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= -0.687 USER MOD Single : B 5 THR OG1 : rot 13:sc= 0.82! USER MOD Single : B 6 TYR OH : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= -1.2 K(o=-1.2,f=-2.3!) USER MOD Single : B 14 THR OG1 : rot 88:sc= 1.17 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 1.301 4.237 -10.889 1.00 1.46 N ATOM 11 CA ILE A 2 1.657 2.999 -10.185 1.00 1.04 C ATOM 12 C ILE A 2 0.968 2.974 -8.815 1.00 0.75 C ATOM 13 O ILE A 2 1.129 2.053 -8.040 1.00 0.71 O ATOM 14 CB ILE A 2 3.188 3.037 -10.050 1.00 0.78 C ATOM 15 CG1 ILE A 2 3.650 2.186 -8.890 1.00 0.26 C ATOM 16 CG2 ILE A 2 3.632 4.491 -9.819 1.00 1.08 C ATOM 17 CD1 ILE A 2 5.177 2.038 -8.933 1.00 0.47 C ATOM 0 HA ILE A 2 1.336 2.101 -10.714 1.00 1.04 H new ATOM 0 HB ILE A 2 3.630 2.643 -10.965 1.00 0.78 H new ATOM 0 HG12 ILE A 2 3.346 2.642 -7.948 1.00 0.26 H new ATOM 0 HG13 ILE A 2 3.178 1.204 -8.936 1.00 0.26 H new ATOM 0 HG21 ILE A 2 4.717 4.529 -9.722 1.00 1.08 H new ATOM 0 HG22 ILE A 2 3.322 5.105 -10.665 1.00 1.08 H new ATOM 0 HG23 ILE A 2 3.172 4.871 -8.907 1.00 1.08 H new ATOM 0 HD11 ILE A 2 5.507 1.424 -8.095 1.00 0.47 H new ATOM 0 HD12 ILE A 2 5.470 1.563 -9.869 1.00 0.47 H new ATOM 0 HD13 ILE A 2 5.640 3.022 -8.866 1.00 0.47 H new ATOM 29 N VAL A 3 0.183 3.990 -8.573 1.00 0.64 N ATOM 30 CA VAL A 3 -0.549 4.091 -7.279 1.00 0.54 C ATOM 31 C VAL A 3 -1.716 3.120 -7.211 1.00 0.85 C ATOM 32 O VAL A 3 -1.889 2.423 -6.230 1.00 0.98 O ATOM 33 CB VAL A 3 -1.099 5.517 -7.156 1.00 0.46 C ATOM 34 CG1 VAL A 3 -2.024 5.807 -8.341 1.00 0.55 C ATOM 35 CG2 VAL A 3 -1.884 5.648 -5.844 1.00 0.21 C ATOM 0 H VAL A 3 0.017 4.759 -9.222 1.00 0.64 H new ATOM 0 HA VAL A 3 0.141 3.848 -6.471 1.00 0.54 H new ATOM 0 HB VAL A 3 -0.275 6.230 -7.157 1.00 0.46 H new ATOM 0 HG11 VAL A 3 -2.417 6.820 -8.257 1.00 0.55 H new ATOM 0 HG12 VAL A 3 -1.464 5.711 -9.271 1.00 0.55 H new ATOM 0 HG13 VAL A 3 -2.850 5.096 -8.340 1.00 0.55 H new ATOM 0 HG21 VAL A 3 -2.276 6.661 -5.754 1.00 0.21 H new ATOM 0 HG22 VAL A 3 -2.711 4.937 -5.842 1.00 0.21 H new ATOM 0 HG23 VAL A 3 -1.224 5.439 -5.002 1.00 0.21 H new ATOM 45 N ASP A 4 -2.495 3.085 -8.248 1.00 1.05 N ATOM 46 CA ASP A 4 -3.648 2.163 -8.247 1.00 1.39 C ATOM 47 C ASP A 4 -3.213 0.739 -8.486 1.00 1.58 C ATOM 48 O ASP A 4 -3.975 -0.084 -8.956 1.00 2.08 O ATOM 49 CB ASP A 4 -4.611 2.615 -9.352 1.00 1.57 C ATOM 50 CG ASP A 4 -3.937 2.405 -10.710 1.00 1.47 C ATOM 51 OD1 ASP A 4 -2.725 2.259 -10.695 1.00 2.24 O ATOM 52 OD2 ASP A 4 -4.672 2.399 -11.684 1.00 2.27 O ATOM 0 H ASP A 4 -2.383 3.651 -9.089 1.00 1.05 H new ATOM 0 HA ASP A 4 -4.137 2.191 -7.273 1.00 1.39 H new ATOM 0 HB2 ASP A 4 -5.539 2.046 -9.299 1.00 1.57 H new ATOM 0 HB3 ASP A 4 -4.872 3.665 -9.219 1.00 1.57 H new ATOM 57 N GLU A 5 -1.980 0.488 -8.182 1.00 1.17 N ATOM 58 CA GLU A 5 -1.449 -0.874 -8.364 1.00 1.30 C ATOM 59 C GLU A 5 -0.813 -1.311 -7.055 1.00 1.27 C ATOM 60 O GLU A 5 -0.947 -2.448 -6.648 1.00 1.38 O ATOM 61 CB GLU A 5 -0.397 -0.874 -9.480 1.00 1.28 C ATOM 62 CG GLU A 5 -0.402 -2.245 -10.158 1.00 1.66 C ATOM 63 CD GLU A 5 -0.037 -3.318 -9.131 1.00 1.45 C ATOM 64 OE1 GLU A 5 1.153 -3.460 -8.894 1.00 3.54 O ATOM 65 OE2 GLU A 5 -0.967 -3.935 -8.641 1.00 2.28 O ATOM 0 H GLU A 5 -1.317 1.171 -7.815 1.00 1.17 H new ATOM 0 HA GLU A 5 -2.250 -1.560 -8.641 1.00 1.30 H new ATOM 0 HB2 GLU A 5 -0.617 -0.092 -10.207 1.00 1.28 H new ATOM 0 HB3 GLU A 5 0.590 -0.659 -9.069 1.00 1.28 H new ATOM 0 HG2 GLU A 5 -1.385 -2.450 -10.582 1.00 1.66 H new ATOM 0 HG3 GLU A 5 0.310 -2.258 -10.983 1.00 1.66 H new ATOM 72 N CYS A 6 -0.123 -0.396 -6.425 1.00 1.12 N ATOM 73 CA CYS A 6 0.523 -0.747 -5.132 1.00 1.11 C ATOM 74 C CYS A 6 -0.411 -0.376 -3.982 1.00 1.20 C ATOM 75 O CYS A 6 -0.540 -1.113 -3.029 1.00 1.40 O ATOM 76 CB CYS A 6 1.855 0.017 -4.979 1.00 0.91 C ATOM 77 SG CYS A 6 3.036 -0.094 -6.347 1.00 1.09 S ATOM 0 H CYS A 6 0.018 0.562 -6.745 1.00 1.12 H new ATOM 0 HA CYS A 6 0.724 -1.818 -5.113 1.00 1.11 H new ATOM 0 HB2 CYS A 6 1.624 1.070 -4.817 1.00 0.91 H new ATOM 0 HB3 CYS A 6 2.349 -0.343 -4.077 1.00 0.91 H new ATOM 82 N CYS A 7 -1.092 0.742 -4.127 1.00 1.11 N ATOM 83 CA CYS A 7 -2.026 1.179 -3.053 1.00 1.21 C ATOM 84 C CYS A 7 -3.172 0.193 -2.944 1.00 1.42 C ATOM 85 O CYS A 7 -3.437 -0.371 -1.901 1.00 1.58 O ATOM 86 CB CYS A 7 -2.606 2.548 -3.449 1.00 1.08 C ATOM 87 SG CYS A 7 -3.351 3.556 -2.141 1.00 1.06 S ATOM 0 H CYS A 7 -1.037 1.360 -4.937 1.00 1.11 H new ATOM 0 HA CYS A 7 -1.496 1.236 -2.102 1.00 1.21 H new ATOM 0 HB2 CYS A 7 -1.807 3.131 -3.908 1.00 1.08 H new ATOM 0 HB3 CYS A 7 -3.362 2.383 -4.217 1.00 1.08 H new ATOM 92 N LEU A 8 -3.820 0.019 -4.046 1.00 1.45 N ATOM 93 CA LEU A 8 -4.962 -0.902 -4.126 1.00 1.65 C ATOM 94 C LEU A 8 -4.567 -2.350 -3.799 1.00 1.68 C ATOM 95 O LEU A 8 -5.197 -2.988 -2.979 1.00 1.88 O ATOM 96 CB LEU A 8 -5.401 -0.774 -5.579 1.00 1.67 C ATOM 97 CG LEU A 8 -6.596 0.187 -5.675 1.00 1.78 C ATOM 98 CD1 LEU A 8 -6.534 0.953 -6.991 1.00 1.77 C ATOM 99 CD2 LEU A 8 -7.887 -0.621 -5.623 1.00 1.94 C ATOM 0 H LEU A 8 -3.597 0.493 -4.921 1.00 1.45 H new ATOM 0 HA LEU A 8 -5.744 -0.659 -3.407 1.00 1.65 H new ATOM 0 HB2 LEU A 8 -4.575 -0.405 -6.187 1.00 1.67 H new ATOM 0 HB3 LEU A 8 -5.676 -1.752 -5.974 1.00 1.67 H new ATOM 0 HG LEU A 8 -6.565 0.893 -4.845 1.00 1.78 H new ATOM 0 HD11 LEU A 8 -7.383 1.634 -7.056 1.00 1.77 H new ATOM 0 HD12 LEU A 8 -5.607 1.524 -7.036 1.00 1.77 H new ATOM 0 HD13 LEU A 8 -6.568 0.250 -7.823 1.00 1.77 H new ATOM 0 HD21 LEU A 8 -8.741 0.053 -5.690 1.00 1.94 H new ATOM 0 HD22 LEU A 8 -7.911 -1.322 -6.457 1.00 1.94 H new ATOM 0 HD23 LEU A 8 -7.933 -1.173 -4.684 1.00 1.94 H new ATOM 111 N ARG A 9 -3.541 -2.839 -4.440 1.00 1.48 N ATOM 112 CA ARG A 9 -3.096 -4.239 -4.177 1.00 1.50 C ATOM 113 C ARG A 9 -1.571 -4.310 -4.078 1.00 1.36 C ATOM 114 O ARG A 9 -0.890 -3.403 -4.498 1.00 1.33 O ATOM 115 CB ARG A 9 -3.542 -5.113 -5.364 1.00 1.56 C ATOM 116 CG ARG A 9 -3.809 -4.245 -6.596 1.00 1.58 C ATOM 117 CD ARG A 9 -3.785 -5.126 -7.850 1.00 1.65 C ATOM 118 NE ARG A 9 -2.456 -5.786 -7.956 1.00 3.24 N ATOM 119 CZ ARG A 9 -2.339 -6.868 -8.672 1.00 3.45 C ATOM 120 NH1 ARG A 9 -3.043 -7.918 -8.344 1.00 2.73 N ATOM 121 NH2 ARG A 9 -1.526 -6.862 -9.692 1.00 4.58 N ATOM 0 H ARG A 9 -2.992 -2.331 -5.134 1.00 1.48 H new ATOM 0 HA ARG A 9 -3.531 -4.584 -3.239 1.00 1.50 H new ATOM 0 HB2 ARG A 9 -2.772 -5.850 -5.591 1.00 1.56 H new ATOM 0 HB3 ARG A 9 -4.443 -5.665 -5.098 1.00 1.56 H new ATOM 0 HG2 ARG A 9 -4.776 -3.750 -6.504 1.00 1.58 H new ATOM 0 HG3 ARG A 9 -3.055 -3.461 -6.673 1.00 1.58 H new ATOM 0 HD2 ARG A 9 -4.574 -5.876 -7.798 1.00 1.65 H new ATOM 0 HD3 ARG A 9 -3.977 -4.523 -8.737 1.00 1.65 H new ATOM 0 HE ARG A 9 -1.646 -5.396 -7.474 1.00 3.24 H new ATOM 0 HH11 ARG A 9 -3.670 -7.881 -7.540 1.00 2.73 H new ATOM 0 HH12 ARG A 9 -2.966 -8.775 -8.892 1.00 2.73 H new ATOM 0 HH21 ARG A 9 -0.996 -6.020 -9.917 1.00 4.58 H new ATOM 0 HH22 ARG A 9 -1.420 -7.699 -10.265 1.00 4.58 H new ATOM 135 N PRO A 10 -1.057 -5.380 -3.493 1.00 1.29 N ATOM 136 CA PRO A 10 0.394 -5.563 -3.345 1.00 1.15 C ATOM 137 C PRO A 10 1.171 -5.038 -4.545 1.00 0.99 C ATOM 138 O PRO A 10 0.626 -4.764 -5.594 1.00 1.06 O ATOM 139 CB PRO A 10 0.550 -7.087 -3.207 1.00 1.28 C ATOM 140 CG PRO A 10 -0.852 -7.658 -2.854 1.00 1.47 C ATOM 141 CD PRO A 10 -1.848 -6.491 -2.920 1.00 1.35 C ATOM 0 HA PRO A 10 0.793 -5.009 -2.496 1.00 1.15 H new ATOM 0 HB2 PRO A 10 0.921 -7.522 -4.135 1.00 1.28 H new ATOM 0 HB3 PRO A 10 1.273 -7.332 -2.429 1.00 1.28 H new ATOM 0 HG2 PRO A 10 -1.134 -8.445 -3.554 1.00 1.47 H new ATOM 0 HG3 PRO A 10 -0.847 -8.103 -1.859 1.00 1.47 H new ATOM 0 HD2 PRO A 10 -2.707 -6.734 -3.545 1.00 1.35 H new ATOM 0 HD3 PRO A 10 -2.234 -6.239 -1.932 1.00 1.35 H new ATOM 149 N CYS A 11 2.447 -4.951 -4.352 1.00 0.84 N ATOM 150 CA CYS A 11 3.338 -4.462 -5.399 1.00 0.75 C ATOM 151 C CYS A 11 4.685 -5.057 -5.089 1.00 0.66 C ATOM 152 O CYS A 11 5.704 -4.647 -5.598 1.00 0.50 O ATOM 153 CB CYS A 11 3.426 -2.936 -5.344 1.00 0.66 C ATOM 154 SG CYS A 11 3.004 -2.043 -6.866 1.00 2.55 S ATOM 0 H CYS A 11 2.914 -5.209 -3.483 1.00 0.84 H new ATOM 0 HA CYS A 11 2.984 -4.739 -6.392 1.00 0.75 H new ATOM 0 HB2 CYS A 11 2.768 -2.585 -4.549 1.00 0.66 H new ATOM 0 HB3 CYS A 11 4.442 -2.663 -5.060 1.00 0.66 H new ATOM 159 N SER A 12 4.636 -6.011 -4.214 1.00 1.06 N ATOM 160 CA SER A 12 5.876 -6.706 -3.802 1.00 1.45 C ATOM 161 C SER A 12 6.842 -6.857 -4.972 1.00 1.42 C ATOM 162 O SER A 12 6.450 -7.271 -6.042 1.00 1.41 O ATOM 163 CB SER A 12 5.478 -8.099 -3.326 1.00 2.07 C ATOM 164 OG SER A 12 4.655 -8.595 -4.369 1.00 4.87 O ATOM 0 H SER A 12 3.783 -6.342 -3.763 1.00 1.06 H new ATOM 0 HA SER A 12 6.371 -6.128 -3.021 1.00 1.45 H new ATOM 0 HB2 SER A 12 6.351 -8.733 -3.171 1.00 2.07 H new ATOM 0 HB3 SER A 12 4.941 -8.059 -2.378 1.00 2.07 H new ATOM 0 HG SER A 12 4.351 -9.499 -4.144 1.00 4.87 H new ATOM 170 N VAL A 13 8.078 -6.497 -4.721 1.00 1.48 N ATOM 171 CA VAL A 13 9.156 -6.578 -5.742 1.00 1.47 C ATOM 172 C VAL A 13 8.783 -7.349 -6.989 1.00 1.46 C ATOM 173 O VAL A 13 8.890 -6.816 -8.061 1.00 1.22 O ATOM 174 CB VAL A 13 10.367 -7.216 -5.030 1.00 1.87 C ATOM 175 CG1 VAL A 13 10.476 -8.726 -5.303 1.00 2.17 C ATOM 176 CG2 VAL A 13 11.628 -6.536 -5.510 1.00 1.83 C ATOM 0 H VAL A 13 8.388 -6.139 -3.818 1.00 1.48 H new ATOM 0 HA VAL A 13 9.371 -5.577 -6.115 1.00 1.47 H new ATOM 0 HB VAL A 13 10.232 -7.084 -3.957 1.00 1.87 H new ATOM 0 HG11 VAL A 13 11.344 -9.129 -4.780 1.00 2.17 H new ATOM 0 HG12 VAL A 13 9.575 -9.226 -4.948 1.00 2.17 H new ATOM 0 HG13 VAL A 13 10.587 -8.895 -6.374 1.00 2.17 H new ATOM 0 HG21 VAL A 13 12.492 -6.979 -5.014 1.00 1.83 H new ATOM 0 HG22 VAL A 13 11.723 -6.665 -6.588 1.00 1.83 H new ATOM 0 HG23 VAL A 13 11.580 -5.473 -5.275 1.00 1.83 H new ATOM 186 N ASP A 14 8.309 -8.543 -6.861 1.00 1.77 N ATOM 187 CA ASP A 14 7.954 -9.277 -8.100 1.00 1.90 C ATOM 188 C ASP A 14 6.859 -8.555 -8.883 1.00 1.68 C ATOM 189 O ASP A 14 6.310 -9.094 -9.823 1.00 1.90 O ATOM 190 CB ASP A 14 7.467 -10.683 -7.731 1.00 2.33 C ATOM 191 CG ASP A 14 8.441 -11.719 -8.296 1.00 2.90 C ATOM 192 OD1 ASP A 14 9.625 -11.531 -8.065 1.00 3.24 O ATOM 193 OD2 ASP A 14 7.947 -12.640 -8.927 1.00 3.12 O ATOM 0 H ASP A 14 8.153 -9.036 -5.982 1.00 1.77 H new ATOM 0 HA ASP A 14 8.842 -9.333 -8.729 1.00 1.90 H new ATOM 0 HB2 ASP A 14 7.398 -10.784 -6.648 1.00 2.33 H new ATOM 0 HB3 ASP A 14 6.467 -10.851 -8.131 1.00 2.33 H new ATOM 198 N VAL A 15 6.566 -7.348 -8.473 1.00 1.30 N ATOM 199 CA VAL A 15 5.514 -6.555 -9.168 1.00 1.17 C ATOM 200 C VAL A 15 6.074 -5.192 -9.552 1.00 0.81 C ATOM 201 O VAL A 15 5.666 -4.601 -10.532 1.00 0.86 O ATOM 202 CB VAL A 15 4.350 -6.310 -8.210 1.00 1.10 C ATOM 203 CG1 VAL A 15 3.253 -5.545 -8.953 1.00 1.19 C ATOM 204 CG2 VAL A 15 3.789 -7.631 -7.673 1.00 1.39 C ATOM 0 H VAL A 15 7.012 -6.878 -7.685 1.00 1.30 H new ATOM 0 HA VAL A 15 5.187 -7.104 -10.051 1.00 1.17 H new ATOM 0 HB VAL A 15 4.708 -5.728 -7.361 1.00 1.10 H new ATOM 0 HG11 VAL A 15 2.416 -5.364 -8.279 1.00 1.19 H new ATOM 0 HG12 VAL A 15 3.648 -4.592 -9.305 1.00 1.19 H new ATOM 0 HG13 VAL A 15 2.912 -6.133 -9.805 1.00 1.19 H new ATOM 0 HG21 VAL A 15 2.962 -7.426 -6.994 1.00 1.39 H new ATOM 0 HG22 VAL A 15 3.433 -8.240 -8.504 1.00 1.39 H new ATOM 0 HG23 VAL A 15 4.572 -8.168 -7.139 1.00 1.39 H new ATOM 214 N LEU A 16 7.002 -4.714 -8.763 1.00 0.57 N ATOM 215 CA LEU A 16 7.601 -3.392 -9.067 1.00 0.28 C ATOM 216 C LEU A 16 8.695 -3.624 -10.069 1.00 0.37 C ATOM 217 O LEU A 16 8.983 -2.800 -10.912 1.00 0.26 O ATOM 218 CB LEU A 16 8.229 -2.794 -7.801 1.00 0.40 C ATOM 219 CG LEU A 16 7.133 -2.276 -6.878 1.00 0.36 C ATOM 220 CD1 LEU A 16 7.644 -2.275 -5.434 1.00 0.62 C ATOM 221 CD2 LEU A 16 6.769 -0.843 -7.277 1.00 0.61 C ATOM 0 H LEU A 16 7.364 -5.180 -7.931 1.00 0.57 H new ATOM 0 HA LEU A 16 6.839 -2.710 -9.444 1.00 0.28 H new ATOM 0 HB2 LEU A 16 8.823 -3.549 -7.287 1.00 0.40 H new ATOM 0 HB3 LEU A 16 8.906 -1.983 -8.068 1.00 0.40 H new ATOM 0 HG LEU A 16 6.256 -2.918 -6.960 1.00 0.36 H new ATOM 0 HD11 LEU A 16 6.862 -1.905 -4.771 1.00 0.62 H new ATOM 0 HD12 LEU A 16 7.915 -3.290 -5.143 1.00 0.62 H new ATOM 0 HD13 LEU A 16 8.519 -1.630 -5.358 1.00 0.62 H new ATOM 0 HD21 LEU A 16 5.985 -0.470 -6.618 1.00 0.61 H new ATOM 0 HD22 LEU A 16 7.649 -0.206 -7.190 1.00 0.61 H new ATOM 0 HD23 LEU A 16 6.413 -0.831 -8.307 1.00 0.61 H new ATOM 233 N LEU A 17 9.286 -4.770 -9.932 1.00 0.64 N ATOM 234 CA LEU A 17 10.371 -5.140 -10.839 1.00 0.80 C ATOM 235 C LEU A 17 9.819 -5.144 -12.247 1.00 0.75 C ATOM 236 O LEU A 17 10.540 -5.178 -13.224 1.00 0.83 O ATOM 237 CB LEU A 17 10.781 -6.546 -10.430 1.00 1.14 C ATOM 238 CG LEU A 17 11.930 -6.457 -9.441 1.00 1.30 C ATOM 239 CD1 LEU A 17 12.237 -7.859 -8.909 1.00 1.66 C ATOM 240 CD2 LEU A 17 13.178 -5.895 -10.127 1.00 1.24 C ATOM 0 H LEU A 17 9.055 -5.465 -9.222 1.00 0.64 H new ATOM 0 HA LEU A 17 11.219 -4.457 -10.797 1.00 0.80 H new ATOM 0 HB2 LEU A 17 9.937 -7.069 -9.980 1.00 1.14 H new ATOM 0 HB3 LEU A 17 11.082 -7.121 -11.306 1.00 1.14 H new ATOM 0 HG LEU A 17 11.648 -5.795 -8.622 1.00 1.30 H new ATOM 0 HD11 LEU A 17 13.061 -7.806 -8.198 1.00 1.66 H new ATOM 0 HD12 LEU A 17 11.354 -8.261 -8.412 1.00 1.66 H new ATOM 0 HD13 LEU A 17 12.515 -8.510 -9.738 1.00 1.66 H new ATOM 0 HD21 LEU A 17 13.994 -5.837 -9.407 1.00 1.24 H new ATOM 0 HD22 LEU A 17 13.467 -6.549 -10.950 1.00 1.24 H new ATOM 0 HD23 LEU A 17 12.963 -4.899 -10.514 1.00 1.24 H new ATOM 252 N SER A 18 8.519 -5.105 -12.298 1.00 0.74 N ATOM 253 CA SER A 18 7.822 -5.101 -13.602 1.00 0.92 C ATOM 254 C SER A 18 7.719 -3.676 -14.134 1.00 0.74 C ATOM 255 O SER A 18 7.634 -3.462 -15.327 1.00 0.89 O ATOM 256 CB SER A 18 6.410 -5.659 -13.396 1.00 1.39 C ATOM 257 OG SER A 18 5.913 -5.848 -14.711 1.00 2.77 O ATOM 0 H SER A 18 7.908 -5.076 -11.482 1.00 0.74 H new ATOM 0 HA SER A 18 8.376 -5.709 -14.317 1.00 0.92 H new ATOM 0 HB2 SER A 18 6.430 -6.596 -12.840 1.00 1.39 H new ATOM 0 HB3 SER A 18 5.787 -4.966 -12.831 1.00 1.39 H new ATOM 0 HG SER A 18 5.003 -6.209 -14.668 1.00 2.77 H new ATOM 263 N TYR A 19 7.723 -2.721 -13.238 1.00 0.61 N ATOM 264 CA TYR A 19 7.626 -1.315 -13.689 1.00 0.89 C ATOM 265 C TYR A 19 8.958 -0.880 -14.288 1.00 0.92 C ATOM 266 O TYR A 19 9.061 0.156 -14.913 1.00 1.46 O ATOM 267 CB TYR A 19 7.309 -0.440 -12.476 1.00 0.90 C ATOM 268 CG TYR A 19 5.797 -0.469 -12.246 1.00 1.08 C ATOM 269 CD1 TYR A 19 5.181 -1.631 -11.828 1.00 1.07 C ATOM 270 CD2 TYR A 19 5.015 0.630 -12.537 1.00 1.29 C ATOM 271 CE1 TYR A 19 3.811 -1.696 -11.720 1.00 1.28 C ATOM 272 CE2 TYR A 19 3.647 0.560 -12.432 1.00 1.48 C ATOM 273 CZ TYR A 19 3.033 -0.599 -12.021 1.00 1.48 C ATOM 274 OH TYR A 19 1.661 -0.659 -11.915 1.00 1.72 O ATOM 0 H TYR A 19 7.789 -2.858 -12.229 1.00 0.61 H new ATOM 0 HA TYR A 19 6.844 -1.216 -14.442 1.00 0.89 H new ATOM 0 HB2 TYR A 19 7.834 -0.808 -11.595 1.00 0.90 H new ATOM 0 HB3 TYR A 19 7.648 0.582 -12.646 1.00 0.90 H new ATOM 0 HD1 TYR A 19 5.779 -2.496 -11.584 1.00 1.07 H new ATOM 0 HD2 TYR A 19 5.482 1.552 -12.850 1.00 1.29 H new ATOM 0 HE1 TYR A 19 3.342 -2.614 -11.397 1.00 1.28 H new ATOM 0 HE2 TYR A 19 3.048 1.425 -12.675 1.00 1.48 H new ATOM 0 HH TYR A 19 1.275 0.206 -12.166 1.00 1.72 H new ATOM 284 N CYS A 20 9.950 -1.699 -14.076 1.00 0.57 N ATOM 285 CA CYS A 20 11.298 -1.385 -14.608 1.00 0.99 C ATOM 286 C CYS A 20 11.511 -2.046 -15.968 1.00 0.76 C ATOM 287 O CYS A 20 11.032 -3.161 -16.110 1.00 2.07 O ATOM 288 CB CYS A 20 12.332 -1.936 -13.621 1.00 1.36 C ATOM 289 SG CYS A 20 12.621 -0.993 -12.104 1.00 2.27 S ATOM 290 OXT CYS A 20 12.140 -1.402 -16.792 1.00 2.45 O ATOM 0 H CYS A 20 9.882 -2.574 -13.556 1.00 0.57 H new ATOM 0 HA CYS A 20 11.400 -0.306 -14.729 1.00 0.99 H new ATOM 0 HB2 CYS A 20 12.024 -2.943 -13.338 1.00 1.36 H new ATOM 0 HB3 CYS A 20 13.283 -2.029 -14.146 1.00 1.36 H new ATOM 401 N THR B 5 1.562 -0.591 1.823 1.00 1.49 N ATOM 402 CA THR B 5 1.519 0.114 0.513 1.00 1.56 C ATOM 403 C THR B 5 1.414 1.638 0.572 1.00 1.45 C ATOM 404 O THR B 5 0.526 2.196 1.185 1.00 2.26 O ATOM 405 CB THR B 5 0.288 -0.389 -0.214 1.00 1.65 C ATOM 406 OG1 THR B 5 -0.812 0.058 0.558 1.00 1.48 O ATOM 407 CG2 THR B 5 0.203 -1.917 -0.161 1.00 1.86 C ATOM 0 HA THR B 5 2.469 -0.099 0.023 1.00 1.56 H new ATOM 0 HB THR B 5 0.307 -0.047 -1.249 1.00 1.65 H new ATOM 0 HG1 THR B 5 -0.507 0.729 1.204 1.00 1.48 H new ATOM 0 HG21 THR B 5 -0.690 -2.250 -0.690 1.00 1.86 H new ATOM 0 HG22 THR B 5 1.086 -2.347 -0.633 1.00 1.86 H new ATOM 0 HG23 THR B 5 0.152 -2.243 0.878 1.00 1.86 H new ATOM 415 N TYR B 6 2.311 2.272 -0.127 1.00 0.68 N ATOM 416 CA TYR B 6 2.325 3.743 -0.167 1.00 0.57 C ATOM 417 C TYR B 6 1.344 4.160 -1.249 1.00 0.45 C ATOM 418 O TYR B 6 0.824 3.310 -1.944 1.00 0.39 O ATOM 419 CB TYR B 6 3.746 4.131 -0.556 1.00 0.73 C ATOM 420 CG TYR B 6 4.554 2.864 -0.361 1.00 0.92 C ATOM 421 CD1 TYR B 6 4.780 2.398 0.912 1.00 1.17 C ATOM 422 CD2 TYR B 6 4.890 2.068 -1.436 1.00 0.88 C ATOM 423 CE1 TYR B 6 5.314 1.152 1.112 1.00 1.40 C ATOM 424 CE2 TYR B 6 5.423 0.820 -1.241 1.00 1.12 C ATOM 425 CZ TYR B 6 5.645 0.347 0.038 1.00 1.39 C ATOM 426 OH TYR B 6 6.182 -0.908 0.239 1.00 1.65 O ATOM 0 H TYR B 6 3.041 1.820 -0.677 1.00 0.68 H new ATOM 0 HA TYR B 6 2.047 4.214 0.776 1.00 0.57 H new ATOM 0 HB2 TYR B 6 3.794 4.477 -1.588 1.00 0.73 H new ATOM 0 HB3 TYR B 6 4.121 4.941 0.069 1.00 0.73 H new ATOM 0 HD1 TYR B 6 4.535 3.019 1.761 1.00 1.17 H new ATOM 0 HD2 TYR B 6 4.732 2.431 -2.441 1.00 0.88 H new ATOM 0 HE1 TYR B 6 5.478 0.795 2.118 1.00 1.40 H new ATOM 0 HE2 TYR B 6 5.671 0.203 -2.092 1.00 1.12 H new ATOM 0 HH TYR B 6 6.352 -1.334 -0.627 1.00 1.65 H new ATOM 436 N CYS B 7 1.087 5.422 -1.392 1.00 0.58 N ATOM 437 CA CYS B 7 0.127 5.811 -2.454 1.00 0.51 C ATOM 438 C CYS B 7 0.427 7.198 -3.003 1.00 0.53 C ATOM 439 O CYS B 7 0.401 8.180 -2.285 1.00 0.57 O ATOM 440 CB CYS B 7 -1.286 5.774 -1.861 1.00 0.54 C ATOM 441 SG CYS B 7 -1.788 4.232 -1.050 1.00 1.02 S ATOM 0 H CYS B 7 1.484 6.182 -0.840 1.00 0.58 H new ATOM 0 HA CYS B 7 0.214 5.111 -3.285 1.00 0.51 H new ATOM 0 HB2 CYS B 7 -1.372 6.583 -1.136 1.00 0.54 H new ATOM 0 HB3 CYS B 7 -1.996 5.985 -2.660 1.00 0.54 H new ATOM 446 N GLY B 8 0.715 7.239 -4.275 1.00 0.52 N ATOM 447 CA GLY B 8 1.025 8.540 -4.929 1.00 0.53 C ATOM 448 C GLY B 8 2.400 9.060 -4.493 1.00 0.54 C ATOM 449 O GLY B 8 2.715 9.069 -3.323 1.00 0.54 O ATOM 0 H GLY B 8 0.749 6.426 -4.890 1.00 0.52 H new ATOM 0 HA2 GLY B 8 1.004 8.421 -6.012 1.00 0.53 H new ATOM 0 HA3 GLY B 8 0.258 9.271 -4.674 1.00 0.53 H new ATOM 453 N ARG B 9 3.183 9.471 -5.464 1.00 0.61 N ATOM 454 CA ARG B 9 4.555 10.008 -5.183 1.00 0.58 C ATOM 455 C ARG B 9 5.471 8.987 -4.519 1.00 0.62 C ATOM 456 O ARG B 9 6.435 8.541 -5.110 1.00 0.68 O ATOM 457 CB ARG B 9 4.438 11.204 -4.245 1.00 0.43 C ATOM 458 CG ARG B 9 5.795 11.910 -4.159 1.00 0.39 C ATOM 459 CD ARG B 9 6.388 11.726 -2.763 1.00 0.92 C ATOM 460 NE ARG B 9 7.808 12.176 -2.803 1.00 3.08 N ATOM 461 CZ ARG B 9 8.418 12.494 -1.692 1.00 3.69 C ATOM 462 NH1 ARG B 9 7.971 13.498 -0.987 1.00 3.05 N ATOM 463 NH2 ARG B 9 9.466 11.804 -1.331 1.00 5.33 N ATOM 0 H ARG B 9 2.927 9.457 -6.451 1.00 0.61 H new ATOM 0 HA ARG B 9 4.990 10.279 -6.145 1.00 0.58 H new ATOM 0 HB2 ARG B 9 3.678 11.895 -4.610 1.00 0.43 H new ATOM 0 HB3 ARG B 9 4.122 10.876 -3.255 1.00 0.43 H new ATOM 0 HG2 ARG B 9 6.474 11.504 -4.909 1.00 0.39 H new ATOM 0 HG3 ARG B 9 5.677 12.972 -4.377 1.00 0.39 H new ATOM 0 HD2 ARG B 9 5.825 12.305 -2.031 1.00 0.92 H new ATOM 0 HD3 ARG B 9 6.328 10.681 -2.458 1.00 0.92 H new ATOM 0 HE ARG B 9 8.302 12.236 -3.694 1.00 3.08 H new ATOM 0 HH11 ARG B 9 7.156 14.022 -1.306 1.00 3.05 H new ATOM 0 HH12 ARG B 9 8.437 13.758 -0.118 1.00 3.05 H new ATOM 0 HH21 ARG B 9 9.794 11.033 -1.913 1.00 5.33 H new ATOM 0 HH22 ARG B 9 9.957 12.036 -0.467 1.00 5.33 H new ATOM 477 N HIS B 10 5.178 8.656 -3.291 1.00 0.61 N ATOM 478 CA HIS B 10 6.031 7.666 -2.582 1.00 0.70 C ATOM 479 C HIS B 10 6.341 6.485 -3.483 1.00 0.78 C ATOM 480 O HIS B 10 7.247 5.715 -3.219 1.00 0.86 O ATOM 481 CB HIS B 10 5.294 7.227 -1.326 1.00 0.70 C ATOM 482 CG HIS B 10 4.951 8.527 -0.610 1.00 0.84 C ATOM 483 ND1 HIS B 10 5.762 9.491 -0.437 1.00 1.08 N ATOM 484 CD2 HIS B 10 3.746 8.991 -0.169 1.00 1.07 C ATOM 485 CE1 HIS B 10 5.159 10.501 0.058 1.00 1.38 C ATOM 486 NE2 HIS B 10 3.874 10.258 0.264 1.00 1.46 N ATOM 0 H HIS B 10 4.393 9.025 -2.754 1.00 0.61 H new ATOM 0 HA HIS B 10 6.986 8.114 -2.308 1.00 0.70 H new ATOM 0 HB2 HIS B 10 4.396 6.660 -1.571 1.00 0.70 H new ATOM 0 HB3 HIS B 10 5.917 6.584 -0.704 1.00 0.70 H new ATOM 0 HD2 HIS B 10 2.826 8.425 -0.168 1.00 1.07 H new ATOM 0 HE1 HIS B 10 5.640 11.442 0.282 1.00 1.38 H new ATOM 0 HE2 HIS B 10 3.161 10.875 0.653 1.00 1.46 H new ATOM 494 N LEU B 11 5.579 6.372 -4.534 1.00 0.79 N ATOM 495 CA LEU B 11 5.799 5.266 -5.478 1.00 0.89 C ATOM 496 C LEU B 11 6.626 5.757 -6.653 1.00 0.87 C ATOM 497 O LEU B 11 7.394 5.007 -7.213 1.00 0.99 O ATOM 498 CB LEU B 11 4.448 4.764 -5.980 1.00 0.99 C ATOM 499 CG LEU B 11 3.856 3.820 -4.917 1.00 1.08 C ATOM 500 CD1 LEU B 11 2.350 3.694 -5.122 1.00 2.32 C ATOM 501 CD2 LEU B 11 4.479 2.418 -5.032 1.00 2.72 C ATOM 0 H LEU B 11 4.814 7.004 -4.772 1.00 0.79 H new ATOM 0 HA LEU B 11 6.331 4.456 -4.978 1.00 0.89 H new ATOM 0 HB2 LEU B 11 3.775 5.602 -6.160 1.00 0.99 H new ATOM 0 HB3 LEU B 11 4.566 4.241 -6.929 1.00 0.99 H new ATOM 0 HG LEU B 11 4.073 4.237 -3.933 1.00 1.08 H new ATOM 0 HD11 LEU B 11 1.935 3.025 -4.368 1.00 2.32 H new ATOM 0 HD12 LEU B 11 1.887 4.676 -5.030 1.00 2.32 H new ATOM 0 HD13 LEU B 11 2.150 3.290 -6.115 1.00 2.32 H new ATOM 0 HD21 LEU B 11 4.048 1.765 -4.273 1.00 2.72 H new ATOM 0 HD22 LEU B 11 4.274 2.009 -6.021 1.00 2.72 H new ATOM 0 HD23 LEU B 11 5.557 2.485 -4.884 1.00 2.72 H new ATOM 513 N ALA B 12 6.470 7.008 -7.015 1.00 0.76 N ATOM 514 CA ALA B 12 7.279 7.496 -8.161 1.00 0.76 C ATOM 515 C ALA B 12 8.711 7.608 -7.671 1.00 0.74 C ATOM 516 O ALA B 12 9.638 7.830 -8.424 1.00 0.75 O ATOM 517 CB ALA B 12 6.768 8.875 -8.597 1.00 0.74 C ATOM 0 H ALA B 12 5.842 7.685 -6.582 1.00 0.76 H new ATOM 0 HA ALA B 12 7.210 6.819 -9.012 1.00 0.76 H new ATOM 0 HB1 ALA B 12 7.361 9.234 -9.438 1.00 0.74 H new ATOM 0 HB2 ALA B 12 5.723 8.798 -8.897 1.00 0.74 H new ATOM 0 HB3 ALA B 12 6.856 9.575 -7.766 1.00 0.74 H new ATOM 523 N ARG B 13 8.829 7.449 -6.383 1.00 0.74 N ATOM 524 CA ARG B 13 10.149 7.517 -5.719 1.00 0.81 C ATOM 525 C ARG B 13 10.692 6.108 -5.641 1.00 0.75 C ATOM 526 O ARG B 13 11.750 5.797 -6.146 1.00 0.38 O ATOM 527 CB ARG B 13 9.912 8.025 -4.291 1.00 0.93 C ATOM 528 CG ARG B 13 10.956 9.058 -3.926 1.00 1.22 C ATOM 529 CD ARG B 13 12.315 8.378 -3.768 1.00 1.56 C ATOM 530 NE ARG B 13 12.275 7.502 -2.563 1.00 2.95 N ATOM 531 CZ ARG B 13 12.775 7.933 -1.436 1.00 4.39 C ATOM 532 NH1 ARG B 13 12.299 9.033 -0.915 1.00 4.65 N ATOM 533 NH2 ARG B 13 13.734 7.253 -0.866 1.00 5.60 N ATOM 0 H ARG B 13 8.046 7.271 -5.754 1.00 0.74 H new ATOM 0 HA ARG B 13 10.840 8.167 -6.255 1.00 0.81 H new ATOM 0 HB2 ARG B 13 8.916 8.460 -4.212 1.00 0.93 H new ATOM 0 HB3 ARG B 13 9.952 7.192 -3.589 1.00 0.93 H new ATOM 0 HG2 ARG B 13 11.009 9.825 -4.699 1.00 1.22 H new ATOM 0 HG3 ARG B 13 10.678 9.559 -2.998 1.00 1.22 H new ATOM 0 HD2 ARG B 13 12.548 7.789 -4.655 1.00 1.56 H new ATOM 0 HD3 ARG B 13 13.102 9.125 -3.666 1.00 1.56 H new ATOM 0 HE ARG B 13 11.860 6.572 -2.618 1.00 2.95 H new ATOM 0 HH11 ARG B 13 11.550 9.539 -1.388 1.00 4.65 H new ATOM 0 HH12 ARG B 13 12.676 9.386 -0.035 1.00 4.65 H new ATOM 0 HH21 ARG B 13 14.082 6.399 -1.301 1.00 5.60 H new ATOM 0 HH22 ARG B 13 14.135 7.577 0.014 1.00 5.60 H new ATOM 547 N THR B 14 9.940 5.302 -4.962 1.00 1.32 N ATOM 548 CA THR B 14 10.325 3.878 -4.793 1.00 1.39 C ATOM 549 C THR B 14 10.722 3.276 -6.139 1.00 1.32 C ATOM 550 O THR B 14 11.709 2.587 -6.240 1.00 1.21 O ATOM 551 CB THR B 14 9.109 3.112 -4.278 1.00 1.73 C ATOM 552 OG1 THR B 14 8.816 3.671 -3.010 1.00 1.95 O ATOM 553 CG2 THR B 14 9.463 1.651 -3.989 1.00 1.61 C ATOM 0 H THR B 14 9.065 5.568 -4.511 1.00 1.32 H new ATOM 0 HA THR B 14 11.164 3.812 -4.100 1.00 1.39 H new ATOM 0 HB THR B 14 8.304 3.169 -5.010 1.00 1.73 H new ATOM 0 HG1 THR B 14 8.222 4.443 -3.122 1.00 1.95 H new ATOM 0 HG21 THR B 14 8.579 1.128 -3.623 1.00 1.61 H new ATOM 0 HG22 THR B 14 9.815 1.174 -4.904 1.00 1.61 H new ATOM 0 HG23 THR B 14 10.248 1.609 -3.234 1.00 1.61 H new ATOM 561 N LEU B 15 9.927 3.535 -7.147 1.00 1.45 N ATOM 562 CA LEU B 15 10.252 2.983 -8.492 1.00 1.45 C ATOM 563 C LEU B 15 11.672 3.390 -8.874 1.00 1.53 C ATOM 564 O LEU B 15 12.324 2.755 -9.675 1.00 2.02 O ATOM 565 CB LEU B 15 9.269 3.590 -9.505 1.00 1.54 C ATOM 566 CG LEU B 15 8.847 2.560 -10.563 1.00 0.44 C ATOM 567 CD1 LEU B 15 10.082 2.049 -11.314 1.00 2.68 C ATOM 568 CD2 LEU B 15 8.115 1.377 -9.901 1.00 0.78 C ATOM 0 H LEU B 15 9.078 4.098 -7.096 1.00 1.45 H new ATOM 0 HA LEU B 15 10.175 1.896 -8.485 1.00 1.45 H new ATOM 0 HB2 LEU B 15 8.387 3.959 -8.982 1.00 1.54 H new ATOM 0 HB3 LEU B 15 9.731 4.447 -9.994 1.00 1.54 H new ATOM 0 HG LEU B 15 8.169 3.042 -11.267 1.00 0.44 H new ATOM 0 HD11 LEU B 15 9.776 1.319 -12.063 1.00 2.68 H new ATOM 0 HD12 LEU B 15 10.581 2.885 -11.805 1.00 2.68 H new ATOM 0 HD13 LEU B 15 10.768 1.580 -10.609 1.00 2.68 H new ATOM 0 HD21 LEU B 15 7.823 0.656 -10.665 1.00 0.78 H new ATOM 0 HD22 LEU B 15 8.778 0.895 -9.182 1.00 0.78 H new ATOM 0 HD23 LEU B 15 7.226 1.741 -9.387 1.00 0.78 H new ATOM 580 N ALA B 16 12.111 4.460 -8.280 1.00 1.16 N ATOM 581 CA ALA B 16 13.474 4.960 -8.561 1.00 1.31 C ATOM 582 C ALA B 16 14.390 4.514 -7.454 1.00 1.54 C ATOM 583 O ALA B 16 15.597 4.618 -7.556 1.00 1.74 O ATOM 584 CB ALA B 16 13.436 6.489 -8.574 1.00 0.95 C ATOM 0 H ALA B 16 11.578 5.011 -7.608 1.00 1.16 H new ATOM 0 HA ALA B 16 13.827 4.579 -9.519 1.00 1.31 H new ATOM 0 HB1 ALA B 16 14.434 6.876 -8.780 1.00 0.95 H new ATOM 0 HB2 ALA B 16 12.748 6.829 -9.348 1.00 0.95 H new ATOM 0 HB3 ALA B 16 13.099 6.853 -7.603 1.00 0.95 H new ATOM 590 N ASP B 17 13.778 4.041 -6.407 1.00 1.58 N ATOM 591 CA ASP B 17 14.564 3.566 -5.253 1.00 1.88 C ATOM 592 C ASP B 17 14.621 2.045 -5.249 1.00 2.30 C ATOM 593 O ASP B 17 15.364 1.461 -4.487 1.00 2.88 O ATOM 594 CB ASP B 17 13.895 4.056 -3.964 1.00 1.81 C ATOM 595 CG ASP B 17 14.973 4.556 -3.000 1.00 1.88 C ATOM 596 OD1 ASP B 17 15.595 5.546 -3.349 1.00 1.81 O ATOM 597 OD2 ASP B 17 15.117 3.918 -1.970 1.00 2.04 O ATOM 0 H ASP B 17 12.766 3.965 -6.306 1.00 1.58 H new ATOM 0 HA ASP B 17 15.580 3.956 -5.320 1.00 1.88 H new ATOM 0 HB2 ASP B 17 13.189 4.856 -4.187 1.00 1.81 H new ATOM 0 HB3 ASP B 17 13.326 3.248 -3.505 1.00 1.81 H new ATOM 602 N LEU B 18 13.832 1.432 -6.108 1.00 1.99 N ATOM 603 CA LEU B 18 13.835 -0.054 -6.165 1.00 2.37 C ATOM 604 C LEU B 18 14.590 -0.483 -7.411 1.00 2.53 C ATOM 605 O LEU B 18 15.321 -1.449 -7.374 1.00 2.85 O ATOM 606 CB LEU B 18 12.380 -0.571 -6.073 1.00 2.59 C ATOM 607 CG LEU B 18 11.886 -1.342 -7.310 1.00 1.18 C ATOM 608 CD1 LEU B 18 11.785 -0.383 -8.509 1.00 1.51 C ATOM 609 CD2 LEU B 18 12.772 -2.578 -7.584 1.00 1.26 C ATOM 0 H LEU B 18 13.199 1.896 -6.759 1.00 1.99 H new ATOM 0 HA LEU B 18 14.357 -0.502 -5.319 1.00 2.37 H new ATOM 0 HB2 LEU B 18 12.295 -1.219 -5.201 1.00 2.59 H new ATOM 0 HB3 LEU B 18 11.718 0.278 -5.904 1.00 2.59 H new ATOM 0 HG LEU B 18 10.886 -1.734 -7.126 1.00 1.18 H new ATOM 0 HD11 LEU B 18 11.435 -0.930 -9.384 1.00 1.51 H new ATOM 0 HD12 LEU B 18 11.082 0.417 -8.277 1.00 1.51 H new ATOM 0 HD13 LEU B 18 12.766 0.044 -8.717 1.00 1.51 H new ATOM 0 HD21 LEU B 18 12.400 -3.104 -8.463 1.00 1.26 H new ATOM 0 HD22 LEU B 18 13.799 -2.258 -7.760 1.00 1.26 H new ATOM 0 HD23 LEU B 18 12.742 -3.245 -6.722 1.00 1.26 H new ATOM 621 N CYS B 19 14.415 0.220 -8.501 1.00 2.36 N ATOM 622 CA CYS B 19 15.162 -0.186 -9.714 1.00 2.61 C ATOM 623 C CYS B 19 16.608 0.034 -9.343 1.00 2.81 C ATOM 624 O CYS B 19 17.535 -0.438 -9.968 1.00 3.15 O ATOM 625 CB CYS B 19 14.801 0.737 -10.885 1.00 2.43 C ATOM 626 SG CYS B 19 14.360 -0.034 -12.462 1.00 2.42 S ATOM 0 H CYS B 19 13.805 1.032 -8.598 1.00 2.36 H new ATOM 0 HA CYS B 19 14.943 -1.210 -10.016 1.00 2.61 H new ATOM 0 HB2 CYS B 19 13.965 1.363 -10.573 1.00 2.43 H new ATOM 0 HB3 CYS B 19 15.647 1.401 -11.062 1.00 2.43 H new ATOM 631 N TRP B 20 16.719 0.786 -8.284 1.00 2.61 N ATOM 632 CA TRP B 20 18.019 1.150 -7.710 1.00 2.79 C ATOM 633 C TRP B 20 18.576 -0.051 -6.954 1.00 2.98 C ATOM 634 O TRP B 20 19.712 -0.440 -7.143 1.00 3.11 O ATOM 635 CB TRP B 20 17.726 2.281 -6.716 1.00 2.71 C ATOM 636 CG TRP B 20 18.811 3.360 -6.778 1.00 2.93 C ATOM 637 CD1 TRP B 20 18.927 4.261 -7.768 1.00 2.86 C ATOM 638 CD2 TRP B 20 19.738 3.588 -5.838 1.00 3.26 C ATOM 639 NE1 TRP B 20 19.948 5.025 -7.382 1.00 3.13 N ATOM 640 CE2 TRP B 20 20.511 4.680 -6.198 1.00 3.39 C ATOM 641 CE3 TRP B 20 19.999 2.939 -4.639 1.00 3.51 C ATOM 642 CZ2 TRP B 20 21.525 5.120 -5.374 1.00 3.72 C ATOM 643 CZ3 TRP B 20 21.014 3.382 -3.819 1.00 3.87 C ATOM 644 CH2 TRP B 20 21.777 4.469 -4.184 1.00 3.96 C ATOM 0 H TRP B 20 15.920 1.173 -7.781 1.00 2.61 H new ATOM 0 HA TRP B 20 18.739 1.452 -8.471 1.00 2.79 H new ATOM 0 HB2 TRP B 20 16.755 2.723 -6.939 1.00 2.71 H new ATOM 0 HB3 TRP B 20 17.668 1.876 -5.706 1.00 2.71 H new ATOM 0 HD1 TRP B 20 18.332 4.346 -8.666 1.00 2.86 H new ATOM 0 HE1 TRP B 20 20.282 5.813 -7.937 1.00 3.13 H new ATOM 0 HE3 TRP B 20 19.405 2.085 -4.348 1.00 3.51 H new ATOM 0 HZ2 TRP B 20 22.122 5.974 -5.660 1.00 3.72 H new ATOM 0 HZ3 TRP B 20 21.212 2.875 -2.886 1.00 3.87 H new ATOM 0 HH2 TRP B 20 22.572 4.812 -3.539 1.00 3.96 H new