USER MOD reduce.3.24.130724 H: found=0, std=0, add=263, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 264 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 12 SER OG : rot -24:sc= 0.877 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : B 5 THR OG1 : rot -31:sc= 0.752 USER MOD Single : B 6 TYR OH : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= -1.8 K(o=-1.8,f=-3.7!) USER MOD Single : B 14 THR OG1 : rot 117:sc= 0.857 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 0.465 2.356 -10.595 1.00 0.72 N ATOM 11 CA ILE A 2 1.106 1.828 -9.394 1.00 0.56 C ATOM 12 C ILE A 2 0.325 2.195 -8.125 1.00 0.53 C ATOM 13 O ILE A 2 -0.244 1.344 -7.487 1.00 1.24 O ATOM 14 CB ILE A 2 2.492 2.456 -9.358 1.00 0.71 C ATOM 15 CG1 ILE A 2 2.953 2.815 -10.784 1.00 2.15 C ATOM 16 CG2 ILE A 2 3.408 1.412 -8.791 1.00 3.02 C ATOM 17 CD1 ILE A 2 4.475 2.992 -10.840 1.00 2.06 C ATOM 0 HA ILE A 2 1.146 0.739 -9.424 1.00 0.56 H new ATOM 0 HB ILE A 2 2.493 3.369 -8.763 1.00 0.71 H new ATOM 0 HG12 ILE A 2 2.649 2.031 -11.477 1.00 2.15 H new ATOM 0 HG13 ILE A 2 2.464 3.734 -11.108 1.00 2.15 H new ATOM 0 HG21 ILE A 2 4.423 1.807 -8.741 1.00 3.02 H new ATOM 0 HG22 ILE A 2 3.074 1.140 -7.790 1.00 3.02 H new ATOM 0 HG23 ILE A 2 3.394 0.529 -9.430 1.00 3.02 H new ATOM 0 HD11 ILE A 2 4.775 3.245 -11.857 1.00 2.06 H new ATOM 0 HD12 ILE A 2 4.773 3.793 -10.164 1.00 2.06 H new ATOM 0 HD13 ILE A 2 4.961 2.064 -10.539 1.00 2.06 H new ATOM 29 N VAL A 3 0.355 3.451 -7.783 1.00 0.52 N ATOM 30 CA VAL A 3 -0.374 3.936 -6.564 1.00 0.29 C ATOM 31 C VAL A 3 -1.689 3.189 -6.332 1.00 0.31 C ATOM 32 O VAL A 3 -1.965 2.775 -5.222 1.00 0.57 O ATOM 33 CB VAL A 3 -0.689 5.429 -6.762 1.00 0.26 C ATOM 34 CG1 VAL A 3 -1.027 5.661 -8.232 1.00 0.52 C ATOM 35 CG2 VAL A 3 -1.889 5.830 -5.896 1.00 0.39 C ATOM 0 H VAL A 3 0.857 4.175 -8.297 1.00 0.52 H new ATOM 0 HA VAL A 3 0.262 3.761 -5.696 1.00 0.29 H new ATOM 0 HB VAL A 3 0.173 6.029 -6.471 1.00 0.26 H new ATOM 0 HG11 VAL A 3 -1.253 6.715 -8.391 1.00 0.52 H new ATOM 0 HG12 VAL A 3 -0.176 5.375 -8.850 1.00 0.52 H new ATOM 0 HG13 VAL A 3 -1.893 5.059 -8.506 1.00 0.52 H new ATOM 0 HG21 VAL A 3 -2.106 6.888 -6.042 1.00 0.39 H new ATOM 0 HG22 VAL A 3 -2.759 5.239 -6.183 1.00 0.39 H new ATOM 0 HG23 VAL A 3 -1.657 5.648 -4.847 1.00 0.39 H new ATOM 45 N ASP A 4 -2.486 3.027 -7.357 1.00 0.31 N ATOM 46 CA ASP A 4 -3.767 2.303 -7.150 1.00 0.52 C ATOM 47 C ASP A 4 -3.501 0.823 -7.152 1.00 0.52 C ATOM 48 O ASP A 4 -4.331 0.013 -7.515 1.00 0.81 O ATOM 49 CB ASP A 4 -4.746 2.651 -8.279 1.00 0.68 C ATOM 50 CG ASP A 4 -4.140 2.239 -9.624 1.00 0.39 C ATOM 51 OD1 ASP A 4 -3.897 1.051 -9.767 1.00 0.36 O ATOM 52 OD2 ASP A 4 -3.958 3.135 -10.431 1.00 0.91 O ATOM 0 H ASP A 4 -2.308 3.357 -8.306 1.00 0.31 H new ATOM 0 HA ASP A 4 -4.204 2.597 -6.196 1.00 0.52 H new ATOM 0 HB2 ASP A 4 -5.695 2.138 -8.123 1.00 0.68 H new ATOM 0 HB3 ASP A 4 -4.957 3.720 -8.275 1.00 0.68 H new ATOM 57 N GLU A 5 -2.321 0.523 -6.744 1.00 0.54 N ATOM 58 CA GLU A 5 -1.890 -0.874 -6.674 1.00 0.66 C ATOM 59 C GLU A 5 -1.102 -1.049 -5.382 1.00 0.70 C ATOM 60 O GLU A 5 -1.099 -2.105 -4.793 1.00 0.70 O ATOM 61 CB GLU A 5 -0.985 -1.164 -7.883 1.00 0.64 C ATOM 62 CG GLU A 5 -1.244 -2.579 -8.393 1.00 0.98 C ATOM 63 CD GLU A 5 -0.772 -3.587 -7.345 1.00 2.29 C ATOM 64 OE1 GLU A 5 0.059 -3.186 -6.548 1.00 4.37 O ATOM 65 OE2 GLU A 5 -1.270 -4.699 -7.399 1.00 2.11 O ATOM 0 H GLU A 5 -1.621 1.204 -6.449 1.00 0.54 H new ATOM 0 HA GLU A 5 -2.740 -1.556 -6.689 1.00 0.66 H new ATOM 0 HB2 GLU A 5 -1.178 -0.441 -8.675 1.00 0.64 H new ATOM 0 HB3 GLU A 5 0.062 -1.055 -7.600 1.00 0.64 H new ATOM 0 HG2 GLU A 5 -2.306 -2.717 -8.594 1.00 0.98 H new ATOM 0 HG3 GLU A 5 -0.718 -2.741 -9.334 1.00 0.98 H new ATOM 72 N CYS A 6 -0.438 0.015 -4.981 1.00 0.77 N ATOM 73 CA CYS A 6 0.362 -0.039 -3.728 1.00 0.86 C ATOM 74 C CYS A 6 -0.507 0.442 -2.571 1.00 0.86 C ATOM 75 O CYS A 6 -0.599 -0.207 -1.546 1.00 0.87 O ATOM 76 CB CYS A 6 1.579 0.906 -3.838 1.00 1.08 C ATOM 77 SG CYS A 6 3.176 0.189 -4.280 1.00 1.31 S ATOM 0 H CYS A 6 -0.421 0.910 -5.470 1.00 0.77 H new ATOM 0 HA CYS A 6 0.701 -1.062 -3.564 1.00 0.86 H new ATOM 0 HB2 CYS A 6 1.341 1.671 -4.577 1.00 1.08 H new ATOM 0 HB3 CYS A 6 1.695 1.413 -2.880 1.00 1.08 H new ATOM 82 N CYS A 7 -1.164 1.558 -2.778 1.00 0.87 N ATOM 83 CA CYS A 7 -2.035 2.102 -1.705 1.00 0.87 C ATOM 84 C CYS A 7 -3.270 1.223 -1.615 1.00 0.96 C ATOM 85 O CYS A 7 -3.861 1.048 -0.569 1.00 1.35 O ATOM 86 CB CYS A 7 -2.444 3.534 -2.096 1.00 0.91 C ATOM 87 SG CYS A 7 -2.937 4.669 -0.772 1.00 0.92 S ATOM 0 H CYS A 7 -1.132 2.107 -3.637 1.00 0.87 H new ATOM 0 HA CYS A 7 -1.519 2.118 -0.745 1.00 0.87 H new ATOM 0 HB2 CYS A 7 -1.608 3.986 -2.630 1.00 0.91 H new ATOM 0 HB3 CYS A 7 -3.272 3.464 -2.801 1.00 0.91 H new ATOM 92 N LEU A 8 -3.615 0.689 -2.747 1.00 0.67 N ATOM 93 CA LEU A 8 -4.791 -0.198 -2.848 1.00 0.80 C ATOM 94 C LEU A 8 -4.471 -1.566 -2.226 1.00 0.87 C ATOM 95 O LEU A 8 -5.197 -2.053 -1.383 1.00 1.09 O ATOM 96 CB LEU A 8 -5.047 -0.345 -4.363 1.00 0.65 C ATOM 97 CG LEU A 8 -6.060 0.676 -4.923 1.00 1.30 C ATOM 98 CD1 LEU A 8 -7.417 -0.005 -5.017 1.00 1.11 C ATOM 99 CD2 LEU A 8 -6.174 1.951 -4.078 1.00 3.34 C ATOM 0 H LEU A 8 -3.117 0.836 -3.625 1.00 0.67 H new ATOM 0 HA LEU A 8 -5.659 0.200 -2.322 1.00 0.80 H new ATOM 0 HB2 LEU A 8 -4.102 -0.235 -4.895 1.00 0.65 H new ATOM 0 HB3 LEU A 8 -5.411 -1.353 -4.565 1.00 0.65 H new ATOM 0 HG LEU A 8 -5.704 0.995 -5.902 1.00 1.30 H new ATOM 0 HD11 LEU A 8 -8.151 0.698 -5.411 1.00 1.11 H new ATOM 0 HD12 LEU A 8 -7.347 -0.866 -5.681 1.00 1.11 H new ATOM 0 HD13 LEU A 8 -7.727 -0.336 -4.026 1.00 1.11 H new ATOM 0 HD21 LEU A 8 -6.903 2.623 -4.530 1.00 3.34 H new ATOM 0 HD22 LEU A 8 -6.496 1.692 -3.070 1.00 3.34 H new ATOM 0 HD23 LEU A 8 -5.204 2.446 -4.033 1.00 3.34 H new ATOM 111 N ARG A 9 -3.384 -2.154 -2.656 1.00 0.84 N ATOM 112 CA ARG A 9 -2.982 -3.481 -2.113 1.00 1.06 C ATOM 113 C ARG A 9 -1.457 -3.587 -2.047 1.00 1.14 C ATOM 114 O ARG A 9 -0.760 -2.772 -2.612 1.00 1.01 O ATOM 115 CB ARG A 9 -3.525 -4.574 -3.053 1.00 1.03 C ATOM 116 CG ARG A 9 -4.036 -3.966 -4.352 1.00 0.82 C ATOM 117 CD ARG A 9 -4.318 -5.095 -5.342 1.00 0.98 C ATOM 118 NE ARG A 9 -5.311 -6.027 -4.732 1.00 1.27 N ATOM 119 CZ ARG A 9 -5.475 -7.217 -5.246 1.00 1.51 C ATOM 120 NH1 ARG A 9 -5.774 -7.325 -6.510 1.00 1.38 N ATOM 121 NH2 ARG A 9 -5.333 -8.261 -4.474 1.00 2.07 N ATOM 0 H ARG A 9 -2.757 -1.769 -3.362 1.00 0.84 H new ATOM 0 HA ARG A 9 -3.386 -3.602 -1.108 1.00 1.06 H new ATOM 0 HB2 ARG A 9 -2.739 -5.297 -3.269 1.00 1.03 H new ATOM 0 HB3 ARG A 9 -4.331 -5.117 -2.559 1.00 1.03 H new ATOM 0 HG2 ARG A 9 -4.942 -3.389 -4.169 1.00 0.82 H new ATOM 0 HG3 ARG A 9 -3.298 -3.278 -4.764 1.00 0.82 H new ATOM 0 HD2 ARG A 9 -4.704 -4.690 -6.277 1.00 0.98 H new ATOM 0 HD3 ARG A 9 -3.397 -5.627 -5.581 1.00 0.98 H new ATOM 0 HE ARG A 9 -5.857 -5.738 -3.921 1.00 1.27 H new ATOM 0 HH11 ARG A 9 -5.877 -6.488 -7.083 1.00 1.38 H new ATOM 0 HH12 ARG A 9 -5.905 -8.247 -6.926 1.00 1.38 H new ATOM 0 HH21 ARG A 9 -5.098 -8.139 -3.489 1.00 2.07 H new ATOM 0 HH22 ARG A 9 -5.457 -9.199 -4.856 1.00 2.07 H new ATOM 135 N PRO A 10 -0.953 -4.562 -1.318 1.00 1.40 N ATOM 136 CA PRO A 10 0.497 -4.752 -1.196 1.00 1.51 C ATOM 137 C PRO A 10 1.214 -4.502 -2.511 1.00 1.44 C ATOM 138 O PRO A 10 0.610 -4.403 -3.560 1.00 1.32 O ATOM 139 CB PRO A 10 0.645 -6.211 -0.738 1.00 1.67 C ATOM 140 CG PRO A 10 -0.746 -6.658 -0.208 1.00 1.70 C ATOM 141 CD PRO A 10 -1.752 -5.545 -0.552 1.00 1.56 C ATOM 0 HA PRO A 10 0.948 -4.048 -0.497 1.00 1.51 H new ATOM 0 HB2 PRO A 10 0.966 -6.845 -1.565 1.00 1.67 H new ATOM 0 HB3 PRO A 10 1.402 -6.297 0.042 1.00 1.67 H new ATOM 0 HG2 PRO A 10 -1.046 -7.601 -0.666 1.00 1.70 H new ATOM 0 HG3 PRO A 10 -0.711 -6.824 0.869 1.00 1.70 H new ATOM 0 HD2 PRO A 10 -2.585 -5.928 -1.142 1.00 1.56 H new ATOM 0 HD3 PRO A 10 -2.177 -5.099 0.347 1.00 1.56 H new ATOM 149 N CYS A 11 2.498 -4.435 -2.413 1.00 1.53 N ATOM 150 CA CYS A 11 3.328 -4.197 -3.581 1.00 1.50 C ATOM 151 C CYS A 11 4.761 -4.266 -3.106 1.00 1.59 C ATOM 152 O CYS A 11 5.660 -3.755 -3.746 1.00 1.58 O ATOM 153 CB CYS A 11 3.049 -2.801 -4.138 1.00 1.40 C ATOM 154 SG CYS A 11 3.357 -1.396 -3.049 1.00 1.88 S ATOM 0 H CYS A 11 3.013 -4.540 -1.539 1.00 1.53 H new ATOM 0 HA CYS A 11 3.126 -4.928 -4.364 1.00 1.50 H new ATOM 0 HB2 CYS A 11 3.653 -2.670 -5.036 1.00 1.40 H new ATOM 0 HB3 CYS A 11 2.005 -2.764 -4.448 1.00 1.40 H new ATOM 159 N SER A 12 4.917 -4.843 -1.937 1.00 1.70 N ATOM 160 CA SER A 12 6.280 -4.986 -1.348 1.00 1.80 C ATOM 161 C SER A 12 7.313 -5.110 -2.455 1.00 1.88 C ATOM 162 O SER A 12 7.158 -5.938 -3.319 1.00 1.88 O ATOM 163 CB SER A 12 6.303 -6.275 -0.522 1.00 1.71 C ATOM 164 OG SER A 12 6.510 -7.297 -1.486 1.00 1.38 O ATOM 0 H SER A 12 4.158 -5.219 -1.369 1.00 1.70 H new ATOM 0 HA SER A 12 6.510 -4.115 -0.734 1.00 1.80 H new ATOM 0 HB2 SER A 12 7.101 -6.259 0.220 1.00 1.71 H new ATOM 0 HB3 SER A 12 5.368 -6.420 0.018 1.00 1.71 H new ATOM 0 HG SER A 12 6.197 -6.988 -2.362 1.00 1.38 H new ATOM 170 N VAL A 13 8.324 -4.275 -2.398 1.00 1.97 N ATOM 171 CA VAL A 13 9.412 -4.278 -3.417 1.00 2.02 C ATOM 172 C VAL A 13 9.349 -5.421 -4.430 1.00 1.99 C ATOM 173 O VAL A 13 9.327 -5.188 -5.611 1.00 1.95 O ATOM 174 CB VAL A 13 10.763 -4.301 -2.667 1.00 2.12 C ATOM 175 CG1 VAL A 13 11.405 -5.699 -2.642 1.00 2.12 C ATOM 176 CG2 VAL A 13 11.696 -3.377 -3.406 1.00 2.21 C ATOM 0 H VAL A 13 8.439 -3.574 -1.666 1.00 1.97 H new ATOM 0 HA VAL A 13 9.290 -3.376 -4.017 1.00 2.02 H new ATOM 0 HB VAL A 13 10.588 -3.999 -1.634 1.00 2.12 H new ATOM 0 HG11 VAL A 13 12.351 -5.655 -2.103 1.00 2.12 H new ATOM 0 HG12 VAL A 13 10.735 -6.398 -2.143 1.00 2.12 H new ATOM 0 HG13 VAL A 13 11.585 -6.035 -3.663 1.00 2.12 H new ATOM 0 HG21 VAL A 13 12.665 -3.364 -2.908 1.00 2.21 H new ATOM 0 HG22 VAL A 13 11.820 -3.728 -4.431 1.00 2.21 H new ATOM 0 HG23 VAL A 13 11.279 -2.370 -3.415 1.00 2.21 H new ATOM 186 N ASP A 14 9.306 -6.626 -3.961 1.00 2.03 N ATOM 187 CA ASP A 14 9.256 -7.757 -4.912 1.00 2.06 C ATOM 188 C ASP A 14 8.173 -7.575 -5.967 1.00 1.88 C ATOM 189 O ASP A 14 8.138 -8.293 -6.949 1.00 1.86 O ATOM 190 CB ASP A 14 8.982 -9.034 -4.118 1.00 2.18 C ATOM 191 CG ASP A 14 10.099 -9.234 -3.093 1.00 3.48 C ATOM 192 OD1 ASP A 14 11.239 -9.234 -3.530 1.00 4.43 O ATOM 193 OD2 ASP A 14 9.751 -9.372 -1.932 1.00 3.81 O ATOM 0 H ASP A 14 9.303 -6.877 -2.972 1.00 2.03 H new ATOM 0 HA ASP A 14 10.210 -7.812 -5.436 1.00 2.06 H new ATOM 0 HB2 ASP A 14 8.018 -8.964 -3.615 1.00 2.18 H new ATOM 0 HB3 ASP A 14 8.930 -9.891 -4.790 1.00 2.18 H new ATOM 198 N VAL A 15 7.315 -6.621 -5.752 1.00 1.86 N ATOM 199 CA VAL A 15 6.229 -6.379 -6.734 1.00 1.67 C ATOM 200 C VAL A 15 6.509 -5.133 -7.571 1.00 1.43 C ATOM 201 O VAL A 15 5.991 -4.989 -8.661 1.00 1.35 O ATOM 202 CB VAL A 15 4.928 -6.152 -5.974 1.00 1.59 C ATOM 203 CG1 VAL A 15 3.826 -5.840 -6.984 1.00 1.46 C ATOM 204 CG2 VAL A 15 4.570 -7.408 -5.170 1.00 1.68 C ATOM 0 H VAL A 15 7.319 -6.001 -4.942 1.00 1.86 H new ATOM 0 HA VAL A 15 6.163 -7.244 -7.394 1.00 1.67 H new ATOM 0 HB VAL A 15 5.038 -5.319 -5.280 1.00 1.59 H new ATOM 0 HG11 VAL A 15 2.886 -5.674 -6.457 1.00 1.46 H new ATOM 0 HG12 VAL A 15 4.090 -4.944 -7.545 1.00 1.46 H new ATOM 0 HG13 VAL A 15 3.714 -6.679 -7.671 1.00 1.46 H new ATOM 0 HG21 VAL A 15 3.639 -7.240 -4.628 1.00 1.68 H new ATOM 0 HG22 VAL A 15 4.448 -8.252 -5.849 1.00 1.68 H new ATOM 0 HG23 VAL A 15 5.368 -7.626 -4.460 1.00 1.68 H new ATOM 214 N LEU A 16 7.331 -4.257 -7.052 1.00 1.31 N ATOM 215 CA LEU A 16 7.647 -3.020 -7.813 1.00 1.04 C ATOM 216 C LEU A 16 8.941 -3.251 -8.547 1.00 1.22 C ATOM 217 O LEU A 16 9.152 -2.762 -9.637 1.00 1.04 O ATOM 218 CB LEU A 16 7.822 -1.849 -6.836 1.00 1.04 C ATOM 219 CG LEU A 16 6.487 -1.556 -6.147 1.00 0.92 C ATOM 220 CD1 LEU A 16 6.676 -0.402 -5.166 1.00 1.52 C ATOM 221 CD2 LEU A 16 5.437 -1.160 -7.190 1.00 0.83 C ATOM 0 H LEU A 16 7.790 -4.346 -6.145 1.00 1.31 H new ATOM 0 HA LEU A 16 6.843 -2.785 -8.511 1.00 1.04 H new ATOM 0 HB2 LEU A 16 8.581 -2.092 -6.093 1.00 1.04 H new ATOM 0 HB3 LEU A 16 8.170 -0.965 -7.370 1.00 1.04 H new ATOM 0 HG LEU A 16 6.150 -2.448 -5.618 1.00 0.92 H new ATOM 0 HD11 LEU A 16 5.729 -0.187 -4.671 1.00 1.52 H new ATOM 0 HD12 LEU A 16 7.422 -0.677 -4.420 1.00 1.52 H new ATOM 0 HD13 LEU A 16 7.012 0.483 -5.706 1.00 1.52 H new ATOM 0 HD21 LEU A 16 4.490 -0.953 -6.692 1.00 0.83 H new ATOM 0 HD22 LEU A 16 5.770 -0.268 -7.721 1.00 0.83 H new ATOM 0 HD23 LEU A 16 5.303 -1.976 -7.900 1.00 0.83 H new ATOM 233 N LEU A 17 9.788 -4.002 -7.921 1.00 1.61 N ATOM 234 CA LEU A 17 11.074 -4.300 -8.545 1.00 1.81 C ATOM 235 C LEU A 17 10.764 -5.101 -9.800 1.00 1.95 C ATOM 236 O LEU A 17 11.577 -5.238 -10.692 1.00 2.02 O ATOM 237 CB LEU A 17 11.925 -5.042 -7.476 1.00 2.45 C ATOM 238 CG LEU A 17 12.012 -6.552 -7.708 1.00 1.55 C ATOM 239 CD1 LEU A 17 12.798 -6.855 -8.984 1.00 1.03 C ATOM 240 CD2 LEU A 17 12.768 -7.187 -6.540 1.00 3.89 C ATOM 0 H LEU A 17 9.637 -4.419 -7.003 1.00 1.61 H new ATOM 0 HA LEU A 17 11.656 -3.433 -8.859 1.00 1.81 H new ATOM 0 HB2 LEU A 17 12.932 -4.624 -7.470 1.00 2.45 H new ATOM 0 HB3 LEU A 17 11.498 -4.858 -6.490 1.00 2.45 H new ATOM 0 HG LEU A 17 11.000 -6.949 -7.794 1.00 1.55 H new ATOM 0 HD11 LEU A 17 12.849 -7.934 -9.132 1.00 1.03 H new ATOM 0 HD12 LEU A 17 12.299 -6.395 -9.837 1.00 1.03 H new ATOM 0 HD13 LEU A 17 13.807 -6.453 -8.894 1.00 1.03 H new ATOM 0 HD21 LEU A 17 12.837 -8.264 -6.694 1.00 3.89 H new ATOM 0 HD22 LEU A 17 13.771 -6.764 -6.483 1.00 3.89 H new ATOM 0 HD23 LEU A 17 12.236 -6.986 -5.610 1.00 3.89 H new ATOM 252 N SER A 18 9.536 -5.548 -9.874 1.00 2.01 N ATOM 253 CA SER A 18 9.111 -6.340 -11.051 1.00 2.32 C ATOM 254 C SER A 18 8.489 -5.434 -12.117 1.00 2.10 C ATOM 255 O SER A 18 8.312 -5.839 -13.248 1.00 2.43 O ATOM 256 CB SER A 18 8.055 -7.348 -10.592 1.00 2.60 C ATOM 257 OG SER A 18 8.789 -8.540 -10.361 1.00 3.67 O ATOM 0 H SER A 18 8.816 -5.395 -9.168 1.00 2.01 H new ATOM 0 HA SER A 18 9.979 -6.842 -11.478 1.00 2.32 H new ATOM 0 HB2 SER A 18 7.549 -7.010 -9.688 1.00 2.60 H new ATOM 0 HB3 SER A 18 7.287 -7.494 -11.352 1.00 2.60 H new ATOM 0 HG SER A 18 8.180 -9.246 -10.058 1.00 3.67 H new ATOM 263 N TYR A 19 8.168 -4.217 -11.739 1.00 1.63 N ATOM 264 CA TYR A 19 7.558 -3.284 -12.729 1.00 1.56 C ATOM 265 C TYR A 19 8.597 -2.839 -13.754 1.00 1.72 C ATOM 266 O TYR A 19 8.260 -2.417 -14.841 1.00 1.99 O ATOM 267 CB TYR A 19 7.036 -2.040 -11.994 1.00 1.07 C ATOM 268 CG TYR A 19 5.601 -2.278 -11.512 1.00 1.10 C ATOM 269 CD1 TYR A 19 5.227 -3.493 -10.974 1.00 1.16 C ATOM 270 CD2 TYR A 19 4.664 -1.270 -11.598 1.00 1.10 C ATOM 271 CE1 TYR A 19 3.936 -3.695 -10.532 1.00 1.24 C ATOM 272 CE2 TYR A 19 3.374 -1.471 -11.155 1.00 1.16 C ATOM 273 CZ TYR A 19 3.000 -2.683 -10.617 1.00 1.24 C ATOM 274 OH TYR A 19 1.710 -2.880 -10.168 1.00 1.34 O ATOM 0 H TYR A 19 8.301 -3.838 -10.801 1.00 1.63 H new ATOM 0 HA TYR A 19 6.744 -3.800 -13.239 1.00 1.56 H new ATOM 0 HB2 TYR A 19 7.680 -1.812 -11.145 1.00 1.07 H new ATOM 0 HB3 TYR A 19 7.067 -1.176 -12.658 1.00 1.07 H new ATOM 0 HD1 TYR A 19 5.950 -4.291 -10.899 1.00 1.16 H new ATOM 0 HD2 TYR A 19 4.943 -0.314 -12.016 1.00 1.10 H new ATOM 0 HE1 TYR A 19 3.655 -4.651 -10.116 1.00 1.24 H new ATOM 0 HE2 TYR A 19 2.651 -0.672 -11.230 1.00 1.16 H new ATOM 0 HH TYR A 19 1.188 -2.062 -10.304 1.00 1.34 H new ATOM 284 N CYS A 20 9.845 -2.939 -13.382 1.00 1.60 N ATOM 285 CA CYS A 20 10.922 -2.528 -14.316 1.00 1.76 C ATOM 286 C CYS A 20 11.384 -3.705 -15.171 1.00 2.24 C ATOM 287 O CYS A 20 10.702 -3.963 -16.148 1.00 2.89 O ATOM 288 CB CYS A 20 12.103 -2.027 -13.481 1.00 1.40 C ATOM 289 SG CYS A 20 11.929 -0.408 -12.692 1.00 1.39 S ATOM 290 OXT CYS A 20 12.395 -4.280 -14.800 1.00 3.09 O ATOM 0 H CYS A 20 10.160 -3.286 -12.476 1.00 1.60 H new ATOM 0 HA CYS A 20 10.546 -1.750 -14.980 1.00 1.76 H new ATOM 0 HB2 CYS A 20 12.302 -2.763 -12.702 1.00 1.40 H new ATOM 0 HB3 CYS A 20 12.983 -1.997 -14.124 1.00 1.40 H new ATOM 401 N THR B 5 2.388 0.837 2.534 1.00 1.03 N ATOM 402 CA THR B 5 2.378 1.255 1.109 1.00 0.90 C ATOM 403 C THR B 5 2.267 2.768 0.976 1.00 0.79 C ATOM 404 O THR B 5 1.742 3.438 1.842 1.00 1.12 O ATOM 405 CB THR B 5 1.159 0.637 0.429 1.00 1.08 C ATOM 406 OG1 THR B 5 0.110 0.730 1.379 1.00 1.07 O ATOM 407 CG2 THR B 5 1.354 -0.866 0.205 1.00 0.98 C ATOM 0 HA THR B 5 3.309 0.924 0.649 1.00 0.90 H new ATOM 0 HB THR B 5 0.976 1.138 -0.522 1.00 1.08 H new ATOM 0 HG1 THR B 5 0.482 0.670 2.284 1.00 1.07 H new ATOM 0 HG21 THR B 5 0.470 -1.279 -0.281 1.00 0.98 H new ATOM 0 HG22 THR B 5 2.226 -1.029 -0.428 1.00 0.98 H new ATOM 0 HG23 THR B 5 1.505 -1.360 1.165 1.00 0.98 H new ATOM 415 N TYR B 6 2.771 3.276 -0.114 1.00 0.54 N ATOM 416 CA TYR B 6 2.714 4.734 -0.343 1.00 0.53 C ATOM 417 C TYR B 6 1.504 5.053 -1.216 1.00 0.52 C ATOM 418 O TYR B 6 0.683 4.193 -1.459 1.00 0.65 O ATOM 419 CB TYR B 6 3.996 5.092 -1.073 1.00 0.41 C ATOM 420 CG TYR B 6 4.886 3.868 -0.942 1.00 0.43 C ATOM 421 CD1 TYR B 6 5.386 3.516 0.291 1.00 0.47 C ATOM 422 CD2 TYR B 6 5.081 3.022 -2.012 1.00 0.53 C ATOM 423 CE1 TYR B 6 6.065 2.338 0.453 1.00 0.57 C ATOM 424 CE2 TYR B 6 5.756 1.841 -1.852 1.00 0.65 C ATOM 425 CZ TYR B 6 6.258 1.486 -0.617 1.00 0.66 C ATOM 426 OH TYR B 6 6.948 0.303 -0.458 1.00 0.81 O ATOM 0 H TYR B 6 3.220 2.737 -0.854 1.00 0.54 H new ATOM 0 HA TYR B 6 2.621 5.295 0.587 1.00 0.53 H new ATOM 0 HB2 TYR B 6 3.801 5.326 -2.119 1.00 0.41 H new ATOM 0 HB3 TYR B 6 4.468 5.970 -0.632 1.00 0.41 H new ATOM 0 HD1 TYR B 6 5.242 4.173 1.136 1.00 0.47 H new ATOM 0 HD2 TYR B 6 4.698 3.292 -2.985 1.00 0.53 H new ATOM 0 HE1 TYR B 6 6.453 2.073 1.425 1.00 0.57 H new ATOM 0 HE2 TYR B 6 5.896 1.184 -2.698 1.00 0.65 H new ATOM 0 HH TYR B 6 6.987 -0.171 -1.315 1.00 0.81 H new ATOM 436 N CYS B 7 1.406 6.262 -1.693 1.00 0.45 N ATOM 437 CA CYS B 7 0.234 6.588 -2.546 1.00 0.44 C ATOM 438 C CYS B 7 0.490 7.830 -3.399 1.00 0.29 C ATOM 439 O CYS B 7 0.213 8.938 -2.989 1.00 0.56 O ATOM 440 CB CYS B 7 -0.966 6.839 -1.624 1.00 0.73 C ATOM 441 SG CYS B 7 -1.237 5.652 -0.278 1.00 0.71 S ATOM 0 H CYS B 7 2.069 7.021 -1.534 1.00 0.45 H new ATOM 0 HA CYS B 7 0.043 5.756 -3.224 1.00 0.44 H new ATOM 0 HB2 CYS B 7 -0.853 7.830 -1.184 1.00 0.73 H new ATOM 0 HB3 CYS B 7 -1.866 6.864 -2.239 1.00 0.73 H new ATOM 446 N GLY B 8 1.018 7.615 -4.576 1.00 0.09 N ATOM 447 CA GLY B 8 1.303 8.766 -5.480 1.00 0.22 C ATOM 448 C GLY B 8 2.752 9.238 -5.321 1.00 0.48 C ATOM 449 O GLY B 8 3.285 9.218 -4.234 1.00 0.56 O ATOM 0 H GLY B 8 1.263 6.697 -4.948 1.00 0.09 H new ATOM 0 HA2 GLY B 8 1.122 8.475 -6.515 1.00 0.22 H new ATOM 0 HA3 GLY B 8 0.622 9.587 -5.256 1.00 0.22 H new ATOM 453 N ARG B 9 3.347 9.647 -6.422 1.00 0.67 N ATOM 454 CA ARG B 9 4.764 10.133 -6.395 1.00 0.93 C ATOM 455 C ARG B 9 5.721 9.095 -5.827 1.00 0.87 C ATOM 456 O ARG B 9 6.559 8.579 -6.535 1.00 0.94 O ATOM 457 CB ARG B 9 4.842 11.369 -5.520 1.00 1.10 C ATOM 458 CG ARG B 9 6.252 11.961 -5.597 1.00 1.36 C ATOM 459 CD ARG B 9 6.806 12.054 -4.186 1.00 1.60 C ATOM 460 NE ARG B 9 5.887 12.898 -3.382 1.00 1.39 N ATOM 461 CZ ARG B 9 6.381 13.821 -2.605 1.00 1.60 C ATOM 462 NH1 ARG B 9 7.072 14.792 -3.139 1.00 1.74 N ATOM 463 NH2 ARG B 9 6.176 13.739 -1.318 1.00 1.70 N ATOM 0 H ARG B 9 2.907 9.664 -7.342 1.00 0.67 H new ATOM 0 HA ARG B 9 5.057 10.344 -7.423 1.00 0.93 H new ATOM 0 HB2 ARG B 9 4.108 12.106 -5.847 1.00 1.10 H new ATOM 0 HB3 ARG B 9 4.599 11.113 -4.489 1.00 1.10 H new ATOM 0 HG2 ARG B 9 6.894 11.335 -6.217 1.00 1.36 H new ATOM 0 HG3 ARG B 9 6.225 12.947 -6.061 1.00 1.36 H new ATOM 0 HD2 ARG B 9 6.893 11.061 -3.746 1.00 1.60 H new ATOM 0 HD3 ARG B 9 7.807 12.486 -4.198 1.00 1.60 H new ATOM 0 HE ARG B 9 4.878 12.757 -3.437 1.00 1.39 H new ATOM 0 HH11 ARG B 9 7.217 14.819 -4.148 1.00 1.74 H new ATOM 0 HH12 ARG B 9 7.466 15.523 -2.547 1.00 1.74 H new ATOM 0 HH21 ARG B 9 5.637 12.962 -0.936 1.00 1.70 H new ATOM 0 HH22 ARG B 9 6.555 14.452 -0.695 1.00 1.70 H new ATOM 477 N HIS B 10 5.625 8.842 -4.550 1.00 0.80 N ATOM 478 CA HIS B 10 6.532 7.838 -3.949 1.00 0.78 C ATOM 479 C HIS B 10 6.571 6.601 -4.826 1.00 0.64 C ATOM 480 O HIS B 10 7.458 5.778 -4.723 1.00 0.70 O ATOM 481 CB HIS B 10 6.018 7.512 -2.556 1.00 0.77 C ATOM 482 CG HIS B 10 6.190 8.801 -1.765 1.00 0.97 C ATOM 483 ND1 HIS B 10 7.161 9.604 -1.910 1.00 1.14 N ATOM 484 CD2 HIS B 10 5.339 9.424 -0.898 1.00 1.03 C ATOM 485 CE1 HIS B 10 6.974 10.664 -1.224 1.00 1.30 C ATOM 486 NE2 HIS B 10 5.838 10.621 -0.547 1.00 1.24 N ATOM 0 H HIS B 10 4.966 9.283 -3.909 1.00 0.80 H new ATOM 0 HA HIS B 10 7.548 8.225 -3.875 1.00 0.78 H new ATOM 0 HB2 HIS B 10 4.974 7.201 -2.583 1.00 0.77 H new ATOM 0 HB3 HIS B 10 6.583 6.695 -2.108 1.00 0.77 H new ATOM 0 HD2 HIS B 10 4.403 9.015 -0.546 1.00 1.03 H new ATOM 0 HE1 HIS B 10 7.661 11.497 -1.199 1.00 1.30 H new ATOM 0 HE2 HIS B 10 5.442 11.319 0.082 1.00 1.24 H new ATOM 494 N LEU B 11 5.590 6.505 -5.681 1.00 0.50 N ATOM 495 CA LEU B 11 5.519 5.350 -6.594 1.00 0.50 C ATOM 496 C LEU B 11 6.467 5.599 -7.747 1.00 0.68 C ATOM 497 O LEU B 11 7.134 4.699 -8.211 1.00 0.72 O ATOM 498 CB LEU B 11 4.101 5.245 -7.168 1.00 0.43 C ATOM 499 CG LEU B 11 3.129 4.682 -6.124 1.00 0.69 C ATOM 500 CD1 LEU B 11 3.342 3.175 -5.956 1.00 1.14 C ATOM 501 CD2 LEU B 11 3.337 5.375 -4.776 1.00 0.60 C ATOM 0 H LEU B 11 4.836 7.184 -5.780 1.00 0.50 H new ATOM 0 HA LEU B 11 5.779 4.437 -6.058 1.00 0.50 H new ATOM 0 HB2 LEU B 11 3.762 6.229 -7.493 1.00 0.43 H new ATOM 0 HB3 LEU B 11 4.107 4.603 -8.049 1.00 0.43 H new ATOM 0 HG LEU B 11 2.112 4.866 -6.471 1.00 0.69 H new ATOM 0 HD11 LEU B 11 2.645 2.790 -5.212 1.00 1.14 H new ATOM 0 HD12 LEU B 11 3.169 2.675 -6.909 1.00 1.14 H new ATOM 0 HD13 LEU B 11 4.364 2.986 -5.628 1.00 1.14 H new ATOM 0 HD21 LEU B 11 2.640 4.965 -4.045 1.00 0.60 H new ATOM 0 HD22 LEU B 11 4.359 5.209 -4.436 1.00 0.60 H new ATOM 0 HD23 LEU B 11 3.160 6.445 -4.886 1.00 0.60 H new ATOM 513 N ALA B 12 6.511 6.832 -8.191 1.00 0.87 N ATOM 514 CA ALA B 12 7.420 7.146 -9.320 1.00 1.05 C ATOM 515 C ALA B 12 8.854 7.188 -8.811 1.00 0.97 C ATOM 516 O ALA B 12 9.769 6.748 -9.481 1.00 1.49 O ATOM 517 CB ALA B 12 7.051 8.519 -9.893 1.00 1.27 C ATOM 0 H ALA B 12 5.967 7.614 -7.826 1.00 0.87 H new ATOM 0 HA ALA B 12 7.325 6.384 -10.093 1.00 1.05 H new ATOM 0 HB1 ALA B 12 7.715 8.757 -10.724 1.00 1.27 H new ATOM 0 HB2 ALA B 12 6.020 8.501 -10.246 1.00 1.27 H new ATOM 0 HB3 ALA B 12 7.155 9.277 -9.117 1.00 1.27 H new ATOM 523 N ARG B 13 9.021 7.724 -7.631 1.00 0.62 N ATOM 524 CA ARG B 13 10.383 7.803 -7.055 1.00 0.61 C ATOM 525 C ARG B 13 10.859 6.392 -6.739 1.00 0.40 C ATOM 526 O ARG B 13 12.031 6.081 -6.825 1.00 0.48 O ATOM 527 CB ARG B 13 10.313 8.617 -5.753 1.00 0.76 C ATOM 528 CG ARG B 13 11.670 8.584 -5.034 1.00 0.81 C ATOM 529 CD ARG B 13 12.776 9.024 -5.994 1.00 0.84 C ATOM 530 NE ARG B 13 12.269 10.144 -6.833 1.00 3.15 N ATOM 531 CZ ARG B 13 12.351 11.365 -6.380 1.00 3.08 C ATOM 532 NH1 ARG B 13 12.563 11.551 -5.108 1.00 3.56 N ATOM 533 NH2 ARG B 13 12.207 12.359 -7.212 1.00 3.59 N ATOM 0 H ARG B 13 8.275 8.106 -7.049 1.00 0.62 H new ATOM 0 HA ARG B 13 11.070 8.277 -7.756 1.00 0.61 H new ATOM 0 HB2 ARG B 13 10.035 9.648 -5.974 1.00 0.76 H new ATOM 0 HB3 ARG B 13 9.538 8.211 -5.103 1.00 0.76 H new ATOM 0 HG2 ARG B 13 11.647 9.241 -4.165 1.00 0.81 H new ATOM 0 HG3 ARG B 13 11.873 7.578 -4.667 1.00 0.81 H new ATOM 0 HD2 ARG B 13 13.657 9.341 -5.435 1.00 0.84 H new ATOM 0 HD3 ARG B 13 13.082 8.189 -6.625 1.00 0.84 H new ATOM 0 HE ARG B 13 11.863 9.959 -7.750 1.00 3.15 H new ATOM 0 HH11 ARG B 13 12.662 10.750 -4.485 1.00 3.56 H new ATOM 0 HH12 ARG B 13 12.630 12.498 -4.735 1.00 3.56 H new ATOM 0 HH21 ARG B 13 12.033 12.176 -8.200 1.00 3.59 H new ATOM 0 HH22 ARG B 13 12.268 13.320 -6.874 1.00 3.59 H new ATOM 547 N THR B 14 9.919 5.565 -6.376 1.00 0.18 N ATOM 548 CA THR B 14 10.252 4.160 -6.044 1.00 0.25 C ATOM 549 C THR B 14 10.601 3.407 -7.325 1.00 0.23 C ATOM 550 O THR B 14 11.570 2.678 -7.377 1.00 0.33 O ATOM 551 CB THR B 14 9.015 3.538 -5.383 1.00 0.68 C ATOM 552 OG1 THR B 14 8.974 4.092 -4.080 1.00 1.11 O ATOM 553 CG2 THR B 14 9.192 2.036 -5.142 1.00 0.49 C ATOM 0 H THR B 14 8.931 5.807 -6.296 1.00 0.18 H new ATOM 0 HA THR B 14 11.107 4.107 -5.370 1.00 0.25 H new ATOM 0 HB THR B 14 8.144 3.718 -6.013 1.00 0.68 H new ATOM 0 HG1 THR B 14 8.158 4.624 -3.976 1.00 1.11 H new ATOM 0 HG21 THR B 14 8.294 1.634 -4.673 1.00 0.49 H new ATOM 0 HG22 THR B 14 9.360 1.532 -6.094 1.00 0.49 H new ATOM 0 HG23 THR B 14 10.048 1.871 -4.488 1.00 0.49 H new ATOM 561 N LEU B 15 9.811 3.618 -8.342 1.00 0.41 N ATOM 562 CA LEU B 15 10.077 2.927 -9.631 1.00 0.74 C ATOM 563 C LEU B 15 11.315 3.534 -10.269 1.00 0.77 C ATOM 564 O LEU B 15 11.790 3.088 -11.294 1.00 1.02 O ATOM 565 CB LEU B 15 8.887 3.197 -10.567 1.00 0.87 C ATOM 566 CG LEU B 15 8.100 1.919 -10.879 1.00 0.77 C ATOM 567 CD1 LEU B 15 9.031 0.863 -11.485 1.00 2.21 C ATOM 568 CD2 LEU B 15 7.445 1.367 -9.607 1.00 1.47 C ATOM 0 H LEU B 15 8.999 4.235 -8.335 1.00 0.41 H new ATOM 0 HA LEU B 15 10.219 1.859 -9.465 1.00 0.74 H new ATOM 0 HB2 LEU B 15 8.223 3.929 -10.107 1.00 0.87 H new ATOM 0 HB3 LEU B 15 9.249 3.636 -11.497 1.00 0.87 H new ATOM 0 HG LEU B 15 7.318 2.162 -11.598 1.00 0.77 H new ATOM 0 HD11 LEU B 15 8.463 -0.041 -11.703 1.00 2.21 H new ATOM 0 HD12 LEU B 15 9.467 1.248 -12.406 1.00 2.21 H new ATOM 0 HD13 LEU B 15 9.826 0.630 -10.777 1.00 2.21 H new ATOM 0 HD21 LEU B 15 6.891 0.460 -9.847 1.00 1.47 H new ATOM 0 HD22 LEU B 15 8.216 1.137 -8.871 1.00 1.47 H new ATOM 0 HD23 LEU B 15 6.762 2.111 -9.197 1.00 1.47 H new ATOM 580 N ALA B 16 11.800 4.551 -9.626 1.00 0.66 N ATOM 581 CA ALA B 16 13.005 5.250 -10.128 1.00 0.83 C ATOM 582 C ALA B 16 14.185 4.844 -9.289 1.00 0.75 C ATOM 583 O ALA B 16 15.311 5.172 -9.591 1.00 0.85 O ATOM 584 CB ALA B 16 12.788 6.753 -9.983 1.00 0.94 C ATOM 0 H ALA B 16 11.408 4.932 -8.765 1.00 0.66 H new ATOM 0 HA ALA B 16 13.185 4.994 -11.172 1.00 0.83 H new ATOM 0 HB1 ALA B 16 13.667 7.284 -10.348 1.00 0.94 H new ATOM 0 HB2 ALA B 16 11.915 7.052 -10.564 1.00 0.94 H new ATOM 0 HB3 ALA B 16 12.626 6.998 -8.933 1.00 0.94 H new ATOM 590 N ASP B 17 13.874 4.177 -8.215 1.00 0.58 N ATOM 591 CA ASP B 17 14.932 3.710 -7.300 1.00 0.50 C ATOM 592 C ASP B 17 15.159 2.232 -7.540 1.00 0.38 C ATOM 593 O ASP B 17 16.169 1.675 -7.154 1.00 0.34 O ATOM 594 CB ASP B 17 14.466 3.922 -5.856 1.00 0.48 C ATOM 595 CG ASP B 17 14.844 5.331 -5.399 1.00 1.43 C ATOM 596 OD1 ASP B 17 15.146 6.124 -6.276 1.00 1.64 O ATOM 597 OD2 ASP B 17 14.814 5.537 -4.196 1.00 2.14 O ATOM 0 H ASP B 17 12.923 3.937 -7.936 1.00 0.58 H new ATOM 0 HA ASP B 17 15.856 4.262 -7.473 1.00 0.50 H new ATOM 0 HB2 ASP B 17 13.387 3.783 -5.787 1.00 0.48 H new ATOM 0 HB3 ASP B 17 14.925 3.181 -5.202 1.00 0.48 H new ATOM 602 N LEU B 18 14.196 1.625 -8.179 1.00 0.37 N ATOM 603 CA LEU B 18 14.320 0.176 -8.468 1.00 0.31 C ATOM 604 C LEU B 18 14.960 0.024 -9.833 1.00 0.40 C ATOM 605 O LEU B 18 15.939 -0.678 -9.993 1.00 0.34 O ATOM 606 CB LEU B 18 12.927 -0.463 -8.522 1.00 0.33 C ATOM 607 CG LEU B 18 12.474 -0.994 -7.146 1.00 0.60 C ATOM 608 CD1 LEU B 18 13.503 -1.980 -6.589 1.00 3.05 C ATOM 609 CD2 LEU B 18 12.289 0.162 -6.156 1.00 2.11 C ATOM 0 H LEU B 18 13.338 2.068 -8.509 1.00 0.37 H new ATOM 0 HA LEU B 18 14.916 -0.305 -7.693 1.00 0.31 H new ATOM 0 HB2 LEU B 18 12.206 0.272 -8.881 1.00 0.33 H new ATOM 0 HB3 LEU B 18 12.933 -1.282 -9.241 1.00 0.33 H new ATOM 0 HG LEU B 18 11.521 -1.506 -7.279 1.00 0.60 H new ATOM 0 HD11 LEU B 18 13.168 -2.345 -5.618 1.00 3.05 H new ATOM 0 HD12 LEU B 18 13.611 -2.820 -7.275 1.00 3.05 H new ATOM 0 HD13 LEU B 18 14.464 -1.478 -6.476 1.00 3.05 H new ATOM 0 HD21 LEU B 18 11.969 -0.233 -5.192 1.00 2.11 H new ATOM 0 HD22 LEU B 18 13.233 0.693 -6.036 1.00 2.11 H new ATOM 0 HD23 LEU B 18 11.532 0.849 -6.536 1.00 2.11 H new ATOM 621 N CYS B 19 14.390 0.693 -10.803 1.00 0.54 N ATOM 622 CA CYS B 19 14.955 0.607 -12.170 1.00 0.65 C ATOM 623 C CYS B 19 16.401 1.055 -12.071 1.00 0.65 C ATOM 624 O CYS B 19 17.205 0.882 -12.965 1.00 0.71 O ATOM 625 CB CYS B 19 14.175 1.569 -13.077 1.00 0.78 C ATOM 626 SG CYS B 19 12.780 0.876 -13.999 1.00 1.13 S ATOM 0 H CYS B 19 13.567 1.287 -10.703 1.00 0.54 H new ATOM 0 HA CYS B 19 14.889 -0.401 -12.579 1.00 0.65 H new ATOM 0 HB2 CYS B 19 13.802 2.388 -12.462 1.00 0.78 H new ATOM 0 HB3 CYS B 19 14.874 2.001 -13.793 1.00 0.78 H new ATOM 631 N TRP B 20 16.662 1.644 -10.943 1.00 0.61 N ATOM 632 CA TRP B 20 18.000 2.156 -10.626 1.00 0.64 C ATOM 633 C TRP B 20 18.879 1.007 -10.155 1.00 0.66 C ATOM 634 O TRP B 20 20.014 0.878 -10.562 1.00 0.84 O ATOM 635 CB TRP B 20 17.808 3.136 -9.470 1.00 0.63 C ATOM 636 CG TRP B 20 18.762 4.323 -9.604 1.00 0.54 C ATOM 637 CD1 TRP B 20 18.625 5.306 -10.509 1.00 0.44 C ATOM 638 CD2 TRP B 20 19.823 4.560 -8.822 1.00 0.59 C ATOM 639 NE1 TRP B 20 19.637 6.126 -10.238 1.00 0.42 N ATOM 640 CE2 TRP B 20 20.431 5.744 -9.207 1.00 0.54 C ATOM 641 CE3 TRP B 20 20.353 3.843 -7.758 1.00 0.71 C ATOM 642 CZ2 TRP B 20 21.548 6.204 -8.541 1.00 0.65 C ATOM 643 CZ3 TRP B 20 21.471 4.305 -7.094 1.00 0.81 C ATOM 644 CH2 TRP B 20 22.068 5.484 -7.486 1.00 0.80 C ATOM 0 H TRP B 20 15.971 1.792 -10.207 1.00 0.61 H new ATOM 0 HA TRP B 20 18.468 2.627 -11.491 1.00 0.64 H new ATOM 0 HB2 TRP B 20 16.778 3.491 -9.455 1.00 0.63 H new ATOM 0 HB3 TRP B 20 17.984 2.627 -8.522 1.00 0.63 H new ATOM 0 HD1 TRP B 20 17.871 5.407 -11.276 1.00 0.44 H new ATOM 0 HE1 TRP B 20 19.804 6.981 -10.768 1.00 0.42 H new ATOM 0 HE3 TRP B 20 19.888 2.919 -7.448 1.00 0.71 H new ATOM 0 HZ2 TRP B 20 22.016 7.129 -8.846 1.00 0.65 H new ATOM 0 HZ3 TRP B 20 21.878 3.743 -6.267 1.00 0.81 H new ATOM 0 HH2 TRP B 20 22.944 5.844 -6.967 1.00 0.80 H new