USER MOD reduce.3.24.130724 H: found=0, std=0, add=391, rem=0, adj=7 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+ -108:sc= -1.01 (180deg=-2.72!) USER MOD Single : A 6 SER OG : rot -92:sc= -3.3! USER MOD Single : A 9 LYS NZ :NH3+ -107:sc= -2.38! (180deg=-5.02!) USER MOD Single : A 10 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0226) USER MOD Single : A 37 LYS NZ :NH3+ 164:sc= -0.112 (180deg=-0.468) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 50 HIS : no HE2:sc= -4.42! C(o=-4.4!,f=-5.7!) USER MOD Single : A 52 HIS : no HD1:sc= -0.483 K(o=-0.48,f=-1.8) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 HIS : no HD1:sc= 0 X(o=0,f=-0.021) USER MOD ----------------------------------------------------------------- ATOM 37 N LYS A 4 -6.554 0.359 -1.826 1.00 0.00 N ATOM 38 CA LYS A 4 -7.669 0.939 -2.562 1.00 0.00 C ATOM 39 C LYS A 4 -7.342 2.403 -2.828 1.00 0.00 C ATOM 40 O LYS A 4 -8.065 3.132 -3.503 1.00 0.00 O ATOM 41 CB LYS A 4 -8.920 0.843 -1.686 1.00 0.00 C ATOM 42 CG LYS A 4 -10.224 1.221 -2.375 1.00 0.00 C ATOM 43 CD LYS A 4 -10.505 0.354 -3.588 1.00 0.00 C ATOM 44 CE LYS A 4 -11.817 0.757 -4.246 1.00 0.00 C ATOM 45 NZ LYS A 4 -12.982 0.507 -3.354 1.00 0.00 N ATOM 0 HA LYS A 4 -7.839 0.418 -3.504 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -9.007 -0.178 -1.315 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -8.786 1.488 -0.817 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -11.047 1.129 -1.666 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -10.182 2.267 -2.680 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -9.689 0.448 -4.305 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -10.549 -0.694 -3.290 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -11.782 1.814 -4.510 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -11.944 0.200 -5.175 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -13.527 -0.303 -3.713 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -12.645 0.299 -2.393 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -13.590 1.351 -3.332 1.00 0.00 H new ATOM 59 N CYS A 5 -6.241 2.799 -2.228 1.00 0.00 N ATOM 60 CA CYS A 5 -5.723 4.138 -2.268 1.00 0.00 C ATOM 61 C CYS A 5 -4.501 4.235 -3.189 1.00 0.00 C ATOM 62 O CYS A 5 -3.548 3.469 -3.042 1.00 0.00 O ATOM 63 CB CYS A 5 -5.321 4.456 -0.840 1.00 0.00 C ATOM 64 SG CYS A 5 -6.505 3.830 0.414 1.00 0.00 S ATOM 0 H CYS A 5 -5.662 2.165 -1.677 1.00 0.00 H new ATOM 0 HA CYS A 5 -6.465 4.835 -2.658 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.338 4.028 -0.644 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -5.226 5.536 -0.730 1.00 0.00 H new ATOM 69 N SER A 6 -4.516 5.187 -4.115 1.00 0.00 N ATOM 70 CA SER A 6 -3.398 5.387 -5.023 1.00 0.00 C ATOM 71 C SER A 6 -2.566 6.584 -4.580 1.00 0.00 C ATOM 72 O SER A 6 -2.765 7.096 -3.486 1.00 0.00 O ATOM 73 CB SER A 6 -3.896 5.565 -6.459 1.00 0.00 C ATOM 74 OG SER A 6 -4.914 6.549 -6.537 1.00 0.00 O ATOM 0 H SER A 6 -5.293 5.833 -4.255 1.00 0.00 H new ATOM 0 HA SER A 6 -2.763 4.502 -4.996 1.00 0.00 H new ATOM 0 HB2 SER A 6 -3.063 5.850 -7.102 1.00 0.00 H new ATOM 0 HB3 SER A 6 -4.277 4.615 -6.834 1.00 0.00 H new ATOM 0 HG SER A 6 -5.791 6.120 -6.447 1.00 0.00 H new ATOM 80 N VAL A 7 -1.636 7.011 -5.424 1.00 0.00 N ATOM 81 CA VAL A 7 -0.769 8.144 -5.108 1.00 0.00 C ATOM 82 C VAL A 7 -1.566 9.439 -4.930 1.00 0.00 C ATOM 83 O VAL A 7 -1.515 10.082 -3.882 1.00 0.00 O ATOM 84 CB VAL A 7 0.301 8.331 -6.209 1.00 0.00 C ATOM 85 CG1 VAL A 7 -0.317 8.333 -7.598 1.00 0.00 C ATOM 86 CG2 VAL A 7 1.110 9.597 -5.987 1.00 0.00 C ATOM 0 H VAL A 7 -1.461 6.590 -6.336 1.00 0.00 H new ATOM 0 HA VAL A 7 -0.277 7.921 -4.161 1.00 0.00 H new ATOM 0 HB VAL A 7 0.977 7.478 -6.143 1.00 0.00 H new ATOM 0 HG11 VAL A 7 0.466 8.467 -8.344 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -0.826 7.385 -7.771 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -1.035 9.149 -7.675 1.00 0.00 H new ATOM 0 HG21 VAL A 7 1.853 9.698 -6.778 1.00 0.00 H new ATOM 0 HG22 VAL A 7 0.445 10.461 -6.001 1.00 0.00 H new ATOM 0 HG23 VAL A 7 1.614 9.542 -5.022 1.00 0.00 H new ATOM 96 N LEU A 8 -2.286 9.814 -5.970 1.00 0.00 N ATOM 97 CA LEU A 8 -3.096 11.033 -5.967 1.00 0.00 C ATOM 98 C LEU A 8 -4.322 10.884 -5.073 1.00 0.00 C ATOM 99 O LEU A 8 -4.856 11.868 -4.571 1.00 0.00 O ATOM 100 CB LEU A 8 -3.496 11.389 -7.404 1.00 0.00 C ATOM 101 CG LEU A 8 -4.277 10.315 -8.170 1.00 0.00 C ATOM 102 CD1 LEU A 8 -5.775 10.510 -7.997 1.00 0.00 C ATOM 103 CD2 LEU A 8 -3.905 10.329 -9.648 1.00 0.00 C ATOM 0 H LEU A 8 -2.331 9.288 -6.843 1.00 0.00 H new ATOM 0 HA LEU A 8 -2.500 11.847 -5.556 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -4.097 12.298 -7.378 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -2.591 11.621 -7.965 1.00 0.00 H new ATOM 0 HG LEU A 8 -4.008 9.343 -7.757 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -6.309 9.737 -8.549 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -6.031 10.443 -6.940 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -6.061 11.490 -8.378 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -4.471 9.559 -10.173 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -4.140 11.305 -10.073 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -2.838 10.133 -9.757 1.00 0.00 H new ATOM 115 N LYS A 9 -4.765 9.653 -4.867 1.00 0.00 N ATOM 116 CA LYS A 9 -5.894 9.387 -4.047 1.00 0.00 C ATOM 117 C LYS A 9 -5.453 9.262 -2.581 1.00 0.00 C ATOM 118 O LYS A 9 -6.275 9.231 -1.663 1.00 0.00 O ATOM 119 CB LYS A 9 -6.544 8.139 -4.618 1.00 0.00 C ATOM 120 CG LYS A 9 -7.157 7.226 -3.606 1.00 0.00 C ATOM 121 CD LYS A 9 -7.954 6.086 -4.246 1.00 0.00 C ATOM 122 CE LYS A 9 -9.189 6.580 -4.999 1.00 0.00 C ATOM 123 NZ LYS A 9 -8.851 7.211 -6.307 1.00 0.00 N ATOM 0 H LYS A 9 -4.337 8.821 -5.274 1.00 0.00 H new ATOM 0 HA LYS A 9 -6.629 10.192 -4.048 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -7.315 8.441 -5.327 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -5.795 7.582 -5.181 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -6.371 6.807 -2.978 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -7.814 7.802 -2.954 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -7.309 5.539 -4.933 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -8.263 5.384 -3.471 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -9.865 5.742 -5.168 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -9.723 7.301 -4.380 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -8.974 8.241 -6.238 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -7.863 6.996 -6.551 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -9.480 6.836 -7.046 1.00 0.00 H new ATOM 137 N LYS A 10 -4.135 9.265 -2.375 1.00 0.00 N ATOM 138 CA LYS A 10 -3.549 9.221 -1.037 1.00 0.00 C ATOM 139 C LYS A 10 -3.733 10.586 -0.387 1.00 0.00 C ATOM 140 O LYS A 10 -3.536 10.776 0.813 1.00 0.00 O ATOM 141 CB LYS A 10 -2.059 8.875 -1.133 1.00 0.00 C ATOM 142 CG LYS A 10 -1.356 8.738 0.209 1.00 0.00 C ATOM 143 CD LYS A 10 0.087 8.288 0.042 1.00 0.00 C ATOM 144 CE LYS A 10 0.773 8.078 1.386 1.00 0.00 C ATOM 145 NZ LYS A 10 0.970 9.355 2.114 1.00 0.00 N ATOM 0 H LYS A 10 -3.448 9.298 -3.128 1.00 0.00 H new ATOM 0 HA LYS A 10 -4.040 8.456 -0.435 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.951 7.940 -1.683 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.556 9.647 -1.715 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.381 9.694 0.733 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -1.892 8.020 0.830 1.00 0.00 H new ATOM 0 HD2 LYS A 10 0.115 7.360 -0.529 1.00 0.00 H new ATOM 0 HD3 LYS A 10 0.636 9.033 -0.534 1.00 0.00 H new ATOM 0 HE2 LYS A 10 0.175 7.401 1.996 1.00 0.00 H new ATOM 0 HE3 LYS A 10 1.739 7.597 1.229 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 1.514 9.179 2.983 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 1.489 10.023 1.509 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 0.045 9.760 2.361 1.00 0.00 H new ATOM 159 N VAL A 11 -4.136 11.533 -1.217 1.00 0.00 N ATOM 160 CA VAL A 11 -4.390 12.891 -0.794 1.00 0.00 C ATOM 161 C VAL A 11 -5.789 12.966 -0.184 1.00 0.00 C ATOM 162 O VAL A 11 -6.081 13.813 0.659 1.00 0.00 O ATOM 163 CB VAL A 11 -4.259 13.845 -2.013 1.00 0.00 C ATOM 164 CG1 VAL A 11 -5.608 14.297 -2.559 1.00 0.00 C ATOM 165 CG2 VAL A 11 -3.379 15.033 -1.678 1.00 0.00 C ATOM 0 H VAL A 11 -4.296 11.375 -2.212 1.00 0.00 H new ATOM 0 HA VAL A 11 -3.663 13.198 -0.042 1.00 0.00 H new ATOM 0 HB VAL A 11 -3.781 13.273 -2.808 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -5.452 14.961 -3.409 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -6.181 13.427 -2.879 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -6.157 14.827 -1.780 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -3.303 15.686 -2.547 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -3.815 15.586 -0.846 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -2.385 14.683 -1.399 1.00 0.00 H new ATOM 175 N ALA A 12 -6.646 12.060 -0.650 1.00 0.00 N ATOM 176 CA ALA A 12 -8.032 11.989 -0.208 1.00 0.00 C ATOM 177 C ALA A 12 -8.260 10.994 0.934 1.00 0.00 C ATOM 178 O ALA A 12 -9.310 11.037 1.576 1.00 0.00 O ATOM 179 CB ALA A 12 -8.933 11.640 -1.381 1.00 0.00 C ATOM 0 H ALA A 12 -6.397 11.356 -1.344 1.00 0.00 H new ATOM 0 HA ALA A 12 -8.281 12.975 0.184 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -9.968 11.589 -1.042 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -8.841 12.406 -2.151 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -8.638 10.675 -1.792 1.00 0.00 H new ATOM 185 N CYS A 13 -7.308 10.093 1.205 1.00 0.00 N ATOM 186 CA CYS A 13 -7.507 9.132 2.297 1.00 0.00 C ATOM 187 C CYS A 13 -7.454 9.835 3.634 1.00 0.00 C ATOM 188 O CYS A 13 -7.988 9.337 4.622 1.00 0.00 O ATOM 189 CB CYS A 13 -6.493 7.983 2.301 1.00 0.00 C ATOM 190 SG CYS A 13 -4.744 8.493 2.313 1.00 0.00 S ATOM 0 H CYS A 13 -6.423 10.009 0.704 1.00 0.00 H new ATOM 0 HA CYS A 13 -8.491 8.695 2.127 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -6.679 7.359 3.175 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -6.668 7.362 1.422 1.00 0.00 H new ATOM 195 N ALA A 14 -6.817 10.996 3.661 1.00 0.00 N ATOM 196 CA ALA A 14 -6.711 11.764 4.881 1.00 0.00 C ATOM 197 C ALA A 14 -8.082 12.218 5.329 1.00 0.00 C ATOM 198 O ALA A 14 -8.415 12.098 6.491 1.00 0.00 O ATOM 199 CB ALA A 14 -5.794 12.958 4.689 1.00 0.00 C ATOM 0 H ALA A 14 -6.368 11.422 2.850 1.00 0.00 H new ATOM 0 HA ALA A 14 -6.280 11.127 5.654 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -5.730 13.521 5.620 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.800 12.612 4.405 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -6.193 13.600 3.904 1.00 0.00 H new ATOM 205 N ALA A 15 -8.882 12.708 4.389 1.00 0.00 N ATOM 206 CA ALA A 15 -10.238 13.154 4.693 1.00 0.00 C ATOM 207 C ALA A 15 -11.062 12.000 5.247 1.00 0.00 C ATOM 208 O ALA A 15 -11.978 12.199 6.047 1.00 0.00 O ATOM 209 CB ALA A 15 -10.900 13.718 3.446 1.00 0.00 C ATOM 0 H ALA A 15 -8.616 12.807 3.409 1.00 0.00 H new ATOM 0 HA ALA A 15 -10.184 13.940 5.447 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -11.911 14.047 3.688 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -10.321 14.565 3.078 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -10.943 12.947 2.677 1.00 0.00 H new ATOM 215 N ALA A 16 -10.718 10.796 4.808 1.00 0.00 N ATOM 216 CA ALA A 16 -11.401 9.590 5.237 1.00 0.00 C ATOM 217 C ALA A 16 -11.009 9.191 6.657 1.00 0.00 C ATOM 218 O ALA A 16 -11.873 9.018 7.511 1.00 0.00 O ATOM 219 CB ALA A 16 -11.113 8.453 4.268 1.00 0.00 C ATOM 0 H ALA A 16 -9.959 10.632 4.146 1.00 0.00 H new ATOM 0 HA ALA A 16 -12.471 9.797 5.240 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -11.630 7.553 4.599 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -11.462 8.726 3.272 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -10.040 8.264 4.237 1.00 0.00 H new ATOM 225 N ILE A 17 -9.709 9.022 6.918 1.00 0.00 N ATOM 226 CA ILE A 17 -9.280 8.618 8.238 1.00 0.00 C ATOM 227 C ILE A 17 -9.276 9.769 9.253 1.00 0.00 C ATOM 228 O ILE A 17 -9.412 9.528 10.452 1.00 0.00 O ATOM 229 CB ILE A 17 -7.930 7.837 8.234 1.00 0.00 C ATOM 230 CG1 ILE A 17 -7.305 7.845 9.609 1.00 0.00 C ATOM 231 CG2 ILE A 17 -6.885 8.328 7.257 1.00 0.00 C ATOM 232 CD1 ILE A 17 -6.205 8.882 9.741 1.00 0.00 C ATOM 0 H ILE A 17 -8.958 9.158 6.241 1.00 0.00 H new ATOM 0 HA ILE A 17 -10.040 7.914 8.576 1.00 0.00 H new ATOM 0 HB ILE A 17 -8.218 6.836 7.912 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -8.076 8.041 10.354 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -6.897 6.858 9.825 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -5.990 7.712 7.342 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -7.276 8.262 6.242 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -6.635 9.365 7.482 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -5.790 8.846 10.748 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -5.418 8.672 9.016 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -6.616 9.874 9.554 1.00 0.00 H new ATOM 244 N ALA A 18 -9.144 11.003 8.790 1.00 0.00 N ATOM 245 CA ALA A 18 -9.148 12.167 9.688 1.00 0.00 C ATOM 246 C ALA A 18 -10.366 12.150 10.605 1.00 0.00 C ATOM 247 O ALA A 18 -10.273 12.507 11.777 1.00 0.00 O ATOM 248 CB ALA A 18 -9.113 13.464 8.901 1.00 0.00 C ATOM 0 H ALA A 18 -9.033 11.232 7.802 1.00 0.00 H new ATOM 0 HA ALA A 18 -8.249 12.107 10.302 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -9.117 14.308 9.591 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -8.209 13.496 8.293 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -9.988 13.520 8.254 1.00 0.00 H new ATOM 254 N GLY A 19 -11.500 11.713 10.071 1.00 0.00 N ATOM 255 CA GLY A 19 -12.713 11.635 10.862 1.00 0.00 C ATOM 256 C GLY A 19 -12.643 10.525 11.892 1.00 0.00 C ATOM 257 O GLY A 19 -13.284 10.593 12.942 1.00 0.00 O ATOM 0 H GLY A 19 -11.601 11.411 9.102 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -12.881 12.587 11.365 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -13.566 11.467 10.204 1.00 0.00 H new ATOM 261 N ALA A 20 -11.853 9.499 11.593 1.00 0.00 N ATOM 262 CA ALA A 20 -11.687 8.374 12.495 1.00 0.00 C ATOM 263 C ALA A 20 -10.657 8.669 13.563 1.00 0.00 C ATOM 264 O ALA A 20 -10.820 8.256 14.708 1.00 0.00 O ATOM 265 CB ALA A 20 -11.299 7.135 11.728 1.00 0.00 C ATOM 0 H ALA A 20 -11.317 9.427 10.728 1.00 0.00 H new ATOM 0 HA ALA A 20 -12.644 8.202 12.988 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -11.179 6.301 12.420 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -12.078 6.896 11.004 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -10.359 7.311 11.205 1.00 0.00 H new ATOM 271 N VAL A 21 -9.606 9.396 13.211 1.00 0.00 N ATOM 272 CA VAL A 21 -8.609 9.740 14.206 1.00 0.00 C ATOM 273 C VAL A 21 -9.226 10.723 15.159 1.00 0.00 C ATOM 274 O VAL A 21 -9.020 10.647 16.354 1.00 0.00 O ATOM 275 CB VAL A 21 -7.312 10.330 13.638 1.00 0.00 C ATOM 276 CG1 VAL A 21 -6.626 9.342 12.728 1.00 0.00 C ATOM 277 CG2 VAL A 21 -7.532 11.651 12.935 1.00 0.00 C ATOM 0 H VAL A 21 -9.426 9.749 12.271 1.00 0.00 H new ATOM 0 HA VAL A 21 -8.316 8.811 14.695 1.00 0.00 H new ATOM 0 HB VAL A 21 -6.659 10.532 14.487 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -5.709 9.783 12.337 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -6.384 8.439 13.288 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -7.288 9.089 11.900 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -6.581 12.023 12.553 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -8.226 11.511 12.106 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -7.947 12.373 13.638 1.00 0.00 H new ATOM 287 N ALA A 22 -10.023 11.617 14.591 1.00 0.00 N ATOM 288 CA ALA A 22 -10.754 12.623 15.349 1.00 0.00 C ATOM 289 C ALA A 22 -11.633 11.953 16.394 1.00 0.00 C ATOM 290 O ALA A 22 -11.962 12.547 17.417 1.00 0.00 O ATOM 291 CB ALA A 22 -11.608 13.473 14.422 1.00 0.00 C ATOM 0 H ALA A 22 -10.182 11.665 13.585 1.00 0.00 H new ATOM 0 HA ALA A 22 -10.033 13.270 15.850 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -12.147 14.219 15.006 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -10.968 13.974 13.695 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -12.322 12.836 13.899 1.00 0.00 H new ATOM 297 N ALA A 23 -11.998 10.695 16.132 1.00 0.00 N ATOM 298 CA ALA A 23 -12.815 9.934 17.060 1.00 0.00 C ATOM 299 C ALA A 23 -12.029 9.648 18.334 1.00 0.00 C ATOM 300 O ALA A 23 -12.603 9.524 19.416 1.00 0.00 O ATOM 301 CB ALA A 23 -13.287 8.635 16.418 1.00 0.00 C ATOM 0 H ALA A 23 -11.738 10.190 15.285 1.00 0.00 H new ATOM 0 HA ALA A 23 -13.695 10.524 17.317 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -13.898 8.079 17.129 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -13.878 8.862 15.531 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -12.423 8.034 16.134 1.00 0.00 H new ATOM 307 N CYS A 24 -10.706 9.550 18.200 1.00 0.00 N ATOM 308 CA CYS A 24 -9.837 9.288 19.340 1.00 0.00 C ATOM 309 C CYS A 24 -9.064 10.549 19.746 1.00 0.00 C ATOM 310 O CYS A 24 -9.025 10.908 20.921 1.00 0.00 O ATOM 311 CB CYS A 24 -8.864 8.156 19.008 1.00 0.00 C ATOM 312 SG CYS A 24 -8.951 6.742 20.153 1.00 0.00 S ATOM 0 H CYS A 24 -10.216 9.649 17.311 1.00 0.00 H new ATOM 0 HA CYS A 24 -10.461 8.988 20.182 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -9.065 7.804 17.996 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -7.848 8.551 19.012 1.00 0.00 H new ATOM 317 N GLY A 25 -8.452 11.211 18.767 1.00 0.00 N ATOM 318 CA GLY A 25 -7.689 12.415 19.029 1.00 0.00 C ATOM 319 C GLY A 25 -6.612 12.649 17.983 1.00 0.00 C ATOM 320 O GLY A 25 -6.252 13.789 17.688 1.00 0.00 O ATOM 0 H GLY A 25 -8.473 10.929 17.787 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -8.362 13.272 19.053 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -7.228 12.344 20.014 1.00 0.00 H new ATOM 324 N GLY A 26 -6.107 11.560 17.418 1.00 0.00 N ATOM 325 CA GLY A 26 -5.075 11.634 16.399 1.00 0.00 C ATOM 326 C GLY A 26 -4.825 10.270 15.791 1.00 0.00 C ATOM 327 O GLY A 26 -5.680 9.392 15.909 1.00 0.00 O ATOM 0 H GLY A 26 -6.399 10.611 17.652 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -5.375 12.335 15.620 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -4.153 12.018 16.835 1.00 0.00 H new ATOM 331 N ILE A 27 -3.669 10.083 15.141 1.00 0.00 N ATOM 332 CA ILE A 27 -3.331 8.798 14.512 1.00 0.00 C ATOM 333 C ILE A 27 -3.146 7.679 15.553 1.00 0.00 C ATOM 334 O ILE A 27 -2.036 7.232 15.860 1.00 0.00 O ATOM 335 CB ILE A 27 -2.078 8.902 13.592 1.00 0.00 C ATOM 336 CG1 ILE A 27 -2.410 9.731 12.360 1.00 0.00 C ATOM 337 CG2 ILE A 27 -1.611 7.522 13.134 1.00 0.00 C ATOM 338 CD1 ILE A 27 -3.222 8.955 11.350 1.00 0.00 C ATOM 0 H ILE A 27 -2.953 10.802 15.037 1.00 0.00 H new ATOM 0 HA ILE A 27 -4.182 8.536 13.883 1.00 0.00 H new ATOM 0 HB ILE A 27 -1.282 9.374 14.168 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -2.963 10.621 12.661 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -1.486 10.073 11.895 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -0.735 7.628 12.494 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -1.353 6.918 14.004 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -2.411 7.034 12.577 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -3.434 9.589 10.489 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -2.659 8.079 11.026 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -4.160 8.636 11.805 1.00 0.00 H new ATOM 350 N ASP A 28 -4.266 7.197 16.043 1.00 0.00 N ATOM 351 CA ASP A 28 -4.306 6.093 16.964 1.00 0.00 C ATOM 352 C ASP A 28 -4.771 4.940 16.116 1.00 0.00 C ATOM 353 O ASP A 28 -5.956 4.642 16.069 1.00 0.00 O ATOM 354 CB ASP A 28 -5.285 6.363 18.105 1.00 0.00 C ATOM 355 CG ASP A 28 -4.688 7.221 19.194 1.00 0.00 C ATOM 356 OD1 ASP A 28 -4.279 8.359 18.902 1.00 0.00 O ATOM 357 OD2 ASP A 28 -4.625 6.754 20.347 1.00 0.00 O ATOM 0 H ASP A 28 -5.186 7.569 15.807 1.00 0.00 H new ATOM 0 HA ASP A 28 -3.344 5.907 17.441 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -6.173 6.854 17.708 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -5.609 5.414 18.532 1.00 0.00 H new ATOM 362 N LEU A 29 -3.837 4.383 15.357 1.00 0.00 N ATOM 363 CA LEU A 29 -4.124 3.347 14.388 1.00 0.00 C ATOM 364 C LEU A 29 -5.120 2.258 14.831 1.00 0.00 C ATOM 365 O LEU A 29 -5.991 1.905 14.039 1.00 0.00 O ATOM 366 CB LEU A 29 -2.830 2.768 13.766 1.00 0.00 C ATOM 367 CG LEU A 29 -1.652 2.430 14.698 1.00 0.00 C ATOM 368 CD1 LEU A 29 -0.586 1.661 13.928 1.00 0.00 C ATOM 369 CD2 LEU A 29 -1.017 3.683 15.287 1.00 0.00 C ATOM 0 H LEU A 29 -2.852 4.643 15.401 1.00 0.00 H new ATOM 0 HA LEU A 29 -4.673 3.864 13.601 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -3.099 1.858 13.229 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -2.471 3.482 13.024 1.00 0.00 H new ATOM 0 HG LEU A 29 -2.048 1.825 15.514 1.00 0.00 H new ATOM 0 HD11 LEU A 29 0.244 1.425 14.593 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -1.013 0.737 13.539 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -0.225 2.270 13.099 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -0.190 3.400 15.938 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -0.644 4.315 14.481 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -1.762 4.232 15.864 1.00 0.00 H new ATOM 381 N PRO A 30 -5.069 1.712 16.068 1.00 0.00 N ATOM 382 CA PRO A 30 -6.046 0.700 16.478 1.00 0.00 C ATOM 383 C PRO A 30 -7.428 1.308 16.729 1.00 0.00 C ATOM 384 O PRO A 30 -8.443 0.609 16.717 1.00 0.00 O ATOM 385 CB PRO A 30 -5.488 0.125 17.786 1.00 0.00 C ATOM 386 CG PRO A 30 -4.204 0.842 18.068 1.00 0.00 C ATOM 387 CD PRO A 30 -4.122 2.031 17.149 1.00 0.00 C ATOM 0 HA PRO A 30 -6.181 -0.052 15.701 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -6.196 0.267 18.602 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -5.318 -0.948 17.694 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -4.167 1.162 19.109 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -3.354 0.178 17.909 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -4.398 2.952 17.662 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -3.111 2.170 16.766 1.00 0.00 H new ATOM 395 N CYS A 31 -7.442 2.612 16.976 1.00 0.00 N ATOM 396 CA CYS A 31 -8.664 3.350 17.267 1.00 0.00 C ATOM 397 C CYS A 31 -9.342 3.878 16.008 1.00 0.00 C ATOM 398 O CYS A 31 -10.549 3.712 15.833 1.00 0.00 O ATOM 399 CB CYS A 31 -8.333 4.525 18.180 1.00 0.00 C ATOM 400 SG CYS A 31 -9.769 5.261 19.028 1.00 0.00 S ATOM 0 H CYS A 31 -6.602 3.190 16.980 1.00 0.00 H new ATOM 0 HA CYS A 31 -9.355 2.659 17.750 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -7.616 4.193 18.931 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -7.841 5.298 17.590 1.00 0.00 H new ATOM 405 N VAL A 32 -8.575 4.538 15.139 1.00 0.00 N ATOM 406 CA VAL A 32 -9.153 5.104 13.915 1.00 0.00 C ATOM 407 C VAL A 32 -9.663 3.992 13.017 1.00 0.00 C ATOM 408 O VAL A 32 -10.597 4.192 12.254 1.00 0.00 O ATOM 409 CB VAL A 32 -8.166 6.046 13.145 1.00 0.00 C ATOM 410 CG1 VAL A 32 -7.063 6.498 14.071 1.00 0.00 C ATOM 411 CG2 VAL A 32 -7.611 5.441 11.863 1.00 0.00 C ATOM 0 H VAL A 32 -7.573 4.693 15.253 1.00 0.00 H new ATOM 0 HA VAL A 32 -9.990 5.733 14.218 1.00 0.00 H new ATOM 0 HB VAL A 32 -8.742 6.912 12.819 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -6.380 7.153 13.530 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -7.494 7.039 14.913 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -6.518 5.629 14.439 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -6.936 6.153 11.387 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -7.067 4.526 12.098 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -8.432 5.210 11.184 1.00 0.00 H new ATOM 421 N LEU A 33 -9.075 2.806 13.125 1.00 0.00 N ATOM 422 CA LEU A 33 -9.505 1.690 12.319 1.00 0.00 C ATOM 423 C LEU A 33 -10.813 1.088 12.818 1.00 0.00 C ATOM 424 O LEU A 33 -11.239 0.041 12.343 1.00 0.00 O ATOM 425 CB LEU A 33 -8.430 0.630 12.279 1.00 0.00 C ATOM 426 CG LEU A 33 -8.121 0.134 10.880 1.00 0.00 C ATOM 427 CD1 LEU A 33 -6.714 0.521 10.493 1.00 0.00 C ATOM 428 CD2 LEU A 33 -8.321 -1.358 10.805 1.00 0.00 C ATOM 0 H LEU A 33 -8.304 2.602 13.761 1.00 0.00 H new ATOM 0 HA LEU A 33 -9.683 2.068 11.312 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -7.519 1.031 12.723 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -8.740 -0.214 12.895 1.00 0.00 H new ATOM 0 HG LEU A 33 -8.805 0.601 10.172 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -6.501 0.160 9.487 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -6.615 1.606 10.518 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -6.008 0.076 11.195 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -8.097 -1.705 9.796 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -7.656 -1.850 11.514 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -9.355 -1.599 11.050 1.00 0.00 H new ATOM 440 N ALA A 34 -11.473 1.753 13.748 1.00 0.00 N ATOM 441 CA ALA A 34 -12.749 1.267 14.238 1.00 0.00 C ATOM 442 C ALA A 34 -13.854 1.944 13.449 1.00 0.00 C ATOM 443 O ALA A 34 -14.946 1.404 13.272 1.00 0.00 O ATOM 444 CB ALA A 34 -12.904 1.526 15.728 1.00 0.00 C ATOM 0 H ALA A 34 -11.151 2.622 14.175 1.00 0.00 H new ATOM 0 HA ALA A 34 -12.805 0.187 14.099 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -13.870 1.150 16.064 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -12.108 1.016 16.271 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -12.845 2.597 15.919 1.00 0.00 H new ATOM 450 N ALA A 35 -13.537 3.133 12.959 1.00 0.00 N ATOM 451 CA ALA A 35 -14.457 3.921 12.160 1.00 0.00 C ATOM 452 C ALA A 35 -13.981 3.972 10.718 1.00 0.00 C ATOM 453 O ALA A 35 -14.772 3.862 9.782 1.00 0.00 O ATOM 454 CB ALA A 35 -14.551 5.324 12.719 1.00 0.00 C ATOM 0 H ALA A 35 -12.631 3.578 13.106 1.00 0.00 H new ATOM 0 HA ALA A 35 -15.442 3.456 12.192 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -15.243 5.911 12.115 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -14.912 5.283 13.747 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -13.566 5.791 12.698 1.00 0.00 H new ATOM 460 N LEU A 36 -12.671 4.135 10.559 1.00 0.00 N ATOM 461 CA LEU A 36 -12.048 4.199 9.251 1.00 0.00 C ATOM 462 C LEU A 36 -12.046 2.849 8.567 1.00 0.00 C ATOM 463 O LEU A 36 -11.837 2.755 7.363 1.00 0.00 O ATOM 464 CB LEU A 36 -10.586 4.639 9.361 1.00 0.00 C ATOM 465 CG LEU A 36 -9.814 4.434 8.067 1.00 0.00 C ATOM 466 CD1 LEU A 36 -10.204 5.482 7.086 1.00 0.00 C ATOM 467 CD2 LEU A 36 -8.324 4.418 8.250 1.00 0.00 C ATOM 0 H LEU A 36 -12.016 4.226 11.336 1.00 0.00 H new ATOM 0 HA LEU A 36 -12.631 4.917 8.674 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -10.547 5.692 9.640 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -10.101 4.080 10.161 1.00 0.00 H new ATOM 0 HG LEU A 36 -10.080 3.445 7.693 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -9.651 5.336 6.158 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -11.273 5.413 6.886 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -9.974 6.466 7.494 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -7.840 4.268 7.285 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -7.999 5.368 8.674 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -8.049 3.607 8.924 1.00 0.00 H new ATOM 479 N LYS A 37 -12.211 1.789 9.324 1.00 0.00 N ATOM 480 CA LYS A 37 -12.145 0.469 8.727 1.00 0.00 C ATOM 481 C LYS A 37 -13.186 0.308 7.616 1.00 0.00 C ATOM 482 O LYS A 37 -12.988 -0.461 6.676 1.00 0.00 O ATOM 483 CB LYS A 37 -12.319 -0.625 9.785 1.00 0.00 C ATOM 484 CG LYS A 37 -11.663 -1.952 9.435 1.00 0.00 C ATOM 485 CD LYS A 37 -12.699 -2.995 9.066 1.00 0.00 C ATOM 486 CE LYS A 37 -12.062 -4.351 8.820 1.00 0.00 C ATOM 487 NZ LYS A 37 -11.258 -4.823 9.984 1.00 0.00 N ATOM 0 H LYS A 37 -12.388 1.808 10.328 1.00 0.00 H new ATOM 0 HA LYS A 37 -11.155 0.362 8.283 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -11.907 -0.268 10.729 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -13.384 -0.792 9.945 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -10.973 -1.811 8.603 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -11.074 -2.304 10.282 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -13.435 -3.077 9.866 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -13.235 -2.676 8.172 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -12.841 -5.081 8.601 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -11.422 -4.294 7.939 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -11.072 -5.842 9.887 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -10.355 -4.308 10.014 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -11.785 -4.649 10.863 1.00 0.00 H new ATOM 501 N ALA A 38 -14.271 1.062 7.717 1.00 0.00 N ATOM 502 CA ALA A 38 -15.321 1.030 6.710 1.00 0.00 C ATOM 503 C ALA A 38 -15.200 2.239 5.788 1.00 0.00 C ATOM 504 O ALA A 38 -16.199 2.836 5.390 1.00 0.00 O ATOM 505 CB ALA A 38 -16.691 0.997 7.370 1.00 0.00 C ATOM 0 H ALA A 38 -14.447 1.705 8.489 1.00 0.00 H new ATOM 0 HA ALA A 38 -15.207 0.124 6.114 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -17.464 0.973 6.602 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -16.773 0.108 7.995 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -16.819 1.887 7.987 1.00 0.00 H new ATOM 511 N ALA A 39 -13.963 2.601 5.465 1.00 0.00 N ATOM 512 CA ALA A 39 -13.686 3.747 4.601 1.00 0.00 C ATOM 513 C ALA A 39 -13.425 3.316 3.172 1.00 0.00 C ATOM 514 O ALA A 39 -12.473 3.792 2.544 1.00 0.00 O ATOM 515 CB ALA A 39 -12.481 4.516 5.115 1.00 0.00 C ATOM 0 H ALA A 39 -13.128 2.114 5.791 1.00 0.00 H new ATOM 0 HA ALA A 39 -14.569 4.386 4.617 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -12.287 5.367 4.462 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -12.681 4.873 6.125 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -11.610 3.861 5.127 1.00 0.00 H new ATOM 521 N GLU A 40 -14.255 2.402 2.670 1.00 0.00 N ATOM 522 CA GLU A 40 -14.111 1.880 1.311 1.00 0.00 C ATOM 523 C GLU A 40 -12.778 1.138 1.186 1.00 0.00 C ATOM 524 O GLU A 40 -12.324 0.798 0.090 1.00 0.00 O ATOM 525 CB GLU A 40 -14.211 3.035 0.300 1.00 0.00 C ATOM 526 CG GLU A 40 -14.463 2.610 -1.133 1.00 0.00 C ATOM 527 CD GLU A 40 -14.778 3.791 -2.018 1.00 0.00 C ATOM 528 OE1 GLU A 40 -13.927 4.691 -2.134 1.00 0.00 O ATOM 529 OE2 GLU A 40 -15.887 3.828 -2.582 1.00 0.00 O ATOM 0 H GLU A 40 -15.039 2.006 3.188 1.00 0.00 H new ATOM 0 HA GLU A 40 -14.913 1.174 1.096 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -15.014 3.703 0.612 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -13.286 3.610 0.335 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -13.586 2.090 -1.518 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -15.291 1.902 -1.162 1.00 0.00 H new ATOM 536 N GLY A 41 -12.156 0.903 2.337 1.00 0.00 N ATOM 537 CA GLY A 41 -10.885 0.229 2.383 1.00 0.00 C ATOM 538 C GLY A 41 -9.743 1.159 2.042 1.00 0.00 C ATOM 539 O GLY A 41 -8.922 0.838 1.191 1.00 0.00 O ATOM 0 H GLY A 41 -12.523 1.175 3.249 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -10.730 -0.187 3.379 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -10.892 -0.608 1.685 1.00 0.00 H new ATOM 543 N CYS A 42 -9.645 2.301 2.723 1.00 0.00 N ATOM 544 CA CYS A 42 -8.551 3.205 2.453 1.00 0.00 C ATOM 545 C CYS A 42 -7.734 3.341 3.704 1.00 0.00 C ATOM 546 O CYS A 42 -6.874 4.214 3.826 1.00 0.00 O ATOM 547 CB CYS A 42 -9.015 4.570 1.952 1.00 0.00 C ATOM 548 SG CYS A 42 -8.026 5.180 0.530 1.00 0.00 S ATOM 0 H CYS A 42 -10.296 2.608 3.445 1.00 0.00 H new ATOM 0 HA CYS A 42 -7.949 2.787 1.646 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -10.063 4.507 1.660 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -8.954 5.291 2.767 1.00 0.00 H new ATOM 553 N ALA A 43 -7.986 2.420 4.619 1.00 0.00 N ATOM 554 CA ALA A 43 -7.257 2.354 5.858 1.00 0.00 C ATOM 555 C ALA A 43 -5.843 1.930 5.523 1.00 0.00 C ATOM 556 O ALA A 43 -4.886 2.257 6.221 1.00 0.00 O ATOM 557 CB ALA A 43 -7.935 1.381 6.796 1.00 0.00 C ATOM 0 H ALA A 43 -8.702 1.701 4.517 1.00 0.00 H new ATOM 0 HA ALA A 43 -7.234 3.318 6.366 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -7.381 1.333 7.733 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -8.953 1.715 6.993 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -7.960 0.392 6.338 1.00 0.00 H new ATOM 563 N SER A 44 -5.738 1.245 4.389 1.00 0.00 N ATOM 564 CA SER A 44 -4.467 0.801 3.849 1.00 0.00 C ATOM 565 C SER A 44 -3.599 2.027 3.533 1.00 0.00 C ATOM 566 O SER A 44 -2.373 1.960 3.543 1.00 0.00 O ATOM 567 CB SER A 44 -4.724 -0.049 2.592 1.00 0.00 C ATOM 568 OG SER A 44 -3.514 -0.428 1.963 1.00 0.00 O ATOM 0 H SER A 44 -6.541 0.983 3.818 1.00 0.00 H new ATOM 0 HA SER A 44 -3.935 0.185 4.574 1.00 0.00 H new ATOM 0 HB2 SER A 44 -5.288 -0.941 2.864 1.00 0.00 H new ATOM 0 HB3 SER A 44 -5.339 0.515 1.890 1.00 0.00 H new ATOM 0 HG SER A 44 -3.713 -0.968 1.170 1.00 0.00 H new ATOM 574 N CYS A 45 -4.266 3.163 3.311 1.00 0.00 N ATOM 575 CA CYS A 45 -3.584 4.434 3.052 1.00 0.00 C ATOM 576 C CYS A 45 -3.130 5.000 4.377 1.00 0.00 C ATOM 577 O CYS A 45 -2.016 5.500 4.524 1.00 0.00 O ATOM 578 CB CYS A 45 -4.540 5.440 2.404 1.00 0.00 C ATOM 579 SG CYS A 45 -3.728 6.870 1.621 1.00 0.00 S ATOM 0 H CYS A 45 -5.284 3.228 3.306 1.00 0.00 H new ATOM 0 HA CYS A 45 -2.744 4.259 2.380 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -5.136 4.922 1.652 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -5.232 5.804 3.164 1.00 0.00 H new ATOM 584 N PHE A 46 -4.039 4.890 5.334 1.00 0.00 N ATOM 585 CA PHE A 46 -3.832 5.349 6.691 1.00 0.00 C ATOM 586 C PHE A 46 -2.574 4.730 7.293 1.00 0.00 C ATOM 587 O PHE A 46 -1.652 5.447 7.674 1.00 0.00 O ATOM 588 CB PHE A 46 -5.081 4.993 7.515 1.00 0.00 C ATOM 589 CG PHE A 46 -4.859 4.874 8.993 1.00 0.00 C ATOM 590 CD1 PHE A 46 -4.849 5.982 9.820 1.00 0.00 C ATOM 591 CD2 PHE A 46 -4.641 3.632 9.558 1.00 0.00 C ATOM 592 CE1 PHE A 46 -4.630 5.861 11.141 1.00 0.00 C ATOM 593 CE2 PHE A 46 -4.424 3.505 10.900 1.00 0.00 C ATOM 594 CZ PHE A 46 -4.417 4.618 11.697 1.00 0.00 C ATOM 0 H PHE A 46 -4.956 4.471 5.182 1.00 0.00 H new ATOM 0 HA PHE A 46 -3.684 6.429 6.699 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -5.842 5.753 7.338 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -5.482 4.049 7.147 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -5.020 6.961 9.398 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -4.642 2.752 8.931 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -4.621 6.740 11.768 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -4.258 2.529 11.332 1.00 0.00 H new ATOM 0 HZ PHE A 46 -4.245 4.522 12.759 1.00 0.00 H new ATOM 604 N CYS A 47 -2.536 3.403 7.404 1.00 0.00 N ATOM 605 CA CYS A 47 -1.382 2.742 7.997 1.00 0.00 C ATOM 606 C CYS A 47 -0.315 2.388 6.965 1.00 0.00 C ATOM 607 O CYS A 47 0.183 1.261 6.942 1.00 0.00 O ATOM 608 CB CYS A 47 -1.822 1.487 8.742 1.00 0.00 C ATOM 609 SG CYS A 47 -0.667 0.940 10.034 1.00 0.00 S ATOM 0 H CYS A 47 -3.279 2.776 7.096 1.00 0.00 H new ATOM 0 HA CYS A 47 -0.933 3.448 8.696 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -2.796 1.671 9.196 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -1.953 0.679 8.022 1.00 0.00 H new ATOM 614 N GLU A 48 0.064 3.351 6.134 1.00 0.00 N ATOM 615 CA GLU A 48 1.103 3.111 5.142 1.00 0.00 C ATOM 616 C GLU A 48 2.452 3.489 5.738 1.00 0.00 C ATOM 617 O GLU A 48 3.416 2.722 5.675 1.00 0.00 O ATOM 618 CB GLU A 48 0.862 3.917 3.862 1.00 0.00 C ATOM 619 CG GLU A 48 1.396 3.232 2.612 1.00 0.00 C ATOM 620 CD GLU A 48 1.889 4.209 1.567 1.00 0.00 C ATOM 621 OE1 GLU A 48 1.987 5.410 1.875 1.00 0.00 O ATOM 622 OE2 GLU A 48 2.205 3.769 0.444 1.00 0.00 O ATOM 0 H GLU A 48 -0.327 4.293 6.126 1.00 0.00 H new ATOM 0 HA GLU A 48 1.086 2.054 4.875 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -0.208 4.089 3.745 1.00 0.00 H new ATOM 0 HB3 GLU A 48 1.333 4.895 3.962 1.00 0.00 H new ATOM 0 HG2 GLU A 48 2.211 2.564 2.891 1.00 0.00 H new ATOM 0 HG3 GLU A 48 0.610 2.612 2.180 1.00 0.00 H new ATOM 629 N ASP A 49 2.495 4.677 6.332 1.00 0.00 N ATOM 630 CA ASP A 49 3.702 5.190 6.969 1.00 0.00 C ATOM 631 C ASP A 49 3.991 4.413 8.246 1.00 0.00 C ATOM 632 O ASP A 49 5.067 3.839 8.415 1.00 0.00 O ATOM 633 CB ASP A 49 3.519 6.677 7.298 1.00 0.00 C ATOM 634 CG ASP A 49 4.760 7.320 7.879 1.00 0.00 C ATOM 635 OD1 ASP A 49 5.836 6.696 7.850 1.00 0.00 O ATOM 636 OD2 ASP A 49 4.658 8.467 8.354 1.00 0.00 O ATOM 0 H ASP A 49 1.697 5.309 6.385 1.00 0.00 H new ATOM 0 HA ASP A 49 4.542 5.071 6.285 1.00 0.00 H new ATOM 0 HB2 ASP A 49 3.233 7.210 6.391 1.00 0.00 H new ATOM 0 HB3 ASP A 49 2.697 6.787 8.005 1.00 0.00 H new ATOM 641 N HIS A 50 3.015 4.396 9.143 1.00 0.00 N ATOM 642 CA HIS A 50 3.154 3.693 10.414 1.00 0.00 C ATOM 643 C HIS A 50 2.771 2.218 10.291 1.00 0.00 C ATOM 644 O HIS A 50 2.040 1.677 11.122 1.00 0.00 O ATOM 645 CB HIS A 50 2.343 4.393 11.514 1.00 0.00 C ATOM 646 CG HIS A 50 0.978 4.845 11.089 1.00 0.00 C ATOM 647 ND1 HIS A 50 -0.102 4.000 10.983 1.00 0.00 N ATOM 648 CD2 HIS A 50 0.531 6.068 10.723 1.00 0.00 C ATOM 649 CE1 HIS A 50 -1.154 4.687 10.573 1.00 0.00 C ATOM 650 NE2 HIS A 50 -0.796 5.947 10.405 1.00 0.00 N ATOM 0 H HIS A 50 2.116 4.861 9.015 1.00 0.00 H new ATOM 0 HA HIS A 50 4.206 3.726 10.697 1.00 0.00 H new ATOM 0 HB2 HIS A 50 2.240 3.713 12.360 1.00 0.00 H new ATOM 0 HB3 HIS A 50 2.905 5.258 11.867 1.00 0.00 H new ATOM 0 HD1 HIS A 50 -0.093 3.001 11.188 1.00 0.00 H new ATOM 0 HD2 HIS A 50 1.115 6.976 10.688 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -2.142 4.285 10.404 1.00 0.00 H new ATOM 659 N CYS A 51 3.304 1.578 9.256 1.00 0.00 N ATOM 660 CA CYS A 51 3.082 0.153 8.996 1.00 0.00 C ATOM 661 C CYS A 51 3.903 -0.679 9.983 1.00 0.00 C ATOM 662 O CYS A 51 4.940 -1.243 9.634 1.00 0.00 O ATOM 663 CB CYS A 51 3.470 -0.184 7.541 1.00 0.00 C ATOM 664 SG CYS A 51 3.772 -1.958 7.206 1.00 0.00 S ATOM 0 H CYS A 51 3.906 2.032 8.568 1.00 0.00 H new ATOM 0 HA CYS A 51 2.026 -0.083 9.131 1.00 0.00 H new ATOM 0 HB2 CYS A 51 2.676 0.164 6.880 1.00 0.00 H new ATOM 0 HB3 CYS A 51 4.369 0.376 7.282 1.00 0.00 H new ATOM 669 N HIS A 52 3.456 -0.710 11.233 1.00 0.00 N ATOM 670 CA HIS A 52 4.161 -1.430 12.280 1.00 0.00 C ATOM 671 C HIS A 52 3.333 -1.498 13.556 1.00 0.00 C ATOM 672 O HIS A 52 2.254 -0.906 13.644 1.00 0.00 O ATOM 673 CB HIS A 52 5.495 -0.729 12.567 1.00 0.00 C ATOM 674 CG HIS A 52 5.368 0.742 12.866 1.00 0.00 C ATOM 675 ND1 HIS A 52 4.585 1.248 13.887 1.00 0.00 N ATOM 676 CD2 HIS A 52 5.911 1.819 12.247 1.00 0.00 C ATOM 677 CE1 HIS A 52 4.652 2.568 13.880 1.00 0.00 C ATOM 678 NE2 HIS A 52 5.451 2.940 12.896 1.00 0.00 N ATOM 0 H HIS A 52 2.605 -0.242 11.544 1.00 0.00 H new ATOM 0 HA HIS A 52 4.340 -2.449 11.938 1.00 0.00 H new ATOM 0 HB2 HIS A 52 5.976 -1.220 13.413 1.00 0.00 H new ATOM 0 HB3 HIS A 52 6.153 -0.858 11.707 1.00 0.00 H new ATOM 0 HD2 HIS A 52 6.581 1.800 11.400 1.00 0.00 H new ATOM 0 HE1 HIS A 52 4.140 3.230 14.563 1.00 0.00 H new ATOM 0 HE2 HIS A 52 5.688 3.903 12.657 1.00 0.00 H new ATOM 687 N GLY A 53 3.869 -2.197 14.549 1.00 0.00 N ATOM 688 CA GLY A 53 3.213 -2.319 15.837 1.00 0.00 C ATOM 689 C GLY A 53 1.845 -2.964 15.788 1.00 0.00 C ATOM 690 O GLY A 53 1.722 -4.171 15.577 1.00 0.00 O ATOM 0 H GLY A 53 4.760 -2.689 14.482 1.00 0.00 H new ATOM 0 HA2 GLY A 53 3.851 -2.901 16.502 1.00 0.00 H new ATOM 0 HA3 GLY A 53 3.117 -1.326 16.277 1.00 0.00 H new ATOM 694 N VAL A 54 0.811 -2.159 16.005 1.00 0.00 N ATOM 695 CA VAL A 54 -0.546 -2.654 16.017 1.00 0.00 C ATOM 696 C VAL A 54 -1.123 -2.732 14.606 1.00 0.00 C ATOM 697 O VAL A 54 -2.228 -3.223 14.417 1.00 0.00 O ATOM 698 CB VAL A 54 -1.435 -1.765 16.912 1.00 0.00 C ATOM 699 CG1 VAL A 54 -1.775 -0.473 16.205 1.00 0.00 C ATOM 700 CG2 VAL A 54 -2.693 -2.494 17.356 1.00 0.00 C ATOM 0 H VAL A 54 0.895 -1.157 16.175 1.00 0.00 H new ATOM 0 HA VAL A 54 -0.529 -3.664 16.427 1.00 0.00 H new ATOM 0 HB VAL A 54 -0.868 -1.526 17.812 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -2.402 0.141 16.851 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -0.857 0.066 15.971 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -2.311 -0.694 15.282 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -3.293 -1.835 17.984 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -3.272 -2.787 16.480 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -2.417 -3.384 17.922 1.00 0.00 H new ATOM 710 N CYS A 55 -0.365 -2.272 13.607 1.00 0.00 N ATOM 711 CA CYS A 55 -0.821 -2.327 12.211 1.00 0.00 C ATOM 712 C CYS A 55 -1.022 -3.786 11.804 1.00 0.00 C ATOM 713 O CYS A 55 -1.691 -4.095 10.817 1.00 0.00 O ATOM 714 CB CYS A 55 0.200 -1.664 11.291 1.00 0.00 C ATOM 715 SG CYS A 55 -0.500 -1.056 9.724 1.00 0.00 S ATOM 0 H CYS A 55 0.560 -1.860 13.734 1.00 0.00 H new ATOM 0 HA CYS A 55 -1.765 -1.789 12.121 1.00 0.00 H new ATOM 0 HB2 CYS A 55 0.661 -0.829 11.819 1.00 0.00 H new ATOM 0 HB3 CYS A 55 0.993 -2.379 11.070 1.00 0.00 H new ATOM 720 N LYS A 56 -0.468 -4.673 12.617 1.00 0.00 N ATOM 721 CA LYS A 56 -0.603 -6.098 12.410 1.00 0.00 C ATOM 722 C LYS A 56 -1.908 -6.572 13.047 1.00 0.00 C ATOM 723 O LYS A 56 -2.523 -7.542 12.602 1.00 0.00 O ATOM 724 CB LYS A 56 0.607 -6.830 13.013 1.00 0.00 C ATOM 725 CG LYS A 56 0.468 -8.344 13.020 1.00 0.00 C ATOM 726 CD LYS A 56 1.771 -9.030 12.644 1.00 0.00 C ATOM 727 CE LYS A 56 1.631 -10.542 12.685 1.00 0.00 C ATOM 728 NZ LYS A 56 2.851 -11.228 12.184 1.00 0.00 N ATOM 0 H LYS A 56 0.086 -4.421 13.436 1.00 0.00 H new ATOM 0 HA LYS A 56 -0.632 -6.321 11.343 1.00 0.00 H new ATOM 0 HB2 LYS A 56 1.501 -6.559 12.451 1.00 0.00 H new ATOM 0 HB3 LYS A 56 0.757 -6.484 14.036 1.00 0.00 H new ATOM 0 HG2 LYS A 56 0.154 -8.676 14.010 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -0.314 -8.641 12.321 1.00 0.00 H new ATOM 0 HD2 LYS A 56 2.074 -8.718 11.644 1.00 0.00 H new ATOM 0 HD3 LYS A 56 2.560 -8.717 13.328 1.00 0.00 H new ATOM 0 HE2 LYS A 56 1.431 -10.860 13.708 1.00 0.00 H new ATOM 0 HE3 LYS A 56 0.773 -10.843 12.084 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 2.713 -12.258 12.229 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 3.029 -10.945 11.199 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 3.666 -10.962 12.773 1.00 0.00 H new ATOM 742 N ASP A 57 -2.333 -5.856 14.085 1.00 0.00 N ATOM 743 CA ASP A 57 -3.566 -6.177 14.791 1.00 0.00 C ATOM 744 C ASP A 57 -4.782 -5.666 14.029 1.00 0.00 C ATOM 745 O ASP A 57 -5.748 -6.408 13.836 1.00 0.00 O ATOM 746 CB ASP A 57 -3.555 -5.594 16.204 1.00 0.00 C ATOM 747 CG ASP A 57 -3.816 -6.643 17.260 1.00 0.00 C ATOM 748 OD1 ASP A 57 -4.058 -7.810 16.896 1.00 0.00 O ATOM 749 OD2 ASP A 57 -3.784 -6.301 18.455 1.00 0.00 O ATOM 0 H ASP A 57 -1.837 -5.046 14.456 1.00 0.00 H new ATOM 0 HA ASP A 57 -3.630 -7.263 14.861 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -2.590 -5.124 16.393 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -4.311 -4.812 16.278 1.00 0.00 H new ATOM 754 N LEU A 58 -4.744 -4.401 13.585 1.00 0.00 N ATOM 755 CA LEU A 58 -5.872 -3.856 12.837 1.00 0.00 C ATOM 756 C LEU A 58 -5.919 -4.454 11.415 1.00 0.00 C ATOM 757 O LEU A 58 -6.900 -4.297 10.689 1.00 0.00 O ATOM 758 CB LEU A 58 -5.957 -2.298 12.884 1.00 0.00 C ATOM 759 CG LEU A 58 -4.758 -1.417 12.453 1.00 0.00 C ATOM 760 CD1 LEU A 58 -3.932 -0.979 13.647 1.00 0.00 C ATOM 761 CD2 LEU A 58 -3.895 -2.101 11.425 1.00 0.00 C ATOM 0 H LEU A 58 -3.966 -3.757 13.728 1.00 0.00 H new ATOM 0 HA LEU A 58 -6.786 -4.171 13.340 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -6.805 -2.006 12.265 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -6.202 -2.023 13.910 1.00 0.00 H new ATOM 0 HG LEU A 58 -5.176 -0.525 11.987 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -3.100 -0.363 13.307 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -4.556 -0.402 14.329 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -3.546 -1.857 14.164 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -3.067 -1.447 11.152 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -3.503 -3.030 11.839 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -4.490 -2.322 10.539 1.00 0.00 H new ATOM 773 N HIS A 59 -4.860 -5.209 11.091 1.00 0.00 N ATOM 774 CA HIS A 59 -4.712 -5.957 9.834 1.00 0.00 C ATOM 775 C HIS A 59 -4.587 -5.108 8.575 1.00 0.00 C ATOM 776 O HIS A 59 -5.405 -5.232 7.661 1.00 0.00 O ATOM 777 CB HIS A 59 -5.862 -6.952 9.667 1.00 0.00 C ATOM 778 CG HIS A 59 -5.430 -8.383 9.756 1.00 0.00 C ATOM 779 ND1 HIS A 59 -4.800 -8.915 10.861 1.00 0.00 N ATOM 780 CD2 HIS A 59 -5.535 -9.395 8.863 1.00 0.00 C ATOM 781 CE1 HIS A 59 -4.535 -10.191 10.641 1.00 0.00 C ATOM 782 NE2 HIS A 59 -4.967 -10.509 9.433 1.00 0.00 N ATOM 0 H HIS A 59 -4.060 -5.320 11.714 1.00 0.00 H new ATOM 0 HA HIS A 59 -3.757 -6.472 9.934 1.00 0.00 H new ATOM 0 HB2 HIS A 59 -6.613 -6.759 10.433 1.00 0.00 H new ATOM 0 HB3 HIS A 59 -6.340 -6.784 8.702 1.00 0.00 H new ATOM 0 HD2 HIS A 59 -5.983 -9.337 7.882 1.00 0.00 H new ATOM 0 HE1 HIS A 59 -4.047 -10.862 11.333 1.00 0.00 H new ATOM 0 HE2 HIS A 59 -4.891 -11.428 8.997 1.00 0.00 H new ATOM 791 N LEU A 60 -3.540 -4.297 8.488 1.00 0.00 N ATOM 792 CA LEU A 60 -3.319 -3.499 7.288 1.00 0.00 C ATOM 793 C LEU A 60 -1.982 -3.840 6.651 1.00 0.00 C ATOM 794 O LEU A 60 -1.922 -4.453 5.587 1.00 0.00 O ATOM 795 CB LEU A 60 -3.333 -2.006 7.581 1.00 0.00 C ATOM 796 CG LEU A 60 -4.570 -1.468 8.284 1.00 0.00 C ATOM 797 CD1 LEU A 60 -4.601 0.029 8.167 1.00 0.00 C ATOM 798 CD2 LEU A 60 -5.844 -2.096 7.739 1.00 0.00 C ATOM 0 H LEU A 60 -2.841 -4.175 9.221 1.00 0.00 H new ATOM 0 HA LEU A 60 -4.138 -3.738 6.609 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -2.462 -1.769 8.192 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -3.216 -1.471 6.638 1.00 0.00 H new ATOM 0 HG LEU A 60 -4.517 -1.738 9.339 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -5.487 0.415 8.671 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -3.708 0.449 8.631 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -4.630 0.311 7.115 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -6.706 -1.687 8.266 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -5.931 -1.877 6.675 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -5.809 -3.176 7.885 1.00 0.00 H new ATOM 810 N CYS A 61 -0.914 -3.405 7.305 1.00 0.00 N ATOM 811 CA CYS A 61 0.433 -3.619 6.813 1.00 0.00 C ATOM 812 C CYS A 61 1.348 -4.074 7.947 1.00 0.00 C ATOM 813 O CYS A 61 1.427 -3.361 8.966 1.00 0.00 O ATOM 814 CB CYS A 61 0.946 -2.316 6.187 1.00 0.00 C ATOM 815 SG CYS A 61 2.656 -2.379 5.567 1.00 0.00 S ATOM 816 OXT CYS A 61 1.971 -5.143 7.813 1.00 0.00 O ATOM 0 H CYS A 61 -0.960 -2.896 8.188 1.00 0.00 H new ATOM 0 HA CYS A 61 0.428 -4.404 6.056 1.00 0.00 H new ATOM 0 HB2 CYS A 61 0.287 -2.043 5.363 1.00 0.00 H new ATOM 0 HB3 CYS A 61 0.874 -1.521 6.930 1.00 0.00 H new