USER MOD reduce.3.24.130724 H: found=0, std=0, add=278, rem=0, adj=15 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 Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.0785 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -169:sc= -0.102 (180deg=-0.335) USER MOD Single : A 20 THR OG1 : rot 88:sc= 0.039 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.0461 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.179 USER MOD Single : A 26 SER OG : rot -35:sc= 0.853 USER MOD Single : A 28 SER OG : rot -92:sc= -1.41 USER MOD Single : A 29 SER OG : rot 160:sc= -1.08 USER MOD Single : A 30 HIS : no HE2:sc= -0.0205 K(o=-0.02,f=-4.1!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -46:sc= 1 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 42 N CYS A 4 12.809 6.745 -0.948 1.00 0.00 N ATOM 43 CA CYS A 4 11.551 6.480 -1.637 1.00 0.00 C ATOM 44 C CYS A 4 11.314 4.980 -1.781 1.00 0.00 C ATOM 45 O CYS A 4 12.010 4.301 -2.536 1.00 0.00 O ATOM 46 CB CYS A 4 11.552 7.142 -3.016 1.00 0.00 C ATOM 47 SG CYS A 4 11.447 8.961 -2.968 1.00 0.00 S ATOM 0 HA CYS A 4 10.743 6.901 -1.039 1.00 0.00 H new ATOM 0 HB2 CYS A 4 12.461 6.855 -3.544 1.00 0.00 H new ATOM 0 HB3 CYS A 4 10.712 6.755 -3.593 1.00 0.00 H new ATOM 52 N THR A 5 10.327 4.470 -1.052 1.00 0.00 N ATOM 53 CA THR A 5 9.997 3.051 -1.098 1.00 0.00 C ATOM 54 C THR A 5 9.017 2.758 -2.230 1.00 0.00 C ATOM 55 O THR A 5 7.862 3.182 -2.189 1.00 0.00 O ATOM 56 CB THR A 5 9.405 2.600 0.239 1.00 0.00 C ATOM 57 OG1 THR A 5 10.316 2.842 1.296 1.00 0.00 O ATOM 58 CG2 THR A 5 9.045 1.130 0.271 1.00 0.00 C ATOM 0 H THR A 5 9.742 5.019 -0.422 1.00 0.00 H new ATOM 0 HA THR A 5 10.915 2.494 -1.285 1.00 0.00 H new ATOM 0 HB THR A 5 8.492 3.183 0.361 1.00 0.00 H new ATOM 0 HG1 THR A 5 9.920 2.549 2.143 1.00 0.00 H new ATOM 0 HG21 THR A 5 8.631 0.878 1.247 1.00 0.00 H new ATOM 0 HG22 THR A 5 8.306 0.920 -0.502 1.00 0.00 H new ATOM 0 HG23 THR A 5 9.939 0.533 0.091 1.00 0.00 H new ATOM 66 N THR A 6 9.485 2.031 -3.239 1.00 0.00 N ATOM 67 CA THR A 6 8.649 1.683 -4.382 1.00 0.00 C ATOM 68 C THR A 6 7.571 0.680 -3.983 1.00 0.00 C ATOM 69 O THR A 6 7.830 -0.255 -3.226 1.00 0.00 O ATOM 70 CB THR A 6 9.505 1.107 -5.510 1.00 0.00 C ATOM 71 OG1 THR A 6 10.633 0.427 -4.987 1.00 0.00 O ATOM 72 CG2 THR A 6 10.010 2.158 -6.475 1.00 0.00 C ATOM 0 H THR A 6 10.438 1.672 -3.288 1.00 0.00 H new ATOM 0 HA THR A 6 8.161 2.592 -4.733 1.00 0.00 H new ATOM 0 HB THR A 6 8.848 0.425 -6.051 1.00 0.00 H new ATOM 0 HG1 THR A 6 11.167 0.064 -5.724 1.00 0.00 H new ATOM 0 HG21 THR A 6 10.610 1.682 -7.250 1.00 0.00 H new ATOM 0 HG22 THR A 6 9.163 2.668 -6.934 1.00 0.00 H new ATOM 0 HG23 THR A 6 10.621 2.882 -5.937 1.00 0.00 H new ATOM 80 N GLY A 7 6.362 0.882 -4.497 1.00 0.00 N ATOM 81 CA GLY A 7 5.264 -0.013 -4.183 1.00 0.00 C ATOM 82 C GLY A 7 3.969 0.393 -4.862 1.00 0.00 C ATOM 83 O GLY A 7 3.837 1.528 -5.320 1.00 0.00 O ATOM 0 H GLY A 7 6.123 1.649 -5.125 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.527 -1.026 -4.487 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.113 -0.033 -3.104 1.00 0.00 H new ATOM 87 N PRO A 8 2.987 -0.521 -4.943 1.00 0.00 N ATOM 88 CA PRO A 8 1.694 -0.238 -5.576 1.00 0.00 C ATOM 89 C PRO A 8 0.876 0.786 -4.796 1.00 0.00 C ATOM 90 O PRO A 8 0.037 1.486 -5.363 1.00 0.00 O ATOM 91 CB PRO A 8 0.989 -1.598 -5.577 1.00 0.00 C ATOM 92 CG PRO A 8 1.630 -2.360 -4.469 1.00 0.00 C ATOM 93 CD PRO A 8 3.059 -1.898 -4.423 1.00 0.00 C ATOM 0 HA PRO A 8 1.816 0.194 -6.570 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -0.083 -1.488 -5.413 1.00 0.00 H new ATOM 0 HB3 PRO A 8 1.115 -2.108 -6.532 1.00 0.00 H new ATOM 0 HG2 PRO A 8 1.127 -2.168 -3.521 1.00 0.00 H new ATOM 0 HG3 PRO A 8 1.572 -3.433 -4.649 1.00 0.00 H new ATOM 0 HD2 PRO A 8 3.458 -1.925 -3.409 1.00 0.00 H new ATOM 0 HD3 PRO A 8 3.705 -2.526 -5.036 1.00 0.00 H new ATOM 101 N CYS A 9 1.126 0.868 -3.493 1.00 0.00 N ATOM 102 CA CYS A 9 0.412 1.808 -2.637 1.00 0.00 C ATOM 103 C CYS A 9 1.280 3.020 -2.319 1.00 0.00 C ATOM 104 O CYS A 9 1.228 3.562 -1.215 1.00 0.00 O ATOM 105 CB CYS A 9 -0.019 1.121 -1.340 1.00 0.00 C ATOM 106 SG CYS A 9 -1.146 2.116 -0.311 1.00 0.00 S ATOM 0 H CYS A 9 1.817 0.296 -3.008 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.474 2.149 -3.172 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.506 0.177 -1.586 1.00 0.00 H new ATOM 0 HB3 CYS A 9 0.870 0.879 -0.757 1.00 0.00 H new ATOM 111 N CYS A 10 2.081 3.440 -3.293 1.00 0.00 N ATOM 112 CA CYS A 10 2.963 4.587 -3.115 1.00 0.00 C ATOM 113 C CYS A 10 3.392 5.161 -4.460 1.00 0.00 C ATOM 114 O CYS A 10 4.237 4.589 -5.149 1.00 0.00 O ATOM 115 CB CYS A 10 4.195 4.183 -2.304 1.00 0.00 C ATOM 116 SG CYS A 10 4.739 5.439 -1.101 1.00 0.00 S ATOM 0 H CYS A 10 2.137 3.003 -4.213 1.00 0.00 H new ATOM 0 HA CYS A 10 2.413 5.357 -2.574 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.979 3.256 -1.773 1.00 0.00 H new ATOM 0 HB3 CYS A 10 5.016 3.973 -2.990 1.00 0.00 H new ATOM 121 N ARG A 11 2.808 6.297 -4.827 1.00 0.00 N ATOM 122 CA ARG A 11 3.135 6.950 -6.088 1.00 0.00 C ATOM 123 C ARG A 11 4.595 7.391 -6.100 1.00 0.00 C ATOM 124 O ARG A 11 4.908 8.546 -5.814 1.00 0.00 O ATOM 125 CB ARG A 11 2.222 8.157 -6.314 1.00 0.00 C ATOM 126 CG ARG A 11 0.976 7.833 -7.121 1.00 0.00 C ATOM 127 CD ARG A 11 0.159 6.731 -6.466 1.00 0.00 C ATOM 128 NE ARG A 11 -1.158 6.585 -7.082 1.00 0.00 N ATOM 129 CZ ARG A 11 -1.363 6.021 -8.270 1.00 0.00 C ATOM 130 NH1 ARG A 11 -0.341 5.548 -8.972 1.00 0.00 N ATOM 131 NH2 ARG A 11 -2.593 5.928 -8.756 1.00 0.00 N ATOM 0 H ARG A 11 2.106 6.784 -4.269 1.00 0.00 H new ATOM 0 HA ARG A 11 2.980 6.234 -6.895 1.00 0.00 H new ATOM 0 HB2 ARG A 11 1.924 8.563 -5.347 1.00 0.00 H new ATOM 0 HB3 ARG A 11 2.785 8.937 -6.827 1.00 0.00 H new ATOM 0 HG2 ARG A 11 0.364 8.729 -7.223 1.00 0.00 H new ATOM 0 HG3 ARG A 11 1.262 7.526 -8.127 1.00 0.00 H new ATOM 0 HD2 ARG A 11 0.700 5.787 -6.538 1.00 0.00 H new ATOM 0 HD3 ARG A 11 0.040 6.950 -5.405 1.00 0.00 H new ATOM 0 HE ARG A 11 -1.968 6.936 -6.571 1.00 0.00 H new ATOM 0 HH11 ARG A 11 0.607 5.616 -8.602 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -0.503 5.117 -9.882 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -3.382 6.289 -8.219 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -2.750 5.496 -9.666 1.00 0.00 H new ATOM 145 N GLN A 12 5.485 6.459 -6.429 1.00 0.00 N ATOM 146 CA GLN A 12 6.916 6.744 -6.475 1.00 0.00 C ATOM 147 C GLN A 12 7.482 6.917 -5.071 1.00 0.00 C ATOM 148 O GLN A 12 8.308 6.123 -4.620 1.00 0.00 O ATOM 149 CB GLN A 12 7.189 8.000 -7.308 1.00 0.00 C ATOM 150 CG GLN A 12 6.398 8.054 -8.604 1.00 0.00 C ATOM 151 CD GLN A 12 7.164 8.728 -9.726 1.00 0.00 C ATOM 152 OE1 GLN A 12 7.773 8.063 -10.564 1.00 0.00 O ATOM 153 NE2 GLN A 12 7.135 10.055 -9.748 1.00 0.00 N ATOM 0 H GLN A 12 5.240 5.498 -6.668 1.00 0.00 H new ATOM 0 HA GLN A 12 7.411 5.895 -6.946 1.00 0.00 H new ATOM 0 HB2 GLN A 12 6.952 8.881 -6.711 1.00 0.00 H new ATOM 0 HB3 GLN A 12 8.253 8.048 -7.539 1.00 0.00 H new ATOM 0 HG2 GLN A 12 6.134 7.041 -8.907 1.00 0.00 H new ATOM 0 HG3 GLN A 12 5.464 8.590 -8.434 1.00 0.00 H new ATOM 0 HE21 GLN A 12 6.617 10.566 -9.033 1.00 0.00 H new ATOM 0 HE22 GLN A 12 7.631 10.564 -10.480 1.00 0.00 H new ATOM 162 N CYS A 13 7.034 7.962 -4.389 1.00 0.00 N ATOM 163 CA CYS A 13 7.497 8.247 -3.034 1.00 0.00 C ATOM 164 C CYS A 13 6.330 8.525 -2.088 1.00 0.00 C ATOM 165 O CYS A 13 6.397 8.209 -0.900 1.00 0.00 O ATOM 166 CB CYS A 13 8.453 9.442 -3.044 1.00 0.00 C ATOM 167 SG CYS A 13 9.806 9.322 -1.830 1.00 0.00 S ATOM 0 H CYS A 13 6.351 8.628 -4.750 1.00 0.00 H new ATOM 0 HA CYS A 13 8.022 7.364 -2.671 1.00 0.00 H new ATOM 0 HB2 CYS A 13 8.882 9.542 -4.041 1.00 0.00 H new ATOM 0 HB3 CYS A 13 7.884 10.351 -2.849 1.00 0.00 H new ATOM 172 N LYS A 14 5.264 9.122 -2.615 1.00 0.00 N ATOM 173 CA LYS A 14 4.092 9.444 -1.808 1.00 0.00 C ATOM 174 C LYS A 14 3.222 8.211 -1.589 1.00 0.00 C ATOM 175 O LYS A 14 2.880 7.504 -2.536 1.00 0.00 O ATOM 176 CB LYS A 14 3.272 10.546 -2.481 1.00 0.00 C ATOM 177 CG LYS A 14 4.113 11.707 -2.987 1.00 0.00 C ATOM 178 CD LYS A 14 3.256 12.757 -3.674 1.00 0.00 C ATOM 179 CE LYS A 14 2.745 12.267 -5.019 1.00 0.00 C ATOM 180 NZ LYS A 14 1.364 12.749 -5.298 1.00 0.00 N ATOM 0 H LYS A 14 5.188 9.392 -3.596 1.00 0.00 H new ATOM 0 HA LYS A 14 4.439 9.797 -0.837 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.719 10.117 -3.317 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.535 10.924 -1.772 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.648 12.161 -2.153 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.865 11.337 -3.684 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.411 13.014 -3.035 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.838 13.668 -3.815 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.415 12.609 -5.808 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.760 11.177 -5.038 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.053 12.393 -6.224 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.719 12.402 -4.559 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.354 13.789 -5.306 1.00 0.00 H new ATOM 194 N LEU A 15 2.866 7.961 -0.332 1.00 0.00 N ATOM 195 CA LEU A 15 2.034 6.814 0.014 1.00 0.00 C ATOM 196 C LEU A 15 0.562 7.209 0.075 1.00 0.00 C ATOM 197 O LEU A 15 0.229 8.358 0.368 1.00 0.00 O ATOM 198 CB LEU A 15 2.472 6.226 1.357 1.00 0.00 C ATOM 199 CG LEU A 15 2.724 7.253 2.462 1.00 0.00 C ATOM 200 CD1 LEU A 15 2.313 6.694 3.815 1.00 0.00 C ATOM 201 CD2 LEU A 15 4.187 7.669 2.478 1.00 0.00 C ATOM 0 H LEU A 15 3.141 8.538 0.463 1.00 0.00 H new ATOM 0 HA LEU A 15 2.158 6.059 -0.763 1.00 0.00 H new ATOM 0 HB2 LEU A 15 1.707 5.529 1.698 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.384 5.649 1.204 1.00 0.00 H new ATOM 0 HG LEU A 15 2.117 8.135 2.257 1.00 0.00 H new ATOM 0 HD11 LEU A 15 2.500 7.439 4.588 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.252 6.446 3.799 1.00 0.00 H new ATOM 0 HD13 LEU A 15 2.892 5.796 4.029 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.349 8.400 3.270 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.812 6.794 2.658 1.00 0.00 H new ATOM 0 HD23 LEU A 15 4.450 8.111 1.517 1.00 0.00 H new ATOM 213 N LYS A 16 -0.315 6.251 -0.204 1.00 0.00 N ATOM 214 CA LYS A 16 -1.752 6.501 -0.181 1.00 0.00 C ATOM 215 C LYS A 16 -2.231 6.800 1.237 1.00 0.00 C ATOM 216 O LYS A 16 -1.597 6.399 2.213 1.00 0.00 O ATOM 217 CB LYS A 16 -2.510 5.297 -0.744 1.00 0.00 C ATOM 218 CG LYS A 16 -2.025 4.861 -2.117 1.00 0.00 C ATOM 219 CD LYS A 16 -2.866 5.474 -3.225 1.00 0.00 C ATOM 220 CE LYS A 16 -2.291 5.162 -4.598 1.00 0.00 C ATOM 221 NZ LYS A 16 -3.351 5.096 -5.642 1.00 0.00 N ATOM 0 H LYS A 16 -0.057 5.295 -0.449 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.953 7.372 -0.804 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -2.413 4.461 -0.051 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.571 5.541 -0.803 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.983 5.153 -2.246 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.063 3.774 -2.189 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -3.886 5.095 -3.162 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.919 6.554 -3.088 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -1.562 5.926 -4.868 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.758 4.212 -4.561 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -2.952 4.702 -6.518 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -4.127 4.488 -5.311 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -3.716 6.052 -5.827 1.00 0.00 H new ATOM 235 N PRO A 17 -3.363 7.514 1.369 1.00 0.00 N ATOM 236 CA PRO A 17 -3.926 7.868 2.677 1.00 0.00 C ATOM 237 C PRO A 17 -4.207 6.641 3.537 1.00 0.00 C ATOM 238 O PRO A 17 -4.599 5.590 3.029 1.00 0.00 O ATOM 239 CB PRO A 17 -5.236 8.583 2.328 1.00 0.00 C ATOM 240 CG PRO A 17 -5.059 9.050 0.924 1.00 0.00 C ATOM 241 CD PRO A 17 -4.179 8.031 0.258 1.00 0.00 C ATOM 0 HA PRO A 17 -3.237 8.478 3.261 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -6.089 7.909 2.415 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -5.421 9.420 3.002 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -6.020 9.129 0.415 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -4.601 10.039 0.896 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -4.763 7.241 -0.214 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -3.562 8.479 -0.520 1.00 0.00 H new ATOM 249 N ALA A 18 -4.007 6.783 4.843 1.00 0.00 N ATOM 250 CA ALA A 18 -4.241 5.688 5.775 1.00 0.00 C ATOM 251 C ALA A 18 -5.704 5.256 5.755 1.00 0.00 C ATOM 252 O ALA A 18 -6.578 5.967 6.250 1.00 0.00 O ATOM 253 CB ALA A 18 -3.829 6.095 7.182 1.00 0.00 C ATOM 0 H ALA A 18 -3.683 7.646 5.279 1.00 0.00 H new ATOM 0 HA ALA A 18 -3.633 4.840 5.462 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.009 5.267 7.868 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -2.769 6.350 7.191 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -4.413 6.960 7.496 1.00 0.00 H new ATOM 259 N GLY A 19 -5.962 4.086 5.179 1.00 0.00 N ATOM 260 CA GLY A 19 -7.320 3.579 5.103 1.00 0.00 C ATOM 261 C GLY A 19 -7.815 3.451 3.675 1.00 0.00 C ATOM 262 O GLY A 19 -9.018 3.515 3.421 1.00 0.00 O ATOM 0 H GLY A 19 -5.255 3.480 4.763 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.368 2.605 5.589 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.984 4.244 5.656 1.00 0.00 H new ATOM 266 N THR A 20 -6.886 3.269 2.741 1.00 0.00 N ATOM 267 CA THR A 20 -7.235 3.130 1.332 1.00 0.00 C ATOM 268 C THR A 20 -6.739 1.798 0.780 1.00 0.00 C ATOM 269 O THR A 20 -5.657 1.331 1.138 1.00 0.00 O ATOM 270 CB THR A 20 -6.642 4.284 0.522 1.00 0.00 C ATOM 271 OG1 THR A 20 -7.083 5.531 1.030 1.00 0.00 O ATOM 272 CG2 THR A 20 -7.004 4.233 -0.947 1.00 0.00 C ATOM 0 H THR A 20 -5.886 3.214 2.935 1.00 0.00 H new ATOM 0 HA THR A 20 -8.321 3.157 1.247 1.00 0.00 H new ATOM 0 HB THR A 20 -5.561 4.178 0.617 1.00 0.00 H new ATOM 0 HG1 THR A 20 -6.476 5.829 1.739 1.00 0.00 H new ATOM 0 HG21 THR A 20 -6.551 5.080 -1.463 1.00 0.00 H new ATOM 0 HG22 THR A 20 -6.634 3.304 -1.381 1.00 0.00 H new ATOM 0 HG23 THR A 20 -8.088 4.278 -1.057 1.00 0.00 H new ATOM 280 N THR A 21 -7.536 1.190 -0.092 1.00 0.00 N ATOM 281 CA THR A 21 -7.176 -0.089 -0.692 1.00 0.00 C ATOM 282 C THR A 21 -6.225 0.109 -1.868 1.00 0.00 C ATOM 283 O THR A 21 -6.393 1.030 -2.667 1.00 0.00 O ATOM 284 CB THR A 21 -8.432 -0.834 -1.153 1.00 0.00 C ATOM 285 OG1 THR A 21 -9.600 -0.214 -0.646 1.00 0.00 O ATOM 286 CG2 THR A 21 -8.458 -2.284 -0.720 1.00 0.00 C ATOM 0 H THR A 21 -8.435 1.562 -0.399 1.00 0.00 H new ATOM 0 HA THR A 21 -6.667 -0.686 0.065 1.00 0.00 H new ATOM 0 HB THR A 21 -8.407 -0.795 -2.242 1.00 0.00 H new ATOM 0 HG1 THR A 21 -10.391 -0.705 -0.954 1.00 0.00 H new ATOM 0 HG21 THR A 21 -9.374 -2.754 -1.078 1.00 0.00 H new ATOM 0 HG22 THR A 21 -7.596 -2.804 -1.137 1.00 0.00 H new ATOM 0 HG23 THR A 21 -8.424 -2.339 0.368 1.00 0.00 H new ATOM 294 N CYS A 22 -5.226 -0.762 -1.968 1.00 0.00 N ATOM 295 CA CYS A 22 -4.247 -0.684 -3.047 1.00 0.00 C ATOM 296 C CYS A 22 -4.366 -1.887 -3.977 1.00 0.00 C ATOM 297 O CYS A 22 -4.201 -1.764 -5.191 1.00 0.00 O ATOM 298 CB CYS A 22 -2.830 -0.606 -2.475 1.00 0.00 C ATOM 299 SG CYS A 22 -2.497 -1.807 -1.145 1.00 0.00 S ATOM 0 H CYS A 22 -5.073 -1.530 -1.315 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.449 0.220 -3.622 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.115 -0.766 -3.282 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.659 0.400 -2.092 1.00 0.00 H new ATOM 304 N TRP A 23 -4.655 -3.049 -3.400 1.00 0.00 N ATOM 305 CA TRP A 23 -4.797 -4.274 -4.178 1.00 0.00 C ATOM 306 C TRP A 23 -6.267 -4.646 -4.344 1.00 0.00 C ATOM 307 O TRP A 23 -7.156 -3.922 -3.892 1.00 0.00 O ATOM 308 CB TRP A 23 -4.041 -5.421 -3.506 1.00 0.00 C ATOM 309 CG TRP A 23 -3.348 -6.325 -4.479 1.00 0.00 C ATOM 310 CD1 TRP A 23 -2.724 -5.960 -5.637 1.00 0.00 C ATOM 311 CD2 TRP A 23 -3.210 -7.747 -4.379 1.00 0.00 C ATOM 312 NE1 TRP A 23 -2.206 -7.068 -6.264 1.00 0.00 N ATOM 313 CE2 TRP A 23 -2.491 -8.177 -5.511 1.00 0.00 C ATOM 314 CE3 TRP A 23 -3.623 -8.699 -3.443 1.00 0.00 C ATOM 315 CZ2 TRP A 23 -2.178 -9.516 -5.730 1.00 0.00 C ATOM 316 CZ3 TRP A 23 -3.311 -10.028 -3.662 1.00 0.00 C ATOM 317 CH2 TRP A 23 -2.594 -10.426 -4.797 1.00 0.00 C ATOM 0 H TRP A 23 -4.795 -3.168 -2.397 1.00 0.00 H new ATOM 0 HA TRP A 23 -4.372 -4.098 -5.166 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -3.304 -5.007 -2.817 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -4.740 -6.008 -2.910 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -2.648 -4.948 -6.007 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -1.693 -7.065 -7.146 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -4.176 -8.402 -2.564 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -1.626 -9.825 -6.605 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -3.626 -10.772 -2.945 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -2.365 -11.472 -4.939 1.00 0.00 H new ATOM 328 N LYS A 24 -6.517 -5.778 -4.993 1.00 0.00 N ATOM 329 CA LYS A 24 -7.880 -6.247 -5.218 1.00 0.00 C ATOM 330 C LYS A 24 -7.883 -7.574 -5.970 1.00 0.00 C ATOM 331 O LYS A 24 -8.699 -8.454 -5.695 1.00 0.00 O ATOM 332 CB LYS A 24 -8.680 -5.204 -6.001 1.00 0.00 C ATOM 333 CG LYS A 24 -10.138 -5.113 -5.579 1.00 0.00 C ATOM 334 CD LYS A 24 -10.828 -3.917 -6.214 1.00 0.00 C ATOM 335 CE LYS A 24 -12.320 -4.156 -6.375 1.00 0.00 C ATOM 336 NZ LYS A 24 -12.959 -3.122 -7.236 1.00 0.00 N ATOM 0 H LYS A 24 -5.793 -6.388 -5.373 1.00 0.00 H new ATOM 0 HA LYS A 24 -8.348 -6.399 -4.245 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -8.212 -4.228 -5.873 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -8.632 -5.444 -7.063 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -10.658 -6.028 -5.864 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -10.200 -5.036 -4.493 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -10.664 -3.032 -5.599 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -10.384 -3.714 -7.188 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -12.485 -5.142 -6.809 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -12.795 -4.156 -5.394 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -13.976 -3.321 -7.321 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -12.824 -2.183 -6.809 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -12.523 -3.139 -8.180 1.00 0.00 H new ATOM 350 N THR A 25 -6.965 -7.710 -6.920 1.00 0.00 N ATOM 351 CA THR A 25 -6.859 -8.928 -7.714 1.00 0.00 C ATOM 352 C THR A 25 -6.621 -10.144 -6.824 1.00 0.00 C ATOM 353 O THR A 25 -6.413 -10.012 -5.618 1.00 0.00 O ATOM 354 CB THR A 25 -5.726 -8.800 -8.734 1.00 0.00 C ATOM 355 OG1 THR A 25 -5.673 -9.941 -9.571 1.00 0.00 O ATOM 356 CG2 THR A 25 -4.363 -8.634 -8.096 1.00 0.00 C ATOM 0 H THR A 25 -6.283 -6.991 -7.159 1.00 0.00 H new ATOM 0 HA THR A 25 -7.802 -9.068 -8.242 1.00 0.00 H new ATOM 0 HB THR A 25 -5.953 -7.901 -9.307 1.00 0.00 H new ATOM 0 HG1 THR A 25 -4.943 -9.839 -10.217 1.00 0.00 H new ATOM 0 HG21 THR A 25 -3.605 -8.549 -8.874 1.00 0.00 H new ATOM 0 HG22 THR A 25 -4.356 -7.733 -7.482 1.00 0.00 H new ATOM 0 HG23 THR A 25 -4.146 -9.500 -7.471 1.00 0.00 H new ATOM 364 N SER A 26 -6.653 -11.327 -7.428 1.00 0.00 N ATOM 365 CA SER A 26 -6.441 -12.571 -6.694 1.00 0.00 C ATOM 366 C SER A 26 -7.544 -12.801 -5.662 1.00 0.00 C ATOM 367 O SER A 26 -7.389 -13.611 -4.749 1.00 0.00 O ATOM 368 CB SER A 26 -5.077 -12.554 -6.002 1.00 0.00 C ATOM 369 OG SER A 26 -4.798 -13.802 -5.392 1.00 0.00 O ATOM 0 H SER A 26 -6.824 -11.451 -8.426 1.00 0.00 H new ATOM 0 HA SER A 26 -6.469 -13.390 -7.412 1.00 0.00 H new ATOM 0 HB2 SER A 26 -4.300 -12.320 -6.729 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.057 -11.766 -5.250 1.00 0.00 H new ATOM 0 HG SER A 26 -5.629 -14.191 -5.049 1.00 0.00 H new ATOM 375 N VAL A 27 -8.657 -12.086 -5.811 1.00 0.00 N ATOM 376 CA VAL A 27 -9.779 -12.218 -4.888 1.00 0.00 C ATOM 377 C VAL A 27 -9.426 -11.653 -3.519 1.00 0.00 C ATOM 378 O VAL A 27 -9.926 -12.118 -2.494 1.00 0.00 O ATOM 379 CB VAL A 27 -10.215 -13.688 -4.729 1.00 0.00 C ATOM 380 CG1 VAL A 27 -11.550 -13.776 -4.004 1.00 0.00 C ATOM 381 CG2 VAL A 27 -10.290 -14.375 -6.085 1.00 0.00 C ATOM 0 H VAL A 27 -8.805 -11.411 -6.561 1.00 0.00 H new ATOM 0 HA VAL A 27 -10.607 -11.651 -5.314 1.00 0.00 H new ATOM 0 HB VAL A 27 -9.467 -14.204 -4.127 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -11.840 -14.822 -3.902 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -11.457 -13.327 -3.015 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -12.310 -13.243 -4.575 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -10.599 -15.412 -5.951 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -11.014 -13.859 -6.715 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -9.310 -14.348 -6.561 1.00 0.00 H new ATOM 391 N SER A 28 -8.559 -10.646 -3.509 1.00 0.00 N ATOM 392 CA SER A 28 -8.135 -10.015 -2.265 1.00 0.00 C ATOM 393 C SER A 28 -7.761 -8.554 -2.493 1.00 0.00 C ATOM 394 O SER A 28 -7.046 -8.227 -3.440 1.00 0.00 O ATOM 395 CB SER A 28 -6.947 -10.771 -1.665 1.00 0.00 C ATOM 396 OG SER A 28 -5.733 -10.391 -2.289 1.00 0.00 O ATOM 0 H SER A 28 -8.136 -10.250 -4.348 1.00 0.00 H new ATOM 0 HA SER A 28 -8.971 -10.051 -1.566 1.00 0.00 H new ATOM 0 HB2 SER A 28 -6.888 -10.571 -0.595 1.00 0.00 H new ATOM 0 HB3 SER A 28 -7.099 -11.844 -1.781 1.00 0.00 H new ATOM 0 HG SER A 28 -5.547 -10.995 -3.038 1.00 0.00 H new ATOM 402 N SER A 29 -8.248 -7.681 -1.617 1.00 0.00 N ATOM 403 CA SER A 29 -7.964 -6.254 -1.721 1.00 0.00 C ATOM 404 C SER A 29 -7.363 -5.724 -0.424 1.00 0.00 C ATOM 405 O SER A 29 -8.073 -5.188 0.427 1.00 0.00 O ATOM 406 CB SER A 29 -9.241 -5.482 -2.058 1.00 0.00 C ATOM 407 OG SER A 29 -10.198 -6.324 -2.678 1.00 0.00 O ATOM 0 H SER A 29 -8.841 -7.937 -0.827 1.00 0.00 H new ATOM 0 HA SER A 29 -7.239 -6.110 -2.522 1.00 0.00 H new ATOM 0 HB2 SER A 29 -9.663 -5.056 -1.148 1.00 0.00 H new ATOM 0 HB3 SER A 29 -9.002 -4.649 -2.719 1.00 0.00 H new ATOM 0 HG SER A 29 -11.089 -5.924 -2.595 1.00 0.00 H new ATOM 413 N HIS A 30 -6.051 -5.877 -0.279 1.00 0.00 N ATOM 414 CA HIS A 30 -5.354 -5.414 0.915 1.00 0.00 C ATOM 415 C HIS A 30 -5.530 -3.911 1.101 1.00 0.00 C ATOM 416 O HIS A 30 -5.702 -3.171 0.131 1.00 0.00 O ATOM 417 CB HIS A 30 -3.866 -5.758 0.827 1.00 0.00 C ATOM 418 CG HIS A 30 -3.567 -7.199 1.101 1.00 0.00 C ATOM 419 ND1 HIS A 30 -2.593 -7.612 1.985 1.00 0.00 N ATOM 420 CD2 HIS A 30 -4.121 -8.330 0.601 1.00 0.00 C ATOM 421 CE1 HIS A 30 -2.559 -8.932 2.016 1.00 0.00 C ATOM 422 NE2 HIS A 30 -3.477 -9.392 1.186 1.00 0.00 N ATOM 0 H HIS A 30 -5.449 -6.318 -0.974 1.00 0.00 H new ATOM 0 HA HIS A 30 -5.787 -5.921 1.777 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.501 -5.503 -0.168 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -3.316 -5.140 1.537 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -1.992 -6.994 2.530 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -4.920 -8.386 -0.123 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -1.893 -9.533 2.618 1.00 0.00 H new ATOM 431 N TYR A 31 -5.487 -3.465 2.352 1.00 0.00 N ATOM 432 CA TYR A 31 -5.642 -2.050 2.665 1.00 0.00 C ATOM 433 C TYR A 31 -4.292 -1.408 2.968 1.00 0.00 C ATOM 434 O TYR A 31 -3.274 -2.094 3.064 1.00 0.00 O ATOM 435 CB TYR A 31 -6.584 -1.870 3.857 1.00 0.00 C ATOM 436 CG TYR A 31 -8.046 -1.828 3.474 1.00 0.00 C ATOM 437 CD1 TYR A 31 -8.556 -2.687 2.508 1.00 0.00 C ATOM 438 CD2 TYR A 31 -8.917 -0.929 4.078 1.00 0.00 C ATOM 439 CE1 TYR A 31 -9.892 -2.651 2.155 1.00 0.00 C ATOM 440 CE2 TYR A 31 -10.254 -0.887 3.730 1.00 0.00 C ATOM 441 CZ TYR A 31 -10.736 -1.750 2.769 1.00 0.00 C ATOM 442 OH TYR A 31 -12.067 -1.711 2.420 1.00 0.00 O ATOM 0 H TYR A 31 -5.346 -4.064 3.166 1.00 0.00 H new ATOM 0 HA TYR A 31 -6.071 -1.556 1.793 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -6.425 -2.687 4.561 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -6.327 -0.947 4.376 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -7.898 -3.394 2.025 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -8.543 -0.252 4.832 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -10.273 -3.325 1.402 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -10.918 -0.182 4.208 1.00 0.00 H new ATOM 0 HH TYR A 31 -12.523 -1.022 2.946 1.00 0.00 H new ATOM 452 N CYS A 32 -4.291 -0.088 3.116 1.00 0.00 N ATOM 453 CA CYS A 32 -3.066 0.648 3.407 1.00 0.00 C ATOM 454 C CYS A 32 -3.221 1.478 4.678 1.00 0.00 C ATOM 455 O CYS A 32 -4.148 2.277 4.800 1.00 0.00 O ATOM 456 CB CYS A 32 -2.702 1.556 2.230 1.00 0.00 C ATOM 457 SG CYS A 32 -1.066 1.213 1.505 1.00 0.00 S ATOM 0 H CYS A 32 -5.125 0.495 3.039 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.264 -0.073 3.562 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -3.461 1.450 1.455 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -2.730 2.593 2.563 1.00 0.00 H new ATOM 462 N THR A 33 -2.305 1.284 5.621 1.00 0.00 N ATOM 463 CA THR A 33 -2.341 2.018 6.881 1.00 0.00 C ATOM 464 C THR A 33 -1.406 3.224 6.841 1.00 0.00 C ATOM 465 O THR A 33 -1.008 3.746 7.883 1.00 0.00 O ATOM 466 CB THR A 33 -1.955 1.098 8.040 1.00 0.00 C ATOM 467 OG1 THR A 33 -2.077 1.774 9.279 1.00 0.00 O ATOM 468 CG2 THR A 33 -0.539 0.574 7.941 1.00 0.00 C ATOM 0 H THR A 33 -1.530 0.626 5.537 1.00 0.00 H new ATOM 0 HA THR A 33 -3.359 2.378 7.032 1.00 0.00 H new ATOM 0 HB THR A 33 -2.643 0.255 7.981 1.00 0.00 H new ATOM 0 HG1 THR A 33 -1.666 2.661 9.210 1.00 0.00 H new ATOM 0 HG21 THR A 33 -0.330 -0.072 8.794 1.00 0.00 H new ATOM 0 HG22 THR A 33 -0.425 0.005 7.018 1.00 0.00 H new ATOM 0 HG23 THR A 33 0.159 1.411 7.940 1.00 0.00 H new ATOM 476 N GLY A 34 -1.058 3.665 5.634 1.00 0.00 N ATOM 477 CA GLY A 34 -0.174 4.808 5.486 1.00 0.00 C ATOM 478 C GLY A 34 1.106 4.666 6.289 1.00 0.00 C ATOM 479 O GLY A 34 1.709 5.662 6.688 1.00 0.00 O ATOM 0 H GLY A 34 -1.373 3.251 4.757 1.00 0.00 H new ATOM 0 HA2 GLY A 34 0.075 4.936 4.433 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -0.698 5.710 5.801 1.00 0.00 H new ATOM 483 N ARG A 35 1.518 3.425 6.528 1.00 0.00 N ATOM 484 CA ARG A 35 2.732 3.158 7.291 1.00 0.00 C ATOM 485 C ARG A 35 3.902 2.846 6.364 1.00 0.00 C ATOM 486 O ARG A 35 5.046 3.198 6.652 1.00 0.00 O ATOM 487 CB ARG A 35 2.507 1.992 8.256 1.00 0.00 C ATOM 488 CG ARG A 35 1.808 2.395 9.544 1.00 0.00 C ATOM 489 CD ARG A 35 2.566 3.497 10.268 1.00 0.00 C ATOM 490 NE ARG A 35 2.529 3.325 11.718 1.00 0.00 N ATOM 491 CZ ARG A 35 3.302 2.469 12.383 1.00 0.00 C ATOM 492 NH1 ARG A 35 4.172 1.706 11.732 1.00 0.00 N ATOM 493 NH2 ARG A 35 3.206 2.376 13.702 1.00 0.00 N ATOM 0 H ARG A 35 1.030 2.590 6.205 1.00 0.00 H new ATOM 0 HA ARG A 35 2.975 4.054 7.863 1.00 0.00 H new ATOM 0 HB2 ARG A 35 1.915 1.226 7.755 1.00 0.00 H new ATOM 0 HB3 ARG A 35 3.469 1.542 8.500 1.00 0.00 H new ATOM 0 HG2 ARG A 35 0.797 2.734 9.320 1.00 0.00 H new ATOM 0 HG3 ARG A 35 1.715 1.527 10.196 1.00 0.00 H new ATOM 0 HD2 ARG A 35 3.602 3.506 9.930 1.00 0.00 H new ATOM 0 HD3 ARG A 35 2.137 4.464 10.007 1.00 0.00 H new ATOM 0 HE ARG A 35 1.872 3.894 12.252 1.00 0.00 H new ATOM 0 HH11 ARG A 35 4.251 1.774 10.717 1.00 0.00 H new ATOM 0 HH12 ARG A 35 4.762 1.052 12.247 1.00 0.00 H new ATOM 0 HH21 ARG A 35 2.540 2.960 14.207 1.00 0.00 H new ATOM 0 HH22 ARG A 35 3.798 1.720 14.211 1.00 0.00 H new ATOM 507 N SER A 36 3.608 2.184 5.250 1.00 0.00 N ATOM 508 CA SER A 36 4.636 1.825 4.281 1.00 0.00 C ATOM 509 C SER A 36 4.129 2.013 2.855 1.00 0.00 C ATOM 510 O SER A 36 2.923 2.050 2.614 1.00 0.00 O ATOM 511 CB SER A 36 5.080 0.376 4.490 1.00 0.00 C ATOM 512 OG SER A 36 6.167 0.301 5.396 1.00 0.00 O ATOM 0 H SER A 36 2.666 1.885 4.996 1.00 0.00 H new ATOM 0 HA SER A 36 5.490 2.485 4.434 1.00 0.00 H new ATOM 0 HB2 SER A 36 4.245 -0.212 4.870 1.00 0.00 H new ATOM 0 HB3 SER A 36 5.369 -0.061 3.534 1.00 0.00 H new ATOM 0 HG SER A 36 6.431 -0.635 5.514 1.00 0.00 H new ATOM 518 N CYS A 37 5.059 2.130 1.913 1.00 0.00 N ATOM 519 CA CYS A 37 4.708 2.313 0.510 1.00 0.00 C ATOM 520 C CYS A 37 4.146 1.026 -0.086 1.00 0.00 C ATOM 521 O CYS A 37 3.363 1.060 -1.035 1.00 0.00 O ATOM 522 CB CYS A 37 5.932 2.768 -0.286 1.00 0.00 C ATOM 523 SG CYS A 37 6.292 4.549 -0.143 1.00 0.00 S ATOM 0 H CYS A 37 6.062 2.101 2.096 1.00 0.00 H new ATOM 0 HA CYS A 37 3.938 3.082 0.451 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.802 2.204 0.051 1.00 0.00 H new ATOM 0 HB3 CYS A 37 5.781 2.522 -1.337 1.00 0.00 H new ATOM 528 N GLU A 38 4.549 -0.109 0.478 1.00 0.00 N ATOM 529 CA GLU A 38 4.083 -1.406 0.002 1.00 0.00 C ATOM 530 C GLU A 38 2.906 -1.901 0.837 1.00 0.00 C ATOM 531 O GLU A 38 2.891 -1.749 2.058 1.00 0.00 O ATOM 532 CB GLU A 38 5.221 -2.428 0.047 1.00 0.00 C ATOM 533 CG GLU A 38 6.471 -1.979 -0.691 1.00 0.00 C ATOM 534 CD GLU A 38 7.372 -3.138 -1.070 1.00 0.00 C ATOM 535 OE1 GLU A 38 7.992 -3.079 -2.153 1.00 0.00 O ATOM 536 OE2 GLU A 38 7.457 -4.106 -0.285 1.00 0.00 O ATOM 0 H GLU A 38 5.197 -0.156 1.265 1.00 0.00 H new ATOM 0 HA GLU A 38 3.750 -1.289 -1.029 1.00 0.00 H new ATOM 0 HB2 GLU A 38 5.476 -2.630 1.087 1.00 0.00 H new ATOM 0 HB3 GLU A 38 4.872 -3.367 -0.384 1.00 0.00 H new ATOM 0 HG2 GLU A 38 6.182 -1.438 -1.592 1.00 0.00 H new ATOM 0 HG3 GLU A 38 7.027 -1.281 -0.065 1.00 0.00 H new ATOM 543 N CYS A 39 1.921 -2.493 0.169 1.00 0.00 N ATOM 544 CA CYS A 39 0.739 -3.009 0.850 1.00 0.00 C ATOM 545 C CYS A 39 1.122 -4.076 1.874 1.00 0.00 C ATOM 546 O CYS A 39 2.096 -4.805 1.688 1.00 0.00 O ATOM 547 CB CYS A 39 -0.247 -3.591 -0.164 1.00 0.00 C ATOM 548 SG CYS A 39 -0.626 -2.478 -1.556 1.00 0.00 S ATOM 0 H CYS A 39 1.918 -2.627 -0.842 1.00 0.00 H new ATOM 0 HA CYS A 39 0.263 -2.181 1.375 1.00 0.00 H new ATOM 0 HB2 CYS A 39 0.161 -4.522 -0.558 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -1.175 -3.841 0.350 1.00 0.00 H new ATOM 553 N PRO A 40 0.356 -4.180 2.974 1.00 0.00 N ATOM 554 CA PRO A 40 0.620 -5.164 4.028 1.00 0.00 C ATOM 555 C PRO A 40 0.294 -6.587 3.587 1.00 0.00 C ATOM 556 O PRO A 40 -0.175 -6.809 2.471 1.00 0.00 O ATOM 557 CB PRO A 40 -0.313 -4.729 5.160 1.00 0.00 C ATOM 558 CG PRO A 40 -1.432 -4.024 4.475 1.00 0.00 C ATOM 559 CD PRO A 40 -0.826 -3.350 3.275 1.00 0.00 C ATOM 0 HA PRO A 40 1.673 -5.188 4.309 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -0.673 -5.587 5.728 1.00 0.00 H new ATOM 0 HB3 PRO A 40 0.198 -4.072 5.864 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -2.210 -4.726 4.176 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -1.898 -3.295 5.138 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -1.521 -3.323 2.436 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -0.548 -2.319 3.492 1.00 0.00 H new ATOM 567 N SER A 41 0.547 -7.547 4.470 1.00 0.00 N ATOM 568 CA SER A 41 0.280 -8.949 4.172 1.00 0.00 C ATOM 569 C SER A 41 -0.949 -9.442 4.929 1.00 0.00 C ATOM 570 O SER A 41 -0.996 -10.587 5.379 1.00 0.00 O ATOM 571 CB SER A 41 1.494 -9.808 4.531 1.00 0.00 C ATOM 572 OG SER A 41 2.394 -9.902 3.440 1.00 0.00 O ATOM 0 H SER A 41 0.937 -7.380 5.398 1.00 0.00 H new ATOM 0 HA SER A 41 0.085 -9.037 3.103 1.00 0.00 H new ATOM 0 HB2 SER A 41 2.005 -9.378 5.392 1.00 0.00 H new ATOM 0 HB3 SER A 41 1.164 -10.806 4.821 1.00 0.00 H new ATOM 0 HG SER A 41 3.162 -10.455 3.696 1.00 0.00 H new ATOM 578 N TYR A 42 -1.942 -8.570 5.066 1.00 0.00 N ATOM 579 CA TYR A 42 -3.172 -8.916 5.768 1.00 0.00 C ATOM 580 C TYR A 42 -4.393 -8.380 5.024 1.00 0.00 C ATOM 581 O TYR A 42 -4.312 -7.369 4.327 1.00 0.00 O ATOM 582 CB TYR A 42 -3.144 -8.360 7.193 1.00 0.00 C ATOM 583 CG TYR A 42 -2.248 -9.138 8.130 1.00 0.00 C ATOM 584 CD1 TYR A 42 -0.884 -8.881 8.191 1.00 0.00 C ATOM 585 CD2 TYR A 42 -2.767 -10.130 8.953 1.00 0.00 C ATOM 586 CE1 TYR A 42 -0.062 -9.591 9.045 1.00 0.00 C ATOM 587 CE2 TYR A 42 -1.951 -10.843 9.811 1.00 0.00 C ATOM 588 CZ TYR A 42 -0.600 -10.570 9.853 1.00 0.00 C ATOM 589 OH TYR A 42 0.215 -11.279 10.706 1.00 0.00 O ATOM 0 H TYR A 42 -1.919 -7.618 4.700 1.00 0.00 H new ATOM 0 HA TYR A 42 -3.243 -10.003 5.811 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -2.810 -7.323 7.163 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -4.158 -8.357 7.593 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -0.459 -8.114 7.561 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -3.824 -10.347 8.922 1.00 0.00 H new ATOM 0 HE1 TYR A 42 0.997 -9.380 9.079 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -2.369 -11.610 10.445 1.00 0.00 H new ATOM 0 HH TYR A 42 -0.321 -11.930 11.205 1.00 0.00 H new ATOM 599 N PRO A 43 -5.547 -9.056 5.163 1.00 0.00 N ATOM 600 CA PRO A 43 -6.789 -8.642 4.501 1.00 0.00 C ATOM 601 C PRO A 43 -7.359 -7.356 5.089 1.00 0.00 C ATOM 602 O PRO A 43 -8.057 -6.606 4.407 1.00 0.00 O ATOM 603 CB PRO A 43 -7.738 -9.814 4.758 1.00 0.00 C ATOM 604 CG PRO A 43 -7.226 -10.449 6.005 1.00 0.00 C ATOM 605 CD PRO A 43 -5.733 -10.272 5.976 1.00 0.00 C ATOM 0 HA PRO A 43 -6.634 -8.427 3.444 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -8.766 -9.472 4.881 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -7.734 -10.517 3.925 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -7.658 -9.979 6.888 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -7.493 -11.505 6.043 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -5.323 -10.151 6.979 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -5.235 -11.133 5.530 1.00 0.00 H new ATOM 613 N GLY A 44 -7.056 -7.107 6.359 1.00 0.00 N ATOM 614 CA GLY A 44 -7.546 -5.911 7.017 1.00 0.00 C ATOM 615 C GLY A 44 -7.789 -6.122 8.499 1.00 0.00 C ATOM 616 O GLY A 44 -7.436 -7.205 9.009 1.00 0.00 O ATOM 617 OXT GLY A 44 -8.330 -5.203 9.148 1.00 0.00 O ATOM 0 H GLY A 44 -6.480 -7.712 6.944 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -6.825 -5.104 6.881 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -8.474 -5.593 6.542 1.00 0.00 H new