USER MOD reduce.3.24.130724 H: found=0, std=0, add=469, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 467 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 Set 1.1: A 9 SER OG : rot -70:sc= 1.2 USER MOD Set 1.2: A 33 TYR OH : rot -29:sc= 1.21 USER MOD Set 2.1: A 29 THR OG1 : rot -179:sc= 0.0453 USER MOD Set 2.2: A 30 HIS : no HD1:sc= -0.0769 X(o=-0.032,f=-0.21) USER MOD Single : A 1 ARG N :NH3+ -168:sc= 1.27 (180deg=1.12) USER MOD Single : A 4 TYR OH : rot 180:sc= 1.3 USER MOD Single : A 5 SER OG : rot 170:sc= -0.338 USER MOD Single : A 6 HIS : no HE2:sc= 0.171 K(o=0.17,f=-3.8!) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot 180:sc=0.000117 USER MOD Single : A 15 LYS NZ :NH3+ 161:sc= 0.515 (180deg=0.18) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0.124 USER MOD Single : A 20 ASN : amide:sc= 0.919 K(o=0.92,f=-4!) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.0106 USER MOD Single : A 23 TYR OH : rot 8:sc= 1.21 USER MOD Single : A 24 LYS NZ :NH3+ 152:sc= 1.35 (180deg=0.956) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot -44:sc= 1.2 USER MOD Single : A 43 THR OG1 : rot 180:sc= 0.043 USER MOD Single : A 45 MET CE :methyl 172:sc= 0 (180deg=-0.071) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 GLN : amide:sc= 0.978 K(o=0.98,f=-6.7!) USER MOD Single : A 50 THR OG1 : rot 169:sc= 1.06 USER MOD Single : A 54 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0509) USER MOD Single : A 59 ASN : amide:sc= 1.71 K(o=1.7,f=-11!) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 13.624 3.688 -0.942 1.00 0.00 N ATOM 2 CA ARG A 1 12.621 3.253 0.045 1.00 0.00 C ATOM 3 C ARG A 1 12.072 1.891 -0.380 1.00 0.00 C ATOM 4 O ARG A 1 11.944 1.667 -1.580 1.00 0.00 O ATOM 5 CB ARG A 1 11.495 4.296 0.114 1.00 0.00 C ATOM 6 CG ARG A 1 10.259 3.901 0.933 1.00 0.00 C ATOM 7 CD ARG A 1 10.556 3.679 2.415 1.00 0.00 C ATOM 8 NE ARG A 1 11.040 4.903 3.068 1.00 0.00 N ATOM 9 CZ ARG A 1 12.222 5.085 3.680 1.00 0.00 C ATOM 10 NH1 ARG A 1 13.159 4.131 3.710 1.00 0.00 N ATOM 11 NH2 ARG A 1 12.470 6.251 4.281 1.00 0.00 N ATOM 0 H1 ARG A 1 14.149 4.504 -0.567 1.00 0.00 H new ATOM 0 H2 ARG A 1 14.286 2.908 -1.131 1.00 0.00 H new ATOM 0 H3 ARG A 1 13.147 3.959 -1.825 1.00 0.00 H new ATOM 0 HA ARG A 1 13.071 3.162 1.034 1.00 0.00 H new ATOM 0 HB2 ARG A 1 11.904 5.216 0.532 1.00 0.00 H new ATOM 0 HB3 ARG A 1 11.175 4.523 -0.903 1.00 0.00 H new ATOM 0 HG2 ARG A 1 9.503 4.680 0.835 1.00 0.00 H new ATOM 0 HG3 ARG A 1 9.832 2.989 0.515 1.00 0.00 H new ATOM 0 HD2 ARG A 1 9.653 3.332 2.918 1.00 0.00 H new ATOM 0 HD3 ARG A 1 11.302 2.892 2.521 1.00 0.00 H new ATOM 0 HE ARG A 1 10.408 5.704 3.055 1.00 0.00 H new ATOM 0 HH11 ARG A 1 12.987 3.232 3.259 1.00 0.00 H new ATOM 0 HH12 ARG A 1 14.046 4.302 4.184 1.00 0.00 H new ATOM 0 HH21 ARG A 1 11.766 6.989 4.272 1.00 0.00 H new ATOM 0 HH22 ARG A 1 13.363 6.403 4.750 1.00 0.00 H new ATOM 27 N ILE A 2 11.807 0.977 0.555 1.00 0.00 N ATOM 28 CA ILE A 2 11.178 -0.309 0.266 1.00 0.00 C ATOM 29 C ILE A 2 9.726 -0.196 0.704 1.00 0.00 C ATOM 30 O ILE A 2 9.469 0.352 1.772 1.00 0.00 O ATOM 31 CB ILE A 2 11.869 -1.445 1.043 1.00 0.00 C ATOM 32 CG1 ILE A 2 13.376 -1.510 0.757 1.00 0.00 C ATOM 33 CG2 ILE A 2 11.205 -2.794 0.718 1.00 0.00 C ATOM 34 CD1 ILE A 2 13.695 -1.684 -0.728 1.00 0.00 C ATOM 0 H ILE A 2 12.026 1.112 1.542 1.00 0.00 H new ATOM 0 HA ILE A 2 11.259 -0.542 -0.796 1.00 0.00 H new ATOM 0 HB ILE A 2 11.750 -1.231 2.105 1.00 0.00 H new ATOM 0 HG12 ILE A 2 13.849 -0.597 1.120 1.00 0.00 H new ATOM 0 HG13 ILE A 2 13.811 -2.339 1.316 1.00 0.00 H new ATOM 0 HG21 ILE A 2 11.703 -3.588 1.274 1.00 0.00 H new ATOM 0 HG22 ILE A 2 10.153 -2.759 1.000 1.00 0.00 H new ATOM 0 HG23 ILE A 2 11.288 -2.992 -0.351 1.00 0.00 H new ATOM 0 HD11 ILE A 2 14.776 -1.723 -0.866 1.00 0.00 H new ATOM 0 HD12 ILE A 2 13.249 -2.611 -1.090 1.00 0.00 H new ATOM 0 HD13 ILE A 2 13.288 -0.843 -1.289 1.00 0.00 H new ATOM 46 N CYS A 3 8.784 -0.710 -0.082 1.00 0.00 N ATOM 47 CA CYS A 3 7.371 -0.698 0.265 1.00 0.00 C ATOM 48 C CYS A 3 6.833 -2.095 -0.008 1.00 0.00 C ATOM 49 O CYS A 3 7.400 -2.815 -0.827 1.00 0.00 O ATOM 50 CB CYS A 3 6.638 0.358 -0.570 1.00 0.00 C ATOM 51 SG CYS A 3 7.162 2.070 -0.280 1.00 0.00 S ATOM 0 H CYS A 3 8.983 -1.148 -0.981 1.00 0.00 H new ATOM 0 HA CYS A 3 7.219 -0.440 1.313 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.779 0.126 -1.626 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.570 0.282 -0.366 1.00 0.00 H new ATOM 56 N TYR A 4 5.778 -2.522 0.684 1.00 0.00 N ATOM 57 CA TYR A 4 5.184 -3.819 0.418 1.00 0.00 C ATOM 58 C TYR A 4 4.427 -3.719 -0.906 1.00 0.00 C ATOM 59 O TYR A 4 4.017 -2.621 -1.287 1.00 0.00 O ATOM 60 CB TYR A 4 4.297 -4.259 1.584 1.00 0.00 C ATOM 61 CG TYR A 4 5.047 -4.955 2.702 1.00 0.00 C ATOM 62 CD1 TYR A 4 5.588 -6.234 2.483 1.00 0.00 C ATOM 63 CD2 TYR A 4 5.141 -4.374 3.978 1.00 0.00 C ATOM 64 CE1 TYR A 4 6.164 -6.952 3.542 1.00 0.00 C ATOM 65 CE2 TYR A 4 5.702 -5.101 5.043 1.00 0.00 C ATOM 66 CZ TYR A 4 6.199 -6.396 4.829 1.00 0.00 C ATOM 67 OH TYR A 4 6.764 -7.098 5.857 1.00 0.00 O ATOM 0 H TYR A 4 5.324 -1.989 1.426 1.00 0.00 H new ATOM 0 HA TYR A 4 5.949 -4.590 0.327 1.00 0.00 H new ATOM 0 HB2 TYR A 4 3.789 -3.384 1.991 1.00 0.00 H new ATOM 0 HB3 TYR A 4 3.525 -4.929 1.207 1.00 0.00 H new ATOM 0 HD1 TYR A 4 5.560 -6.666 1.494 1.00 0.00 H new ATOM 0 HD2 TYR A 4 4.782 -3.368 4.141 1.00 0.00 H new ATOM 0 HE1 TYR A 4 6.580 -7.933 3.366 1.00 0.00 H new ATOM 0 HE2 TYR A 4 5.751 -4.662 6.028 1.00 0.00 H new ATOM 0 HH TYR A 4 6.708 -6.572 6.682 1.00 0.00 H new ATOM 77 N SER A 5 4.291 -4.841 -1.621 1.00 0.00 N ATOM 78 CA SER A 5 3.654 -4.886 -2.930 1.00 0.00 C ATOM 79 C SER A 5 2.445 -5.820 -2.932 1.00 0.00 C ATOM 80 O SER A 5 1.357 -5.413 -3.331 1.00 0.00 O ATOM 81 CB SER A 5 4.708 -5.323 -3.951 1.00 0.00 C ATOM 82 OG SER A 5 5.265 -6.581 -3.627 1.00 0.00 O ATOM 0 H SER A 5 4.625 -5.749 -1.299 1.00 0.00 H new ATOM 0 HA SER A 5 3.273 -3.899 -3.193 1.00 0.00 H new ATOM 0 HB2 SER A 5 4.256 -5.370 -4.942 1.00 0.00 H new ATOM 0 HB3 SER A 5 5.500 -4.576 -3.997 1.00 0.00 H new ATOM 0 HG SER A 5 5.810 -6.900 -4.376 1.00 0.00 H new ATOM 88 N HIS A 6 2.653 -7.070 -2.506 1.00 0.00 N ATOM 89 CA HIS A 6 1.632 -8.114 -2.496 1.00 0.00 C ATOM 90 C HIS A 6 0.275 -7.604 -1.982 1.00 0.00 C ATOM 91 O HIS A 6 0.172 -7.087 -0.870 1.00 0.00 O ATOM 92 CB HIS A 6 2.124 -9.314 -1.673 1.00 0.00 C ATOM 93 CG HIS A 6 2.182 -9.102 -0.182 1.00 0.00 C ATOM 94 ND1 HIS A 6 3.033 -8.191 0.430 1.00 0.00 N ATOM 95 CD2 HIS A 6 1.479 -9.690 0.842 1.00 0.00 C ATOM 96 CE1 HIS A 6 2.800 -8.264 1.753 1.00 0.00 C ATOM 97 NE2 HIS A 6 1.870 -9.167 2.069 1.00 0.00 N ATOM 0 H HIS A 6 3.555 -7.387 -2.152 1.00 0.00 H new ATOM 0 HA HIS A 6 1.468 -8.431 -3.526 1.00 0.00 H new ATOM 0 HB2 HIS A 6 1.471 -10.163 -1.876 1.00 0.00 H new ATOM 0 HB3 HIS A 6 3.120 -9.587 -2.022 1.00 0.00 H new ATOM 0 HD1 HIS A 6 3.707 -7.582 -0.035 1.00 0.00 H new ATOM 0 HD2 HIS A 6 0.726 -10.453 0.711 1.00 0.00 H new ATOM 0 HE1 HIS A 6 3.312 -7.655 2.483 1.00 0.00 H new ATOM 105 N LYS A 7 -0.786 -7.790 -2.773 1.00 0.00 N ATOM 106 CA LYS A 7 -2.138 -7.335 -2.455 1.00 0.00 C ATOM 107 C LYS A 7 -2.838 -8.261 -1.447 1.00 0.00 C ATOM 108 O LYS A 7 -3.936 -8.756 -1.702 1.00 0.00 O ATOM 109 CB LYS A 7 -2.937 -7.182 -3.761 1.00 0.00 C ATOM 110 CG LYS A 7 -2.965 -8.423 -4.673 1.00 0.00 C ATOM 111 CD LYS A 7 -3.849 -8.199 -5.909 1.00 0.00 C ATOM 112 CE LYS A 7 -5.341 -8.122 -5.559 1.00 0.00 C ATOM 113 NZ LYS A 7 -6.173 -8.060 -6.772 1.00 0.00 N ATOM 0 H LYS A 7 -0.725 -8.271 -3.670 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.079 -6.363 -1.965 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.963 -6.915 -3.509 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.520 -6.348 -4.325 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.951 -8.665 -4.990 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.336 -9.280 -4.111 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.547 -7.276 -6.405 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.687 -9.010 -6.619 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -5.623 -8.992 -4.966 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.527 -7.243 -4.943 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -7.176 -8.009 -6.503 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.919 -7.216 -7.324 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -6.012 -8.911 -7.347 1.00 0.00 H new ATOM 127 N ALA A 8 -2.177 -8.516 -0.313 1.00 0.00 N ATOM 128 CA ALA A 8 -2.629 -9.332 0.814 1.00 0.00 C ATOM 129 C ALA A 8 -3.420 -10.585 0.404 1.00 0.00 C ATOM 130 O ALA A 8 -4.412 -10.937 1.037 1.00 0.00 O ATOM 131 CB ALA A 8 -3.436 -8.443 1.767 1.00 0.00 C ATOM 0 H ALA A 8 -1.247 -8.130 -0.149 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.744 -9.722 1.316 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -3.781 -9.036 2.614 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -2.806 -7.629 2.127 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -4.296 -8.030 1.239 1.00 0.00 H new ATOM 137 N SER A 9 -2.974 -11.270 -0.651 1.00 0.00 N ATOM 138 CA SER A 9 -3.582 -12.510 -1.133 1.00 0.00 C ATOM 139 C SER A 9 -2.585 -13.278 -2.006 1.00 0.00 C ATOM 140 O SER A 9 -2.964 -14.027 -2.902 1.00 0.00 O ATOM 141 CB SER A 9 -4.888 -12.193 -1.876 1.00 0.00 C ATOM 142 OG SER A 9 -4.690 -11.157 -2.818 1.00 0.00 O ATOM 0 H SER A 9 -2.168 -10.974 -1.202 1.00 0.00 H new ATOM 0 HA SER A 9 -3.834 -13.153 -0.290 1.00 0.00 H new ATOM 0 HB2 SER A 9 -5.250 -13.088 -2.383 1.00 0.00 H new ATOM 0 HB3 SER A 9 -5.656 -11.899 -1.161 1.00 0.00 H new ATOM 0 HG SER A 9 -4.536 -10.312 -2.347 1.00 0.00 H new ATOM 148 N LEU A 10 -1.299 -13.082 -1.718 1.00 0.00 N ATOM 149 CA LEU A 10 -0.144 -13.665 -2.383 1.00 0.00 C ATOM 150 C LEU A 10 0.951 -13.728 -1.314 1.00 0.00 C ATOM 151 O LEU A 10 0.786 -13.080 -0.277 1.00 0.00 O ATOM 152 CB LEU A 10 0.304 -12.763 -3.550 1.00 0.00 C ATOM 153 CG LEU A 10 -0.677 -12.650 -4.729 1.00 0.00 C ATOM 154 CD1 LEU A 10 -0.159 -11.591 -5.709 1.00 0.00 C ATOM 155 CD2 LEU A 10 -0.832 -13.983 -5.471 1.00 0.00 C ATOM 0 H LEU A 10 -1.021 -12.464 -0.955 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.364 -14.649 -2.797 1.00 0.00 H new ATOM 0 HB2 LEU A 10 0.489 -11.762 -3.160 1.00 0.00 H new ATOM 0 HB3 LEU A 10 1.255 -13.138 -3.929 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.652 -12.369 -4.331 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -0.849 -11.504 -6.549 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.084 -10.630 -5.200 1.00 0.00 H new ATOM 0 HD13 LEU A 10 0.824 -11.885 -6.076 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.533 -13.861 -6.296 1.00 0.00 H new ATOM 0 HD22 LEU A 10 0.136 -14.297 -5.861 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.209 -14.740 -4.784 1.00 0.00 H new ATOM 167 N PRO A 11 2.041 -14.492 -1.512 1.00 0.00 N ATOM 168 CA PRO A 11 3.136 -14.532 -0.556 1.00 0.00 C ATOM 169 C PRO A 11 3.671 -13.123 -0.290 1.00 0.00 C ATOM 170 O PRO A 11 3.538 -12.238 -1.136 1.00 0.00 O ATOM 171 CB PRO A 11 4.207 -15.431 -1.180 1.00 0.00 C ATOM 172 CG PRO A 11 3.400 -16.334 -2.114 1.00 0.00 C ATOM 173 CD PRO A 11 2.295 -15.403 -2.616 1.00 0.00 C ATOM 0 HA PRO A 11 2.815 -14.923 0.410 1.00 0.00 H new ATOM 0 HB2 PRO A 11 4.953 -14.852 -1.724 1.00 0.00 H new ATOM 0 HB3 PRO A 11 4.741 -16.007 -0.424 1.00 0.00 H new ATOM 0 HG2 PRO A 11 4.009 -16.716 -2.933 1.00 0.00 H new ATOM 0 HG3 PRO A 11 2.993 -17.198 -1.589 1.00 0.00 H new ATOM 0 HD2 PRO A 11 2.609 -14.863 -3.509 1.00 0.00 H new ATOM 0 HD3 PRO A 11 1.398 -15.962 -2.881 1.00 0.00 H new ATOM 181 N ARG A 12 4.286 -12.910 0.876 1.00 0.00 N ATOM 182 CA ARG A 12 4.786 -11.592 1.230 1.00 0.00 C ATOM 183 C ARG A 12 5.860 -11.154 0.227 1.00 0.00 C ATOM 184 O ARG A 12 6.884 -11.816 0.074 1.00 0.00 O ATOM 185 CB ARG A 12 5.254 -11.565 2.694 1.00 0.00 C ATOM 186 CG ARG A 12 6.503 -12.402 3.024 1.00 0.00 C ATOM 187 CD ARG A 12 7.771 -11.540 3.146 1.00 0.00 C ATOM 188 NE ARG A 12 7.649 -10.541 4.220 1.00 0.00 N ATOM 189 CZ ARG A 12 7.778 -10.780 5.533 1.00 0.00 C ATOM 190 NH1 ARG A 12 8.142 -11.989 5.973 1.00 0.00 N ATOM 191 NH2 ARG A 12 7.533 -9.797 6.405 1.00 0.00 N ATOM 0 H ARG A 12 4.446 -13.630 1.581 1.00 0.00 H new ATOM 0 HA ARG A 12 3.983 -10.858 1.164 1.00 0.00 H new ATOM 0 HB2 ARG A 12 5.452 -10.530 2.971 1.00 0.00 H new ATOM 0 HB3 ARG A 12 4.434 -11.912 3.322 1.00 0.00 H new ATOM 0 HG2 ARG A 12 6.341 -12.939 3.959 1.00 0.00 H new ATOM 0 HG3 ARG A 12 6.650 -13.152 2.247 1.00 0.00 H new ATOM 0 HD2 ARG A 12 8.630 -12.182 3.342 1.00 0.00 H new ATOM 0 HD3 ARG A 12 7.960 -11.035 2.199 1.00 0.00 H new ATOM 0 HE ARG A 12 7.448 -9.581 3.940 1.00 0.00 H new ATOM 0 HH11 ARG A 12 8.325 -12.740 5.308 1.00 0.00 H new ATOM 0 HH12 ARG A 12 8.237 -12.160 6.974 1.00 0.00 H new ATOM 0 HH21 ARG A 12 7.251 -8.876 6.069 1.00 0.00 H new ATOM 0 HH22 ARG A 12 7.628 -9.968 7.406 1.00 0.00 H new ATOM 205 N ALA A 13 5.601 -10.051 -0.479 1.00 0.00 N ATOM 206 CA ALA A 13 6.492 -9.477 -1.472 1.00 0.00 C ATOM 207 C ALA A 13 6.470 -7.959 -1.331 1.00 0.00 C ATOM 208 O ALA A 13 5.476 -7.384 -0.864 1.00 0.00 O ATOM 209 CB ALA A 13 6.065 -9.908 -2.878 1.00 0.00 C ATOM 0 H ALA A 13 4.737 -9.521 -0.367 1.00 0.00 H new ATOM 0 HA ALA A 13 7.509 -9.835 -1.313 1.00 0.00 H new ATOM 0 HB1 ALA A 13 6.741 -9.471 -3.613 1.00 0.00 H new ATOM 0 HB2 ALA A 13 6.101 -10.995 -2.952 1.00 0.00 H new ATOM 0 HB3 ALA A 13 5.048 -9.565 -3.071 1.00 0.00 H new ATOM 215 N THR A 14 7.583 -7.337 -1.730 1.00 0.00 N ATOM 216 CA THR A 14 7.831 -5.907 -1.676 1.00 0.00 C ATOM 217 C THR A 14 8.057 -5.344 -3.082 1.00 0.00 C ATOM 218 O THR A 14 7.992 -6.078 -4.070 1.00 0.00 O ATOM 219 CB THR A 14 9.046 -5.655 -0.761 1.00 0.00 C ATOM 220 OG1 THR A 14 10.096 -6.536 -1.108 1.00 0.00 O ATOM 221 CG2 THR A 14 8.712 -5.878 0.717 1.00 0.00 C ATOM 0 H THR A 14 8.373 -7.852 -2.119 1.00 0.00 H new ATOM 0 HA THR A 14 6.963 -5.392 -1.265 1.00 0.00 H new ATOM 0 HB THR A 14 9.340 -4.615 -0.902 1.00 0.00 H new ATOM 0 HG1 THR A 14 10.867 -6.372 -0.526 1.00 0.00 H new ATOM 0 HG21 THR A 14 9.598 -5.689 1.323 1.00 0.00 H new ATOM 0 HG22 THR A 14 7.915 -5.197 1.017 1.00 0.00 H new ATOM 0 HG23 THR A 14 8.384 -6.907 0.865 1.00 0.00 H new ATOM 229 N LYS A 15 8.244 -4.026 -3.157 1.00 0.00 N ATOM 230 CA LYS A 15 8.557 -3.244 -4.341 1.00 0.00 C ATOM 231 C LYS A 15 9.456 -2.085 -3.901 1.00 0.00 C ATOM 232 O LYS A 15 9.335 -1.591 -2.776 1.00 0.00 O ATOM 233 CB LYS A 15 7.279 -2.729 -5.029 1.00 0.00 C ATOM 234 CG LYS A 15 6.346 -1.945 -4.088 1.00 0.00 C ATOM 235 CD LYS A 15 4.947 -1.738 -4.686 1.00 0.00 C ATOM 236 CE LYS A 15 4.929 -0.713 -5.824 1.00 0.00 C ATOM 237 NZ LYS A 15 3.567 -0.562 -6.370 1.00 0.00 N ATOM 0 H LYS A 15 8.174 -3.438 -2.326 1.00 0.00 H new ATOM 0 HA LYS A 15 9.071 -3.864 -5.076 1.00 0.00 H new ATOM 0 HB2 LYS A 15 7.559 -2.089 -5.865 1.00 0.00 H new ATOM 0 HB3 LYS A 15 6.734 -3.576 -5.445 1.00 0.00 H new ATOM 0 HG2 LYS A 15 6.258 -2.479 -3.142 1.00 0.00 H new ATOM 0 HG3 LYS A 15 6.790 -0.975 -3.867 1.00 0.00 H new ATOM 0 HD2 LYS A 15 4.572 -2.692 -5.057 1.00 0.00 H new ATOM 0 HD3 LYS A 15 4.266 -1.412 -3.900 1.00 0.00 H new ATOM 0 HE2 LYS A 15 5.288 0.249 -5.459 1.00 0.00 H new ATOM 0 HE3 LYS A 15 5.610 -1.028 -6.615 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 3.501 0.334 -6.894 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 3.360 -1.355 -7.011 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 2.879 -0.558 -5.590 1.00 0.00 H new ATOM 251 N THR A 16 10.381 -1.681 -4.770 1.00 0.00 N ATOM 252 CA THR A 16 11.285 -0.572 -4.546 1.00 0.00 C ATOM 253 C THR A 16 10.541 0.729 -4.855 1.00 0.00 C ATOM 254 O THR A 16 9.712 0.774 -5.763 1.00 0.00 O ATOM 255 CB THR A 16 12.504 -0.772 -5.458 1.00 0.00 C ATOM 256 OG1 THR A 16 12.082 -1.338 -6.687 1.00 0.00 O ATOM 257 CG2 THR A 16 13.502 -1.734 -4.807 1.00 0.00 C ATOM 0 H THR A 16 10.520 -2.134 -5.673 1.00 0.00 H new ATOM 0 HA THR A 16 11.629 -0.522 -3.513 1.00 0.00 H new ATOM 0 HB THR A 16 12.978 0.196 -5.622 1.00 0.00 H new ATOM 0 HG1 THR A 16 12.858 -1.465 -7.272 1.00 0.00 H new ATOM 0 HG21 THR A 16 14.361 -1.867 -5.464 1.00 0.00 H new ATOM 0 HG22 THR A 16 13.834 -1.323 -3.854 1.00 0.00 H new ATOM 0 HG23 THR A 16 13.022 -2.698 -4.639 1.00 0.00 H new ATOM 265 N CYS A 17 10.832 1.789 -4.097 1.00 0.00 N ATOM 266 CA CYS A 17 10.187 3.085 -4.232 1.00 0.00 C ATOM 267 C CYS A 17 11.205 4.198 -4.025 1.00 0.00 C ATOM 268 O CYS A 17 12.167 4.042 -3.270 1.00 0.00 O ATOM 269 CB CYS A 17 9.075 3.217 -3.190 1.00 0.00 C ATOM 270 SG CYS A 17 7.583 2.268 -3.555 1.00 0.00 S ATOM 0 H CYS A 17 11.537 1.764 -3.360 1.00 0.00 H new ATOM 0 HA CYS A 17 9.763 3.166 -5.233 1.00 0.00 H new ATOM 0 HB2 CYS A 17 9.463 2.900 -2.222 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.806 4.269 -3.097 1.00 0.00 H new ATOM 275 N VAL A 18 10.974 5.330 -4.691 1.00 0.00 N ATOM 276 CA VAL A 18 11.824 6.502 -4.621 1.00 0.00 C ATOM 277 C VAL A 18 11.427 7.374 -3.426 1.00 0.00 C ATOM 278 O VAL A 18 12.283 7.752 -2.630 1.00 0.00 O ATOM 279 CB VAL A 18 11.762 7.262 -5.960 1.00 0.00 C ATOM 280 CG1 VAL A 18 12.422 6.426 -7.065 1.00 0.00 C ATOM 281 CG2 VAL A 18 10.362 7.693 -6.431 1.00 0.00 C ATOM 0 H VAL A 18 10.170 5.452 -5.306 1.00 0.00 H new ATOM 0 HA VAL A 18 12.860 6.205 -4.461 1.00 0.00 H new ATOM 0 HB VAL A 18 12.300 8.190 -5.768 1.00 0.00 H new ATOM 0 HG11 VAL A 18 12.375 6.969 -8.009 1.00 0.00 H new ATOM 0 HG12 VAL A 18 13.464 6.238 -6.806 1.00 0.00 H new ATOM 0 HG13 VAL A 18 11.896 5.476 -7.166 1.00 0.00 H new ATOM 0 HG21 VAL A 18 10.444 8.218 -7.383 1.00 0.00 H new ATOM 0 HG22 VAL A 18 9.733 6.812 -6.556 1.00 0.00 H new ATOM 0 HG23 VAL A 18 9.916 8.355 -5.689 1.00 0.00 H new ATOM 291 N GLU A 19 10.132 7.681 -3.290 1.00 0.00 N ATOM 292 CA GLU A 19 9.641 8.530 -2.213 1.00 0.00 C ATOM 293 C GLU A 19 9.897 7.921 -0.842 1.00 0.00 C ATOM 294 O GLU A 19 10.021 6.710 -0.689 1.00 0.00 O ATOM 295 CB GLU A 19 8.131 8.795 -2.360 1.00 0.00 C ATOM 296 CG GLU A 19 7.882 10.122 -3.088 1.00 0.00 C ATOM 297 CD GLU A 19 8.270 11.342 -2.246 1.00 0.00 C ATOM 298 OE1 GLU A 19 8.697 11.140 -1.085 1.00 0.00 O ATOM 299 OE2 GLU A 19 8.129 12.460 -2.784 1.00 0.00 O ATOM 0 H GLU A 19 9.404 7.348 -3.922 1.00 0.00 H new ATOM 0 HA GLU A 19 10.191 9.468 -2.289 1.00 0.00 H new ATOM 0 HB2 GLU A 19 7.665 7.979 -2.912 1.00 0.00 H new ATOM 0 HB3 GLU A 19 7.664 8.821 -1.376 1.00 0.00 H new ATOM 0 HG2 GLU A 19 8.450 10.133 -4.019 1.00 0.00 H new ATOM 0 HG3 GLU A 19 6.828 10.192 -3.357 1.00 0.00 H new ATOM 306 N ASN A 20 9.911 8.799 0.160 1.00 0.00 N ATOM 307 CA ASN A 20 10.084 8.429 1.555 1.00 0.00 C ATOM 308 C ASN A 20 8.857 7.682 2.077 1.00 0.00 C ATOM 309 O ASN A 20 8.965 6.896 3.019 1.00 0.00 O ATOM 310 CB ASN A 20 10.311 9.704 2.378 1.00 0.00 C ATOM 311 CG ASN A 20 10.273 9.425 3.879 1.00 0.00 C ATOM 312 OD1 ASN A 20 11.090 8.672 4.397 1.00 0.00 O ATOM 313 ND2 ASN A 20 9.324 10.019 4.596 1.00 0.00 N ATOM 0 H ASN A 20 9.800 9.803 0.018 1.00 0.00 H new ATOM 0 HA ASN A 20 10.944 7.766 1.646 1.00 0.00 H new ATOM 0 HB2 ASN A 20 11.274 10.140 2.114 1.00 0.00 H new ATOM 0 HB3 ASN A 20 9.548 10.440 2.126 1.00 0.00 H new ATOM 0 HD21 ASN A 20 9.264 9.852 5.601 1.00 0.00 H new ATOM 0 HD22 ASN A 20 8.656 10.641 4.142 1.00 0.00 H new ATOM 320 N THR A 21 7.691 7.943 1.483 1.00 0.00 N ATOM 321 CA THR A 21 6.430 7.395 1.931 1.00 0.00 C ATOM 322 C THR A 21 5.955 6.247 1.048 1.00 0.00 C ATOM 323 O THR A 21 6.212 6.217 -0.158 1.00 0.00 O ATOM 324 CB THR A 21 5.401 8.535 1.941 1.00 0.00 C ATOM 325 OG1 THR A 21 5.587 9.347 0.796 1.00 0.00 O ATOM 326 CG2 THR A 21 5.577 9.410 3.184 1.00 0.00 C ATOM 0 H THR A 21 7.606 8.550 0.668 1.00 0.00 H new ATOM 0 HA THR A 21 6.554 6.978 2.930 1.00 0.00 H new ATOM 0 HB THR A 21 4.403 8.096 1.944 1.00 0.00 H new ATOM 0 HG1 THR A 21 4.930 10.074 0.800 1.00 0.00 H new ATOM 0 HG21 THR A 21 4.839 10.212 3.172 1.00 0.00 H new ATOM 0 HG22 THR A 21 5.439 8.803 4.079 1.00 0.00 H new ATOM 0 HG23 THR A 21 6.579 9.839 3.188 1.00 0.00 H new ATOM 334 N CYS A 22 5.238 5.313 1.676 1.00 0.00 N ATOM 335 CA CYS A 22 4.561 4.205 1.031 1.00 0.00 C ATOM 336 C CYS A 22 3.081 4.388 1.321 1.00 0.00 C ATOM 337 O CYS A 22 2.701 5.184 2.185 1.00 0.00 O ATOM 338 CB CYS A 22 4.955 2.831 1.596 1.00 0.00 C ATOM 339 SG CYS A 22 6.707 2.425 1.707 1.00 0.00 S ATOM 0 H CYS A 22 5.113 5.315 2.688 1.00 0.00 H new ATOM 0 HA CYS A 22 4.825 4.215 -0.026 1.00 0.00 H new ATOM 0 HB2 CYS A 22 4.530 2.748 2.596 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.475 2.069 0.982 1.00 0.00 H new ATOM 344 N TYR A 23 2.252 3.619 0.625 1.00 0.00 N ATOM 345 CA TYR A 23 0.832 3.558 0.877 1.00 0.00 C ATOM 346 C TYR A 23 0.374 2.128 0.774 1.00 0.00 C ATOM 347 O TYR A 23 1.045 1.265 0.190 1.00 0.00 O ATOM 348 CB TYR A 23 0.024 4.372 -0.131 1.00 0.00 C ATOM 349 CG TYR A 23 0.026 3.864 -1.568 1.00 0.00 C ATOM 350 CD1 TYR A 23 -0.947 2.935 -1.991 1.00 0.00 C ATOM 351 CD2 TYR A 23 0.906 4.414 -2.516 1.00 0.00 C ATOM 352 CE1 TYR A 23 -1.086 2.615 -3.352 1.00 0.00 C ATOM 353 CE2 TYR A 23 0.734 4.132 -3.883 1.00 0.00 C ATOM 354 CZ TYR A 23 -0.268 3.244 -4.304 1.00 0.00 C ATOM 355 OH TYR A 23 -0.415 2.979 -5.632 1.00 0.00 O ATOM 0 H TYR A 23 2.559 3.016 -0.138 1.00 0.00 H new ATOM 0 HA TYR A 23 0.666 3.971 1.872 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -1.009 4.416 0.215 1.00 0.00 H new ATOM 0 HB3 TYR A 23 0.405 5.393 -0.129 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -1.591 2.465 -1.262 1.00 0.00 H new ATOM 0 HD2 TYR A 23 1.715 5.054 -2.194 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -1.820 1.887 -3.665 1.00 0.00 H new ATOM 0 HE2 TYR A 23 1.377 4.601 -4.613 1.00 0.00 H new ATOM 0 HH TYR A 23 -1.211 2.424 -5.769 1.00 0.00 H new ATOM 365 N LYS A 24 -0.823 1.949 1.313 1.00 0.00 N ATOM 366 CA LYS A 24 -1.589 0.736 1.177 1.00 0.00 C ATOM 367 C LYS A 24 -3.031 1.152 0.901 1.00 0.00 C ATOM 368 O LYS A 24 -3.606 1.977 1.614 1.00 0.00 O ATOM 369 CB LYS A 24 -1.396 -0.201 2.374 1.00 0.00 C ATOM 370 CG LYS A 24 -1.538 0.479 3.736 1.00 0.00 C ATOM 371 CD LYS A 24 -1.379 -0.566 4.846 1.00 0.00 C ATOM 372 CE LYS A 24 -1.184 0.087 6.217 1.00 0.00 C ATOM 373 NZ LYS A 24 -1.147 -0.932 7.280 1.00 0.00 N ATOM 0 H LYS A 24 -1.292 2.664 1.868 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.243 0.130 0.340 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -2.123 -1.010 2.308 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -0.407 -0.655 2.309 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -0.785 1.259 3.845 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -2.512 0.963 3.814 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -2.260 -1.207 4.871 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -0.525 -1.206 4.623 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -0.257 0.660 6.224 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -1.995 0.790 6.409 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -0.572 -0.585 8.074 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -2.114 -1.124 7.611 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -0.728 -1.808 6.907 1.00 0.00 H new ATOM 387 N MET A 25 -3.560 0.640 -0.208 1.00 0.00 N ATOM 388 CA MET A 25 -4.875 0.930 -0.739 1.00 0.00 C ATOM 389 C MET A 25 -5.827 -0.222 -0.436 1.00 0.00 C ATOM 390 O MET A 25 -5.629 -1.339 -0.929 1.00 0.00 O ATOM 391 CB MET A 25 -4.750 1.170 -2.238 1.00 0.00 C ATOM 392 CG MET A 25 -6.075 1.545 -2.912 1.00 0.00 C ATOM 393 SD MET A 25 -6.033 1.611 -4.724 1.00 0.00 S ATOM 394 CE MET A 25 -5.051 3.103 -4.994 1.00 0.00 C ATOM 0 H MET A 25 -3.048 -0.025 -0.787 1.00 0.00 H new ATOM 0 HA MET A 25 -5.285 1.824 -0.270 1.00 0.00 H new ATOM 0 HB2 MET A 25 -4.026 1.966 -2.411 1.00 0.00 H new ATOM 0 HB3 MET A 25 -4.354 0.271 -2.710 1.00 0.00 H new ATOM 0 HG2 MET A 25 -6.834 0.824 -2.609 1.00 0.00 H new ATOM 0 HG3 MET A 25 -6.392 2.518 -2.537 1.00 0.00 H new ATOM 0 HE1 MET A 25 -4.938 3.276 -6.064 1.00 0.00 H new ATOM 0 HE2 MET A 25 -5.554 3.957 -4.540 1.00 0.00 H new ATOM 0 HE3 MET A 25 -4.067 2.978 -4.541 1.00 0.00 H new ATOM 404 N PHE A 26 -6.870 0.065 0.345 1.00 0.00 N ATOM 405 CA PHE A 26 -7.935 -0.863 0.705 1.00 0.00 C ATOM 406 C PHE A 26 -9.227 -0.404 0.028 1.00 0.00 C ATOM 407 O PHE A 26 -9.258 0.667 -0.583 1.00 0.00 O ATOM 408 CB PHE A 26 -8.081 -0.924 2.231 1.00 0.00 C ATOM 409 CG PHE A 26 -8.295 0.419 2.901 1.00 0.00 C ATOM 410 CD1 PHE A 26 -7.189 1.188 3.308 1.00 0.00 C ATOM 411 CD2 PHE A 26 -9.596 0.900 3.132 1.00 0.00 C ATOM 412 CE1 PHE A 26 -7.390 2.418 3.954 1.00 0.00 C ATOM 413 CE2 PHE A 26 -9.793 2.089 3.852 1.00 0.00 C ATOM 414 CZ PHE A 26 -8.688 2.850 4.268 1.00 0.00 C ATOM 0 H PHE A 26 -6.998 0.988 0.759 1.00 0.00 H new ATOM 0 HA PHE A 26 -7.700 -1.871 0.362 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -8.920 -1.575 2.476 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -7.187 -1.385 2.650 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -6.186 0.832 3.123 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -10.447 0.353 2.754 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -6.542 3.035 4.211 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -10.794 2.419 4.086 1.00 0.00 H new ATOM 0 HZ PHE A 26 -8.836 3.762 4.826 1.00 0.00 H new ATOM 424 N ILE A 27 -10.288 -1.213 0.111 1.00 0.00 N ATOM 425 CA ILE A 27 -11.575 -0.896 -0.501 1.00 0.00 C ATOM 426 C ILE A 27 -12.477 -0.345 0.599 1.00 0.00 C ATOM 427 O ILE A 27 -12.391 -0.778 1.745 1.00 0.00 O ATOM 428 CB ILE A 27 -12.177 -2.136 -1.188 1.00 0.00 C ATOM 429 CG1 ILE A 27 -11.160 -2.714 -2.188 1.00 0.00 C ATOM 430 CG2 ILE A 27 -13.464 -1.761 -1.941 1.00 0.00 C ATOM 431 CD1 ILE A 27 -11.565 -4.065 -2.783 1.00 0.00 C ATOM 0 H ILE A 27 -10.275 -2.105 0.605 1.00 0.00 H new ATOM 0 HA ILE A 27 -11.461 -0.148 -1.286 1.00 0.00 H new ATOM 0 HB ILE A 27 -12.413 -2.877 -0.425 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -11.019 -2.000 -2.999 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -10.198 -2.823 -1.688 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -13.877 -2.649 -2.421 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -14.192 -1.357 -1.238 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -13.237 -1.011 -2.699 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -10.795 -4.402 -3.477 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -11.677 -4.796 -1.982 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -12.511 -3.960 -3.314 1.00 0.00 H new ATOM 443 N ARG A 28 -13.345 0.609 0.262 1.00 0.00 N ATOM 444 CA ARG A 28 -14.233 1.244 1.225 1.00 0.00 C ATOM 445 C ARG A 28 -15.029 0.225 2.040 1.00 0.00 C ATOM 446 O ARG A 28 -15.219 0.409 3.241 1.00 0.00 O ATOM 447 CB ARG A 28 -15.163 2.213 0.492 1.00 0.00 C ATOM 448 CG ARG A 28 -14.435 3.522 0.168 1.00 0.00 C ATOM 449 CD ARG A 28 -15.286 4.452 -0.702 1.00 0.00 C ATOM 450 NE ARG A 28 -16.532 4.851 -0.029 1.00 0.00 N ATOM 451 CZ ARG A 28 -17.751 4.324 -0.226 1.00 0.00 C ATOM 452 NH1 ARG A 28 -17.939 3.316 -1.085 1.00 0.00 N ATOM 453 NH2 ARG A 28 -18.792 4.823 0.445 1.00 0.00 N ATOM 0 H ARG A 28 -13.449 0.961 -0.690 1.00 0.00 H new ATOM 0 HA ARG A 28 -13.623 1.796 1.940 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -15.522 1.754 -0.429 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -16.038 2.421 1.108 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -14.175 4.031 1.096 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -13.500 3.299 -0.346 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -14.709 5.342 -0.953 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -15.525 3.952 -1.640 1.00 0.00 H new ATOM 0 HE ARG A 28 -16.463 5.604 0.656 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -17.148 2.934 -1.604 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -18.873 2.929 -1.221 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -18.656 5.595 1.098 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -19.724 4.432 0.305 1.00 0.00 H new ATOM 467 N THR A 29 -15.506 -0.829 1.383 1.00 0.00 N ATOM 468 CA THR A 29 -16.225 -1.921 2.008 1.00 0.00 C ATOM 469 C THR A 29 -15.219 -2.845 2.697 1.00 0.00 C ATOM 470 O THR A 29 -15.258 -3.065 3.906 1.00 0.00 O ATOM 471 CB THR A 29 -16.990 -2.675 0.911 1.00 0.00 C ATOM 472 OG1 THR A 29 -16.120 -2.893 -0.188 1.00 0.00 O ATOM 473 CG2 THR A 29 -18.193 -1.866 0.422 1.00 0.00 C ATOM 0 H THR A 29 -15.397 -0.944 0.375 1.00 0.00 H new ATOM 0 HA THR A 29 -16.929 -1.554 2.755 1.00 0.00 H new ATOM 0 HB THR A 29 -17.345 -3.619 1.325 1.00 0.00 H new ATOM 0 HG1 THR A 29 -16.604 -3.362 -0.900 1.00 0.00 H new ATOM 0 HG21 THR A 29 -18.716 -2.425 -0.354 1.00 0.00 H new ATOM 0 HG22 THR A 29 -18.871 -1.682 1.256 1.00 0.00 H new ATOM 0 HG23 THR A 29 -17.851 -0.914 0.016 1.00 0.00 H new ATOM 481 N HIS A 30 -14.303 -3.395 1.901 1.00 0.00 N ATOM 482 CA HIS A 30 -13.295 -4.344 2.355 1.00 0.00 C ATOM 483 C HIS A 30 -12.108 -3.555 2.904 1.00 0.00 C ATOM 484 O HIS A 30 -11.032 -3.501 2.307 1.00 0.00 O ATOM 485 CB HIS A 30 -12.944 -5.314 1.215 1.00 0.00 C ATOM 486 CG HIS A 30 -14.178 -5.737 0.457 1.00 0.00 C ATOM 487 ND1 HIS A 30 -15.236 -6.393 1.069 1.00 0.00 N ATOM 488 CD2 HIS A 30 -14.625 -5.433 -0.807 1.00 0.00 C ATOM 489 CE1 HIS A 30 -16.260 -6.396 0.200 1.00 0.00 C ATOM 490 NE2 HIS A 30 -15.965 -5.782 -0.948 1.00 0.00 N ATOM 0 H HIS A 30 -14.242 -3.188 0.904 1.00 0.00 H new ATOM 0 HA HIS A 30 -13.662 -4.972 3.167 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -12.241 -4.837 0.532 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -12.446 -6.193 1.623 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -14.021 -4.986 -1.582 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -17.219 -6.847 0.408 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -16.579 -5.609 -1.744 1.00 0.00 H new ATOM 498 N ARG A 31 -12.343 -2.929 4.059 1.00 0.00 N ATOM 499 CA ARG A 31 -11.367 -2.101 4.742 1.00 0.00 C ATOM 500 C ARG A 31 -10.199 -2.959 5.213 1.00 0.00 C ATOM 501 O ARG A 31 -9.038 -2.659 4.947 1.00 0.00 O ATOM 502 CB ARG A 31 -12.046 -1.360 5.902 1.00 0.00 C ATOM 503 CG ARG A 31 -13.279 -0.591 5.410 1.00 0.00 C ATOM 504 CD ARG A 31 -13.829 0.390 6.451 1.00 0.00 C ATOM 505 NE ARG A 31 -13.019 1.611 6.542 1.00 0.00 N ATOM 506 CZ ARG A 31 -13.027 2.595 5.630 1.00 0.00 C ATOM 507 NH1 ARG A 31 -13.753 2.502 4.512 1.00 0.00 N ATOM 508 NH2 ARG A 31 -12.287 3.689 5.819 1.00 0.00 N ATOM 0 H ARG A 31 -13.236 -2.989 4.549 1.00 0.00 H new ATOM 0 HA ARG A 31 -10.966 -1.352 4.059 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -12.340 -2.073 6.672 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -11.340 -0.668 6.361 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -13.021 -0.043 4.504 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -14.060 -1.302 5.141 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -14.855 0.654 6.193 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -13.861 -0.097 7.426 1.00 0.00 H new ATOM 0 HE ARG A 31 -12.409 1.718 7.353 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -14.317 1.670 4.338 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -13.743 3.263 3.833 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -11.714 3.778 6.658 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -12.294 4.436 5.124 1.00 0.00 H new ATOM 522 N GLU A 32 -10.516 -4.070 5.878 1.00 0.00 N ATOM 523 CA GLU A 32 -9.552 -5.021 6.404 1.00 0.00 C ATOM 524 C GLU A 32 -8.976 -5.913 5.291 1.00 0.00 C ATOM 525 O GLU A 32 -8.873 -7.126 5.451 1.00 0.00 O ATOM 526 CB GLU A 32 -10.238 -5.829 7.519 1.00 0.00 C ATOM 527 CG GLU A 32 -11.525 -6.560 7.095 1.00 0.00 C ATOM 528 CD GLU A 32 -12.077 -7.394 8.247 1.00 0.00 C ATOM 529 OE1 GLU A 32 -12.730 -6.784 9.121 1.00 0.00 O ATOM 530 OE2 GLU A 32 -11.831 -8.619 8.236 1.00 0.00 O ATOM 0 H GLU A 32 -11.482 -4.336 6.068 1.00 0.00 H new ATOM 0 HA GLU A 32 -8.695 -4.496 6.825 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -9.530 -6.564 7.903 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -10.475 -5.155 8.342 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -12.272 -5.834 6.774 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -11.318 -7.204 6.240 1.00 0.00 H new ATOM 537 N TYR A 33 -8.589 -5.316 4.161 1.00 0.00 N ATOM 538 CA TYR A 33 -8.018 -6.006 3.021 1.00 0.00 C ATOM 539 C TYR A 33 -7.254 -4.987 2.181 1.00 0.00 C ATOM 540 O TYR A 33 -7.779 -3.916 1.886 1.00 0.00 O ATOM 541 CB TYR A 33 -9.132 -6.664 2.199 1.00 0.00 C ATOM 542 CG TYR A 33 -8.627 -7.233 0.888 1.00 0.00 C ATOM 543 CD1 TYR A 33 -7.618 -8.214 0.905 1.00 0.00 C ATOM 544 CD2 TYR A 33 -8.978 -6.613 -0.326 1.00 0.00 C ATOM 545 CE1 TYR A 33 -6.908 -8.513 -0.268 1.00 0.00 C ATOM 546 CE2 TYR A 33 -8.297 -6.948 -1.508 1.00 0.00 C ATOM 547 CZ TYR A 33 -7.226 -7.856 -1.468 1.00 0.00 C ATOM 548 OH TYR A 33 -6.463 -8.047 -2.577 1.00 0.00 O ATOM 0 H TYR A 33 -8.670 -4.309 4.018 1.00 0.00 H new ATOM 0 HA TYR A 33 -7.337 -6.791 3.351 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -9.589 -7.461 2.785 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -9.912 -5.930 1.996 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -7.390 -8.737 1.822 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -9.771 -5.880 -0.349 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -6.117 -9.248 -0.248 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -8.597 -6.508 -2.447 1.00 0.00 H new ATOM 0 HH TYR A 33 -5.543 -8.253 -2.310 1.00 0.00 H new ATOM 558 N ILE A 34 -6.015 -5.311 1.803 1.00 0.00 N ATOM 559 CA ILE A 34 -5.169 -4.435 1.008 1.00 0.00 C ATOM 560 C ILE A 34 -5.280 -4.871 -0.454 1.00 0.00 C ATOM 561 O ILE A 34 -4.820 -5.950 -0.819 1.00 0.00 O ATOM 562 CB ILE A 34 -3.724 -4.490 1.529 1.00 0.00 C ATOM 563 CG1 ILE A 34 -3.634 -4.262 3.052 1.00 0.00 C ATOM 564 CG2 ILE A 34 -2.887 -3.445 0.789 1.00 0.00 C ATOM 565 CD1 ILE A 34 -4.363 -3.013 3.563 1.00 0.00 C ATOM 0 H ILE A 34 -5.572 -6.198 2.045 1.00 0.00 H new ATOM 0 HA ILE A 34 -5.491 -3.397 1.087 1.00 0.00 H new ATOM 0 HB ILE A 34 -3.337 -5.491 1.339 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.042 -5.136 3.560 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -2.583 -4.192 3.333 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -1.860 -3.477 1.153 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -2.900 -3.659 -0.280 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.304 -2.453 0.966 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -4.243 -2.938 4.644 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -3.942 -2.126 3.089 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -5.423 -3.086 3.320 1.00 0.00 H new ATOM 577 N SER A 35 -5.907 -4.032 -1.278 1.00 0.00 N ATOM 578 CA SER A 35 -6.143 -4.280 -2.694 1.00 0.00 C ATOM 579 C SER A 35 -4.909 -3.969 -3.524 1.00 0.00 C ATOM 580 O SER A 35 -4.593 -4.679 -4.475 1.00 0.00 O ATOM 581 CB SER A 35 -7.320 -3.417 -3.146 1.00 0.00 C ATOM 582 OG SER A 35 -7.025 -2.035 -3.184 1.00 0.00 O ATOM 0 H SER A 35 -6.275 -3.134 -0.965 1.00 0.00 H new ATOM 0 HA SER A 35 -6.372 -5.336 -2.840 1.00 0.00 H new ATOM 0 HB2 SER A 35 -7.637 -3.740 -4.138 1.00 0.00 H new ATOM 0 HB3 SER A 35 -8.161 -3.582 -2.473 1.00 0.00 H new ATOM 0 HG SER A 35 -6.527 -1.784 -2.378 1.00 0.00 H new ATOM 588 N GLU A 36 -4.244 -2.871 -3.174 1.00 0.00 N ATOM 589 CA GLU A 36 -3.040 -2.414 -3.861 1.00 0.00 C ATOM 590 C GLU A 36 -2.099 -1.776 -2.841 1.00 0.00 C ATOM 591 O GLU A 36 -2.523 -1.427 -1.743 1.00 0.00 O ATOM 592 CB GLU A 36 -3.463 -1.442 -4.982 1.00 0.00 C ATOM 593 CG GLU A 36 -2.320 -0.819 -5.798 1.00 0.00 C ATOM 594 CD GLU A 36 -2.842 0.274 -6.725 1.00 0.00 C ATOM 595 OE1 GLU A 36 -3.536 -0.083 -7.700 1.00 0.00 O ATOM 596 OE2 GLU A 36 -2.534 1.452 -6.432 1.00 0.00 O ATOM 0 H GLU A 36 -4.528 -2.270 -2.401 1.00 0.00 H new ATOM 0 HA GLU A 36 -2.498 -3.239 -4.323 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -4.124 -1.973 -5.666 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -4.046 -0.636 -4.536 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -1.572 -0.402 -5.123 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -1.824 -1.592 -6.385 1.00 0.00 H new ATOM 603 N ARG A 37 -0.815 -1.646 -3.178 1.00 0.00 N ATOM 604 CA ARG A 37 0.177 -0.969 -2.361 1.00 0.00 C ATOM 605 C ARG A 37 1.114 -0.199 -3.266 1.00 0.00 C ATOM 606 O ARG A 37 1.230 -0.516 -4.451 1.00 0.00 O ATOM 607 CB ARG A 37 1.004 -1.953 -1.530 1.00 0.00 C ATOM 608 CG ARG A 37 0.198 -2.443 -0.343 1.00 0.00 C ATOM 609 CD ARG A 37 1.048 -3.150 0.713 1.00 0.00 C ATOM 610 NE ARG A 37 0.771 -4.593 0.773 1.00 0.00 N ATOM 611 CZ ARG A 37 0.662 -5.298 1.910 1.00 0.00 C ATOM 612 NH1 ARG A 37 0.971 -4.766 3.092 1.00 0.00 N ATOM 613 NH2 ARG A 37 0.242 -6.558 1.856 1.00 0.00 N ATOM 0 H ARG A 37 -0.433 -2.019 -4.047 1.00 0.00 H new ATOM 0 HA ARG A 37 -0.351 -0.304 -1.677 1.00 0.00 H new ATOM 0 HB2 ARG A 37 1.305 -2.799 -2.148 1.00 0.00 H new ATOM 0 HB3 ARG A 37 1.918 -1.470 -1.184 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -0.310 -1.596 0.117 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -0.575 -3.126 -0.694 1.00 0.00 H new ATOM 0 HD2 ARG A 37 2.104 -2.993 0.492 1.00 0.00 H new ATOM 0 HD3 ARG A 37 0.857 -2.704 1.689 1.00 0.00 H new ATOM 0 HE ARG A 37 0.654 -5.092 -0.109 1.00 0.00 H new ATOM 0 HH11 ARG A 37 1.299 -3.802 3.147 1.00 0.00 H new ATOM 0 HH12 ARG A 37 0.879 -5.323 3.942 1.00 0.00 H new ATOM 0 HH21 ARG A 37 0.007 -6.979 0.957 1.00 0.00 H new ATOM 0 HH22 ARG A 37 0.155 -7.104 2.713 1.00 0.00 H new ATOM 627 N GLY A 38 1.790 0.804 -2.706 1.00 0.00 N ATOM 628 CA GLY A 38 2.729 1.537 -3.549 1.00 0.00 C ATOM 629 C GLY A 38 3.526 2.649 -2.882 1.00 0.00 C ATOM 630 O GLY A 38 3.572 2.749 -1.659 1.00 0.00 O ATOM 0 H GLY A 38 1.715 1.112 -1.737 1.00 0.00 H new ATOM 0 HA2 GLY A 38 3.433 0.822 -3.974 1.00 0.00 H new ATOM 0 HA3 GLY A 38 2.173 1.969 -4.381 1.00 0.00 H new ATOM 634 N CYS A 39 4.157 3.464 -3.735 1.00 0.00 N ATOM 635 CA CYS A 39 5.062 4.558 -3.420 1.00 0.00 C ATOM 636 C CYS A 39 4.342 5.904 -3.335 1.00 0.00 C ATOM 637 O CYS A 39 3.349 6.101 -4.029 1.00 0.00 O ATOM 638 CB CYS A 39 6.070 4.698 -4.573 1.00 0.00 C ATOM 639 SG CYS A 39 6.850 3.209 -5.243 1.00 0.00 S ATOM 0 H CYS A 39 4.033 3.361 -4.742 1.00 0.00 H new ATOM 0 HA CYS A 39 5.523 4.327 -2.460 1.00 0.00 H new ATOM 0 HB2 CYS A 39 5.561 5.201 -5.395 1.00 0.00 H new ATOM 0 HB3 CYS A 39 6.865 5.363 -4.236 1.00 0.00 H new ATOM 644 N GLY A 40 4.883 6.837 -2.541 1.00 0.00 N ATOM 645 CA GLY A 40 4.438 8.224 -2.417 1.00 0.00 C ATOM 646 C GLY A 40 2.944 8.436 -2.584 1.00 0.00 C ATOM 647 O GLY A 40 2.435 9.010 -3.543 1.00 0.00 O ATOM 0 H GLY A 40 5.681 6.631 -1.940 1.00 0.00 H new ATOM 0 HA2 GLY A 40 4.736 8.599 -1.438 1.00 0.00 H new ATOM 0 HA3 GLY A 40 4.960 8.825 -3.161 1.00 0.00 H new ATOM 651 N CYS A 41 2.306 7.947 -1.547 1.00 0.00 N ATOM 652 CA CYS A 41 0.883 7.874 -1.253 1.00 0.00 C ATOM 653 C CYS A 41 0.008 8.911 -1.970 1.00 0.00 C ATOM 654 O CYS A 41 -0.133 10.032 -1.481 1.00 0.00 O ATOM 655 CB CYS A 41 0.726 8.015 0.254 1.00 0.00 C ATOM 656 SG CYS A 41 -0.954 7.706 0.828 1.00 0.00 S ATOM 0 H CYS A 41 2.841 7.534 -0.783 1.00 0.00 H new ATOM 0 HA CYS A 41 0.526 6.915 -1.629 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.405 7.321 0.749 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.025 9.020 0.551 1.00 0.00 H new ATOM 661 N PRO A 42 -0.606 8.549 -3.109 1.00 0.00 N ATOM 662 CA PRO A 42 -1.502 9.420 -3.843 1.00 0.00 C ATOM 663 C PRO A 42 -2.946 9.211 -3.384 1.00 0.00 C ATOM 664 O PRO A 42 -3.254 8.328 -2.579 1.00 0.00 O ATOM 665 CB PRO A 42 -1.339 9.000 -5.303 1.00 0.00 C ATOM 666 CG PRO A 42 -1.133 7.488 -5.187 1.00 0.00 C ATOM 667 CD PRO A 42 -0.398 7.316 -3.854 1.00 0.00 C ATOM 0 HA PRO A 42 -1.274 10.474 -3.688 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -2.219 9.246 -5.897 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -0.488 9.491 -5.775 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -2.083 6.954 -5.191 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -0.546 7.100 -6.020 1.00 0.00 H new ATOM 0 HD2 PRO A 42 -0.787 6.459 -3.304 1.00 0.00 H new ATOM 0 HD3 PRO A 42 0.664 7.135 -4.017 1.00 0.00 H new ATOM 675 N THR A 43 -3.848 10.029 -3.926 1.00 0.00 N ATOM 676 CA THR A 43 -5.272 9.907 -3.672 1.00 0.00 C ATOM 677 C THR A 43 -5.775 8.614 -4.320 1.00 0.00 C ATOM 678 O THR A 43 -5.229 8.168 -5.329 1.00 0.00 O ATOM 679 CB THR A 43 -5.994 11.125 -4.263 1.00 0.00 C ATOM 680 OG1 THR A 43 -5.159 12.264 -4.161 1.00 0.00 O ATOM 681 CG2 THR A 43 -7.314 11.410 -3.542 1.00 0.00 C ATOM 0 H THR A 43 -3.605 10.795 -4.554 1.00 0.00 H new ATOM 0 HA THR A 43 -5.470 9.871 -2.601 1.00 0.00 H new ATOM 0 HB THR A 43 -6.217 10.904 -5.307 1.00 0.00 H new ATOM 0 HG1 THR A 43 -5.619 13.042 -4.540 1.00 0.00 H new ATOM 0 HG21 THR A 43 -7.793 12.280 -3.991 1.00 0.00 H new ATOM 0 HG22 THR A 43 -7.972 10.546 -3.633 1.00 0.00 H new ATOM 0 HG23 THR A 43 -7.118 11.608 -2.488 1.00 0.00 H new ATOM 689 N ALA A 44 -6.822 8.021 -3.749 1.00 0.00 N ATOM 690 CA ALA A 44 -7.417 6.792 -4.247 1.00 0.00 C ATOM 691 C ALA A 44 -8.666 7.110 -5.063 1.00 0.00 C ATOM 692 O ALA A 44 -9.403 8.040 -4.739 1.00 0.00 O ATOM 693 CB ALA A 44 -7.783 5.894 -3.068 1.00 0.00 C ATOM 0 H ALA A 44 -7.283 8.389 -2.917 1.00 0.00 H new ATOM 0 HA ALA A 44 -6.700 6.278 -4.887 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -8.230 4.971 -3.438 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -6.885 5.659 -2.497 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -8.496 6.410 -2.425 1.00 0.00 H new ATOM 699 N MET A 45 -8.892 6.340 -6.126 1.00 0.00 N ATOM 700 CA MET A 45 -10.072 6.443 -6.958 1.00 0.00 C ATOM 701 C MET A 45 -11.207 5.734 -6.218 1.00 0.00 C ATOM 702 O MET A 45 -10.954 4.833 -5.422 1.00 0.00 O ATOM 703 CB MET A 45 -9.802 5.768 -8.309 1.00 0.00 C ATOM 704 CG MET A 45 -8.628 6.391 -9.082 1.00 0.00 C ATOM 705 SD MET A 45 -6.946 5.932 -8.569 1.00 0.00 S ATOM 706 CE MET A 45 -6.890 4.204 -9.096 1.00 0.00 C ATOM 0 H MET A 45 -8.243 5.615 -6.432 1.00 0.00 H new ATOM 0 HA MET A 45 -10.338 7.483 -7.148 1.00 0.00 H new ATOM 0 HB2 MET A 45 -9.597 4.710 -8.143 1.00 0.00 H new ATOM 0 HB3 MET A 45 -10.702 5.826 -8.922 1.00 0.00 H new ATOM 0 HG2 MET A 45 -8.742 6.129 -10.134 1.00 0.00 H new ATOM 0 HG3 MET A 45 -8.717 7.475 -9.012 1.00 0.00 H new ATOM 0 HE1 MET A 45 -5.876 3.821 -8.981 1.00 0.00 H new ATOM 0 HE2 MET A 45 -7.572 3.615 -8.484 1.00 0.00 H new ATOM 0 HE3 MET A 45 -7.188 4.133 -10.142 1.00 0.00 H new ATOM 716 N TRP A 46 -12.465 6.106 -6.451 1.00 0.00 N ATOM 717 CA TRP A 46 -13.556 5.419 -5.780 1.00 0.00 C ATOM 718 C TRP A 46 -13.658 3.989 -6.349 1.00 0.00 C ATOM 719 O TRP A 46 -13.429 3.820 -7.547 1.00 0.00 O ATOM 720 CB TRP A 46 -14.848 6.206 -5.993 1.00 0.00 C ATOM 721 CG TRP A 46 -15.942 5.999 -5.014 1.00 0.00 C ATOM 722 CD1 TRP A 46 -15.849 6.225 -3.698 1.00 0.00 C ATOM 723 CD2 TRP A 46 -17.298 5.553 -5.246 1.00 0.00 C ATOM 724 NE1 TRP A 46 -17.029 5.877 -3.070 1.00 0.00 N ATOM 725 CE2 TRP A 46 -17.969 5.459 -3.994 1.00 0.00 C ATOM 726 CE3 TRP A 46 -18.018 5.232 -6.406 1.00 0.00 C ATOM 727 CZ2 TRP A 46 -19.300 5.024 -3.900 1.00 0.00 C ATOM 728 CZ3 TRP A 46 -19.353 4.792 -6.327 1.00 0.00 C ATOM 729 CH2 TRP A 46 -19.990 4.680 -5.076 1.00 0.00 C ATOM 0 H TRP A 46 -12.745 6.858 -7.081 1.00 0.00 H new ATOM 0 HA TRP A 46 -13.378 5.352 -4.707 1.00 0.00 H new ATOM 0 HB2 TRP A 46 -14.599 7.267 -6.000 1.00 0.00 H new ATOM 0 HB3 TRP A 46 -15.232 5.962 -6.984 1.00 0.00 H new ATOM 0 HD1 TRP A 46 -14.977 6.622 -3.199 1.00 0.00 H new ATOM 0 HE1 TRP A 46 -17.185 5.922 -2.063 1.00 0.00 H new ATOM 0 HE3 TRP A 46 -17.543 5.323 -7.371 1.00 0.00 H new ATOM 0 HZ2 TRP A 46 -19.787 4.954 -2.939 1.00 0.00 H new ATOM 0 HZ3 TRP A 46 -19.891 4.539 -7.229 1.00 0.00 H new ATOM 0 HH2 TRP A 46 -21.010 4.329 -5.020 1.00 0.00 H new ATOM 740 N PRO A 47 -14.011 2.953 -5.566 1.00 0.00 N ATOM 741 CA PRO A 47 -14.340 2.961 -4.148 1.00 0.00 C ATOM 742 C PRO A 47 -13.156 2.502 -3.282 1.00 0.00 C ATOM 743 O PRO A 47 -13.337 1.695 -2.369 1.00 0.00 O ATOM 744 CB PRO A 47 -15.525 1.996 -4.055 1.00 0.00 C ATOM 745 CG PRO A 47 -15.107 0.895 -5.030 1.00 0.00 C ATOM 746 CD PRO A 47 -14.386 1.668 -6.139 1.00 0.00 C ATOM 0 HA PRO A 47 -14.577 3.957 -3.775 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -15.664 1.615 -3.043 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -16.462 2.469 -4.349 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -14.451 0.165 -4.556 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -15.968 0.348 -5.414 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -13.506 1.124 -6.483 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -15.035 1.803 -7.004 1.00 0.00 H new ATOM 754 N TYR A 48 -11.948 3.006 -3.549 1.00 0.00 N ATOM 755 CA TYR A 48 -10.747 2.659 -2.802 1.00 0.00 C ATOM 756 C TYR A 48 -10.359 3.787 -1.850 1.00 0.00 C ATOM 757 O TYR A 48 -10.831 4.915 -1.983 1.00 0.00 O ATOM 758 CB TYR A 48 -9.590 2.393 -3.771 1.00 0.00 C ATOM 759 CG TYR A 48 -9.825 1.234 -4.718 1.00 0.00 C ATOM 760 CD1 TYR A 48 -9.456 -0.069 -4.342 1.00 0.00 C ATOM 761 CD2 TYR A 48 -10.393 1.460 -5.986 1.00 0.00 C ATOM 762 CE1 TYR A 48 -9.642 -1.138 -5.236 1.00 0.00 C ATOM 763 CE2 TYR A 48 -10.592 0.388 -6.873 1.00 0.00 C ATOM 764 CZ TYR A 48 -10.211 -0.910 -6.498 1.00 0.00 C ATOM 765 OH TYR A 48 -10.402 -1.957 -7.350 1.00 0.00 O ATOM 0 H TYR A 48 -11.780 3.675 -4.301 1.00 0.00 H new ATOM 0 HA TYR A 48 -10.953 1.761 -2.219 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -9.407 3.294 -4.356 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -8.686 2.198 -3.194 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -9.030 -0.249 -3.366 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -10.677 2.460 -6.278 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -9.346 -2.137 -4.951 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -11.037 0.563 -7.841 1.00 0.00 H new ATOM 0 HH TYR A 48 -10.806 -1.632 -8.182 1.00 0.00 H new ATOM 775 N GLN A 49 -9.486 3.476 -0.889 1.00 0.00 N ATOM 776 CA GLN A 49 -8.944 4.408 0.071 1.00 0.00 C ATOM 777 C GLN A 49 -7.482 4.052 0.336 1.00 0.00 C ATOM 778 O GLN A 49 -7.179 2.915 0.692 1.00 0.00 O ATOM 779 CB GLN A 49 -9.743 4.332 1.359 1.00 0.00 C ATOM 780 CG GLN A 49 -11.004 5.199 1.348 1.00 0.00 C ATOM 781 CD GLN A 49 -11.588 5.327 2.752 1.00 0.00 C ATOM 782 OE1 GLN A 49 -12.538 4.641 3.120 1.00 0.00 O ATOM 783 NE2 GLN A 49 -11.017 6.212 3.565 1.00 0.00 N ATOM 0 H GLN A 49 -9.131 2.528 -0.763 1.00 0.00 H new ATOM 0 HA GLN A 49 -9.004 5.424 -0.320 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -10.026 3.295 1.541 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -9.108 4.639 2.190 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -10.767 6.188 0.957 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -11.746 4.761 0.680 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -10.229 6.771 3.238 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -11.367 6.331 4.516 1.00 0.00 H new ATOM 792 N THR A 50 -6.584 5.019 0.140 1.00 0.00 N ATOM 793 CA THR A 50 -5.159 4.903 0.406 1.00 0.00 C ATOM 794 C THR A 50 -4.835 5.435 1.801 1.00 0.00 C ATOM 795 O THR A 50 -5.186 6.571 2.116 1.00 0.00 O ATOM 796 CB THR A 50 -4.366 5.715 -0.637 1.00 0.00 C ATOM 797 OG1 THR A 50 -5.122 6.811 -1.120 1.00 0.00 O ATOM 798 CG2 THR A 50 -3.983 4.827 -1.817 1.00 0.00 C ATOM 0 H THR A 50 -6.844 5.936 -0.222 1.00 0.00 H new ATOM 0 HA THR A 50 -4.880 3.851 0.347 1.00 0.00 H new ATOM 0 HB THR A 50 -3.469 6.092 -0.145 1.00 0.00 H new ATOM 0 HG1 THR A 50 -4.543 7.402 -1.646 1.00 0.00 H new ATOM 0 HG21 THR A 50 -3.423 5.413 -2.546 1.00 0.00 H new ATOM 0 HG22 THR A 50 -3.366 4.000 -1.465 1.00 0.00 H new ATOM 0 HG23 THR A 50 -4.886 4.433 -2.284 1.00 0.00 H new ATOM 806 N GLU A 51 -4.166 4.629 2.634 1.00 0.00 N ATOM 807 CA GLU A 51 -3.616 5.094 3.903 1.00 0.00 C ATOM 808 C GLU A 51 -2.099 5.026 3.722 1.00 0.00 C ATOM 809 O GLU A 51 -1.582 4.058 3.156 1.00 0.00 O ATOM 810 CB GLU A 51 -4.152 4.330 5.119 1.00 0.00 C ATOM 811 CG GLU A 51 -3.863 2.838 5.029 1.00 0.00 C ATOM 812 CD GLU A 51 -4.595 2.007 6.080 1.00 0.00 C ATOM 813 OE1 GLU A 51 -5.000 2.597 7.104 1.00 0.00 O ATOM 814 OE2 GLU A 51 -4.723 0.788 5.837 1.00 0.00 O ATOM 0 H GLU A 51 -3.994 3.642 2.444 1.00 0.00 H new ATOM 0 HA GLU A 51 -3.930 6.112 4.133 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -3.702 4.732 6.027 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -5.228 4.487 5.200 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -4.143 2.482 4.038 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -2.790 2.678 5.134 1.00 0.00 H new ATOM 821 N CYS A 52 -1.408 6.089 4.134 1.00 0.00 N ATOM 822 CA CYS A 52 0.013 6.283 3.924 1.00 0.00 C ATOM 823 C CYS A 52 0.838 5.952 5.166 1.00 0.00 C ATOM 824 O CYS A 52 0.303 5.880 6.270 1.00 0.00 O ATOM 825 CB CYS A 52 0.265 7.763 3.623 1.00 0.00 C ATOM 826 SG CYS A 52 -0.938 8.697 2.644 1.00 0.00 S ATOM 0 H CYS A 52 -1.844 6.860 4.639 1.00 0.00 H new ATOM 0 HA CYS A 52 0.308 5.623 3.108 1.00 0.00 H new ATOM 0 HB2 CYS A 52 0.375 8.275 4.579 1.00 0.00 H new ATOM 0 HB3 CYS A 52 1.225 7.832 3.112 1.00 0.00 H new ATOM 831 N CYS A 53 2.153 5.807 4.985 1.00 0.00 N ATOM 832 CA CYS A 53 3.128 5.646 6.061 1.00 0.00 C ATOM 833 C CYS A 53 4.509 5.991 5.507 1.00 0.00 C ATOM 834 O CYS A 53 4.651 6.160 4.296 1.00 0.00 O ATOM 835 CB CYS A 53 3.103 4.228 6.633 1.00 0.00 C ATOM 836 SG CYS A 53 3.558 2.949 5.451 1.00 0.00 S ATOM 0 H CYS A 53 2.579 5.798 4.058 1.00 0.00 H new ATOM 0 HA CYS A 53 2.878 6.316 6.883 1.00 0.00 H new ATOM 0 HB2 CYS A 53 3.782 4.179 7.484 1.00 0.00 H new ATOM 0 HB3 CYS A 53 2.103 4.018 7.011 1.00 0.00 H new ATOM 841 N LYS A 54 5.518 6.108 6.376 1.00 0.00 N ATOM 842 CA LYS A 54 6.894 6.402 6.031 1.00 0.00 C ATOM 843 C LYS A 54 7.805 5.325 6.623 1.00 0.00 C ATOM 844 O LYS A 54 7.508 4.801 7.696 1.00 0.00 O ATOM 845 CB LYS A 54 7.259 7.788 6.573 1.00 0.00 C ATOM 846 CG LYS A 54 6.797 8.044 8.016 1.00 0.00 C ATOM 847 CD LYS A 54 7.365 9.378 8.517 1.00 0.00 C ATOM 848 CE LYS A 54 6.853 9.724 9.921 1.00 0.00 C ATOM 849 NZ LYS A 54 7.286 8.738 10.927 1.00 0.00 N ATOM 0 H LYS A 54 5.382 5.994 7.380 1.00 0.00 H new ATOM 0 HA LYS A 54 7.022 6.405 4.949 1.00 0.00 H new ATOM 0 HB2 LYS A 54 8.341 7.912 6.523 1.00 0.00 H new ATOM 0 HB3 LYS A 54 6.821 8.546 5.924 1.00 0.00 H new ATOM 0 HG2 LYS A 54 5.708 8.063 8.061 1.00 0.00 H new ATOM 0 HG3 LYS A 54 7.129 7.232 8.663 1.00 0.00 H new ATOM 0 HD2 LYS A 54 8.454 9.328 8.529 1.00 0.00 H new ATOM 0 HD3 LYS A 54 7.090 10.173 7.824 1.00 0.00 H new ATOM 0 HE2 LYS A 54 7.213 10.713 10.204 1.00 0.00 H new ATOM 0 HE3 LYS A 54 5.764 9.773 9.907 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 7.005 9.063 11.874 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 6.839 7.820 10.729 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 8.320 8.634 10.889 1.00 0.00 H new ATOM 863 N GLY A 55 8.911 5.022 5.937 1.00 0.00 N ATOM 864 CA GLY A 55 9.897 4.040 6.372 1.00 0.00 C ATOM 865 C GLY A 55 9.791 2.740 5.583 1.00 0.00 C ATOM 866 O GLY A 55 8.723 2.369 5.084 1.00 0.00 O ATOM 0 H GLY A 55 9.146 5.463 5.048 1.00 0.00 H new ATOM 0 HA2 GLY A 55 10.898 4.455 6.255 1.00 0.00 H new ATOM 0 HA3 GLY A 55 9.759 3.833 7.433 1.00 0.00 H new ATOM 870 N ASP A 56 10.922 2.037 5.464 1.00 0.00 N ATOM 871 CA ASP A 56 10.971 0.806 4.706 1.00 0.00 C ATOM 872 C ASP A 56 9.926 -0.160 5.222 1.00 0.00 C ATOM 873 O ASP A 56 9.719 -0.314 6.424 1.00 0.00 O ATOM 874 CB ASP A 56 12.336 0.165 4.732 1.00 0.00 C ATOM 875 CG ASP A 56 13.406 1.059 4.126 1.00 0.00 C ATOM 876 OD1 ASP A 56 13.223 1.430 2.942 1.00 0.00 O ATOM 877 OD2 ASP A 56 14.353 1.409 4.858 1.00 0.00 O ATOM 0 H ASP A 56 11.810 2.308 5.887 1.00 0.00 H new ATOM 0 HA ASP A 56 10.758 1.056 3.667 1.00 0.00 H new ATOM 0 HB2 ASP A 56 12.604 -0.072 5.762 1.00 0.00 H new ATOM 0 HB3 ASP A 56 12.302 -0.778 4.187 1.00 0.00 H new ATOM 882 N ARG A 57 9.290 -0.789 4.248 1.00 0.00 N ATOM 883 CA ARG A 57 8.165 -1.681 4.334 1.00 0.00 C ATOM 884 C ARG A 57 7.186 -1.310 5.464 1.00 0.00 C ATOM 885 O ARG A 57 6.601 -2.189 6.093 1.00 0.00 O ATOM 886 CB ARG A 57 8.720 -3.102 4.379 1.00 0.00 C ATOM 887 CG ARG A 57 9.508 -3.459 5.648 1.00 0.00 C ATOM 888 CD ARG A 57 9.649 -4.979 5.769 1.00 0.00 C ATOM 889 NE ARG A 57 10.335 -5.562 4.605 1.00 0.00 N ATOM 890 CZ ARG A 57 10.235 -6.836 4.192 1.00 0.00 C ATOM 891 NH1 ARG A 57 9.338 -7.674 4.725 1.00 0.00 N ATOM 892 NH2 ARG A 57 11.055 -7.274 3.231 1.00 0.00 N ATOM 0 H ARG A 57 9.587 -0.669 3.280 1.00 0.00 H new ATOM 0 HA ARG A 57 7.527 -1.593 3.455 1.00 0.00 H new ATOM 0 HB2 ARG A 57 7.890 -3.802 4.277 1.00 0.00 H new ATOM 0 HB3 ARG A 57 9.368 -3.249 3.515 1.00 0.00 H new ATOM 0 HG2 ARG A 57 10.494 -2.996 5.616 1.00 0.00 H new ATOM 0 HG3 ARG A 57 8.998 -3.062 6.526 1.00 0.00 H new ATOM 0 HD2 ARG A 57 10.204 -5.221 6.676 1.00 0.00 H new ATOM 0 HD3 ARG A 57 8.661 -5.428 5.870 1.00 0.00 H new ATOM 0 HE ARG A 57 10.940 -4.944 4.064 1.00 0.00 H new ATOM 0 HH11 ARG A 57 8.711 -7.349 5.461 1.00 0.00 H new ATOM 0 HH12 ARG A 57 9.281 -8.637 4.395 1.00 0.00 H new ATOM 0 HH21 ARG A 57 11.744 -6.643 2.822 1.00 0.00 H new ATOM 0 HH22 ARG A 57 10.991 -8.239 2.907 1.00 0.00 H new ATOM 906 N CYS A 58 6.960 -0.008 5.703 1.00 0.00 N ATOM 907 CA CYS A 58 6.053 0.446 6.751 1.00 0.00 C ATOM 908 C CYS A 58 4.603 0.046 6.481 1.00 0.00 C ATOM 909 O CYS A 58 3.832 -0.165 7.416 1.00 0.00 O ATOM 910 CB CYS A 58 6.138 1.969 6.879 1.00 0.00 C ATOM 911 SG CYS A 58 5.638 2.915 5.412 1.00 0.00 S ATOM 0 H CYS A 58 7.400 0.747 5.177 1.00 0.00 H new ATOM 0 HA CYS A 58 6.363 -0.036 7.678 1.00 0.00 H new ATOM 0 HB2 CYS A 58 5.515 2.279 7.718 1.00 0.00 H new ATOM 0 HB3 CYS A 58 7.165 2.237 7.128 1.00 0.00 H new ATOM 916 N ASN A 59 4.219 -0.058 5.208 1.00 0.00 N ATOM 917 CA ASN A 59 2.859 -0.346 4.768 1.00 0.00 C ATOM 918 C ASN A 59 2.573 -1.838 4.879 1.00 0.00 C ATOM 919 O ASN A 59 2.290 -2.489 3.878 1.00 0.00 O ATOM 920 CB ASN A 59 2.657 0.185 3.336 1.00 0.00 C ATOM 921 CG ASN A 59 3.627 -0.410 2.318 1.00 0.00 C ATOM 922 OD1 ASN A 59 4.692 -0.909 2.673 1.00 0.00 O ATOM 923 ND2 ASN A 59 3.286 -0.328 1.037 1.00 0.00 N ATOM 0 H ASN A 59 4.870 0.060 4.432 1.00 0.00 H new ATOM 0 HA ASN A 59 2.144 0.163 5.414 1.00 0.00 H new ATOM 0 HB2 ASN A 59 1.636 -0.028 3.020 1.00 0.00 H new ATOM 0 HB3 ASN A 59 2.769 1.269 3.341 1.00 0.00 H new ATOM 0 HD21 ASN A 59 3.915 -0.685 0.318 1.00 0.00 H new ATOM 0 HD22 ASN A 59 2.395 0.092 0.772 1.00 0.00 H new ATOM 930 N LYS A 60 2.676 -2.353 6.104 1.00 0.00 N ATOM 931 CA LYS A 60 2.413 -3.740 6.460 1.00 0.00 C ATOM 932 C LYS A 60 0.960 -4.099 6.140 1.00 0.00 C ATOM 933 O LYS A 60 0.097 -3.215 6.335 1.00 0.00 O ATOM 934 CB LYS A 60 2.683 -3.934 7.958 1.00 0.00 C ATOM 935 CG LYS A 60 4.159 -3.727 8.328 1.00 0.00 C ATOM 936 CD LYS A 60 4.347 -3.492 9.832 1.00 0.00 C ATOM 937 CE LYS A 60 3.857 -4.679 10.669 1.00 0.00 C ATOM 938 NZ LYS A 60 4.138 -4.477 12.102 1.00 0.00 N ATOM 939 OXT LYS A 60 0.739 -5.249 5.696 1.00 0.00 O ATOM 0 H LYS A 60 2.957 -1.789 6.906 1.00 0.00 H new ATOM 0 HA LYS A 60 3.067 -4.393 5.883 1.00 0.00 H new ATOM 0 HB2 LYS A 60 2.069 -3.235 8.527 1.00 0.00 H new ATOM 0 HB3 LYS A 60 2.377 -4.938 8.251 1.00 0.00 H new ATOM 0 HG2 LYS A 60 4.735 -4.600 8.023 1.00 0.00 H new ATOM 0 HG3 LYS A 60 4.555 -2.875 7.776 1.00 0.00 H new ATOM 0 HD2 LYS A 60 5.402 -3.313 10.041 1.00 0.00 H new ATOM 0 HD3 LYS A 60 3.806 -2.593 10.128 1.00 0.00 H new ATOM 0 HE2 LYS A 60 2.785 -4.813 10.522 1.00 0.00 H new ATOM 0 HE3 LYS A 60 4.342 -5.593 10.327 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 3.795 -5.297 12.642 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 5.163 -4.374 12.244 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 3.655 -3.618 12.433 1.00 0.00 H new TER 953 LYS A 60