00 H new ATOM 0 HD3 ARG A 11 13.348 3.206 34.030 1.00 0.00 H new ATOM 0 HE ARG A 11 13.849 5.005 36.177 1.00 0.00 H new ATOM 0 HH11 ARG A 11 12.635 5.154 32.821 1.00 0.00 H new ATOM 0 HH12 ARG A 11 11.624 6.571 33.125 1.00 0.00 H new ATOM 0 HH21 ARG A 11 12.557 6.804 36.552 1.00 0.00 H new ATOM 0 HH22 ARG A 11 11.584 7.507 35.256 1.00 0.00 H new ATOM 207 N GLY A 12 16.198 -0.798 34.043 1.00 0.00 N ATOM 208 CA GLY A 12 16.495 -2.218 34.120 1.00 0.00 C ATOM 209 C GLY A 12 15.450 -3.039 33.362 1.00 0.00 C ATOM 210 O GLY A 12 15.380 -4.257 33.517 1.00 0.00 O ATOM 0 H GLY A 12 15.205 -0.568 34.079 1.00 0.00 H new ATOM 0 HA2 GLY A 12 17.484 -2.409 33.704 1.00 0.00 H new ATOM 0 HA3 GLY A 12 16.522 -2.531 35.164 1.00 0.00 H new ATOM 214 N VAL A 13 14.663 -2.338 32.558 1.00 0.00 N ATOM 215 CA VAL A 13 13.624 -2.987 31.776 1.00 0.00 C ATOM 216 C VAL A 13 14.082 -3.098 30.320 1.00 0.00 C ATOM 217 O VAL A 13 14.864 -2.274 29.848 1.00 0.00 O ATOM 218 CB VAL A 13 12.303 -2.231 31.931 1.00 0.00 C ATOM 219 CG1 VAL A 13 11.182 -2.920 31.151 1.00 0.00 C ATOM 220 CG2 VAL A 13 11.929 -2.077 33.407 1.00 0.00 C ATOM 0 H VAL A 13 14.724 -1.328 32.431 1.00 0.00 H new ATOM 0 HA VAL A 13 13.448 -3.999 32.140 1.00 0.00 H new ATOM 0 HB VAL A 13 12.438 -1.233 31.513 1.00 0.00 H new ATOM 0 HG11 VAL A 13 10.254 -2.362 31.278 1.00 0.00 H new ATOM 0 HG12 VAL A 13 11.443 -2.954 30.093 1.00 0.00 H new ATOM 0 HG13 VAL A 13 11.049 -3.935 31.525 1.00 0.00 H new ATOM 0 HG21 VAL A 13 10.986 -1.536 33.489 1.00 0.00 H new ATOM 0 HG22 VAL A 13 11.823 -3.063 33.860 1.00 0.00 H new ATOM 0 HG23 VAL A 13 12.712 -1.522 33.925 1.00 0.00 H new ATOM 230 N LEU A 14 13.575 -4.122 29.650 1.00 0.00 N ATOM 231 CA LEU A 14 13.923 -4.352 28.258 1.00 0.00 C ATOM 232 C LEU A 14 12.672 -4.783 27.489 1.00 0.00 C ATOM 233 O LEU A 14 12.117 -5.849 27.748 1.00 0.00 O ATOM 234 CB LEU A 14 15.083 -5.344 28.152 1.00 0.00 C ATOM 235 CG LEU A 14 15.452 -5.794 26.737 1.00 0.00 C ATOM 236 CD1 LEU A 14 15.074 -4.729 25.706 1.00 0.00 C ATOM 237 CD2 LEU A 14 16.932 -6.175 26.652 1.00 0.00 C ATOM 0 H LEU A 14 12.926 -4.802 30.045 1.00 0.00 H new ATOM 0 HA LEU A 14 14.280 -3.431 27.797 1.00 0.00 H new ATOM 0 HB2 LEU A 14 15.964 -4.894 28.610 1.00 0.00 H new ATOM 0 HB3 LEU A 14 14.835 -6.228 28.740 1.00 0.00 H new ATOM 0 HG LEU A 14 14.875 -6.688 26.501 1.00 0.00 H new ATOM 0 HD11 LEU A 14 15.347 -5.075 24.709 1.00 0.00 H new ATOM 0 HD12 LEU A 14 14.000 -4.549 25.746 1.00 0.00 H new ATOM 0 HD13 LEU A 14 15.605 -3.803 25.927 1.00 0.00 H new ATOM 0 HD21 LEU A 14 17.169 -6.491 25.636 1.00 0.00 H new ATOM 0 HD22 LEU A 14 17.545 -5.313 26.916 1.00 0.00 H new ATOM 0 HD23 LEU A 14 17.138 -6.992 27.343 1.00 0.00 H new ATOM 249 N VAL A 15 12.266 -3.931 26.559 1.00 0.00 N ATOM 250 CA VAL A 15 11.091 -4.211 25.751 1.00 0.00 C ATOM 251 C VAL A 15 11.466 -4.130 24.269 1.00 0.00 C ATOM 252 O VAL A 15 11.444 -3.051 23.678 1.00 0.00 O ATOM 253 CB VAL A 15 9.955 -3.261 26.133 1.00 0.00 C ATOM 254 CG1 VAL A 15 8.592 -3.884 25.826 1.00 0.00 C ATOM 255 CG2 VAL A 15 10.052 -2.853 27.605 1.00 0.00 C ATOM 0 H VAL A 15 12.729 -3.047 26.347 1.00 0.00 H new ATOM 0 HA VAL A 15 10.729 -5.221 25.940 1.00 0.00 H new ATOM 0 HB VAL A 15 10.055 -2.360 25.528 1.00 0.00 H new ATOM 0 HG11 VAL A 15 7.802 -3.188 26.107 1.00 0.00 H new ATOM 0 HG12 VAL A 15 8.523 -4.100 24.760 1.00 0.00 H new ATOM 0 HG13 VAL A 15 8.479 -4.809 26.392 1.00 0.00 H new ATOM 0 HG21 VAL A 15 9.232 -2.177 27.850 1.00 0.00 H new ATOM 0 HG22 VAL A 15 9.990 -3.741 28.234 1.00 0.00 H new ATOM 0 HG23 VAL A 15 11.002 -2.349 27.781 1.00 0.00 H new ATOM 265 N ARG A 16 11.801 -5.284 23.712 1.00 0.00 N ATOM 266 CA ARG A 16 12.180 -5.357 22.312 1.00 0.00 C ATOM 267 C ARG A 16 10.983 -5.784 21.460 1.00 0.00 C ATOM 268 O ARG A 16 10.596 -6.951 21.467 1.00 0.00 O ATOM 269 CB ARG A 16 13.326 -6.349 22.102 1.00 0.00 C ATOM 270 CG ARG A 16 14.587 -5.894 22.839 1.00 0.00 C ATOM 271 CD ARG A 16 15.841 -6.496 22.203 1.00 0.00 C ATOM 272 NE ARG A 16 15.812 -6.294 20.737 1.00 0.00 N ATOM 273 CZ ARG A 16 16.481 -7.065 19.854 1.00 0.00 C ATOM 274 NH1 ARG A 16 17.239 -8.098 20.282 1.00 0.00 N ATOM 275 NH2 ARG A 16 16.384 -6.795 18.566 1.00 0.00 N ATOM 0 H ARG A 16 11.818 -6.177 24.205 1.00 0.00 H new ATOM 0 HA ARG A 16 12.513 -4.365 22.007 1.00 0.00 H new ATOM 0 HB2 ARG A 16 13.028 -7.335 22.458 1.00 0.00 H new ATOM 0 HB3 ARG A 16 13.538 -6.445 21.037 1.00 0.00 H new ATOM 0 HG2 ARG A 16 14.651 -4.806 22.819 1.00 0.00 H new ATOM 0 HG3 ARG A 16 14.528 -6.191 23.886 1.00 0.00 H new ATOM 0 HD2 ARG A 16 16.732 -6.031 22.625 1.00 0.00 H new ATOM 0 HD3 ARG A 16 15.899 -7.560 22.431 1.00 0.00 H new ATOM 0 HE ARG A 16 15.252 -5.524 20.371 1.00 0.00 H new ATOM 0 HH11 ARG A 16 17.309 -8.300 21.279 1.00 0.00 H new ATOM 0 HH12 ARG A 16 17.741 -8.676 19.608 1.00 0.00 H new ATOM 0 HH21 ARG A 16 15.810 -6.013 18.251 1.00 0.00 H new ATOM 0 HH22 ARG A 16 16.883 -7.368 17.886 1.00 0.00 H new ATOM 288 N TYR A 17 10.430 -4.815 20.745 1.00 0.00 N ATOM 289 CA TYR A 17 9.285 -5.075 19.889 1.00 0.00 C ATOM 290 C TYR A 17 9.732 -5.473 18.481 1.00 0.00 C ATOM 291 O TYR A 17 10.857 -5.182 18.078 1.00 0.00 O ATOM 292 CB TYR A 17 8.508 -3.760 19.812 1.00 0.00 C ATOM 293 CG TYR A 17 7.000 -3.937 19.626 1.00 0.00 C ATOM 294 CD1 TYR A 17 6.264 -4.626 20.569 1.00 0.00 C ATOM 295 CD2 TYR A 17 6.375 -3.409 18.514 1.00 0.00 C ATOM 296 CE1 TYR A 17 4.845 -4.794 20.393 1.00 0.00 C ATOM 297 CE2 TYR A 17 4.956 -3.577 18.339 1.00 0.00 C ATOM 298 CZ TYR A 17 4.261 -4.261 19.287 1.00 0.00 C ATOM 299 OH TYR A 17 2.920 -4.419 19.121 1.00 0.00 O ATOM 0 H TYR A 17 10.754 -3.848 20.741 1.00 0.00 H new ATOM 0 HA TYR A 17 8.685 -5.892 20.289 1.00 0.00 H new ATOM 0 HB2 TYR A 17 8.687 -3.191 20.724 1.00 0.00 H new ATOM 0 HB3 TYR A 17 8.898 -3.167 18.985 1.00 0.00 H new ATOM 0 HD1 TYR A 17 6.753 -5.039 21.439 1.00 0.00 H new ATOM 0 HD2 TYR A 17 6.950 -2.870 17.776 1.00 0.00 H new ATOM 0 HE1 TYR A 17 4.258 -5.331 21.123 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.454 -3.169 17.474 1.00 0.00 H new ATOM 0 HH TYR A 17 2.640 -3.986 18.288 1.00 0.00 H new ATOM 309 N ARG A 18 8.828 -6.132 17.772 1.00 0.00 N ATOM 310 CA ARG A 18 9.115 -6.573 16.418 1.00 0.00 C ATOM 311 C ARG A 18 7.826 -6.634 15.595 1.00 0.00 C ATOM 312 O ARG A 18 6.743 -6.829 16.145 1.00 0.00 O ATOM 313 CB ARG A 18 9.778 -7.952 16.416 1.00 0.00 C ATOM 314 CG ARG A 18 9.211 -8.834 17.530 1.00 0.00 C ATOM 315 CD ARG A 18 9.869 -10.216 17.523 1.00 0.00 C ATOM 316 NE ARG A 18 10.943 -10.271 18.539 1.00 0.00 N ATOM 317 CZ ARG A 18 11.808 -11.299 18.671 1.00 0.00 C ATOM 318 NH1 ARG A 18 11.732 -12.369 17.851 1.00 0.00 N ATOM 319 NH2 ARG A 18 12.729 -11.244 19.615 1.00 0.00 N ATOM 0 H ARG A 18 7.896 -6.371 18.110 1.00 0.00 H new ATOM 0 HA ARG A 18 9.801 -5.852 15.973 1.00 0.00 H new ATOM 0 HB2 ARG A 18 9.621 -8.433 15.451 1.00 0.00 H new ATOM 0 HB3 ARG A 18 10.855 -7.842 16.546 1.00 0.00 H new ATOM 0 HG2 ARG A 18 9.372 -8.355 18.496 1.00 0.00 H new ATOM 0 HG3 ARG A 18 8.134 -8.939 17.403 1.00 0.00 H new ATOM 0 HD2 ARG A 18 9.123 -10.984 17.729 1.00 0.00 H new ATOM 0 HD3 ARG A 18 10.280 -10.427 16.536 1.00 0.00 H new ATOM 0 HE ARG A 18 11.036 -9.483 19.180 1.00 0.00 H new ATOM 0 HH11 ARG A 18 11.017 -12.405 17.125 1.00 0.00 H new ATOM 0 HH12 ARG A 18 12.390 -13.141 17.958 1.00 0.00 H new ATOM 0 HH21 ARG A 18 12.780 -10.433 20.232 1.00 0.00 H new ATOM 0 HH22 ARG A 18 13.390 -12.013 19.728 1.00 0.00 H new ATOM 332 N ARG A 19 7.986 -6.464 14.291 1.00 0.00 N ATOM 333 CA ARG A 19 6.849 -6.497 13.387 1.00 0.00 C ATOM 334 C ARG A 19 7.326 -6.510 11.933 1.00 0.00 C ATOM 335 O ARG A 19 8.348 -5.908 11.607 1.00 0.00 O ATOM 336 CB ARG A 19 5.935 -5.290 13.606 1.00 0.00 C ATOM 337 CG ARG A 19 4.692 -5.374 12.718 1.00 0.00 C ATOM 338 CD ARG A 19 3.420 -5.129 13.531 1.00 0.00 C ATOM 339 NE ARG A 19 2.246 -5.077 12.631 1.00 0.00 N ATOM 340 CZ ARG A 19 1.037 -4.597 12.991 1.00 0.00 C ATOM 341 NH1 ARG A 19 0.831 -4.123 14.238 1.00 0.00 N ATOM 342 NH2 ARG A 19 0.058 -4.599 12.105 1.00 0.00 N ATOM 0 H ARG A 19 8.886 -6.303 13.839 1.00 0.00 H new ATOM 0 HA ARG A 19 6.286 -7.407 13.596 1.00 0.00 H new ATOM 0 HB2 ARG A 19 5.636 -5.242 14.653 1.00 0.00 H new ATOM 0 HB3 ARG A 19 6.481 -4.372 13.388 1.00 0.00 H new ATOM 0 HG2 ARG A 19 4.763 -4.639 11.917 1.00 0.00 H new ATOM 0 HG3 ARG A 19 4.643 -6.356 12.247 1.00 0.00 H new ATOM 0 HD2 ARG A 19 3.290 -5.923 14.266 1.00 0.00 H new ATOM 0 HD3 ARG A 19 3.506 -4.194 14.084 1.00 0.00 H new ATOM 0 HE ARG A 19 2.358 -5.426 11.679 1.00 0.00 H new ATOM 0 HH11 ARG A 19 1.592 -4.126 14.917 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -0.086 -3.762 14.501 1.00 0.00 H new ATOM 0 HH21 ARG A 19 0.222 -4.960 11.165 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -0.862 -4.240 12.361 1.00 0.00 H new ATOM 355 N CYS A 20 6.564 -7.202 11.099 1.00 0.00 N ATOM 356 CA CYS A 20 6.896 -7.301 9.688 1.00 0.00 C ATOM 357 C CYS A 20 5.597 -7.482 8.901 1.00 0.00 C ATOM 358 O CYS A 20 4.688 -8.179 9.348 1.00 0.00 O ATOM 359 CB CYS A 20 7.890 -8.433 9.419 1.00 0.00 C ATOM 360 SG CYS A 20 9.651 -7.943 9.500 1.00 0.00 S ATOM 0 H CYS A 20 5.717 -7.700 11.374 1.00 0.00 H new ATOM 0 HA CYS A 20 7.392 -6.386 9.363 1.00 0.00 H new ATOM 0 HB2 CYS A 20 7.716 -9.230 10.142 1.00 0.00 H new ATOM 0 HB3 CYS A 20 7.688 -8.848 8.432 1.00 0.00 H new ATOM 365 N TRP A 21 5.552 -6.843 7.741 1.00 0.00 N ATOM 366 CA TRP A 21 4.380 -6.925 6.886 1.00 0.00 C ATOM 367 C TRP A 21 4.765 -7.705 5.628 1.00 0.00 C ATOM 368 O TRP A 21 3.897 -8.150 4.878 1.00 0.00 O ATOM 369 CB TRP A 21 3.826 -5.532 6.580 1.00 0.00 C ATOM 370 CG TRP A 21 3.147 -4.856 7.772 1.00 0.00 C ATOM 371 CD1 TRP A 21 2.142 -5.324 8.525 1.00 0.00 C ATOM 372 CD2 TRP A 21 3.467 -3.561 8.323 1.00 0.00 C ATOM 373 NE1 TRP A 21 1.792 -4.430 9.516 1.00 0.00 N ATOM 374 CE2 TRP A 21 2.624 -3.323 9.389 1.00 0.00 C ATOM 375 CE3 TRP A 21 4.438 -2.621 7.933 1.00 0.00 C ATOM 376 CZ2 TRP A 21 2.665 -2.151 10.153 1.00 0.00 C ATOM 377 CZ3 TRP A 21 4.466 -1.454 8.707 1.00 0.00 C ATOM 378 CH2 TRP A 21 3.624 -1.200 9.783 1.00 0.00 C ATOM 0 H TRP A 21 6.309 -6.266 7.373 1.00 0.00 H new ATOM 0 HA TRP A 21 3.572 -7.455 7.390 1.00 0.00 H new ATOM 0 HB2 TRP A 21 4.640 -4.897 6.231 1.00 0.00 H new ATOM 0 HB3 TRP A 21 3.109 -5.609 5.763 1.00 0.00 H new ATOM 0 HD1 TRP A 21 1.665 -6.281 8.375 1.00 0.00 H new ATOM 0 HE1 TRP A 21 1.058 -4.558 10.213 1.00 0.00 H new ATOM 0 HE3 TRP A 21 5.109 -2.786 7.103 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 1.993 -1.989 10.983 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 5.193 -0.698 8.449 1.00 0.00 H new ATOM 0 HH2 TRP A 21 3.709 -0.273 10.331 1.00 0.00 H new ATOM 390 N ARG B 31 8.477 0.105 3.345 1.00 0.00 N ATOM 391 CA ARG B 31 9.584 0.804 3.976 1.00 0.00 C ATOM 392 C ARG B 31 10.116 -0.004 5.161 1.00 0.00 C ATOM 393 O ARG B 31 9.681 -1.131 5.394 1.00 0.00 O ATOM 394 CB ARG B 31 9.154 2.189 4.464 1.00 0.00 C ATOM 395 CG ARG B 31 9.366 3.244 3.376 1.00 0.00 C ATOM 396 CD ARG B 31 8.094 3.443 2.550 1.00 0.00 C ATOM 397 NE ARG B 31 7.311 4.576 3.091 1.00 0.00 N ATOM 398 CZ ARG B 31 6.228 5.107 2.484 1.00 0.00 C ATOM 399 NH1 ARG B 31 5.791 4.610 1.307 1.00 0.00 N ATOM 400 NH2 ARG B 31 5.604 6.119 3.057 1.00 0.00 N ATOM 0 HA ARG B 31 10.370 0.922 3.230 1.00 0.00 H new ATOM 0 HB2 ARG B 31 8.103 2.166 4.754 1.00 0.00 H new ATOM 0 HB3 ARG B 31 9.724 2.459 5.353 1.00 0.00 H new ATOM 0 HG2 ARG B 31 9.659 4.189 3.833 1.00 0.00 H new ATOM 0 HG3 ARG B 31 10.184 2.939 2.723 1.00 0.00 H new ATOM 0 HD2 ARG B 31 8.353 3.634 1.509 1.00 0.00 H new ATOM 0 HD3 ARG B 31 7.493 2.534 2.568 1.00 0.00 H new ATOM 0 HE ARG B 31 7.608 4.982 3.979 1.00 0.00 H new ATOM 0 HH11 ARG B 31 6.280 3.828 0.871 1.00 0.00 H new ATOM 0 HH12 ARG B 31 4.972 5.016 0.854 1.00 0.00 H new ATOM 0 HH21 ARG B 31 5.941 6.489 3.946 1.00 0.00 H new ATOM 0 HH22 ARG B 31 4.784 6.531 2.611 1.00 0.00 H new ATOM 413 N TRP B 32 11.050 0.603 5.878 1.00 0.00 N ATOM 414 CA TRP B 32 11.646 -0.046 7.034 1.00 0.00 C ATOM 415 C TRP B 32 11.683 0.967 8.179 1.00 0.00 C ATOM 416 O TRP B 32 12.608 1.773 8.270 1.00 0.00 O ATOM 417 CB TRP B 32 13.026 -0.614 6.693 1.00 0.00 C ATOM 418 CG TRP B 32 12.997 -2.057 6.185 1.00 0.00 C ATOM 419 CD1 TRP B 32 12.905 -2.484 4.918 1.00 0.00 C ATOM 420 CD2 TRP B 32 13.066 -3.253 6.990 1.00 0.00 C ATOM 421 NE1 TRP B 32 12.908 -3.862 4.848 1.00 0.00 N ATOM 422 CE2 TRP B 32 13.010 -4.344 6.148 1.00 0.00 C ATOM 423 CE3 TRP B 32 13.172 -3.407 8.383 1.00 0.00 C ATOM 424 CZ2 TRP B 32 13.053 -5.667 6.604 1.00 0.00 C ATOM 425 CZ3 TRP B 32 13.214 -4.735 8.823 1.00 0.00 C ATOM 426 CH2 TRP B 32 13.158 -5.845 7.988 1.00 0.00 C ATOM 0 H TRP B 32 11.409 1.537 5.681 1.00 0.00 H new ATOM 0 HA TRP B 32 11.048 -0.902 7.346 1.00 0.00 H new ATOM 0 HB2 TRP B 32 13.491 0.018 5.936 1.00 0.00 H new ATOM 0 HB3 TRP B 32 13.657 -0.565 7.580 1.00 0.00 H new ATOM 0 HD1 TRP B 32 12.837 -1.832 4.060 1.00 0.00 H new ATOM 0 HE1 TRP B 32 12.847 -4.424 3.999 1.00 0.00 H new ATOM 0 HE3 TRP B 32 13.217 -2.567 9.060 1.00 0.00 H new ATOM 0 HZ2 TRP B 32 13.008 -6.505 5.924 1.00 0.00 H new ATOM 0 HZ3 TRP B 32 13.296 -4.910 9.886 1.00 0.00 H new ATOM 0 HH2 TRP B 32 13.195 -6.840 8.406 1.00 0.00 H new ATOM 437 N CYS B 33 10.666 0.894 9.025 1.00 0.00 N ATOM 438 CA CYS B 33 10.570 1.795 10.160 1.00 0.00 C ATOM 439 C CYS B 33 11.289 1.150 11.347 1.00 0.00 C ATOM 440 O CYS B 33 11.427 -0.071 11.405 1.00 0.00 O ATOM 441 CB CYS B 33 9.116 2.137 10.491 1.00 0.00 C ATOM 442 SG CYS B 33 8.464 3.620 9.640 1.00 0.00 S ATOM 0 H CYS B 33 9.901 0.224 8.947 1.00 0.00 H new ATOM 0 HA CYS B 33 11.050 2.743 9.916 1.00 0.00 H new ATOM 0 HB2 CYS B 33 8.489 1.283 10.234 1.00 0.00 H new ATOM 0 HB3 CYS B 33 9.028 2.285 11.567 1.00 0.00 H new ATOM 447 N VAL B 34 11.726 1.999 12.265 1.00 0.00 N ATOM 448 CA VAL B 34 12.427 1.527 13.448 1.00 0.00 C ATOM 449 C VAL B 34 12.164 2.488 14.609 1.00 0.00 C ATOM 450 O VAL B 34 12.189 3.705 14.430 1.00 0.00 O ATOM 451 CB VAL B 34 13.916 1.355 13.140 1.00 0.00 C ATOM 452 CG1 VAL B 34 14.178 0.028 12.424 1.00 0.00 C ATOM 453 CG2 VAL B 34 14.446 2.534 12.322 1.00 0.00 C ATOM 0 H VAL B 34 11.609 3.011 12.214 1.00 0.00 H new ATOM 0 HA VAL B 34 12.055 0.547 13.747 1.00 0.00 H new ATOM 0 HB VAL B 34 14.454 1.336 14.088 1.00 0.00 H new ATOM 0 HG11 VAL B 34 15.244 -0.069 12.217 1.00 0.00 H new ATOM 0 HG12 VAL B 34 13.855 -0.798 13.058 1.00 0.00 H new ATOM 0 HG13 VAL B 34 13.622 0.005 11.487 1.00 0.00 H new ATOM 0 HG21 VAL B 34 15.506 2.387 12.117 1.00 0.00 H new ATOM 0 HG22 VAL B 34 13.900 2.599 11.381 1.00 0.00 H new ATOM 0 HG23 VAL B 34 14.310 3.458 12.885 1.00 0.00 H new ATOM 463 N TYR B 35 11.917 1.905 15.773 1.00 0.00 N ATOM 464 CA TYR B 35 11.649 2.694 16.963 1.00 0.00 C ATOM 465 C TYR B 35 12.258 2.039 18.204 1.00 0.00 C ATOM 466 O TYR B 35 11.724 1.057 18.717 1.00 0.00 O ATOM 467 CB TYR B 35 10.127 2.728 17.113 1.00 0.00 C ATOM 468 CG TYR B 35 9.618 3.829 18.045 1.00 0.00 C ATOM 469 CD1 TYR B 35 10.187 5.086 18.004 1.00 0.00 C ATOM 470 CD2 TYR B 35 8.589 3.567 18.927 1.00 0.00 C ATOM 471 CE1 TYR B 35 9.708 6.123 18.880 1.00 0.00 C ATOM 472 CE2 TYR B 35 8.110 4.604 19.803 1.00 0.00 C ATOM 473 CZ TYR B 35 8.693 5.831 19.737 1.00 0.00 C ATOM 474 OH TYR B 35 8.240 6.810 20.565 1.00 0.00 O ATOM 0 H TYR B 35 11.897 0.895 15.917 1.00 0.00 H new ATOM 0 HA TYR B 35 12.082 3.690 16.868 1.00 0.00 H new ATOM 0 HB2 TYR B 35 9.678 2.863 16.129 1.00 0.00 H new ATOM 0 HB3 TYR B 35 9.788 1.763 17.488 1.00 0.00 H new ATOM 0 HD1 TYR B 35 10.992 5.292 17.314 1.00 0.00 H new ATOM 0 HD2 TYR B 35 8.143 2.584 18.960 1.00 0.00 H new ATOM 0 HE1 TYR B 35 10.145 7.111 18.857 1.00 0.00 H new ATOM 0 HE2 TYR B 35 7.305 4.412 20.497 1.00 0.00 H new ATOM 0 HH TYR B 35 7.513 6.458 21.120 1.00 0.00 H new ATOM 484 N ALA B 36 13.368 2.608 18.651 1.00 0.00 N ATOM 485 CA ALA B 36 14.055 2.091 19.822 1.00 0.00 C ATOM 486 C ALA B 36 14.315 3.237 20.803 1.00 0.00 C ATOM 487 O ALA B 36 14.299 4.405 20.417 1.00 0.00 O ATOM 488 CB ALA B 36 15.344 1.390 19.390 1.00 0.00 C ATOM 0 H ALA B 36 13.809 3.422 18.223 1.00 0.00 H new ATOM 0 HA ALA B 36 13.438 1.352 20.334 1.00 0.00 H new ATOM 0 HB1 ALA B 36 15.859 1.002 20.269 1.00 0.00 H new ATOM 0 HB2 ALA B 36 15.103 0.566 18.718 1.00 0.00 H new ATOM 0 HB3 ALA B 36 15.990 2.101 18.875 1.00 0.00 H new ATOM 494 N TYR B 37 14.548 2.863 22.052 1.00 0.00 N ATOM 495 CA TYR B 37 14.811 3.844 23.091 1.00 0.00 C ATOM 496 C TYR B 37 15.721 3.265 24.175 1.00 0.00 C ATOM 497 O TYR B 37 15.266 2.967 25.279 1.00 0.00 O ATOM 498 CB TYR B 37 13.452 4.179 23.708 1.00 0.00 C ATOM 499 CG TYR B 37 13.411 5.529 24.428 1.00 0.00 C ATOM 500 CD1 TYR B 37 14.015 5.672 25.660 1.00 0.00 C ATOM 501 CD2 TYR B 37 12.769 6.603 23.845 1.00 0.00 C ATOM 502 CE1 TYR B 37 13.977 6.942 26.338 1.00 0.00 C ATOM 503 CE2 TYR B 37 12.731 7.873 24.522 1.00 0.00 C ATOM 504 CZ TYR B 37 13.337 7.980 25.735 1.00 0.00 C ATOM 505 OH TYR B 37 13.300 9.180 26.375 1.00 0.00 O ATOM 0 H TYR B 37 14.560 1.893 22.368 1.00 0.00 H new ATOM 0 HA TYR B 37 15.309 4.720 22.674 1.00 0.00 H new ATOM 0 HB2 TYR B 37 12.697 4.175 22.922 1.00 0.00 H new ATOM 0 HB3 TYR B 37 13.182 3.394 24.414 1.00 0.00 H new ATOM 0 HD1 TYR B 37 14.517 4.831 26.116 1.00 0.00 H new ATOM 0 HD2 TYR B 37 12.295 6.491 22.881 1.00 0.00 H new ATOM 0 HE1 TYR B 37 14.446 7.067 27.303 1.00 0.00 H new ATOM 0 HE2 TYR B 37 12.233 8.721 24.077 1.00 0.00 H new ATOM 0 HH TYR B 37 12.811 9.828 25.826 1.00 0.00 H new ATOM 515 N VAL B 38 16.991 3.122 23.823 1.00 0.00 N ATOM 516 CA VAL B 38 17.969 2.584 24.753 1.00 0.00 C ATOM 517 C VAL B 38 18.663 3.736 25.481 1.00 0.00 C ATOM 518 O VAL B 38 18.845 4.813 24.915 1.00 0.00 O ATOM 519 CB VAL B 38 18.947 1.670 24.012 1.00 0.00 C ATOM 520 CG1 VAL B 38 19.972 1.068 24.975 1.00 0.00 C ATOM 521 CG2 VAL B 38 18.201 0.572 23.249 1.00 0.00 C ATOM 0 H VAL B 38 17.365 3.369 22.907 1.00 0.00 H new ATOM 0 HA VAL B 38 17.479 1.970 25.509 1.00 0.00 H new ATOM 0 HB VAL B 38 19.486 2.277 23.285 1.00 0.00 H new ATOM 0 HG11 VAL B 38 20.655 0.423 24.423 1.00 0.00 H new ATOM 0 HG12 VAL B 38 20.536 1.869 25.453 1.00 0.00 H new ATOM 0 HG13 VAL B 38 19.456 0.483 25.736 1.00 0.00 H new ATOM 0 HG21 VAL B 38 18.919 -0.064 22.731 1.00 0.00 H new ATOM 0 HG22 VAL B 38 17.623 -0.030 23.950 1.00 0.00 H new ATOM 0 HG23 VAL B 38 17.529 1.027 22.522 1.00 0.00 H new ATOM 531 N ARG B 39 19.031 3.471 26.726 1.00 0.00 N ATOM 532 CA ARG B 39 19.701 4.473 27.537 1.00 0.00 C ATOM 533 C ARG B 39 20.711 3.808 28.476 1.00 0.00 C ATOM 534 O ARG B 39 20.406 2.795 29.103 1.00 0.00 O ATOM 535 CB ARG B 39 18.695 5.273 28.367 1.00 0.00 C ATOM 536 CG ARG B 39 19.266 6.639 28.754 1.00 0.00 C ATOM 537 CD ARG B 39 18.224 7.479 29.495 1.00 0.00 C ATOM 538 NE ARG B 39 18.747 7.880 30.820 1.00 0.00 N ATOM 539 CZ ARG B 39 19.465 9.002 31.042 1.00 0.00 C ATOM 540 NH1 ARG B 39 19.751 9.845 30.027 1.00 0.00 N ATOM 541 NH2 ARG B 39 19.882 9.262 32.267 1.00 0.00 N ATOM 0 H ARG B 39 18.878 2.577 27.193 1.00 0.00 H new ATOM 0 HA ARG B 39 20.220 5.153 26.861 1.00 0.00 H new ATOM 0 HB2 ARG B 39 17.775 5.407 27.799 1.00 0.00 H new ATOM 0 HB3 ARG B 39 18.435 4.715 29.267 1.00 0.00 H new ATOM 0 HG2 ARG B 39 20.145 6.504 29.385 1.00 0.00 H new ATOM 0 HG3 ARG B 39 19.594 7.167 27.859 1.00 0.00 H new ATOM 0 HD2 ARG B 39 17.975 8.364 28.910 1.00 0.00 H new ATOM 0 HD3 ARG B 39 17.303 6.908 29.616 1.00 0.00 H new ATOM 0 HE ARG B 39 18.553 7.271 31.615 1.00 0.00 H new ATOM 0 HH11 ARG B 39 19.424 9.637 29.084 1.00 0.00 H new ATOM 0 HH12 ARG B 39 20.294 10.690 30.204 1.00 0.00 H new ATOM 0 HH21 ARG B 39 19.661 8.620 33.028 1.00 0.00 H new ATOM 0 HH22 ARG B 39 20.425 10.105 32.453 1.00 0.00 H new ATOM 554 N ILE B 40 21.891 4.406 28.542 1.00 0.00 N ATOM 555 CA ILE B 40 22.947 3.884 29.393 1.00 0.00 C ATOM 556 C ILE B 40 23.849 5.035 29.844 1.00 0.00 C ATOM 557 O ILE B 40 23.904 6.077 29.192 1.00 0.00 O ATOM 558 CB ILE B 40 23.699 2.756 28.684 1.00 0.00 C ATOM 559 CG1 ILE B 40 22.940 1.433 28.802 1.00 0.00 C ATOM 560 CG2 ILE B 40 25.134 2.642 29.203 1.00 0.00 C ATOM 561 CD1 ILE B 40 23.877 0.299 29.224 1.00 0.00 C ATOM 0 H ILE B 40 22.139 5.247 28.020 1.00 0.00 H new ATOM 0 HA ILE B 40 22.524 3.438 30.293 1.00 0.00 H new ATOM 0 HB ILE B 40 23.759 3.000 27.623 1.00 0.00 H new ATOM 0 HG12 ILE B 40 22.136 1.535 29.530 1.00 0.00 H new ATOM 0 HG13 ILE B 40 22.476 1.189 27.846 1.00 0.00 H new ATOM 0 HG21 ILE B 40 25.646 1.833 28.682 1.00 0.00 H new ATOM 0 HG22 ILE B 40 25.661 3.579 29.024 1.00 0.00 H new ATOM 0 HG23 ILE B 40 25.119 2.433 30.273 1.00 0.00 H new ATOM 0 HD11 ILE B 40 23.312 -0.630 29.301 1.00 0.00 H new ATOM 0 HD12 ILE B 40 24.666 0.184 28.481 1.00 0.00 H new ATOM 0 HD13 ILE B 40 24.321 0.535 30.191 1.00 0.00 H new ATOM 573 N ARG B 41 24.533 4.809 30.956 1.00 0.00 N ATOM 574 CA ARG B 41 25.429 5.814 31.501 1.00 0.00 C ATOM 575 C ARG B 41 24.697 7.148 31.658 1.00 0.00 C ATOM 576 O ARG B 41 24.195 7.462 32.736 1.00 0.00 O ATOM 577 CB ARG B 41 26.649 6.012 30.599 1.00 0.00 C ATOM 578 CG ARG B 41 27.587 4.805 30.673 1.00 0.00 C ATOM 579 CD ARG B 41 28.344 4.779 32.002 1.00 0.00 C ATOM 580 NE ARG B 41 29.803 4.795 31.753 1.00 0.00 N ATOM 581 CZ ARG B 41 30.736 4.828 32.728 1.00 0.00 C ATOM 582 NH1 ARG B 41 30.370 4.849 34.027 1.00 0.00 N ATOM 583 NH2 ARG B 41 32.012 4.840 32.392 1.00 0.00 N ATOM 0 H ARG B 41 24.484 3.944 31.494 1.00 0.00 H new ATOM 0 HA ARG B 41 25.766 5.464 32.477 1.00 0.00 H new ATOM 0 HB2 ARG B 41 26.324 6.162 29.569 1.00 0.00 H new ATOM 0 HB3 ARG B 41 27.185 6.913 30.899 1.00 0.00 H new ATOM 0 HG2 ARG B 41 27.012 3.886 30.560 1.00 0.00 H new ATOM 0 HG3 ARG B 41 28.297 4.841 29.847 1.00 0.00 H new ATOM 0 HD2 ARG B 41 28.061 5.639 32.608 1.00 0.00 H new ATOM 0 HD3 ARG B 41 28.073 3.887 32.567 1.00 0.00 H new ATOM 0 HE ARG B 41 30.123 4.780 30.785 1.00 0.00 H new ATOM 0 HH11 ARG B 41 29.382 4.840 34.279 1.00 0.00 H new ATOM 0 HH12 ARG B 41 31.082 4.874 34.757 1.00 0.00 H new ATOM 0 HH21 ARG B 41 32.280 4.824 31.408 1.00 0.00 H new ATOM 0 HH22 ARG B 41 32.730 4.865 33.116 1.00 0.00 H new ATOM 596 N GLY B 42 24.660 7.898 30.566 1.00 0.00 N ATOM 597 CA GLY B 42 23.998 9.192 30.568 1.00 0.00 C ATOM 598 C GLY B 42 23.677 9.646 29.143 1.00 0.00 C ATOM 599 O GLY B 42 23.580 10.843 28.876 1.00 0.00 O ATOM 0 H GLY B 42 25.078 7.634 29.674 1.00 0.00 H new ATOM 0 HA2 GLY B 42 23.079 9.133 31.150 1.00 0.00 H new ATOM 0 HA3 GLY B 42 24.636 9.930 31.054 1.00 0.00 H new ATOM 603 N VAL B 43 23.522 8.666 28.265 1.00 0.00 N ATOM 604 CA VAL B 43 23.214 8.951 26.873 1.00 0.00 C ATOM 605 C VAL B 43 22.024 8.095 26.434 1.00 0.00 C ATOM 606 O VAL B 43 22.032 6.878 26.608 1.00 0.00 O ATOM 607 CB VAL B 43 24.457 8.735 26.008 1.00 0.00 C ATOM 608 CG1 VAL B 43 24.448 9.668 24.794 1.00 0.00 C ATOM 609 CG2 VAL B 43 25.735 8.916 26.829 1.00 0.00 C ATOM 0 H VAL B 43 23.604 7.674 28.490 1.00 0.00 H new ATOM 0 HA VAL B 43 22.927 9.995 26.751 1.00 0.00 H new ATOM 0 HB VAL B 43 24.437 7.708 25.643 1.00 0.00 H new ATOM 0 HG11 VAL B 43 25.342 9.495 24.195 1.00 0.00 H new ATOM 0 HG12 VAL B 43 23.563 9.470 24.190 1.00 0.00 H new ATOM 0 HG13 VAL B 43 24.433 10.704 25.132 1.00 0.00 H new ATOM 0 HG21 VAL B 43 26.604 8.757 26.190 1.00 0.00 H new ATOM 0 HG22 VAL B 43 25.765 9.926 27.237 1.00 0.00 H new ATOM 0 HG23 VAL B 43 25.748 8.194 27.646 1.00 0.00 H new ATOM 619 N LEU B 44 21.028 8.766 25.873 1.00 0.00 N ATOM 620 CA LEU B 44 19.834 8.083 25.407 1.00 0.00 C ATOM 621 C LEU B 44 19.918 7.893 23.891 1.00 0.00 C ATOM 622 O LEU B 44 19.872 8.863 23.137 1.00 0.00 O ATOM 623 CB LEU B 44 18.578 8.828 25.864 1.00 0.00 C ATOM 624 CG LEU B 44 17.366 8.731 24.936 1.00 0.00 C ATOM 625 CD1 LEU B 44 16.918 7.278 24.767 1.00 0.00 C ATOM 626 CD2 LEU B 44 16.227 9.628 25.426 1.00 0.00 C ATOM 0 H LEU B 44 21.024 9.776 25.731 1.00 0.00 H new ATOM 0 HA LEU B 44 19.767 7.089 25.850 1.00 0.00 H new ATOM 0 HB2 LEU B 44 18.291 8.448 26.845 1.00 0.00 H new ATOM 0 HB3 LEU B 44 18.830 9.881 25.991 1.00 0.00 H new ATOM 0 HG LEU B 44 17.661 9.093 23.951 1.00 0.00 H new ATOM 0 HD11 LEU B 44 16.055 7.238 24.103 1.00 0.00 H new ATOM 0 HD12 LEU B 44 17.733 6.694 24.339 1.00 0.00 H new ATOM 0 HD13 LEU B 44 16.647 6.865 25.739 1.00 0.00 H new ATOM 0 HD21 LEU B 44 15.378 9.540 24.748 1.00 0.00 H new ATOM 0 HD22 LEU B 44 15.926 9.320 26.427 1.00 0.00 H new ATOM 0 HD23 LEU B 44 16.565 10.664 25.452 1.00 0.00 H new ATOM 638 N VAL B 45 20.041 6.636 23.490 1.00 0.00 N ATOM 639 CA VAL B 45 20.133 6.306 22.078 1.00 0.00 C ATOM 640 C VAL B 45 18.763 5.845 21.577 1.00 0.00 C ATOM 641 O VAL B 45 18.486 4.648 21.529 1.00 0.00 O ATOM 642 CB VAL B 45 21.233 5.266 21.854 1.00 0.00 C ATOM 643 CG1 VAL B 45 21.745 5.313 20.413 1.00 0.00 C ATOM 644 CG2 VAL B 45 22.378 5.456 22.850 1.00 0.00 C ATOM 0 H VAL B 45 20.079 5.834 24.119 1.00 0.00 H new ATOM 0 HA VAL B 45 20.413 7.185 21.497 1.00 0.00 H new ATOM 0 HB VAL B 45 20.802 4.279 22.025 1.00 0.00 H new ATOM 0 HG11 VAL B 45 22.526 4.564 20.280 1.00 0.00 H new ATOM 0 HG12 VAL B 45 20.923 5.106 19.728 1.00 0.00 H new ATOM 0 HG13 VAL B 45 22.151 6.302 20.203 1.00 0.00 H new ATOM 0 HG21 VAL B 45 23.146 4.704 22.669 1.00 0.00 H new ATOM 0 HG22 VAL B 45 22.807 6.450 22.726 1.00 0.00 H new ATOM 0 HG23 VAL B 45 21.998 5.349 23.866 1.00 0.00 H new ATOM 654 N ARG B 46 17.942 6.820 21.215 1.00 0.00 N ATOM 655 CA ARG B 46 16.608 6.530 20.719 1.00 0.00 C ATOM 656 C ARG B 46 16.511 6.864 19.229 1.00 0.00 C ATOM 657 O ARG B 46 17.226 7.736 18.737 1.00 0.00 O ATOM 658 CB ARG B 46 15.550 7.328 21.483 1.00 0.00 C ATOM 659 CG ARG B 46 14.347 7.641 20.590 1.00 0.00 C ATOM 660 CD ARG B 46 13.258 8.376 21.375 1.00 0.00 C ATOM 661 NE ARG B 46 13.016 9.708 20.778 1.00 0.00 N ATOM 662 CZ ARG B 46 11.934 10.471 21.042 1.00 0.00 C ATOM 663 NH1 ARG B 46 10.983 10.038 21.897 1.00 0.00 N ATOM 664 NH2 ARG B 46 11.820 11.646 20.452 1.00 0.00 N ATOM 0 H ARG B 46 18.175 7.812 21.255 1.00 0.00 H new ATOM 0 HA ARG B 46 16.423 5.466 20.869 1.00 0.00 H new ATOM 0 HB2 ARG B 46 15.222 6.762 22.355 1.00 0.00 H new ATOM 0 HB3 ARG B 46 15.986 8.257 21.851 1.00 0.00 H new ATOM 0 HG2 ARG B 46 14.666 8.251 19.745 1.00 0.00 H new ATOM 0 HG3 ARG B 46 13.943 6.715 20.180 1.00 0.00 H new ATOM 0 HD2 ARG B 46 12.337 7.793 21.369 1.00 0.00 H new ATOM 0 HD3 ARG B 46 13.560 8.485 22.417 1.00 0.00 H new ATOM 0 HE ARG B 46 13.710 10.073 20.126 1.00 0.00 H new ATOM 0 HH11 ARG B 46 11.079 9.129 22.349 1.00 0.00 H new ATOM 0 HH12 ARG B 46 10.168 10.620 22.091 1.00 0.00 H new ATOM 0 HH21 ARG B 46 12.543 11.965 19.807 1.00 0.00 H new ATOM 0 HH22 ARG B 46 11.009 12.235 20.641 1.00 0.00 H new ATOM 677 N TYR B 47 15.620 6.154 18.552 1.00 0.00 N ATOM 678 CA TYR B 47 15.421 6.364 17.129 1.00 0.00 C ATOM 679 C TYR B 47 13.935 6.305 16.768 1.00 0.00 C ATOM 680 O TYR B 47 13.187 5.508 17.333 1.00 0.00 O ATOM 681 CB TYR B 47 16.150 5.217 16.426 1.00 0.00 C ATOM 682 CG TYR B 47 16.472 5.491 14.956 1.00 0.00 C ATOM 683 CD1 TYR B 47 16.908 6.741 14.567 1.00 0.00 C ATOM 684 CD2 TYR B 47 16.325 4.489 14.019 1.00 0.00 C ATOM 685 CE1 TYR B 47 17.210 7.000 13.183 1.00 0.00 C ATOM 686 CE2 TYR B 47 16.628 4.747 12.635 1.00 0.00 C ATOM 687 CZ TYR B 47 17.055 5.990 12.285 1.00 0.00 C ATOM 688 OH TYR B 47 17.341 6.234 10.978 1.00 0.00 O ATOM 0 H TYR B 47 15.028 5.433 18.963 1.00 0.00 H new ATOM 0 HA TYR B 47 15.796 7.343 16.830 1.00 0.00 H new ATOM 0 HB2 TYR B 47 17.079 5.010 16.958 1.00 0.00 H new ATOM 0 HB3 TYR B 47 15.538 4.317 16.491 1.00 0.00 H new ATOM 0 HD1 TYR B 47 17.023 7.525 15.301 1.00 0.00 H new ATOM 0 HD2 TYR B 47 15.983 3.511 14.324 1.00 0.00 H new ATOM 0 HE1 TYR B 47 17.552 7.974 12.865 1.00 0.00 H new ATOM 0 HE2 TYR B 47 16.519 3.971 11.892 1.00 0.00 H new ATOM 0 HH TYR B 47 17.186 5.422 10.452 1.00 0.00 H new ATOM 698 N ARG B 48 13.552 7.158 15.830 1.00 0.00 N ATOM 699 CA ARG B 48 12.169 7.212 15.388 1.00 0.00 C ATOM 700 C ARG B 48 12.097 7.648 13.923 1.00 0.00 C ATOM 701 O ARG B 48 11.930 8.831 13.631 1.00 0.00 O ATOM 702 CB ARG B 48 11.355 8.185 16.243 1.00 0.00 C ATOM 703 CG ARG B 48 12.206 9.382 16.672 1.00 0.00 C ATOM 704 CD ARG B 48 11.446 10.695 16.471 1.00 0.00 C ATOM 705 NE ARG B 48 11.740 11.625 17.585 1.00 0.00 N ATOM 706 CZ ARG B 48 11.389 12.928 17.595 1.00 0.00 C ATOM 707 NH1 ARG B 48 10.727 13.468 16.550 1.00 0.00 N ATOM 708 NH2 ARG B 48 11.703 13.667 18.643 1.00 0.00 N ATOM 0 H ARG B 48 14.175 7.817 15.364 1.00 0.00 H new ATOM 0 HA ARG B 48 11.747 6.212 15.495 1.00 0.00 H new ATOM 0 HB2 ARG B 48 10.489 8.533 15.680 1.00 0.00 H new ATOM 0 HB3 ARG B 48 10.975 7.670 17.125 1.00 0.00 H new ATOM 0 HG2 ARG B 48 12.486 9.277 17.720 1.00 0.00 H new ATOM 0 HG3 ARG B 48 13.131 9.401 16.095 1.00 0.00 H new ATOM 0 HD2 ARG B 48 11.732 11.149 15.522 1.00 0.00 H new ATOM 0 HD3 ARG B 48 10.375 10.501 16.421 1.00 0.00 H new ATOM 0 HE ARG B 48 12.239 11.258 18.395 1.00 0.00 H new ATOM 0 HH11 ARG B 48 10.488 12.890 15.744 1.00 0.00 H new ATOM 0 HH12 ARG B 48 10.466 14.454 16.566 1.00 0.00 H new ATOM 0 HH21 ARG B 48 12.203 13.251 19.429 1.00 0.00 H new ATOM 0 HH22 ARG B 48 11.445 14.654 18.667 1.00 0.00 H new ATOM 721 N ARG B 49 12.226 6.669 13.040 1.00 0.00 N ATOM 722 CA ARG B 49 12.178 6.936 11.613 1.00 0.00 C ATOM 723 C ARG B 49 12.115 5.624 10.828 1.00 0.00 C ATOM 724 O ARG B 49 11.712 4.594 11.366 1.00 0.00 O ATOM 725 CB ARG B 49 13.402 7.735 11.160 1.00 0.00 C ATOM 726 CG ARG B 49 13.066 8.619 9.957 1.00 0.00 C ATOM 727 CD ARG B 49 11.575 8.545 9.622 1.00 0.00 C ATOM 728 NE ARG B 49 10.798 9.356 10.586 1.00 0.00 N ATOM 729 CZ ARG B 49 9.476 9.604 10.474 1.00 0.00 C ATOM 730 NH1 ARG B 49 8.770 9.104 9.437 1.00 0.00 N ATOM 731 NH2 ARG B 49 8.883 10.342 11.393 1.00 0.00 N ATOM 0 H ARG B 49 12.364 5.689 13.286 1.00 0.00 H new ATOM 0 HA ARG B 49 11.281 7.524 11.417 1.00 0.00 H new ATOM 0 HB2 ARG B 49 13.761 8.354 11.982 1.00 0.00 H new ATOM 0 HB3 ARG B 49 14.210 7.052 10.899 1.00 0.00 H new ATOM 0 HG2 ARG B 49 13.344 9.651 10.171 1.00 0.00 H new ATOM 0 HG3 ARG B 49 13.652 8.303 9.094 1.00 0.00 H new ATOM 0 HD2 ARG B 49 11.403 8.907 8.608 1.00 0.00 H new ATOM 0 HD3 ARG B 49 11.238 7.509 9.652 1.00 0.00 H new ATOM 0 HE ARG B 49 11.293 9.752 11.385 1.00 0.00 H new ATOM 0 HH11 ARG B 49 9.236 8.534 8.731 1.00 0.00 H new ATOM 0 HH12 ARG B 49 7.771 9.296 9.360 1.00 0.00 H new ATOM 0 HH21 ARG B 49 9.423 10.716 12.173 1.00 0.00 H new ATOM 0 HH22 ARG B 49 7.885 10.539 11.323 1.00 0.00 H new ATOM 744 N CYS B 50 12.521 5.704 9.570 1.00 0.00 N ATOM 745 CA CYS B 50 12.516 4.536 8.706 1.00 0.00 C ATOM 746 C CYS B 50 13.620 4.706 7.661 1.00 0.00 C ATOM 747 O CYS B 50 14.463 5.594 7.782 1.00 0.00 O ATOM 748 CB CYS B 50 11.147 4.316 8.059 1.00 0.00 C ATOM 749 SG CYS B 50 9.726 4.900 9.053 1.00 0.00 S ATOM 0 H CYS B 50 12.856 6.560 9.128 1.00 0.00 H new ATOM 0 HA CYS B 50 12.712 3.642 9.298 1.00 0.00 H new ATOM 0 HB2 CYS B 50 11.131 4.824 7.095 1.00 0.00 H new ATOM 0 HB3 CYS B 50 11.021 3.252 7.861 1.00 0.00 H new ATOM 754 N TRP B 51 13.579 3.842 6.657 1.00 0.00 N ATOM 755 CA TRP B 51 14.565 3.886 5.591 1.00 0.00 C ATOM 756 C TRP B 51 13.898 3.387 4.308 1.00 0.00 C ATOM 757 O TRP B 51 12.916 2.648 4.362 1.00 0.00 O ATOM 758 CB TRP B 51 15.814 3.086 5.966 1.00 0.00 C ATOM 759 CG TRP B 51 16.761 2.825 4.793 1.00 0.00 C ATOM 760 CD1 TRP B 51 17.941 3.408 4.541 1.00 0.00 C ATOM 761 CD2 TRP B 51 16.559 1.884 3.717 1.00 0.00 C ATOM 762 NE1 TRP B 51 18.512 2.914 3.385 1.00 0.00 N ATOM 763 CE2 TRP B 51 17.645 1.958 2.869 1.00 0.00 C ATOM 764 CE3 TRP B 51 15.494 1.001 3.469 1.00 0.00 C ATOM 765 CZ2 TRP B 51 17.772 1.174 1.716 1.00 0.00 C ATOM 766 CZ3 TRP B 51 15.636 0.224 2.313 1.00 0.00 C ATOM 767 CH2 TRP B 51 16.722 0.286 1.448 1.00 0.00 C ATOM 0 H TRP B 51 12.878 3.107 6.560 1.00 0.00 H new ATOM 0 HA TRP B 51 14.911 4.907 5.428 1.00 0.00 H new ATOM 0 HB2 TRP B 51 16.356 3.622 6.745 1.00 0.00 H new ATOM 0 HB3 TRP B 51 15.507 2.131 6.391 1.00 0.00 H new ATOM 0 HD1 TRP B 51 18.389 4.168 5.164 1.00 0.00 H new ATOM 0 HE1 TRP B 51 19.406 3.198 2.984 1.00 0.00 H new ATOM 0 HE3 TRP B 51 14.634 0.928 4.119 1.00 0.00 H new ATOM 0 HZ2 TRP B 51 18.633 1.250 1.068 1.00 0.00 H new ATOM 0 HZ3 TRP B 51 14.846 -0.473 2.077 1.00 0.00 H new ATOM 0 HH2 TRP B 51 16.756 -0.347 0.574 1.00 0.00 H new