USER MOD reduce.3.24.130724 H: found=0, std=0, add=391, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 392 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 167:sc=-0.00668 (180deg=-0.136) USER MOD Single : A 10 LYS NZ :NH3+ 147:sc= 0.311 (180deg=-1.53!) USER MOD Single : A 37 LYS NZ :NH3+ 159:sc= -0.15 (180deg=-0.582) USER MOD Single : A 44 SER OG : rot 74:sc= 0.123 USER MOD Single : A 50 HIS : no HD1:sc= -9.65! C(o=-9.6!,f=-9.6!) USER MOD Single : A 52 HIS : no HD1:sc= -1.72 X(o=-1.7,f=-1.9) USER MOD Single : A 56 LYS NZ :NH3+ 173:sc= -0.012 (180deg=-0.102) USER MOD Single : A 59 HIS : no HD1:sc= 0 X(o=0,f=-0.071) USER MOD ----------------------------------------------------------------- ATOM 37 N LYS A 4 -5.596 0.730 -2.533 1.00 0.00 N ATOM 38 CA LYS A 4 -6.935 1.184 -2.785 1.00 0.00 C ATOM 39 C LYS A 4 -6.884 2.704 -2.747 1.00 0.00 C ATOM 40 O LYS A 4 -7.875 3.411 -2.923 1.00 0.00 O ATOM 41 CB LYS A 4 -7.848 0.658 -1.685 1.00 0.00 C ATOM 42 CG LYS A 4 -9.210 0.157 -2.161 1.00 0.00 C ATOM 43 CD LYS A 4 -9.868 1.110 -3.143 1.00 0.00 C ATOM 44 CE LYS A 4 -11.235 0.599 -3.584 1.00 0.00 C ATOM 45 NZ LYS A 4 -11.786 1.376 -4.725 1.00 0.00 N ATOM 0 HA LYS A 4 -7.316 0.833 -3.744 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -7.338 -0.156 -1.169 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -8.005 1.451 -0.954 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -9.091 -0.819 -2.631 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -9.864 0.018 -1.300 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -9.976 2.092 -2.682 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -9.226 1.236 -4.015 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -11.154 -0.450 -3.867 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -11.928 0.650 -2.744 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -12.716 0.992 -4.990 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -11.889 2.373 -4.448 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -11.139 1.307 -5.537 1.00 0.00 H new ATOM 59 N CYS A 5 -5.681 3.174 -2.479 1.00 0.00 N ATOM 60 CA CYS A 5 -5.378 4.573 -2.358 1.00 0.00 C ATOM 61 C CYS A 5 -4.287 4.950 -3.361 1.00 0.00 C ATOM 62 O CYS A 5 -3.108 4.999 -3.001 1.00 0.00 O ATOM 63 CB CYS A 5 -4.883 4.813 -0.936 1.00 0.00 C ATOM 64 SG CYS A 5 -5.931 4.070 0.368 1.00 0.00 S ATOM 0 H CYS A 5 -4.871 2.571 -2.337 1.00 0.00 H new ATOM 0 HA CYS A 5 -6.260 5.180 -2.563 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.873 4.414 -0.844 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.818 5.887 -0.764 1.00 0.00 H new ATOM 69 N SER A 6 -4.679 5.195 -4.617 1.00 0.00 N ATOM 70 CA SER A 6 -3.729 5.550 -5.679 1.00 0.00 C ATOM 71 C SER A 6 -3.010 6.868 -5.365 1.00 0.00 C ATOM 72 O SER A 6 -3.127 7.392 -4.270 1.00 0.00 O ATOM 73 CB SER A 6 -4.462 5.660 -7.018 1.00 0.00 C ATOM 74 OG SER A 6 -5.304 4.541 -7.229 1.00 0.00 O ATOM 0 H SER A 6 -5.651 5.154 -4.924 1.00 0.00 H new ATOM 0 HA SER A 6 -2.978 4.762 -5.740 1.00 0.00 H new ATOM 0 HB2 SER A 6 -5.055 6.575 -7.038 1.00 0.00 H new ATOM 0 HB3 SER A 6 -3.737 5.732 -7.829 1.00 0.00 H new ATOM 0 HG SER A 6 -5.763 4.635 -8.090 1.00 0.00 H new ATOM 80 N VAL A 7 -2.260 7.399 -6.330 1.00 0.00 N ATOM 81 CA VAL A 7 -1.525 8.644 -6.138 1.00 0.00 C ATOM 82 C VAL A 7 -2.416 9.792 -5.636 1.00 0.00 C ATOM 83 O VAL A 7 -2.085 10.457 -4.654 1.00 0.00 O ATOM 84 CB VAL A 7 -0.812 9.063 -7.443 1.00 0.00 C ATOM 85 CG1 VAL A 7 0.394 8.178 -7.700 1.00 0.00 C ATOM 86 CG2 VAL A 7 -1.752 8.999 -8.639 1.00 0.00 C ATOM 0 H VAL A 7 -2.147 6.983 -7.255 1.00 0.00 H new ATOM 0 HA VAL A 7 -0.784 8.448 -5.363 1.00 0.00 H new ATOM 0 HB VAL A 7 -0.485 10.095 -7.316 1.00 0.00 H new ATOM 0 HG11 VAL A 7 0.883 8.488 -8.623 1.00 0.00 H new ATOM 0 HG12 VAL A 7 1.095 8.268 -6.870 1.00 0.00 H new ATOM 0 HG13 VAL A 7 0.071 7.141 -7.791 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -1.216 9.300 -9.539 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -2.119 7.980 -8.759 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -2.595 9.671 -8.476 1.00 0.00 H new ATOM 96 N LEU A 8 -3.540 10.019 -6.305 1.00 0.00 N ATOM 97 CA LEU A 8 -4.458 11.084 -5.915 1.00 0.00 C ATOM 98 C LEU A 8 -5.304 10.658 -4.722 1.00 0.00 C ATOM 99 O LEU A 8 -5.657 11.472 -3.871 1.00 0.00 O ATOM 100 CB LEU A 8 -5.369 11.442 -7.090 1.00 0.00 C ATOM 101 CG LEU A 8 -6.285 12.647 -6.865 1.00 0.00 C ATOM 102 CD1 LEU A 8 -5.549 13.951 -7.134 1.00 0.00 C ATOM 103 CD2 LEU A 8 -7.519 12.543 -7.737 1.00 0.00 C ATOM 0 H LEU A 8 -3.838 9.481 -7.119 1.00 0.00 H new ATOM 0 HA LEU A 8 -3.870 11.957 -5.631 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -4.747 11.637 -7.964 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -5.987 10.576 -7.326 1.00 0.00 H new ATOM 0 HG LEU A 8 -6.596 12.646 -5.820 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -6.223 14.791 -6.967 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -4.695 14.032 -6.462 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -5.201 13.966 -8.167 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -8.160 13.408 -7.565 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -7.222 12.514 -8.785 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -8.064 11.632 -7.489 1.00 0.00 H new ATOM 115 N LYS A 9 -5.633 9.374 -4.665 1.00 0.00 N ATOM 116 CA LYS A 9 -6.440 8.839 -3.586 1.00 0.00 C ATOM 117 C LYS A 9 -5.633 8.748 -2.288 1.00 0.00 C ATOM 118 O LYS A 9 -6.202 8.594 -1.209 1.00 0.00 O ATOM 119 CB LYS A 9 -6.974 7.466 -3.985 1.00 0.00 C ATOM 120 CG LYS A 9 -7.770 7.471 -5.286 1.00 0.00 C ATOM 121 CD LYS A 9 -8.088 6.056 -5.764 1.00 0.00 C ATOM 122 CE LYS A 9 -9.200 5.403 -4.941 1.00 0.00 C ATOM 123 NZ LYS A 9 -10.527 6.043 -5.170 1.00 0.00 N ATOM 0 H LYS A 9 -5.349 8.683 -5.360 1.00 0.00 H new ATOM 0 HA LYS A 9 -7.278 9.513 -3.406 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -6.137 6.775 -4.085 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -7.607 7.086 -3.184 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -8.699 8.023 -5.141 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -7.204 7.996 -6.056 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -8.385 6.087 -6.812 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -7.188 5.444 -5.705 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -9.262 4.345 -5.194 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -8.948 5.464 -3.882 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -11.276 5.441 -4.772 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -10.548 6.974 -4.707 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -10.684 6.161 -6.191 1.00 0.00 H new ATOM 137 N LYS A 10 -4.307 8.854 -2.399 1.00 0.00 N ATOM 138 CA LYS A 10 -3.429 8.796 -1.234 1.00 0.00 C ATOM 139 C LYS A 10 -3.319 10.182 -0.601 1.00 0.00 C ATOM 140 O LYS A 10 -2.745 10.353 0.472 1.00 0.00 O ATOM 141 CB LYS A 10 -2.036 8.263 -1.612 1.00 0.00 C ATOM 142 CG LYS A 10 -1.154 7.966 -0.405 1.00 0.00 C ATOM 143 CD LYS A 10 0.229 7.452 -0.790 1.00 0.00 C ATOM 144 CE LYS A 10 0.243 5.949 -1.052 1.00 0.00 C ATOM 145 NZ LYS A 10 -0.380 5.583 -2.355 1.00 0.00 N ATOM 0 H LYS A 10 -3.820 8.981 -3.286 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.861 8.105 -0.510 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.151 7.353 -2.202 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.536 8.994 -2.247 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.046 8.872 0.191 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -1.648 7.227 0.226 1.00 0.00 H new ATOM 0 HD2 LYS A 10 0.572 7.976 -1.682 1.00 0.00 H new ATOM 0 HD3 LYS A 10 0.934 7.685 0.008 1.00 0.00 H new ATOM 0 HE2 LYS A 10 1.273 5.591 -1.034 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -0.286 5.440 -0.246 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 0.103 4.750 -2.749 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -1.386 5.363 -2.209 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -0.292 6.380 -3.018 1.00 0.00 H new ATOM 159 N VAL A 11 -3.895 11.165 -1.269 1.00 0.00 N ATOM 160 CA VAL A 11 -3.884 12.528 -0.777 1.00 0.00 C ATOM 161 C VAL A 11 -5.168 12.797 0.005 1.00 0.00 C ATOM 162 O VAL A 11 -5.214 13.637 0.904 1.00 0.00 O ATOM 163 CB VAL A 11 -3.734 13.525 -1.958 1.00 0.00 C ATOM 164 CG1 VAL A 11 -5.048 14.208 -2.325 1.00 0.00 C ATOM 165 CG2 VAL A 11 -2.661 14.552 -1.656 1.00 0.00 C ATOM 0 H VAL A 11 -4.379 11.042 -2.159 1.00 0.00 H new ATOM 0 HA VAL A 11 -3.032 12.667 -0.111 1.00 0.00 H new ATOM 0 HB VAL A 11 -3.432 12.941 -2.827 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -4.882 14.893 -3.156 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -5.781 13.455 -2.616 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -5.421 14.764 -1.465 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -2.571 15.242 -2.495 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -2.931 15.107 -0.758 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -1.708 14.047 -1.497 1.00 0.00 H new ATOM 175 N ALA A 12 -6.212 12.073 -0.372 1.00 0.00 N ATOM 176 CA ALA A 12 -7.523 12.217 0.251 1.00 0.00 C ATOM 177 C ALA A 12 -7.737 11.269 1.431 1.00 0.00 C ATOM 178 O ALA A 12 -8.648 11.482 2.229 1.00 0.00 O ATOM 179 CB ALA A 12 -8.614 12.004 -0.787 1.00 0.00 C ATOM 0 H ALA A 12 -6.177 11.373 -1.113 1.00 0.00 H new ATOM 0 HA ALA A 12 -7.572 13.230 0.649 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -9.591 12.113 -0.316 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -8.510 12.743 -1.581 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -8.524 11.003 -1.209 1.00 0.00 H new ATOM 185 N CYS A 13 -6.915 10.228 1.559 1.00 0.00 N ATOM 186 CA CYS A 13 -7.077 9.286 2.672 1.00 0.00 C ATOM 187 C CYS A 13 -6.720 9.929 3.984 1.00 0.00 C ATOM 188 O CYS A 13 -7.201 9.508 5.027 1.00 0.00 O ATOM 189 CB CYS A 13 -6.236 8.034 2.506 1.00 0.00 C ATOM 190 SG CYS A 13 -4.723 8.303 1.544 1.00 0.00 S ATOM 0 H CYS A 13 -6.146 10.016 0.923 1.00 0.00 H new ATOM 0 HA CYS A 13 -8.129 9.001 2.667 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -5.968 7.652 3.491 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -6.835 7.265 2.019 1.00 0.00 H new ATOM 195 N ALA A 14 -5.887 10.955 3.932 1.00 0.00 N ATOM 196 CA ALA A 14 -5.497 11.654 5.136 1.00 0.00 C ATOM 197 C ALA A 14 -6.716 12.327 5.740 1.00 0.00 C ATOM 198 O ALA A 14 -6.784 12.535 6.943 1.00 0.00 O ATOM 199 CB ALA A 14 -4.406 12.665 4.838 1.00 0.00 C ATOM 0 H ALA A 14 -5.472 11.317 3.073 1.00 0.00 H new ATOM 0 HA ALA A 14 -5.094 10.941 5.855 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -4.127 13.180 5.757 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.535 12.151 4.431 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -4.771 13.391 4.112 1.00 0.00 H new ATOM 205 N ALA A 15 -7.693 12.620 4.882 1.00 0.00 N ATOM 206 CA ALA A 15 -8.946 13.220 5.302 1.00 0.00 C ATOM 207 C ALA A 15 -9.955 12.117 5.601 1.00 0.00 C ATOM 208 O ALA A 15 -10.796 12.248 6.487 1.00 0.00 O ATOM 209 CB ALA A 15 -9.481 14.158 4.228 1.00 0.00 C ATOM 0 H ALA A 15 -7.632 12.446 3.879 1.00 0.00 H new ATOM 0 HA ALA A 15 -8.777 13.808 6.204 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -10.421 14.597 4.563 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -8.756 14.951 4.043 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -9.650 13.599 3.308 1.00 0.00 H new ATOM 215 N ALA A 16 -9.839 11.019 4.853 1.00 0.00 N ATOM 216 CA ALA A 16 -10.709 9.862 5.025 1.00 0.00 C ATOM 217 C ALA A 16 -10.491 9.234 6.385 1.00 0.00 C ATOM 218 O ALA A 16 -11.438 9.061 7.153 1.00 0.00 O ATOM 219 CB ALA A 16 -10.472 8.839 3.924 1.00 0.00 C ATOM 0 H ALA A 16 -9.143 10.910 4.116 1.00 0.00 H new ATOM 0 HA ALA A 16 -11.743 10.201 4.960 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -11.132 7.985 4.073 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -10.679 9.293 2.955 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -9.435 8.506 3.954 1.00 0.00 H new ATOM 225 N ILE A 17 -9.244 8.895 6.696 1.00 0.00 N ATOM 226 CA ILE A 17 -8.961 8.301 7.976 1.00 0.00 C ATOM 227 C ILE A 17 -9.009 9.349 9.086 1.00 0.00 C ATOM 228 O ILE A 17 -9.294 9.027 10.235 1.00 0.00 O ATOM 229 CB ILE A 17 -7.640 7.468 7.991 1.00 0.00 C ATOM 230 CG1 ILE A 17 -7.437 6.871 9.351 1.00 0.00 C ATOM 231 CG2 ILE A 17 -6.373 8.228 7.642 1.00 0.00 C ATOM 232 CD1 ILE A 17 -6.675 7.780 10.283 1.00 0.00 C ATOM 0 H ILE A 17 -8.436 9.022 6.087 1.00 0.00 H new ATOM 0 HA ILE A 17 -9.752 7.577 8.172 1.00 0.00 H new ATOM 0 HB ILE A 17 -7.785 6.723 7.209 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -8.408 6.640 9.790 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -6.900 5.928 9.252 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -5.520 7.551 7.684 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -6.461 8.639 6.636 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -6.228 9.040 8.355 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -6.559 7.294 11.252 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -5.691 7.990 9.863 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -7.223 8.714 10.409 1.00 0.00 H new ATOM 244 N ALA A 18 -8.755 10.600 8.732 1.00 0.00 N ATOM 245 CA ALA A 18 -8.792 11.710 9.697 1.00 0.00 C ATOM 246 C ALA A 18 -10.047 11.670 10.565 1.00 0.00 C ATOM 247 O ALA A 18 -9.973 11.883 11.770 1.00 0.00 O ATOM 248 CB ALA A 18 -8.723 13.051 8.989 1.00 0.00 C ATOM 0 H ALA A 18 -8.519 10.882 7.781 1.00 0.00 H new ATOM 0 HA ALA A 18 -7.920 11.591 10.340 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -8.752 13.854 9.726 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -7.796 13.115 8.420 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -9.572 13.149 8.312 1.00 0.00 H new ATOM 254 N GLY A 19 -11.196 11.391 9.952 1.00 0.00 N ATOM 255 CA GLY A 19 -12.442 11.326 10.705 1.00 0.00 C ATOM 256 C GLY A 19 -12.446 10.200 11.726 1.00 0.00 C ATOM 257 O GLY A 19 -13.232 10.211 12.674 1.00 0.00 O ATOM 0 H GLY A 19 -11.288 11.209 8.953 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -12.605 12.275 11.215 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -13.274 11.189 10.014 1.00 0.00 H new ATOM 261 N ALA A 20 -11.557 9.232 11.537 1.00 0.00 N ATOM 262 CA ALA A 20 -11.438 8.103 12.438 1.00 0.00 C ATOM 263 C ALA A 20 -10.469 8.403 13.562 1.00 0.00 C ATOM 264 O ALA A 20 -10.730 8.058 14.711 1.00 0.00 O ATOM 265 CB ALA A 20 -11.005 6.870 11.685 1.00 0.00 C ATOM 0 H ALA A 20 -10.902 9.212 10.755 1.00 0.00 H new ATOM 0 HA ALA A 20 -12.418 7.918 12.877 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -10.921 6.032 12.377 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -11.743 6.634 10.918 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -10.038 7.051 11.215 1.00 0.00 H new ATOM 271 N VAL A 21 -9.361 9.064 13.251 1.00 0.00 N ATOM 272 CA VAL A 21 -8.417 9.416 14.301 1.00 0.00 C ATOM 273 C VAL A 21 -9.068 10.438 15.195 1.00 0.00 C ATOM 274 O VAL A 21 -8.920 10.397 16.402 1.00 0.00 O ATOM 275 CB VAL A 21 -7.077 9.974 13.804 1.00 0.00 C ATOM 276 CG1 VAL A 21 -6.293 8.914 13.057 1.00 0.00 C ATOM 277 CG2 VAL A 21 -7.252 11.225 12.972 1.00 0.00 C ATOM 0 H VAL A 21 -9.100 9.359 12.310 1.00 0.00 H new ATOM 0 HA VAL A 21 -8.177 8.490 14.824 1.00 0.00 H new ATOM 0 HB VAL A 21 -6.500 10.263 14.683 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -5.347 9.334 12.715 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -6.097 8.072 13.720 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -6.870 8.573 12.198 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -6.276 11.583 12.643 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -7.868 11.000 12.102 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -7.738 11.995 13.571 1.00 0.00 H new ATOM 287 N ALA A 22 -9.823 11.322 14.559 1.00 0.00 N ATOM 288 CA ALA A 22 -10.581 12.368 15.237 1.00 0.00 C ATOM 289 C ALA A 22 -11.535 11.740 16.245 1.00 0.00 C ATOM 290 O ALA A 22 -11.878 12.350 17.259 1.00 0.00 O ATOM 291 CB ALA A 22 -11.357 13.190 14.217 1.00 0.00 C ATOM 0 H ALA A 22 -9.929 11.335 13.545 1.00 0.00 H new ATOM 0 HA ALA A 22 -9.892 13.027 15.766 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -11.921 13.969 14.730 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -10.661 13.649 13.514 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -12.045 12.542 13.675 1.00 0.00 H new ATOM 297 N ALA A 23 -11.934 10.495 15.967 1.00 0.00 N ATOM 298 CA ALA A 23 -12.815 9.763 16.862 1.00 0.00 C ATOM 299 C ALA A 23 -12.091 9.486 18.176 1.00 0.00 C ATOM 300 O ALA A 23 -12.717 9.353 19.225 1.00 0.00 O ATOM 301 CB ALA A 23 -13.296 8.465 16.220 1.00 0.00 C ATOM 0 H ALA A 23 -11.658 9.980 15.131 1.00 0.00 H new ATOM 0 HA ALA A 23 -13.696 10.372 17.064 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -13.953 7.938 16.912 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -13.841 8.692 15.304 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -12.438 7.836 15.985 1.00 0.00 H new ATOM 307 N CYS A 24 -10.760 9.421 18.114 1.00 0.00 N ATOM 308 CA CYS A 24 -9.959 9.185 19.305 1.00 0.00 C ATOM 309 C CYS A 24 -9.192 10.444 19.738 1.00 0.00 C ATOM 310 O CYS A 24 -8.930 10.629 20.924 1.00 0.00 O ATOM 311 CB CYS A 24 -9.005 8.016 19.076 1.00 0.00 C ATOM 312 SG CYS A 24 -9.269 6.639 20.239 1.00 0.00 S ATOM 0 H CYS A 24 -10.221 9.528 17.255 1.00 0.00 H new ATOM 0 HA CYS A 24 -10.638 8.930 20.118 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -9.126 7.651 18.056 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -7.978 8.370 19.168 1.00 0.00 H new ATOM 317 N GLY A 25 -8.833 11.311 18.788 1.00 0.00 N ATOM 318 CA GLY A 25 -8.113 12.525 19.125 1.00 0.00 C ATOM 319 C GLY A 25 -6.852 12.710 18.305 1.00 0.00 C ATOM 320 O GLY A 25 -6.319 13.816 18.210 1.00 0.00 O ATOM 0 H GLY A 25 -9.029 11.191 17.794 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -8.768 13.383 18.974 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -7.852 12.505 20.183 1.00 0.00 H new ATOM 324 N GLY A 26 -6.381 11.626 17.710 1.00 0.00 N ATOM 325 CA GLY A 26 -5.183 11.668 16.895 1.00 0.00 C ATOM 326 C GLY A 26 -4.917 10.320 16.275 1.00 0.00 C ATOM 327 O GLY A 26 -5.800 9.464 16.300 1.00 0.00 O ATOM 0 H GLY A 26 -6.813 10.705 17.778 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -5.295 12.419 16.113 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -4.331 11.968 17.506 1.00 0.00 H new ATOM 331 N ILE A 27 -3.717 10.122 15.722 1.00 0.00 N ATOM 332 CA ILE A 27 -3.346 8.846 15.096 1.00 0.00 C ATOM 333 C ILE A 27 -3.275 7.706 16.135 1.00 0.00 C ATOM 334 O ILE A 27 -2.224 7.127 16.416 1.00 0.00 O ATOM 335 CB ILE A 27 -2.014 8.970 14.294 1.00 0.00 C ATOM 336 CG1 ILE A 27 -2.238 9.848 13.067 1.00 0.00 C ATOM 337 CG2 ILE A 27 -1.495 7.611 13.819 1.00 0.00 C ATOM 338 CD1 ILE A 27 -3.084 9.155 12.017 1.00 0.00 C ATOM 0 H ILE A 27 -2.983 10.830 15.694 1.00 0.00 H new ATOM 0 HA ILE A 27 -4.132 8.591 14.386 1.00 0.00 H new ATOM 0 HB ILE A 27 -1.275 9.408 14.965 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -2.724 10.776 13.369 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -1.275 10.119 12.635 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -0.566 7.749 13.266 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -1.312 6.970 14.681 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -2.237 7.144 13.171 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -3.217 9.818 11.162 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -2.586 8.241 11.694 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -4.058 8.908 12.440 1.00 0.00 H new ATOM 350 N ASP A 28 -4.436 7.346 16.650 1.00 0.00 N ATOM 351 CA ASP A 28 -4.572 6.239 17.557 1.00 0.00 C ATOM 352 C ASP A 28 -4.947 5.111 16.640 1.00 0.00 C ATOM 353 O ASP A 28 -6.111 4.752 16.520 1.00 0.00 O ATOM 354 CB ASP A 28 -5.663 6.501 18.593 1.00 0.00 C ATOM 355 CG ASP A 28 -5.207 7.430 19.691 1.00 0.00 C ATOM 356 OD1 ASP A 28 -4.200 7.113 20.353 1.00 0.00 O ATOM 357 OD2 ASP A 28 -5.858 8.472 19.900 1.00 0.00 O ATOM 0 H ASP A 28 -5.314 7.823 16.444 1.00 0.00 H new ATOM 0 HA ASP A 28 -3.672 6.042 18.140 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -6.534 6.929 18.098 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -5.979 5.554 19.031 1.00 0.00 H new ATOM 362 N LEU A 29 -3.940 4.647 15.921 1.00 0.00 N ATOM 363 CA LEU A 29 -4.066 3.651 14.888 1.00 0.00 C ATOM 364 C LEU A 29 -5.003 2.468 15.252 1.00 0.00 C ATOM 365 O LEU A 29 -5.820 2.084 14.415 1.00 0.00 O ATOM 366 CB LEU A 29 -2.624 3.320 14.434 1.00 0.00 C ATOM 367 CG LEU A 29 -2.360 2.151 13.495 1.00 0.00 C ATOM 368 CD1 LEU A 29 -0.953 2.260 12.946 1.00 0.00 C ATOM 369 CD2 LEU A 29 -2.470 0.849 14.212 1.00 0.00 C ATOM 0 H LEU A 29 -2.981 4.969 16.050 1.00 0.00 H new ATOM 0 HA LEU A 29 -4.613 4.025 14.022 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -2.224 4.214 13.956 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -2.034 3.149 15.335 1.00 0.00 H new ATOM 0 HG LEU A 29 -3.101 2.188 12.696 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -0.759 1.425 12.273 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -0.847 3.198 12.401 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -0.239 2.236 13.769 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -2.276 0.033 13.516 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -1.740 0.817 15.021 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -3.474 0.744 14.624 1.00 0.00 H new ATOM 381 N PRO A 30 -4.974 1.901 16.489 1.00 0.00 N ATOM 382 CA PRO A 30 -5.908 0.814 16.858 1.00 0.00 C ATOM 383 C PRO A 30 -7.357 1.300 16.949 1.00 0.00 C ATOM 384 O PRO A 30 -8.307 0.536 16.780 1.00 0.00 O ATOM 385 CB PRO A 30 -5.444 0.392 18.256 1.00 0.00 C ATOM 386 CG PRO A 30 -4.716 1.576 18.801 1.00 0.00 C ATOM 387 CD PRO A 30 -4.090 2.266 17.619 1.00 0.00 C ATOM 0 HA PRO A 30 -5.895 0.016 16.116 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -6.291 0.125 18.888 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -4.794 -0.482 18.208 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -5.398 2.245 19.325 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -3.956 1.269 19.519 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -4.048 3.346 17.762 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -3.068 1.927 17.453 1.00 0.00 H new ATOM 395 N CYS A 31 -7.493 2.574 17.266 1.00 0.00 N ATOM 396 CA CYS A 31 -8.781 3.226 17.453 1.00 0.00 C ATOM 397 C CYS A 31 -9.427 3.658 16.143 1.00 0.00 C ATOM 398 O CYS A 31 -10.625 3.456 15.937 1.00 0.00 O ATOM 399 CB CYS A 31 -8.555 4.459 18.315 1.00 0.00 C ATOM 400 SG CYS A 31 -10.043 5.168 19.077 1.00 0.00 S ATOM 0 H CYS A 31 -6.698 3.198 17.404 1.00 0.00 H new ATOM 0 HA CYS A 31 -9.456 2.510 17.921 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -7.850 4.203 19.106 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -8.081 5.226 17.703 1.00 0.00 H new ATOM 405 N VAL A 32 -8.649 4.303 15.279 1.00 0.00 N ATOM 406 CA VAL A 32 -9.184 4.811 14.008 1.00 0.00 C ATOM 407 C VAL A 32 -9.670 3.683 13.102 1.00 0.00 C ATOM 408 O VAL A 32 -10.574 3.891 12.302 1.00 0.00 O ATOM 409 CB VAL A 32 -8.169 5.723 13.253 1.00 0.00 C ATOM 410 CG1 VAL A 32 -7.051 6.140 14.181 1.00 0.00 C ATOM 411 CG2 VAL A 32 -7.646 5.098 11.970 1.00 0.00 C ATOM 0 H VAL A 32 -7.657 4.488 15.427 1.00 0.00 H new ATOM 0 HA VAL A 32 -10.043 5.428 14.271 1.00 0.00 H new ATOM 0 HB VAL A 32 -8.707 6.617 12.938 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -6.349 6.776 13.642 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -7.465 6.691 15.025 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -6.531 5.254 14.546 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -6.945 5.782 11.492 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -7.139 4.161 12.202 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -8.479 4.902 11.295 1.00 0.00 H new ATOM 421 N LEU A 33 -9.093 2.486 13.221 1.00 0.00 N ATOM 422 CA LEU A 33 -9.514 1.376 12.383 1.00 0.00 C ATOM 423 C LEU A 33 -10.881 0.825 12.791 1.00 0.00 C ATOM 424 O LEU A 33 -11.280 -0.254 12.362 1.00 0.00 O ATOM 425 CB LEU A 33 -8.479 0.268 12.397 1.00 0.00 C ATOM 426 CG LEU A 33 -8.200 -0.327 11.023 1.00 0.00 C ATOM 427 CD1 LEU A 33 -7.090 0.439 10.312 1.00 0.00 C ATOM 428 CD2 LEU A 33 -7.856 -1.789 11.161 1.00 0.00 C ATOM 0 H LEU A 33 -8.346 2.268 13.880 1.00 0.00 H new ATOM 0 HA LEU A 33 -9.607 1.765 11.369 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -7.549 0.657 12.810 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -8.817 -0.525 13.064 1.00 0.00 H new ATOM 0 HG LEU A 33 -9.097 -0.238 10.411 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -6.910 -0.006 9.333 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -7.388 1.480 10.188 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -6.177 0.391 10.906 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -7.657 -2.211 10.176 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -6.970 -1.897 11.787 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -8.691 -2.318 11.620 1.00 0.00 H new ATOM 440 N ALA A 34 -11.610 1.591 13.582 1.00 0.00 N ATOM 441 CA ALA A 34 -12.946 1.211 13.997 1.00 0.00 C ATOM 442 C ALA A 34 -13.943 2.031 13.194 1.00 0.00 C ATOM 443 O ALA A 34 -14.979 1.536 12.757 1.00 0.00 O ATOM 444 CB ALA A 34 -13.139 1.441 15.487 1.00 0.00 C ATOM 0 H ALA A 34 -11.295 2.488 13.952 1.00 0.00 H new ATOM 0 HA ALA A 34 -13.101 0.148 13.812 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -14.149 1.148 15.773 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -12.417 0.844 16.044 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -12.989 2.496 15.715 1.00 0.00 H new ATOM 450 N ALA A 35 -13.587 3.292 12.986 1.00 0.00 N ATOM 451 CA ALA A 35 -14.406 4.214 12.217 1.00 0.00 C ATOM 452 C ALA A 35 -13.940 4.244 10.774 1.00 0.00 C ATOM 453 O ALA A 35 -14.750 4.292 9.848 1.00 0.00 O ATOM 454 CB ALA A 35 -14.331 5.604 12.815 1.00 0.00 C ATOM 0 H ALA A 35 -12.725 3.702 13.345 1.00 0.00 H new ATOM 0 HA ALA A 35 -15.441 3.873 12.248 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -14.949 6.286 12.230 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -14.693 5.578 13.843 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -13.297 5.950 12.803 1.00 0.00 H new ATOM 460 N LEU A 36 -12.624 4.204 10.589 1.00 0.00 N ATOM 461 CA LEU A 36 -12.047 4.214 9.264 1.00 0.00 C ATOM 462 C LEU A 36 -12.254 2.890 8.578 1.00 0.00 C ATOM 463 O LEU A 36 -12.197 2.803 7.360 1.00 0.00 O ATOM 464 CB LEU A 36 -10.542 4.469 9.292 1.00 0.00 C ATOM 465 CG LEU A 36 -9.891 4.214 7.936 1.00 0.00 C ATOM 466 CD1 LEU A 36 -10.236 5.322 6.991 1.00 0.00 C ATOM 467 CD2 LEU A 36 -8.401 4.046 8.007 1.00 0.00 C ATOM 0 H LEU A 36 -11.942 4.164 11.347 1.00 0.00 H new ATOM 0 HA LEU A 36 -12.549 5.019 8.728 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -10.355 5.499 9.595 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -10.080 3.827 10.042 1.00 0.00 H new ATOM 0 HG LEU A 36 -10.290 3.267 7.573 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -9.768 5.135 6.024 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -11.318 5.371 6.867 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -9.873 6.268 7.392 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -8.007 3.868 7.006 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -7.952 4.950 8.418 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -8.161 3.198 8.648 1.00 0.00 H new ATOM 479 N LYS A 37 -12.446 1.835 9.340 1.00 0.00 N ATOM 480 CA LYS A 37 -12.593 0.543 8.707 1.00 0.00 C ATOM 481 C LYS A 37 -13.870 0.493 7.863 1.00 0.00 C ATOM 482 O LYS A 37 -14.055 -0.418 7.056 1.00 0.00 O ATOM 483 CB LYS A 37 -12.569 -0.602 9.722 1.00 0.00 C ATOM 484 CG LYS A 37 -11.941 -1.884 9.180 1.00 0.00 C ATOM 485 CD LYS A 37 -11.780 -2.944 10.262 1.00 0.00 C ATOM 486 CE LYS A 37 -13.111 -3.586 10.626 1.00 0.00 C ATOM 487 NZ LYS A 37 -13.763 -4.237 9.453 1.00 0.00 N ATOM 0 H LYS A 37 -12.502 1.841 10.358 1.00 0.00 H new ATOM 0 HA LYS A 37 -11.735 0.408 8.048 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -12.017 -0.282 10.606 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -13.589 -0.814 10.043 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -12.561 -2.279 8.375 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -10.966 -1.656 8.749 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -11.088 -3.712 9.918 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -11.339 -2.492 11.151 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -12.952 -4.328 11.409 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -13.778 -2.828 11.036 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -14.450 -4.943 9.785 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -14.253 -3.517 8.885 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -13.040 -4.705 8.870 1.00 0.00 H new ATOM 501 N ALA A 38 -14.723 1.506 8.024 1.00 0.00 N ATOM 502 CA ALA A 38 -15.949 1.609 7.244 1.00 0.00 C ATOM 503 C ALA A 38 -15.614 2.108 5.842 1.00 0.00 C ATOM 504 O ALA A 38 -16.452 2.083 4.937 1.00 0.00 O ATOM 505 CB ALA A 38 -16.939 2.549 7.918 1.00 0.00 C ATOM 0 H ALA A 38 -14.583 2.266 8.690 1.00 0.00 H new ATOM 0 HA ALA A 38 -16.412 0.624 7.177 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -17.847 2.611 7.319 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -17.184 2.169 8.910 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -16.495 3.541 8.009 1.00 0.00 H new ATOM 511 N ALA A 39 -14.361 2.549 5.679 1.00 0.00 N ATOM 512 CA ALA A 39 -13.851 3.048 4.402 1.00 0.00 C ATOM 513 C ALA A 39 -13.908 1.949 3.355 1.00 0.00 C ATOM 514 O ALA A 39 -14.037 0.771 3.690 1.00 0.00 O ATOM 515 CB ALA A 39 -12.404 3.525 4.555 1.00 0.00 C ATOM 0 H ALA A 39 -13.673 2.569 6.432 1.00 0.00 H new ATOM 0 HA ALA A 39 -14.473 3.886 4.086 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -12.039 3.893 3.596 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -12.361 4.327 5.292 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -11.780 2.695 4.886 1.00 0.00 H new ATOM 521 N GLU A 40 -13.772 2.315 2.088 1.00 0.00 N ATOM 522 CA GLU A 40 -13.784 1.322 1.022 1.00 0.00 C ATOM 523 C GLU A 40 -12.429 0.615 0.922 1.00 0.00 C ATOM 524 O GLU A 40 -12.122 -0.040 -0.073 1.00 0.00 O ATOM 525 CB GLU A 40 -14.199 1.952 -0.313 1.00 0.00 C ATOM 526 CG GLU A 40 -13.573 3.304 -0.606 1.00 0.00 C ATOM 527 CD GLU A 40 -14.222 3.976 -1.797 1.00 0.00 C ATOM 528 OE1 GLU A 40 -15.175 3.397 -2.357 1.00 0.00 O ATOM 529 OE2 GLU A 40 -13.787 5.083 -2.169 1.00 0.00 O ATOM 0 H GLU A 40 -13.654 3.279 1.775 1.00 0.00 H new ATOM 0 HA GLU A 40 -14.530 0.566 1.267 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -13.938 1.265 -1.118 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -15.284 2.060 -0.325 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -13.667 3.946 0.270 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -12.507 3.178 -0.796 1.00 0.00 H new ATOM 536 N GLY A 41 -11.639 0.731 1.989 1.00 0.00 N ATOM 537 CA GLY A 41 -10.347 0.083 2.043 1.00 0.00 C ATOM 538 C GLY A 41 -9.184 1.032 1.852 1.00 0.00 C ATOM 539 O GLY A 41 -8.200 0.671 1.216 1.00 0.00 O ATOM 0 H GLY A 41 -11.878 1.269 2.822 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -10.241 -0.418 3.005 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -10.305 -0.689 1.275 1.00 0.00 H new ATOM 543 N CYS A 42 -9.242 2.230 2.428 1.00 0.00 N ATOM 544 CA CYS A 42 -8.124 3.142 2.287 1.00 0.00 C ATOM 545 C CYS A 42 -7.368 3.212 3.591 1.00 0.00 C ATOM 546 O CYS A 42 -6.553 4.105 3.822 1.00 0.00 O ATOM 547 CB CYS A 42 -8.555 4.529 1.821 1.00 0.00 C ATOM 548 SG CYS A 42 -7.701 5.069 0.294 1.00 0.00 S ATOM 0 H CYS A 42 -10.027 2.579 2.979 1.00 0.00 H new ATOM 0 HA CYS A 42 -7.468 2.754 1.508 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -9.631 4.530 1.648 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -8.359 5.250 2.615 1.00 0.00 H new ATOM 553 N ALA A 43 -7.627 2.214 4.426 1.00 0.00 N ATOM 554 CA ALA A 43 -6.962 2.077 5.704 1.00 0.00 C ATOM 555 C ALA A 43 -5.492 1.815 5.457 1.00 0.00 C ATOM 556 O ALA A 43 -4.630 2.188 6.251 1.00 0.00 O ATOM 557 CB ALA A 43 -7.577 0.940 6.475 1.00 0.00 C ATOM 0 H ALA A 43 -8.306 1.478 4.231 1.00 0.00 H new ATOM 0 HA ALA A 43 -7.075 2.990 6.289 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -7.075 0.839 7.437 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -8.636 1.142 6.638 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -7.467 0.015 5.909 1.00 0.00 H new ATOM 563 N SER A 44 -5.238 1.199 4.309 1.00 0.00 N ATOM 564 CA SER A 44 -3.902 0.899 3.842 1.00 0.00 C ATOM 565 C SER A 44 -3.080 2.175 3.806 1.00 0.00 C ATOM 566 O SER A 44 -1.894 2.175 4.100 1.00 0.00 O ATOM 567 CB SER A 44 -4.013 0.313 2.439 1.00 0.00 C ATOM 568 OG SER A 44 -5.158 0.833 1.775 1.00 0.00 O ATOM 0 H SER A 44 -5.971 0.891 3.670 1.00 0.00 H new ATOM 0 HA SER A 44 -3.414 0.188 4.508 1.00 0.00 H new ATOM 0 HB2 SER A 44 -3.115 0.548 1.868 1.00 0.00 H new ATOM 0 HB3 SER A 44 -4.079 -0.773 2.496 1.00 0.00 H new ATOM 0 HG SER A 44 -4.987 1.760 1.506 1.00 0.00 H new ATOM 574 N CYS A 45 -3.762 3.263 3.458 1.00 0.00 N ATOM 575 CA CYS A 45 -3.147 4.592 3.390 1.00 0.00 C ATOM 576 C CYS A 45 -2.818 5.089 4.776 1.00 0.00 C ATOM 577 O CYS A 45 -1.720 5.578 5.037 1.00 0.00 O ATOM 578 CB CYS A 45 -4.084 5.607 2.755 1.00 0.00 C ATOM 579 SG CYS A 45 -3.303 7.227 2.497 1.00 0.00 S ATOM 0 H CYS A 45 -4.753 3.252 3.215 1.00 0.00 H new ATOM 0 HA CYS A 45 -2.245 4.492 2.786 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -4.434 5.221 1.797 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -4.962 5.730 3.389 1.00 0.00 H new ATOM 584 N PHE A 46 -3.792 4.954 5.661 1.00 0.00 N ATOM 585 CA PHE A 46 -3.647 5.361 7.042 1.00 0.00 C ATOM 586 C PHE A 46 -2.420 4.679 7.623 1.00 0.00 C ATOM 587 O PHE A 46 -1.451 5.333 7.994 1.00 0.00 O ATOM 588 CB PHE A 46 -4.938 4.996 7.790 1.00 0.00 C ATOM 589 CG PHE A 46 -4.801 4.633 9.239 1.00 0.00 C ATOM 590 CD1 PHE A 46 -4.617 5.582 10.239 1.00 0.00 C ATOM 591 CD2 PHE A 46 -4.885 3.310 9.607 1.00 0.00 C ATOM 592 CE1 PHE A 46 -4.539 5.221 11.526 1.00 0.00 C ATOM 593 CE2 PHE A 46 -4.797 2.940 10.917 1.00 0.00 C ATOM 594 CZ PHE A 46 -4.626 3.892 11.883 1.00 0.00 C ATOM 0 H PHE A 46 -4.705 4.558 5.438 1.00 0.00 H new ATOM 0 HA PHE A 46 -3.499 6.437 7.136 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -5.624 5.839 7.715 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -5.405 4.158 7.273 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -4.536 6.626 9.973 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -5.023 2.554 8.848 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -4.407 5.975 12.288 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -4.862 1.897 11.190 1.00 0.00 H new ATOM 0 HZ PHE A 46 -4.559 3.604 12.922 1.00 0.00 H new ATOM 604 N CYS A 47 -2.454 3.359 7.658 1.00 0.00 N ATOM 605 CA CYS A 47 -1.340 2.578 8.171 1.00 0.00 C ATOM 606 C CYS A 47 -0.161 2.490 7.193 1.00 0.00 C ATOM 607 O CYS A 47 0.721 1.656 7.377 1.00 0.00 O ATOM 608 CB CYS A 47 -1.820 1.179 8.476 1.00 0.00 C ATOM 609 SG CYS A 47 -1.734 0.706 10.219 1.00 0.00 S ATOM 0 H CYS A 47 -3.245 2.802 7.336 1.00 0.00 H new ATOM 0 HA CYS A 47 -0.981 3.085 9.067 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -2.852 1.084 8.139 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -1.228 0.473 7.894 1.00 0.00 H new ATOM 614 N GLU A 48 -0.134 3.332 6.167 1.00 0.00 N ATOM 615 CA GLU A 48 0.964 3.305 5.202 1.00 0.00 C ATOM 616 C GLU A 48 2.149 4.078 5.766 1.00 0.00 C ATOM 617 O GLU A 48 3.303 3.660 5.652 1.00 0.00 O ATOM 618 CB GLU A 48 0.531 3.930 3.868 1.00 0.00 C ATOM 619 CG GLU A 48 1.507 3.713 2.723 1.00 0.00 C ATOM 620 CD GLU A 48 1.353 2.352 2.089 1.00 0.00 C ATOM 621 OE1 GLU A 48 0.279 2.090 1.508 1.00 0.00 O ATOM 622 OE2 GLU A 48 2.297 1.544 2.178 1.00 0.00 O ATOM 0 H GLU A 48 -0.849 4.035 5.981 1.00 0.00 H new ATOM 0 HA GLU A 48 1.247 2.268 5.022 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -0.438 3.518 3.586 1.00 0.00 H new ATOM 0 HB3 GLU A 48 0.392 5.001 4.012 1.00 0.00 H new ATOM 0 HG2 GLU A 48 1.354 4.483 1.967 1.00 0.00 H new ATOM 0 HG3 GLU A 48 2.527 3.827 3.091 1.00 0.00 H new ATOM 629 N ASP A 49 1.840 5.211 6.381 1.00 0.00 N ATOM 630 CA ASP A 49 2.851 6.070 6.983 1.00 0.00 C ATOM 631 C ASP A 49 3.325 5.497 8.311 1.00 0.00 C ATOM 632 O ASP A 49 4.464 5.711 8.723 1.00 0.00 O ATOM 633 CB ASP A 49 2.276 7.476 7.190 1.00 0.00 C ATOM 634 CG ASP A 49 3.195 8.380 7.978 1.00 0.00 C ATOM 635 OD1 ASP A 49 4.361 8.547 7.573 1.00 0.00 O ATOM 636 OD2 ASP A 49 2.745 8.939 8.996 1.00 0.00 O ATOM 0 H ASP A 49 0.886 5.560 6.477 1.00 0.00 H new ATOM 0 HA ASP A 49 3.707 6.125 6.311 1.00 0.00 H new ATOM 0 HB2 ASP A 49 2.077 7.928 6.218 1.00 0.00 H new ATOM 0 HB3 ASP A 49 1.320 7.399 7.708 1.00 0.00 H new ATOM 641 N HIS A 50 2.440 4.778 8.984 1.00 0.00 N ATOM 642 CA HIS A 50 2.769 4.191 10.275 1.00 0.00 C ATOM 643 C HIS A 50 2.345 2.724 10.367 1.00 0.00 C ATOM 644 O HIS A 50 1.479 2.356 11.157 1.00 0.00 O ATOM 645 CB HIS A 50 2.140 5.020 11.402 1.00 0.00 C ATOM 646 CG HIS A 50 0.737 5.463 11.125 1.00 0.00 C ATOM 647 ND1 HIS A 50 -0.337 4.608 11.125 1.00 0.00 N ATOM 648 CD2 HIS A 50 0.242 6.685 10.823 1.00 0.00 C ATOM 649 CE1 HIS A 50 -1.429 5.281 10.842 1.00 0.00 C ATOM 650 NE2 HIS A 50 -1.112 6.547 10.648 1.00 0.00 N ATOM 0 H HIS A 50 1.492 4.587 8.660 1.00 0.00 H new ATOM 0 HA HIS A 50 3.853 4.209 10.384 1.00 0.00 H new ATOM 0 HB2 HIS A 50 2.149 4.432 12.320 1.00 0.00 H new ATOM 0 HB3 HIS A 50 2.759 5.899 11.580 1.00 0.00 H new ATOM 0 HD2 HIS A 50 0.808 7.601 10.736 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -2.424 4.866 10.778 1.00 0.00 H new ATOM 0 HE2 HIS A 50 -1.762 7.295 10.409 1.00 0.00 H new ATOM 659 N CYS A 51 2.990 1.890 9.572 1.00 0.00 N ATOM 660 CA CYS A 51 2.725 0.453 9.568 1.00 0.00 C ATOM 661 C CYS A 51 3.515 -0.221 10.689 1.00 0.00 C ATOM 662 O CYS A 51 4.554 -0.844 10.454 1.00 0.00 O ATOM 663 CB CYS A 51 3.099 -0.163 8.210 1.00 0.00 C ATOM 664 SG CYS A 51 2.902 -1.976 8.126 1.00 0.00 S ATOM 0 H CYS A 51 3.710 2.183 8.912 1.00 0.00 H new ATOM 0 HA CYS A 51 1.660 0.293 9.734 1.00 0.00 H new ATOM 0 HB2 CYS A 51 2.483 0.294 7.435 1.00 0.00 H new ATOM 0 HB3 CYS A 51 4.135 0.089 7.983 1.00 0.00 H new ATOM 669 N HIS A 52 3.026 -0.071 11.915 1.00 0.00 N ATOM 670 CA HIS A 52 3.681 -0.644 13.087 1.00 0.00 C ATOM 671 C HIS A 52 2.714 -0.673 14.262 1.00 0.00 C ATOM 672 O HIS A 52 1.516 -0.435 14.094 1.00 0.00 O ATOM 673 CB HIS A 52 4.921 0.179 13.475 1.00 0.00 C ATOM 674 CG HIS A 52 4.600 1.557 13.985 1.00 0.00 C ATOM 675 ND1 HIS A 52 4.071 2.545 13.191 1.00 0.00 N ATOM 676 CD2 HIS A 52 4.707 2.094 15.226 1.00 0.00 C ATOM 677 CE1 HIS A 52 3.869 3.629 13.915 1.00 0.00 C ATOM 678 NE2 HIS A 52 4.243 3.385 15.156 1.00 0.00 N ATOM 0 H HIS A 52 2.172 0.446 12.125 1.00 0.00 H new ATOM 0 HA HIS A 52 3.991 -1.659 12.840 1.00 0.00 H new ATOM 0 HB2 HIS A 52 5.479 -0.361 14.240 1.00 0.00 H new ATOM 0 HB3 HIS A 52 5.574 0.266 12.607 1.00 0.00 H new ATOM 0 HD2 HIS A 52 5.087 1.598 16.107 1.00 0.00 H new ATOM 0 HE1 HIS A 52 3.464 4.562 13.552 1.00 0.00 H new ATOM 0 HE2 HIS A 52 4.196 4.044 15.933 1.00 0.00 H new ATOM 687 N GLY A 53 3.254 -0.929 15.448 1.00 0.00 N ATOM 688 CA GLY A 53 2.452 -0.949 16.655 1.00 0.00 C ATOM 689 C GLY A 53 1.348 -1.979 16.631 1.00 0.00 C ATOM 690 O GLY A 53 1.604 -3.181 16.711 1.00 0.00 O ATOM 0 H GLY A 53 4.244 -1.125 15.595 1.00 0.00 H new ATOM 0 HA2 GLY A 53 3.101 -1.144 17.509 1.00 0.00 H new ATOM 0 HA3 GLY A 53 2.014 0.037 16.806 1.00 0.00 H new ATOM 694 N VAL A 54 0.114 -1.509 16.540 1.00 0.00 N ATOM 695 CA VAL A 54 -1.028 -2.385 16.535 1.00 0.00 C ATOM 696 C VAL A 54 -1.581 -2.571 15.120 1.00 0.00 C ATOM 697 O VAL A 54 -2.623 -3.174 14.944 1.00 0.00 O ATOM 698 CB VAL A 54 -2.122 -1.811 17.452 1.00 0.00 C ATOM 699 CG1 VAL A 54 -2.918 -0.773 16.699 1.00 0.00 C ATOM 700 CG2 VAL A 54 -3.021 -2.905 18.009 1.00 0.00 C ATOM 0 H VAL A 54 -0.114 -0.517 16.468 1.00 0.00 H new ATOM 0 HA VAL A 54 -0.712 -3.361 16.904 1.00 0.00 H new ATOM 0 HB VAL A 54 -1.644 -1.336 18.308 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -3.693 -0.367 17.349 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -2.256 0.031 16.378 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -3.381 -1.233 15.826 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -3.781 -2.460 18.652 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -3.505 -3.432 17.187 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -2.422 -3.608 18.588 1.00 0.00 H new ATOM 710 N CYS A 55 -0.865 -2.080 14.111 1.00 0.00 N ATOM 711 CA CYS A 55 -1.295 -2.230 12.708 1.00 0.00 C ATOM 712 C CYS A 55 -1.258 -3.709 12.368 1.00 0.00 C ATOM 713 O CYS A 55 -1.941 -4.194 11.462 1.00 0.00 O ATOM 714 CB CYS A 55 -0.352 -1.466 11.782 1.00 0.00 C ATOM 715 SG CYS A 55 -1.028 -1.187 10.123 1.00 0.00 S ATOM 0 H CYS A 55 0.013 -1.575 14.230 1.00 0.00 H new ATOM 0 HA CYS A 55 -2.300 -1.829 12.578 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -0.114 -0.503 12.234 1.00 0.00 H new ATOM 0 HB3 CYS A 55 0.584 -2.018 11.695 1.00 0.00 H new ATOM 720 N LYS A 56 -0.464 -4.408 13.162 1.00 0.00 N ATOM 721 CA LYS A 56 -0.291 -5.839 13.056 1.00 0.00 C ATOM 722 C LYS A 56 -1.527 -6.540 13.619 1.00 0.00 C ATOM 723 O LYS A 56 -2.024 -7.509 13.047 1.00 0.00 O ATOM 724 CB LYS A 56 0.966 -6.233 13.832 1.00 0.00 C ATOM 725 CG LYS A 56 1.991 -6.996 13.002 1.00 0.00 C ATOM 726 CD LYS A 56 1.426 -8.300 12.458 1.00 0.00 C ATOM 727 CE LYS A 56 2.393 -8.981 11.497 1.00 0.00 C ATOM 728 NZ LYS A 56 3.726 -9.227 12.112 1.00 0.00 N ATOM 0 H LYS A 56 0.086 -3.985 13.910 1.00 0.00 H new ATOM 0 HA LYS A 56 -0.174 -6.139 12.015 1.00 0.00 H new ATOM 0 HB2 LYS A 56 1.433 -5.332 14.229 1.00 0.00 H new ATOM 0 HB3 LYS A 56 0.677 -6.845 14.686 1.00 0.00 H new ATOM 0 HG2 LYS A 56 2.324 -6.371 12.173 1.00 0.00 H new ATOM 0 HG3 LYS A 56 2.868 -7.208 13.614 1.00 0.00 H new ATOM 0 HD2 LYS A 56 1.203 -8.973 13.286 1.00 0.00 H new ATOM 0 HD3 LYS A 56 0.484 -8.102 11.946 1.00 0.00 H new ATOM 0 HE2 LYS A 56 1.967 -9.929 11.169 1.00 0.00 H new ATOM 0 HE3 LYS A 56 2.515 -8.361 10.609 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 4.308 -9.795 11.464 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 4.198 -8.318 12.294 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 3.605 -9.740 13.009 1.00 0.00 H new ATOM 742 N ASP A 57 -2.036 -6.001 14.727 1.00 0.00 N ATOM 743 CA ASP A 57 -3.244 -6.520 15.366 1.00 0.00 C ATOM 744 C ASP A 57 -4.453 -6.021 14.585 1.00 0.00 C ATOM 745 O ASP A 57 -5.513 -6.653 14.557 1.00 0.00 O ATOM 746 CB ASP A 57 -3.331 -6.034 16.813 1.00 0.00 C ATOM 747 CG ASP A 57 -3.590 -7.153 17.794 1.00 0.00 C ATOM 748 OD1 ASP A 57 -3.667 -8.319 17.367 1.00 0.00 O ATOM 749 OD2 ASP A 57 -3.711 -6.867 19.000 1.00 0.00 O ATOM 0 H ASP A 57 -1.626 -5.198 15.204 1.00 0.00 H new ATOM 0 HA ASP A 57 -3.218 -7.610 15.370 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -2.401 -5.532 17.079 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -4.127 -5.294 16.895 1.00 0.00 H new ATOM 754 N LEU A 58 -4.242 -4.881 13.931 1.00 0.00 N ATOM 755 CA LEU A 58 -5.219 -4.229 13.098 1.00 0.00 C ATOM 756 C LEU A 58 -5.608 -5.216 11.994 1.00 0.00 C ATOM 757 O LEU A 58 -6.785 -5.558 11.858 1.00 0.00 O ATOM 758 CB LEU A 58 -4.548 -2.960 12.561 1.00 0.00 C ATOM 759 CG LEU A 58 -5.183 -1.610 12.901 1.00 0.00 C ATOM 760 CD1 LEU A 58 -5.135 -1.369 14.392 1.00 0.00 C ATOM 761 CD2 LEU A 58 -4.461 -0.507 12.158 1.00 0.00 C ATOM 0 H LEU A 58 -3.355 -4.379 13.975 1.00 0.00 H new ATOM 0 HA LEU A 58 -6.132 -3.944 13.620 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -3.521 -2.946 12.925 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -4.500 -3.042 11.475 1.00 0.00 H new ATOM 0 HG LEU A 58 -6.228 -1.617 12.592 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -5.590 -0.405 14.620 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -5.682 -2.159 14.906 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -4.098 -1.369 14.727 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -4.915 0.454 12.402 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -3.411 -0.497 12.452 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -4.536 -0.682 11.085 1.00 0.00 H new ATOM 773 N HIS A 59 -4.587 -5.677 11.235 1.00 0.00 N ATOM 774 CA HIS A 59 -4.746 -6.668 10.150 1.00 0.00 C ATOM 775 C HIS A 59 -4.987 -5.953 8.867 1.00 0.00 C ATOM 776 O HIS A 59 -6.038 -6.052 8.234 1.00 0.00 O ATOM 777 CB HIS A 59 -5.834 -7.713 10.432 1.00 0.00 C ATOM 778 CG HIS A 59 -5.309 -8.917 11.152 1.00 0.00 C ATOM 779 ND1 HIS A 59 -4.503 -9.856 10.546 1.00 0.00 N ATOM 780 CD2 HIS A 59 -5.440 -9.313 12.440 1.00 0.00 C ATOM 781 CE1 HIS A 59 -4.154 -10.774 11.432 1.00 0.00 C ATOM 782 NE2 HIS A 59 -4.710 -10.468 12.590 1.00 0.00 N ATOM 0 H HIS A 59 -3.623 -5.368 11.361 1.00 0.00 H new ATOM 0 HA HIS A 59 -3.820 -7.238 10.082 1.00 0.00 H new ATOM 0 HB2 HIS A 59 -6.625 -7.256 11.026 1.00 0.00 H new ATOM 0 HB3 HIS A 59 -6.284 -8.026 9.490 1.00 0.00 H new ATOM 0 HD2 HIS A 59 -6.012 -8.814 13.208 1.00 0.00 H new ATOM 0 HE1 HIS A 59 -3.522 -11.629 11.241 1.00 0.00 H new ATOM 0 HE2 HIS A 59 -4.614 -11.001 13.454 1.00 0.00 H new ATOM 791 N LEU A 60 -3.997 -5.172 8.545 1.00 0.00 N ATOM 792 CA LEU A 60 -4.021 -4.329 7.406 1.00 0.00 C ATOM 793 C LEU A 60 -2.594 -4.213 6.846 1.00 0.00 C ATOM 794 O LEU A 60 -2.389 -4.247 5.632 1.00 0.00 O ATOM 795 CB LEU A 60 -4.634 -3.033 7.955 1.00 0.00 C ATOM 796 CG LEU A 60 -4.446 -1.727 7.223 1.00 0.00 C ATOM 797 CD1 LEU A 60 -5.159 -0.667 8.009 1.00 0.00 C ATOM 798 CD2 LEU A 60 -3.005 -1.373 7.166 1.00 0.00 C ATOM 0 H LEU A 60 -3.135 -5.109 9.086 1.00 0.00 H new ATOM 0 HA LEU A 60 -4.605 -4.676 6.554 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -5.707 -3.199 8.047 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -4.245 -2.895 8.964 1.00 0.00 H new ATOM 0 HG LEU A 60 -4.833 -1.810 6.208 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -5.045 0.295 7.509 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -6.218 -0.916 8.079 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -4.733 -0.608 9.011 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -2.883 -0.429 6.635 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -2.615 -1.273 8.179 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -2.458 -2.157 6.642 1.00 0.00 H new ATOM 810 N CYS A 61 -1.616 -4.092 7.751 1.00 0.00 N ATOM 811 CA CYS A 61 -0.206 -3.988 7.377 1.00 0.00 C ATOM 812 C CYS A 61 0.662 -4.424 8.550 1.00 0.00 C ATOM 813 O CYS A 61 0.586 -3.777 9.615 1.00 0.00 O ATOM 814 CB CYS A 61 0.149 -2.549 6.950 1.00 0.00 C ATOM 815 SG CYS A 61 1.876 -2.310 6.404 1.00 0.00 S ATOM 816 OXT CYS A 61 1.391 -5.424 8.406 1.00 0.00 O ATOM 0 H CYS A 61 -1.781 -4.064 8.757 1.00 0.00 H new ATOM 0 HA CYS A 61 -0.020 -4.642 6.525 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -0.517 -2.252 6.140 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -0.048 -1.879 7.787 1.00 0.00 H new