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 15:sc= -2.56! 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= -3.06! USER MOD Single : B 47 TYR OH : rot 180:sc= -0.144 USER MOD ----------------------------------------------------------------- ATOM 24 N TRP A 2 6.476 -3.950 4.106 1.00 0.00 N ATOM 25 CA TRP A 2 7.151 -2.984 4.956 1.00 0.00 C ATOM 26 C TRP A 2 7.194 -3.552 6.376 1.00 0.00 C ATOM 27 O TRP A 2 6.213 -4.125 6.849 1.00 0.00 O ATOM 28 CB TRP A 2 6.471 -1.616 4.880 1.00 0.00 C ATOM 29 CG TRP A 2 4.949 -1.668 5.035 1.00 0.00 C ATOM 30 CD1 TRP A 2 4.042 -2.074 4.137 1.00 0.00 C ATOM 31 CD2 TRP A 2 4.190 -1.284 6.201 1.00 0.00 C ATOM 32 NE1 TRP A 2 2.759 -1.979 4.636 1.00 0.00 N ATOM 33 CE2 TRP A 2 2.852 -1.483 5.931 1.00 0.00 C ATOM 34 CE3 TRP A 2 4.621 -0.784 7.442 1.00 0.00 C ATOM 35 CZ2 TRP A 2 1.835 -1.209 6.853 1.00 0.00 C ATOM 36 CZ3 TRP A 2 3.592 -0.515 8.353 1.00 0.00 C ATOM 37 CH2 TRP A 2 2.240 -0.710 8.096 1.00 0.00 C ATOM 0 HA TRP A 2 8.173 -2.820 4.616 1.00 0.00 H new ATOM 0 HB2 TRP A 2 6.883 -0.973 5.658 1.00 0.00 H new ATOM 0 HB3 TRP A 2 6.713 -1.154 3.923 1.00 0.00 H new ATOM 0 HD1 TRP A 2 4.284 -2.431 3.147 1.00 0.00 H new ATOM 0 HE1 TRP A 2 1.900 -2.227 4.145 1.00 0.00 H new ATOM 0 HE3 TRP A 2 5.663 -0.620 7.674 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 0.794 -1.374 6.618 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 3.868 -0.129 9.323 1.00 0.00 H new ATOM 0 HH2 TRP A 2 1.505 -0.477 8.852 1.00 0.00 H new ATOM 48 N CYS A 3 8.340 -3.374 7.016 1.00 0.00 N ATOM 49 CA CYS A 3 8.523 -3.861 8.373 1.00 0.00 C ATOM 50 C CYS A 3 9.054 -2.710 9.230 1.00 0.00 C ATOM 51 O CYS A 3 9.571 -1.727 8.702 1.00 0.00 O ATOM 52 CB CYS A 3 9.449 -5.079 8.416 1.00 0.00 C ATOM 53 SG CYS A 3 8.601 -6.693 8.260 1.00 0.00 S ATOM 0 H CYS A 3 9.151 -2.899 6.620 1.00 0.00 H new ATOM 0 HA CYS A 3 7.567 -4.198 8.773 1.00 0.00 H new ATOM 0 HB2 CYS A 3 10.181 -4.990 7.613 1.00 0.00 H new ATOM 0 HB3 CYS A 3 10.002 -5.064 9.355 1.00 0.00 H new ATOM 58 N VAL A 4 8.909 -2.872 10.537 1.00 0.00 N ATOM 59 CA VAL A 4 9.368 -1.858 11.471 1.00 0.00 C ATOM 60 C VAL A 4 9.820 -2.534 12.768 1.00 0.00 C ATOM 61 O VAL A 4 9.022 -3.177 13.447 1.00 0.00 O ATOM 62 CB VAL A 4 8.270 -0.815 11.692 1.00 0.00 C ATOM 63 CG1 VAL A 4 7.570 -0.469 10.376 1.00 0.00 C ATOM 64 CG2 VAL A 4 7.263 -1.292 12.740 1.00 0.00 C ATOM 0 H VAL A 4 8.480 -3.690 10.971 1.00 0.00 H new ATOM 0 HA VAL A 4 10.227 -1.325 11.065 1.00 0.00 H new ATOM 0 HB VAL A 4 8.741 0.092 12.070 1.00 0.00 H new ATOM 0 HG11 VAL A 4 6.794 0.274 10.561 1.00 0.00 H new ATOM 0 HG12 VAL A 4 8.298 -0.066 9.672 1.00 0.00 H new ATOM 0 HG13 VAL A 4 7.118 -1.368 9.957 1.00 0.00 H new ATOM 0 HG21 VAL A 4 6.494 -0.532 12.878 1.00 0.00 H new ATOM 0 HG22 VAL A 4 6.800 -2.220 12.404 1.00 0.00 H new ATOM 0 HG23 VAL A 4 7.776 -1.464 13.686 1.00 0.00 H new ATOM 74 N TYR A 5 11.098 -2.363 13.071 1.00 0.00 N ATOM 75 CA TYR A 5 11.666 -2.948 14.274 1.00 0.00 C ATOM 76 C TYR A 5 11.768 -1.910 15.393 1.00 0.00 C ATOM 77 O TYR A 5 11.753 -0.708 15.133 1.00 0.00 O ATOM 78 CB TYR A 5 13.074 -3.411 13.893 1.00 0.00 C ATOM 79 CG TYR A 5 13.117 -4.780 13.212 1.00 0.00 C ATOM 80 CD1 TYR A 5 12.331 -5.811 13.685 1.00 0.00 C ATOM 81 CD2 TYR A 5 13.941 -4.983 12.123 1.00 0.00 C ATOM 82 CE1 TYR A 5 12.371 -7.100 13.043 1.00 0.00 C ATOM 83 CE2 TYR A 5 13.981 -6.272 11.482 1.00 0.00 C ATOM 84 CZ TYR A 5 13.194 -7.266 11.973 1.00 0.00 C ATOM 85 OH TYR A 5 13.232 -8.483 11.367 1.00 0.00 O ATOM 0 H TYR A 5 11.756 -1.828 12.505 1.00 0.00 H new ATOM 0 HA TYR A 5 11.041 -3.764 14.636 1.00 0.00 H new ATOM 0 HB2 TYR A 5 13.521 -2.672 13.228 1.00 0.00 H new ATOM 0 HB3 TYR A 5 13.690 -3.444 14.792 1.00 0.00 H new ATOM 0 HD1 TYR A 5 11.686 -5.652 14.536 1.00 0.00 H new ATOM 0 HD2 TYR A 5 14.555 -4.176 11.752 1.00 0.00 H new ATOM 0 HE1 TYR A 5 11.762 -7.916 13.403 1.00 0.00 H new ATOM 0 HE2 TYR A 5 14.622 -6.445 10.630 1.00 0.00 H new ATOM 0 HH TYR A 5 13.862 -8.455 10.617 1.00 0.00 H new ATOM 95 N ALA A 6 11.870 -2.413 16.615 1.00 0.00 N ATOM 96 CA ALA A 6 11.974 -1.544 17.775 1.00 0.00 C ATOM 97 C ALA A 6 12.780 -2.251 18.866 1.00 0.00 C ATOM 98 O ALA A 6 12.716 -3.473 18.997 1.00 0.00 O ATOM 99 CB ALA A 6 10.573 -1.151 18.247 1.00 0.00 C ATOM 0 H ALA A 6 11.883 -3.411 16.827 1.00 0.00 H new ATOM 0 HA ALA A 6 12.501 -0.625 17.519 1.00 0.00 H new ATOM 0 HB1 ALA A 6 10.652 -0.499 19.117 1.00 0.00 H new ATOM 0 HB2 ALA A 6 10.053 -0.626 17.446 1.00 0.00 H new ATOM 0 HB3 ALA A 6 10.014 -2.048 18.515 1.00 0.00 H new ATOM 105 N TYR A 7 13.520 -1.454 19.622 1.00 0.00 N ATOM 106 CA TYR A 7 14.338 -1.989 20.698 1.00 0.00 C ATOM 107 C TYR A 7 14.473 -0.977 21.838 1.00 0.00 C ATOM 108 O TYR A 7 15.231 -0.014 21.731 1.00 0.00 O ATOM 109 CB TYR A 7 15.719 -2.244 20.091 1.00 0.00 C ATOM 110 CG TYR A 7 16.729 -2.839 21.073 1.00 0.00 C ATOM 111 CD1 TYR A 7 17.394 -2.019 21.961 1.00 0.00 C ATOM 112 CD2 TYR A 7 16.976 -4.197 21.071 1.00 0.00 C ATOM 113 CE1 TYR A 7 18.346 -2.579 22.886 1.00 0.00 C ATOM 114 CE2 TYR A 7 17.927 -4.758 21.995 1.00 0.00 C ATOM 115 CZ TYR A 7 18.565 -3.921 22.857 1.00 0.00 C ATOM 116 OH TYR A 7 19.463 -4.450 23.730 1.00 0.00 O ATOM 0 H TYR A 7 13.571 -0.441 19.511 1.00 0.00 H new ATOM 0 HA TYR A 7 13.889 -2.893 21.109 1.00 0.00 H new ATOM 0 HB2 TYR A 7 15.612 -2.919 19.242 1.00 0.00 H new ATOM 0 HB3 TYR A 7 16.114 -1.305 19.704 1.00 0.00 H new ATOM 0 HD1 TYR A 7 17.201 -0.956 21.963 1.00 0.00 H new ATOM 0 HD2 TYR A 7 16.456 -4.839 20.376 1.00 0.00 H new ATOM 0 HE1 TYR A 7 18.873 -1.948 23.586 1.00 0.00 H new ATOM 0 HE2 TYR A 7 18.129 -5.819 22.004 1.00 0.00 H new ATOM 0 HH TYR A 7 19.661 -3.796 24.432 1.00 0.00 H new ATOM 126 N VAL A 8 13.728 -1.231 22.903 1.00 0.00 N ATOM 127 CA VAL A 8 13.755 -0.355 24.062 1.00 0.00 C ATOM 128 C VAL A 8 14.590 -1.005 25.168 1.00 0.00 C ATOM 129 O VAL A 8 14.565 -2.224 25.334 1.00 0.00 O ATOM 130 CB VAL A 8 12.328 -0.028 24.504 1.00 0.00 C ATOM 131 CG1 VAL A 8 12.327 0.741 25.828 1.00 0.00 C ATOM 132 CG2 VAL A 8 11.582 0.750 23.418 1.00 0.00 C ATOM 0 H VAL A 8 13.101 -2.031 22.988 1.00 0.00 H new ATOM 0 HA VAL A 8 14.229 0.594 23.812 1.00 0.00 H new ATOM 0 HB VAL A 8 11.802 -0.970 24.662 1.00 0.00 H new ATOM 0 HG11 VAL A 8 11.300 0.961 26.120 1.00 0.00 H new ATOM 0 HG12 VAL A 8 12.802 0.136 26.600 1.00 0.00 H new ATOM 0 HG13 VAL A 8 12.878 1.674 25.707 1.00 0.00 H new ATOM 0 HG21 VAL A 8 10.570 0.970 23.758 1.00 0.00 H new ATOM 0 HG22 VAL A 8 12.107 1.683 23.214 1.00 0.00 H new ATOM 0 HG23 VAL A 8 11.537 0.152 22.508 1.00 0.00 H new ATOM 142 N ARG A 9 15.309 -0.163 25.895 1.00 0.00 N ATOM 143 CA ARG A 9 16.149 -0.641 26.980 1.00 0.00 C ATOM 144 C ARG A 9 16.348 0.462 28.022 1.00 0.00 C ATOM 145 O ARG A 9 17.021 1.457 27.757 1.00 0.00 O ATOM 146 CB ARG A 9 17.514 -1.094 26.461 1.00 0.00 C ATOM 147 CG ARG A 9 18.574 -1.016 27.562 1.00 0.00 C ATOM 148 CD ARG A 9 19.745 -1.955 27.264 1.00 0.00 C ATOM 149 NE ARG A 9 21.025 -1.227 27.406 1.00 0.00 N ATOM 150 CZ ARG A 9 21.714 -1.124 28.562 1.00 0.00 C ATOM 151 NH1 ARG A 9 21.249 -1.702 29.690 1.00 0.00 N ATOM 152 NH2 ARG A 9 22.848 -0.449 28.574 1.00 0.00 N ATOM 0 H ARG A 9 15.327 0.847 25.754 1.00 0.00 H new ATOM 0 HA ARG A 9 15.646 -1.493 27.438 1.00 0.00 H new ATOM 0 HB2 ARG A 9 17.445 -2.117 26.090 1.00 0.00 H new ATOM 0 HB3 ARG A 9 17.812 -0.469 25.619 1.00 0.00 H new ATOM 0 HG2 ARG A 9 18.938 0.008 27.650 1.00 0.00 H new ATOM 0 HG3 ARG A 9 18.127 -1.279 28.521 1.00 0.00 H new ATOM 0 HD2 ARG A 9 19.723 -2.805 27.946 1.00 0.00 H new ATOM 0 HD3 ARG A 9 19.654 -2.354 26.254 1.00 0.00 H new ATOM 0 HE ARG A 9 21.411 -0.774 26.578 1.00 0.00 H new ATOM 0 HH11 ARG A 9 20.371 -2.221 29.673 1.00 0.00 H new ATOM 0 HH12 ARG A 9 21.776 -1.620 30.560 1.00 0.00 H new ATOM 0 HH21 ARG A 9 23.192 -0.014 27.718 1.00 0.00 H new ATOM 0 HH22 ARG A 9 23.381 -0.362 29.440 1.00 0.00 H new ATOM 165 N ILE A 10 15.750 0.248 29.185 1.00 0.00 N ATOM 166 CA ILE A 10 15.853 1.211 30.268 1.00 0.00 C ATOM 167 C ILE A 10 15.991 0.466 31.597 1.00 0.00 C ATOM 168 O ILE A 10 15.449 -0.627 31.759 1.00 0.00 O ATOM 169 CB ILE A 10 14.677 2.188 30.230 1.00 0.00 C ATOM 170 CG1 ILE A 10 14.140 2.345 28.806 1.00 0.00 C ATOM 171 CG2 ILE A 10 15.061 3.534 30.849 1.00 0.00 C ATOM 172 CD1 ILE A 10 13.107 3.471 28.730 1.00 0.00 C ATOM 0 H ILE A 10 15.192 -0.578 29.401 1.00 0.00 H new ATOM 0 HA ILE A 10 16.748 1.821 30.150 1.00 0.00 H new ATOM 0 HB ILE A 10 13.870 1.774 30.835 1.00 0.00 H new ATOM 0 HG12 ILE A 10 14.964 2.556 28.124 1.00 0.00 H new ATOM 0 HG13 ILE A 10 13.687 1.409 28.479 1.00 0.00 H new ATOM 0 HG21 ILE A 10 14.207 4.210 30.809 1.00 0.00 H new ATOM 0 HG22 ILE A 10 15.358 3.386 31.887 1.00 0.00 H new ATOM 0 HG23 ILE A 10 15.892 3.967 30.292 1.00 0.00 H new ATOM 0 HD11 ILE A 10 12.742 3.561 27.707 1.00 0.00 H new ATOM 0 HD12 ILE A 10 12.273 3.245 29.395 1.00 0.00 H new ATOM 0 HD13 ILE A 10 13.569 4.410 29.034 1.00 0.00 H new ATOM 184 N ARG A 11 16.718 1.086 32.514 1.00 0.00 N ATOM 185 CA ARG A 11 16.933 0.494 33.824 1.00 0.00 C ATOM 186 C ARG A 11 17.628 -0.862 33.686 1.00 0.00 C ATOM 187 O ARG A 11 18.843 -0.961 33.855 1.00 0.00 O ATOM 188 CB ARG A 11 15.610 0.308 34.569 1.00 0.00 C ATOM 189 CG ARG A 11 14.938 1.656 34.839 1.00 0.00 C ATOM 190 CD ARG A 11 15.973 2.781 34.903 1.00 0.00 C ATOM 191 NE ARG A 11 15.321 4.047 35.305 1.00 0.00 N ATOM 192 CZ ARG A 11 15.954 5.237 35.373 1.00 0.00 C ATOM 193 NH1 ARG A 11 17.266 5.334 35.066 1.00 0.00 N ATOM 194 NH2 ARG A 11 15.273 6.305 35.744 1.00 0.00 N ATOM 0 H ARG A 11 17.166 1.992 32.376 1.00 0.00 H new ATOM 0 HA ARG A 11 17.565 1.174 34.395 1.00 0.00 H new ATOM 0 HB2 ARG A 11 14.943 -0.323 33.981 1.00 0.00 H new ATOM 0 HB3 ARG A 11 15.789 -0.208 35.512 1.00 0.00 H new ATOM 0 HG2 ARG A 11 14.213 1.869 34.054 1.00 0.00 H new ATOM 0 HG3 ARG A 11 14.387 1.610 35.778 1.00 0.00 H new ATOM 0 HD2 ARG A 11 16.757 2.524 35.615 1.00 0.00 H new ATOM 0 HD3 ARG A 11 16.452 2.902 33.931 1.00 0.00 H new ATOM 0 HE ARG A 11 14.330 4.019 35.546 1.00 0.00 H new ATOM 0 HH11 ARG A 11 17.786 4.504 34.780 1.00 0.00 H new ATOM 0 HH12 ARG A 11 17.737 6.237 35.120 1.00 0.00 H new ATOM 0 HH21 ARG A 11 14.283 6.224 35.974 1.00 0.00 H new ATOM 0 HH22 ARG A 11 15.737 7.212 35.800 1.00 0.00 H new ATOM 207 N GLY A 12 16.828 -1.873 33.381 1.00 0.00 N ATOM 208 CA GLY A 12 17.351 -3.219 33.219 1.00 0.00 C ATOM 209 C GLY A 12 16.328 -4.125 32.532 1.00 0.00 C ATOM 210 O GLY A 12 16.327 -5.337 32.741 1.00 0.00 O ATOM 0 H GLY A 12 15.821 -1.787 33.242 1.00 0.00 H new ATOM 0 HA2 GLY A 12 18.268 -3.188 32.631 1.00 0.00 H new ATOM 0 HA3 GLY A 12 17.611 -3.632 34.194 1.00 0.00 H new ATOM 214 N VAL A 13 15.481 -3.503 31.724 1.00 0.00 N ATOM 215 CA VAL A 13 14.455 -4.238 31.005 1.00 0.00 C ATOM 216 C VAL A 13 14.616 -3.991 29.503 1.00 0.00 C ATOM 217 O VAL A 13 14.591 -2.847 29.052 1.00 0.00 O ATOM 218 CB VAL A 13 13.070 -3.853 31.529 1.00 0.00 C ATOM 219 CG1 VAL A 13 11.981 -4.712 30.883 1.00 0.00 C ATOM 220 CG2 VAL A 13 13.015 -3.954 33.055 1.00 0.00 C ATOM 0 H VAL A 13 15.485 -2.498 31.552 1.00 0.00 H new ATOM 0 HA VAL A 13 14.564 -5.309 31.173 1.00 0.00 H new ATOM 0 HB VAL A 13 12.884 -2.815 31.254 1.00 0.00 H new ATOM 0 HG11 VAL A 13 11.007 -4.418 31.273 1.00 0.00 H new ATOM 0 HG12 VAL A 13 11.998 -4.569 29.803 1.00 0.00 H new ATOM 0 HG13 VAL A 13 12.162 -5.762 31.113 1.00 0.00 H new ATOM 0 HG21 VAL A 13 12.020 -3.675 33.402 1.00 0.00 H new ATOM 0 HG22 VAL A 13 13.232 -4.978 33.360 1.00 0.00 H new ATOM 0 HG23 VAL A 13 13.753 -3.281 33.491 1.00 0.00 H new ATOM 230 N LEU A 14 14.776 -5.083 28.770 1.00 0.00 N ATOM 231 CA LEU A 14 14.941 -5.000 27.329 1.00 0.00 C ATOM 232 C LEU A 14 13.618 -5.357 26.648 1.00 0.00 C ATOM 233 O LEU A 14 13.166 -6.499 26.721 1.00 0.00 O ATOM 234 CB LEU A 14 16.119 -5.862 26.873 1.00 0.00 C ATOM 235 CG LEU A 14 16.393 -5.883 25.368 1.00 0.00 C ATOM 236 CD1 LEU A 14 15.889 -4.601 24.701 1.00 0.00 C ATOM 237 CD2 LEU A 14 17.875 -6.134 25.083 1.00 0.00 C ATOM 0 H LEU A 14 14.795 -6.030 29.147 1.00 0.00 H new ATOM 0 HA LEU A 14 15.189 -3.981 27.032 1.00 0.00 H new ATOM 0 HB2 LEU A 14 17.018 -5.512 27.381 1.00 0.00 H new ATOM 0 HB3 LEU A 14 15.944 -6.886 27.204 1.00 0.00 H new ATOM 0 HG LEU A 14 15.837 -6.713 24.931 1.00 0.00 H new ATOM 0 HD11 LEU A 14 16.096 -4.642 23.632 1.00 0.00 H new ATOM 0 HD12 LEU A 14 14.815 -4.507 24.859 1.00 0.00 H new ATOM 0 HD13 LEU A 14 16.397 -3.740 25.137 1.00 0.00 H new ATOM 0 HD21 LEU A 14 18.042 -6.144 24.006 1.00 0.00 H new ATOM 0 HD22 LEU A 14 18.472 -5.342 25.535 1.00 0.00 H new ATOM 0 HD23 LEU A 14 18.169 -7.095 25.505 1.00 0.00 H new ATOM 249 N VAL A 15 13.034 -4.359 26.001 1.00 0.00 N ATOM 250 CA VAL A 15 11.772 -4.553 25.307 1.00 0.00 C ATOM 251 C VAL A 15 11.999 -4.427 23.799 1.00 0.00 C ATOM 252 O VAL A 15 11.925 -3.330 23.247 1.00 0.00 O ATOM 253 CB VAL A 15 10.726 -3.571 25.839 1.00 0.00 C ATOM 254 CG1 VAL A 15 9.311 -4.034 25.486 1.00 0.00 C ATOM 255 CG2 VAL A 15 10.878 -3.372 27.348 1.00 0.00 C ATOM 0 H VAL A 15 13.412 -3.413 25.943 1.00 0.00 H new ATOM 0 HA VAL A 15 11.383 -5.554 25.494 1.00 0.00 H new ATOM 0 HB VAL A 15 10.894 -2.608 25.356 1.00 0.00 H new ATOM 0 HG11 VAL A 15 8.586 -3.319 25.875 1.00 0.00 H new ATOM 0 HG12 VAL A 15 9.209 -4.100 24.403 1.00 0.00 H new ATOM 0 HG13 VAL A 15 9.128 -5.013 25.928 1.00 0.00 H new ATOM 0 HG21 VAL A 15 10.123 -2.670 27.700 1.00 0.00 H new ATOM 0 HG22 VAL A 15 10.750 -4.328 27.856 1.00 0.00 H new ATOM 0 HG23 VAL A 15 11.870 -2.976 27.565 1.00 0.00 H new ATOM 265 N ARG A 16 12.272 -5.564 23.177 1.00 0.00 N ATOM 266 CA ARG A 16 12.510 -5.594 21.744 1.00 0.00 C ATOM 267 C ARG A 16 11.206 -5.872 20.994 1.00 0.00 C ATOM 268 O ARG A 16 10.619 -6.944 21.138 1.00 0.00 O ATOM 269 CB ARG A 16 13.539 -6.666 21.379 1.00 0.00 C ATOM 270 CG ARG A 16 14.854 -6.441 22.127 1.00 0.00 C ATOM 271 CD ARG A 16 15.933 -7.413 21.644 1.00 0.00 C ATOM 272 NE ARG A 16 16.271 -7.132 20.230 1.00 0.00 N ATOM 273 CZ ARG A 16 17.440 -7.475 19.649 1.00 0.00 C ATOM 274 NH1 ARG A 16 18.394 -8.116 20.356 1.00 0.00 N ATOM 275 NH2 ARG A 16 17.635 -7.175 18.378 1.00 0.00 N ATOM 0 H ARG A 16 12.334 -6.471 23.639 1.00 0.00 H new ATOM 0 HA ARG A 16 12.899 -4.618 21.453 1.00 0.00 H new ATOM 0 HB2 ARG A 16 13.143 -7.652 21.621 1.00 0.00 H new ATOM 0 HB3 ARG A 16 13.720 -6.650 20.304 1.00 0.00 H new ATOM 0 HG2 ARG A 16 15.191 -5.415 21.978 1.00 0.00 H new ATOM 0 HG3 ARG A 16 14.695 -6.572 23.197 1.00 0.00 H new ATOM 0 HD2 ARG A 16 16.824 -7.319 22.265 1.00 0.00 H new ATOM 0 HD3 ARG A 16 15.581 -8.440 21.745 1.00 0.00 H new ATOM 0 HE ARG A 16 15.577 -6.649 19.659 1.00 0.00 H new ATOM 0 HH11 ARG A 16 18.234 -8.345 21.337 1.00 0.00 H new ATOM 0 HH12 ARG A 16 19.275 -8.372 19.909 1.00 0.00 H new ATOM 0 HH21 ARG A 16 16.908 -6.691 17.851 1.00 0.00 H new ATOM 0 HH22 ARG A 16 18.513 -7.427 17.923 1.00 0.00 H new ATOM 288 N TYR A 17 10.789 -4.889 20.210 1.00 0.00 N ATOM 289 CA TYR A 17 9.565 -5.014 19.438 1.00 0.00 C ATOM 290 C TYR A 17 9.871 -5.190 17.949 1.00 0.00 C ATOM 291 O TYR A 17 10.923 -4.765 17.474 1.00 0.00 O ATOM 292 CB TYR A 17 8.804 -3.702 19.638 1.00 0.00 C ATOM 293 CG TYR A 17 7.282 -3.851 19.583 1.00 0.00 C ATOM 294 CD1 TYR A 17 6.631 -3.837 18.365 1.00 0.00 C ATOM 295 CD2 TYR A 17 6.560 -4.000 20.749 1.00 0.00 C ATOM 296 CE1 TYR A 17 5.199 -3.977 18.313 1.00 0.00 C ATOM 297 CE2 TYR A 17 5.128 -4.140 20.697 1.00 0.00 C ATOM 298 CZ TYR A 17 4.518 -4.122 19.481 1.00 0.00 C ATOM 299 OH TYR A 17 3.165 -4.254 19.431 1.00 0.00 O ATOM 0 H TYR A 17 11.278 -4.001 20.093 1.00 0.00 H new ATOM 0 HA TYR A 17 8.993 -5.883 19.764 1.00 0.00 H new ATOM 0 HB2 TYR A 17 9.082 -3.276 20.602 1.00 0.00 H new ATOM 0 HB3 TYR A 17 9.117 -2.992 18.873 1.00 0.00 H new ATOM 0 HD1 TYR A 17 7.196 -3.721 17.452 1.00 0.00 H new ATOM 0 HD2 TYR A 17 7.069 -4.012 21.701 1.00 0.00 H new ATOM 0 HE1 TYR A 17 4.677 -3.967 17.367 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.551 -4.257 21.603 1.00 0.00 H new ATOM 0 HH TYR A 17 2.812 -4.350 20.340 1.00 0.00 H new ATOM 309 N ARG A 18 8.933 -5.817 17.255 1.00 0.00 N ATOM 310 CA ARG A 18 9.090 -6.055 15.830 1.00 0.00 C ATOM 311 C ARG A 18 7.721 -6.119 15.149 1.00 0.00 C ATOM 312 O ARG A 18 7.105 -7.182 15.086 1.00 0.00 O ATOM 313 CB ARG A 18 9.844 -7.360 15.569 1.00 0.00 C ATOM 314 CG ARG A 18 9.452 -8.433 16.587 1.00 0.00 C ATOM 315 CD ARG A 18 9.106 -9.750 15.889 1.00 0.00 C ATOM 316 NE ARG A 18 7.672 -9.767 15.522 1.00 0.00 N ATOM 317 CZ ARG A 18 7.094 -10.730 14.773 1.00 0.00 C ATOM 318 NH1 ARG A 18 7.824 -11.764 14.304 1.00 0.00 N ATOM 319 NH2 ARG A 18 5.804 -10.645 14.506 1.00 0.00 N ATOM 0 H ARG A 18 8.062 -6.168 17.653 1.00 0.00 H new ATOM 0 HA ARG A 18 9.667 -5.227 15.417 1.00 0.00 H new ATOM 0 HB2 ARG A 18 9.628 -7.714 14.561 1.00 0.00 H new ATOM 0 HB3 ARG A 18 10.918 -7.180 15.620 1.00 0.00 H new ATOM 0 HG2 ARG A 18 10.272 -8.593 17.287 1.00 0.00 H new ATOM 0 HG3 ARG A 18 8.597 -8.091 17.171 1.00 0.00 H new ATOM 0 HD2 ARG A 18 9.720 -9.870 14.996 1.00 0.00 H new ATOM 0 HD3 ARG A 18 9.332 -10.590 16.546 1.00 0.00 H new ATOM 0 HE ARG A 18 7.084 -9.003 15.856 1.00 0.00 H new ATOM 0 HH11 ARG A 18 8.820 -11.822 14.515 1.00 0.00 H new ATOM 0 HH12 ARG A 18 7.379 -12.487 13.739 1.00 0.00 H new ATOM 0 HH21 ARG A 18 5.260 -9.860 14.864 1.00 0.00 H new ATOM 0 HH22 ARG A 18 5.352 -11.364 13.942 1.00 0.00 H new ATOM 332 N ARG A 19 7.285 -4.969 14.657 1.00 0.00 N ATOM 333 CA ARG A 19 6.001 -4.881 13.984 1.00 0.00 C ATOM 334 C ARG A 19 6.197 -4.881 12.466 1.00 0.00 C ATOM 335 O ARG A 19 7.239 -4.455 11.971 1.00 0.00 O ATOM 336 CB ARG A 19 5.249 -3.613 14.394 1.00 0.00 C ATOM 337 CG ARG A 19 3.736 -3.832 14.339 1.00 0.00 C ATOM 338 CD ARG A 19 3.151 -3.292 13.032 1.00 0.00 C ATOM 339 NE ARG A 19 1.674 -3.251 13.118 1.00 0.00 N ATOM 340 CZ ARG A 19 0.892 -2.479 12.334 1.00 0.00 C ATOM 341 NH1 ARG A 19 1.440 -1.676 11.397 1.00 0.00 N ATOM 342 NH2 ARG A 19 -0.418 -2.521 12.496 1.00 0.00 N ATOM 0 H ARG A 19 7.799 -4.090 14.711 1.00 0.00 H new ATOM 0 HA ARG A 19 5.412 -5.750 14.279 1.00 0.00 H new ATOM 0 HB2 ARG A 19 5.542 -3.322 15.403 1.00 0.00 H new ATOM 0 HB3 ARG A 19 5.526 -2.792 13.733 1.00 0.00 H new ATOM 0 HG2 ARG A 19 3.515 -4.896 14.428 1.00 0.00 H new ATOM 0 HG3 ARG A 19 3.262 -3.336 15.186 1.00 0.00 H new ATOM 0 HD2 ARG A 19 3.540 -2.293 12.835 1.00 0.00 H new ATOM 0 HD3 ARG A 19 3.458 -3.924 12.198 1.00 0.00 H new ATOM 0 HE ARG A 19 1.219 -3.843 13.813 1.00 0.00 H new ATOM 0 HH11 ARG A 19 2.453 -1.649 11.277 1.00 0.00 H new ATOM 0 HH12 ARG A 19 0.841 -1.096 10.809 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -0.825 -3.131 13.205 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -1.023 -1.944 11.912 1.00 0.00 H new ATOM 355 N CYS A 20 5.178 -5.364 11.770 1.00 0.00 N ATOM 356 CA CYS A 20 5.224 -5.425 10.319 1.00 0.00 C ATOM 357 C CYS A 20 3.796 -5.297 9.787 1.00 0.00 C ATOM 358 O CYS A 20 2.843 -5.240 10.563 1.00 0.00 O ATOM 359 CB CYS A 20 5.904 -6.705 9.829 1.00 0.00 C ATOM 360 SG CYS A 20 7.702 -6.793 10.153 1.00 0.00 S ATOM 0 H CYS A 20 4.315 -5.717 12.184 1.00 0.00 H new ATOM 0 HA CYS A 20 5.827 -4.602 9.936 1.00 0.00 H new ATOM 0 HB2 CYS A 20 5.422 -7.560 10.303 1.00 0.00 H new ATOM 0 HB3 CYS A 20 5.738 -6.800 8.756 1.00 0.00 H new ATOM 365 N TRP A 21 3.692 -5.255 8.467 1.00 0.00 N ATOM 366 CA TRP A 21 2.396 -5.134 7.821 1.00 0.00 C ATOM 367 C TRP A 21 1.823 -6.542 7.644 1.00 0.00 C ATOM 368 O TRP A 21 0.645 -6.775 7.913 1.00 0.00 O ATOM 369 CB TRP A 21 2.508 -4.365 6.504 1.00 0.00 C ATOM 370 CG TRP A 21 2.575 -5.259 5.264 1.00 0.00 C ATOM 371 CD1 TRP A 21 2.053 -5.029 4.052 1.00 0.00 C ATOM 372 CD2 TRP A 21 3.226 -6.543 5.165 1.00 0.00 C ATOM 373 NE1 TRP A 21 2.318 -6.067 3.182 1.00 0.00 N ATOM 374 CE2 TRP A 21 3.054 -7.017 3.880 1.00 0.00 C ATOM 375 CE3 TRP A 21 3.936 -7.281 6.129 1.00 0.00 C ATOM 376 CZ2 TRP A 21 3.563 -8.245 3.442 1.00 0.00 C ATOM 377 CZ3 TRP A 21 4.438 -8.506 5.675 1.00 0.00 C ATOM 378 CH2 TRP A 21 4.274 -8.997 4.385 1.00 0.00 C ATOM 0 H TRP A 21 4.485 -5.303 7.827 1.00 0.00 H new ATOM 0 HA TRP A 21 1.711 -4.553 8.439 1.00 0.00 H new ATOM 0 HB2 TRP A 21 1.652 -3.697 6.412 1.00 0.00 H new ATOM 0 HB3 TRP A 21 3.399 -3.738 6.536 1.00 0.00 H new ATOM 0 HD1 TRP A 21 1.495 -4.143 3.789 1.00 0.00 H new ATOM 0 HE1 TRP A 21 2.027 -6.126 2.206 1.00 0.00 H new ATOM 0 HE3 TRP A 21 4.082 -6.930 7.140 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 3.415 -8.594 2.431 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 4.992 -9.112 6.376 1.00 0.00 H new ATOM 0 HH2 TRP A 21 4.693 -9.954 4.111 1.00 0.00 H new ATOM 390 N ARG B 31 8.531 -0.021 2.645 1.00 0.00 N ATOM 391 CA ARG B 31 8.722 0.917 3.739 1.00 0.00 C ATOM 392 C ARG B 31 9.349 0.209 4.942 1.00 0.00 C ATOM 393 O ARG B 31 9.036 -0.948 5.219 1.00 0.00 O ATOM 394 CB ARG B 31 7.393 1.546 4.163 1.00 0.00 C ATOM 395 CG ARG B 31 7.117 2.828 3.375 1.00 0.00 C ATOM 396 CD ARG B 31 7.052 2.544 1.872 1.00 0.00 C ATOM 397 NE ARG B 31 5.930 1.625 1.579 1.00 0.00 N ATOM 398 CZ ARG B 31 5.856 0.848 0.478 1.00 0.00 C ATOM 399 NH1 ARG B 31 6.840 0.873 -0.446 1.00 0.00 N ATOM 400 NH2 ARG B 31 4.807 0.063 0.317 1.00 0.00 N ATOM 0 HA ARG B 31 9.389 1.705 3.388 1.00 0.00 H new ATOM 0 HB2 ARG B 31 6.583 0.835 4.003 1.00 0.00 H new ATOM 0 HB3 ARG B 31 7.416 1.768 5.230 1.00 0.00 H new ATOM 0 HG2 ARG B 31 6.176 3.268 3.707 1.00 0.00 H new ATOM 0 HG3 ARG B 31 7.900 3.559 3.577 1.00 0.00 H new ATOM 0 HD2 ARG B 31 6.922 3.476 1.323 1.00 0.00 H new ATOM 0 HD3 ARG B 31 7.991 2.104 1.536 1.00 0.00 H new ATOM 0 HE ARG B 31 5.164 1.576 2.251 1.00 0.00 H new ATOM 0 HH11 ARG B 31 7.647 1.482 -0.315 1.00 0.00 H new ATOM 0 HH12 ARG B 31 6.776 0.282 -1.275 1.00 0.00 H new ATOM 0 HH21 ARG B 31 4.067 0.050 1.019 1.00 0.00 H new ATOM 0 HH22 ARG B 31 4.736 -0.530 -0.510 1.00 0.00 H new ATOM 413 N TRP B 32 10.224 0.933 5.624 1.00 0.00 N ATOM 414 CA TRP B 32 10.898 0.389 6.791 1.00 0.00 C ATOM 415 C TRP B 32 10.930 1.475 7.868 1.00 0.00 C ATOM 416 O TRP B 32 10.932 2.665 7.555 1.00 0.00 O ATOM 417 CB TRP B 32 12.290 -0.132 6.426 1.00 0.00 C ATOM 418 CG TRP B 32 12.316 -1.608 6.025 1.00 0.00 C ATOM 419 CD1 TRP B 32 12.297 -2.128 4.790 1.00 0.00 C ATOM 420 CD2 TRP B 32 12.369 -2.740 6.918 1.00 0.00 C ATOM 421 NE1 TRP B 32 12.332 -3.507 4.822 1.00 0.00 N ATOM 422 CE2 TRP B 32 12.378 -3.891 6.157 1.00 0.00 C ATOM 423 CE3 TRP B 32 12.407 -2.791 8.323 1.00 0.00 C ATOM 424 CZ2 TRP B 32 12.425 -5.176 6.710 1.00 0.00 C ATOM 425 CZ3 TRP B 32 12.454 -4.082 8.860 1.00 0.00 C ATOM 426 CH2 TRP B 32 12.464 -5.251 8.108 1.00 0.00 C ATOM 0 H TRP B 32 10.482 1.892 5.391 1.00 0.00 H new ATOM 0 HA TRP B 32 10.357 -0.473 7.182 1.00 0.00 H new ATOM 0 HB2 TRP B 32 12.686 0.464 5.604 1.00 0.00 H new ATOM 0 HB3 TRP B 32 12.956 0.015 7.276 1.00 0.00 H new ATOM 0 HD1 TRP B 32 12.259 -1.542 3.884 1.00 0.00 H new ATOM 0 HE1 TRP B 32 12.325 -4.130 4.014 1.00 0.00 H new ATOM 0 HE3 TRP B 32 12.400 -1.904 8.939 1.00 0.00 H new ATOM 0 HZ2 TRP B 32 12.431 -6.062 6.092 1.00 0.00 H new ATOM 0 HZ3 TRP B 32 12.485 -4.177 9.935 1.00 0.00 H new ATOM 0 HH2 TRP B 32 12.502 -6.212 8.599 1.00 0.00 H new ATOM 437 N CYS B 33 10.953 1.027 9.114 1.00 0.00 N ATOM 438 CA CYS B 33 10.984 1.946 10.240 1.00 0.00 C ATOM 439 C CYS B 33 11.748 1.277 11.385 1.00 0.00 C ATOM 440 O CYS B 33 11.844 0.052 11.440 1.00 0.00 O ATOM 441 CB CYS B 33 9.577 2.369 10.663 1.00 0.00 C ATOM 442 SG CYS B 33 8.947 3.876 9.838 1.00 0.00 S ATOM 0 H CYS B 33 10.951 0.040 9.369 1.00 0.00 H new ATOM 0 HA CYS B 33 11.496 2.864 9.950 1.00 0.00 H new ATOM 0 HB2 CYS B 33 8.890 1.547 10.461 1.00 0.00 H new ATOM 0 HB3 CYS B 33 9.571 2.532 11.741 1.00 0.00 H new ATOM 447 N VAL B 34 12.273 2.112 12.270 1.00 0.00 N ATOM 448 CA VAL B 34 13.025 1.617 13.410 1.00 0.00 C ATOM 449 C VAL B 34 12.876 2.595 14.578 1.00 0.00 C ATOM 450 O VAL B 34 13.209 3.772 14.452 1.00 0.00 O ATOM 451 CB VAL B 34 14.483 1.380 13.012 1.00 0.00 C ATOM 452 CG1 VAL B 34 14.576 0.455 11.797 1.00 0.00 C ATOM 453 CG2 VAL B 34 15.202 2.704 12.750 1.00 0.00 C ATOM 0 H VAL B 34 12.192 3.128 12.220 1.00 0.00 H new ATOM 0 HA VAL B 34 12.631 0.655 13.739 1.00 0.00 H new ATOM 0 HB VAL B 34 14.982 0.888 13.846 1.00 0.00 H new ATOM 0 HG11 VAL B 34 15.623 0.303 11.535 1.00 0.00 H new ATOM 0 HG12 VAL B 34 14.118 -0.505 12.035 1.00 0.00 H new ATOM 0 HG13 VAL B 34 14.053 0.907 10.954 1.00 0.00 H new ATOM 0 HG21 VAL B 34 16.237 2.507 12.469 1.00 0.00 H new ATOM 0 HG22 VAL B 34 14.701 3.236 11.941 1.00 0.00 H new ATOM 0 HG23 VAL B 34 15.181 3.314 13.653 1.00 0.00 H new ATOM 463 N TYR B 35 12.375 2.071 15.687 1.00 0.00 N ATOM 464 CA TYR B 35 12.178 2.883 16.875 1.00 0.00 C ATOM 465 C TYR B 35 12.734 2.183 18.117 1.00 0.00 C ATOM 466 O TYR B 35 12.205 1.158 18.545 1.00 0.00 O ATOM 467 CB TYR B 35 10.664 3.044 17.030 1.00 0.00 C ATOM 468 CG TYR B 35 10.240 4.369 17.666 1.00 0.00 C ATOM 469 CD1 TYR B 35 10.855 5.545 17.286 1.00 0.00 C ATOM 470 CD2 TYR B 35 9.244 4.388 18.621 1.00 0.00 C ATOM 471 CE1 TYR B 35 10.456 6.792 17.886 1.00 0.00 C ATOM 472 CE2 TYR B 35 8.845 5.636 19.220 1.00 0.00 C ATOM 473 CZ TYR B 35 9.471 6.776 18.823 1.00 0.00 C ATOM 474 OH TYR B 35 9.095 7.954 19.389 1.00 0.00 O ATOM 0 H TYR B 35 12.100 1.094 15.788 1.00 0.00 H new ATOM 0 HA TYR B 35 12.692 3.839 16.775 1.00 0.00 H new ATOM 0 HB2 TYR B 35 10.198 2.959 16.048 1.00 0.00 H new ATOM 0 HB3 TYR B 35 10.282 2.223 17.637 1.00 0.00 H new ATOM 0 HD1 TYR B 35 11.635 5.530 16.539 1.00 0.00 H new ATOM 0 HD2 TYR B 35 8.764 3.468 18.919 1.00 0.00 H new ATOM 0 HE1 TYR B 35 10.929 7.719 17.598 1.00 0.00 H new ATOM 0 HE2 TYR B 35 8.066 5.665 19.968 1.00 0.00 H new ATOM 0 HH TYR B 35 8.381 7.791 20.040 1.00 0.00 H new ATOM 484 N ALA B 36 13.793 2.763 18.660 1.00 0.00 N ATOM 485 CA ALA B 36 14.427 2.207 19.843 1.00 0.00 C ATOM 486 C ALA B 36 14.580 3.305 20.898 1.00 0.00 C ATOM 487 O ALA B 36 14.702 4.482 20.561 1.00 0.00 O ATOM 488 CB ALA B 36 15.768 1.579 19.457 1.00 0.00 C ATOM 0 H ALA B 36 14.229 3.613 18.303 1.00 0.00 H new ATOM 0 HA ALA B 36 13.810 1.419 20.274 1.00 0.00 H new ATOM 0 HB1 ALA B 36 16.243 1.162 20.345 1.00 0.00 H new ATOM 0 HB2 ALA B 36 15.602 0.786 18.728 1.00 0.00 H new ATOM 0 HB3 ALA B 36 16.415 2.341 19.023 1.00 0.00 H new ATOM 494 N TYR B 37 14.568 2.881 22.153 1.00 0.00 N ATOM 495 CA TYR B 37 14.703 3.814 23.259 1.00 0.00 C ATOM 496 C TYR B 37 15.623 3.248 24.343 1.00 0.00 C ATOM 497 O TYR B 37 15.151 2.701 25.339 1.00 0.00 O ATOM 498 CB TYR B 37 13.298 3.988 23.839 1.00 0.00 C ATOM 499 CG TYR B 37 13.145 5.212 24.744 1.00 0.00 C ATOM 500 CD1 TYR B 37 13.611 5.172 26.042 1.00 0.00 C ATOM 501 CD2 TYR B 37 12.542 6.356 24.261 1.00 0.00 C ATOM 502 CE1 TYR B 37 13.467 6.324 26.894 1.00 0.00 C ATOM 503 CE2 TYR B 37 12.399 7.508 25.113 1.00 0.00 C ATOM 504 CZ TYR B 37 12.868 7.435 26.388 1.00 0.00 C ATOM 505 OH TYR B 37 12.733 8.524 27.192 1.00 0.00 O ATOM 0 H TYR B 37 14.467 1.904 22.429 1.00 0.00 H new ATOM 0 HA TYR B 37 15.133 4.755 22.917 1.00 0.00 H new ATOM 0 HB2 TYR B 37 12.584 4.064 23.019 1.00 0.00 H new ATOM 0 HB3 TYR B 37 13.037 3.095 24.406 1.00 0.00 H new ATOM 0 HD1 TYR B 37 14.084 4.277 26.419 1.00 0.00 H new ATOM 0 HD2 TYR B 37 12.178 6.387 23.245 1.00 0.00 H new ATOM 0 HE1 TYR B 37 13.827 6.306 27.912 1.00 0.00 H new ATOM 0 HE2 TYR B 37 11.930 8.410 24.748 1.00 0.00 H new ATOM 0 HH TYR B 37 12.288 9.243 26.697 1.00 0.00 H new ATOM 515 N VAL B 38 16.919 3.400 24.114 1.00 0.00 N ATOM 516 CA VAL B 38 17.909 2.911 25.058 1.00 0.00 C ATOM 517 C VAL B 38 18.486 4.092 25.842 1.00 0.00 C ATOM 518 O VAL B 38 18.654 5.181 25.295 1.00 0.00 O ATOM 519 CB VAL B 38 18.978 2.101 24.324 1.00 0.00 C ATOM 520 CG1 VAL B 38 20.072 1.636 25.287 1.00 0.00 C ATOM 521 CG2 VAL B 38 18.356 0.914 23.586 1.00 0.00 C ATOM 0 H VAL B 38 17.307 3.855 23.288 1.00 0.00 H new ATOM 0 HA VAL B 38 17.448 2.236 25.779 1.00 0.00 H new ATOM 0 HB VAL B 38 19.440 2.752 23.582 1.00 0.00 H new ATOM 0 HG11 VAL B 38 20.819 1.062 24.739 1.00 0.00 H new ATOM 0 HG12 VAL B 38 20.546 2.504 25.746 1.00 0.00 H new ATOM 0 HG13 VAL B 38 19.632 1.010 26.063 1.00 0.00 H new ATOM 0 HG21 VAL B 38 19.138 0.355 23.072 1.00 0.00 H new ATOM 0 HG22 VAL B 38 17.855 0.263 24.302 1.00 0.00 H new ATOM 0 HG23 VAL B 38 17.632 1.278 22.857 1.00 0.00 H new ATOM 531 N ARG B 39 18.774 3.836 27.109 1.00 0.00 N ATOM 532 CA ARG B 39 19.330 4.864 27.973 1.00 0.00 C ATOM 533 C ARG B 39 20.522 4.311 28.757 1.00 0.00 C ATOM 534 O ARG B 39 20.476 3.187 29.254 1.00 0.00 O ATOM 535 CB ARG B 39 18.279 5.384 28.956 1.00 0.00 C ATOM 536 CG ARG B 39 18.588 6.821 29.379 1.00 0.00 C ATOM 537 CD ARG B 39 17.473 7.385 30.262 1.00 0.00 C ATOM 538 NE ARG B 39 17.903 7.393 31.678 1.00 0.00 N ATOM 539 CZ ARG B 39 18.690 8.343 32.225 1.00 0.00 C ATOM 540 NH1 ARG B 39 19.141 9.373 31.477 1.00 0.00 N ATOM 541 NH2 ARG B 39 19.013 8.251 33.501 1.00 0.00 N ATOM 0 H ARG B 39 18.633 2.931 27.559 1.00 0.00 H new ATOM 0 HA ARG B 39 19.658 5.688 27.340 1.00 0.00 H new ATOM 0 HB2 ARG B 39 17.292 5.341 28.495 1.00 0.00 H new ATOM 0 HB3 ARG B 39 18.249 4.741 29.835 1.00 0.00 H new ATOM 0 HG2 ARG B 39 19.534 6.849 29.920 1.00 0.00 H new ATOM 0 HG3 ARG B 39 18.708 7.446 28.494 1.00 0.00 H new ATOM 0 HD2 ARG B 39 17.223 8.397 29.944 1.00 0.00 H new ATOM 0 HD3 ARG B 39 16.571 6.784 30.151 1.00 0.00 H new ATOM 0 HE ARG B 39 17.584 6.632 32.278 1.00 0.00 H new ATOM 0 HH11 ARG B 39 18.887 9.437 30.491 1.00 0.00 H new ATOM 0 HH12 ARG B 39 19.735 10.087 31.898 1.00 0.00 H new ATOM 0 HH21 ARG B 39 18.669 7.470 34.059 1.00 0.00 H new ATOM 0 HH22 ARG B 39 19.607 8.961 33.929 1.00 0.00 H new ATOM 554 N ILE B 40 21.562 5.128 28.842 1.00 0.00 N ATOM 555 CA ILE B 40 22.765 4.735 29.557 1.00 0.00 C ATOM 556 C ILE B 40 23.321 5.943 30.313 1.00 0.00 C ATOM 557 O ILE B 40 23.156 7.082 29.878 1.00 0.00 O ATOM 558 CB ILE B 40 23.771 4.091 28.601 1.00 0.00 C ATOM 559 CG1 ILE B 40 23.184 2.837 27.950 1.00 0.00 C ATOM 560 CG2 ILE B 40 25.095 3.803 29.310 1.00 0.00 C ATOM 561 CD1 ILE B 40 24.267 1.781 27.720 1.00 0.00 C ATOM 0 H ILE B 40 21.597 6.060 28.428 1.00 0.00 H new ATOM 0 HA ILE B 40 22.534 3.972 30.300 1.00 0.00 H new ATOM 0 HB ILE B 40 23.983 4.800 27.800 1.00 0.00 H new ATOM 0 HG12 ILE B 40 22.400 2.426 28.586 1.00 0.00 H new ATOM 0 HG13 ILE B 40 22.719 3.100 27.000 1.00 0.00 H new ATOM 0 HG21 ILE B 40 25.792 3.345 28.608 1.00 0.00 H new ATOM 0 HG22 ILE B 40 25.517 4.735 29.685 1.00 0.00 H new ATOM 0 HG23 ILE B 40 24.921 3.123 30.144 1.00 0.00 H new ATOM 0 HD11 ILE B 40 23.823 0.900 27.256 1.00 0.00 H new ATOM 0 HD12 ILE B 40 25.038 2.187 27.065 1.00 0.00 H new ATOM 0 HD13 ILE B 40 24.713 1.503 28.675 1.00 0.00 H new ATOM 573 N ARG B 41 23.969 5.654 31.432 1.00 0.00 N ATOM 574 CA ARG B 41 24.551 6.702 32.253 1.00 0.00 C ATOM 575 C ARG B 41 23.522 7.804 32.514 1.00 0.00 C ATOM 576 O ARG B 41 22.798 7.760 33.507 1.00 0.00 O ATOM 577 CB ARG B 41 25.781 7.312 31.577 1.00 0.00 C ATOM 578 CG ARG B 41 26.973 6.355 31.642 1.00 0.00 C ATOM 579 CD ARG B 41 27.440 6.159 33.086 1.00 0.00 C ATOM 580 NE ARG B 41 28.769 6.780 33.277 1.00 0.00 N ATOM 581 CZ ARG B 41 29.287 7.106 34.481 1.00 0.00 C ATOM 582 NH1 ARG B 41 28.589 6.871 35.612 1.00 0.00 N ATOM 583 NH2 ARG B 41 30.485 7.657 34.534 1.00 0.00 N ATOM 0 H ARG B 41 24.104 4.708 31.789 1.00 0.00 H new ATOM 0 HA ARG B 41 24.855 6.253 33.198 1.00 0.00 H new ATOM 0 HB2 ARG B 41 25.552 7.543 30.537 1.00 0.00 H new ATOM 0 HB3 ARG B 41 26.039 8.253 32.063 1.00 0.00 H new ATOM 0 HG2 ARG B 41 26.695 5.393 31.212 1.00 0.00 H new ATOM 0 HG3 ARG B 41 27.793 6.748 31.041 1.00 0.00 H new ATOM 0 HD2 ARG B 41 26.720 6.603 33.773 1.00 0.00 H new ATOM 0 HD3 ARG B 41 27.489 5.095 33.320 1.00 0.00 H new ATOM 0 HE ARG B 41 29.329 6.974 32.447 1.00 0.00 H new ATOM 0 HH11 ARG B 41 27.664 6.444 35.561 1.00 0.00 H new ATOM 0 HH12 ARG B 41 28.987 7.120 36.518 1.00 0.00 H new ATOM 0 HH21 ARG B 41 31.005 7.831 33.674 1.00 0.00 H new ATOM 0 HH22 ARG B 41 30.891 7.909 35.435 1.00 0.00 H new ATOM 596 N GLY B 42 23.490 8.767 31.604 1.00 0.00 N ATOM 597 CA GLY B 42 22.562 9.879 31.724 1.00 0.00 C ATOM 598 C GLY B 42 22.236 10.471 30.351 1.00 0.00 C ATOM 599 O GLY B 42 22.027 11.677 30.225 1.00 0.00 O ATOM 0 H GLY B 42 24.092 8.800 30.781 1.00 0.00 H new ATOM 0 HA2 GLY B 42 21.644 9.541 32.206 1.00 0.00 H new ATOM 0 HA3 GLY B 42 22.993 10.650 32.363 1.00 0.00 H new ATOM 603 N VAL B 43 22.204 9.596 29.357 1.00 0.00 N ATOM 604 CA VAL B 43 21.907 10.018 27.999 1.00 0.00 C ATOM 605 C VAL B 43 20.914 9.038 27.371 1.00 0.00 C ATOM 606 O VAL B 43 21.151 7.831 27.357 1.00 0.00 O ATOM 607 CB VAL B 43 23.204 10.150 27.197 1.00 0.00 C ATOM 608 CG1 VAL B 43 23.076 11.232 26.123 1.00 0.00 C ATOM 609 CG2 VAL B 43 24.392 10.431 28.119 1.00 0.00 C ATOM 0 H VAL B 43 22.379 8.597 29.465 1.00 0.00 H new ATOM 0 HA VAL B 43 21.438 11.002 27.999 1.00 0.00 H new ATOM 0 HB VAL B 43 23.386 9.200 26.695 1.00 0.00 H new ATOM 0 HG11 VAL B 43 24.011 11.306 25.568 1.00 0.00 H new ATOM 0 HG12 VAL B 43 22.267 10.973 25.440 1.00 0.00 H new ATOM 0 HG13 VAL B 43 22.858 12.190 26.596 1.00 0.00 H new ATOM 0 HG21 VAL B 43 25.301 10.520 27.524 1.00 0.00 H new ATOM 0 HG22 VAL B 43 24.220 11.361 28.661 1.00 0.00 H new ATOM 0 HG23 VAL B 43 24.503 9.612 28.830 1.00 0.00 H new ATOM 619 N LEU B 44 19.822 9.594 26.865 1.00 0.00 N ATOM 620 CA LEU B 44 18.792 8.785 26.238 1.00 0.00 C ATOM 621 C LEU B 44 18.958 8.844 24.718 1.00 0.00 C ATOM 622 O LEU B 44 18.905 9.921 24.126 1.00 0.00 O ATOM 623 CB LEU B 44 17.405 9.212 26.722 1.00 0.00 C ATOM 624 CG LEU B 44 16.261 9.036 25.721 1.00 0.00 C ATOM 625 CD1 LEU B 44 16.102 7.567 25.324 1.00 0.00 C ATOM 626 CD2 LEU B 44 14.960 9.627 26.266 1.00 0.00 C ATOM 0 H LEU B 44 19.629 10.596 26.877 1.00 0.00 H new ATOM 0 HA LEU B 44 18.898 7.740 26.531 1.00 0.00 H new ATOM 0 HB2 LEU B 44 17.165 8.644 27.621 1.00 0.00 H new ATOM 0 HB3 LEU B 44 17.450 10.262 27.011 1.00 0.00 H new ATOM 0 HG LEU B 44 16.511 9.589 24.815 1.00 0.00 H new ATOM 0 HD11 LEU B 44 15.282 7.469 24.612 1.00 0.00 H new ATOM 0 HD12 LEU B 44 17.025 7.212 24.866 1.00 0.00 H new ATOM 0 HD13 LEU B 44 15.885 6.972 26.211 1.00 0.00 H new ATOM 0 HD21 LEU B 44 14.163 9.489 25.535 1.00 0.00 H new ATOM 0 HD22 LEU B 44 14.692 9.123 27.195 1.00 0.00 H new ATOM 0 HD23 LEU B 44 15.096 10.691 26.457 1.00 0.00 H new ATOM 638 N VAL B 45 19.156 7.674 24.130 1.00 0.00 N ATOM 639 CA VAL B 45 19.331 7.579 22.690 1.00 0.00 C ATOM 640 C VAL B 45 18.042 7.048 22.059 1.00 0.00 C ATOM 641 O VAL B 45 17.738 5.861 22.164 1.00 0.00 O ATOM 642 CB VAL B 45 20.554 6.719 22.367 1.00 0.00 C ATOM 643 CG1 VAL B 45 21.038 6.970 20.937 1.00 0.00 C ATOM 644 CG2 VAL B 45 21.677 6.961 23.376 1.00 0.00 C ATOM 0 H VAL B 45 19.199 6.783 24.624 1.00 0.00 H new ATOM 0 HA VAL B 45 19.521 8.563 22.262 1.00 0.00 H new ATOM 0 HB VAL B 45 20.257 5.673 22.442 1.00 0.00 H new ATOM 0 HG11 VAL B 45 21.908 6.346 20.733 1.00 0.00 H new ATOM 0 HG12 VAL B 45 20.242 6.723 20.235 1.00 0.00 H new ATOM 0 HG13 VAL B 45 21.309 8.020 20.824 1.00 0.00 H new ATOM 0 HG21 VAL B 45 22.534 6.337 23.123 1.00 0.00 H new ATOM 0 HG22 VAL B 45 21.971 8.010 23.348 1.00 0.00 H new ATOM 0 HG23 VAL B 45 21.327 6.708 24.377 1.00 0.00 H new ATOM 654 N ARG B 46 17.319 7.954 21.416 1.00 0.00 N ATOM 655 CA ARG B 46 16.070 7.592 20.768 1.00 0.00 C ATOM 656 C ARG B 46 16.241 7.597 19.247 1.00 0.00 C ATOM 657 O ARG B 46 16.482 8.645 18.650 1.00 0.00 O ATOM 658 CB ARG B 46 14.949 8.559 21.152 1.00 0.00 C ATOM 659 CG ARG B 46 14.875 8.738 22.669 1.00 0.00 C ATOM 660 CD ARG B 46 13.939 9.890 23.041 1.00 0.00 C ATOM 661 NE ARG B 46 14.729 11.067 23.467 1.00 0.00 N ATOM 662 CZ ARG B 46 14.231 12.091 24.192 1.00 0.00 C ATOM 663 NH1 ARG B 46 12.937 12.092 24.577 1.00 0.00 N ATOM 664 NH2 ARG B 46 15.028 13.092 24.517 1.00 0.00 N ATOM 0 H ARG B 46 17.575 8.938 21.330 1.00 0.00 H new ATOM 0 HA ARG B 46 15.800 6.591 21.104 1.00 0.00 H new ATOM 0 HB2 ARG B 46 15.118 9.525 20.676 1.00 0.00 H new ATOM 0 HB3 ARG B 46 13.996 8.183 20.780 1.00 0.00 H new ATOM 0 HG2 ARG B 46 14.523 7.815 23.131 1.00 0.00 H new ATOM 0 HG3 ARG B 46 15.872 8.933 23.065 1.00 0.00 H new ATOM 0 HD2 ARG B 46 13.313 10.151 22.187 1.00 0.00 H new ATOM 0 HD3 ARG B 46 13.270 9.581 23.844 1.00 0.00 H new ATOM 0 HE ARG B 46 15.711 11.107 23.196 1.00 0.00 H new ATOM 0 HH11 ARG B 46 12.328 11.315 24.320 1.00 0.00 H new ATOM 0 HH12 ARG B 46 12.568 12.870 25.125 1.00 0.00 H new ATOM 0 HH21 ARG B 46 16.004 13.084 24.221 1.00 0.00 H new ATOM 0 HH22 ARG B 46 14.668 13.874 25.064 1.00 0.00 H new ATOM 677 N TYR B 47 16.109 6.415 18.664 1.00 0.00 N ATOM 678 CA TYR B 47 16.245 6.270 17.225 1.00 0.00 C ATOM 679 C TYR B 47 14.875 6.200 16.549 1.00 0.00 C ATOM 680 O TYR B 47 13.958 5.559 17.061 1.00 0.00 O ATOM 681 CB TYR B 47 16.980 4.947 17.002 1.00 0.00 C ATOM 682 CG TYR B 47 17.421 4.716 15.555 1.00 0.00 C ATOM 683 CD1 TYR B 47 17.837 5.781 14.783 1.00 0.00 C ATOM 684 CD2 TYR B 47 17.402 3.443 15.023 1.00 0.00 C ATOM 685 CE1 TYR B 47 18.253 5.564 13.421 1.00 0.00 C ATOM 686 CE2 TYR B 47 17.818 3.226 13.661 1.00 0.00 C ATOM 687 CZ TYR B 47 18.222 4.297 12.927 1.00 0.00 C ATOM 688 OH TYR B 47 18.615 4.093 11.641 1.00 0.00 O ATOM 0 H TYR B 47 15.909 5.548 19.163 1.00 0.00 H new ATOM 0 HA TYR B 47 16.779 7.121 16.802 1.00 0.00 H new ATOM 0 HB2 TYR B 47 17.858 4.918 17.648 1.00 0.00 H new ATOM 0 HB3 TYR B 47 16.331 4.127 17.309 1.00 0.00 H new ATOM 0 HD1 TYR B 47 17.851 6.777 15.200 1.00 0.00 H new ATOM 0 HD2 TYR B 47 17.075 2.610 15.627 1.00 0.00 H new ATOM 0 HE1 TYR B 47 18.582 6.389 12.806 1.00 0.00 H new ATOM 0 HE2 TYR B 47 17.809 2.235 13.232 1.00 0.00 H new ATOM 0 HH TYR B 47 18.542 3.140 11.424 1.00 0.00 H new ATOM 698 N ARG B 48 14.778 6.867 15.408 1.00 0.00 N ATOM 699 CA ARG B 48 13.535 6.888 14.656 1.00 0.00 C ATOM 700 C ARG B 48 13.821 7.040 13.161 1.00 0.00 C ATOM 701 O ARG B 48 13.578 8.098 12.583 1.00 0.00 O ATOM 702 CB ARG B 48 12.633 8.036 15.115 1.00 0.00 C ATOM 703 CG ARG B 48 13.464 9.216 15.623 1.00 0.00 C ATOM 704 CD ARG B 48 13.449 9.279 17.152 1.00 0.00 C ATOM 705 NE ARG B 48 14.446 10.264 17.627 1.00 0.00 N ATOM 706 CZ ARG B 48 14.215 11.591 17.719 1.00 0.00 C ATOM 707 NH1 ARG B 48 13.017 12.103 17.367 1.00 0.00 N ATOM 708 NH2 ARG B 48 15.178 12.380 18.157 1.00 0.00 N ATOM 0 H ARG B 48 15.540 7.397 14.986 1.00 0.00 H new ATOM 0 HA ARG B 48 13.022 5.943 14.837 1.00 0.00 H new ATOM 0 HB2 ARG B 48 12.002 8.360 14.288 1.00 0.00 H new ATOM 0 HB3 ARG B 48 11.968 7.687 15.905 1.00 0.00 H new ATOM 0 HG2 ARG B 48 14.491 9.121 15.269 1.00 0.00 H new ATOM 0 HG3 ARG B 48 13.070 10.146 15.213 1.00 0.00 H new ATOM 0 HD2 ARG B 48 12.455 9.557 17.503 1.00 0.00 H new ATOM 0 HD3 ARG B 48 13.670 8.296 17.567 1.00 0.00 H new ATOM 0 HE ARG B 48 15.365 9.919 17.902 1.00 0.00 H new ATOM 0 HH11 ARG B 48 12.278 11.486 17.029 1.00 0.00 H new ATOM 0 HH12 ARG B 48 12.850 13.107 17.439 1.00 0.00 H new ATOM 0 HH21 ARG B 48 16.081 11.985 18.420 1.00 0.00 H new ATOM 0 HH22 ARG B 48 15.019 13.385 18.232 1.00 0.00 H new ATOM 721 N ARG B 49 14.335 5.967 12.577 1.00 0.00 N ATOM 722 CA ARG B 49 14.657 5.968 11.160 1.00 0.00 C ATOM 723 C ARG B 49 13.572 5.235 10.369 1.00 0.00 C ATOM 724 O ARG B 49 12.938 4.315 10.883 1.00 0.00 O ATOM 725 CB ARG B 49 16.007 5.297 10.902 1.00 0.00 C ATOM 726 CG ARG B 49 16.504 5.592 9.485 1.00 0.00 C ATOM 727 CD ARG B 49 15.797 4.702 8.461 1.00 0.00 C ATOM 728 NE ARG B 49 16.794 3.912 7.704 1.00 0.00 N ATOM 729 CZ ARG B 49 17.463 4.372 6.626 1.00 0.00 C ATOM 730 NH1 ARG B 49 17.248 5.624 6.168 1.00 0.00 N ATOM 731 NH2 ARG B 49 18.332 3.579 6.026 1.00 0.00 N ATOM 0 H ARG B 49 14.536 5.091 13.060 1.00 0.00 H new ATOM 0 HA ARG B 49 14.711 7.006 10.833 1.00 0.00 H new ATOM 0 HB2 ARG B 49 16.738 5.651 11.629 1.00 0.00 H new ATOM 0 HB3 ARG B 49 15.915 4.220 11.042 1.00 0.00 H new ATOM 0 HG2 ARG B 49 16.328 6.640 9.245 1.00 0.00 H new ATOM 0 HG3 ARG B 49 17.581 5.430 9.432 1.00 0.00 H new ATOM 0 HD2 ARG B 49 15.100 4.034 8.967 1.00 0.00 H new ATOM 0 HD3 ARG B 49 15.211 5.315 7.777 1.00 0.00 H new ATOM 0 HE ARG B 49 16.987 2.961 8.017 1.00 0.00 H new ATOM 0 HH11 ARG B 49 16.575 6.230 6.638 1.00 0.00 H new ATOM 0 HH12 ARG B 49 17.758 5.963 5.353 1.00 0.00 H new ATOM 0 HH21 ARG B 49 18.489 2.635 6.379 1.00 0.00 H new ATOM 0 HH22 ARG B 49 18.846 3.911 5.210 1.00 0.00 H new ATOM 744 N CYS B 50 13.391 5.671 9.131 1.00 0.00 N ATOM 745 CA CYS B 50 12.393 5.068 8.263 1.00 0.00 C ATOM 746 C CYS B 50 12.868 5.208 6.816 1.00 0.00 C ATOM 747 O CYS B 50 13.528 6.185 6.466 1.00 0.00 O ATOM 748 CB CYS B 50 11.011 5.690 8.473 1.00 0.00 C ATOM 749 SG CYS B 50 10.257 5.353 10.106 1.00 0.00 S ATOM 0 H CYS B 50 13.918 6.435 8.708 1.00 0.00 H new ATOM 0 HA CYS B 50 12.284 4.011 8.508 1.00 0.00 H new ATOM 0 HB2 CYS B 50 11.090 6.769 8.341 1.00 0.00 H new ATOM 0 HB3 CYS B 50 10.341 5.322 7.696 1.00 0.00 H new ATOM 754 N TRP B 51 12.515 4.215 6.012 1.00 0.00 N ATOM 755 CA TRP B 51 12.897 4.215 4.610 1.00 0.00 C ATOM 756 C TRP B 51 11.666 3.833 3.785 1.00 0.00 C ATOM 757 O TRP B 51 10.581 3.646 4.333 1.00 0.00 O ATOM 758 CB TRP B 51 14.090 3.289 4.368 1.00 0.00 C ATOM 759 CG TRP B 51 14.318 2.939 2.896 1.00 0.00 C ATOM 760 CD1 TRP B 51 15.324 3.329 2.101 1.00 0.00 C ATOM 761 CD2 TRP B 51 13.476 2.109 2.069 1.00 0.00 C ATOM 762 NE1 TRP B 51 15.193 2.813 0.828 1.00 0.00 N ATOM 763 CE2 TRP B 51 14.033 2.047 0.808 1.00 0.00 C ATOM 764 CE3 TRP B 51 12.282 1.432 2.376 1.00 0.00 C ATOM 765 CZ2 TRP B 51 13.467 1.320 -0.246 1.00 0.00 C ATOM 766 CZ3 TRP B 51 11.729 0.710 1.312 1.00 0.00 C ATOM 767 CH2 TRP B 51 12.277 0.637 0.037 1.00 0.00 C ATOM 0 H TRP B 51 11.969 3.405 6.305 1.00 0.00 H new ATOM 0 HA TRP B 51 13.230 5.206 4.300 1.00 0.00 H new ATOM 0 HB2 TRP B 51 14.990 3.762 4.762 1.00 0.00 H new ATOM 0 HB3 TRP B 51 13.942 2.368 4.931 1.00 0.00 H new ATOM 0 HD1 TRP B 51 16.136 3.967 2.417 1.00 0.00 H new ATOM 0 HE1 TRP B 51 15.830 2.965 0.046 1.00 0.00 H new ATOM 0 HE3 TRP B 51 11.828 1.467 3.355 1.00 0.00 H new ATOM 0 HZ2 TRP B 51 13.923 1.287 -1.224 1.00 0.00 H new ATOM 0 HZ3 TRP B 51 10.811 0.171 1.495 1.00 0.00 H new ATOM 0 HH2 TRP B 51 11.788 0.057 -0.732 1.00 0.00 H new