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 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 TYR OH : rot 180:sc= -0.586 USER MOD Single : B 5 THR OG1 : rot -180:sc= 0.452 USER MOD Single : B 6 TYR OH : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= -5.74! C(o=-5.7!,f=-11!) USER MOD Single : B 14 THR OG1 : rot 101:sc= 0.698 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 0.741 2.049 -10.772 1.00 1.05 N ATOM 11 CA ILE A 2 1.465 1.288 -9.729 1.00 0.91 C ATOM 12 C ILE A 2 1.000 1.705 -8.326 1.00 0.74 C ATOM 13 O ILE A 2 1.238 1.010 -7.359 1.00 0.66 O ATOM 14 CB ILE A 2 2.969 1.579 -9.922 1.00 0.96 C ATOM 15 CG1 ILE A 2 3.695 1.593 -8.575 1.00 0.59 C ATOM 16 CG2 ILE A 2 3.105 2.957 -10.597 1.00 1.14 C ATOM 17 CD1 ILE A 2 5.219 1.616 -8.776 1.00 0.58 C ATOM 0 HA ILE A 2 1.265 0.220 -9.821 1.00 0.91 H new ATOM 0 HB ILE A 2 3.417 0.800 -10.539 1.00 0.96 H new ATOM 0 HG12 ILE A 2 3.386 2.466 -8.000 1.00 0.59 H new ATOM 0 HG13 ILE A 2 3.413 0.714 -7.996 1.00 0.59 H new ATOM 0 HG21 ILE A 2 4.160 3.187 -10.745 1.00 1.14 H new ATOM 0 HG22 ILE A 2 2.598 2.941 -11.562 1.00 1.14 H new ATOM 0 HG23 ILE A 2 2.653 3.719 -9.962 1.00 1.14 H new ATOM 0 HD11 ILE A 2 5.714 1.626 -7.805 1.00 0.58 H new ATOM 0 HD12 ILE A 2 5.526 0.730 -9.331 1.00 0.58 H new ATOM 0 HD13 ILE A 2 5.499 2.509 -9.335 1.00 0.58 H new ATOM 29 N VAL A 3 0.323 2.822 -8.246 1.00 0.72 N ATOM 30 CA VAL A 3 -0.164 3.293 -6.916 1.00 0.59 C ATOM 31 C VAL A 3 -1.331 2.449 -6.424 1.00 0.52 C ATOM 32 O VAL A 3 -1.413 2.129 -5.254 1.00 0.30 O ATOM 33 CB VAL A 3 -0.628 4.749 -7.053 1.00 0.63 C ATOM 34 CG1 VAL A 3 -1.294 4.927 -8.414 1.00 0.75 C ATOM 35 CG2 VAL A 3 -1.643 5.077 -5.954 1.00 0.55 C ATOM 0 H VAL A 3 0.088 3.423 -9.036 1.00 0.72 H new ATOM 0 HA VAL A 3 0.650 3.207 -6.196 1.00 0.59 H new ATOM 0 HB VAL A 3 0.230 5.415 -6.961 1.00 0.63 H new ATOM 0 HG11 VAL A 3 -1.628 5.959 -8.523 1.00 0.75 H new ATOM 0 HG12 VAL A 3 -0.579 4.692 -9.202 1.00 0.75 H new ATOM 0 HG13 VAL A 3 -2.151 4.258 -8.490 1.00 0.75 H new ATOM 0 HG21 VAL A 3 -1.969 6.112 -6.057 1.00 0.55 H new ATOM 0 HG22 VAL A 3 -2.504 4.415 -6.045 1.00 0.55 H new ATOM 0 HG23 VAL A 3 -1.180 4.938 -4.977 1.00 0.55 H new ATOM 45 N ASP A 4 -2.214 2.101 -7.315 1.00 0.72 N ATOM 46 CA ASP A 4 -3.368 1.277 -6.891 1.00 0.66 C ATOM 47 C ASP A 4 -2.932 -0.155 -6.742 1.00 0.69 C ATOM 48 O ASP A 4 -3.734 -1.067 -6.728 1.00 0.71 O ATOM 49 CB ASP A 4 -4.469 1.376 -7.954 1.00 0.81 C ATOM 50 CG ASP A 4 -3.848 1.213 -9.346 1.00 1.21 C ATOM 51 OD1 ASP A 4 -3.624 0.069 -9.704 1.00 1.34 O ATOM 52 OD2 ASP A 4 -3.634 2.239 -9.967 1.00 1.46 O ATOM 0 H ASP A 4 -2.185 2.349 -8.304 1.00 0.72 H new ATOM 0 HA ASP A 4 -3.750 1.636 -5.935 1.00 0.66 H new ATOM 0 HB2 ASP A 4 -5.222 0.605 -7.787 1.00 0.81 H new ATOM 0 HB3 ASP A 4 -4.976 2.338 -7.880 1.00 0.81 H new ATOM 57 N GLU A 5 -1.647 -0.311 -6.651 1.00 0.74 N ATOM 58 CA GLU A 5 -1.080 -1.664 -6.496 1.00 0.87 C ATOM 59 C GLU A 5 -0.264 -1.733 -5.213 1.00 0.79 C ATOM 60 O GLU A 5 -0.293 -2.728 -4.523 1.00 0.94 O ATOM 61 CB GLU A 5 -0.161 -1.944 -7.692 1.00 0.94 C ATOM 62 CG GLU A 5 0.186 -3.433 -7.729 1.00 1.19 C ATOM 63 CD GLU A 5 -1.023 -4.240 -8.222 1.00 1.68 C ATOM 64 OE1 GLU A 5 -1.918 -3.608 -8.757 1.00 0.54 O ATOM 65 OE2 GLU A 5 -0.979 -5.444 -8.036 1.00 3.62 O ATOM 0 H GLU A 5 -0.964 0.446 -6.678 1.00 0.74 H new ATOM 0 HA GLU A 5 -1.882 -2.401 -6.451 1.00 0.87 H new ATOM 0 HB2 GLU A 5 -0.653 -1.651 -8.619 1.00 0.94 H new ATOM 0 HB3 GLU A 5 0.749 -1.349 -7.612 1.00 0.94 H new ATOM 0 HG2 GLU A 5 1.039 -3.600 -8.387 1.00 1.19 H new ATOM 0 HG3 GLU A 5 0.479 -3.772 -6.735 1.00 1.19 H new ATOM 72 N CYS A 6 0.444 -0.670 -4.916 1.00 0.61 N ATOM 73 CA CYS A 6 1.266 -0.672 -3.671 1.00 0.61 C ATOM 74 C CYS A 6 0.521 -0.021 -2.498 1.00 0.66 C ATOM 75 O CYS A 6 0.578 -0.515 -1.395 1.00 0.73 O ATOM 76 CB CYS A 6 2.585 0.085 -3.912 1.00 0.49 C ATOM 77 SG CYS A 6 3.512 -0.314 -5.415 1.00 0.28 S ATOM 0 H CYS A 6 0.487 0.184 -5.472 1.00 0.61 H new ATOM 0 HA CYS A 6 1.470 -1.712 -3.414 1.00 0.61 H new ATOM 0 HB2 CYS A 6 2.363 1.152 -3.926 1.00 0.49 H new ATOM 0 HB3 CYS A 6 3.237 -0.093 -3.057 1.00 0.49 H new ATOM 82 N CYS A 7 -0.207 1.043 -2.738 1.00 0.65 N ATOM 83 CA CYS A 7 -0.917 1.662 -1.581 1.00 0.77 C ATOM 84 C CYS A 7 -2.131 0.825 -1.218 1.00 0.76 C ATOM 85 O CYS A 7 -2.707 0.957 -0.158 1.00 0.92 O ATOM 86 CB CYS A 7 -1.377 3.080 -1.971 1.00 0.98 C ATOM 87 SG CYS A 7 -2.055 4.124 -0.655 1.00 1.04 S ATOM 0 H CYS A 7 -0.337 1.492 -3.644 1.00 0.65 H new ATOM 0 HA CYS A 7 -0.243 1.712 -0.726 1.00 0.77 H new ATOM 0 HB2 CYS A 7 -0.527 3.601 -2.411 1.00 0.98 H new ATOM 0 HB3 CYS A 7 -2.133 2.987 -2.751 1.00 0.98 H new ATOM 92 N LEU A 8 -2.484 -0.024 -2.132 1.00 1.02 N ATOM 93 CA LEU A 8 -3.635 -0.911 -1.947 1.00 1.02 C ATOM 94 C LEU A 8 -3.227 -2.343 -1.547 1.00 1.03 C ATOM 95 O LEU A 8 -3.821 -2.928 -0.662 1.00 0.88 O ATOM 96 CB LEU A 8 -4.315 -0.896 -3.325 1.00 0.99 C ATOM 97 CG LEU A 8 -5.167 0.371 -3.419 1.00 1.42 C ATOM 98 CD1 LEU A 8 -4.272 1.614 -3.398 1.00 3.08 C ATOM 99 CD2 LEU A 8 -6.012 0.319 -4.698 1.00 2.28 C ATOM 0 H LEU A 8 -2.002 -0.137 -3.024 1.00 1.02 H new ATOM 0 HA LEU A 8 -4.281 -0.578 -1.135 1.00 1.02 H new ATOM 0 HB2 LEU A 8 -3.568 -0.912 -4.119 1.00 0.99 H new ATOM 0 HB3 LEU A 8 -4.936 -1.783 -3.453 1.00 0.99 H new ATOM 0 HG LEU A 8 -5.835 0.428 -2.560 1.00 1.42 H new ATOM 0 HD11 LEU A 8 -4.891 2.509 -3.466 1.00 3.08 H new ATOM 0 HD12 LEU A 8 -3.702 1.636 -2.469 1.00 3.08 H new ATOM 0 HD13 LEU A 8 -3.586 1.583 -4.244 1.00 3.08 H new ATOM 0 HD21 LEU A 8 -6.621 1.220 -4.769 1.00 2.28 H new ATOM 0 HD22 LEU A 8 -5.355 0.256 -5.566 1.00 2.28 H new ATOM 0 HD23 LEU A 8 -6.661 -0.556 -4.670 1.00 2.28 H new ATOM 111 N ARG A 9 -2.229 -2.876 -2.199 1.00 1.22 N ATOM 112 CA ARG A 9 -1.773 -4.261 -1.876 1.00 1.24 C ATOM 113 C ARG A 9 -0.250 -4.381 -2.024 1.00 1.17 C ATOM 114 O ARG A 9 0.383 -3.448 -2.449 1.00 1.16 O ATOM 115 CB ARG A 9 -2.458 -5.192 -2.890 1.00 1.23 C ATOM 116 CG ARG A 9 -3.167 -4.372 -3.966 1.00 1.21 C ATOM 117 CD ARG A 9 -3.717 -5.320 -5.026 1.00 1.21 C ATOM 118 NE ARG A 9 -2.577 -6.052 -5.639 1.00 2.28 N ATOM 119 CZ ARG A 9 -2.806 -6.904 -6.597 1.00 2.39 C ATOM 120 NH1 ARG A 9 -3.230 -6.454 -7.748 1.00 2.53 N ATOM 121 NH2 ARG A 9 -2.623 -8.175 -6.369 1.00 2.33 N ATOM 0 H ARG A 9 -1.708 -2.412 -2.943 1.00 1.22 H new ATOM 0 HA ARG A 9 -2.028 -4.519 -0.848 1.00 1.24 H new ATOM 0 HB2 ARG A 9 -1.718 -5.847 -3.350 1.00 1.23 H new ATOM 0 HB3 ARG A 9 -3.176 -5.833 -2.379 1.00 1.23 H new ATOM 0 HG2 ARG A 9 -3.976 -3.790 -3.525 1.00 1.21 H new ATOM 0 HG3 ARG A 9 -2.473 -3.663 -4.418 1.00 1.21 H new ATOM 0 HD2 ARG A 9 -4.421 -6.021 -4.579 1.00 1.21 H new ATOM 0 HD3 ARG A 9 -4.263 -4.762 -5.787 1.00 1.21 H new ATOM 0 HE ARG A 9 -1.625 -5.888 -5.312 1.00 2.28 H new ATOM 0 HH11 ARG A 9 -3.375 -5.453 -7.882 1.00 2.53 H new ATOM 0 HH12 ARG A 9 -3.416 -7.103 -8.512 1.00 2.53 H new ATOM 0 HH21 ARG A 9 -2.305 -8.488 -5.452 1.00 2.33 H new ATOM 0 HH22 ARG A 9 -2.798 -8.856 -7.108 1.00 2.33 H new ATOM 135 N PRO A 10 0.336 -5.503 -1.628 1.00 1.16 N ATOM 136 CA PRO A 10 1.795 -5.682 -1.748 1.00 1.10 C ATOM 137 C PRO A 10 2.349 -5.111 -3.042 1.00 1.11 C ATOM 138 O PRO A 10 1.625 -4.721 -3.937 1.00 1.19 O ATOM 139 CB PRO A 10 1.987 -7.203 -1.675 1.00 1.05 C ATOM 140 CG PRO A 10 0.708 -7.783 -1.013 1.00 1.17 C ATOM 141 CD PRO A 10 -0.356 -6.664 -1.003 1.00 1.22 C ATOM 0 HA PRO A 10 2.335 -5.148 -0.966 1.00 1.10 H new ATOM 0 HB2 PRO A 10 2.132 -7.623 -2.670 1.00 1.05 H new ATOM 0 HB3 PRO A 10 2.873 -7.454 -1.091 1.00 1.05 H new ATOM 0 HG2 PRO A 10 0.348 -8.650 -1.568 1.00 1.17 H new ATOM 0 HG3 PRO A 10 0.920 -8.120 0.002 1.00 1.17 H new ATOM 0 HD2 PRO A 10 -1.243 -6.951 -1.568 1.00 1.22 H new ATOM 0 HD3 PRO A 10 -0.684 -6.434 0.011 1.00 1.22 H new ATOM 149 N CYS A 11 3.641 -5.097 -3.103 1.00 1.07 N ATOM 150 CA CYS A 11 4.329 -4.579 -4.269 1.00 1.10 C ATOM 151 C CYS A 11 5.774 -5.022 -4.140 1.00 0.89 C ATOM 152 O CYS A 11 6.669 -4.428 -4.693 1.00 0.97 O ATOM 153 CB CYS A 11 4.224 -3.045 -4.280 1.00 1.57 C ATOM 154 SG CYS A 11 3.269 -2.307 -5.634 1.00 1.36 S ATOM 0 H CYS A 11 4.254 -5.437 -2.362 1.00 1.07 H new ATOM 0 HA CYS A 11 3.897 -4.946 -5.200 1.00 1.10 H new ATOM 0 HB2 CYS A 11 3.780 -2.727 -3.337 1.00 1.57 H new ATOM 0 HB3 CYS A 11 5.233 -2.634 -4.311 1.00 1.57 H new ATOM 159 N SER A 12 5.959 -6.043 -3.341 1.00 0.84 N ATOM 160 CA SER A 12 7.342 -6.583 -3.137 1.00 1.08 C ATOM 161 C SER A 12 8.143 -6.488 -4.440 1.00 0.82 C ATOM 162 O SER A 12 7.634 -6.812 -5.491 1.00 0.61 O ATOM 163 CB SER A 12 7.220 -8.056 -2.733 1.00 1.35 C ATOM 164 OG SER A 12 7.693 -8.092 -1.396 1.00 1.41 O ATOM 0 H SER A 12 5.222 -6.523 -2.825 1.00 0.84 H new ATOM 0 HA SER A 12 7.854 -6.008 -2.366 1.00 1.08 H new ATOM 0 HB2 SER A 12 6.189 -8.403 -2.800 1.00 1.35 H new ATOM 0 HB3 SER A 12 7.815 -8.698 -3.383 1.00 1.35 H new ATOM 0 HG SER A 12 7.646 -9.010 -1.057 1.00 1.41 H new ATOM 170 N VAL A 13 9.378 -6.042 -4.328 1.00 1.01 N ATOM 171 CA VAL A 13 10.276 -5.891 -5.511 1.00 0.83 C ATOM 172 C VAL A 13 9.796 -6.577 -6.787 1.00 0.76 C ATOM 173 O VAL A 13 9.724 -5.956 -7.824 1.00 0.67 O ATOM 174 CB VAL A 13 11.665 -6.439 -5.128 1.00 1.30 C ATOM 175 CG1 VAL A 13 11.918 -7.856 -5.676 1.00 1.70 C ATOM 176 CG2 VAL A 13 12.691 -5.505 -5.730 1.00 1.12 C ATOM 0 H VAL A 13 9.805 -5.772 -3.442 1.00 1.01 H new ATOM 0 HA VAL A 13 10.294 -4.828 -5.751 1.00 0.83 H new ATOM 0 HB VAL A 13 11.728 -6.496 -4.041 1.00 1.30 H new ATOM 0 HG11 VAL A 13 12.911 -8.190 -5.375 1.00 1.70 H new ATOM 0 HG12 VAL A 13 11.169 -8.540 -5.277 1.00 1.70 H new ATOM 0 HG13 VAL A 13 11.854 -7.842 -6.764 1.00 1.70 H new ATOM 0 HG21 VAL A 13 13.693 -5.857 -5.483 1.00 1.12 H new ATOM 0 HG22 VAL A 13 12.572 -5.483 -6.813 1.00 1.12 H new ATOM 0 HG23 VAL A 13 12.549 -4.502 -5.329 1.00 1.12 H new ATOM 186 N ASP A 14 9.466 -7.825 -6.696 1.00 1.05 N ATOM 187 CA ASP A 14 9.004 -8.528 -7.917 1.00 1.26 C ATOM 188 C ASP A 14 7.804 -7.837 -8.548 1.00 1.16 C ATOM 189 O ASP A 14 7.288 -8.290 -9.553 1.00 1.60 O ATOM 190 CB ASP A 14 8.595 -9.953 -7.537 1.00 1.58 C ATOM 191 CG ASP A 14 9.708 -10.922 -7.938 1.00 1.89 C ATOM 192 OD1 ASP A 14 10.825 -10.667 -7.517 1.00 2.31 O ATOM 193 OD2 ASP A 14 9.378 -11.862 -8.641 1.00 1.80 O ATOM 0 H ASP A 14 9.494 -8.385 -5.844 1.00 1.05 H new ATOM 0 HA ASP A 14 9.821 -8.525 -8.638 1.00 1.26 H new ATOM 0 HB2 ASP A 14 8.410 -10.017 -6.465 1.00 1.58 H new ATOM 0 HB3 ASP A 14 7.665 -10.222 -8.037 1.00 1.58 H new ATOM 198 N VAL A 15 7.392 -6.753 -7.953 1.00 0.71 N ATOM 199 CA VAL A 15 6.231 -6.010 -8.492 1.00 0.90 C ATOM 200 C VAL A 15 6.665 -4.624 -8.969 1.00 0.91 C ATOM 201 O VAL A 15 5.996 -4.004 -9.771 1.00 1.22 O ATOM 202 CB VAL A 15 5.206 -5.853 -7.367 1.00 0.94 C ATOM 203 CG1 VAL A 15 4.004 -5.092 -7.910 1.00 1.38 C ATOM 204 CG2 VAL A 15 4.763 -7.234 -6.861 1.00 0.85 C ATOM 0 H VAL A 15 7.813 -6.352 -7.115 1.00 0.71 H new ATOM 0 HA VAL A 15 5.804 -6.553 -9.335 1.00 0.90 H new ATOM 0 HB VAL A 15 5.651 -5.306 -6.536 1.00 0.94 H new ATOM 0 HG11 VAL A 15 3.263 -4.971 -7.120 1.00 1.38 H new ATOM 0 HG12 VAL A 15 4.323 -4.111 -8.261 1.00 1.38 H new ATOM 0 HG13 VAL A 15 3.565 -5.649 -8.738 1.00 1.38 H new ATOM 0 HG21 VAL A 15 4.034 -7.111 -6.060 1.00 0.85 H new ATOM 0 HG22 VAL A 15 4.312 -7.794 -7.680 1.00 0.85 H new ATOM 0 HG23 VAL A 15 5.629 -7.778 -6.483 1.00 0.85 H new ATOM 214 N LEU A 16 7.783 -4.170 -8.463 1.00 0.77 N ATOM 215 CA LEU A 16 8.287 -2.830 -8.872 1.00 0.88 C ATOM 216 C LEU A 16 9.309 -3.032 -9.953 1.00 0.75 C ATOM 217 O LEU A 16 9.484 -2.212 -10.835 1.00 0.78 O ATOM 218 CB LEU A 16 8.950 -2.149 -7.672 1.00 0.97 C ATOM 219 CG LEU A 16 7.959 -2.156 -6.515 1.00 1.17 C ATOM 220 CD1 LEU A 16 8.557 -1.400 -5.334 1.00 1.35 C ATOM 221 CD2 LEU A 16 6.670 -1.467 -6.959 1.00 0.90 C ATOM 0 H LEU A 16 8.364 -4.668 -7.788 1.00 0.77 H new ATOM 0 HA LEU A 16 7.467 -2.207 -9.230 1.00 0.88 H new ATOM 0 HB2 LEU A 16 9.864 -2.674 -7.393 1.00 0.97 H new ATOM 0 HB3 LEU A 16 9.234 -1.127 -7.924 1.00 0.97 H new ATOM 0 HG LEU A 16 7.744 -3.183 -6.218 1.00 1.17 H new ATOM 0 HD11 LEU A 16 7.850 -1.403 -4.504 1.00 1.35 H new ATOM 0 HD12 LEU A 16 9.483 -1.884 -5.024 1.00 1.35 H new ATOM 0 HD13 LEU A 16 8.766 -0.372 -5.629 1.00 1.35 H new ATOM 0 HD21 LEU A 16 5.955 -1.468 -6.136 1.00 0.90 H new ATOM 0 HD22 LEU A 16 6.888 -0.439 -7.249 1.00 0.90 H new ATOM 0 HD23 LEU A 16 6.246 -2.002 -7.809 1.00 0.90 H new ATOM 233 N LEU A 17 9.966 -4.137 -9.850 1.00 0.67 N ATOM 234 CA LEU A 17 10.984 -4.467 -10.838 1.00 0.66 C ATOM 235 C LEU A 17 10.231 -4.913 -12.083 1.00 0.41 C ATOM 236 O LEU A 17 10.766 -4.996 -13.171 1.00 0.63 O ATOM 237 CB LEU A 17 11.875 -5.559 -10.191 1.00 0.80 C ATOM 238 CG LEU A 17 11.663 -6.948 -10.806 1.00 2.64 C ATOM 239 CD1 LEU A 17 12.191 -6.979 -12.244 1.00 4.35 C ATOM 240 CD2 LEU A 17 12.455 -7.970 -9.997 1.00 3.32 C ATOM 0 H LEU A 17 9.834 -4.829 -9.112 1.00 0.67 H new ATOM 0 HA LEU A 17 11.641 -3.649 -11.133 1.00 0.66 H new ATOM 0 HB2 LEU A 17 12.922 -5.276 -10.298 1.00 0.80 H new ATOM 0 HB3 LEU A 17 11.665 -5.605 -9.122 1.00 0.80 H new ATOM 0 HG LEU A 17 10.597 -7.177 -10.798 1.00 2.64 H new ATOM 0 HD11 LEU A 17 12.034 -7.971 -12.668 1.00 4.35 H new ATOM 0 HD12 LEU A 17 11.659 -6.240 -12.843 1.00 4.35 H new ATOM 0 HD13 LEU A 17 13.256 -6.748 -12.245 1.00 4.35 H new ATOM 0 HD21 LEU A 17 12.312 -8.962 -10.425 1.00 3.32 H new ATOM 0 HD22 LEU A 17 13.514 -7.713 -10.023 1.00 3.32 H new ATOM 0 HD23 LEU A 17 12.106 -7.966 -8.964 1.00 3.32 H new ATOM 252 N SER A 18 8.943 -5.075 -11.895 1.00 0.24 N ATOM 253 CA SER A 18 8.080 -5.506 -13.017 1.00 0.41 C ATOM 254 C SER A 18 7.521 -4.309 -13.789 1.00 0.36 C ATOM 255 O SER A 18 7.218 -4.431 -14.958 1.00 0.42 O ATOM 256 CB SER A 18 6.903 -6.298 -12.439 1.00 0.76 C ATOM 257 OG SER A 18 6.426 -7.058 -13.541 1.00 1.49 O ATOM 0 H SER A 18 8.461 -4.925 -11.009 1.00 0.24 H new ATOM 0 HA SER A 18 8.677 -6.109 -13.701 1.00 0.41 H new ATOM 0 HB2 SER A 18 7.219 -6.941 -11.618 1.00 0.76 H new ATOM 0 HB3 SER A 18 6.131 -5.636 -12.046 1.00 0.76 H new ATOM 0 HG SER A 18 5.663 -7.603 -13.257 1.00 1.49 H new ATOM 263 N TYR A 19 7.380 -3.171 -13.143 1.00 0.36 N ATOM 264 CA TYR A 19 6.836 -2.004 -13.898 1.00 0.45 C ATOM 265 C TYR A 19 7.869 -1.474 -14.883 1.00 0.59 C ATOM 266 O TYR A 19 7.531 -0.861 -15.876 1.00 0.76 O ATOM 267 CB TYR A 19 6.498 -0.868 -12.928 1.00 0.62 C ATOM 268 CG TYR A 19 5.080 -1.050 -12.402 1.00 0.52 C ATOM 269 CD1 TYR A 19 3.994 -0.750 -13.192 1.00 1.17 C ATOM 270 CD2 TYR A 19 4.868 -1.552 -11.143 1.00 1.20 C ATOM 271 CE1 TYR A 19 2.716 -0.957 -12.728 1.00 0.97 C ATOM 272 CE2 TYR A 19 3.597 -1.760 -10.675 1.00 1.35 C ATOM 273 CZ TYR A 19 2.504 -1.471 -11.464 1.00 0.44 C ATOM 274 OH TYR A 19 1.223 -1.726 -11.021 1.00 0.49 O ATOM 0 H TYR A 19 7.610 -3.007 -12.163 1.00 0.36 H new ATOM 0 HA TYR A 19 5.946 -2.337 -14.431 1.00 0.45 H new ATOM 0 HB2 TYR A 19 7.206 -0.861 -12.099 1.00 0.62 H new ATOM 0 HB3 TYR A 19 6.589 0.094 -13.433 1.00 0.62 H new ATOM 0 HD1 TYR A 19 4.146 -0.349 -14.183 1.00 1.17 H new ATOM 0 HD2 TYR A 19 5.713 -1.786 -10.513 1.00 1.20 H new ATOM 0 HE1 TYR A 19 1.872 -0.716 -13.357 1.00 0.97 H new ATOM 0 HE2 TYR A 19 3.450 -2.154 -9.680 1.00 1.35 H new ATOM 0 HH TYR A 19 1.257 -2.086 -10.110 1.00 0.49 H new ATOM 284 N CYS A 20 9.113 -1.721 -14.585 1.00 0.54 N ATOM 285 CA CYS A 20 10.187 -1.240 -15.488 1.00 0.69 C ATOM 286 C CYS A 20 9.913 -1.657 -16.932 1.00 1.21 C ATOM 287 O CYS A 20 10.235 -0.862 -17.797 1.00 1.85 O ATOM 288 CB CYS A 20 11.513 -1.864 -15.038 1.00 1.47 C ATOM 289 SG CYS A 20 12.509 -0.943 -13.833 1.00 1.90 S ATOM 290 OXT CYS A 20 9.391 -2.750 -17.090 1.00 1.09 O ATOM 0 H CYS A 20 9.429 -2.232 -13.760 1.00 0.54 H new ATOM 0 HA CYS A 20 10.229 -0.152 -15.442 1.00 0.69 H new ATOM 0 HB2 CYS A 20 11.296 -2.845 -14.615 1.00 1.47 H new ATOM 0 HB3 CYS A 20 12.125 -2.028 -15.925 1.00 1.47 H new ATOM 401 N THR B 5 2.994 0.709 2.730 1.00 0.91 N ATOM 402 CA THR B 5 3.258 1.122 1.348 1.00 0.79 C ATOM 403 C THR B 5 3.110 2.623 1.190 1.00 0.69 C ATOM 404 O THR B 5 2.630 3.312 2.068 1.00 0.61 O ATOM 405 CB THR B 5 2.294 0.382 0.422 1.00 0.74 C ATOM 406 OG1 THR B 5 1.018 0.518 1.024 1.00 0.62 O ATOM 407 CG2 THR B 5 2.587 -1.132 0.442 1.00 0.88 C ATOM 0 HA THR B 5 4.285 0.869 1.085 1.00 0.79 H new ATOM 0 HB THR B 5 2.371 0.772 -0.593 1.00 0.74 H new ATOM 0 HG1 THR B 5 0.347 0.061 0.475 1.00 0.62 H new ATOM 0 HG21 THR B 5 1.892 -1.646 -0.222 1.00 0.88 H new ATOM 0 HG22 THR B 5 3.609 -1.309 0.106 1.00 0.88 H new ATOM 0 HG23 THR B 5 2.467 -1.512 1.456 1.00 0.88 H new ATOM 415 N TYR B 6 3.526 3.082 0.059 1.00 0.91 N ATOM 416 CA TYR B 6 3.459 4.518 -0.251 1.00 0.96 C ATOM 417 C TYR B 6 2.237 4.819 -1.118 1.00 0.85 C ATOM 418 O TYR B 6 1.487 3.922 -1.423 1.00 0.87 O ATOM 419 CB TYR B 6 4.739 4.759 -1.013 1.00 0.88 C ATOM 420 CG TYR B 6 5.645 3.578 -0.657 1.00 0.78 C ATOM 421 CD1 TYR B 6 6.010 3.326 0.665 1.00 0.73 C ATOM 422 CD2 TYR B 6 5.989 2.660 -1.625 1.00 0.74 C ATOM 423 CE1 TYR B 6 6.691 2.181 0.992 1.00 0.65 C ATOM 424 CE2 TYR B 6 6.668 1.513 -1.295 1.00 0.66 C ATOM 425 CZ TYR B 6 7.028 1.261 0.017 1.00 0.62 C ATOM 426 OH TYR B 6 7.711 0.107 0.348 1.00 0.56 O ATOM 0 H TYR B 6 3.921 2.505 -0.684 1.00 0.91 H new ATOM 0 HA TYR B 6 3.363 5.152 0.630 1.00 0.96 H new ATOM 0 HB2 TYR B 6 4.556 4.805 -2.086 1.00 0.88 H new ATOM 0 HB3 TYR B 6 5.196 5.706 -0.726 1.00 0.88 H new ATOM 0 HD1 TYR B 6 5.755 4.037 1.437 1.00 0.73 H new ATOM 0 HD2 TYR B 6 5.722 2.845 -2.655 1.00 0.74 H new ATOM 0 HE1 TYR B 6 6.966 1.997 2.020 1.00 0.65 H new ATOM 0 HE2 TYR B 6 6.923 0.801 -2.066 1.00 0.66 H new ATOM 0 HH TYR B 6 7.864 -0.426 -0.460 1.00 0.56 H new ATOM 436 N CYS B 7 2.060 6.054 -1.518 1.00 0.78 N ATOM 437 CA CYS B 7 0.868 6.359 -2.365 1.00 0.69 C ATOM 438 C CYS B 7 1.029 7.664 -3.150 1.00 0.49 C ATOM 439 O CYS B 7 1.275 8.707 -2.582 1.00 0.79 O ATOM 440 CB CYS B 7 -0.345 6.496 -1.438 1.00 0.96 C ATOM 441 SG CYS B 7 -0.503 5.291 -0.095 1.00 1.03 S ATOM 0 H CYS B 7 2.670 6.843 -1.303 1.00 0.78 H new ATOM 0 HA CYS B 7 0.746 5.552 -3.087 1.00 0.69 H new ATOM 0 HB2 CYS B 7 -0.322 7.492 -0.996 1.00 0.96 H new ATOM 0 HB3 CYS B 7 -1.245 6.440 -2.050 1.00 0.96 H new ATOM 446 N GLY B 8 0.853 7.562 -4.449 1.00 0.19 N ATOM 447 CA GLY B 8 0.977 8.755 -5.346 1.00 0.31 C ATOM 448 C GLY B 8 2.296 9.502 -5.121 1.00 0.45 C ATOM 449 O GLY B 8 2.550 9.954 -4.031 1.00 0.93 O ATOM 0 H GLY B 8 0.626 6.691 -4.929 1.00 0.19 H new ATOM 0 HA2 GLY B 8 0.913 8.436 -6.386 1.00 0.31 H new ATOM 0 HA3 GLY B 8 0.141 9.432 -5.168 1.00 0.31 H new ATOM 453 N ARG B 9 3.080 9.617 -6.185 1.00 0.56 N ATOM 454 CA ARG B 9 4.413 10.324 -6.134 1.00 0.71 C ATOM 455 C ARG B 9 5.531 9.361 -5.814 1.00 0.83 C ATOM 456 O ARG B 9 6.442 9.155 -6.588 1.00 0.96 O ATOM 457 CB ARG B 9 4.444 11.369 -5.024 1.00 0.62 C ATOM 458 CG ARG B 9 5.728 12.188 -5.146 1.00 0.90 C ATOM 459 CD ARG B 9 6.571 11.968 -3.889 1.00 1.30 C ATOM 460 NE ARG B 9 5.719 12.248 -2.701 1.00 1.49 N ATOM 461 CZ ARG B 9 6.102 13.129 -1.822 1.00 1.61 C ATOM 462 NH1 ARG B 9 6.906 12.758 -0.864 1.00 2.63 N ATOM 463 NH2 ARG B 9 5.665 14.356 -1.932 1.00 1.27 N ATOM 0 H ARG B 9 2.843 9.241 -7.103 1.00 0.56 H new ATOM 0 HA ARG B 9 4.545 10.780 -7.115 1.00 0.71 H new ATOM 0 HB2 ARG B 9 3.574 12.021 -5.097 1.00 0.62 H new ATOM 0 HB3 ARG B 9 4.398 10.884 -4.049 1.00 0.62 H new ATOM 0 HG2 ARG B 9 6.286 11.886 -6.033 1.00 0.90 H new ATOM 0 HG3 ARG B 9 5.492 13.246 -5.262 1.00 0.90 H new ATOM 0 HD2 ARG B 9 6.944 10.944 -3.856 1.00 1.30 H new ATOM 0 HD3 ARG B 9 7.441 12.624 -3.896 1.00 1.30 H new ATOM 0 HE ARG B 9 4.837 11.751 -2.576 1.00 1.49 H new ATOM 0 HH11 ARG B 9 7.225 11.791 -0.812 1.00 2.63 H new ATOM 0 HH12 ARG B 9 7.216 13.435 -0.167 1.00 2.63 H new ATOM 0 HH21 ARG B 9 5.037 14.607 -2.695 1.00 1.27 H new ATOM 0 HH22 ARG B 9 5.952 15.062 -1.255 1.00 1.27 H new ATOM 477 N HIS B 10 5.443 8.831 -4.644 1.00 0.86 N ATOM 478 CA HIS B 10 6.455 7.877 -4.187 1.00 0.99 C ATOM 479 C HIS B 10 6.636 6.822 -5.253 1.00 1.06 C ATOM 480 O HIS B 10 7.675 6.208 -5.362 1.00 1.39 O ATOM 481 CB HIS B 10 5.916 7.253 -2.905 1.00 1.03 C ATOM 482 CG HIS B 10 5.322 8.379 -2.050 1.00 1.17 C ATOM 483 ND1 HIS B 10 4.375 9.141 -2.409 1.00 2.80 N ATOM 484 CD2 HIS B 10 5.714 8.861 -0.823 1.00 1.19 C ATOM 485 CE1 HIS B 10 4.162 10.046 -1.534 1.00 2.78 C ATOM 486 NE2 HIS B 10 4.972 9.931 -0.496 1.00 1.07 N ATOM 0 H HIS B 10 4.698 9.024 -3.975 1.00 0.86 H new ATOM 0 HA HIS B 10 7.419 8.352 -4.003 1.00 0.99 H new ATOM 0 HB2 HIS B 10 5.156 6.506 -3.134 1.00 1.03 H new ATOM 0 HB3 HIS B 10 6.713 6.742 -2.364 1.00 1.03 H new ATOM 0 HD2 HIS B 10 6.501 8.442 -0.214 1.00 1.19 H new ATOM 0 HE1 HIS B 10 3.409 10.814 -1.631 1.00 2.78 H new ATOM 0 HE2 HIS B 10 5.021 10.510 0.343 1.00 1.07 H new ATOM 494 N LEU B 11 5.611 6.648 -6.034 1.00 0.80 N ATOM 495 CA LEU B 11 5.688 5.644 -7.110 1.00 0.85 C ATOM 496 C LEU B 11 6.465 6.235 -8.270 1.00 0.87 C ATOM 497 O LEU B 11 7.116 5.525 -9.012 1.00 0.93 O ATOM 498 CB LEU B 11 4.276 5.299 -7.599 1.00 0.80 C ATOM 499 CG LEU B 11 3.388 4.791 -6.443 1.00 0.80 C ATOM 500 CD1 LEU B 11 4.160 3.823 -5.539 1.00 0.92 C ATOM 501 CD2 LEU B 11 2.865 5.954 -5.597 1.00 1.68 C ATOM 0 H LEU B 11 4.730 7.158 -5.970 1.00 0.80 H new ATOM 0 HA LEU B 11 6.177 4.745 -6.734 1.00 0.85 H new ATOM 0 HB2 LEU B 11 3.820 6.180 -8.050 1.00 0.80 H new ATOM 0 HB3 LEU B 11 4.335 4.537 -8.377 1.00 0.80 H new ATOM 0 HG LEU B 11 2.545 4.267 -6.893 1.00 0.80 H new ATOM 0 HD11 LEU B 11 3.510 3.481 -4.733 1.00 0.92 H new ATOM 0 HD12 LEU B 11 4.494 2.966 -6.124 1.00 0.92 H new ATOM 0 HD13 LEU B 11 5.026 4.333 -5.116 1.00 0.92 H new ATOM 0 HD21 LEU B 11 2.243 5.566 -4.790 1.00 1.68 H new ATOM 0 HD22 LEU B 11 3.706 6.503 -5.174 1.00 1.68 H new ATOM 0 HD23 LEU B 11 2.273 6.622 -6.223 1.00 1.68 H new ATOM 513 N ALA B 12 6.389 7.532 -8.411 1.00 0.83 N ATOM 514 CA ALA B 12 7.134 8.156 -9.528 1.00 0.86 C ATOM 515 C ALA B 12 8.581 8.363 -9.114 1.00 0.95 C ATOM 516 O ALA B 12 9.427 8.698 -9.921 1.00 1.04 O ATOM 517 CB ALA B 12 6.504 9.512 -9.845 1.00 0.93 C ATOM 0 H ALA B 12 5.857 8.167 -7.816 1.00 0.83 H new ATOM 0 HA ALA B 12 7.094 7.511 -10.406 1.00 0.86 H new ATOM 0 HB1 ALA B 12 7.045 9.981 -10.667 1.00 0.93 H new ATOM 0 HB2 ALA B 12 5.461 9.371 -10.130 1.00 0.93 H new ATOM 0 HB3 ALA B 12 6.556 10.152 -8.964 1.00 0.93 H new ATOM 523 N ARG B 13 8.822 8.155 -7.851 1.00 0.94 N ATOM 524 CA ARG B 13 10.193 8.319 -7.316 1.00 1.06 C ATOM 525 C ARG B 13 10.771 6.941 -7.017 1.00 0.93 C ATOM 526 O ARG B 13 11.971 6.758 -6.966 1.00 1.00 O ATOM 527 CB ARG B 13 10.087 9.157 -6.023 1.00 1.29 C ATOM 528 CG ARG B 13 11.404 9.135 -5.228 1.00 1.35 C ATOM 529 CD ARG B 13 12.511 9.821 -6.035 1.00 1.37 C ATOM 530 NE ARG B 13 13.142 10.875 -5.189 1.00 2.03 N ATOM 531 CZ ARG B 13 12.590 12.059 -5.122 1.00 2.78 C ATOM 532 NH1 ARG B 13 12.870 12.942 -6.042 1.00 4.19 N ATOM 533 NH2 ARG B 13 11.783 12.324 -4.132 1.00 2.61 N ATOM 0 H ARG B 13 8.121 7.877 -7.165 1.00 0.94 H new ATOM 0 HA ARG B 13 10.846 8.821 -8.030 1.00 1.06 H new ATOM 0 HB2 ARG B 13 9.830 10.186 -6.275 1.00 1.29 H new ATOM 0 HB3 ARG B 13 9.279 8.769 -5.402 1.00 1.29 H new ATOM 0 HG2 ARG B 13 11.271 9.642 -4.272 1.00 1.35 H new ATOM 0 HG3 ARG B 13 11.688 8.106 -5.006 1.00 1.35 H new ATOM 0 HD2 ARG B 13 13.258 9.091 -6.347 1.00 1.37 H new ATOM 0 HD3 ARG B 13 12.098 10.263 -6.942 1.00 1.37 H new ATOM 0 HE ARG B 13 13.996 10.674 -4.668 1.00 2.03 H new ATOM 0 HH11 ARG B 13 13.511 12.704 -6.799 1.00 4.19 H new ATOM 0 HH12 ARG B 13 12.448 13.870 -6.004 1.00 4.19 H new ATOM 0 HH21 ARG B 13 11.591 11.613 -3.426 1.00 2.61 H new ATOM 0 HH22 ARG B 13 11.344 13.242 -4.064 1.00 2.61 H new ATOM 547 N THR B 14 9.892 5.996 -6.823 1.00 0.79 N ATOM 548 CA THR B 14 10.355 4.619 -6.529 1.00 0.77 C ATOM 549 C THR B 14 10.867 3.940 -7.797 1.00 0.61 C ATOM 550 O THR B 14 11.905 3.320 -7.780 1.00 0.59 O ATOM 551 CB THR B 14 9.189 3.804 -5.976 1.00 0.67 C ATOM 552 OG1 THR B 14 8.901 4.367 -4.709 1.00 0.86 O ATOM 553 CG2 THR B 14 9.632 2.376 -5.661 1.00 0.87 C ATOM 0 H THR B 14 8.880 6.121 -6.856 1.00 0.79 H new ATOM 0 HA THR B 14 11.164 4.673 -5.801 1.00 0.77 H new ATOM 0 HB THR B 14 8.366 3.807 -6.691 1.00 0.67 H new ATOM 0 HG1 THR B 14 8.123 4.958 -4.783 1.00 0.86 H new ATOM 0 HG21 THR B 14 8.787 1.811 -5.268 1.00 0.87 H new ATOM 0 HG22 THR B 14 9.996 1.899 -6.571 1.00 0.87 H new ATOM 0 HG23 THR B 14 10.430 2.398 -4.919 1.00 0.87 H new ATOM 561 N LEU B 15 10.144 4.064 -8.885 1.00 0.50 N ATOM 562 CA LEU B 15 10.639 3.407 -10.126 1.00 0.37 C ATOM 563 C LEU B 15 11.779 4.213 -10.691 1.00 0.51 C ATOM 564 O LEU B 15 12.203 4.007 -11.806 1.00 0.52 O ATOM 565 CB LEU B 15 9.520 3.328 -11.178 1.00 0.29 C ATOM 566 CG LEU B 15 8.305 2.531 -10.658 1.00 0.21 C ATOM 567 CD1 LEU B 15 7.561 1.938 -11.859 1.00 0.51 C ATOM 568 CD2 LEU B 15 8.738 1.378 -9.743 1.00 0.42 C ATOM 0 H LEU B 15 9.264 4.574 -8.964 1.00 0.50 H new ATOM 0 HA LEU B 15 10.970 2.398 -9.880 1.00 0.37 H new ATOM 0 HB2 LEU B 15 9.205 4.335 -11.451 1.00 0.29 H new ATOM 0 HB3 LEU B 15 9.904 2.858 -12.083 1.00 0.29 H new ATOM 0 HG LEU B 15 7.669 3.208 -10.087 1.00 0.21 H new ATOM 0 HD11 LEU B 15 6.699 1.371 -11.509 1.00 0.51 H new ATOM 0 HD12 LEU B 15 7.225 2.743 -12.513 1.00 0.51 H new ATOM 0 HD13 LEU B 15 8.230 1.278 -12.411 1.00 0.51 H new ATOM 0 HD21 LEU B 15 7.857 0.839 -9.395 1.00 0.42 H new ATOM 0 HD22 LEU B 15 9.385 0.698 -10.297 1.00 0.42 H new ATOM 0 HD23 LEU B 15 9.280 1.778 -8.886 1.00 0.42 H new ATOM 580 N ALA B 16 12.229 5.139 -9.907 1.00 0.63 N ATOM 581 CA ALA B 16 13.346 5.991 -10.344 1.00 0.78 C ATOM 582 C ALA B 16 14.583 5.572 -9.591 1.00 0.87 C ATOM 583 O ALA B 16 15.675 6.017 -9.879 1.00 0.99 O ATOM 584 CB ALA B 16 13.016 7.439 -10.006 1.00 0.86 C ATOM 0 H ALA B 16 11.866 5.341 -8.975 1.00 0.63 H new ATOM 0 HA ALA B 16 13.510 5.892 -11.417 1.00 0.78 H new ATOM 0 HB1 ALA B 16 13.836 8.083 -10.324 1.00 0.86 H new ATOM 0 HB2 ALA B 16 12.102 7.734 -10.521 1.00 0.86 H new ATOM 0 HB3 ALA B 16 12.874 7.538 -8.930 1.00 0.86 H new ATOM 590 N ASP B 17 14.356 4.746 -8.606 1.00 0.84 N ATOM 591 CA ASP B 17 15.470 4.246 -7.782 1.00 0.95 C ATOM 592 C ASP B 17 15.620 2.758 -8.028 1.00 0.81 C ATOM 593 O ASP B 17 16.650 2.172 -7.755 1.00 0.79 O ATOM 594 CB ASP B 17 15.148 4.479 -6.300 1.00 1.06 C ATOM 595 CG ASP B 17 16.231 3.823 -5.443 1.00 1.17 C ATOM 596 OD1 ASP B 17 17.354 3.787 -5.920 1.00 2.42 O ATOM 597 OD2 ASP B 17 15.874 3.392 -4.358 1.00 0.99 O ATOM 0 H ASP B 17 13.434 4.398 -8.342 1.00 0.84 H new ATOM 0 HA ASP B 17 16.391 4.767 -8.041 1.00 0.95 H new ATOM 0 HB2 ASP B 17 15.098 5.547 -6.090 1.00 1.06 H new ATOM 0 HB3 ASP B 17 14.171 4.060 -6.057 1.00 1.06 H new ATOM 602 N LEU B 18 14.573 2.174 -8.543 1.00 0.71 N ATOM 603 CA LEU B 18 14.616 0.722 -8.824 1.00 0.57 C ATOM 604 C LEU B 18 15.042 0.497 -10.260 1.00 0.59 C ATOM 605 O LEU B 18 15.915 -0.303 -10.524 1.00 0.68 O ATOM 606 CB LEU B 18 13.222 0.134 -8.639 1.00 0.37 C ATOM 607 CG LEU B 18 12.925 -0.177 -7.156 1.00 0.42 C ATOM 608 CD1 LEU B 18 13.531 -1.534 -6.792 1.00 2.81 C ATOM 609 CD2 LEU B 18 13.502 0.907 -6.230 1.00 2.78 C ATOM 0 H LEU B 18 13.697 2.641 -8.778 1.00 0.71 H new ATOM 0 HA LEU B 18 15.323 0.245 -8.145 1.00 0.57 H new ATOM 0 HB2 LEU B 18 12.478 0.834 -9.020 1.00 0.37 H new ATOM 0 HB3 LEU B 18 13.131 -0.779 -9.227 1.00 0.37 H new ATOM 0 HG LEU B 18 11.844 -0.199 -7.021 1.00 0.42 H new ATOM 0 HD11 LEU B 18 13.323 -1.756 -5.745 1.00 2.81 H new ATOM 0 HD12 LEU B 18 13.093 -2.309 -7.422 1.00 2.81 H new ATOM 0 HD13 LEU B 18 14.609 -1.505 -6.949 1.00 2.81 H new ATOM 0 HD21 LEU B 18 13.276 0.658 -5.193 1.00 2.78 H new ATOM 0 HD22 LEU B 18 14.583 0.961 -6.362 1.00 2.78 H new ATOM 0 HD23 LEU B 18 13.057 1.871 -6.477 1.00 2.78 H new ATOM 621 N CYS B 19 14.419 1.198 -11.179 1.00 0.62 N ATOM 622 CA CYS B 19 14.825 1.001 -12.591 1.00 0.83 C ATOM 623 C CYS B 19 16.224 1.569 -12.716 1.00 1.14 C ATOM 624 O CYS B 19 16.868 1.506 -13.745 1.00 1.43 O ATOM 625 CB CYS B 19 13.855 1.749 -13.510 1.00 1.12 C ATOM 626 SG CYS B 19 13.004 0.774 -14.778 1.00 1.11 S ATOM 0 H CYS B 19 13.673 1.874 -11.014 1.00 0.62 H new ATOM 0 HA CYS B 19 14.808 -0.051 -12.876 1.00 0.83 H new ATOM 0 HB2 CYS B 19 13.099 2.227 -12.887 1.00 1.12 H new ATOM 0 HB3 CYS B 19 14.407 2.545 -14.009 1.00 1.12 H new ATOM 631 N TRP B 20 16.642 2.127 -11.616 1.00 1.12 N ATOM 632 CA TRP B 20 17.973 2.738 -11.516 1.00 1.45 C ATOM 633 C TRP B 20 18.976 1.704 -11.025 1.00 1.54 C ATOM 634 O TRP B 20 20.100 1.663 -11.481 1.00 1.81 O ATOM 635 CB TRP B 20 17.871 3.844 -10.463 1.00 1.45 C ATOM 636 CG TRP B 20 18.649 5.083 -10.905 1.00 1.66 C ATOM 637 CD1 TRP B 20 18.172 6.020 -11.741 1.00 1.67 C ATOM 638 CD2 TRP B 20 19.873 5.423 -10.485 1.00 1.85 C ATOM 639 NE1 TRP B 20 19.151 6.921 -11.799 1.00 1.86 N ATOM 640 CE2 TRP B 20 20.243 6.631 -11.049 1.00 1.97 C ATOM 641 CE3 TRP B 20 20.746 4.781 -9.617 1.00 1.95 C ATOM 642 CZ2 TRP B 20 21.465 7.194 -10.750 1.00 2.17 C ATOM 643 CZ3 TRP B 20 21.969 5.348 -9.323 1.00 2.16 C ATOM 644 CH2 TRP B 20 22.329 6.552 -9.889 1.00 2.26 C ATOM 0 H TRP B 20 16.089 2.181 -10.760 1.00 1.12 H new ATOM 0 HA TRP B 20 18.296 3.121 -12.484 1.00 1.45 H new ATOM 0 HB2 TRP B 20 16.825 4.104 -10.301 1.00 1.45 H new ATOM 0 HB3 TRP B 20 18.261 3.484 -9.511 1.00 1.45 H new ATOM 0 HD1 TRP B 20 17.218 6.038 -12.247 1.00 1.67 H new ATOM 0 HE1 TRP B 20 19.084 7.767 -12.366 1.00 1.86 H new ATOM 0 HE3 TRP B 20 20.468 3.837 -9.172 1.00 1.95 H new ATOM 0 HZ2 TRP B 20 21.746 8.139 -11.191 1.00 2.17 H new ATOM 0 HZ3 TRP B 20 22.646 4.847 -8.647 1.00 2.16 H new ATOM 0 HH2 TRP B 20 23.288 6.992 -9.658 1.00 2.26 H new