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 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= -2.76! USER MOD Single : B 47 TYR OH : rot 165:sc= -0.701! USER MOD ----------------------------------------------------------------- ATOM 24 N TRP A 2 7.971 -5.003 3.907 1.00 0.00 N ATOM 25 CA TRP A 2 7.809 -3.947 4.892 1.00 0.00 C ATOM 26 C TRP A 2 7.925 -4.576 6.282 1.00 0.00 C ATOM 27 O TRP A 2 7.210 -5.525 6.599 1.00 0.00 O ATOM 28 CB TRP A 2 6.491 -3.199 4.682 1.00 0.00 C ATOM 29 CG TRP A 2 6.033 -3.141 3.223 1.00 0.00 C ATOM 30 CD1 TRP A 2 4.806 -3.362 2.734 1.00 0.00 C ATOM 31 CD2 TRP A 2 6.854 -2.831 2.077 1.00 0.00 C ATOM 32 NE1 TRP A 2 4.775 -3.218 1.362 1.00 0.00 N ATOM 33 CE2 TRP A 2 6.059 -2.885 0.950 1.00 0.00 C ATOM 34 CE3 TRP A 2 8.221 -2.516 1.995 1.00 0.00 C ATOM 35 CZ2 TRP A 2 6.542 -2.635 -0.340 1.00 0.00 C ATOM 36 CZ3 TRP A 2 8.688 -2.269 0.699 1.00 0.00 C ATOM 37 CH2 TRP A 2 7.902 -2.319 -0.446 1.00 0.00 C ATOM 0 HA TRP A 2 8.590 -3.195 4.784 1.00 0.00 H new ATOM 0 HB2 TRP A 2 5.714 -3.679 5.277 1.00 0.00 H new ATOM 0 HB3 TRP A 2 6.598 -2.182 5.059 1.00 0.00 H new ATOM 0 HD1 TRP A 2 3.949 -3.620 3.338 1.00 0.00 H new ATOM 0 HE1 TRP A 2 3.959 -3.335 0.761 1.00 0.00 H new ATOM 0 HE3 TRP A 2 8.861 -2.468 2.864 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 5.900 -2.683 -1.207 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 9.733 -2.022 0.580 1.00 0.00 H new ATOM 0 HH2 TRP A 2 8.338 -2.115 -1.413 1.00 0.00 H new ATOM 48 N CYS A 3 8.830 -4.020 7.074 1.00 0.00 N ATOM 49 CA CYS A 3 9.049 -4.515 8.423 1.00 0.00 C ATOM 50 C CYS A 3 9.420 -3.329 9.315 1.00 0.00 C ATOM 51 O CYS A 3 9.860 -2.291 8.823 1.00 0.00 O ATOM 52 CB CYS A 3 10.117 -5.610 8.457 1.00 0.00 C ATOM 53 SG CYS A 3 9.477 -7.312 8.248 1.00 0.00 S ATOM 0 H CYS A 3 9.420 -3.232 6.808 1.00 0.00 H new ATOM 0 HA CYS A 3 8.135 -4.978 8.796 1.00 0.00 H new ATOM 0 HB2 CYS A 3 10.846 -5.412 7.671 1.00 0.00 H new ATOM 0 HB3 CYS A 3 10.648 -5.551 9.407 1.00 0.00 H new ATOM 58 N VAL A 4 9.228 -3.522 10.612 1.00 0.00 N ATOM 59 CA VAL A 4 9.536 -2.481 11.577 1.00 0.00 C ATOM 60 C VAL A 4 10.073 -3.122 12.858 1.00 0.00 C ATOM 61 O VAL A 4 9.406 -3.959 13.464 1.00 0.00 O ATOM 62 CB VAL A 4 8.303 -1.607 11.817 1.00 0.00 C ATOM 63 CG1 VAL A 4 7.600 -1.277 10.499 1.00 0.00 C ATOM 64 CG2 VAL A 4 7.340 -2.277 12.799 1.00 0.00 C ATOM 0 H VAL A 4 8.863 -4.384 11.017 1.00 0.00 H new ATOM 0 HA VAL A 4 10.314 -1.822 11.192 1.00 0.00 H new ATOM 0 HB VAL A 4 8.638 -0.670 12.262 1.00 0.00 H new ATOM 0 HG11 VAL A 4 6.727 -0.655 10.698 1.00 0.00 H new ATOM 0 HG12 VAL A 4 8.287 -0.740 9.845 1.00 0.00 H new ATOM 0 HG13 VAL A 4 7.284 -2.201 10.014 1.00 0.00 H new ATOM 0 HG21 VAL A 4 6.472 -1.636 12.952 1.00 0.00 H new ATOM 0 HG22 VAL A 4 7.016 -3.235 12.394 1.00 0.00 H new ATOM 0 HG23 VAL A 4 7.845 -2.438 13.751 1.00 0.00 H new ATOM 74 N TYR A 5 11.274 -2.705 13.233 1.00 0.00 N ATOM 75 CA TYR A 5 11.908 -3.229 14.431 1.00 0.00 C ATOM 76 C TYR A 5 12.062 -2.137 15.491 1.00 0.00 C ATOM 77 O TYR A 5 12.340 -0.984 15.165 1.00 0.00 O ATOM 78 CB TYR A 5 13.297 -3.704 13.999 1.00 0.00 C ATOM 79 CG TYR A 5 13.338 -5.158 13.527 1.00 0.00 C ATOM 80 CD1 TYR A 5 12.664 -6.133 14.234 1.00 0.00 C ATOM 81 CD2 TYR A 5 14.050 -5.496 12.394 1.00 0.00 C ATOM 82 CE1 TYR A 5 12.703 -7.502 13.789 1.00 0.00 C ATOM 83 CE2 TYR A 5 14.089 -6.865 11.949 1.00 0.00 C ATOM 84 CZ TYR A 5 13.414 -7.800 12.669 1.00 0.00 C ATOM 85 OH TYR A 5 13.451 -9.093 12.249 1.00 0.00 O ATOM 0 H TYR A 5 11.824 -2.010 12.728 1.00 0.00 H new ATOM 0 HA TYR A 5 11.309 -4.030 14.864 1.00 0.00 H new ATOM 0 HB2 TYR A 5 13.656 -3.061 13.195 1.00 0.00 H new ATOM 0 HB3 TYR A 5 13.987 -3.584 14.834 1.00 0.00 H new ATOM 0 HD1 TYR A 5 12.107 -5.869 15.121 1.00 0.00 H new ATOM 0 HD2 TYR A 5 14.578 -4.733 11.841 1.00 0.00 H new ATOM 0 HE1 TYR A 5 12.179 -8.275 14.333 1.00 0.00 H new ATOM 0 HE2 TYR A 5 14.642 -7.143 11.064 1.00 0.00 H new ATOM 0 HH TYR A 5 13.995 -9.158 11.436 1.00 0.00 H new ATOM 95 N ALA A 6 11.874 -2.538 16.740 1.00 0.00 N ATOM 96 CA ALA A 6 11.989 -1.609 17.850 1.00 0.00 C ATOM 97 C ALA A 6 12.809 -2.255 18.968 1.00 0.00 C ATOM 98 O ALA A 6 12.626 -3.431 19.277 1.00 0.00 O ATOM 99 CB ALA A 6 10.591 -1.196 18.317 1.00 0.00 C ATOM 0 H ALA A 6 11.643 -3.495 17.007 1.00 0.00 H new ATOM 0 HA ALA A 6 12.511 -0.704 17.540 1.00 0.00 H new ATOM 0 HB1 ALA A 6 10.677 -0.499 19.150 1.00 0.00 H new ATOM 0 HB2 ALA A 6 10.060 -0.716 17.495 1.00 0.00 H new ATOM 0 HB3 ALA A 6 10.039 -2.079 18.639 1.00 0.00 H new ATOM 105 N TYR A 7 13.697 -1.457 19.544 1.00 0.00 N ATOM 106 CA TYR A 7 14.546 -1.936 20.621 1.00 0.00 C ATOM 107 C TYR A 7 14.586 -0.933 21.776 1.00 0.00 C ATOM 108 O TYR A 7 15.347 0.033 21.738 1.00 0.00 O ATOM 109 CB TYR A 7 15.949 -2.066 20.026 1.00 0.00 C ATOM 110 CG TYR A 7 17.054 -2.249 21.069 1.00 0.00 C ATOM 111 CD1 TYR A 7 17.005 -3.315 21.945 1.00 0.00 C ATOM 112 CD2 TYR A 7 18.098 -1.349 21.133 1.00 0.00 C ATOM 113 CE1 TYR A 7 18.045 -3.487 22.926 1.00 0.00 C ATOM 114 CE2 TYR A 7 19.137 -1.522 22.115 1.00 0.00 C ATOM 115 CZ TYR A 7 19.059 -2.582 22.963 1.00 0.00 C ATOM 116 OH TYR A 7 20.041 -2.745 23.890 1.00 0.00 O ATOM 0 H TYR A 7 13.846 -0.482 19.285 1.00 0.00 H new ATOM 0 HA TYR A 7 14.170 -2.880 21.015 1.00 0.00 H new ATOM 0 HB2 TYR A 7 15.965 -2.915 19.342 1.00 0.00 H new ATOM 0 HB3 TYR A 7 16.166 -1.176 19.435 1.00 0.00 H new ATOM 0 HD1 TYR A 7 16.188 -4.019 21.895 1.00 0.00 H new ATOM 0 HD2 TYR A 7 18.136 -0.516 20.447 1.00 0.00 H new ATOM 0 HE1 TYR A 7 18.020 -4.317 23.617 1.00 0.00 H new ATOM 0 HE2 TYR A 7 19.960 -0.825 22.177 1.00 0.00 H new ATOM 0 HH TYR A 7 20.700 -2.025 23.799 1.00 0.00 H new ATOM 126 N VAL A 8 13.757 -1.197 22.775 1.00 0.00 N ATOM 127 CA VAL A 8 13.688 -0.329 23.939 1.00 0.00 C ATOM 128 C VAL A 8 14.453 -0.974 25.096 1.00 0.00 C ATOM 129 O VAL A 8 14.403 -2.190 25.277 1.00 0.00 O ATOM 130 CB VAL A 8 12.228 -0.028 24.281 1.00 0.00 C ATOM 131 CG1 VAL A 8 12.123 0.766 25.585 1.00 0.00 C ATOM 132 CG2 VAL A 8 11.536 0.709 23.133 1.00 0.00 C ATOM 0 H VAL A 8 13.128 -1.999 22.803 1.00 0.00 H new ATOM 0 HA VAL A 8 14.163 0.630 23.730 1.00 0.00 H new ATOM 0 HB VAL A 8 11.715 -0.979 24.425 1.00 0.00 H new ATOM 0 HG11 VAL A 8 11.075 0.967 25.805 1.00 0.00 H new ATOM 0 HG12 VAL A 8 12.561 0.188 26.399 1.00 0.00 H new ATOM 0 HG13 VAL A 8 12.659 1.709 25.481 1.00 0.00 H new ATOM 0 HG21 VAL A 8 10.499 0.911 23.403 1.00 0.00 H new ATOM 0 HG22 VAL A 8 12.051 1.651 22.942 1.00 0.00 H new ATOM 0 HG23 VAL A 8 11.564 0.092 22.235 1.00 0.00 H new ATOM 142 N ARG A 9 15.142 -0.131 25.851 1.00 0.00 N ATOM 143 CA ARG A 9 15.917 -0.603 26.986 1.00 0.00 C ATOM 144 C ARG A 9 16.143 0.534 27.985 1.00 0.00 C ATOM 145 O ARG A 9 16.842 1.500 27.683 1.00 0.00 O ATOM 146 CB ARG A 9 17.271 -1.156 26.537 1.00 0.00 C ATOM 147 CG ARG A 9 18.316 -1.012 27.646 1.00 0.00 C ATOM 148 CD ARG A 9 19.642 -1.656 27.236 1.00 0.00 C ATOM 149 NE ARG A 9 20.409 -2.046 28.440 1.00 0.00 N ATOM 150 CZ ARG A 9 21.753 -2.171 28.474 1.00 0.00 C ATOM 151 NH1 ARG A 9 22.491 -1.937 27.368 1.00 0.00 N ATOM 152 NH2 ARG A 9 22.334 -2.526 29.604 1.00 0.00 N ATOM 0 H ARG A 9 15.180 0.877 25.699 1.00 0.00 H new ATOM 0 HA ARG A 9 15.351 -1.403 27.464 1.00 0.00 H new ATOM 0 HB2 ARG A 9 17.167 -2.206 26.264 1.00 0.00 H new ATOM 0 HB3 ARG A 9 17.607 -0.627 25.645 1.00 0.00 H new ATOM 0 HG2 ARG A 9 18.473 0.044 27.868 1.00 0.00 H new ATOM 0 HG3 ARG A 9 17.948 -1.478 28.560 1.00 0.00 H new ATOM 0 HD2 ARG A 9 19.454 -2.532 26.615 1.00 0.00 H new ATOM 0 HD3 ARG A 9 20.224 -0.958 26.634 1.00 0.00 H new ATOM 0 HE ARG A 9 19.890 -2.232 29.298 1.00 0.00 H new ATOM 0 HH11 ARG A 9 22.034 -1.664 26.498 1.00 0.00 H new ATOM 0 HH12 ARG A 9 23.506 -2.034 27.402 1.00 0.00 H new ATOM 0 HH21 ARG A 9 21.769 -2.702 30.435 1.00 0.00 H new ATOM 0 HH22 ARG A 9 23.348 -2.625 29.647 1.00 0.00 H new ATOM 165 N ILE A 10 15.537 0.381 29.153 1.00 0.00 N ATOM 166 CA ILE A 10 15.664 1.383 30.198 1.00 0.00 C ATOM 167 C ILE A 10 15.684 0.691 31.562 1.00 0.00 C ATOM 168 O ILE A 10 15.107 -0.383 31.726 1.00 0.00 O ATOM 169 CB ILE A 10 14.567 2.441 30.061 1.00 0.00 C ATOM 170 CG1 ILE A 10 14.120 2.582 28.605 1.00 0.00 C ATOM 171 CG2 ILE A 10 15.018 3.778 30.654 1.00 0.00 C ATOM 172 CD1 ILE A 10 13.077 3.692 28.456 1.00 0.00 C ATOM 0 H ILE A 10 14.957 -0.421 29.399 1.00 0.00 H new ATOM 0 HA ILE A 10 16.607 1.920 30.099 1.00 0.00 H new ATOM 0 HB ILE A 10 13.700 2.110 30.633 1.00 0.00 H new ATOM 0 HG12 ILE A 10 14.983 2.802 27.976 1.00 0.00 H new ATOM 0 HG13 ILE A 10 13.703 1.637 28.256 1.00 0.00 H new ATOM 0 HG21 ILE A 10 14.220 4.513 30.544 1.00 0.00 H new ATOM 0 HG22 ILE A 10 15.248 3.648 31.712 1.00 0.00 H new ATOM 0 HG23 ILE A 10 15.908 4.127 30.130 1.00 0.00 H new ATOM 0 HD11 ILE A 10 12.776 3.771 27.411 1.00 0.00 H new ATOM 0 HD12 ILE A 10 12.206 3.457 29.067 1.00 0.00 H new ATOM 0 HD13 ILE A 10 13.505 4.640 28.783 1.00 0.00 H new ATOM 184 N ARG A 11 16.354 1.335 32.507 1.00 0.00 N ATOM 185 CA ARG A 11 16.457 0.795 33.852 1.00 0.00 C ATOM 186 C ARG A 11 17.154 -0.567 33.825 1.00 0.00 C ATOM 187 O ARG A 11 18.351 -0.661 34.095 1.00 0.00 O ATOM 188 CB ARG A 11 15.075 0.640 34.490 1.00 0.00 C ATOM 189 CG ARG A 11 14.391 1.999 34.652 1.00 0.00 C ATOM 190 CD ARG A 11 15.423 3.125 34.745 1.00 0.00 C ATOM 191 NE ARG A 11 14.745 4.411 35.026 1.00 0.00 N ATOM 192 CZ ARG A 11 15.380 5.599 35.103 1.00 0.00 C ATOM 193 NH1 ARG A 11 16.716 5.676 34.922 1.00 0.00 N ATOM 194 NH2 ARG A 11 14.675 6.686 35.359 1.00 0.00 N ATOM 0 H ARG A 11 16.831 2.226 32.367 1.00 0.00 H new ATOM 0 HA ARG A 11 17.043 1.495 34.447 1.00 0.00 H new ATOM 0 HB2 ARG A 11 14.456 -0.011 33.873 1.00 0.00 H new ATOM 0 HB3 ARG A 11 15.172 0.159 35.463 1.00 0.00 H new ATOM 0 HG2 ARG A 11 13.727 2.179 33.807 1.00 0.00 H new ATOM 0 HG3 ARG A 11 13.772 1.994 35.549 1.00 0.00 H new ATOM 0 HD2 ARG A 11 16.144 2.905 35.532 1.00 0.00 H new ATOM 0 HD3 ARG A 11 15.982 3.195 33.812 1.00 0.00 H new ATOM 0 HE ARG A 11 13.735 4.398 35.170 1.00 0.00 H new ATOM 0 HH11 ARG A 11 17.253 4.832 34.725 1.00 0.00 H new ATOM 0 HH12 ARG A 11 17.188 6.578 34.982 1.00 0.00 H new ATOM 0 HH21 ARG A 11 13.666 6.619 35.495 1.00 0.00 H new ATOM 0 HH22 ARG A 11 15.139 7.592 35.421 1.00 0.00 H new ATOM 207 N GLY A 12 16.376 -1.588 33.497 1.00 0.00 N ATOM 208 CA GLY A 12 16.904 -2.940 33.432 1.00 0.00 C ATOM 209 C GLY A 12 15.914 -3.882 32.743 1.00 0.00 C ATOM 210 O GLY A 12 15.891 -5.079 33.026 1.00 0.00 O ATOM 0 H GLY A 12 15.384 -1.506 33.273 1.00 0.00 H new ATOM 0 HA2 GLY A 12 17.849 -2.940 32.889 1.00 0.00 H new ATOM 0 HA3 GLY A 12 17.115 -3.301 34.439 1.00 0.00 H new ATOM 214 N VAL A 13 15.121 -3.307 31.852 1.00 0.00 N ATOM 215 CA VAL A 13 14.132 -4.080 31.121 1.00 0.00 C ATOM 216 C VAL A 13 14.311 -3.841 29.620 1.00 0.00 C ATOM 217 O VAL A 13 14.330 -2.697 29.168 1.00 0.00 O ATOM 218 CB VAL A 13 12.726 -3.735 31.617 1.00 0.00 C ATOM 219 CG1 VAL A 13 11.674 -4.619 30.944 1.00 0.00 C ATOM 220 CG2 VAL A 13 12.640 -3.844 33.141 1.00 0.00 C ATOM 0 H VAL A 13 15.143 -2.314 31.619 1.00 0.00 H new ATOM 0 HA VAL A 13 14.273 -5.146 31.300 1.00 0.00 H new ATOM 0 HB VAL A 13 12.519 -2.701 31.343 1.00 0.00 H new ATOM 0 HG11 VAL A 13 10.684 -4.353 31.315 1.00 0.00 H new ATOM 0 HG12 VAL A 13 11.710 -4.470 29.865 1.00 0.00 H new ATOM 0 HG13 VAL A 13 11.878 -5.665 31.173 1.00 0.00 H new ATOM 0 HG21 VAL A 13 11.631 -3.594 33.467 1.00 0.00 H new ATOM 0 HG22 VAL A 13 12.878 -4.863 33.447 1.00 0.00 H new ATOM 0 HG23 VAL A 13 13.350 -3.153 33.596 1.00 0.00 H new ATOM 230 N LEU A 14 14.439 -4.939 28.890 1.00 0.00 N ATOM 231 CA LEU A 14 14.616 -4.863 27.450 1.00 0.00 C ATOM 232 C LEU A 14 13.283 -5.159 26.760 1.00 0.00 C ATOM 233 O LEU A 14 12.780 -6.280 26.828 1.00 0.00 O ATOM 234 CB LEU A 14 15.757 -5.779 27.002 1.00 0.00 C ATOM 235 CG LEU A 14 16.005 -5.852 25.494 1.00 0.00 C ATOM 236 CD1 LEU A 14 15.608 -4.544 24.808 1.00 0.00 C ATOM 237 CD2 LEU A 14 17.455 -6.238 25.195 1.00 0.00 C ATOM 0 H LEU A 14 14.424 -5.886 29.269 1.00 0.00 H new ATOM 0 HA LEU A 14 14.911 -3.856 27.155 1.00 0.00 H new ATOM 0 HB2 LEU A 14 16.675 -5.446 27.486 1.00 0.00 H new ATOM 0 HB3 LEU A 14 15.552 -6.786 27.366 1.00 0.00 H new ATOM 0 HG LEU A 14 15.371 -6.637 25.082 1.00 0.00 H new ATOM 0 HD11 LEU A 14 15.795 -4.624 23.737 1.00 0.00 H new ATOM 0 HD12 LEU A 14 14.549 -4.351 24.978 1.00 0.00 H new ATOM 0 HD13 LEU A 14 16.197 -3.724 25.219 1.00 0.00 H new ATOM 0 HD21 LEU A 14 17.605 -6.283 24.116 1.00 0.00 H new ATOM 0 HD22 LEU A 14 18.126 -5.493 25.624 1.00 0.00 H new ATOM 0 HD23 LEU A 14 17.669 -7.213 25.632 1.00 0.00 H new ATOM 249 N VAL A 15 12.749 -4.135 26.111 1.00 0.00 N ATOM 250 CA VAL A 15 11.484 -4.271 25.409 1.00 0.00 C ATOM 251 C VAL A 15 11.725 -4.149 23.903 1.00 0.00 C ATOM 252 O VAL A 15 11.707 -3.047 23.356 1.00 0.00 O ATOM 253 CB VAL A 15 10.478 -3.247 25.939 1.00 0.00 C ATOM 254 CG1 VAL A 15 9.042 -3.735 25.741 1.00 0.00 C ATOM 255 CG2 VAL A 15 10.750 -2.922 27.409 1.00 0.00 C ATOM 0 H VAL A 15 13.169 -3.207 26.056 1.00 0.00 H new ATOM 0 HA VAL A 15 11.051 -5.255 25.590 1.00 0.00 H new ATOM 0 HB VAL A 15 10.601 -2.329 25.365 1.00 0.00 H new ATOM 0 HG11 VAL A 15 8.348 -2.988 26.126 1.00 0.00 H new ATOM 0 HG12 VAL A 15 8.854 -3.891 24.679 1.00 0.00 H new ATOM 0 HG13 VAL A 15 8.900 -4.674 26.277 1.00 0.00 H new ATOM 0 HG21 VAL A 15 10.021 -2.192 27.761 1.00 0.00 H new ATOM 0 HG22 VAL A 15 10.669 -3.832 28.004 1.00 0.00 H new ATOM 0 HG23 VAL A 15 11.754 -2.510 27.511 1.00 0.00 H new ATOM 265 N ARG A 16 11.946 -5.295 23.276 1.00 0.00 N ATOM 266 CA ARG A 16 12.191 -5.329 21.845 1.00 0.00 C ATOM 267 C ARG A 16 10.891 -5.616 21.091 1.00 0.00 C ATOM 268 O ARG A 16 10.366 -6.727 21.150 1.00 0.00 O ATOM 269 CB ARG A 16 13.225 -6.399 21.488 1.00 0.00 C ATOM 270 CG ARG A 16 14.645 -5.833 21.556 1.00 0.00 C ATOM 271 CD ARG A 16 15.669 -6.862 21.073 1.00 0.00 C ATOM 272 NE ARG A 16 15.694 -6.896 19.594 1.00 0.00 N ATOM 273 CZ ARG A 16 16.649 -7.515 18.867 1.00 0.00 C ATOM 274 NH1 ARG A 16 17.665 -8.159 19.479 1.00 0.00 N ATOM 275 NH2 ARG A 16 16.572 -7.481 17.550 1.00 0.00 N ATOM 0 H ARG A 16 11.960 -6.207 23.733 1.00 0.00 H new ATOM 0 HA ARG A 16 12.578 -4.353 21.552 1.00 0.00 H new ATOM 0 HB2 ARG A 16 13.132 -7.242 22.173 1.00 0.00 H new ATOM 0 HB3 ARG A 16 13.029 -6.779 20.486 1.00 0.00 H new ATOM 0 HG2 ARG A 16 14.711 -4.934 20.944 1.00 0.00 H new ATOM 0 HG3 ARG A 16 14.875 -5.539 22.580 1.00 0.00 H new ATOM 0 HD2 ARG A 16 16.658 -6.610 21.456 1.00 0.00 H new ATOM 0 HD3 ARG A 16 15.418 -7.848 21.463 1.00 0.00 H new ATOM 0 HE ARG A 16 14.943 -6.422 19.092 1.00 0.00 H new ATOM 0 HH11 ARG A 16 17.715 -8.181 20.498 1.00 0.00 H new ATOM 0 HH12 ARG A 16 18.383 -8.624 18.923 1.00 0.00 H new ATOM 0 HH21 ARG A 16 15.800 -6.992 17.097 1.00 0.00 H new ATOM 0 HH22 ARG A 16 17.285 -7.943 16.985 1.00 0.00 H new ATOM 288 N TYR A 17 10.408 -4.594 20.399 1.00 0.00 N ATOM 289 CA TYR A 17 9.179 -4.722 19.634 1.00 0.00 C ATOM 290 C TYR A 17 9.476 -5.030 18.166 1.00 0.00 C ATOM 291 O TYR A 17 10.559 -4.723 17.670 1.00 0.00 O ATOM 292 CB TYR A 17 8.481 -3.363 19.727 1.00 0.00 C ATOM 293 CG TYR A 17 6.955 -3.442 19.667 1.00 0.00 C ATOM 294 CD1 TYR A 17 6.311 -3.439 18.446 1.00 0.00 C ATOM 295 CD2 TYR A 17 6.221 -3.516 20.833 1.00 0.00 C ATOM 296 CE1 TYR A 17 4.874 -3.514 18.390 1.00 0.00 C ATOM 297 CE2 TYR A 17 4.784 -3.591 20.777 1.00 0.00 C ATOM 298 CZ TYR A 17 4.181 -3.586 19.558 1.00 0.00 C ATOM 299 OH TYR A 17 2.824 -3.656 19.505 1.00 0.00 O ATOM 0 H TYR A 17 10.846 -3.674 20.352 1.00 0.00 H new ATOM 0 HA TYR A 17 8.567 -5.534 20.025 1.00 0.00 H new ATOM 0 HB2 TYR A 17 8.773 -2.879 20.659 1.00 0.00 H new ATOM 0 HB3 TYR A 17 8.834 -2.728 18.914 1.00 0.00 H new ATOM 0 HD1 TYR A 17 6.885 -3.380 17.533 1.00 0.00 H new ATOM 0 HD2 TYR A 17 6.725 -3.518 21.788 1.00 0.00 H new ATOM 0 HE1 TYR A 17 4.358 -3.513 17.441 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.198 -3.650 21.683 1.00 0.00 H new ATOM 0 HH TYR A 17 2.463 -3.704 20.415 1.00 0.00 H new ATOM 309 N ARG A 18 8.496 -5.635 17.511 1.00 0.00 N ATOM 310 CA ARG A 18 8.639 -5.988 16.108 1.00 0.00 C ATOM 311 C ARG A 18 7.274 -5.988 15.419 1.00 0.00 C ATOM 312 O ARG A 18 6.239 -6.019 16.083 1.00 0.00 O ATOM 313 CB ARG A 18 9.282 -7.368 15.951 1.00 0.00 C ATOM 314 CG ARG A 18 8.812 -8.320 17.052 1.00 0.00 C ATOM 315 CD ARG A 18 9.514 -9.675 16.942 1.00 0.00 C ATOM 316 NE ARG A 18 10.826 -9.622 17.625 1.00 0.00 N ATOM 317 CZ ARG A 18 11.677 -10.667 17.711 1.00 0.00 C ATOM 318 NH1 ARG A 18 11.361 -11.856 17.156 1.00 0.00 N ATOM 319 NH2 ARG A 18 12.823 -10.507 18.346 1.00 0.00 N ATOM 0 H ARG A 18 7.600 -5.890 17.926 1.00 0.00 H new ATOM 0 HA ARG A 18 9.284 -5.243 15.642 1.00 0.00 H new ATOM 0 HB2 ARG A 18 9.029 -7.782 14.975 1.00 0.00 H new ATOM 0 HB3 ARG A 18 10.367 -7.274 15.986 1.00 0.00 H new ATOM 0 HG2 ARG A 18 9.014 -7.880 18.029 1.00 0.00 H new ATOM 0 HG3 ARG A 18 7.733 -8.459 16.982 1.00 0.00 H new ATOM 0 HD2 ARG A 18 8.894 -10.452 17.388 1.00 0.00 H new ATOM 0 HD3 ARG A 18 9.651 -9.939 15.893 1.00 0.00 H new ATOM 0 HE ARG A 18 11.105 -8.741 18.058 1.00 0.00 H new ATOM 0 HH11 ARG A 18 10.473 -11.971 16.667 1.00 0.00 H new ATOM 0 HH12 ARG A 18 12.010 -12.640 17.226 1.00 0.00 H new ATOM 0 HH21 ARG A 18 13.054 -9.605 18.762 1.00 0.00 H new ATOM 0 HH22 ARG A 18 13.478 -11.286 18.421 1.00 0.00 H new ATOM 332 N ARG A 19 7.315 -5.952 14.095 1.00 0.00 N ATOM 333 CA ARG A 19 6.093 -5.947 13.308 1.00 0.00 C ATOM 334 C ARG A 19 6.424 -5.902 11.815 1.00 0.00 C ATOM 335 O ARG A 19 7.469 -5.385 11.422 1.00 0.00 O ATOM 336 CB ARG A 19 5.213 -4.747 13.664 1.00 0.00 C ATOM 337 CG ARG A 19 3.745 -5.029 13.340 1.00 0.00 C ATOM 338 CD ARG A 19 3.415 -4.631 11.900 1.00 0.00 C ATOM 339 NE ARG A 19 2.570 -3.416 11.892 1.00 0.00 N ATOM 340 CZ ARG A 19 1.223 -3.431 11.982 1.00 0.00 C ATOM 341 NH1 ARG A 19 0.556 -4.600 12.089 1.00 0.00 N ATOM 342 NH2 ARG A 19 0.568 -2.285 11.965 1.00 0.00 N ATOM 0 H ARG A 19 8.175 -5.926 13.547 1.00 0.00 H new ATOM 0 HA ARG A 19 5.548 -6.863 13.536 1.00 0.00 H new ATOM 0 HB2 ARG A 19 5.317 -4.517 14.724 1.00 0.00 H new ATOM 0 HB3 ARG A 19 5.549 -3.869 13.112 1.00 0.00 H new ATOM 0 HG2 ARG A 19 3.534 -6.088 13.486 1.00 0.00 H new ATOM 0 HG3 ARG A 19 3.105 -4.478 14.029 1.00 0.00 H new ATOM 0 HD2 ARG A 19 4.335 -4.448 11.345 1.00 0.00 H new ATOM 0 HD3 ARG A 19 2.897 -5.448 11.398 1.00 0.00 H new ATOM 0 HE ARG A 19 3.034 -2.511 11.814 1.00 0.00 H new ATOM 0 HH11 ARG A 19 1.070 -5.481 12.102 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -0.462 -4.602 12.157 1.00 0.00 H new ATOM 0 HH21 ARG A 19 1.080 -1.406 11.885 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -0.450 -2.278 12.032 1.00 0.00 H new ATOM 355 N CYS A 20 5.515 -6.451 11.023 1.00 0.00 N ATOM 356 CA CYS A 20 5.697 -6.480 9.582 1.00 0.00 C ATOM 357 C CYS A 20 4.317 -6.450 8.922 1.00 0.00 C ATOM 358 O CYS A 20 3.301 -6.634 9.591 1.00 0.00 O ATOM 359 CB CYS A 20 6.514 -7.696 9.139 1.00 0.00 C ATOM 360 SG CYS A 20 8.239 -7.725 9.750 1.00 0.00 S ATOM 0 H CYS A 20 4.650 -6.879 11.352 1.00 0.00 H new ATOM 0 HA CYS A 20 6.268 -5.606 9.268 1.00 0.00 H new ATOM 0 HB2 CYS A 20 6.008 -8.600 9.479 1.00 0.00 H new ATOM 0 HB3 CYS A 20 6.529 -7.729 8.050 1.00 0.00 H new ATOM 365 N TRP A 21 4.324 -6.215 7.618 1.00 0.00 N ATOM 366 CA TRP A 21 3.085 -6.158 6.861 1.00 0.00 C ATOM 367 C TRP A 21 3.115 -7.279 5.820 1.00 0.00 C ATOM 368 O TRP A 21 3.471 -8.413 6.135 1.00 0.00 O ATOM 369 CB TRP A 21 2.884 -4.773 6.243 1.00 0.00 C ATOM 370 CG TRP A 21 2.241 -3.756 7.188 1.00 0.00 C ATOM 371 CD1 TRP A 21 0.975 -3.721 7.624 1.00 0.00 C ATOM 372 CD2 TRP A 21 2.890 -2.622 7.802 1.00 0.00 C ATOM 373 NE1 TRP A 21 0.760 -2.651 8.469 1.00 0.00 N ATOM 374 CE2 TRP A 21 1.962 -1.962 8.581 1.00 0.00 C ATOM 375 CE3 TRP A 21 4.218 -2.169 7.701 1.00 0.00 C ATOM 376 CZ2 TRP A 21 2.262 -0.811 9.320 1.00 0.00 C ATOM 377 CZ3 TRP A 21 4.501 -1.018 8.445 1.00 0.00 C ATOM 378 CH2 TRP A 21 3.578 -0.342 9.234 1.00 0.00 C ATOM 0 H TRP A 21 5.168 -6.062 7.066 1.00 0.00 H new ATOM 0 HA TRP A 21 2.226 -6.313 7.514 1.00 0.00 H new ATOM 0 HB2 TRP A 21 3.850 -4.389 5.916 1.00 0.00 H new ATOM 0 HB3 TRP A 21 2.262 -4.870 5.353 1.00 0.00 H new ATOM 0 HD1 TRP A 21 0.217 -4.440 7.349 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -0.119 -2.410 8.927 1.00 0.00 H new ATOM 0 HE3 TRP A 21 4.960 -2.670 7.097 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 1.518 -0.312 9.924 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 5.507 -0.628 8.403 1.00 0.00 H new ATOM 0 HH2 TRP A 21 3.875 0.542 9.779 1.00 0.00 H new ATOM 390 N ARG B 31 7.139 -0.571 3.518 1.00 0.00 N ATOM 391 CA ARG B 31 8.010 0.424 4.121 1.00 0.00 C ATOM 392 C ARG B 31 8.771 -0.184 5.302 1.00 0.00 C ATOM 393 O ARG B 31 8.479 -1.301 5.724 1.00 0.00 O ATOM 394 CB ARG B 31 7.211 1.634 4.607 1.00 0.00 C ATOM 395 CG ARG B 31 6.941 2.610 3.460 1.00 0.00 C ATOM 396 CD ARG B 31 6.081 1.957 2.375 1.00 0.00 C ATOM 397 NE ARG B 31 5.080 2.924 1.873 1.00 0.00 N ATOM 398 CZ ARG B 31 4.329 2.730 0.768 1.00 0.00 C ATOM 399 NH1 ARG B 31 4.460 1.601 0.040 1.00 0.00 N ATOM 400 NH2 ARG B 31 3.465 3.662 0.410 1.00 0.00 N ATOM 0 HA ARG B 31 8.716 0.753 3.359 1.00 0.00 H new ATOM 0 HB2 ARG B 31 6.266 1.301 5.036 1.00 0.00 H new ATOM 0 HB3 ARG B 31 7.760 2.142 5.400 1.00 0.00 H new ATOM 0 HG2 ARG B 31 6.437 3.497 3.844 1.00 0.00 H new ATOM 0 HG3 ARG B 31 7.886 2.941 3.030 1.00 0.00 H new ATOM 0 HD2 ARG B 31 6.713 1.616 1.555 1.00 0.00 H new ATOM 0 HD3 ARG B 31 5.579 1.077 2.778 1.00 0.00 H new ATOM 0 HE ARG B 31 4.949 3.791 2.394 1.00 0.00 H new ATOM 0 HH11 ARG B 31 5.130 0.886 0.323 1.00 0.00 H new ATOM 0 HH12 ARG B 31 3.889 1.462 -0.794 1.00 0.00 H new ATOM 0 HH21 ARG B 31 3.373 4.512 0.966 1.00 0.00 H new ATOM 0 HH22 ARG B 31 2.890 3.532 -0.422 1.00 0.00 H new ATOM 413 N TRP B 32 9.732 0.580 5.801 1.00 0.00 N ATOM 414 CA TRP B 32 10.537 0.131 6.924 1.00 0.00 C ATOM 415 C TRP B 32 10.451 1.194 8.021 1.00 0.00 C ATOM 416 O TRP B 32 10.223 2.368 7.737 1.00 0.00 O ATOM 417 CB TRP B 32 11.974 -0.161 6.486 1.00 0.00 C ATOM 418 CG TRP B 32 12.207 -1.607 6.044 1.00 0.00 C ATOM 419 CD1 TRP B 32 12.160 -2.108 4.801 1.00 0.00 C ATOM 420 CD2 TRP B 32 12.528 -2.726 6.897 1.00 0.00 C ATOM 421 NE1 TRP B 32 12.426 -3.462 4.791 1.00 0.00 N ATOM 422 CE2 TRP B 32 12.657 -3.850 6.106 1.00 0.00 C ATOM 423 CE3 TRP B 32 12.704 -2.787 8.290 1.00 0.00 C ATOM 424 CZ2 TRP B 32 12.968 -5.116 6.617 1.00 0.00 C ATOM 425 CZ3 TRP B 32 13.013 -4.060 8.786 1.00 0.00 C ATOM 426 CH2 TRP B 32 13.147 -5.201 8.003 1.00 0.00 C ATOM 0 H TRP B 32 9.971 1.507 5.448 1.00 0.00 H new ATOM 0 HA TRP B 32 10.156 -0.810 7.320 1.00 0.00 H new ATOM 0 HB2 TRP B 32 12.235 0.506 5.665 1.00 0.00 H new ATOM 0 HB3 TRP B 32 12.648 0.069 7.311 1.00 0.00 H new ATOM 0 HD1 TRP B 32 11.941 -1.525 3.919 1.00 0.00 H new ATOM 0 HE1 TRP B 32 12.449 -4.067 3.970 1.00 0.00 H new ATOM 0 HE3 TRP B 32 12.609 -1.921 8.928 1.00 0.00 H new ATOM 0 HZ2 TRP B 32 13.065 -5.980 5.977 1.00 0.00 H new ATOM 0 HZ3 TRP B 32 13.157 -4.162 9.851 1.00 0.00 H new ATOM 0 HH2 TRP B 32 13.388 -6.149 8.462 1.00 0.00 H new ATOM 437 N CYS B 33 10.639 0.743 9.253 1.00 0.00 N ATOM 438 CA CYS B 33 10.585 1.640 10.395 1.00 0.00 C ATOM 439 C CYS B 33 11.524 1.100 11.475 1.00 0.00 C ATOM 440 O CYS B 33 11.800 -0.098 11.520 1.00 0.00 O ATOM 441 CB CYS B 33 9.156 1.810 10.914 1.00 0.00 C ATOM 442 SG CYS B 33 8.231 3.203 10.172 1.00 0.00 S ATOM 0 H CYS B 33 10.829 -0.232 9.485 1.00 0.00 H new ATOM 0 HA CYS B 33 10.913 2.635 10.094 1.00 0.00 H new ATOM 0 HB2 CYS B 33 8.605 0.888 10.730 1.00 0.00 H new ATOM 0 HB3 CYS B 33 9.191 1.950 11.994 1.00 0.00 H new ATOM 447 N VAL B 34 11.990 2.009 12.318 1.00 0.00 N ATOM 448 CA VAL B 34 12.892 1.639 13.395 1.00 0.00 C ATOM 449 C VAL B 34 12.694 2.595 14.573 1.00 0.00 C ATOM 450 O VAL B 34 12.793 3.811 14.414 1.00 0.00 O ATOM 451 CB VAL B 34 14.334 1.612 12.884 1.00 0.00 C ATOM 452 CG1 VAL B 34 14.504 0.569 11.777 1.00 0.00 C ATOM 453 CG2 VAL B 34 14.772 2.997 12.403 1.00 0.00 C ATOM 0 H VAL B 34 11.760 3.002 12.277 1.00 0.00 H new ATOM 0 HA VAL B 34 12.668 0.634 13.751 1.00 0.00 H new ATOM 0 HB VAL B 34 14.978 1.327 13.716 1.00 0.00 H new ATOM 0 HG11 VAL B 34 15.538 0.570 11.431 1.00 0.00 H new ATOM 0 HG12 VAL B 34 14.252 -0.418 12.165 1.00 0.00 H new ATOM 0 HG13 VAL B 34 13.843 0.811 10.945 1.00 0.00 H new ATOM 0 HG21 VAL B 34 15.800 2.949 12.045 1.00 0.00 H new ATOM 0 HG22 VAL B 34 14.121 3.324 11.592 1.00 0.00 H new ATOM 0 HG23 VAL B 34 14.707 3.706 13.228 1.00 0.00 H new ATOM 463 N TYR B 35 12.416 2.010 15.729 1.00 0.00 N ATOM 464 CA TYR B 35 12.203 2.795 16.933 1.00 0.00 C ATOM 465 C TYR B 35 12.814 2.104 18.153 1.00 0.00 C ATOM 466 O TYR B 35 12.298 1.090 18.621 1.00 0.00 O ATOM 467 CB TYR B 35 10.686 2.881 17.117 1.00 0.00 C ATOM 468 CG TYR B 35 10.214 4.164 17.803 1.00 0.00 C ATOM 469 CD1 TYR B 35 10.629 5.392 17.329 1.00 0.00 C ATOM 470 CD2 TYR B 35 9.375 4.093 18.896 1.00 0.00 C ATOM 471 CE1 TYR B 35 10.185 6.600 17.975 1.00 0.00 C ATOM 472 CE2 TYR B 35 8.931 5.301 19.542 1.00 0.00 C ATOM 473 CZ TYR B 35 9.357 6.495 19.050 1.00 0.00 C ATOM 474 OH TYR B 35 8.938 7.636 19.660 1.00 0.00 O ATOM 0 H TYR B 35 12.333 1.001 15.857 1.00 0.00 H new ATOM 0 HA TYR B 35 12.669 3.776 16.839 1.00 0.00 H new ATOM 0 HB2 TYR B 35 10.207 2.806 16.141 1.00 0.00 H new ATOM 0 HB3 TYR B 35 10.352 2.024 17.702 1.00 0.00 H new ATOM 0 HD1 TYR B 35 11.286 5.447 16.474 1.00 0.00 H new ATOM 0 HD2 TYR B 35 9.051 3.132 19.267 1.00 0.00 H new ATOM 0 HE1 TYR B 35 10.502 7.567 17.615 1.00 0.00 H new ATOM 0 HE2 TYR B 35 8.274 5.260 20.398 1.00 0.00 H new ATOM 0 HH TYR B 35 8.351 7.409 20.411 1.00 0.00 H new ATOM 484 N ALA B 36 13.906 2.680 18.634 1.00 0.00 N ATOM 485 CA ALA B 36 14.594 2.133 19.791 1.00 0.00 C ATOM 486 C ALA B 36 14.819 3.244 20.818 1.00 0.00 C ATOM 487 O ALA B 36 15.203 4.356 20.460 1.00 0.00 O ATOM 488 CB ALA B 36 15.902 1.477 19.345 1.00 0.00 C ATOM 0 H ALA B 36 14.331 3.521 18.243 1.00 0.00 H new ATOM 0 HA ALA B 36 13.989 1.362 20.268 1.00 0.00 H new ATOM 0 HB1 ALA B 36 16.418 1.067 20.213 1.00 0.00 H new ATOM 0 HB2 ALA B 36 15.685 0.675 18.640 1.00 0.00 H new ATOM 0 HB3 ALA B 36 16.537 2.221 18.864 1.00 0.00 H new ATOM 494 N TYR B 37 14.571 2.904 22.075 1.00 0.00 N ATOM 495 CA TYR B 37 14.743 3.860 23.156 1.00 0.00 C ATOM 496 C TYR B 37 15.611 3.275 24.272 1.00 0.00 C ATOM 497 O TYR B 37 15.096 2.848 25.304 1.00 0.00 O ATOM 498 CB TYR B 37 13.341 4.131 23.705 1.00 0.00 C ATOM 499 CG TYR B 37 13.234 5.413 24.533 1.00 0.00 C ATOM 500 CD1 TYR B 37 13.690 5.434 25.835 1.00 0.00 C ATOM 501 CD2 TYR B 37 12.681 6.549 23.977 1.00 0.00 C ATOM 502 CE1 TYR B 37 13.590 6.641 26.614 1.00 0.00 C ATOM 503 CE2 TYR B 37 12.580 7.756 24.756 1.00 0.00 C ATOM 504 CZ TYR B 37 13.040 7.742 26.036 1.00 0.00 C ATOM 505 OH TYR B 37 12.944 8.882 26.772 1.00 0.00 O ATOM 0 H TYR B 37 14.253 1.981 22.369 1.00 0.00 H new ATOM 0 HA TYR B 37 15.233 4.764 22.795 1.00 0.00 H new ATOM 0 HB2 TYR B 37 12.641 4.189 22.872 1.00 0.00 H new ATOM 0 HB3 TYR B 37 13.034 3.286 24.321 1.00 0.00 H new ATOM 0 HD1 TYR B 37 14.122 4.545 26.270 1.00 0.00 H new ATOM 0 HD2 TYR B 37 12.324 6.533 22.958 1.00 0.00 H new ATOM 0 HE1 TYR B 37 13.944 6.671 27.634 1.00 0.00 H new ATOM 0 HE2 TYR B 37 12.149 8.652 24.334 1.00 0.00 H new ATOM 0 HH TYR B 37 12.532 9.587 26.230 1.00 0.00 H new ATOM 515 N VAL B 38 16.913 3.275 24.026 1.00 0.00 N ATOM 516 CA VAL B 38 17.857 2.749 24.998 1.00 0.00 C ATOM 517 C VAL B 38 18.477 3.910 25.779 1.00 0.00 C ATOM 518 O VAL B 38 18.744 4.970 25.216 1.00 0.00 O ATOM 519 CB VAL B 38 18.900 1.878 24.295 1.00 0.00 C ATOM 520 CG1 VAL B 38 19.975 1.410 25.278 1.00 0.00 C ATOM 521 CG2 VAL B 38 18.239 0.687 23.598 1.00 0.00 C ATOM 0 H VAL B 38 17.336 3.630 23.169 1.00 0.00 H new ATOM 0 HA VAL B 38 17.348 2.107 25.717 1.00 0.00 H new ATOM 0 HB VAL B 38 19.385 2.486 23.532 1.00 0.00 H new ATOM 0 HG11 VAL B 38 20.704 0.793 24.753 1.00 0.00 H new ATOM 0 HG12 VAL B 38 20.476 2.277 25.709 1.00 0.00 H new ATOM 0 HG13 VAL B 38 19.511 0.827 26.074 1.00 0.00 H new ATOM 0 HG21 VAL B 38 19.002 0.084 23.106 1.00 0.00 H new ATOM 0 HG22 VAL B 38 17.715 0.079 24.335 1.00 0.00 H new ATOM 0 HG23 VAL B 38 17.528 1.049 22.855 1.00 0.00 H new ATOM 531 N ARG B 39 18.687 3.669 27.065 1.00 0.00 N ATOM 532 CA ARG B 39 19.270 4.681 27.930 1.00 0.00 C ATOM 533 C ARG B 39 20.275 4.043 28.891 1.00 0.00 C ATOM 534 O ARG B 39 20.009 2.988 29.463 1.00 0.00 O ATOM 535 CB ARG B 39 18.190 5.403 28.739 1.00 0.00 C ATOM 536 CG ARG B 39 18.693 6.759 29.238 1.00 0.00 C ATOM 537 CD ARG B 39 17.598 7.502 30.004 1.00 0.00 C ATOM 538 NE ARG B 39 18.028 7.739 31.401 1.00 0.00 N ATOM 539 CZ ARG B 39 18.807 8.770 31.788 1.00 0.00 C ATOM 540 NH1 ARG B 39 19.249 9.672 30.886 1.00 0.00 N ATOM 541 NH2 ARG B 39 19.131 8.885 33.063 1.00 0.00 N ATOM 0 H ARG B 39 18.464 2.788 27.529 1.00 0.00 H new ATOM 0 HA ARG B 39 19.779 5.406 27.295 1.00 0.00 H new ATOM 0 HB2 ARG B 39 17.303 5.545 28.122 1.00 0.00 H new ATOM 0 HB3 ARG B 39 17.893 4.787 29.588 1.00 0.00 H new ATOM 0 HG2 ARG B 39 19.559 6.614 29.884 1.00 0.00 H new ATOM 0 HG3 ARG B 39 19.023 7.362 28.392 1.00 0.00 H new ATOM 0 HD2 ARG B 39 17.382 8.452 29.515 1.00 0.00 H new ATOM 0 HD3 ARG B 39 16.676 6.920 29.992 1.00 0.00 H new ATOM 0 HE ARG B 39 17.716 7.081 32.115 1.00 0.00 H new ATOM 0 HH11 ARG B 39 18.994 9.577 29.903 1.00 0.00 H new ATOM 0 HH12 ARG B 39 19.838 10.448 31.188 1.00 0.00 H new ATOM 0 HH21 ARG B 39 18.793 8.200 33.739 1.00 0.00 H new ATOM 0 HH22 ARG B 39 19.719 9.659 33.372 1.00 0.00 H new ATOM 554 N ILE B 40 21.411 4.710 29.037 1.00 0.00 N ATOM 555 CA ILE B 40 22.458 4.222 29.918 1.00 0.00 C ATOM 556 C ILE B 40 23.243 5.409 30.477 1.00 0.00 C ATOM 557 O ILE B 40 23.243 6.490 29.890 1.00 0.00 O ATOM 558 CB ILE B 40 23.330 3.193 29.195 1.00 0.00 C ATOM 559 CG1 ILE B 40 22.641 1.828 29.146 1.00 0.00 C ATOM 560 CG2 ILE B 40 24.720 3.112 29.828 1.00 0.00 C ATOM 561 CD1 ILE B 40 23.622 0.706 29.492 1.00 0.00 C ATOM 0 H ILE B 40 21.629 5.585 28.560 1.00 0.00 H new ATOM 0 HA ILE B 40 22.025 3.697 30.769 1.00 0.00 H new ATOM 0 HB ILE B 40 23.464 3.522 28.165 1.00 0.00 H new ATOM 0 HG12 ILE B 40 21.805 1.813 29.845 1.00 0.00 H new ATOM 0 HG13 ILE B 40 22.228 1.661 28.151 1.00 0.00 H new ATOM 0 HG21 ILE B 40 25.320 2.374 29.296 1.00 0.00 H new ATOM 0 HG22 ILE B 40 25.205 4.086 29.766 1.00 0.00 H new ATOM 0 HG23 ILE B 40 24.627 2.818 30.874 1.00 0.00 H new ATOM 0 HD11 ILE B 40 23.107 -0.254 29.450 1.00 0.00 H new ATOM 0 HD12 ILE B 40 24.444 0.708 28.776 1.00 0.00 H new ATOM 0 HD13 ILE B 40 24.015 0.863 30.497 1.00 0.00 H new ATOM 573 N ARG B 41 23.893 5.169 31.606 1.00 0.00 N ATOM 574 CA ARG B 41 24.681 6.205 32.252 1.00 0.00 C ATOM 575 C ARG B 41 23.836 7.464 32.457 1.00 0.00 C ATOM 576 O ARG B 41 23.266 7.666 33.528 1.00 0.00 O ATOM 577 CB ARG B 41 25.915 6.558 31.419 1.00 0.00 C ATOM 578 CG ARG B 41 26.946 5.428 31.460 1.00 0.00 C ATOM 579 CD ARG B 41 27.749 5.466 32.762 1.00 0.00 C ATOM 580 NE ARG B 41 28.907 6.376 32.616 1.00 0.00 N ATOM 581 CZ ARG B 41 29.935 6.439 33.488 1.00 0.00 C ATOM 582 NH1 ARG B 41 29.958 5.643 34.579 1.00 0.00 N ATOM 583 NH2 ARG B 41 30.918 7.290 33.260 1.00 0.00 N ATOM 0 H ARG B 41 23.890 4.271 32.090 1.00 0.00 H new ATOM 0 HA ARG B 41 25.007 5.820 33.218 1.00 0.00 H new ATOM 0 HB2 ARG B 41 25.619 6.748 30.387 1.00 0.00 H new ATOM 0 HB3 ARG B 41 26.362 7.477 31.797 1.00 0.00 H new ATOM 0 HG2 ARG B 41 26.441 4.466 31.368 1.00 0.00 H new ATOM 0 HG3 ARG B 41 27.622 5.516 30.609 1.00 0.00 H new ATOM 0 HD2 ARG B 41 27.113 5.802 33.581 1.00 0.00 H new ATOM 0 HD3 ARG B 41 28.093 4.464 33.016 1.00 0.00 H new ATOM 0 HE ARG B 41 28.929 6.994 31.805 1.00 0.00 H new ATOM 0 HH11 ARG B 41 29.195 4.988 34.749 1.00 0.00 H new ATOM 0 HH12 ARG B 41 30.739 5.697 35.233 1.00 0.00 H new ATOM 0 HH21 ARG B 41 30.894 7.888 32.434 1.00 0.00 H new ATOM 0 HH22 ARG B 41 31.702 7.349 33.910 1.00 0.00 H new ATOM 596 N GLY B 42 23.781 8.278 31.413 1.00 0.00 N ATOM 597 CA GLY B 42 23.015 9.512 31.466 1.00 0.00 C ATOM 598 C GLY B 42 22.737 10.044 30.059 1.00 0.00 C ATOM 599 O GLY B 42 22.562 11.247 29.870 1.00 0.00 O ATOM 0 H GLY B 42 24.254 8.107 30.526 1.00 0.00 H new ATOM 0 HA2 GLY B 42 22.073 9.338 31.986 1.00 0.00 H new ATOM 0 HA3 GLY B 42 23.562 10.260 32.040 1.00 0.00 H new ATOM 603 N VAL B 43 22.704 9.123 29.107 1.00 0.00 N ATOM 604 CA VAL B 43 22.449 9.484 27.723 1.00 0.00 C ATOM 605 C VAL B 43 21.361 8.572 27.154 1.00 0.00 C ATOM 606 O VAL B 43 21.498 7.350 27.173 1.00 0.00 O ATOM 607 CB VAL B 43 23.751 9.434 26.921 1.00 0.00 C ATOM 608 CG1 VAL B 43 23.734 10.456 25.783 1.00 0.00 C ATOM 609 CG2 VAL B 43 24.964 9.645 27.831 1.00 0.00 C ATOM 0 H VAL B 43 22.850 8.126 29.267 1.00 0.00 H new ATOM 0 HA VAL B 43 22.081 10.508 27.657 1.00 0.00 H new ATOM 0 HB VAL B 43 23.834 8.442 26.478 1.00 0.00 H new ATOM 0 HG11 VAL B 43 24.671 10.399 25.229 1.00 0.00 H new ATOM 0 HG12 VAL B 43 22.902 10.240 25.112 1.00 0.00 H new ATOM 0 HG13 VAL B 43 23.616 11.458 26.196 1.00 0.00 H new ATOM 0 HG21 VAL B 43 25.876 9.605 27.236 1.00 0.00 H new ATOM 0 HG22 VAL B 43 24.890 10.618 28.316 1.00 0.00 H new ATOM 0 HG23 VAL B 43 24.991 8.862 28.589 1.00 0.00 H new ATOM 619 N LEU B 44 20.304 9.202 26.661 1.00 0.00 N ATOM 620 CA LEU B 44 19.193 8.462 26.088 1.00 0.00 C ATOM 621 C LEU B 44 19.306 8.481 24.562 1.00 0.00 C ATOM 622 O LEU B 44 19.209 9.539 23.942 1.00 0.00 O ATOM 623 CB LEU B 44 17.861 9.003 26.612 1.00 0.00 C ATOM 624 CG LEU B 44 16.670 8.896 25.657 1.00 0.00 C ATOM 625 CD1 LEU B 44 16.424 7.442 25.250 1.00 0.00 C ATOM 626 CD2 LEU B 44 15.422 9.541 26.262 1.00 0.00 C ATOM 0 H LEU B 44 20.194 10.216 26.647 1.00 0.00 H new ATOM 0 HA LEU B 44 19.231 7.418 26.398 1.00 0.00 H new ATOM 0 HB2 LEU B 44 17.613 8.472 27.531 1.00 0.00 H new ATOM 0 HB3 LEU B 44 17.996 10.052 26.876 1.00 0.00 H new ATOM 0 HG LEU B 44 16.909 9.449 24.749 1.00 0.00 H new ATOM 0 HD11 LEU B 44 15.572 7.393 24.571 1.00 0.00 H new ATOM 0 HD12 LEU B 44 17.309 7.049 24.750 1.00 0.00 H new ATOM 0 HD13 LEU B 44 16.215 6.846 26.138 1.00 0.00 H new ATOM 0 HD21 LEU B 44 14.591 9.451 25.563 1.00 0.00 H new ATOM 0 HD22 LEU B 44 15.168 9.037 27.195 1.00 0.00 H new ATOM 0 HD23 LEU B 44 15.617 10.595 26.460 1.00 0.00 H new ATOM 638 N VAL B 45 19.510 7.298 24.001 1.00 0.00 N ATOM 639 CA VAL B 45 19.638 7.166 22.560 1.00 0.00 C ATOM 640 C VAL B 45 18.292 6.740 21.970 1.00 0.00 C ATOM 641 O VAL B 45 17.884 5.588 22.112 1.00 0.00 O ATOM 642 CB VAL B 45 20.772 6.196 22.222 1.00 0.00 C ATOM 643 CG1 VAL B 45 21.222 6.364 20.769 1.00 0.00 C ATOM 644 CG2 VAL B 45 21.948 6.372 23.184 1.00 0.00 C ATOM 0 H VAL B 45 19.590 6.423 24.518 1.00 0.00 H new ATOM 0 HA VAL B 45 19.902 8.123 22.111 1.00 0.00 H new ATOM 0 HB VAL B 45 20.392 5.181 22.340 1.00 0.00 H new ATOM 0 HG11 VAL B 45 22.029 5.663 20.555 1.00 0.00 H new ATOM 0 HG12 VAL B 45 20.382 6.166 20.103 1.00 0.00 H new ATOM 0 HG13 VAL B 45 21.576 7.383 20.613 1.00 0.00 H new ATOM 0 HG21 VAL B 45 22.740 5.671 22.922 1.00 0.00 H new ATOM 0 HG22 VAL B 45 22.327 7.391 23.113 1.00 0.00 H new ATOM 0 HG23 VAL B 45 21.616 6.179 24.204 1.00 0.00 H new ATOM 654 N ARG B 46 17.639 7.692 21.320 1.00 0.00 N ATOM 655 CA ARG B 46 16.348 7.430 20.707 1.00 0.00 C ATOM 656 C ARG B 46 16.473 7.431 19.183 1.00 0.00 C ATOM 657 O ARG B 46 16.752 8.466 18.579 1.00 0.00 O ATOM 658 CB ARG B 46 15.316 8.480 21.127 1.00 0.00 C ATOM 659 CG ARG B 46 15.304 8.659 22.647 1.00 0.00 C ATOM 660 CD ARG B 46 14.555 9.933 23.043 1.00 0.00 C ATOM 661 NE ARG B 46 15.488 10.894 23.671 1.00 0.00 N ATOM 662 CZ ARG B 46 15.111 11.859 24.537 1.00 0.00 C ATOM 663 NH1 ARG B 46 13.814 11.999 24.885 1.00 0.00 N ATOM 664 NH2 ARG B 46 16.030 12.663 25.038 1.00 0.00 N ATOM 0 H ARG B 46 17.980 8.646 21.204 1.00 0.00 H new ATOM 0 HA ARG B 46 16.013 6.450 21.047 1.00 0.00 H new ATOM 0 HB2 ARG B 46 15.544 9.432 20.647 1.00 0.00 H new ATOM 0 HB3 ARG B 46 14.326 8.179 20.785 1.00 0.00 H new ATOM 0 HG2 ARG B 46 14.832 7.795 23.115 1.00 0.00 H new ATOM 0 HG3 ARG B 46 16.327 8.704 23.020 1.00 0.00 H new ATOM 0 HD2 ARG B 46 14.095 10.382 22.163 1.00 0.00 H new ATOM 0 HD3 ARG B 46 13.749 9.690 23.736 1.00 0.00 H new ATOM 0 HE ARG B 46 16.478 10.823 23.435 1.00 0.00 H new ATOM 0 HH11 ARG B 46 13.110 11.373 24.493 1.00 0.00 H new ATOM 0 HH12 ARG B 46 13.538 12.731 25.540 1.00 0.00 H new ATOM 0 HH21 ARG B 46 17.008 12.550 24.770 1.00 0.00 H new ATOM 0 HH22 ARG B 46 15.763 13.397 25.693 1.00 0.00 H new ATOM 677 N TYR B 47 16.262 6.258 18.603 1.00 0.00 N ATOM 678 CA TYR B 47 16.348 6.110 17.160 1.00 0.00 C ATOM 679 C TYR B 47 14.956 6.109 16.525 1.00 0.00 C ATOM 680 O TYR B 47 14.042 5.454 17.024 1.00 0.00 O ATOM 681 CB TYR B 47 17.008 4.752 16.914 1.00 0.00 C ATOM 682 CG TYR B 47 17.184 4.404 15.435 1.00 0.00 C ATOM 683 CD1 TYR B 47 17.354 5.410 14.505 1.00 0.00 C ATOM 684 CD2 TYR B 47 17.173 3.085 15.030 1.00 0.00 C ATOM 685 CE1 TYR B 47 17.519 5.083 13.113 1.00 0.00 C ATOM 686 CE2 TYR B 47 17.339 2.758 13.638 1.00 0.00 C ATOM 687 CZ TYR B 47 17.504 3.773 12.748 1.00 0.00 C ATOM 688 OH TYR B 47 17.660 3.464 11.432 1.00 0.00 O ATOM 0 H TYR B 47 16.032 5.401 19.107 1.00 0.00 H new ATOM 0 HA TYR B 47 16.911 6.934 16.723 1.00 0.00 H new ATOM 0 HB2 TYR B 47 17.985 4.741 17.398 1.00 0.00 H new ATOM 0 HB3 TYR B 47 16.408 3.976 17.390 1.00 0.00 H new ATOM 0 HD1 TYR B 47 17.363 6.442 14.822 1.00 0.00 H new ATOM 0 HD2 TYR B 47 17.040 2.298 15.757 1.00 0.00 H new ATOM 0 HE1 TYR B 47 17.652 5.860 12.375 1.00 0.00 H new ATOM 0 HE2 TYR B 47 17.333 1.730 13.308 1.00 0.00 H new ATOM 0 HH TYR B 47 17.868 2.510 11.342 1.00 0.00 H new ATOM 698 N ARG B 48 14.838 6.852 15.434 1.00 0.00 N ATOM 699 CA ARG B 48 13.573 6.945 14.726 1.00 0.00 C ATOM 700 C ARG B 48 13.816 7.192 13.235 1.00 0.00 C ATOM 701 O ARG B 48 14.389 8.212 12.857 1.00 0.00 O ATOM 702 CB ARG B 48 12.709 8.076 15.288 1.00 0.00 C ATOM 703 CG ARG B 48 13.572 9.263 15.719 1.00 0.00 C ATOM 704 CD ARG B 48 12.989 10.580 15.202 1.00 0.00 C ATOM 705 NE ARG B 48 13.086 11.622 16.249 1.00 0.00 N ATOM 706 CZ ARG B 48 12.707 12.906 16.076 1.00 0.00 C ATOM 707 NH1 ARG B 48 12.203 13.319 14.894 1.00 0.00 N ATOM 708 NH2 ARG B 48 12.838 13.753 17.081 1.00 0.00 N ATOM 0 H ARG B 48 15.598 7.395 15.023 1.00 0.00 H new ATOM 0 HA ARG B 48 13.048 6.000 14.861 1.00 0.00 H new ATOM 0 HB2 ARG B 48 11.991 8.399 14.534 1.00 0.00 H new ATOM 0 HB3 ARG B 48 12.135 7.711 16.140 1.00 0.00 H new ATOM 0 HG2 ARG B 48 13.639 9.293 16.807 1.00 0.00 H new ATOM 0 HG3 ARG B 48 14.586 9.136 15.340 1.00 0.00 H new ATOM 0 HD2 ARG B 48 13.526 10.899 14.309 1.00 0.00 H new ATOM 0 HD3 ARG B 48 11.947 10.438 14.914 1.00 0.00 H new ATOM 0 HE ARG B 48 13.463 11.353 17.158 1.00 0.00 H new ATOM 0 HH11 ARG B 48 12.106 12.659 14.122 1.00 0.00 H new ATOM 0 HH12 ARG B 48 11.919 14.291 14.772 1.00 0.00 H new ATOM 0 HH21 ARG B 48 13.221 13.433 17.971 1.00 0.00 H new ATOM 0 HH22 ARG B 48 12.557 14.727 16.967 1.00 0.00 H new ATOM 721 N ARG B 49 13.368 6.240 12.430 1.00 0.00 N ATOM 722 CA ARG B 49 13.530 6.341 10.990 1.00 0.00 C ATOM 723 C ARG B 49 12.632 5.324 10.282 1.00 0.00 C ATOM 724 O ARG B 49 12.192 4.350 10.891 1.00 0.00 O ATOM 725 CB ARG B 49 14.984 6.099 10.580 1.00 0.00 C ATOM 726 CG ARG B 49 15.282 6.728 9.218 1.00 0.00 C ATOM 727 CD ARG B 49 14.669 8.126 9.113 1.00 0.00 C ATOM 728 NE ARG B 49 14.952 8.896 10.344 1.00 0.00 N ATOM 729 CZ ARG B 49 14.251 9.982 10.736 1.00 0.00 C ATOM 730 NH1 ARG B 49 13.218 10.435 9.994 1.00 0.00 N ATOM 731 NH2 ARG B 49 14.592 10.594 11.855 1.00 0.00 N ATOM 0 H ARG B 49 12.893 5.395 12.748 1.00 0.00 H new ATOM 0 HA ARG B 49 13.245 7.351 10.695 1.00 0.00 H new ATOM 0 HB2 ARG B 49 15.652 6.518 11.332 1.00 0.00 H new ATOM 0 HB3 ARG B 49 15.181 5.028 10.541 1.00 0.00 H new ATOM 0 HG2 ARG B 49 16.360 6.788 9.069 1.00 0.00 H new ATOM 0 HG3 ARG B 49 14.886 6.093 8.426 1.00 0.00 H new ATOM 0 HD2 ARG B 49 15.077 8.647 8.247 1.00 0.00 H new ATOM 0 HD3 ARG B 49 13.592 8.050 8.961 1.00 0.00 H new ATOM 0 HE ARG B 49 15.725 8.587 10.934 1.00 0.00 H new ATOM 0 HH11 ARG B 49 12.962 9.956 9.130 1.00 0.00 H new ATOM 0 HH12 ARG B 49 12.694 11.256 10.297 1.00 0.00 H new ATOM 0 HH21 ARG B 49 15.374 10.245 12.409 1.00 0.00 H new ATOM 0 HH22 ARG B 49 14.073 11.415 12.165 1.00 0.00 H new ATOM 744 N CYS B 50 12.388 5.585 9.006 1.00 0.00 N ATOM 745 CA CYS B 50 11.551 4.704 8.209 1.00 0.00 C ATOM 746 C CYS B 50 12.004 4.800 6.751 1.00 0.00 C ATOM 747 O CYS B 50 12.430 5.861 6.298 1.00 0.00 O ATOM 748 CB CYS B 50 10.066 5.038 8.368 1.00 0.00 C ATOM 749 SG CYS B 50 9.400 4.791 10.054 1.00 0.00 S ATOM 0 H CYS B 50 12.755 6.394 8.504 1.00 0.00 H new ATOM 0 HA CYS B 50 11.665 3.677 8.557 1.00 0.00 H new ATOM 0 HB2 CYS B 50 9.909 6.077 8.079 1.00 0.00 H new ATOM 0 HB3 CYS B 50 9.493 4.424 7.673 1.00 0.00 H new ATOM 754 N TRP B 51 11.898 3.676 6.057 1.00 0.00 N ATOM 755 CA TRP B 51 12.292 3.620 4.659 1.00 0.00 C ATOM 756 C TRP B 51 11.157 2.958 3.875 1.00 0.00 C ATOM 757 O TRP B 51 9.983 3.201 4.150 1.00 0.00 O ATOM 758 CB TRP B 51 13.632 2.899 4.496 1.00 0.00 C ATOM 759 CG TRP B 51 13.984 2.562 3.046 1.00 0.00 C ATOM 760 CD1 TRP B 51 14.920 3.126 2.271 1.00 0.00 C ATOM 761 CD2 TRP B 51 13.362 1.552 2.223 1.00 0.00 C ATOM 762 NE1 TRP B 51 14.948 2.557 1.014 1.00 0.00 N ATOM 763 CE2 TRP B 51 13.970 1.569 0.984 1.00 0.00 C ATOM 764 CE3 TRP B 51 12.321 0.654 2.515 1.00 0.00 C ATOM 765 CZ2 TRP B 51 13.607 0.711 -0.060 1.00 0.00 C ATOM 766 CZ3 TRP B 51 11.969 -0.197 1.461 1.00 0.00 C ATOM 767 CH2 TRP B 51 12.571 -0.192 0.208 1.00 0.00 C ATOM 0 H TRP B 51 11.545 2.797 6.436 1.00 0.00 H new ATOM 0 HA TRP B 51 12.451 4.622 4.262 1.00 0.00 H new ATOM 0 HB2 TRP B 51 14.422 3.522 4.916 1.00 0.00 H new ATOM 0 HB3 TRP B 51 13.610 1.977 5.078 1.00 0.00 H new ATOM 0 HD1 TRP B 51 15.571 3.926 2.590 1.00 0.00 H new ATOM 0 HE1 TRP B 51 15.571 2.814 0.248 1.00 0.00 H new ATOM 0 HE3 TRP B 51 11.831 0.623 3.477 1.00 0.00 H new ATOM 0 HZ2 TRP B 51 14.099 0.744 -1.021 1.00 0.00 H new ATOM 0 HZ3 TRP B 51 11.174 -0.907 1.633 1.00 0.00 H new ATOM 0 HH2 TRP B 51 12.241 -0.881 -0.555 1.00 0.00 H new