USER MOD reduce.3.24.130724 H: found=0, std=0, add=278, rem=0, adj=14 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= 0.0027 USER MOD Single : A 12 GLN : amide:sc= -0.0858 K(o=-0.086,f=-1.6!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 102:sc= -0.527 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot -95:sc= 1.23 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0.00325 USER MOD Single : A 30 HIS : no HE2:sc= -1.33 K(o=-1.3,f=-5.3!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= -0.361 USER MOD Single : A 36 SER OG : rot 180:sc= -0.281 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 10.923 7.870 0.653 1.00 0.00 N ATOM 43 CA CYS A 4 10.014 7.616 -0.463 1.00 0.00 C ATOM 44 C CYS A 4 9.490 6.185 -0.434 1.00 0.00 C ATOM 45 O CYS A 4 8.300 5.953 -0.222 1.00 0.00 O ATOM 46 CB CYS A 4 10.707 7.894 -1.800 1.00 0.00 C ATOM 47 SG CYS A 4 10.844 9.663 -2.214 1.00 0.00 S ATOM 0 HA CYS A 4 9.166 8.293 -0.358 1.00 0.00 H new ATOM 0 HB2 CYS A 4 11.706 7.459 -1.776 1.00 0.00 H new ATOM 0 HB3 CYS A 4 10.158 7.388 -2.594 1.00 0.00 H new ATOM 52 N THR A 5 10.385 5.232 -0.652 1.00 0.00 N ATOM 53 CA THR A 5 10.019 3.820 -0.655 1.00 0.00 C ATOM 54 C THR A 5 9.038 3.520 -1.785 1.00 0.00 C ATOM 55 O THR A 5 8.191 4.347 -2.122 1.00 0.00 O ATOM 56 CB THR A 5 9.412 3.424 0.693 1.00 0.00 C ATOM 57 OG1 THR A 5 10.345 3.624 1.740 1.00 0.00 O ATOM 58 CG2 THR A 5 8.964 1.979 0.750 1.00 0.00 C ATOM 0 H THR A 5 11.373 5.410 -0.830 1.00 0.00 H new ATOM 0 HA THR A 5 10.923 3.233 -0.818 1.00 0.00 H new ATOM 0 HB THR A 5 8.537 4.063 0.813 1.00 0.00 H new ATOM 0 HG1 THR A 5 9.939 3.367 2.594 1.00 0.00 H new ATOM 0 HG21 THR A 5 8.544 1.767 1.733 1.00 0.00 H new ATOM 0 HG22 THR A 5 8.207 1.802 -0.014 1.00 0.00 H new ATOM 0 HG23 THR A 5 9.818 1.326 0.572 1.00 0.00 H new ATOM 66 N THR A 6 9.162 2.333 -2.370 1.00 0.00 N ATOM 67 CA THR A 6 8.289 1.926 -3.465 1.00 0.00 C ATOM 68 C THR A 6 7.256 0.908 -2.993 1.00 0.00 C ATOM 69 O THR A 6 7.454 0.227 -1.987 1.00 0.00 O ATOM 70 CB THR A 6 9.114 1.338 -4.611 1.00 0.00 C ATOM 71 OG1 THR A 6 10.168 0.536 -4.109 1.00 0.00 O ATOM 72 CG2 THR A 6 9.725 2.391 -5.510 1.00 0.00 C ATOM 0 H THR A 6 9.858 1.636 -2.104 1.00 0.00 H new ATOM 0 HA THR A 6 7.762 2.811 -3.821 1.00 0.00 H new ATOM 0 HB THR A 6 8.413 0.746 -5.198 1.00 0.00 H new ATOM 0 HG1 THR A 6 10.683 0.167 -4.857 1.00 0.00 H new ATOM 0 HG21 THR A 6 10.297 1.906 -6.301 1.00 0.00 H new ATOM 0 HG22 THR A 6 8.933 2.996 -5.952 1.00 0.00 H new ATOM 0 HG23 THR A 6 10.386 3.030 -4.925 1.00 0.00 H new ATOM 80 N GLY A 7 6.153 0.810 -3.729 1.00 0.00 N ATOM 81 CA GLY A 7 5.103 -0.127 -3.372 1.00 0.00 C ATOM 82 C GLY A 7 3.752 0.278 -3.932 1.00 0.00 C ATOM 83 O GLY A 7 3.549 1.438 -4.288 1.00 0.00 O ATOM 0 H GLY A 7 5.968 1.363 -4.566 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.364 -1.119 -3.741 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.037 -0.198 -2.286 1.00 0.00 H new ATOM 87 N PRO A 8 2.799 -0.665 -4.022 1.00 0.00 N ATOM 88 CA PRO A 8 1.458 -0.385 -4.546 1.00 0.00 C ATOM 89 C PRO A 8 0.807 0.818 -3.870 1.00 0.00 C ATOM 90 O PRO A 8 -0.069 1.465 -4.444 1.00 0.00 O ATOM 91 CB PRO A 8 0.678 -1.663 -4.228 1.00 0.00 C ATOM 92 CG PRO A 8 1.713 -2.732 -4.163 1.00 0.00 C ATOM 93 CD PRO A 8 2.953 -2.076 -3.620 1.00 0.00 C ATOM 0 HA PRO A 8 1.481 -0.135 -5.607 1.00 0.00 H new ATOM 0 HB2 PRO A 8 0.141 -1.574 -3.284 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -0.064 -1.876 -4.998 1.00 0.00 H new ATOM 0 HG2 PRO A 8 1.390 -3.549 -3.518 1.00 0.00 H new ATOM 0 HG3 PRO A 8 1.897 -3.158 -5.149 1.00 0.00 H new ATOM 0 HD2 PRO A 8 3.021 -2.180 -2.537 1.00 0.00 H new ATOM 0 HD3 PRO A 8 3.857 -2.517 -4.040 1.00 0.00 H new ATOM 101 N CYS A 9 1.238 1.110 -2.647 1.00 0.00 N ATOM 102 CA CYS A 9 0.695 2.235 -1.894 1.00 0.00 C ATOM 103 C CYS A 9 1.329 3.550 -2.337 1.00 0.00 C ATOM 104 O CYS A 9 0.674 4.592 -2.350 1.00 0.00 O ATOM 105 CB CYS A 9 0.921 2.027 -0.395 1.00 0.00 C ATOM 106 SG CYS A 9 -0.370 2.759 0.661 1.00 0.00 S ATOM 0 H CYS A 9 1.961 0.584 -2.157 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.376 2.287 -2.092 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.978 0.958 -0.192 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.885 2.455 -0.121 1.00 0.00 H new ATOM 111 N CYS A 10 2.607 3.494 -2.697 1.00 0.00 N ATOM 112 CA CYS A 10 3.329 4.683 -3.138 1.00 0.00 C ATOM 113 C CYS A 10 3.583 4.642 -4.641 1.00 0.00 C ATOM 114 O CYS A 10 4.150 3.680 -5.160 1.00 0.00 O ATOM 115 CB CYS A 10 4.659 4.803 -2.391 1.00 0.00 C ATOM 116 SG CYS A 10 4.540 4.482 -0.602 1.00 0.00 S ATOM 0 H CYS A 10 3.164 2.639 -2.692 1.00 0.00 H new ATOM 0 HA CYS A 10 2.712 5.554 -2.915 1.00 0.00 H new ATOM 0 HB2 CYS A 10 5.373 4.104 -2.828 1.00 0.00 H new ATOM 0 HB3 CYS A 10 5.060 5.805 -2.543 1.00 0.00 H new ATOM 121 N ARG A 11 3.161 5.693 -5.336 1.00 0.00 N ATOM 122 CA ARG A 11 3.344 5.777 -6.780 1.00 0.00 C ATOM 123 C ARG A 11 4.798 6.084 -7.125 1.00 0.00 C ATOM 124 O ARG A 11 5.522 5.225 -7.627 1.00 0.00 O ATOM 125 CB ARG A 11 2.428 6.851 -7.370 1.00 0.00 C ATOM 126 CG ARG A 11 2.548 6.991 -8.879 1.00 0.00 C ATOM 127 CD ARG A 11 1.659 8.106 -9.407 1.00 0.00 C ATOM 128 NE ARG A 11 0.240 7.802 -9.238 1.00 0.00 N ATOM 129 CZ ARG A 11 -0.728 8.711 -9.322 1.00 0.00 C ATOM 130 NH1 ARG A 11 -0.435 9.982 -9.572 1.00 0.00 N ATOM 131 NH2 ARG A 11 -1.993 8.350 -9.155 1.00 0.00 N ATOM 0 H ARG A 11 2.690 6.498 -4.923 1.00 0.00 H new ATOM 0 HA ARG A 11 3.083 4.811 -7.212 1.00 0.00 H new ATOM 0 HB2 ARG A 11 1.395 6.615 -7.116 1.00 0.00 H new ATOM 0 HB3 ARG A 11 2.659 7.809 -6.905 1.00 0.00 H new ATOM 0 HG2 ARG A 11 3.585 7.194 -9.145 1.00 0.00 H new ATOM 0 HG3 ARG A 11 2.275 6.050 -9.356 1.00 0.00 H new ATOM 0 HD2 ARG A 11 1.895 9.035 -8.887 1.00 0.00 H new ATOM 0 HD3 ARG A 11 1.871 8.269 -10.464 1.00 0.00 H new ATOM 0 HE ARG A 11 -0.024 6.836 -9.044 1.00 0.00 H new ATOM 0 HH11 ARG A 11 0.536 10.266 -9.701 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -1.181 10.674 -9.635 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -2.224 7.375 -8.962 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -2.735 9.047 -9.219 1.00 0.00 H new ATOM 145 N GLN A 12 5.218 7.316 -6.853 1.00 0.00 N ATOM 146 CA GLN A 12 6.586 7.737 -7.135 1.00 0.00 C ATOM 147 C GLN A 12 7.354 8.008 -5.844 1.00 0.00 C ATOM 148 O GLN A 12 8.581 7.905 -5.808 1.00 0.00 O ATOM 149 CB GLN A 12 6.584 8.991 -8.012 1.00 0.00 C ATOM 150 CG GLN A 12 7.906 9.240 -8.720 1.00 0.00 C ATOM 151 CD GLN A 12 8.054 10.674 -9.190 1.00 0.00 C ATOM 152 OE1 GLN A 12 7.454 11.589 -8.627 1.00 0.00 O ATOM 153 NE2 GLN A 12 8.858 10.876 -10.228 1.00 0.00 N ATOM 0 H GLN A 12 4.631 8.040 -6.438 1.00 0.00 H new ATOM 0 HA GLN A 12 7.084 6.927 -7.668 1.00 0.00 H new ATOM 0 HB2 GLN A 12 5.793 8.902 -8.757 1.00 0.00 H new ATOM 0 HB3 GLN A 12 6.344 9.856 -7.394 1.00 0.00 H new ATOM 0 HG2 GLN A 12 8.727 8.996 -8.046 1.00 0.00 H new ATOM 0 HG3 GLN A 12 7.987 8.571 -9.576 1.00 0.00 H new ATOM 0 HE21 GLN A 12 9.336 10.087 -10.664 1.00 0.00 H new ATOM 0 HE22 GLN A 12 8.998 11.820 -10.589 1.00 0.00 H new ATOM 162 N CYS A 13 6.628 8.356 -4.786 1.00 0.00 N ATOM 163 CA CYS A 13 7.244 8.643 -3.496 1.00 0.00 C ATOM 164 C CYS A 13 6.182 8.871 -2.424 1.00 0.00 C ATOM 165 O CYS A 13 6.329 8.426 -1.286 1.00 0.00 O ATOM 166 CB CYS A 13 8.152 9.870 -3.603 1.00 0.00 C ATOM 167 SG CYS A 13 8.944 10.353 -2.034 1.00 0.00 S ATOM 0 H CYS A 13 5.612 8.446 -4.797 1.00 0.00 H new ATOM 0 HA CYS A 13 7.844 7.780 -3.208 1.00 0.00 H new ATOM 0 HB2 CYS A 13 8.928 9.671 -4.342 1.00 0.00 H new ATOM 0 HB3 CYS A 13 7.566 10.710 -3.975 1.00 0.00 H new ATOM 172 N LYS A 14 5.113 9.568 -2.796 1.00 0.00 N ATOM 173 CA LYS A 14 4.026 9.857 -1.866 1.00 0.00 C ATOM 174 C LYS A 14 3.428 8.569 -1.309 1.00 0.00 C ATOM 175 O LYS A 14 3.768 7.472 -1.752 1.00 0.00 O ATOM 176 CB LYS A 14 2.939 10.679 -2.560 1.00 0.00 C ATOM 177 CG LYS A 14 3.197 12.177 -2.532 1.00 0.00 C ATOM 178 CD LYS A 14 2.301 12.916 -3.512 1.00 0.00 C ATOM 179 CE LYS A 14 1.051 13.449 -2.831 1.00 0.00 C ATOM 180 NZ LYS A 14 0.549 14.690 -3.483 1.00 0.00 N ATOM 0 H LYS A 14 4.976 9.943 -3.735 1.00 0.00 H new ATOM 0 HA LYS A 14 4.435 10.434 -1.037 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.855 10.353 -3.597 1.00 0.00 H new ATOM 0 HB3 LYS A 14 1.981 10.475 -2.083 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.028 12.557 -1.525 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.242 12.372 -2.775 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.853 13.742 -3.960 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.017 12.246 -4.323 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.272 12.687 -2.854 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.268 13.652 -1.782 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.304 15.021 -2.989 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.282 15.426 -3.439 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.318 14.491 -4.477 1.00 0.00 H new ATOM 194 N LEU A 15 2.535 8.711 -0.335 1.00 0.00 N ATOM 195 CA LEU A 15 1.888 7.559 0.283 1.00 0.00 C ATOM 196 C LEU A 15 0.372 7.721 0.281 1.00 0.00 C ATOM 197 O LEU A 15 -0.155 8.732 0.746 1.00 0.00 O ATOM 198 CB LEU A 15 2.392 7.376 1.717 1.00 0.00 C ATOM 199 CG LEU A 15 2.536 5.923 2.171 1.00 0.00 C ATOM 200 CD1 LEU A 15 2.980 5.860 3.624 1.00 0.00 C ATOM 201 CD2 LEU A 15 1.227 5.172 1.978 1.00 0.00 C ATOM 0 H LEU A 15 2.243 9.612 0.043 1.00 0.00 H new ATOM 0 HA LEU A 15 2.141 6.674 -0.300 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.360 7.868 1.811 1.00 0.00 H new ATOM 0 HB3 LEU A 15 1.708 7.886 2.395 1.00 0.00 H new ATOM 0 HG LEU A 15 3.300 5.444 1.558 1.00 0.00 H new ATOM 0 HD11 LEU A 15 3.077 4.818 3.930 1.00 0.00 H new ATOM 0 HD12 LEU A 15 3.942 6.361 3.733 1.00 0.00 H new ATOM 0 HD13 LEU A 15 2.240 6.355 4.252 1.00 0.00 H new ATOM 0 HD21 LEU A 15 1.348 4.140 2.306 1.00 0.00 H new ATOM 0 HD22 LEU A 15 0.443 5.650 2.565 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.951 5.187 0.924 1.00 0.00 H new ATOM 213 N LYS A 16 -0.325 6.718 -0.245 1.00 0.00 N ATOM 214 CA LYS A 16 -1.782 6.749 -0.307 1.00 0.00 C ATOM 215 C LYS A 16 -2.385 6.911 1.087 1.00 0.00 C ATOM 216 O LYS A 16 -1.715 6.678 2.093 1.00 0.00 O ATOM 217 CB LYS A 16 -2.312 5.471 -0.960 1.00 0.00 C ATOM 218 CG LYS A 16 -2.460 5.575 -2.469 1.00 0.00 C ATOM 219 CD LYS A 16 -2.772 4.224 -3.092 1.00 0.00 C ATOM 220 CE LYS A 16 -2.413 4.196 -4.569 1.00 0.00 C ATOM 221 NZ LYS A 16 -3.413 4.923 -5.398 1.00 0.00 N ATOM 0 H LYS A 16 0.096 5.874 -0.634 1.00 0.00 H new ATOM 0 HA LYS A 16 -2.077 7.607 -0.911 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.638 4.647 -0.725 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.280 5.225 -0.524 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.255 6.280 -2.710 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.541 5.972 -2.899 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.220 3.444 -2.567 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.832 4.002 -2.970 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -1.429 4.643 -4.712 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -2.345 3.162 -4.906 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -3.132 4.880 -6.398 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -4.347 4.481 -5.282 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -3.460 5.916 -5.094 1.00 0.00 H new ATOM 235 N PRO A 17 -3.665 7.314 1.163 1.00 0.00 N ATOM 236 CA PRO A 17 -4.358 7.506 2.442 1.00 0.00 C ATOM 237 C PRO A 17 -4.578 6.194 3.185 1.00 0.00 C ATOM 238 O PRO A 17 -4.792 5.149 2.571 1.00 0.00 O ATOM 239 CB PRO A 17 -5.700 8.122 2.036 1.00 0.00 C ATOM 240 CG PRO A 17 -5.906 7.689 0.625 1.00 0.00 C ATOM 241 CD PRO A 17 -4.536 7.613 0.012 1.00 0.00 C ATOM 0 HA PRO A 17 -3.780 8.127 3.126 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -6.507 7.771 2.679 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -5.677 9.209 2.117 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -6.407 6.722 0.583 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -6.536 8.398 0.087 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -4.478 6.835 -0.749 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -4.258 8.551 -0.470 1.00 0.00 H new ATOM 249 N ALA A 18 -4.525 6.257 4.511 1.00 0.00 N ATOM 250 CA ALA A 18 -4.719 5.075 5.342 1.00 0.00 C ATOM 251 C ALA A 18 -6.085 4.445 5.089 1.00 0.00 C ATOM 252 O ALA A 18 -6.991 5.093 4.564 1.00 0.00 O ATOM 253 CB ALA A 18 -4.565 5.432 6.812 1.00 0.00 C ATOM 0 H ALA A 18 -4.349 7.115 5.034 1.00 0.00 H new ATOM 0 HA ALA A 18 -3.955 4.344 5.075 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.713 4.540 7.420 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -3.565 5.829 6.987 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -5.307 6.183 7.084 1.00 0.00 H new ATOM 259 N GLY A 19 -6.226 3.178 5.465 1.00 0.00 N ATOM 260 CA GLY A 19 -7.485 2.483 5.270 1.00 0.00 C ATOM 261 C GLY A 19 -7.900 2.429 3.812 1.00 0.00 C ATOM 262 O GLY A 19 -9.084 2.300 3.502 1.00 0.00 O ATOM 0 H GLY A 19 -5.491 2.621 5.901 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.400 1.468 5.658 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.264 2.980 5.848 1.00 0.00 H new ATOM 266 N THR A 20 -6.923 2.529 2.915 1.00 0.00 N ATOM 267 CA THR A 20 -7.194 2.491 1.483 1.00 0.00 C ATOM 268 C THR A 20 -6.470 1.322 0.824 1.00 0.00 C ATOM 269 O THR A 20 -5.275 1.118 1.038 1.00 0.00 O ATOM 270 CB THR A 20 -6.765 3.805 0.827 1.00 0.00 C ATOM 271 OG1 THR A 20 -7.391 4.908 1.459 1.00 0.00 O ATOM 272 CG2 THR A 20 -7.095 3.874 -0.648 1.00 0.00 C ATOM 0 H THR A 20 -5.938 2.637 3.155 1.00 0.00 H new ATOM 0 HA THR A 20 -8.267 2.356 1.345 1.00 0.00 H new ATOM 0 HB THR A 20 -5.682 3.845 0.942 1.00 0.00 H new ATOM 0 HG1 THR A 20 -6.755 5.341 2.066 1.00 0.00 H new ATOM 0 HG21 THR A 20 -6.764 4.831 -1.050 1.00 0.00 H new ATOM 0 HG22 THR A 20 -6.587 3.065 -1.173 1.00 0.00 H new ATOM 0 HG23 THR A 20 -8.172 3.776 -0.785 1.00 0.00 H new ATOM 280 N THR A 21 -7.202 0.556 0.021 1.00 0.00 N ATOM 281 CA THR A 21 -6.631 -0.594 -0.670 1.00 0.00 C ATOM 282 C THR A 21 -5.466 -0.173 -1.559 1.00 0.00 C ATOM 283 O THR A 21 -5.441 0.941 -2.082 1.00 0.00 O ATOM 284 CB THR A 21 -7.700 -1.294 -1.509 1.00 0.00 C ATOM 285 OG1 THR A 21 -7.178 -2.463 -2.114 1.00 0.00 O ATOM 286 CG2 THR A 21 -8.261 -0.419 -2.608 1.00 0.00 C ATOM 0 H THR A 21 -8.192 0.711 -0.167 1.00 0.00 H new ATOM 0 HA THR A 21 -6.257 -1.288 0.083 1.00 0.00 H new ATOM 0 HB THR A 21 -8.503 -1.537 -0.813 1.00 0.00 H new ATOM 0 HG1 THR A 21 -7.878 -2.897 -2.645 1.00 0.00 H new ATOM 0 HG21 THR A 21 -9.014 -0.974 -3.166 1.00 0.00 H new ATOM 0 HG22 THR A 21 -8.716 0.469 -2.169 1.00 0.00 H new ATOM 0 HG23 THR A 21 -7.457 -0.120 -3.281 1.00 0.00 H new ATOM 294 N CYS A 22 -4.502 -1.073 -1.726 1.00 0.00 N ATOM 295 CA CYS A 22 -3.332 -0.795 -2.552 1.00 0.00 C ATOM 296 C CYS A 22 -3.176 -1.845 -3.649 1.00 0.00 C ATOM 297 O CYS A 22 -2.857 -1.518 -4.792 1.00 0.00 O ATOM 298 CB CYS A 22 -2.070 -0.750 -1.689 1.00 0.00 C ATOM 299 SG CYS A 22 -1.683 -2.322 -0.852 1.00 0.00 S ATOM 0 H CYS A 22 -4.508 -2.000 -1.301 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.476 0.177 -3.024 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.224 -0.467 -2.316 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.185 0.031 -0.937 1.00 0.00 H new ATOM 304 N TRP A 23 -3.403 -3.105 -3.294 1.00 0.00 N ATOM 305 CA TRP A 23 -3.288 -4.200 -4.250 1.00 0.00 C ATOM 306 C TRP A 23 -4.511 -4.263 -5.155 1.00 0.00 C ATOM 307 O TRP A 23 -4.419 -4.032 -6.361 1.00 0.00 O ATOM 308 CB TRP A 23 -3.113 -5.532 -3.515 1.00 0.00 C ATOM 309 CG TRP A 23 -2.646 -6.647 -4.402 1.00 0.00 C ATOM 310 CD1 TRP A 23 -2.649 -6.666 -5.768 1.00 0.00 C ATOM 311 CD2 TRP A 23 -2.110 -7.907 -3.984 1.00 0.00 C ATOM 312 NE1 TRP A 23 -2.146 -7.861 -6.224 1.00 0.00 N ATOM 313 CE2 TRP A 23 -1.808 -8.639 -5.148 1.00 0.00 C ATOM 314 CE3 TRP A 23 -1.854 -8.487 -2.738 1.00 0.00 C ATOM 315 CZ2 TRP A 23 -1.264 -9.921 -5.102 1.00 0.00 C ATOM 316 CZ3 TRP A 23 -1.314 -9.759 -2.694 1.00 0.00 C ATOM 317 CH2 TRP A 23 -1.024 -10.463 -3.869 1.00 0.00 C ATOM 0 H TRP A 23 -3.667 -3.393 -2.352 1.00 0.00 H new ATOM 0 HA TRP A 23 -2.410 -4.017 -4.869 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -2.397 -5.399 -2.704 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -4.062 -5.814 -3.059 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -2.996 -5.860 -6.397 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -2.041 -8.126 -7.204 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -2.074 -7.951 -1.826 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -1.040 -10.467 -6.007 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -1.112 -10.217 -1.737 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -0.602 -11.455 -3.801 1.00 0.00 H new ATOM 328 N LYS A 24 -5.654 -4.578 -4.563 1.00 0.00 N ATOM 329 CA LYS A 24 -6.903 -4.674 -5.309 1.00 0.00 C ATOM 330 C LYS A 24 -6.813 -5.752 -6.385 1.00 0.00 C ATOM 331 O LYS A 24 -6.607 -5.453 -7.561 1.00 0.00 O ATOM 332 CB LYS A 24 -7.246 -3.327 -5.948 1.00 0.00 C ATOM 333 CG LYS A 24 -8.577 -3.322 -6.682 1.00 0.00 C ATOM 334 CD LYS A 24 -9.252 -1.963 -6.603 1.00 0.00 C ATOM 335 CE LYS A 24 -10.559 -1.944 -7.379 1.00 0.00 C ATOM 336 NZ LYS A 24 -11.198 -0.600 -7.358 1.00 0.00 N ATOM 0 H LYS A 24 -5.744 -4.772 -3.566 1.00 0.00 H new ATOM 0 HA LYS A 24 -7.693 -4.948 -4.610 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -7.266 -2.561 -5.173 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -6.455 -3.054 -6.646 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -8.419 -3.590 -7.726 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -9.233 -4.080 -6.254 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -9.443 -1.711 -5.560 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -8.582 -1.199 -6.998 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -10.373 -2.241 -8.411 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -11.244 -2.678 -6.955 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -12.086 -0.629 -7.898 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -11.399 -0.327 -6.375 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -10.555 0.097 -7.786 1.00 0.00 H new ATOM 350 N THR A 25 -6.970 -7.006 -5.973 1.00 0.00 N ATOM 351 CA THR A 25 -6.906 -8.129 -6.901 1.00 0.00 C ATOM 352 C THR A 25 -8.229 -8.888 -6.929 1.00 0.00 C ATOM 353 O THR A 25 -9.126 -8.620 -6.130 1.00 0.00 O ATOM 354 CB THR A 25 -5.771 -9.077 -6.511 1.00 0.00 C ATOM 355 OG1 THR A 25 -4.784 -8.394 -5.759 1.00 0.00 O ATOM 356 CG2 THR A 25 -5.084 -9.710 -7.701 1.00 0.00 C ATOM 0 H THR A 25 -7.142 -7.270 -5.003 1.00 0.00 H new ATOM 0 HA THR A 25 -6.713 -7.732 -7.898 1.00 0.00 H new ATOM 0 HB THR A 25 -6.242 -9.865 -5.923 1.00 0.00 H new ATOM 0 HG1 THR A 25 -4.068 -8.093 -6.356 1.00 0.00 H new ATOM 0 HG21 THR A 25 -4.290 -10.370 -7.354 1.00 0.00 H new ATOM 0 HG22 THR A 25 -5.809 -10.286 -8.276 1.00 0.00 H new ATOM 0 HG23 THR A 25 -4.658 -8.930 -8.332 1.00 0.00 H new ATOM 364 N SER A 26 -8.343 -9.835 -7.855 1.00 0.00 N ATOM 365 CA SER A 26 -9.557 -10.632 -7.986 1.00 0.00 C ATOM 366 C SER A 26 -9.464 -11.906 -7.151 1.00 0.00 C ATOM 367 O SER A 26 -9.548 -13.015 -7.678 1.00 0.00 O ATOM 368 CB SER A 26 -9.803 -10.984 -9.455 1.00 0.00 C ATOM 369 OG SER A 26 -9.960 -9.815 -10.241 1.00 0.00 O ATOM 0 H SER A 26 -7.610 -10.069 -8.525 1.00 0.00 H new ATOM 0 HA SER A 26 -10.394 -10.040 -7.617 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.968 -11.572 -9.836 1.00 0.00 H new ATOM 0 HB3 SER A 26 -10.695 -11.605 -9.539 1.00 0.00 H new ATOM 0 HG SER A 26 -10.114 -10.067 -11.175 1.00 0.00 H new ATOM 375 N VAL A 27 -9.290 -11.738 -5.844 1.00 0.00 N ATOM 376 CA VAL A 27 -9.186 -12.872 -4.935 1.00 0.00 C ATOM 377 C VAL A 27 -9.029 -12.407 -3.491 1.00 0.00 C ATOM 378 O VAL A 27 -9.593 -13.000 -2.571 1.00 0.00 O ATOM 379 CB VAL A 27 -7.999 -13.784 -5.307 1.00 0.00 C ATOM 380 CG1 VAL A 27 -6.685 -13.023 -5.207 1.00 0.00 C ATOM 381 CG2 VAL A 27 -7.976 -15.022 -4.422 1.00 0.00 C ATOM 0 H VAL A 27 -9.218 -10.827 -5.391 1.00 0.00 H new ATOM 0 HA VAL A 27 -10.111 -13.440 -5.029 1.00 0.00 H new ATOM 0 HB VAL A 27 -8.126 -14.107 -6.340 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -5.860 -13.684 -5.473 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -6.704 -12.173 -5.889 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -6.548 -12.666 -4.186 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -7.131 -15.652 -4.700 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -7.877 -14.722 -3.379 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -8.903 -15.580 -4.552 1.00 0.00 H new ATOM 391 N SER A 28 -8.258 -11.343 -3.301 1.00 0.00 N ATOM 392 CA SER A 28 -8.024 -10.795 -1.969 1.00 0.00 C ATOM 393 C SER A 28 -7.367 -9.422 -2.053 1.00 0.00 C ATOM 394 O SER A 28 -6.297 -9.270 -2.644 1.00 0.00 O ATOM 395 CB SER A 28 -7.147 -11.745 -1.152 1.00 0.00 C ATOM 396 OG SER A 28 -7.553 -11.774 0.205 1.00 0.00 O ATOM 0 H SER A 28 -7.784 -10.842 -4.052 1.00 0.00 H new ATOM 0 HA SER A 28 -8.989 -10.685 -1.473 1.00 0.00 H new ATOM 0 HB2 SER A 28 -7.203 -12.749 -1.573 1.00 0.00 H new ATOM 0 HB3 SER A 28 -6.106 -11.430 -1.217 1.00 0.00 H new ATOM 0 HG SER A 28 -6.978 -12.390 0.705 1.00 0.00 H new ATOM 402 N SER A 29 -8.013 -8.424 -1.458 1.00 0.00 N ATOM 403 CA SER A 29 -7.490 -7.063 -1.465 1.00 0.00 C ATOM 404 C SER A 29 -6.737 -6.763 -0.173 1.00 0.00 C ATOM 405 O SER A 29 -6.953 -7.415 0.848 1.00 0.00 O ATOM 406 CB SER A 29 -8.628 -6.058 -1.651 1.00 0.00 C ATOM 407 OG SER A 29 -9.687 -6.314 -0.745 1.00 0.00 O ATOM 0 H SER A 29 -8.899 -8.533 -0.965 1.00 0.00 H new ATOM 0 HA SER A 29 -6.794 -6.972 -2.299 1.00 0.00 H new ATOM 0 HB2 SER A 29 -8.252 -5.046 -1.500 1.00 0.00 H new ATOM 0 HB3 SER A 29 -9.000 -6.110 -2.674 1.00 0.00 H new ATOM 0 HG SER A 29 -10.401 -5.657 -0.883 1.00 0.00 H new ATOM 413 N HIS A 30 -5.852 -5.773 -0.227 1.00 0.00 N ATOM 414 CA HIS A 30 -5.066 -5.387 0.940 1.00 0.00 C ATOM 415 C HIS A 30 -5.236 -3.901 1.239 1.00 0.00 C ATOM 416 O HIS A 30 -4.927 -3.050 0.405 1.00 0.00 O ATOM 417 CB HIS A 30 -3.588 -5.709 0.716 1.00 0.00 C ATOM 418 CG HIS A 30 -3.302 -7.177 0.637 1.00 0.00 C ATOM 419 ND1 HIS A 30 -2.322 -7.795 1.386 1.00 0.00 N ATOM 420 CD2 HIS A 30 -3.874 -8.153 -0.108 1.00 0.00 C ATOM 421 CE1 HIS A 30 -2.304 -9.086 1.105 1.00 0.00 C ATOM 422 NE2 HIS A 30 -3.236 -9.328 0.202 1.00 0.00 N ATOM 0 H HIS A 30 -5.661 -5.224 -1.065 1.00 0.00 H new ATOM 0 HA HIS A 30 -5.427 -5.957 1.796 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.256 -5.232 -0.206 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -3.003 -5.276 1.527 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -1.707 -7.328 2.053 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -4.682 -8.030 -0.814 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -1.640 -9.818 1.540 1.00 0.00 H new ATOM 431 N TYR A 31 -5.732 -3.596 2.434 1.00 0.00 N ATOM 432 CA TYR A 31 -5.947 -2.213 2.842 1.00 0.00 C ATOM 433 C TYR A 31 -4.663 -1.595 3.384 1.00 0.00 C ATOM 434 O TYR A 31 -4.096 -2.077 4.365 1.00 0.00 O ATOM 435 CB TYR A 31 -7.053 -2.136 3.895 1.00 0.00 C ATOM 436 CG TYR A 31 -8.435 -1.949 3.308 1.00 0.00 C ATOM 437 CD1 TYR A 31 -8.795 -2.571 2.119 1.00 0.00 C ATOM 438 CD2 TYR A 31 -9.378 -1.149 3.942 1.00 0.00 C ATOM 439 CE1 TYR A 31 -10.055 -2.401 1.578 1.00 0.00 C ATOM 440 CE2 TYR A 31 -10.640 -0.975 3.407 1.00 0.00 C ATOM 441 CZ TYR A 31 -10.974 -1.603 2.226 1.00 0.00 C ATOM 442 OH TYR A 31 -12.230 -1.432 1.690 1.00 0.00 O ATOM 0 H TYR A 31 -5.992 -4.288 3.136 1.00 0.00 H new ATOM 0 HA TYR A 31 -6.253 -1.646 1.963 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -7.041 -3.049 4.491 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -6.841 -1.310 4.574 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -8.078 -3.198 1.609 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -9.120 -0.656 4.867 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -10.319 -2.891 0.652 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -11.362 -0.350 3.912 1.00 0.00 H new ATOM 0 HH TYR A 31 -12.755 -0.842 2.270 1.00 0.00 H new ATOM 452 N CYS A 32 -4.211 -0.525 2.739 1.00 0.00 N ATOM 453 CA CYS A 32 -2.995 0.162 3.155 1.00 0.00 C ATOM 454 C CYS A 32 -3.251 1.019 4.389 1.00 0.00 C ATOM 455 O CYS A 32 -4.278 1.690 4.489 1.00 0.00 O ATOM 456 CB CYS A 32 -2.464 1.034 2.015 1.00 0.00 C ATOM 457 SG CYS A 32 -0.673 1.358 2.098 1.00 0.00 S ATOM 0 H CYS A 32 -4.669 -0.115 1.925 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.248 -0.591 3.407 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.691 0.549 1.065 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -2.995 1.986 2.022 1.00 0.00 H new ATOM 462 N THR A 33 -2.311 0.993 5.328 1.00 0.00 N ATOM 463 CA THR A 33 -2.438 1.769 6.557 1.00 0.00 C ATOM 464 C THR A 33 -1.754 3.129 6.425 1.00 0.00 C ATOM 465 O THR A 33 -1.498 3.802 7.423 1.00 0.00 O ATOM 466 CB THR A 33 -1.839 0.998 7.734 1.00 0.00 C ATOM 467 OG1 THR A 33 -0.423 1.030 7.686 1.00 0.00 O ATOM 468 CG2 THR A 33 -2.264 -0.453 7.779 1.00 0.00 C ATOM 0 H THR A 33 -1.454 0.444 5.262 1.00 0.00 H new ATOM 0 HA THR A 33 -3.500 1.936 6.739 1.00 0.00 H new ATOM 0 HB THR A 33 -2.216 1.497 8.627 1.00 0.00 H new ATOM 0 HG1 THR A 33 -0.059 0.533 8.448 1.00 0.00 H new ATOM 0 HG21 THR A 33 -1.803 -0.941 8.638 1.00 0.00 H new ATOM 0 HG22 THR A 33 -3.349 -0.512 7.867 1.00 0.00 H new ATOM 0 HG23 THR A 33 -1.947 -0.954 6.864 1.00 0.00 H new ATOM 476 N GLY A 34 -1.460 3.530 5.189 1.00 0.00 N ATOM 477 CA GLY A 34 -0.811 4.809 4.957 1.00 0.00 C ATOM 478 C GLY A 34 0.425 5.005 5.816 1.00 0.00 C ATOM 479 O GLY A 34 0.806 6.137 6.116 1.00 0.00 O ATOM 0 H GLY A 34 -1.660 2.992 4.346 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -0.533 4.885 3.906 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -1.519 5.613 5.158 1.00 0.00 H new ATOM 483 N ARG A 35 1.050 3.902 6.214 1.00 0.00 N ATOM 484 CA ARG A 35 2.248 3.960 7.044 1.00 0.00 C ATOM 485 C ARG A 35 3.502 3.724 6.210 1.00 0.00 C ATOM 486 O ARG A 35 4.547 4.325 6.458 1.00 0.00 O ATOM 487 CB ARG A 35 2.166 2.925 8.168 1.00 0.00 C ATOM 488 CG ARG A 35 2.828 3.376 9.459 1.00 0.00 C ATOM 489 CD ARG A 35 4.314 3.628 9.265 1.00 0.00 C ATOM 490 NE ARG A 35 5.019 3.759 10.538 1.00 0.00 N ATOM 491 CZ ARG A 35 5.271 2.738 11.353 1.00 0.00 C ATOM 492 NH1 ARG A 35 4.878 1.511 11.034 1.00 0.00 N ATOM 493 NH2 ARG A 35 5.918 2.943 12.492 1.00 0.00 N ATOM 0 H ARG A 35 0.747 2.958 5.975 1.00 0.00 H new ATOM 0 HA ARG A 35 2.308 4.957 7.481 1.00 0.00 H new ATOM 0 HB2 ARG A 35 1.118 2.699 8.366 1.00 0.00 H new ATOM 0 HB3 ARG A 35 2.634 1.999 7.833 1.00 0.00 H new ATOM 0 HG2 ARG A 35 2.347 4.287 9.817 1.00 0.00 H new ATOM 0 HG3 ARG A 35 2.684 2.616 10.227 1.00 0.00 H new ATOM 0 HD2 ARG A 35 4.749 2.808 8.693 1.00 0.00 H new ATOM 0 HD3 ARG A 35 4.454 4.536 8.678 1.00 0.00 H new ATOM 0 HE ARG A 35 5.336 4.687 10.818 1.00 0.00 H new ATOM 0 HH11 ARG A 35 4.380 1.346 10.159 1.00 0.00 H new ATOM 0 HH12 ARG A 35 5.074 0.733 11.663 1.00 0.00 H new ATOM 0 HH21 ARG A 35 6.223 3.883 12.743 1.00 0.00 H new ATOM 0 HH22 ARG A 35 6.111 2.160 13.117 1.00 0.00 H new ATOM 507 N SER A 36 3.390 2.846 5.221 1.00 0.00 N ATOM 508 CA SER A 36 4.514 2.528 4.348 1.00 0.00 C ATOM 509 C SER A 36 4.028 1.929 3.033 1.00 0.00 C ATOM 510 O SER A 36 2.869 1.531 2.912 1.00 0.00 O ATOM 511 CB SER A 36 5.468 1.556 5.044 1.00 0.00 C ATOM 512 OG SER A 36 6.487 1.121 4.161 1.00 0.00 O ATOM 0 H SER A 36 2.531 2.341 5.003 1.00 0.00 H new ATOM 0 HA SER A 36 5.046 3.454 4.130 1.00 0.00 H new ATOM 0 HB2 SER A 36 5.917 2.040 5.911 1.00 0.00 H new ATOM 0 HB3 SER A 36 4.910 0.695 5.413 1.00 0.00 H new ATOM 0 HG SER A 36 7.084 0.502 4.630 1.00 0.00 H new ATOM 518 N CYS A 37 4.920 1.867 2.050 1.00 0.00 N ATOM 519 CA CYS A 37 4.580 1.315 0.744 1.00 0.00 C ATOM 520 C CYS A 37 4.420 -0.200 0.818 1.00 0.00 C ATOM 521 O CYS A 37 3.661 -0.792 0.051 1.00 0.00 O ATOM 522 CB CYS A 37 5.655 1.678 -0.282 1.00 0.00 C ATOM 523 SG CYS A 37 6.214 3.410 -0.193 1.00 0.00 S ATOM 0 H CYS A 37 5.883 2.192 2.133 1.00 0.00 H new ATOM 0 HA CYS A 37 3.629 1.747 0.431 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.514 1.022 -0.140 1.00 0.00 H new ATOM 0 HB3 CYS A 37 5.268 1.483 -1.282 1.00 0.00 H new ATOM 528 N GLU A 38 5.140 -0.822 1.747 1.00 0.00 N ATOM 529 CA GLU A 38 5.076 -2.269 1.920 1.00 0.00 C ATOM 530 C GLU A 38 3.727 -2.688 2.494 1.00 0.00 C ATOM 531 O GLU A 38 3.557 -2.772 3.710 1.00 0.00 O ATOM 532 CB GLU A 38 6.204 -2.743 2.839 1.00 0.00 C ATOM 533 CG GLU A 38 6.562 -4.209 2.654 1.00 0.00 C ATOM 534 CD GLU A 38 7.461 -4.732 3.757 1.00 0.00 C ATOM 535 OE1 GLU A 38 8.297 -3.953 4.262 1.00 0.00 O ATOM 536 OE2 GLU A 38 7.329 -5.921 4.117 1.00 0.00 O ATOM 0 H GLU A 38 5.773 -0.347 2.390 1.00 0.00 H new ATOM 0 HA GLU A 38 5.194 -2.734 0.941 1.00 0.00 H new ATOM 0 HB2 GLU A 38 7.090 -2.135 2.657 1.00 0.00 H new ATOM 0 HB3 GLU A 38 5.911 -2.577 3.876 1.00 0.00 H new ATOM 0 HG2 GLU A 38 5.648 -4.802 2.624 1.00 0.00 H new ATOM 0 HG3 GLU A 38 7.059 -4.340 1.693 1.00 0.00 H new ATOM 543 N CYS A 39 2.769 -2.948 1.610 1.00 0.00 N ATOM 544 CA CYS A 39 1.433 -3.358 2.028 1.00 0.00 C ATOM 545 C CYS A 39 1.489 -4.642 2.852 1.00 0.00 C ATOM 546 O CYS A 39 2.363 -5.484 2.646 1.00 0.00 O ATOM 547 CB CYS A 39 0.534 -3.562 0.807 1.00 0.00 C ATOM 548 SG CYS A 39 0.191 -2.035 -0.127 1.00 0.00 S ATOM 0 H CYS A 39 2.893 -2.882 0.600 1.00 0.00 H new ATOM 0 HA CYS A 39 1.016 -2.566 2.650 1.00 0.00 H new ATOM 0 HB2 CYS A 39 1.003 -4.285 0.140 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -0.411 -3.996 1.133 1.00 0.00 H new ATOM 553 N PRO A 40 0.551 -4.809 3.801 1.00 0.00 N ATOM 554 CA PRO A 40 0.498 -5.999 4.657 1.00 0.00 C ATOM 555 C PRO A 40 0.100 -7.250 3.882 1.00 0.00 C ATOM 556 O PRO A 40 -0.168 -7.191 2.682 1.00 0.00 O ATOM 557 CB PRO A 40 -0.574 -5.647 5.691 1.00 0.00 C ATOM 558 CG PRO A 40 -1.439 -4.641 5.014 1.00 0.00 C ATOM 559 CD PRO A 40 -0.529 -3.854 4.111 1.00 0.00 C ATOM 0 HA PRO A 40 1.469 -6.231 5.094 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -1.146 -6.528 5.984 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -0.129 -5.240 6.599 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -2.230 -5.127 4.443 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -1.925 -3.991 5.742 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -1.045 -3.524 3.209 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -0.147 -2.961 4.605 1.00 0.00 H new ATOM 567 N SER A 41 0.063 -8.382 4.577 1.00 0.00 N ATOM 568 CA SER A 41 -0.303 -9.649 3.954 1.00 0.00 C ATOM 569 C SER A 41 -1.749 -10.014 4.272 1.00 0.00 C ATOM 570 O SER A 41 -2.429 -10.653 3.469 1.00 0.00 O ATOM 571 CB SER A 41 0.633 -10.763 4.428 1.00 0.00 C ATOM 572 OG SER A 41 1.789 -10.839 3.613 1.00 0.00 O ATOM 0 H SER A 41 0.282 -8.448 5.571 1.00 0.00 H new ATOM 0 HA SER A 41 -0.205 -9.536 2.874 1.00 0.00 H new ATOM 0 HB2 SER A 41 0.925 -10.581 5.462 1.00 0.00 H new ATOM 0 HB3 SER A 41 0.107 -11.717 4.408 1.00 0.00 H new ATOM 0 HG SER A 41 2.372 -11.557 3.938 1.00 0.00 H new ATOM 578 N TYR A 42 -2.214 -9.604 5.447 1.00 0.00 N ATOM 579 CA TYR A 42 -3.580 -9.888 5.870 1.00 0.00 C ATOM 580 C TYR A 42 -4.555 -8.871 5.281 1.00 0.00 C ATOM 581 O TYR A 42 -4.200 -7.712 5.065 1.00 0.00 O ATOM 582 CB TYR A 42 -3.676 -9.878 7.397 1.00 0.00 C ATOM 583 CG TYR A 42 -3.127 -8.619 8.031 1.00 0.00 C ATOM 584 CD1 TYR A 42 -3.903 -7.471 8.125 1.00 0.00 C ATOM 585 CD2 TYR A 42 -1.834 -8.580 8.535 1.00 0.00 C ATOM 586 CE1 TYR A 42 -3.405 -6.319 8.703 1.00 0.00 C ATOM 587 CE2 TYR A 42 -1.329 -7.432 9.115 1.00 0.00 C ATOM 588 CZ TYR A 42 -2.118 -6.304 9.196 1.00 0.00 C ATOM 589 OH TYR A 42 -1.619 -5.159 9.773 1.00 0.00 O ATOM 0 H TYR A 42 -1.665 -9.074 6.123 1.00 0.00 H new ATOM 0 HA TYR A 42 -3.849 -10.878 5.502 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -4.720 -9.995 7.688 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -3.136 -10.739 7.792 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -4.912 -7.479 7.740 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -1.213 -9.461 8.473 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -4.021 -5.435 8.768 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -0.321 -7.418 9.503 1.00 0.00 H new ATOM 0 HH TYR A 42 -0.698 -5.317 10.070 1.00 0.00 H new ATOM 599 N PRO A 43 -5.803 -9.293 5.012 1.00 0.00 N ATOM 600 CA PRO A 43 -6.829 -8.412 4.445 1.00 0.00 C ATOM 601 C PRO A 43 -7.310 -7.366 5.445 1.00 0.00 C ATOM 602 O PRO A 43 -6.896 -7.364 6.604 1.00 0.00 O ATOM 603 CB PRO A 43 -7.964 -9.373 4.089 1.00 0.00 C ATOM 604 CG PRO A 43 -7.791 -10.524 5.018 1.00 0.00 C ATOM 605 CD PRO A 43 -6.310 -10.660 5.239 1.00 0.00 C ATOM 0 HA PRO A 43 -6.453 -7.842 3.595 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -8.938 -8.901 4.220 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -7.902 -9.691 3.048 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -8.311 -10.347 5.959 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -8.207 -11.436 4.590 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -6.085 -11.010 6.246 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -5.864 -11.374 4.546 1.00 0.00 H new ATOM 613 N GLY A 44 -8.187 -6.478 4.988 1.00 0.00 N ATOM 614 CA GLY A 44 -8.710 -5.439 5.855 1.00 0.00 C ATOM 615 C GLY A 44 -10.183 -5.170 5.616 1.00 0.00 C ATOM 616 O GLY A 44 -10.697 -4.166 6.151 1.00 0.00 O ATOM 617 OXT GLY A 44 -10.821 -5.965 4.894 1.00 0.00 O ATOM 0 H GLY A 44 -8.545 -6.460 4.033 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -8.561 -5.729 6.895 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -8.146 -4.520 5.697 1.00 0.00 H new