USER MOD reduce.3.24.130724 H: found=0, std=0, add=348, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 346 hydrogens (6 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 NoAdj-H: B -2 PCA H1 : B -2 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: B -2 PCA H3 : B -2 PCA N : cyclic :(NH2R) USER MOD Set 1.1: B -1 GLN : amide:sc= -5.96! C(o=-6.3!,f=-4.8!) USER MOD Set 1.2: B -2 PCA N :NH3+ 180:sc= -0.295 (180deg=-0.0582) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) 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 -3:sc= 0.00122 USER MOD Single : B 1 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 4 HIS : no HD1:sc= -4.08! K(o=-4.1!,f=-1.1) USER MOD Single : B 5 THR OG1 : rot 175:sc= 0.0887 USER MOD Single : B 6 TYR OH : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= -0.86 X(o=-0.86,f=-0.48) USER MOD Single : B 14 THR OG1 : rot 93:sc= 0.584 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.710 4.780 -13.442 1.00 1.48 N ATOM 2 CA GLY A 1 -0.214 5.071 -12.068 1.00 1.77 C ATOM 3 C GLY A 1 -0.112 3.771 -11.271 1.00 1.21 C ATOM 4 O GLY A 1 -1.071 3.031 -11.159 1.00 1.41 O ATOM 0 H1 GLY A 1 -0.778 5.667 -13.981 1.00 1.48 H new ATOM 0 H2 GLY A 1 -0.050 4.134 -13.920 1.00 1.48 H new ATOM 0 H3 GLY A 1 -1.649 4.336 -13.385 1.00 1.48 H new ATOM 0 HA2 GLY A 1 0.761 5.556 -12.118 1.00 1.77 H new ATOM 0 HA3 GLY A 1 -0.889 5.764 -11.566 1.00 1.77 H new ATOM 10 N ILE A 2 1.049 3.518 -10.737 1.00 0.75 N ATOM 11 CA ILE A 2 1.247 2.298 -9.958 1.00 0.20 C ATOM 12 C ILE A 2 0.624 2.436 -8.564 1.00 0.19 C ATOM 13 O ILE A 2 0.566 1.491 -7.804 1.00 0.50 O ATOM 14 CB ILE A 2 2.754 2.116 -9.849 1.00 0.42 C ATOM 15 CG1 ILE A 2 3.044 0.986 -8.892 1.00 1.14 C ATOM 16 CG2 ILE A 2 3.388 3.402 -9.303 1.00 1.26 C ATOM 17 CD1 ILE A 2 4.497 0.527 -9.023 1.00 1.34 C ATOM 0 H ILE A 2 1.869 4.120 -10.816 1.00 0.75 H new ATOM 0 HA ILE A 2 0.770 1.441 -10.434 1.00 0.20 H new ATOM 0 HB ILE A 2 3.166 1.892 -10.833 1.00 0.42 H new ATOM 0 HG12 ILE A 2 2.850 1.310 -7.869 1.00 1.14 H new ATOM 0 HG13 ILE A 2 2.374 0.151 -9.094 1.00 1.14 H new ATOM 0 HG21 ILE A 2 4.467 3.271 -9.225 1.00 1.26 H new ATOM 0 HG22 ILE A 2 3.171 4.230 -9.978 1.00 1.26 H new ATOM 0 HG23 ILE A 2 2.977 3.620 -8.317 1.00 1.26 H new ATOM 0 HD11 ILE A 2 4.685 -0.288 -8.324 1.00 1.34 H new ATOM 0 HD12 ILE A 2 4.679 0.182 -10.041 1.00 1.34 H new ATOM 0 HD13 ILE A 2 5.163 1.360 -8.797 1.00 1.34 H new ATOM 29 N VAL A 3 0.152 3.615 -8.264 1.00 0.17 N ATOM 30 CA VAL A 3 -0.466 3.834 -6.930 1.00 0.12 C ATOM 31 C VAL A 3 -1.722 2.989 -6.761 1.00 0.40 C ATOM 32 O VAL A 3 -1.928 2.382 -5.731 1.00 0.56 O ATOM 33 CB VAL A 3 -0.833 5.321 -6.796 1.00 0.08 C ATOM 34 CG1 VAL A 3 -1.415 5.833 -8.115 1.00 0.28 C ATOM 35 CG2 VAL A 3 -1.872 5.485 -5.683 1.00 0.06 C ATOM 0 H VAL A 3 0.168 4.428 -8.880 1.00 0.17 H new ATOM 0 HA VAL A 3 0.247 3.542 -6.159 1.00 0.12 H new ATOM 0 HB VAL A 3 0.062 5.894 -6.553 1.00 0.08 H new ATOM 0 HG11 VAL A 3 -1.673 6.887 -8.014 1.00 0.28 H new ATOM 0 HG12 VAL A 3 -0.677 5.715 -8.909 1.00 0.28 H new ATOM 0 HG13 VAL A 3 -2.310 5.263 -8.364 1.00 0.28 H new ATOM 0 HG21 VAL A 3 -2.136 6.538 -5.584 1.00 0.06 H new ATOM 0 HG22 VAL A 3 -2.764 4.909 -5.930 1.00 0.06 H new ATOM 0 HG23 VAL A 3 -1.457 5.125 -4.742 1.00 0.06 H new ATOM 45 N ASP A 4 -2.532 2.944 -7.779 1.00 0.56 N ATOM 46 CA ASP A 4 -3.771 2.142 -7.682 1.00 0.85 C ATOM 47 C ASP A 4 -3.445 0.676 -7.828 1.00 0.94 C ATOM 48 O ASP A 4 -4.320 -0.145 -8.007 1.00 1.16 O ATOM 49 CB ASP A 4 -4.721 2.581 -8.803 1.00 1.05 C ATOM 50 CG ASP A 4 -4.468 1.725 -10.045 1.00 1.03 C ATOM 51 OD1 ASP A 4 -3.592 2.114 -10.800 1.00 1.92 O ATOM 52 OD2 ASP A 4 -5.166 0.732 -10.172 1.00 1.55 O ATOM 0 H ASP A 4 -2.388 3.426 -8.667 1.00 0.56 H new ATOM 0 HA ASP A 4 -4.243 2.297 -6.712 1.00 0.85 H new ATOM 0 HB2 ASP A 4 -5.757 2.476 -8.480 1.00 1.05 H new ATOM 0 HB3 ASP A 4 -4.565 3.634 -9.036 1.00 1.05 H new ATOM 57 N GLU A 5 -2.180 0.386 -7.769 1.00 0.77 N ATOM 58 CA GLU A 5 -1.752 -1.024 -7.894 1.00 0.86 C ATOM 59 C GLU A 5 -1.104 -1.456 -6.583 1.00 0.87 C ATOM 60 O GLU A 5 -1.206 -2.598 -6.192 1.00 1.00 O ATOM 61 CB GLU A 5 -0.727 -1.151 -9.038 1.00 0.80 C ATOM 62 CG GLU A 5 -1.426 -1.581 -10.335 1.00 2.39 C ATOM 63 CD GLU A 5 -1.397 -3.108 -10.448 1.00 0.95 C ATOM 64 OE1 GLU A 5 -1.936 -3.727 -9.547 1.00 1.50 O ATOM 65 OE2 GLU A 5 -0.837 -3.566 -11.431 1.00 2.91 O ATOM 0 H GLU A 5 -1.428 1.063 -7.640 1.00 0.77 H new ATOM 0 HA GLU A 5 -2.613 -1.656 -8.111 1.00 0.86 H new ATOM 0 HB2 GLU A 5 -0.220 -0.198 -9.189 1.00 0.80 H new ATOM 0 HB3 GLU A 5 0.038 -1.880 -8.770 1.00 0.80 H new ATOM 0 HG2 GLU A 5 -2.456 -1.225 -10.341 1.00 2.39 H new ATOM 0 HG3 GLU A 5 -0.929 -1.132 -11.195 1.00 2.39 H new ATOM 72 N CYS A 6 -0.423 -0.536 -5.940 1.00 0.77 N ATOM 73 CA CYS A 6 0.235 -0.880 -4.647 1.00 0.83 C ATOM 74 C CYS A 6 -0.693 -0.536 -3.485 1.00 0.99 C ATOM 75 O CYS A 6 -0.780 -1.266 -2.519 1.00 1.20 O ATOM 76 CB CYS A 6 1.542 -0.081 -4.488 1.00 0.71 C ATOM 77 SG CYS A 6 3.063 -0.848 -5.089 1.00 0.51 S ATOM 0 H CYS A 6 -0.297 0.427 -6.253 1.00 0.77 H new ATOM 0 HA CYS A 6 0.455 -1.948 -4.644 1.00 0.83 H new ATOM 0 HB2 CYS A 6 1.419 0.872 -5.003 1.00 0.71 H new ATOM 0 HB3 CYS A 6 1.673 0.143 -3.429 1.00 0.71 H new ATOM 82 N CYS A 7 -1.390 0.564 -3.611 1.00 0.90 N ATOM 83 CA CYS A 7 -2.314 0.963 -2.518 1.00 1.06 C ATOM 84 C CYS A 7 -3.523 0.035 -2.494 1.00 1.29 C ATOM 85 O CYS A 7 -3.831 -0.582 -1.494 1.00 1.54 O ATOM 86 CB CYS A 7 -2.806 2.391 -2.804 1.00 0.82 C ATOM 87 SG CYS A 7 -3.015 3.503 -1.392 1.00 0.44 S ATOM 0 H CYS A 7 -1.358 1.193 -4.413 1.00 0.90 H new ATOM 0 HA CYS A 7 -1.795 0.908 -1.561 1.00 1.06 H new ATOM 0 HB2 CYS A 7 -2.104 2.856 -3.497 1.00 0.82 H new ATOM 0 HB3 CYS A 7 -3.763 2.320 -3.320 1.00 0.82 H new ATOM 92 N LEU A 8 -4.171 -0.032 -3.615 1.00 1.26 N ATOM 93 CA LEU A 8 -5.367 -0.886 -3.756 1.00 1.51 C ATOM 94 C LEU A 8 -5.073 -2.384 -3.535 1.00 1.70 C ATOM 95 O LEU A 8 -5.779 -3.044 -2.796 1.00 2.03 O ATOM 96 CB LEU A 8 -5.808 -0.652 -5.200 1.00 1.46 C ATOM 97 CG LEU A 8 -7.028 0.270 -5.259 1.00 1.51 C ATOM 98 CD1 LEU A 8 -6.892 1.154 -6.485 1.00 1.38 C ATOM 99 CD2 LEU A 8 -8.293 -0.576 -5.382 1.00 1.84 C ATOM 0 H LEU A 8 -3.914 0.482 -4.458 1.00 1.26 H new ATOM 0 HA LEU A 8 -6.120 -0.633 -3.009 1.00 1.51 H new ATOM 0 HB2 LEU A 8 -4.988 -0.212 -5.768 1.00 1.46 H new ATOM 0 HB3 LEU A 8 -6.046 -1.606 -5.670 1.00 1.46 H new ATOM 0 HG LEU A 8 -7.090 0.879 -4.357 1.00 1.51 H new ATOM 0 HD11 LEU A 8 -7.751 1.822 -6.549 1.00 1.38 H new ATOM 0 HD12 LEU A 8 -5.979 1.744 -6.408 1.00 1.38 H new ATOM 0 HD13 LEU A 8 -6.848 0.532 -7.379 1.00 1.38 H new ATOM 0 HD21 LEU A 8 -9.165 0.077 -5.424 1.00 1.84 H new ATOM 0 HD22 LEU A 8 -8.243 -1.175 -6.292 1.00 1.84 H new ATOM 0 HD23 LEU A 8 -8.375 -1.235 -4.518 1.00 1.84 H new ATOM 111 N ARG A 9 -4.049 -2.892 -4.176 1.00 1.48 N ATOM 112 CA ARG A 9 -3.711 -4.340 -4.009 1.00 1.65 C ATOM 113 C ARG A 9 -2.199 -4.555 -3.887 1.00 1.53 C ATOM 114 O ARG A 9 -1.427 -3.659 -4.149 1.00 1.34 O ATOM 115 CB ARG A 9 -4.196 -5.084 -5.271 1.00 1.72 C ATOM 116 CG ARG A 9 -4.414 -4.108 -6.429 1.00 1.57 C ATOM 117 CD ARG A 9 -4.387 -4.889 -7.746 1.00 1.64 C ATOM 118 NE ARG A 9 -5.436 -5.949 -7.701 1.00 2.03 N ATOM 119 CZ ARG A 9 -6.280 -6.077 -8.693 1.00 2.59 C ATOM 120 NH1 ARG A 9 -6.708 -5.009 -9.309 1.00 2.62 N ATOM 121 NH2 ARG A 9 -6.677 -7.275 -9.030 1.00 3.37 N ATOM 0 H ARG A 9 -3.436 -2.371 -4.803 1.00 1.48 H new ATOM 0 HA ARG A 9 -4.188 -4.709 -3.101 1.00 1.65 H new ATOM 0 HB2 ARG A 9 -3.463 -5.838 -5.558 1.00 1.72 H new ATOM 0 HB3 ARG A 9 -5.125 -5.610 -5.053 1.00 1.72 H new ATOM 0 HG2 ARG A 9 -5.369 -3.594 -6.315 1.00 1.57 H new ATOM 0 HG3 ARG A 9 -3.638 -3.343 -6.428 1.00 1.57 H new ATOM 0 HD2 ARG A 9 -4.565 -4.218 -8.586 1.00 1.64 H new ATOM 0 HD3 ARG A 9 -3.405 -5.337 -7.899 1.00 1.64 H new ATOM 0 HE ARG A 9 -5.495 -6.574 -6.897 1.00 2.03 H new ATOM 0 HH11 ARG A 9 -6.385 -4.087 -9.016 1.00 2.62 H new ATOM 0 HH12 ARG A 9 -7.366 -5.096 -10.084 1.00 2.62 H new ATOM 0 HH21 ARG A 9 -6.330 -8.089 -8.523 1.00 3.37 H new ATOM 0 HH22 ARG A 9 -7.335 -7.397 -9.800 1.00 3.37 H new ATOM 135 N PRO A 10 -1.797 -5.735 -3.444 1.00 1.67 N ATOM 136 CA PRO A 10 -0.370 -6.047 -3.296 1.00 1.60 C ATOM 137 C PRO A 10 0.435 -5.557 -4.492 1.00 1.33 C ATOM 138 O PRO A 10 -0.108 -5.099 -5.478 1.00 1.22 O ATOM 139 CB PRO A 10 -0.328 -7.581 -3.196 1.00 1.81 C ATOM 140 CG PRO A 10 -1.783 -8.067 -2.951 1.00 2.08 C ATOM 141 CD PRO A 10 -2.700 -6.834 -3.019 1.00 1.91 C ATOM 0 HA PRO A 10 0.070 -5.557 -2.427 1.00 1.60 H new ATOM 0 HB2 PRO A 10 0.073 -8.015 -4.112 1.00 1.81 H new ATOM 0 HB3 PRO A 10 0.325 -7.895 -2.382 1.00 1.81 H new ATOM 0 HG2 PRO A 10 -2.073 -8.802 -3.701 1.00 2.08 H new ATOM 0 HG3 PRO A 10 -1.866 -8.554 -1.979 1.00 2.08 H new ATOM 0 HD2 PRO A 10 -3.513 -6.980 -3.731 1.00 1.91 H new ATOM 0 HD3 PRO A 10 -3.157 -6.623 -2.052 1.00 1.91 H new ATOM 149 N CYS A 11 1.714 -5.697 -4.366 1.00 1.31 N ATOM 150 CA CYS A 11 2.645 -5.277 -5.408 1.00 1.05 C ATOM 151 C CYS A 11 4.020 -5.625 -4.880 1.00 1.18 C ATOM 152 O CYS A 11 5.024 -5.080 -5.294 1.00 1.00 O ATOM 153 CB CYS A 11 2.548 -3.764 -5.627 1.00 0.72 C ATOM 154 SG CYS A 11 3.042 -2.688 -4.261 1.00 1.23 S ATOM 0 H CYS A 11 2.161 -6.104 -3.544 1.00 1.31 H new ATOM 0 HA CYS A 11 2.431 -5.763 -6.360 1.00 1.05 H new ATOM 0 HB2 CYS A 11 3.159 -3.510 -6.493 1.00 0.72 H new ATOM 0 HB3 CYS A 11 1.516 -3.527 -5.885 1.00 0.72 H new ATOM 159 N SER A 12 4.005 -6.502 -3.916 1.00 1.54 N ATOM 160 CA SER A 12 5.279 -6.949 -3.295 1.00 1.78 C ATOM 161 C SER A 12 6.402 -7.026 -4.324 1.00 1.56 C ATOM 162 O SER A 12 6.200 -7.488 -5.429 1.00 1.37 O ATOM 163 CB SER A 12 5.060 -8.351 -2.715 1.00 2.20 C ATOM 164 OG SER A 12 6.308 -8.684 -2.124 1.00 2.63 O ATOM 0 H SER A 12 3.162 -6.929 -3.531 1.00 1.54 H new ATOM 0 HA SER A 12 5.564 -6.232 -2.525 1.00 1.78 H new ATOM 0 HB2 SER A 12 4.257 -8.356 -1.978 1.00 2.20 H new ATOM 0 HB3 SER A 12 4.784 -9.064 -3.492 1.00 2.20 H new ATOM 0 HG SER A 12 6.252 -9.577 -1.723 1.00 2.63 H new ATOM 170 N VAL A 13 7.553 -6.552 -3.918 1.00 1.65 N ATOM 171 CA VAL A 13 8.758 -6.544 -4.784 1.00 1.50 C ATOM 172 C VAL A 13 8.647 -7.395 -6.030 1.00 1.26 C ATOM 173 O VAL A 13 8.848 -6.892 -7.102 1.00 0.99 O ATOM 174 CB VAL A 13 9.925 -7.015 -3.892 1.00 1.81 C ATOM 175 CG1 VAL A 13 10.235 -8.509 -4.082 1.00 1.85 C ATOM 176 CG2 VAL A 13 11.148 -6.207 -4.244 1.00 1.81 C ATOM 0 H VAL A 13 7.705 -6.158 -2.989 1.00 1.65 H new ATOM 0 HA VAL A 13 8.907 -5.537 -5.174 1.00 1.50 H new ATOM 0 HB VAL A 13 9.639 -6.870 -2.850 1.00 1.81 H new ATOM 0 HG11 VAL A 13 11.063 -8.794 -3.433 1.00 1.85 H new ATOM 0 HG12 VAL A 13 9.355 -9.099 -3.826 1.00 1.85 H new ATOM 0 HG13 VAL A 13 10.507 -8.695 -5.121 1.00 1.85 H new ATOM 0 HG21 VAL A 13 11.985 -6.525 -3.623 1.00 1.81 H new ATOM 0 HG22 VAL A 13 11.396 -6.361 -5.294 1.00 1.81 H new ATOM 0 HG23 VAL A 13 10.948 -5.150 -4.069 1.00 1.81 H new ATOM 186 N ASP A 14 8.277 -8.624 -5.904 1.00 1.39 N ATOM 187 CA ASP A 14 8.179 -9.447 -7.134 1.00 1.24 C ATOM 188 C ASP A 14 7.126 -8.912 -8.101 1.00 1.04 C ATOM 189 O ASP A 14 6.737 -9.589 -9.031 1.00 1.05 O ATOM 190 CB ASP A 14 7.824 -10.883 -6.751 1.00 1.53 C ATOM 191 CG ASP A 14 9.078 -11.752 -6.863 1.00 1.56 C ATOM 192 OD1 ASP A 14 9.353 -12.160 -7.979 1.00 1.37 O ATOM 193 OD2 ASP A 14 9.691 -11.954 -5.830 1.00 1.84 O ATOM 0 H ASP A 14 8.042 -9.092 -5.029 1.00 1.39 H new ATOM 0 HA ASP A 14 9.145 -9.408 -7.638 1.00 1.24 H new ATOM 0 HB2 ASP A 14 7.433 -10.916 -5.734 1.00 1.53 H new ATOM 0 HB3 ASP A 14 7.041 -11.265 -7.406 1.00 1.53 H new ATOM 198 N VAL A 15 6.695 -7.709 -7.858 1.00 0.91 N ATOM 199 CA VAL A 15 5.673 -7.092 -8.741 1.00 0.73 C ATOM 200 C VAL A 15 6.127 -5.688 -9.114 1.00 0.44 C ATOM 201 O VAL A 15 5.841 -5.201 -10.187 1.00 0.24 O ATOM 202 CB VAL A 15 4.348 -6.969 -7.983 1.00 0.87 C ATOM 203 CG1 VAL A 15 3.275 -6.438 -8.939 1.00 0.81 C ATOM 204 CG2 VAL A 15 3.924 -8.326 -7.416 1.00 1.07 C ATOM 0 H VAL A 15 7.008 -7.125 -7.083 1.00 0.91 H new ATOM 0 HA VAL A 15 5.545 -7.710 -9.630 1.00 0.73 H new ATOM 0 HB VAL A 15 4.473 -6.278 -7.149 1.00 0.87 H new ATOM 0 HG11 VAL A 15 2.327 -6.347 -8.408 1.00 0.81 H new ATOM 0 HG12 VAL A 15 3.575 -5.460 -9.316 1.00 0.81 H new ATOM 0 HG13 VAL A 15 3.158 -7.128 -9.774 1.00 0.81 H new ATOM 0 HG21 VAL A 15 2.981 -8.218 -6.881 1.00 1.07 H new ATOM 0 HG22 VAL A 15 3.799 -9.038 -8.232 1.00 1.07 H new ATOM 0 HG23 VAL A 15 4.690 -8.690 -6.731 1.00 1.07 H new ATOM 214 N LEU A 16 6.841 -5.073 -8.206 1.00 0.57 N ATOM 215 CA LEU A 16 7.339 -3.700 -8.460 1.00 0.53 C ATOM 216 C LEU A 16 8.577 -3.825 -9.300 1.00 0.57 C ATOM 217 O LEU A 16 8.882 -2.996 -10.134 1.00 0.58 O ATOM 218 CB LEU A 16 7.750 -3.055 -7.126 1.00 0.81 C ATOM 219 CG LEU A 16 6.510 -2.571 -6.388 1.00 0.70 C ATOM 220 CD1 LEU A 16 6.810 -2.488 -4.889 1.00 0.96 C ATOM 221 CD2 LEU A 16 6.136 -1.177 -6.896 1.00 0.61 C ATOM 0 H LEU A 16 7.098 -5.468 -7.301 1.00 0.57 H new ATOM 0 HA LEU A 16 6.570 -3.100 -8.947 1.00 0.53 H new ATOM 0 HB2 LEU A 16 8.291 -3.776 -6.514 1.00 0.81 H new ATOM 0 HB3 LEU A 16 8.426 -2.220 -7.308 1.00 0.81 H new ATOM 0 HG LEU A 16 5.688 -3.265 -6.562 1.00 0.70 H new ATOM 0 HD11 LEU A 16 5.923 -2.141 -4.359 1.00 0.96 H new ATOM 0 HD12 LEU A 16 7.092 -3.474 -4.519 1.00 0.96 H new ATOM 0 HD13 LEU A 16 7.629 -1.789 -4.720 1.00 0.96 H new ATOM 0 HD21 LEU A 16 5.248 -0.825 -6.371 1.00 0.61 H new ATOM 0 HD22 LEU A 16 6.962 -0.490 -6.714 1.00 0.61 H new ATOM 0 HD23 LEU A 16 5.931 -1.222 -7.966 1.00 0.61 H new ATOM 233 N LEU A 17 9.266 -4.891 -9.041 1.00 0.65 N ATOM 234 CA LEU A 17 10.503 -5.165 -9.772 1.00 0.71 C ATOM 235 C LEU A 17 10.195 -5.271 -11.251 1.00 0.53 C ATOM 236 O LEU A 17 11.074 -5.311 -12.087 1.00 0.65 O ATOM 237 CB LEU A 17 10.987 -6.503 -9.235 1.00 0.82 C ATOM 238 CG LEU A 17 11.994 -6.246 -8.130 1.00 1.09 C ATOM 239 CD1 LEU A 17 12.338 -7.570 -7.448 1.00 1.21 C ATOM 240 CD2 LEU A 17 13.272 -5.623 -8.700 1.00 1.19 C ATOM 0 H LEU A 17 9.013 -5.589 -8.342 1.00 0.65 H new ATOM 0 HA LEU A 17 11.252 -4.383 -9.645 1.00 0.71 H new ATOM 0 HB2 LEU A 17 10.147 -7.084 -8.854 1.00 0.82 H new ATOM 0 HB3 LEU A 17 11.443 -7.088 -10.033 1.00 0.82 H new ATOM 0 HG LEU A 17 11.559 -5.554 -7.410 1.00 1.09 H new ATOM 0 HD11 LEU A 17 13.062 -7.392 -6.652 1.00 1.21 H new ATOM 0 HD12 LEU A 17 11.434 -8.007 -7.025 1.00 1.21 H new ATOM 0 HD13 LEU A 17 12.764 -8.256 -8.180 1.00 1.21 H new ATOM 0 HD21 LEU A 17 13.982 -5.446 -7.892 1.00 1.19 H new ATOM 0 HD22 LEU A 17 13.714 -6.302 -9.429 1.00 1.19 H new ATOM 0 HD23 LEU A 17 13.031 -4.677 -9.185 1.00 1.19 H new ATOM 252 N SER A 18 8.929 -5.317 -11.526 1.00 0.31 N ATOM 253 CA SER A 18 8.477 -5.421 -12.934 1.00 0.25 C ATOM 254 C SER A 18 8.158 -4.043 -13.507 1.00 0.46 C ATOM 255 O SER A 18 8.153 -3.858 -14.707 1.00 0.72 O ATOM 256 CB SER A 18 7.200 -6.266 -12.965 1.00 0.36 C ATOM 257 OG SER A 18 7.588 -7.459 -13.629 1.00 0.32 O ATOM 0 H SER A 18 8.182 -5.287 -10.832 1.00 0.31 H new ATOM 0 HA SER A 18 9.270 -5.874 -13.529 1.00 0.25 H new ATOM 0 HB2 SER A 18 6.834 -6.471 -11.959 1.00 0.36 H new ATOM 0 HB3 SER A 18 6.398 -5.756 -13.499 1.00 0.36 H new ATOM 0 HG SER A 18 6.819 -8.064 -13.690 1.00 0.32 H new ATOM 263 N TYR A 19 7.904 -3.096 -12.642 1.00 0.44 N ATOM 264 CA TYR A 19 7.586 -1.740 -13.137 1.00 0.68 C ATOM 265 C TYR A 19 8.839 -1.059 -13.678 1.00 1.03 C ATOM 266 O TYR A 19 8.766 -0.209 -14.541 1.00 1.23 O ATOM 267 CB TYR A 19 7.046 -0.931 -11.960 1.00 0.57 C ATOM 268 CG TYR A 19 5.534 -1.119 -11.889 1.00 0.41 C ATOM 269 CD1 TYR A 19 5.003 -2.323 -11.487 1.00 0.39 C ATOM 270 CD2 TYR A 19 4.680 -0.104 -12.265 1.00 0.48 C ATOM 271 CE1 TYR A 19 3.640 -2.515 -11.466 1.00 0.41 C ATOM 272 CE2 TYR A 19 3.323 -0.292 -12.246 1.00 0.62 C ATOM 273 CZ TYR A 19 2.785 -1.499 -11.847 1.00 0.58 C ATOM 274 OH TYR A 19 1.415 -1.688 -11.826 1.00 0.79 O ATOM 0 H TYR A 19 7.905 -3.208 -11.628 1.00 0.44 H new ATOM 0 HA TYR A 19 6.854 -1.803 -13.942 1.00 0.68 H new ATOM 0 HB2 TYR A 19 7.511 -1.259 -11.031 1.00 0.57 H new ATOM 0 HB3 TYR A 19 7.290 0.124 -12.083 1.00 0.57 H new ATOM 0 HD1 TYR A 19 5.661 -3.124 -11.185 1.00 0.39 H new ATOM 0 HD2 TYR A 19 5.084 0.848 -12.577 1.00 0.48 H new ATOM 0 HE1 TYR A 19 3.237 -3.466 -11.150 1.00 0.41 H new ATOM 0 HE2 TYR A 19 2.668 0.512 -12.546 1.00 0.62 H new ATOM 0 HH TYR A 19 1.216 -2.612 -11.568 1.00 0.79 H new ATOM 284 N CYS A 20 9.974 -1.463 -13.169 1.00 1.14 N ATOM 285 CA CYS A 20 11.248 -0.852 -13.642 1.00 1.51 C ATOM 286 C CYS A 20 11.764 -1.571 -14.883 1.00 1.59 C ATOM 287 O CYS A 20 12.832 -1.184 -15.327 1.00 1.88 O ATOM 288 CB CYS A 20 12.301 -0.973 -12.529 1.00 1.63 C ATOM 289 SG CYS A 20 12.505 0.435 -11.406 1.00 2.02 S ATOM 290 OXT CYS A 20 11.060 -2.467 -15.322 1.00 1.39 O ATOM 0 H CYS A 20 10.072 -2.183 -12.453 1.00 1.14 H new ATOM 0 HA CYS A 20 11.064 0.194 -13.890 1.00 1.51 H new ATOM 0 HB2 CYS A 20 12.055 -1.848 -11.928 1.00 1.63 H new ATOM 0 HB3 CYS A 20 13.265 -1.170 -12.999 1.00 1.63 H new TER 295 CYS A 20 HETATM 296 N PCA B -2 9.571 -0.898 12.112 1.00 8.92 N HETATM 297 CA PCA B -2 8.322 -0.187 11.724 1.00 8.46 C HETATM 298 CB PCA B -2 8.239 1.015 12.689 1.00 10.19 C HETATM 299 CG PCA B -2 9.463 0.897 13.604 1.00 11.33 C HETATM 300 CD PCA B -2 10.178 -0.357 13.122 1.00 10.44 C HETATM 301 OE PCA B -2 11.192 -0.785 13.642 1.00 11.60 O HETATM 302 C PCA B -2 8.394 0.318 10.288 1.00 8.07 C HETATM 303 O PCA B -2 7.763 1.295 9.942 1.00 8.95 O HETATM 0 H2 PCA B -2 9.491 -1.229 13.095 1.00 8.92 H new HETATM 0 HA PCA B -2 7.455 -0.845 11.783 1.00 8.46 H new HETATM 0 HB2 PCA B -2 8.248 1.958 12.142 1.00 10.19 H new HETATM 0 HB3 PCA B -2 7.315 0.991 13.266 1.00 10.19 H new HETATM 0 HG2 PCA B -2 10.104 1.775 13.525 1.00 11.33 H new HETATM 0 HG3 PCA B -2 9.170 0.810 14.650 1.00 11.33 H new ATOM 310 N GLN B -1 9.155 -0.364 9.474 1.00 7.38 N ATOM 311 CA GLN B -1 9.265 0.081 8.063 1.00 6.96 C ATOM 312 C GLN B -1 9.516 -1.080 7.082 1.00 7.20 C ATOM 313 O GLN B -1 10.506 -1.095 6.380 1.00 8.10 O ATOM 314 CB GLN B -1 10.445 1.068 7.996 1.00 7.61 C ATOM 315 CG GLN B -1 11.549 0.621 8.967 1.00 8.50 C ATOM 316 CD GLN B -1 11.920 -0.841 8.694 1.00 8.90 C ATOM 317 OE1 GLN B -1 12.463 -1.170 7.658 1.00 11.10 O ATOM 318 NE2 GLN B -1 11.656 -1.746 9.599 1.00 7.42 N ATOM 0 H GLN B -1 9.694 -1.194 9.722 1.00 7.38 H new ATOM 0 HA GLN B -1 8.321 0.537 7.764 1.00 6.96 H new ATOM 0 HB2 GLN B -1 10.837 1.113 6.980 1.00 7.61 H new ATOM 0 HB3 GLN B -1 10.107 2.072 8.252 1.00 7.61 H new ATOM 0 HG2 GLN B -1 12.427 1.256 8.851 1.00 8.50 H new ATOM 0 HG3 GLN B -1 11.208 0.733 9.996 1.00 8.50 H new ATOM 0 HE21 GLN B -1 11.200 -1.477 10.471 1.00 7.42 H new ATOM 0 HE22 GLN B -1 11.906 -2.721 9.433 1.00 7.42 H new ATOM 327 N PRO B 0 8.610 -2.038 7.036 1.00 6.50 N ATOM 328 CA PRO B 0 8.757 -3.183 6.131 1.00 6.67 C ATOM 329 C PRO B 0 8.185 -2.825 4.750 1.00 6.16 C ATOM 330 O PRO B 0 8.186 -1.674 4.359 1.00 6.54 O ATOM 331 CB PRO B 0 7.904 -4.278 6.805 1.00 5.96 C ATOM 332 CG PRO B 0 6.915 -3.557 7.746 1.00 5.51 C ATOM 333 CD PRO B 0 7.398 -2.104 7.886 1.00 5.65 C ATOM 0 HA PRO B 0 9.791 -3.490 5.974 1.00 6.67 H new ATOM 0 HB2 PRO B 0 7.369 -4.865 6.059 1.00 5.96 H new ATOM 0 HB3 PRO B 0 8.534 -4.970 7.363 1.00 5.96 H new ATOM 0 HG2 PRO B 0 5.904 -3.589 7.339 1.00 5.51 H new ATOM 0 HG3 PRO B 0 6.883 -4.047 8.719 1.00 5.51 H new ATOM 0 HD2 PRO B 0 6.638 -1.398 7.551 1.00 5.65 H new ATOM 0 HD3 PRO B 0 7.626 -1.859 8.923 1.00 5.65 H new ATOM 341 N GLN B 1 7.707 -3.809 4.047 1.00 5.67 N ATOM 342 CA GLN B 1 7.131 -3.552 2.700 1.00 5.85 C ATOM 343 C GLN B 1 6.104 -4.626 2.352 1.00 3.97 C ATOM 344 O GLN B 1 6.033 -5.086 1.231 1.00 4.59 O ATOM 345 CB GLN B 1 8.253 -3.567 1.648 1.00 7.13 C ATOM 346 CG GLN B 1 9.197 -4.754 1.884 1.00 7.20 C ATOM 347 CD GLN B 1 10.606 -4.220 2.147 1.00 9.58 C ATOM 348 OE1 GLN B 1 11.105 -4.266 3.252 1.00 9.65 O ATOM 349 NE2 GLN B 1 11.278 -3.700 1.155 1.00 11.70 N ATOM 0 H GLN B 1 7.690 -4.784 4.347 1.00 5.67 H new ATOM 0 HA GLN B 1 6.643 -2.577 2.707 1.00 5.85 H new ATOM 0 HB2 GLN B 1 7.822 -3.631 0.649 1.00 7.13 H new ATOM 0 HB3 GLN B 1 8.814 -2.634 1.694 1.00 7.13 H new ATOM 0 HG2 GLN B 1 8.854 -5.346 2.732 1.00 7.20 H new ATOM 0 HG3 GLN B 1 9.199 -5.413 1.016 1.00 7.20 H new ATOM 0 HE21 GLN B 1 10.863 -3.659 0.224 1.00 11.70 H new ATOM 0 HE22 GLN B 1 12.218 -3.335 1.311 1.00 11.70 H new ATOM 358 N ALA B 2 5.329 -5.002 3.331 1.00 2.35 N ATOM 359 CA ALA B 2 4.295 -6.042 3.096 1.00 1.93 C ATOM 360 C ALA B 2 3.009 -5.431 2.562 1.00 1.65 C ATOM 361 O ALA B 2 2.903 -5.096 1.398 1.00 2.16 O ATOM 362 CB ALA B 2 3.989 -6.731 4.434 1.00 3.25 C ATOM 0 H ALA B 2 5.368 -4.633 4.281 1.00 2.35 H new ATOM 0 HA ALA B 2 4.674 -6.751 2.360 1.00 1.93 H new ATOM 0 HB1 ALA B 2 3.231 -7.499 4.283 1.00 3.25 H new ATOM 0 HB2 ALA B 2 4.898 -7.190 4.823 1.00 3.25 H new ATOM 0 HB3 ALA B 2 3.621 -5.993 5.147 1.00 3.25 H new ATOM 368 N VAL B 3 2.061 -5.304 3.432 1.00 2.01 N ATOM 369 CA VAL B 3 0.752 -4.719 3.027 1.00 1.71 C ATOM 370 C VAL B 3 0.701 -3.222 3.286 1.00 1.35 C ATOM 371 O VAL B 3 -0.229 -2.550 2.886 1.00 1.48 O ATOM 372 CB VAL B 3 -0.346 -5.417 3.841 1.00 1.80 C ATOM 373 CG1 VAL B 3 -0.763 -4.567 5.051 1.00 1.98 C ATOM 374 CG2 VAL B 3 -1.568 -5.639 2.946 1.00 1.75 C ATOM 0 H VAL B 3 2.129 -5.579 4.412 1.00 2.01 H new ATOM 0 HA VAL B 3 0.609 -4.870 1.957 1.00 1.71 H new ATOM 0 HB VAL B 3 0.045 -6.368 4.202 1.00 1.80 H new ATOM 0 HG11 VAL B 3 -1.542 -5.086 5.609 1.00 1.98 H new ATOM 0 HG12 VAL B 3 0.100 -4.406 5.697 1.00 1.98 H new ATOM 0 HG13 VAL B 3 -1.143 -3.605 4.706 1.00 1.98 H new ATOM 0 HG21 VAL B 3 -2.353 -6.135 3.518 1.00 1.75 H new ATOM 0 HG22 VAL B 3 -1.934 -4.678 2.585 1.00 1.75 H new ATOM 0 HG23 VAL B 3 -1.289 -6.263 2.097 1.00 1.75 H new ATOM 384 N HIS B 4 1.689 -2.742 3.974 1.00 1.18 N ATOM 385 CA HIS B 4 1.729 -1.280 4.281 1.00 0.98 C ATOM 386 C HIS B 4 2.015 -0.458 3.028 1.00 0.83 C ATOM 387 O HIS B 4 2.692 0.551 3.082 1.00 1.76 O ATOM 388 CB HIS B 4 2.855 -1.012 5.280 1.00 1.36 C ATOM 389 CG HIS B 4 2.996 -2.209 6.216 1.00 2.15 C ATOM 390 ND1 HIS B 4 2.536 -2.278 7.395 1.00 2.49 N ATOM 391 CD2 HIS B 4 3.618 -3.421 6.004 1.00 3.11 C ATOM 392 CE1 HIS B 4 2.811 -3.411 7.919 1.00 3.50 C ATOM 393 NE2 HIS B 4 3.495 -4.190 7.098 1.00 3.88 N ATOM 0 H HIS B 4 2.470 -3.288 4.339 1.00 1.18 H new ATOM 0 HA HIS B 4 0.758 -0.994 4.685 1.00 0.98 H new ATOM 0 HB2 HIS B 4 3.792 -0.837 4.751 1.00 1.36 H new ATOM 0 HB3 HIS B 4 2.640 -0.111 5.854 1.00 1.36 H new ATOM 0 HD2 HIS B 4 4.127 -3.708 5.096 1.00 3.11 H new ATOM 0 HE1 HIS B 4 2.518 -3.699 8.918 1.00 3.50 H new ATOM 0 HE2 HIS B 4 3.842 -5.136 7.256 1.00 3.88 H new ATOM 401 N THR B 5 1.504 -0.908 1.925 1.00 1.68 N ATOM 402 CA THR B 5 1.731 -0.169 0.663 1.00 1.48 C ATOM 403 C THR B 5 1.526 1.331 0.855 1.00 1.47 C ATOM 404 O THR B 5 0.794 1.761 1.724 1.00 2.06 O ATOM 405 CB THR B 5 0.733 -0.673 -0.377 1.00 1.37 C ATOM 406 OG1 THR B 5 -0.448 -0.968 0.351 1.00 1.66 O ATOM 407 CG2 THR B 5 1.186 -2.021 -0.949 1.00 1.29 C ATOM 0 H THR B 5 0.940 -1.754 1.842 1.00 1.68 H new ATOM 0 HA THR B 5 2.758 -0.336 0.338 1.00 1.48 H new ATOM 0 HB THR B 5 0.620 0.062 -1.174 1.00 1.37 H new ATOM 0 HG1 THR B 5 -1.162 -1.219 -0.272 1.00 1.66 H new ATOM 0 HG21 THR B 5 0.462 -2.364 -1.688 1.00 1.29 H new ATOM 0 HG22 THR B 5 2.161 -1.906 -1.422 1.00 1.29 H new ATOM 0 HG23 THR B 5 1.257 -2.752 -0.144 1.00 1.29 H new ATOM 415 N TYR B 6 2.184 2.092 0.029 1.00 0.94 N ATOM 416 CA TYR B 6 2.069 3.566 0.113 1.00 0.95 C ATOM 417 C TYR B 6 0.969 4.063 -0.827 1.00 0.91 C ATOM 418 O TYR B 6 0.043 3.336 -1.132 1.00 1.09 O ATOM 419 CB TYR B 6 3.416 4.106 -0.341 1.00 0.96 C ATOM 420 CG TYR B 6 4.358 2.917 -0.309 1.00 0.97 C ATOM 421 CD1 TYR B 6 4.744 2.379 0.896 1.00 1.20 C ATOM 422 CD2 TYR B 6 4.684 2.257 -1.473 1.00 0.84 C ATOM 423 CE1 TYR B 6 5.429 1.192 0.941 1.00 1.31 C ATOM 424 CE2 TYR B 6 5.365 1.067 -1.435 1.00 0.97 C ATOM 425 CZ TYR B 6 5.749 0.520 -0.227 1.00 1.21 C ATOM 426 OH TYR B 6 6.425 -0.682 -0.183 1.00 1.41 O ATOM 0 H TYR B 6 2.802 1.749 -0.707 1.00 0.94 H new ATOM 0 HA TYR B 6 1.815 3.894 1.121 1.00 0.95 H new ATOM 0 HB2 TYR B 6 3.352 4.530 -1.343 1.00 0.96 H new ATOM 0 HB3 TYR B 6 3.764 4.901 0.319 1.00 0.96 H new ATOM 0 HD1 TYR B 6 4.506 2.895 1.814 1.00 1.20 H new ATOM 0 HD2 TYR B 6 4.401 2.681 -2.425 1.00 0.84 H new ATOM 0 HE1 TYR B 6 5.721 0.778 1.895 1.00 1.31 H new ATOM 0 HE2 TYR B 6 5.602 0.555 -2.356 1.00 0.97 H new ATOM 0 HH TYR B 6 6.565 -1.012 -1.095 1.00 1.41 H new ATOM 436 N CYS B 7 1.083 5.284 -1.276 1.00 0.75 N ATOM 437 CA CYS B 7 0.039 5.819 -2.196 1.00 0.71 C ATOM 438 C CYS B 7 0.450 7.175 -2.776 1.00 0.71 C ATOM 439 O CYS B 7 0.462 8.174 -2.085 1.00 0.72 O ATOM 440 CB CYS B 7 -1.271 5.990 -1.411 1.00 0.69 C ATOM 441 SG CYS B 7 -2.785 5.355 -2.174 1.00 2.12 S ATOM 0 H CYS B 7 1.842 5.926 -1.050 1.00 0.75 H new ATOM 0 HA CYS B 7 -0.089 5.117 -3.020 1.00 0.71 H new ATOM 0 HB2 CYS B 7 -1.151 5.502 -0.444 1.00 0.69 H new ATOM 0 HB3 CYS B 7 -1.412 7.053 -1.217 1.00 0.69 H new ATOM 446 N GLY B 8 0.780 7.174 -4.043 1.00 0.71 N ATOM 447 CA GLY B 8 1.194 8.447 -4.701 1.00 0.72 C ATOM 448 C GLY B 8 2.526 8.946 -4.138 1.00 0.85 C ATOM 449 O GLY B 8 2.776 8.828 -2.959 1.00 0.90 O ATOM 0 H GLY B 8 0.780 6.351 -4.646 1.00 0.71 H new ATOM 0 HA2 GLY B 8 1.284 8.292 -5.776 1.00 0.72 H new ATOM 0 HA3 GLY B 8 0.425 9.205 -4.552 1.00 0.72 H new ATOM 453 N ARG B 9 3.346 9.490 -5.006 1.00 0.92 N ATOM 454 CA ARG B 9 4.676 10.014 -4.568 1.00 1.04 C ATOM 455 C ARG B 9 5.570 8.922 -4.005 1.00 1.08 C ATOM 456 O ARG B 9 6.600 8.613 -4.569 1.00 1.14 O ATOM 457 CB ARG B 9 4.464 11.043 -3.475 1.00 1.10 C ATOM 458 CG ARG B 9 5.748 11.848 -3.347 1.00 1.04 C ATOM 459 CD ARG B 9 5.959 12.253 -1.897 1.00 1.03 C ATOM 460 NE ARG B 9 7.249 12.988 -1.835 1.00 2.32 N ATOM 461 CZ ARG B 9 7.408 13.950 -0.969 1.00 2.24 C ATOM 462 NH1 ARG B 9 7.065 13.747 0.272 1.00 2.34 N ATOM 463 NH2 ARG B 9 7.908 15.083 -1.376 1.00 2.08 N ATOM 0 H ARG B 9 3.149 9.593 -6.002 1.00 0.92 H new ATOM 0 HA ARG B 9 5.160 10.443 -5.445 1.00 1.04 H new ATOM 0 HB2 ARG B 9 3.626 11.695 -3.720 1.00 1.10 H new ATOM 0 HB3 ARG B 9 4.222 10.555 -2.531 1.00 1.10 H new ATOM 0 HG2 ARG B 9 6.595 11.257 -3.696 1.00 1.04 H new ATOM 0 HG3 ARG B 9 5.696 12.735 -3.978 1.00 1.04 H new ATOM 0 HD2 ARG B 9 5.140 12.882 -1.549 1.00 1.03 H new ATOM 0 HD3 ARG B 9 5.984 11.375 -1.251 1.00 1.03 H new ATOM 0 HE ARG B 9 8.009 12.740 -2.469 1.00 2.32 H new ATOM 0 HH11 ARG B 9 6.679 12.846 0.553 1.00 2.34 H new ATOM 0 HH12 ARG B 9 7.183 14.489 0.962 1.00 2.34 H new ATOM 0 HH21 ARG B 9 8.166 15.204 -2.355 1.00 2.08 H new ATOM 0 HH22 ARG B 9 8.041 15.849 -0.715 1.00 2.08 H new ATOM 477 N HIS B 10 5.196 8.395 -2.877 1.00 1.08 N ATOM 478 CA HIS B 10 6.022 7.330 -2.282 1.00 1.10 C ATOM 479 C HIS B 10 6.210 6.210 -3.285 1.00 1.09 C ATOM 480 O HIS B 10 6.986 5.303 -3.079 1.00 1.19 O ATOM 481 CB HIS B 10 5.335 6.837 -1.024 1.00 1.10 C ATOM 482 CG HIS B 10 5.292 8.034 -0.085 1.00 1.10 C ATOM 483 ND1 HIS B 10 6.246 8.855 0.088 1.00 1.19 N ATOM 484 CD2 HIS B 10 4.245 8.549 0.625 1.00 1.05 C ATOM 485 CE1 HIS B 10 5.871 9.827 0.826 1.00 1.19 C ATOM 486 NE2 HIS B 10 4.615 9.700 1.213 1.00 1.12 N ATOM 0 H HIS B 10 4.362 8.656 -2.350 1.00 1.08 H new ATOM 0 HA HIS B 10 7.010 7.709 -2.020 1.00 1.10 H new ATOM 0 HB2 HIS B 10 4.331 6.474 -1.242 1.00 1.10 H new ATOM 0 HB3 HIS B 10 5.883 6.008 -0.577 1.00 1.10 H new ATOM 0 HD2 HIS B 10 3.266 8.099 0.702 1.00 1.05 H new ATOM 0 HE1 HIS B 10 6.506 10.656 1.101 1.00 1.19 H new ATOM 0 HE2 HIS B 10 4.064 10.319 1.808 1.00 1.12 H new ATOM 494 N LEU B 11 5.471 6.301 -4.358 1.00 0.99 N ATOM 495 CA LEU B 11 5.581 5.266 -5.404 1.00 0.95 C ATOM 496 C LEU B 11 6.616 5.740 -6.408 1.00 1.09 C ATOM 497 O LEU B 11 7.247 4.948 -7.079 1.00 1.12 O ATOM 498 CB LEU B 11 4.230 5.114 -6.139 1.00 0.69 C ATOM 499 CG LEU B 11 3.405 3.918 -5.616 1.00 0.50 C ATOM 500 CD1 LEU B 11 4.224 2.616 -5.624 1.00 0.47 C ATOM 501 CD2 LEU B 11 2.921 4.216 -4.198 1.00 0.93 C ATOM 0 H LEU B 11 4.801 7.047 -4.547 1.00 0.99 H new ATOM 0 HA LEU B 11 5.859 4.311 -4.957 1.00 0.95 H new ATOM 0 HB2 LEU B 11 3.651 6.030 -6.022 1.00 0.69 H new ATOM 0 HB3 LEU B 11 4.413 4.987 -7.206 1.00 0.69 H new ATOM 0 HG LEU B 11 2.552 3.778 -6.280 1.00 0.50 H new ATOM 0 HD11 LEU B 11 3.610 1.797 -5.249 1.00 0.47 H new ATOM 0 HD12 LEU B 11 4.543 2.393 -6.642 1.00 0.47 H new ATOM 0 HD13 LEU B 11 5.100 2.733 -4.986 1.00 0.47 H new ATOM 0 HD21 LEU B 11 2.338 3.372 -3.828 1.00 0.93 H new ATOM 0 HD22 LEU B 11 3.780 4.378 -3.547 1.00 0.93 H new ATOM 0 HD23 LEU B 11 2.299 5.111 -4.206 1.00 0.93 H new ATOM 513 N ALA B 12 6.765 7.040 -6.496 1.00 1.21 N ATOM 514 CA ALA B 12 7.760 7.579 -7.453 1.00 1.38 C ATOM 515 C ALA B 12 9.167 7.388 -6.903 1.00 1.54 C ATOM 516 O ALA B 12 10.102 7.167 -7.643 1.00 1.79 O ATOM 517 CB ALA B 12 7.500 9.080 -7.647 1.00 1.53 C ATOM 0 H ALA B 12 6.248 7.733 -5.955 1.00 1.21 H new ATOM 0 HA ALA B 12 7.670 7.052 -8.403 1.00 1.38 H new ATOM 0 HB1 ALA B 12 8.227 9.487 -8.350 1.00 1.53 H new ATOM 0 HB2 ALA B 12 6.494 9.227 -8.040 1.00 1.53 H new ATOM 0 HB3 ALA B 12 7.594 9.592 -6.690 1.00 1.53 H new ATOM 523 N ARG B 13 9.288 7.474 -5.608 1.00 1.46 N ATOM 524 CA ARG B 13 10.626 7.297 -4.995 1.00 1.54 C ATOM 525 C ARG B 13 10.968 5.805 -4.932 1.00 1.51 C ATOM 526 O ARG B 13 12.117 5.430 -4.808 1.00 1.64 O ATOM 527 CB ARG B 13 10.584 7.910 -3.571 1.00 1.55 C ATOM 528 CG ARG B 13 11.702 7.357 -2.654 1.00 1.87 C ATOM 529 CD ARG B 13 13.088 7.787 -3.163 1.00 2.28 C ATOM 530 NE ARG B 13 13.491 9.043 -2.469 1.00 1.89 N ATOM 531 CZ ARG B 13 14.364 9.839 -3.032 1.00 1.70 C ATOM 532 NH1 ARG B 13 15.579 9.404 -3.238 1.00 2.14 N ATOM 533 NH2 ARG B 13 13.989 11.041 -3.381 1.00 1.11 N ATOM 0 H ARG B 13 8.525 7.657 -4.956 1.00 1.46 H new ATOM 0 HA ARG B 13 11.393 7.796 -5.588 1.00 1.54 H new ATOM 0 HB2 ARG B 13 10.680 8.993 -3.642 1.00 1.55 H new ATOM 0 HB3 ARG B 13 9.613 7.705 -3.119 1.00 1.55 H new ATOM 0 HG2 ARG B 13 11.555 7.718 -1.636 1.00 1.87 H new ATOM 0 HG3 ARG B 13 11.644 6.269 -2.618 1.00 1.87 H new ATOM 0 HD2 ARG B 13 13.819 7.001 -2.974 1.00 2.28 H new ATOM 0 HD3 ARG B 13 13.061 7.945 -4.241 1.00 2.28 H new ATOM 0 HE ARG B 13 13.089 9.280 -1.562 1.00 1.89 H new ATOM 0 HH11 ARG B 13 15.835 8.456 -2.961 1.00 2.14 H new ATOM 0 HH12 ARG B 13 16.271 10.012 -3.676 1.00 2.14 H new ATOM 0 HH21 ARG B 13 13.030 11.345 -3.213 1.00 1.11 H new ATOM 0 HH22 ARG B 13 14.655 11.676 -3.821 1.00 1.11 H new ATOM 547 N THR B 14 9.952 4.984 -5.021 1.00 1.33 N ATOM 548 CA THR B 14 10.177 3.511 -4.971 1.00 1.29 C ATOM 549 C THR B 14 10.855 2.991 -6.241 1.00 1.29 C ATOM 550 O THR B 14 11.887 2.355 -6.172 1.00 1.33 O ATOM 551 CB THR B 14 8.810 2.829 -4.829 1.00 1.22 C ATOM 552 OG1 THR B 14 8.218 3.408 -3.680 1.00 1.27 O ATOM 553 CG2 THR B 14 8.954 1.344 -4.469 1.00 1.15 C ATOM 0 H THR B 14 8.979 5.271 -5.126 1.00 1.33 H new ATOM 0 HA THR B 14 10.832 3.288 -4.129 1.00 1.29 H new ATOM 0 HB THR B 14 8.256 2.941 -5.761 1.00 1.22 H new ATOM 0 HG1 THR B 14 7.666 4.173 -3.946 1.00 1.27 H new ATOM 0 HG21 THR B 14 7.965 0.894 -4.377 1.00 1.15 H new ATOM 0 HG22 THR B 14 9.514 0.832 -5.252 1.00 1.15 H new ATOM 0 HG23 THR B 14 9.485 1.249 -3.522 1.00 1.15 H new ATOM 561 N LEU B 15 10.263 3.255 -7.378 1.00 1.27 N ATOM 562 CA LEU B 15 10.888 2.769 -8.644 1.00 1.28 C ATOM 563 C LEU B 15 12.182 3.491 -8.891 1.00 1.48 C ATOM 564 O LEU B 15 12.906 3.184 -9.806 1.00 1.76 O ATOM 565 CB LEU B 15 9.939 3.041 -9.813 1.00 1.18 C ATOM 566 CG LEU B 15 8.599 2.361 -9.549 1.00 0.96 C ATOM 567 CD1 LEU B 15 7.726 2.509 -10.796 1.00 0.91 C ATOM 568 CD2 LEU B 15 8.841 0.878 -9.256 1.00 0.80 C ATOM 0 H LEU B 15 9.392 3.775 -7.484 1.00 1.27 H new ATOM 0 HA LEU B 15 11.081 1.700 -8.556 1.00 1.28 H new ATOM 0 HB2 LEU B 15 9.796 4.114 -9.937 1.00 1.18 H new ATOM 0 HB3 LEU B 15 10.372 2.668 -10.741 1.00 1.18 H new ATOM 0 HG LEU B 15 8.100 2.818 -8.695 1.00 0.96 H new ATOM 0 HD11 LEU B 15 6.763 2.028 -10.625 1.00 0.91 H new ATOM 0 HD12 LEU B 15 7.571 3.567 -11.008 1.00 0.91 H new ATOM 0 HD13 LEU B 15 8.221 2.038 -11.645 1.00 0.91 H new ATOM 0 HD21 LEU B 15 7.888 0.384 -9.066 1.00 0.80 H new ATOM 0 HD22 LEU B 15 9.326 0.412 -10.114 1.00 0.80 H new ATOM 0 HD23 LEU B 15 9.481 0.780 -8.379 1.00 0.80 H new ATOM 580 N ALA B 16 12.434 4.438 -8.062 1.00 1.36 N ATOM 581 CA ALA B 16 13.682 5.220 -8.195 1.00 1.53 C ATOM 582 C ALA B 16 14.672 4.628 -7.232 1.00 1.67 C ATOM 583 O ALA B 16 15.817 5.020 -7.169 1.00 1.92 O ATOM 584 CB ALA B 16 13.418 6.664 -7.799 1.00 1.52 C ATOM 0 H ALA B 16 11.829 4.712 -7.288 1.00 1.36 H new ATOM 0 HA ALA B 16 14.053 5.192 -9.220 1.00 1.53 H new ATOM 0 HB1 ALA B 16 14.337 7.242 -7.896 1.00 1.52 H new ATOM 0 HB2 ALA B 16 12.653 7.086 -8.451 1.00 1.52 H new ATOM 0 HB3 ALA B 16 13.074 6.701 -6.765 1.00 1.52 H new ATOM 590 N ASP B 17 14.152 3.716 -6.462 1.00 1.55 N ATOM 591 CA ASP B 17 14.976 3.024 -5.462 1.00 1.71 C ATOM 592 C ASP B 17 15.235 1.624 -5.971 1.00 1.57 C ATOM 593 O ASP B 17 16.177 0.969 -5.572 1.00 1.75 O ATOM 594 CB ASP B 17 14.211 2.953 -4.133 1.00 1.76 C ATOM 595 CG ASP B 17 15.075 2.240 -3.091 1.00 2.94 C ATOM 596 OD1 ASP B 17 15.902 2.926 -2.511 1.00 3.78 O ATOM 597 OD2 ASP B 17 14.861 1.050 -2.931 1.00 3.35 O ATOM 0 H ASP B 17 13.175 3.423 -6.491 1.00 1.55 H new ATOM 0 HA ASP B 17 15.915 3.554 -5.302 1.00 1.71 H new ATOM 0 HB2 ASP B 17 13.961 3.957 -3.790 1.00 1.76 H new ATOM 0 HB3 ASP B 17 13.270 2.419 -4.269 1.00 1.76 H new ATOM 602 N LEU B 18 14.367 1.187 -6.842 1.00 1.28 N ATOM 603 CA LEU B 18 14.533 -0.167 -7.408 1.00 1.12 C ATOM 604 C LEU B 18 15.318 -0.055 -8.693 1.00 1.10 C ATOM 605 O LEU B 18 16.306 -0.739 -8.885 1.00 1.07 O ATOM 606 CB LEU B 18 13.163 -0.740 -7.696 1.00 0.98 C ATOM 607 CG LEU B 18 12.459 -0.938 -6.360 1.00 0.94 C ATOM 608 CD1 LEU B 18 10.961 -0.716 -6.544 1.00 0.80 C ATOM 609 CD2 LEU B 18 12.734 -2.357 -5.876 1.00 0.95 C ATOM 0 H LEU B 18 13.559 1.709 -7.180 1.00 1.28 H new ATOM 0 HA LEU B 18 15.061 -0.816 -6.710 1.00 1.12 H new ATOM 0 HB2 LEU B 18 12.592 -0.066 -8.334 1.00 0.98 H new ATOM 0 HB3 LEU B 18 13.248 -1.687 -8.229 1.00 0.98 H new ATOM 0 HG LEU B 18 12.828 -0.226 -5.621 1.00 0.94 H new ATOM 0 HD11 LEU B 18 10.452 -0.857 -5.590 1.00 0.80 H new ATOM 0 HD12 LEU B 18 10.785 0.298 -6.903 1.00 0.80 H new ATOM 0 HD13 LEU B 18 10.574 -1.431 -7.270 1.00 0.80 H new ATOM 0 HD21 LEU B 18 12.237 -2.518 -4.919 1.00 0.95 H new ATOM 0 HD22 LEU B 18 12.354 -3.071 -6.607 1.00 0.95 H new ATOM 0 HD23 LEU B 18 13.808 -2.499 -5.756 1.00 0.95 H new ATOM 621 N CYS B 19 14.864 0.803 -9.569 1.00 1.15 N ATOM 622 CA CYS B 19 15.603 0.960 -10.842 1.00 1.18 C ATOM 623 C CYS B 19 17.031 1.282 -10.446 1.00 1.35 C ATOM 624 O CYS B 19 17.968 1.155 -11.209 1.00 1.44 O ATOM 625 CB CYS B 19 15.006 2.139 -11.621 1.00 1.32 C ATOM 626 SG CYS B 19 13.454 1.841 -12.510 1.00 1.81 S ATOM 0 H CYS B 19 14.034 1.386 -9.458 1.00 1.15 H new ATOM 0 HA CYS B 19 15.549 0.069 -11.467 1.00 1.18 H new ATOM 0 HB2 CYS B 19 14.843 2.959 -10.921 1.00 1.32 H new ATOM 0 HB3 CYS B 19 15.749 2.479 -12.342 1.00 1.32 H new ATOM 631 N TRP B 20 17.124 1.705 -9.214 1.00 1.41 N ATOM 632 CA TRP B 20 18.417 2.069 -8.616 1.00 1.61 C ATOM 633 C TRP B 20 19.210 0.801 -8.368 1.00 1.28 C ATOM 634 O TRP B 20 20.353 0.693 -8.768 1.00 1.09 O ATOM 635 CB TRP B 20 18.107 2.712 -7.264 1.00 1.99 C ATOM 636 CG TRP B 20 19.154 3.770 -6.906 1.00 2.63 C ATOM 637 CD1 TRP B 20 19.257 4.963 -7.516 1.00 2.87 C ATOM 638 CD2 TRP B 20 20.059 3.673 -5.921 1.00 3.11 C ATOM 639 NE1 TRP B 20 20.251 5.563 -6.863 1.00 3.45 N ATOM 640 CE2 TRP B 20 20.805 4.838 -5.858 1.00 3.63 C ATOM 641 CE3 TRP B 20 20.321 2.651 -5.013 1.00 3.23 C ATOM 642 CZ2 TRP B 20 21.795 4.982 -4.907 1.00 4.18 C ATOM 643 CZ3 TRP B 20 21.311 2.800 -4.066 1.00 3.81 C ATOM 644 CH2 TRP B 20 22.047 3.964 -4.011 1.00 4.26 C ATOM 0 H TRP B 20 16.326 1.812 -8.588 1.00 1.41 H new ATOM 0 HA TRP B 20 18.982 2.739 -9.264 1.00 1.61 H new ATOM 0 HB2 TRP B 20 17.118 3.169 -7.293 1.00 1.99 H new ATOM 0 HB3 TRP B 20 18.081 1.945 -6.490 1.00 1.99 H new ATOM 0 HD1 TRP B 20 18.673 5.345 -8.340 1.00 2.87 H new ATOM 0 HE1 TRP B 20 20.573 6.501 -7.101 1.00 3.45 H new ATOM 0 HE3 TRP B 20 19.746 1.738 -5.051 1.00 3.23 H new ATOM 0 HZ2 TRP B 20 22.373 5.893 -4.864 1.00 4.18 H new ATOM 0 HZ3 TRP B 20 21.511 2.003 -3.365 1.00 3.81 H new ATOM 0 HH2 TRP B 20 22.821 4.079 -3.267 1.00 4.26 H new ATOM 655 N GLU B 21 18.581 -0.156 -7.725 1.00 1.24 N ATOM 656 CA GLU B 21 19.317 -1.416 -7.457 1.00 1.01 C ATOM 657 C GLU B 21 19.511 -2.169 -8.766 1.00 0.60 C ATOM 658 O GLU B 21 20.256 -3.129 -8.837 1.00 0.47 O ATOM 659 CB GLU B 21 18.495 -2.284 -6.489 1.00 1.18 C ATOM 660 CG GLU B 21 19.120 -2.231 -5.090 1.00 2.35 C ATOM 661 CD GLU B 21 18.418 -3.246 -4.184 1.00 2.84 C ATOM 662 OE1 GLU B 21 18.874 -4.379 -4.184 1.00 4.07 O ATOM 663 OE2 GLU B 21 17.469 -2.831 -3.540 1.00 2.32 O ATOM 0 H GLU B 21 17.620 -0.116 -7.386 1.00 1.24 H new ATOM 0 HA GLU B 21 20.288 -1.191 -7.015 1.00 1.01 H new ATOM 0 HB2 GLU B 21 17.465 -1.929 -6.452 1.00 1.18 H new ATOM 0 HB3 GLU B 21 18.464 -3.314 -6.845 1.00 1.18 H new ATOM 0 HG2 GLU B 21 20.186 -2.453 -5.147 1.00 2.35 H new ATOM 0 HG3 GLU B 21 19.025 -1.228 -4.674 1.00 2.35 H new ATOM 670 N ALA B 22 18.836 -1.703 -9.780 1.00 0.69 N ATOM 671 CA ALA B 22 18.948 -2.359 -11.103 1.00 0.94 C ATOM 672 C ALA B 22 20.120 -1.776 -11.891 1.00 1.30 C ATOM 673 O ALA B 22 20.611 -2.392 -12.815 1.00 1.63 O ATOM 674 CB ALA B 22 17.647 -2.108 -11.879 1.00 0.98 C ATOM 0 H ALA B 22 18.213 -0.896 -9.745 1.00 0.69 H new ATOM 0 HA ALA B 22 19.116 -3.427 -10.965 1.00 0.94 H new ATOM 0 HB1 ALA B 22 17.710 -2.584 -12.858 1.00 0.98 H new ATOM 0 HB2 ALA B 22 16.807 -2.526 -11.325 1.00 0.98 H new ATOM 0 HB3 ALA B 22 17.500 -1.035 -12.006 1.00 0.98 H new ATOM 680 N GLY B 23 20.549 -0.598 -11.515 1.00 1.34 N ATOM 681 CA GLY B 23 21.691 0.017 -12.252 1.00 1.70 C ATOM 682 C GLY B 23 22.079 1.368 -11.643 1.00 2.24 C ATOM 683 O GLY B 23 21.988 2.389 -12.298 1.00 3.01 O ATOM 0 H GLY B 23 20.167 -0.046 -10.747 1.00 1.34 H new ATOM 0 HA2 GLY B 23 22.548 -0.656 -12.227 1.00 1.70 H new ATOM 0 HA3 GLY B 23 21.421 0.151 -13.300 1.00 1.70 H new ATOM 687 N VAL B 24 22.506 1.351 -10.408 1.00 2.12 N ATOM 688 CA VAL B 24 22.903 2.631 -9.753 1.00 3.02 C ATOM 689 C VAL B 24 23.773 3.478 -10.674 1.00 3.73 C ATOM 690 O VAL B 24 23.967 4.655 -10.445 1.00 4.53 O ATOM 691 CB VAL B 24 23.720 2.322 -8.483 1.00 3.27 C ATOM 692 CG1 VAL B 24 23.807 3.585 -7.620 1.00 4.36 C ATOM 693 CG2 VAL B 24 23.042 1.215 -7.671 1.00 2.89 C ATOM 0 H VAL B 24 22.596 0.516 -9.830 1.00 2.12 H new ATOM 0 HA VAL B 24 21.992 3.180 -9.513 1.00 3.02 H new ATOM 0 HB VAL B 24 24.717 1.994 -8.776 1.00 3.27 H new ATOM 0 HG11 VAL B 24 24.384 3.372 -6.720 1.00 4.36 H new ATOM 0 HG12 VAL B 24 24.296 4.379 -8.185 1.00 4.36 H new ATOM 0 HG13 VAL B 24 22.803 3.904 -7.340 1.00 4.36 H new ATOM 0 HG21 VAL B 24 23.630 1.007 -6.777 1.00 2.89 H new ATOM 0 HG22 VAL B 24 22.042 1.537 -7.381 1.00 2.89 H new ATOM 0 HG23 VAL B 24 22.971 0.311 -8.276 1.00 2.89 H new ATOM 703 N ASP B 25 24.279 2.861 -11.699 1.00 3.47 N ATOM 704 CA ASP B 25 25.142 3.609 -12.656 1.00 4.22 C ATOM 705 C ASP B 25 24.546 4.978 -12.970 1.00 5.35 C ATOM 706 O ASP B 25 25.341 5.872 -13.206 1.00 6.35 O ATOM 707 CB ASP B 25 25.238 2.803 -13.959 1.00 3.80 C ATOM 708 CG ASP B 25 26.540 1.996 -13.964 1.00 3.12 C ATOM 709 OD1 ASP B 25 26.489 0.886 -13.463 1.00 3.14 O ATOM 710 OD2 ASP B 25 27.511 2.536 -14.469 1.00 2.73 O ATOM 711 OXT ASP B 25 23.328 5.054 -12.957 1.00 5.16 O ATOM 0 H ASP B 25 24.135 1.875 -11.918 1.00 3.47 H new ATOM 0 HA ASP B 25 26.126 3.750 -12.209 1.00 4.22 H new ATOM 0 HB2 ASP B 25 24.382 2.134 -14.049 1.00 3.80 H new ATOM 0 HB3 ASP B 25 25.210 3.474 -14.817 1.00 3.80 H new TER 716 ASP B 25