USER MOD reduce.3.24.130724 H: found=0, std=0, add=278, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 279 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 21 THR OG1 : rot 144:sc= 0.979 USER MOD Set 1.2: A 29 SER OG : rot 11:sc= 0.0364 USER MOD Single : A 5 THR OG1 : rot -170:sc= -0.088 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ -131:sc= 1.27 (180deg=0.01) USER MOD Single : A 16 LYS NZ :NH3+ -101:sc= 1.15 (180deg=-0.916) USER MOD Single : A 20 THR OG1 : rot 88:sc= 0.275 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot -65:sc= 1.2 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc=0.000802 USER MOD Single : A 30 HIS : no HE2:sc= -1.13 K(o=-1.1,f=-4.4!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -14:sc= 1.13 USER MOD Single : A 36 SER OG : rot 12:sc= 0.621 USER MOD Single : A 41 SER OG : rot 180:sc= 0.0128 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 42 N CYS A 4 12.581 7.203 0.442 1.00 0.00 N ATOM 43 CA CYS A 4 11.436 7.000 -0.438 1.00 0.00 C ATOM 44 C CYS A 4 11.211 5.515 -0.704 1.00 0.00 C ATOM 45 O CYS A 4 12.162 4.758 -0.900 1.00 0.00 O ATOM 46 CB CYS A 4 11.643 7.742 -1.759 1.00 0.00 C ATOM 47 SG CYS A 4 11.351 9.537 -1.658 1.00 0.00 S ATOM 0 HA CYS A 4 10.552 7.399 0.059 1.00 0.00 H new ATOM 0 HB2 CYS A 4 12.662 7.570 -2.104 1.00 0.00 H new ATOM 0 HB3 CYS A 4 10.976 7.318 -2.510 1.00 0.00 H new ATOM 52 N THR A 5 9.947 5.105 -0.711 1.00 0.00 N ATOM 53 CA THR A 5 9.596 3.711 -0.954 1.00 0.00 C ATOM 54 C THR A 5 8.975 3.538 -2.336 1.00 0.00 C ATOM 55 O THR A 5 8.549 4.509 -2.961 1.00 0.00 O ATOM 56 CB THR A 5 8.627 3.212 0.119 1.00 0.00 C ATOM 57 OG1 THR A 5 7.747 4.248 0.520 1.00 0.00 O ATOM 58 CG2 THR A 5 9.322 2.695 1.360 1.00 0.00 C ATOM 0 H THR A 5 9.148 5.719 -0.551 1.00 0.00 H new ATOM 0 HA THR A 5 10.511 3.120 -0.911 1.00 0.00 H new ATOM 0 HB THR A 5 8.084 2.388 -0.343 1.00 0.00 H new ATOM 0 HG1 THR A 5 7.244 3.962 1.311 1.00 0.00 H new ATOM 0 HG21 THR A 5 8.577 2.357 2.080 1.00 0.00 H new ATOM 0 HG22 THR A 5 9.972 1.862 1.093 1.00 0.00 H new ATOM 0 HG23 THR A 5 9.918 3.493 1.802 1.00 0.00 H new ATOM 66 N THR A 6 8.928 2.296 -2.807 1.00 0.00 N ATOM 67 CA THR A 6 8.359 1.996 -4.115 1.00 0.00 C ATOM 68 C THR A 6 7.430 0.789 -4.041 1.00 0.00 C ATOM 69 O THR A 6 7.781 -0.243 -3.469 1.00 0.00 O ATOM 70 CB THR A 6 9.472 1.735 -5.131 1.00 0.00 C ATOM 71 OG1 THR A 6 10.630 2.486 -4.810 1.00 0.00 O ATOM 72 CG2 THR A 6 9.080 2.082 -6.551 1.00 0.00 C ATOM 0 H THR A 6 9.277 1.481 -2.302 1.00 0.00 H new ATOM 0 HA THR A 6 7.778 2.860 -4.437 1.00 0.00 H new ATOM 0 HB THR A 6 9.667 0.664 -5.076 1.00 0.00 H new ATOM 0 HG1 THR A 6 11.331 2.304 -5.470 1.00 0.00 H new ATOM 0 HG21 THR A 6 9.915 1.873 -7.220 1.00 0.00 H new ATOM 0 HG22 THR A 6 8.219 1.483 -6.847 1.00 0.00 H new ATOM 0 HG23 THR A 6 8.824 3.140 -6.610 1.00 0.00 H new ATOM 80 N GLY A 7 6.242 0.925 -4.623 1.00 0.00 N ATOM 81 CA GLY A 7 5.282 -0.162 -4.610 1.00 0.00 C ATOM 82 C GLY A 7 3.901 0.278 -5.061 1.00 0.00 C ATOM 83 O GLY A 7 3.729 1.403 -5.529 1.00 0.00 O ATOM 0 H GLY A 7 5.928 1.769 -5.103 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.635 -0.962 -5.260 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.218 -0.574 -3.603 1.00 0.00 H new ATOM 87 N PRO A 8 2.888 -0.596 -4.931 1.00 0.00 N ATOM 88 CA PRO A 8 1.515 -0.279 -5.334 1.00 0.00 C ATOM 89 C PRO A 8 0.836 0.688 -4.370 1.00 0.00 C ATOM 90 O PRO A 8 -0.056 1.443 -4.758 1.00 0.00 O ATOM 91 CB PRO A 8 0.818 -1.639 -5.306 1.00 0.00 C ATOM 92 CG PRO A 8 1.575 -2.429 -4.295 1.00 0.00 C ATOM 93 CD PRO A 8 3.004 -1.962 -4.383 1.00 0.00 C ATOM 0 HA PRO A 8 1.478 0.216 -6.304 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -0.231 -1.541 -5.028 1.00 0.00 H new ATOM 0 HB3 PRO A 8 0.845 -2.118 -6.285 1.00 0.00 H new ATOM 0 HG2 PRO A 8 1.173 -2.268 -3.295 1.00 0.00 H new ATOM 0 HG3 PRO A 8 1.501 -3.497 -4.500 1.00 0.00 H new ATOM 0 HD2 PRO A 8 3.487 -1.963 -3.406 1.00 0.00 H new ATOM 0 HD3 PRO A 8 3.597 -2.606 -5.032 1.00 0.00 H new ATOM 101 N CYS A 9 1.263 0.660 -3.112 1.00 0.00 N ATOM 102 CA CYS A 9 0.695 1.535 -2.092 1.00 0.00 C ATOM 103 C CYS A 9 1.310 2.929 -2.163 1.00 0.00 C ATOM 104 O CYS A 9 0.666 3.921 -1.821 1.00 0.00 O ATOM 105 CB CYS A 9 0.913 0.940 -0.700 1.00 0.00 C ATOM 106 SG CYS A 9 -0.082 1.726 0.608 1.00 0.00 S ATOM 0 H CYS A 9 2.000 0.041 -2.774 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.375 1.621 -2.280 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.678 -0.124 -0.730 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.968 1.026 -0.441 1.00 0.00 H new ATOM 111 N CYS A 10 2.561 2.997 -2.609 1.00 0.00 N ATOM 112 CA CYS A 10 3.263 4.270 -2.725 1.00 0.00 C ATOM 113 C CYS A 10 3.577 4.588 -4.183 1.00 0.00 C ATOM 114 O CYS A 10 4.230 3.805 -4.872 1.00 0.00 O ATOM 115 CB CYS A 10 4.555 4.240 -1.905 1.00 0.00 C ATOM 116 SG CYS A 10 5.795 3.050 -2.511 1.00 0.00 S ATOM 0 H CYS A 10 3.109 2.186 -2.896 1.00 0.00 H new ATOM 0 HA CYS A 10 2.612 5.053 -2.335 1.00 0.00 H new ATOM 0 HB2 CYS A 10 4.995 5.237 -1.904 1.00 0.00 H new ATOM 0 HB3 CYS A 10 4.310 3.998 -0.871 1.00 0.00 H new ATOM 121 N ARG A 11 3.105 5.741 -4.647 1.00 0.00 N ATOM 122 CA ARG A 11 3.334 6.163 -6.028 1.00 0.00 C ATOM 123 C ARG A 11 4.817 6.091 -6.388 1.00 0.00 C ATOM 124 O ARG A 11 5.253 5.161 -7.067 1.00 0.00 O ATOM 125 CB ARG A 11 2.804 7.585 -6.261 1.00 0.00 C ATOM 126 CG ARG A 11 2.886 8.491 -5.040 1.00 0.00 C ATOM 127 CD ARG A 11 3.405 9.873 -5.402 1.00 0.00 C ATOM 128 NE ARG A 11 4.306 10.405 -4.383 1.00 0.00 N ATOM 129 CZ ARG A 11 5.135 11.427 -4.586 1.00 0.00 C ATOM 130 NH1 ARG A 11 5.179 12.030 -5.767 1.00 0.00 N ATOM 131 NH2 ARG A 11 5.921 11.847 -3.604 1.00 0.00 N ATOM 0 H ARG A 11 2.562 6.400 -4.089 1.00 0.00 H new ATOM 0 HA ARG A 11 2.789 5.477 -6.676 1.00 0.00 H new ATOM 0 HB2 ARG A 11 3.366 8.041 -7.076 1.00 0.00 H new ATOM 0 HB3 ARG A 11 1.765 7.525 -6.585 1.00 0.00 H new ATOM 0 HG2 ARG A 11 1.899 8.580 -4.585 1.00 0.00 H new ATOM 0 HG3 ARG A 11 3.541 8.040 -4.295 1.00 0.00 H new ATOM 0 HD2 ARG A 11 3.927 9.825 -6.358 1.00 0.00 H new ATOM 0 HD3 ARG A 11 2.563 10.553 -5.532 1.00 0.00 H new ATOM 0 HE ARG A 11 4.300 9.968 -3.461 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.576 11.711 -6.525 1.00 0.00 H new ATOM 0 HH12 ARG A 11 5.816 12.812 -5.917 1.00 0.00 H new ATOM 0 HH21 ARG A 11 5.890 11.387 -2.694 1.00 0.00 H new ATOM 0 HH22 ARG A 11 6.556 12.630 -3.759 1.00 0.00 H new ATOM 145 N GLN A 12 5.587 7.075 -5.934 1.00 0.00 N ATOM 146 CA GLN A 12 7.018 7.113 -6.216 1.00 0.00 C ATOM 147 C GLN A 12 7.829 7.448 -4.963 1.00 0.00 C ATOM 148 O GLN A 12 9.042 7.644 -5.039 1.00 0.00 O ATOM 149 CB GLN A 12 7.312 8.139 -7.311 1.00 0.00 C ATOM 150 CG GLN A 12 6.869 7.696 -8.695 1.00 0.00 C ATOM 151 CD GLN A 12 6.901 8.824 -9.707 1.00 0.00 C ATOM 152 OE1 GLN A 12 5.876 9.186 -10.284 1.00 0.00 O ATOM 153 NE2 GLN A 12 8.083 9.387 -9.928 1.00 0.00 N ATOM 0 H GLN A 12 5.246 7.854 -5.371 1.00 0.00 H new ATOM 0 HA GLN A 12 7.315 6.121 -6.556 1.00 0.00 H new ATOM 0 HB2 GLN A 12 6.814 9.076 -7.062 1.00 0.00 H new ATOM 0 HB3 GLN A 12 8.383 8.342 -7.329 1.00 0.00 H new ATOM 0 HG2 GLN A 12 7.515 6.887 -9.037 1.00 0.00 H new ATOM 0 HG3 GLN A 12 5.858 7.294 -8.637 1.00 0.00 H new ATOM 0 HE21 GLN A 12 8.907 9.055 -9.427 1.00 0.00 H new ATOM 0 HE22 GLN A 12 8.167 10.151 -10.598 1.00 0.00 H new ATOM 162 N CYS A 13 7.160 7.512 -3.813 1.00 0.00 N ATOM 163 CA CYS A 13 7.834 7.823 -2.557 1.00 0.00 C ATOM 164 C CYS A 13 6.855 7.788 -1.387 1.00 0.00 C ATOM 165 O CYS A 13 7.092 7.112 -0.387 1.00 0.00 O ATOM 166 CB CYS A 13 8.499 9.199 -2.637 1.00 0.00 C ATOM 167 SG CYS A 13 9.397 9.680 -1.126 1.00 0.00 S ATOM 0 H CYS A 13 6.156 7.353 -3.727 1.00 0.00 H new ATOM 0 HA CYS A 13 8.599 7.065 -2.390 1.00 0.00 H new ATOM 0 HB2 CYS A 13 9.193 9.207 -3.477 1.00 0.00 H new ATOM 0 HB3 CYS A 13 7.736 9.948 -2.847 1.00 0.00 H new ATOM 172 N LYS A 14 5.756 8.524 -1.519 1.00 0.00 N ATOM 173 CA LYS A 14 4.743 8.579 -0.471 1.00 0.00 C ATOM 174 C LYS A 14 3.764 7.417 -0.598 1.00 0.00 C ATOM 175 O LYS A 14 3.375 7.038 -1.703 1.00 0.00 O ATOM 176 CB LYS A 14 3.988 9.908 -0.532 1.00 0.00 C ATOM 177 CG LYS A 14 4.571 10.981 0.374 1.00 0.00 C ATOM 178 CD LYS A 14 6.029 11.258 0.042 1.00 0.00 C ATOM 179 CE LYS A 14 6.760 11.879 1.221 1.00 0.00 C ATOM 180 NZ LYS A 14 8.235 11.701 1.116 1.00 0.00 N ATOM 0 H LYS A 14 5.544 9.090 -2.341 1.00 0.00 H new ATOM 0 HA LYS A 14 5.248 8.500 0.492 1.00 0.00 H new ATOM 0 HB2 LYS A 14 3.991 10.271 -1.560 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.947 9.738 -0.257 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.993 11.899 0.271 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.487 10.666 1.414 1.00 0.00 H new ATOM 0 HD2 LYS A 14 6.521 10.328 -0.244 1.00 0.00 H new ATOM 0 HD3 LYS A 14 6.087 11.927 -0.817 1.00 0.00 H new ATOM 0 HE2 LYS A 14 6.526 12.942 1.274 1.00 0.00 H new ATOM 0 HE3 LYS A 14 6.405 11.427 2.147 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 8.605 11.334 2.016 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 8.450 11.028 0.353 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 8.681 12.617 0.906 1.00 0.00 H new ATOM 194 N LEU A 15 3.368 6.857 0.540 1.00 0.00 N ATOM 195 CA LEU A 15 2.433 5.738 0.558 1.00 0.00 C ATOM 196 C LEU A 15 0.992 6.235 0.610 1.00 0.00 C ATOM 197 O LEU A 15 0.734 7.388 0.953 1.00 0.00 O ATOM 198 CB LEU A 15 2.714 4.829 1.756 1.00 0.00 C ATOM 199 CG LEU A 15 2.922 5.556 3.087 1.00 0.00 C ATOM 200 CD1 LEU A 15 2.273 4.784 4.225 1.00 0.00 C ATOM 201 CD2 LEU A 15 4.407 5.759 3.356 1.00 0.00 C ATOM 0 H LEU A 15 3.680 7.160 1.463 1.00 0.00 H new ATOM 0 HA LEU A 15 2.570 5.168 -0.361 1.00 0.00 H new ATOM 0 HB2 LEU A 15 1.883 4.132 1.866 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.602 4.235 1.541 1.00 0.00 H new ATOM 0 HG LEU A 15 2.447 6.535 3.023 1.00 0.00 H new ATOM 0 HD11 LEU A 15 2.432 5.316 5.163 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.203 4.690 4.037 1.00 0.00 H new ATOM 0 HD13 LEU A 15 2.718 3.791 4.292 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.537 6.277 4.306 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.905 4.790 3.400 1.00 0.00 H new ATOM 0 HD23 LEU A 15 4.844 6.355 2.555 1.00 0.00 H new ATOM 213 N LYS A 16 0.056 5.356 0.266 1.00 0.00 N ATOM 214 CA LYS A 16 -1.360 5.705 0.273 1.00 0.00 C ATOM 215 C LYS A 16 -1.868 5.893 1.700 1.00 0.00 C ATOM 216 O LYS A 16 -1.375 5.257 2.632 1.00 0.00 O ATOM 217 CB LYS A 16 -2.177 4.622 -0.434 1.00 0.00 C ATOM 218 CG LYS A 16 -2.189 4.760 -1.947 1.00 0.00 C ATOM 219 CD LYS A 16 -2.540 3.444 -2.623 1.00 0.00 C ATOM 220 CE LYS A 16 -2.045 3.406 -4.060 1.00 0.00 C ATOM 221 NZ LYS A 16 -2.553 2.213 -4.792 1.00 0.00 N ATOM 0 H LYS A 16 0.253 4.397 -0.021 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.479 6.647 -0.262 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.774 3.644 -0.170 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.203 4.654 -0.066 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -2.910 5.524 -2.238 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.211 5.097 -2.291 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.101 2.618 -2.064 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.621 3.302 -2.605 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -2.363 4.311 -4.577 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -0.955 3.400 -4.068 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -1.807 1.490 -4.837 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -3.381 1.827 -4.294 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -2.827 2.488 -5.757 1.00 0.00 H new ATOM 235 N PRO A 17 -2.867 6.773 1.891 1.00 0.00 N ATOM 236 CA PRO A 17 -3.442 7.042 3.213 1.00 0.00 C ATOM 237 C PRO A 17 -3.896 5.769 3.917 1.00 0.00 C ATOM 238 O PRO A 17 -4.315 4.806 3.274 1.00 0.00 O ATOM 239 CB PRO A 17 -4.644 7.939 2.906 1.00 0.00 C ATOM 240 CG PRO A 17 -4.316 8.583 1.604 1.00 0.00 C ATOM 241 CD PRO A 17 -3.512 7.573 0.833 1.00 0.00 C ATOM 0 HA PRO A 17 -2.715 7.497 3.886 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.564 7.358 2.839 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -4.793 8.683 3.689 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -5.223 8.855 1.064 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.748 9.501 1.755 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -4.145 6.958 0.194 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -2.777 8.053 0.187 1.00 0.00 H new ATOM 249 N ALA A 18 -3.811 5.774 5.243 1.00 0.00 N ATOM 250 CA ALA A 18 -4.214 4.622 6.041 1.00 0.00 C ATOM 251 C ALA A 18 -5.657 4.226 5.744 1.00 0.00 C ATOM 252 O ALA A 18 -6.582 5.008 5.959 1.00 0.00 O ATOM 253 CB ALA A 18 -4.041 4.920 7.522 1.00 0.00 C ATOM 0 H ALA A 18 -3.466 6.564 5.788 1.00 0.00 H new ATOM 0 HA ALA A 18 -3.572 3.783 5.773 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.346 4.051 8.106 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -2.995 5.147 7.728 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -4.658 5.776 7.796 1.00 0.00 H new ATOM 259 N GLY A 19 -5.840 3.007 5.247 1.00 0.00 N ATOM 260 CA GLY A 19 -7.172 2.529 4.926 1.00 0.00 C ATOM 261 C GLY A 19 -7.444 2.519 3.433 1.00 0.00 C ATOM 262 O GLY A 19 -8.595 2.432 3.007 1.00 0.00 O ATOM 0 H GLY A 19 -5.090 2.342 5.061 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.297 1.521 5.321 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.910 3.160 5.422 1.00 0.00 H new ATOM 266 N THR A 20 -6.382 2.608 2.635 1.00 0.00 N ATOM 267 CA THR A 20 -6.516 2.607 1.183 1.00 0.00 C ATOM 268 C THR A 20 -5.899 1.348 0.583 1.00 0.00 C ATOM 269 O THR A 20 -4.684 1.160 0.623 1.00 0.00 O ATOM 270 CB THR A 20 -5.850 3.848 0.587 1.00 0.00 C ATOM 271 OG1 THR A 20 -6.398 5.029 1.148 1.00 0.00 O ATOM 272 CG2 THR A 20 -5.997 3.943 -0.916 1.00 0.00 C ATOM 0 H THR A 20 -5.421 2.682 2.970 1.00 0.00 H new ATOM 0 HA THR A 20 -7.579 2.622 0.941 1.00 0.00 H new ATOM 0 HB THR A 20 -4.791 3.751 0.826 1.00 0.00 H new ATOM 0 HG1 THR A 20 -5.908 5.261 1.964 1.00 0.00 H new ATOM 0 HG21 THR A 20 -5.502 4.846 -1.274 1.00 0.00 H new ATOM 0 HG22 THR A 20 -5.540 3.070 -1.382 1.00 0.00 H new ATOM 0 HG23 THR A 20 -7.055 3.982 -1.176 1.00 0.00 H new ATOM 280 N THR A 21 -6.747 0.487 0.029 1.00 0.00 N ATOM 281 CA THR A 21 -6.287 -0.758 -0.578 1.00 0.00 C ATOM 282 C THR A 21 -5.232 -0.492 -1.647 1.00 0.00 C ATOM 283 O THR A 21 -5.197 0.582 -2.248 1.00 0.00 O ATOM 284 CB THR A 21 -7.466 -1.516 -1.187 1.00 0.00 C ATOM 285 OG1 THR A 21 -7.010 -2.568 -2.019 1.00 0.00 O ATOM 286 CG2 THR A 21 -8.374 -0.636 -2.016 1.00 0.00 C ATOM 0 H THR A 21 -7.756 0.628 -0.012 1.00 0.00 H new ATOM 0 HA THR A 21 -5.835 -1.367 0.205 1.00 0.00 H new ATOM 0 HB THR A 21 -8.033 -1.902 -0.339 1.00 0.00 H new ATOM 0 HG1 THR A 21 -7.615 -3.335 -1.938 1.00 0.00 H new ATOM 0 HG21 THR A 21 -9.191 -1.234 -2.420 1.00 0.00 H new ATOM 0 HG22 THR A 21 -8.781 0.159 -1.390 1.00 0.00 H new ATOM 0 HG23 THR A 21 -7.806 -0.197 -2.836 1.00 0.00 H new ATOM 294 N CYS A 22 -4.375 -1.480 -1.877 1.00 0.00 N ATOM 295 CA CYS A 22 -3.316 -1.360 -2.872 1.00 0.00 C ATOM 296 C CYS A 22 -3.335 -2.546 -3.831 1.00 0.00 C ATOM 297 O CYS A 22 -3.209 -2.379 -5.044 1.00 0.00 O ATOM 298 CB CYS A 22 -1.951 -1.267 -2.187 1.00 0.00 C ATOM 299 SG CYS A 22 -1.717 -2.458 -0.828 1.00 0.00 S ATOM 0 H CYS A 22 -4.393 -2.374 -1.387 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.491 -0.449 -3.444 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.171 -1.425 -2.932 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.820 -0.257 -1.797 1.00 0.00 H new ATOM 304 N TRP A 23 -3.496 -3.744 -3.278 1.00 0.00 N ATOM 305 CA TRP A 23 -3.533 -4.959 -4.083 1.00 0.00 C ATOM 306 C TRP A 23 -4.972 -5.378 -4.366 1.00 0.00 C ATOM 307 O TRP A 23 -5.901 -4.941 -3.687 1.00 0.00 O ATOM 308 CB TRP A 23 -2.791 -6.090 -3.370 1.00 0.00 C ATOM 309 CG TRP A 23 -2.372 -7.198 -4.288 1.00 0.00 C ATOM 310 CD1 TRP A 23 -1.948 -7.076 -5.579 1.00 0.00 C ATOM 311 CD2 TRP A 23 -2.339 -8.597 -3.984 1.00 0.00 C ATOM 312 NE1 TRP A 23 -1.653 -8.314 -6.098 1.00 0.00 N ATOM 313 CE2 TRP A 23 -1.885 -9.264 -5.137 1.00 0.00 C ATOM 314 CE3 TRP A 23 -2.648 -9.351 -2.848 1.00 0.00 C ATOM 315 CZ2 TRP A 23 -1.733 -10.647 -5.187 1.00 0.00 C ATOM 316 CZ3 TRP A 23 -2.497 -10.724 -2.898 1.00 0.00 C ATOM 317 CH2 TRP A 23 -2.042 -11.360 -4.061 1.00 0.00 C ATOM 0 H TRP A 23 -3.603 -3.899 -2.276 1.00 0.00 H new ATOM 0 HA TRP A 23 -3.039 -4.753 -5.033 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -1.908 -5.682 -2.878 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -3.431 -6.498 -2.588 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -1.857 -6.143 -6.115 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -1.316 -8.496 -7.043 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -2.999 -8.869 -1.947 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -1.384 -11.139 -6.083 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -2.734 -11.316 -2.027 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -1.933 -12.434 -4.069 1.00 0.00 H new ATOM 328 N LYS A 24 -5.148 -6.228 -5.372 1.00 0.00 N ATOM 329 CA LYS A 24 -6.474 -6.708 -5.746 1.00 0.00 C ATOM 330 C LYS A 24 -6.386 -7.703 -6.899 1.00 0.00 C ATOM 331 O LYS A 24 -5.691 -7.463 -7.886 1.00 0.00 O ATOM 332 CB LYS A 24 -7.375 -5.533 -6.137 1.00 0.00 C ATOM 333 CG LYS A 24 -8.291 -5.068 -5.017 1.00 0.00 C ATOM 334 CD LYS A 24 -9.664 -4.684 -5.542 1.00 0.00 C ATOM 335 CE LYS A 24 -9.770 -3.186 -5.781 1.00 0.00 C ATOM 336 NZ LYS A 24 -10.666 -2.868 -6.927 1.00 0.00 N ATOM 0 H LYS A 24 -4.389 -6.599 -5.943 1.00 0.00 H new ATOM 0 HA LYS A 24 -6.906 -7.215 -4.884 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -6.751 -4.698 -6.455 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -7.982 -5.822 -6.995 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -8.393 -5.861 -4.276 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -7.842 -4.214 -4.510 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -9.861 -5.217 -6.472 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -10.427 -4.995 -4.829 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -10.146 -2.701 -4.881 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -8.778 -2.778 -5.972 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -10.711 -1.837 -7.057 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -10.294 -3.310 -7.792 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -11.620 -3.235 -6.734 1.00 0.00 H new ATOM 350 N THR A 25 -7.095 -8.820 -6.769 1.00 0.00 N ATOM 351 CA THR A 25 -7.093 -9.847 -7.804 1.00 0.00 C ATOM 352 C THR A 25 -8.510 -10.322 -8.106 1.00 0.00 C ATOM 353 O THR A 25 -8.821 -11.507 -7.995 1.00 0.00 O ATOM 354 CB THR A 25 -6.216 -11.028 -7.384 1.00 0.00 C ATOM 355 OG1 THR A 25 -6.431 -12.141 -8.234 1.00 0.00 O ATOM 356 CG2 THR A 25 -6.463 -11.482 -5.962 1.00 0.00 C ATOM 0 H THR A 25 -7.677 -9.036 -5.959 1.00 0.00 H new ATOM 0 HA THR A 25 -6.680 -9.409 -8.713 1.00 0.00 H new ATOM 0 HB THR A 25 -5.191 -10.666 -7.459 1.00 0.00 H new ATOM 0 HG1 THR A 25 -7.351 -12.461 -8.128 1.00 0.00 H new ATOM 0 HG21 THR A 25 -5.809 -12.322 -5.729 1.00 0.00 H new ATOM 0 HG22 THR A 25 -6.256 -10.660 -5.277 1.00 0.00 H new ATOM 0 HG23 THR A 25 -7.503 -11.791 -5.854 1.00 0.00 H new ATOM 364 N SER A 26 -9.360 -9.382 -8.499 1.00 0.00 N ATOM 365 CA SER A 26 -10.749 -9.686 -8.833 1.00 0.00 C ATOM 366 C SER A 26 -11.461 -10.411 -7.692 1.00 0.00 C ATOM 367 O SER A 26 -12.454 -11.102 -7.915 1.00 0.00 O ATOM 368 CB SER A 26 -10.811 -10.535 -10.104 1.00 0.00 C ATOM 369 OG SER A 26 -10.731 -9.724 -11.264 1.00 0.00 O ATOM 0 H SER A 26 -9.112 -8.397 -8.595 1.00 0.00 H new ATOM 0 HA SER A 26 -11.262 -8.739 -9.000 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.994 -11.256 -10.104 1.00 0.00 H new ATOM 0 HB3 SER A 26 -11.740 -11.106 -10.119 1.00 0.00 H new ATOM 0 HG SER A 26 -10.771 -10.291 -12.063 1.00 0.00 H new ATOM 375 N VAL A 27 -10.956 -10.248 -6.471 1.00 0.00 N ATOM 376 CA VAL A 27 -11.560 -10.890 -5.306 1.00 0.00 C ATOM 377 C VAL A 27 -10.850 -10.490 -4.019 1.00 0.00 C ATOM 378 O VAL A 27 -11.487 -10.107 -3.038 1.00 0.00 O ATOM 379 CB VAL A 27 -11.553 -12.432 -5.420 1.00 0.00 C ATOM 380 CG1 VAL A 27 -12.885 -12.935 -5.951 1.00 0.00 C ATOM 381 CG2 VAL A 27 -10.407 -12.914 -6.299 1.00 0.00 C ATOM 0 H VAL A 27 -10.135 -9.680 -6.263 1.00 0.00 H new ATOM 0 HA VAL A 27 -12.593 -10.545 -5.275 1.00 0.00 H new ATOM 0 HB VAL A 27 -11.403 -12.842 -4.421 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -12.860 -14.022 -6.024 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -13.684 -12.635 -5.273 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -13.068 -12.509 -6.938 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -10.428 -14.002 -6.360 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -10.513 -12.492 -7.299 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -9.458 -12.593 -5.868 1.00 0.00 H new ATOM 391 N SER A 28 -9.529 -10.587 -4.030 1.00 0.00 N ATOM 392 CA SER A 28 -8.726 -10.242 -2.863 1.00 0.00 C ATOM 393 C SER A 28 -8.356 -8.763 -2.871 1.00 0.00 C ATOM 394 O SER A 28 -8.662 -8.041 -3.819 1.00 0.00 O ATOM 395 CB SER A 28 -7.460 -11.098 -2.823 1.00 0.00 C ATOM 396 OG SER A 28 -6.862 -11.067 -1.539 1.00 0.00 O ATOM 0 H SER A 28 -8.988 -10.902 -4.835 1.00 0.00 H new ATOM 0 HA SER A 28 -9.321 -10.440 -1.971 1.00 0.00 H new ATOM 0 HB2 SER A 28 -7.705 -12.126 -3.089 1.00 0.00 H new ATOM 0 HB3 SER A 28 -6.750 -10.737 -3.567 1.00 0.00 H new ATOM 0 HG SER A 28 -6.055 -11.624 -1.540 1.00 0.00 H new ATOM 402 N SER A 29 -7.697 -8.319 -1.805 1.00 0.00 N ATOM 403 CA SER A 29 -7.284 -6.925 -1.686 1.00 0.00 C ATOM 404 C SER A 29 -6.496 -6.701 -0.399 1.00 0.00 C ATOM 405 O SER A 29 -6.784 -7.310 0.631 1.00 0.00 O ATOM 406 CB SER A 29 -8.505 -6.004 -1.717 1.00 0.00 C ATOM 407 OG SER A 29 -8.183 -4.749 -2.291 1.00 0.00 O ATOM 0 H SER A 29 -7.438 -8.905 -1.011 1.00 0.00 H new ATOM 0 HA SER A 29 -6.639 -6.689 -2.533 1.00 0.00 H new ATOM 0 HB2 SER A 29 -9.305 -6.474 -2.289 1.00 0.00 H new ATOM 0 HB3 SER A 29 -8.880 -5.859 -0.704 1.00 0.00 H new ATOM 0 HG SER A 29 -7.295 -4.796 -2.704 1.00 0.00 H new ATOM 413 N HIS A 30 -5.500 -5.823 -0.466 1.00 0.00 N ATOM 414 CA HIS A 30 -4.670 -5.518 0.694 1.00 0.00 C ATOM 415 C HIS A 30 -4.851 -4.067 1.126 1.00 0.00 C ATOM 416 O HIS A 30 -4.504 -3.142 0.391 1.00 0.00 O ATOM 417 CB HIS A 30 -3.197 -5.788 0.379 1.00 0.00 C ATOM 418 CG HIS A 30 -2.829 -7.238 0.439 1.00 0.00 C ATOM 419 ND1 HIS A 30 -1.524 -7.684 0.427 1.00 0.00 N ATOM 420 CD2 HIS A 30 -3.602 -8.347 0.514 1.00 0.00 C ATOM 421 CE1 HIS A 30 -1.511 -9.004 0.490 1.00 0.00 C ATOM 422 NE2 HIS A 30 -2.759 -9.430 0.545 1.00 0.00 N ATOM 0 H HIS A 30 -5.248 -5.310 -1.311 1.00 0.00 H new ATOM 0 HA HIS A 30 -4.984 -6.164 1.514 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -2.970 -5.405 -0.616 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -2.576 -5.234 1.083 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -0.698 -7.088 0.377 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -4.681 -8.375 0.544 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -0.629 -9.628 0.496 1.00 0.00 H new ATOM 431 N TYR A 31 -5.399 -3.874 2.321 1.00 0.00 N ATOM 432 CA TYR A 31 -5.628 -2.535 2.850 1.00 0.00 C ATOM 433 C TYR A 31 -4.350 -1.958 3.448 1.00 0.00 C ATOM 434 O TYR A 31 -3.725 -2.571 4.313 1.00 0.00 O ATOM 435 CB TYR A 31 -6.734 -2.562 3.904 1.00 0.00 C ATOM 436 CG TYR A 31 -8.124 -2.453 3.320 1.00 0.00 C ATOM 437 CD1 TYR A 31 -9.065 -1.593 3.869 1.00 0.00 C ATOM 438 CD2 TYR A 31 -8.492 -3.212 2.216 1.00 0.00 C ATOM 439 CE1 TYR A 31 -10.336 -1.491 3.335 1.00 0.00 C ATOM 440 CE2 TYR A 31 -9.760 -3.116 1.676 1.00 0.00 C ATOM 441 CZ TYR A 31 -10.678 -2.255 2.238 1.00 0.00 C ATOM 442 OH TYR A 31 -11.942 -2.156 1.703 1.00 0.00 O ATOM 0 H TYR A 31 -5.693 -4.628 2.942 1.00 0.00 H new ATOM 0 HA TYR A 31 -5.940 -1.895 2.025 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -6.659 -3.488 4.474 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -6.577 -1.742 4.605 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -8.800 -0.994 4.727 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -7.775 -3.888 1.773 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -11.057 -0.817 3.774 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -10.031 -3.713 0.818 1.00 0.00 H new ATOM 0 HH TYR A 31 -12.020 -2.759 0.934 1.00 0.00 H new ATOM 452 N CYS A 32 -3.967 -0.774 2.981 1.00 0.00 N ATOM 453 CA CYS A 32 -2.763 -0.114 3.470 1.00 0.00 C ATOM 454 C CYS A 32 -2.992 0.475 4.857 1.00 0.00 C ATOM 455 O CYS A 32 -4.033 1.076 5.123 1.00 0.00 O ATOM 456 CB CYS A 32 -2.330 0.989 2.504 1.00 0.00 C ATOM 457 SG CYS A 32 -1.554 0.377 0.973 1.00 0.00 S ATOM 0 H CYS A 32 -4.473 -0.253 2.265 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.972 -0.861 3.535 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -3.201 1.590 2.242 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.629 1.650 3.015 1.00 0.00 H new ATOM 462 N THR A 33 -2.011 0.302 5.736 1.00 0.00 N ATOM 463 CA THR A 33 -2.105 0.822 7.095 1.00 0.00 C ATOM 464 C THR A 33 -1.491 2.218 7.193 1.00 0.00 C ATOM 465 O THR A 33 -1.245 2.719 8.290 1.00 0.00 O ATOM 466 CB THR A 33 -1.407 -0.124 8.073 1.00 0.00 C ATOM 467 OG1 THR A 33 -1.306 0.467 9.356 1.00 0.00 O ATOM 468 CG2 THR A 33 -0.011 -0.513 7.636 1.00 0.00 C ATOM 0 H THR A 33 -1.143 -0.193 5.532 1.00 0.00 H new ATOM 0 HA THR A 33 -3.161 0.893 7.356 1.00 0.00 H new ATOM 0 HB THR A 33 -2.026 -1.021 8.099 1.00 0.00 H new ATOM 0 HG1 THR A 33 -1.498 1.426 9.290 1.00 0.00 H new ATOM 0 HG21 THR A 33 0.427 -1.185 8.374 1.00 0.00 H new ATOM 0 HG22 THR A 33 -0.059 -1.016 6.670 1.00 0.00 H new ATOM 0 HG23 THR A 33 0.605 0.382 7.548 1.00 0.00 H new ATOM 476 N GLY A 34 -1.246 2.843 6.042 1.00 0.00 N ATOM 477 CA GLY A 34 -0.665 4.174 6.029 1.00 0.00 C ATOM 478 C GLY A 34 0.607 4.264 6.851 1.00 0.00 C ATOM 479 O GLY A 34 0.944 5.329 7.369 1.00 0.00 O ATOM 0 H GLY A 34 -1.440 2.451 5.120 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -0.449 4.462 5.000 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -1.393 4.888 6.414 1.00 0.00 H new ATOM 483 N ARG A 35 1.313 3.144 6.973 1.00 0.00 N ATOM 484 CA ARG A 35 2.553 3.102 7.740 1.00 0.00 C ATOM 485 C ARG A 35 3.756 2.910 6.823 1.00 0.00 C ATOM 486 O ARG A 35 4.837 3.439 7.083 1.00 0.00 O ATOM 487 CB ARG A 35 2.499 1.975 8.772 1.00 0.00 C ATOM 488 CG ARG A 35 3.657 1.996 9.756 1.00 0.00 C ATOM 489 CD ARG A 35 3.884 0.628 10.379 1.00 0.00 C ATOM 490 NE ARG A 35 4.947 -0.112 9.704 1.00 0.00 N ATOM 491 CZ ARG A 35 6.239 0.197 9.794 1.00 0.00 C ATOM 492 NH1 ARG A 35 6.631 1.229 10.531 1.00 0.00 N ATOM 493 NH2 ARG A 35 7.141 -0.529 9.148 1.00 0.00 N ATOM 0 H ARG A 35 1.048 2.254 6.551 1.00 0.00 H new ATOM 0 HA ARG A 35 2.663 4.055 8.257 1.00 0.00 H new ATOM 0 HB2 ARG A 35 1.562 2.044 9.325 1.00 0.00 H new ATOM 0 HB3 ARG A 35 2.492 1.017 8.252 1.00 0.00 H new ATOM 0 HG2 ARG A 35 4.564 2.319 9.245 1.00 0.00 H new ATOM 0 HG3 ARG A 35 3.456 2.725 10.541 1.00 0.00 H new ATOM 0 HD2 ARG A 35 4.138 0.747 11.432 1.00 0.00 H new ATOM 0 HD3 ARG A 35 2.959 0.053 10.337 1.00 0.00 H new ATOM 0 HE ARG A 35 4.684 -0.913 9.130 1.00 0.00 H new ATOM 0 HH11 ARG A 35 5.941 1.789 11.032 1.00 0.00 H new ATOM 0 HH12 ARG A 35 7.622 1.462 10.597 1.00 0.00 H new ATOM 0 HH21 ARG A 35 6.845 -1.324 8.582 1.00 0.00 H new ATOM 0 HH22 ARG A 35 8.131 -0.292 9.217 1.00 0.00 H new ATOM 507 N SER A 36 3.563 2.150 5.751 1.00 0.00 N ATOM 508 CA SER A 36 4.634 1.888 4.797 1.00 0.00 C ATOM 509 C SER A 36 4.070 1.569 3.416 1.00 0.00 C ATOM 510 O SER A 36 2.860 1.421 3.247 1.00 0.00 O ATOM 511 CB SER A 36 5.507 0.730 5.283 1.00 0.00 C ATOM 512 OG SER A 36 6.352 1.139 6.345 1.00 0.00 O ATOM 0 H SER A 36 2.675 1.704 5.521 1.00 0.00 H new ATOM 0 HA SER A 36 5.244 2.788 4.721 1.00 0.00 H new ATOM 0 HB2 SER A 36 4.874 -0.093 5.614 1.00 0.00 H new ATOM 0 HB3 SER A 36 6.111 0.355 4.457 1.00 0.00 H new ATOM 0 HG SER A 36 6.067 2.019 6.669 1.00 0.00 H new ATOM 518 N CYS A 37 4.957 1.465 2.431 1.00 0.00 N ATOM 519 CA CYS A 37 4.549 1.163 1.064 1.00 0.00 C ATOM 520 C CYS A 37 4.149 -0.303 0.924 1.00 0.00 C ATOM 521 O CYS A 37 3.325 -0.653 0.079 1.00 0.00 O ATOM 522 CB CYS A 37 5.683 1.489 0.089 1.00 0.00 C ATOM 523 SG CYS A 37 5.234 1.291 -1.666 1.00 0.00 S ATOM 0 H CYS A 37 5.962 1.585 2.554 1.00 0.00 H new ATOM 0 HA CYS A 37 3.683 1.780 0.826 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.008 2.516 0.256 1.00 0.00 H new ATOM 0 HB3 CYS A 37 6.534 0.845 0.310 1.00 0.00 H new ATOM 528 N GLU A 38 4.738 -1.156 1.757 1.00 0.00 N ATOM 529 CA GLU A 38 4.442 -2.584 1.724 1.00 0.00 C ATOM 530 C GLU A 38 2.951 -2.838 1.922 1.00 0.00 C ATOM 531 O GLU A 38 2.264 -2.069 2.594 1.00 0.00 O ATOM 532 CB GLU A 38 5.242 -3.317 2.803 1.00 0.00 C ATOM 533 CG GLU A 38 5.616 -4.740 2.422 1.00 0.00 C ATOM 534 CD GLU A 38 6.991 -5.136 2.922 1.00 0.00 C ATOM 535 OE1 GLU A 38 7.112 -6.218 3.534 1.00 0.00 O ATOM 536 OE2 GLU A 38 7.948 -4.363 2.702 1.00 0.00 O ATOM 0 H GLU A 38 5.422 -0.883 2.462 1.00 0.00 H new ATOM 0 HA GLU A 38 4.730 -2.965 0.744 1.00 0.00 H new ATOM 0 HB2 GLU A 38 6.152 -2.755 3.013 1.00 0.00 H new ATOM 0 HB3 GLU A 38 4.660 -3.338 3.724 1.00 0.00 H new ATOM 0 HG2 GLU A 38 4.874 -5.428 2.828 1.00 0.00 H new ATOM 0 HG3 GLU A 38 5.585 -4.842 1.337 1.00 0.00 H new ATOM 543 N CYS A 39 2.456 -3.921 1.331 1.00 0.00 N ATOM 544 CA CYS A 39 1.046 -4.276 1.441 1.00 0.00 C ATOM 545 C CYS A 39 0.871 -5.575 2.225 1.00 0.00 C ATOM 546 O CYS A 39 0.844 -6.660 1.644 1.00 0.00 O ATOM 547 CB CYS A 39 0.425 -4.419 0.051 1.00 0.00 C ATOM 548 SG CYS A 39 0.275 -2.848 -0.861 1.00 0.00 S ATOM 0 H CYS A 39 3.011 -4.568 0.771 1.00 0.00 H new ATOM 0 HA CYS A 39 0.537 -3.476 1.979 1.00 0.00 H new ATOM 0 HB2 CYS A 39 1.029 -5.111 -0.536 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -0.565 -4.865 0.151 1.00 0.00 H new ATOM 553 N PRO A 40 0.749 -5.481 3.561 1.00 0.00 N ATOM 554 CA PRO A 40 0.576 -6.655 4.422 1.00 0.00 C ATOM 555 C PRO A 40 -0.558 -7.558 3.950 1.00 0.00 C ATOM 556 O PRO A 40 -1.243 -7.253 2.974 1.00 0.00 O ATOM 557 CB PRO A 40 0.243 -6.049 5.787 1.00 0.00 C ATOM 558 CG PRO A 40 0.862 -4.695 5.760 1.00 0.00 C ATOM 559 CD PRO A 40 0.770 -4.225 4.334 1.00 0.00 C ATOM 0 HA PRO A 40 1.462 -7.290 4.427 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -0.834 -5.989 5.942 1.00 0.00 H new ATOM 0 HB3 PRO A 40 0.648 -6.654 6.598 1.00 0.00 H new ATOM 0 HG2 PRO A 40 0.338 -4.013 6.430 1.00 0.00 H new ATOM 0 HG3 PRO A 40 1.900 -4.734 6.092 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -0.129 -3.633 4.163 1.00 0.00 H new ATOM 0 HD3 PRO A 40 1.620 -3.600 4.061 1.00 0.00 H new ATOM 567 N SER A 41 -0.751 -8.672 4.649 1.00 0.00 N ATOM 568 CA SER A 41 -1.802 -9.621 4.301 1.00 0.00 C ATOM 569 C SER A 41 -3.063 -9.361 5.121 1.00 0.00 C ATOM 570 O SER A 41 -3.687 -10.291 5.631 1.00 0.00 O ATOM 571 CB SER A 41 -1.318 -11.055 4.526 1.00 0.00 C ATOM 572 OG SER A 41 -0.591 -11.164 5.737 1.00 0.00 O ATOM 0 H SER A 41 -0.193 -8.940 5.460 1.00 0.00 H new ATOM 0 HA SER A 41 -2.043 -9.488 3.246 1.00 0.00 H new ATOM 0 HB2 SER A 41 -2.173 -11.731 4.549 1.00 0.00 H new ATOM 0 HB3 SER A 41 -0.689 -11.365 3.691 1.00 0.00 H new ATOM 0 HG SER A 41 -0.294 -12.090 5.858 1.00 0.00 H new ATOM 578 N TYR A 42 -3.432 -8.090 5.242 1.00 0.00 N ATOM 579 CA TYR A 42 -4.618 -7.707 5.999 1.00 0.00 C ATOM 580 C TYR A 42 -5.752 -7.295 5.064 1.00 0.00 C ATOM 581 O TYR A 42 -5.922 -6.114 4.764 1.00 0.00 O ATOM 582 CB TYR A 42 -4.289 -6.560 6.957 1.00 0.00 C ATOM 583 CG TYR A 42 -3.831 -7.022 8.322 1.00 0.00 C ATOM 584 CD1 TYR A 42 -2.484 -7.022 8.660 1.00 0.00 C ATOM 585 CD2 TYR A 42 -4.746 -7.459 9.271 1.00 0.00 C ATOM 586 CE1 TYR A 42 -2.061 -7.444 9.907 1.00 0.00 C ATOM 587 CE2 TYR A 42 -4.331 -7.882 10.520 1.00 0.00 C ATOM 588 CZ TYR A 42 -2.989 -7.873 10.833 1.00 0.00 C ATOM 589 OH TYR A 42 -2.572 -8.293 12.075 1.00 0.00 O ATOM 0 H TYR A 42 -2.927 -7.308 4.826 1.00 0.00 H new ATOM 0 HA TYR A 42 -4.944 -8.572 6.577 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -3.511 -5.939 6.513 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -5.171 -5.931 7.073 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -1.755 -6.687 7.937 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -5.799 -7.469 9.029 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -1.010 -7.438 10.155 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -5.055 -8.218 11.247 1.00 0.00 H new ATOM 0 HH TYR A 42 -3.350 -8.561 12.608 1.00 0.00 H new ATOM 599 N PRO A 43 -6.547 -8.270 4.589 1.00 0.00 N ATOM 600 CA PRO A 43 -7.669 -8.003 3.683 1.00 0.00 C ATOM 601 C PRO A 43 -8.812 -7.271 4.378 1.00 0.00 C ATOM 602 O PRO A 43 -9.578 -6.548 3.741 1.00 0.00 O ATOM 603 CB PRO A 43 -8.115 -9.400 3.247 1.00 0.00 C ATOM 604 CG PRO A 43 -7.685 -10.298 4.354 1.00 0.00 C ATOM 605 CD PRO A 43 -6.414 -9.706 4.897 1.00 0.00 C ATOM 0 HA PRO A 43 -7.379 -7.357 2.855 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -9.194 -9.443 3.099 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -7.652 -9.686 2.303 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -8.450 -10.357 5.128 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -7.519 -11.313 3.992 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -6.316 -9.880 5.969 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -5.534 -10.139 4.422 1.00 0.00 H new ATOM 613 N GLY A 44 -8.921 -7.464 5.688 1.00 0.00 N ATOM 614 CA GLY A 44 -9.974 -6.815 6.448 1.00 0.00 C ATOM 615 C GLY A 44 -10.038 -7.301 7.882 1.00 0.00 C ATOM 616 O GLY A 44 -8.966 -7.456 8.505 1.00 0.00 O ATOM 617 OXT GLY A 44 -11.159 -7.526 8.384 1.00 0.00 O ATOM 0 H GLY A 44 -8.300 -8.058 6.237 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -9.812 -5.737 6.440 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -10.933 -6.997 5.963 1.00 0.00 H new