USER MOD reduce.3.24.130724 H: found=0, std=0, add=299, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 299 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 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= -1.28 USER MOD Single : A 6 THR OG1 : rot 180:sc= -0.121 USER MOD Single : A 12 GLN : amide:sc= -0.0109 K(o=-0.011,f=-0.9) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -166:sc= 1.06 (180deg=0.0803) USER MOD Single : A 20 THR OG1 : rot 180:sc= -0.0452 USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.0289 USER MOD Single : A 25 THR OG1 : rot -127:sc= -0.0846 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 67:sc= 1.2 USER MOD Single : A 29 SER OG : rot 2:sc= 0.701! USER MOD Single : A 30 HIS : no HD1:sc= -0.191 X(o=-0.19,f=-0.19) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 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 1 N ALA A 1 -15.641 16.096 -2.347 1.00 0.00 N ATOM 2 CA ALA A 1 -14.667 15.005 -2.083 1.00 0.00 C ATOM 3 C ALA A 1 -13.318 15.569 -1.653 1.00 0.00 C ATOM 4 O ALA A 1 -12.509 15.975 -2.487 1.00 0.00 O ATOM 5 CB ALA A 1 -14.504 14.133 -3.319 1.00 0.00 C ATOM 0 H1 ALA A 1 -16.551 15.686 -2.638 1.00 0.00 H new ATOM 0 H2 ALA A 1 -15.775 16.658 -1.482 1.00 0.00 H new ATOM 0 H3 ALA A 1 -15.279 16.709 -3.106 1.00 0.00 H new ATOM 0 HA ALA A 1 -15.055 14.394 -1.268 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -13.788 13.338 -3.112 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -15.466 13.695 -3.584 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -14.141 14.741 -4.148 1.00 0.00 H new ATOM 13 N MET A 2 -13.081 15.592 -0.345 1.00 0.00 N ATOM 14 CA MET A 2 -11.828 16.107 0.196 1.00 0.00 C ATOM 15 C MET A 2 -10.875 14.967 0.539 1.00 0.00 C ATOM 16 O MET A 2 -11.305 13.863 0.872 1.00 0.00 O ATOM 17 CB MET A 2 -12.097 16.954 1.441 1.00 0.00 C ATOM 18 CG MET A 2 -11.153 18.137 1.587 1.00 0.00 C ATOM 19 SD MET A 2 -11.352 19.351 0.268 1.00 0.00 S ATOM 20 CE MET A 2 -11.959 20.759 1.193 1.00 0.00 C ATOM 0 H MET A 2 -13.740 15.260 0.359 1.00 0.00 H new ATOM 0 HA MET A 2 -11.360 16.731 -0.566 1.00 0.00 H new ATOM 0 HB2 MET A 2 -13.123 17.320 1.406 1.00 0.00 H new ATOM 0 HB3 MET A 2 -12.014 16.322 2.325 1.00 0.00 H new ATOM 0 HG2 MET A 2 -11.327 18.619 2.549 1.00 0.00 H new ATOM 0 HG3 MET A 2 -10.124 17.777 1.592 1.00 0.00 H new ATOM 0 HE1 MET A 2 -12.131 21.594 0.514 1.00 0.00 H new ATOM 0 HE2 MET A 2 -12.894 20.494 1.686 1.00 0.00 H new ATOM 0 HE3 MET A 2 -11.222 21.047 1.943 1.00 0.00 H new ATOM 30 N ASP A 3 -9.577 15.242 0.454 1.00 0.00 N ATOM 31 CA ASP A 3 -8.562 14.239 0.755 1.00 0.00 C ATOM 32 C ASP A 3 -8.688 13.040 -0.179 1.00 0.00 C ATOM 33 O ASP A 3 -9.747 12.799 -0.757 1.00 0.00 O ATOM 34 CB ASP A 3 -8.683 13.782 2.210 1.00 0.00 C ATOM 35 CG ASP A 3 -8.781 14.946 3.176 1.00 0.00 C ATOM 36 OD1 ASP A 3 -9.885 15.183 3.711 1.00 0.00 O ATOM 37 OD2 ASP A 3 -7.754 15.621 3.399 1.00 0.00 O ATOM 0 H ASP A 3 -9.204 16.151 0.179 1.00 0.00 H new ATOM 0 HA ASP A 3 -7.582 14.693 0.604 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -9.564 13.150 2.317 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -7.819 13.171 2.469 1.00 0.00 H new ATOM 42 N CYS A 4 -7.599 12.292 -0.322 1.00 0.00 N ATOM 43 CA CYS A 4 -7.587 11.117 -1.187 1.00 0.00 C ATOM 44 C CYS A 4 -6.471 10.158 -0.785 1.00 0.00 C ATOM 45 O CYS A 4 -5.301 10.537 -0.735 1.00 0.00 O ATOM 46 CB CYS A 4 -7.418 11.537 -2.649 1.00 0.00 C ATOM 47 SG CYS A 4 -8.850 11.146 -3.706 1.00 0.00 S ATOM 0 H CYS A 4 -6.714 12.478 0.149 1.00 0.00 H new ATOM 0 HA CYS A 4 -8.541 10.601 -1.074 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -7.233 12.611 -2.688 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -6.534 11.046 -3.057 1.00 0.00 H new ATOM 52 N THR A 5 -6.841 8.913 -0.504 1.00 0.00 N ATOM 53 CA THR A 5 -5.870 7.898 -0.110 1.00 0.00 C ATOM 54 C THR A 5 -4.842 7.677 -1.214 1.00 0.00 C ATOM 55 O THR A 5 -5.148 7.093 -2.254 1.00 0.00 O ATOM 56 CB THR A 5 -6.581 6.582 0.216 1.00 0.00 C ATOM 57 OG1 THR A 5 -7.870 6.549 -0.369 1.00 0.00 O ATOM 58 CG2 THR A 5 -6.746 6.345 1.702 1.00 0.00 C ATOM 0 H THR A 5 -7.805 8.583 -0.542 1.00 0.00 H new ATOM 0 HA THR A 5 -5.350 8.250 0.781 1.00 0.00 H new ATOM 0 HB THR A 5 -5.942 5.799 -0.193 1.00 0.00 H new ATOM 0 HG1 THR A 5 -8.307 5.699 -0.150 1.00 0.00 H new ATOM 0 HG21 THR A 5 -7.257 5.396 1.865 1.00 0.00 H new ATOM 0 HG22 THR A 5 -5.765 6.315 2.177 1.00 0.00 H new ATOM 0 HG23 THR A 5 -7.335 7.153 2.136 1.00 0.00 H new ATOM 66 N THR A 6 -3.621 8.150 -0.983 1.00 0.00 N ATOM 67 CA THR A 6 -2.548 8.005 -1.959 1.00 0.00 C ATOM 68 C THR A 6 -1.391 7.198 -1.379 1.00 0.00 C ATOM 69 O THR A 6 -1.373 6.885 -0.189 1.00 0.00 O ATOM 70 CB THR A 6 -2.051 9.379 -2.410 1.00 0.00 C ATOM 71 OG1 THR A 6 -3.041 10.368 -2.189 1.00 0.00 O ATOM 72 CG2 THR A 6 -1.673 9.428 -3.875 1.00 0.00 C ATOM 0 H THR A 6 -3.351 8.637 -0.128 1.00 0.00 H new ATOM 0 HA THR A 6 -2.945 7.469 -2.821 1.00 0.00 H new ATOM 0 HB THR A 6 -1.159 9.573 -1.814 1.00 0.00 H new ATOM 0 HG1 THR A 6 -2.703 11.240 -2.482 1.00 0.00 H new ATOM 0 HG21 THR A 6 -1.329 10.431 -4.129 1.00 0.00 H new ATOM 0 HG22 THR A 6 -0.875 8.711 -4.069 1.00 0.00 H new ATOM 0 HG23 THR A 6 -2.542 9.178 -4.484 1.00 0.00 H new ATOM 80 N GLY A 7 -0.425 6.864 -2.230 1.00 0.00 N ATOM 81 CA GLY A 7 0.723 6.096 -1.784 1.00 0.00 C ATOM 82 C GLY A 7 0.807 4.737 -2.454 1.00 0.00 C ATOM 83 O GLY A 7 -0.163 4.281 -3.060 1.00 0.00 O ATOM 0 H GLY A 7 -0.417 7.111 -3.219 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.634 6.657 -1.991 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.670 5.962 -0.704 1.00 0.00 H new ATOM 87 N PRO A 8 1.964 4.060 -2.362 1.00 0.00 N ATOM 88 CA PRO A 8 2.157 2.739 -2.970 1.00 0.00 C ATOM 89 C PRO A 8 1.075 1.746 -2.557 1.00 0.00 C ATOM 90 O PRO A 8 0.790 0.790 -3.277 1.00 0.00 O ATOM 91 CB PRO A 8 3.521 2.295 -2.435 1.00 0.00 C ATOM 92 CG PRO A 8 4.232 3.561 -2.107 1.00 0.00 C ATOM 93 CD PRO A 8 3.172 4.528 -1.658 1.00 0.00 C ATOM 0 HA PRO A 8 2.104 2.781 -4.058 1.00 0.00 H new ATOM 0 HB2 PRO A 8 3.413 1.662 -1.554 1.00 0.00 H new ATOM 0 HB3 PRO A 8 4.068 1.716 -3.179 1.00 0.00 H new ATOM 0 HG2 PRO A 8 4.972 3.401 -1.322 1.00 0.00 H new ATOM 0 HG3 PRO A 8 4.767 3.944 -2.976 1.00 0.00 H new ATOM 0 HD2 PRO A 8 3.041 4.507 -0.576 1.00 0.00 H new ATOM 0 HD3 PRO A 8 3.423 5.554 -1.928 1.00 0.00 H new ATOM 101 N CYS A 9 0.477 1.979 -1.393 1.00 0.00 N ATOM 102 CA CYS A 9 -0.572 1.102 -0.885 1.00 0.00 C ATOM 103 C CYS A 9 -1.940 1.773 -0.974 1.00 0.00 C ATOM 104 O CYS A 9 -2.850 1.449 -0.210 1.00 0.00 O ATOM 105 CB CYS A 9 -0.279 0.713 0.565 1.00 0.00 C ATOM 106 SG CYS A 9 -1.245 -0.710 1.163 1.00 0.00 S ATOM 0 H CYS A 9 0.700 2.767 -0.785 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.588 0.204 -1.503 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.782 0.484 0.661 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.480 1.570 1.208 1.00 0.00 H new ATOM 111 N CYS A 10 -2.080 2.707 -1.909 1.00 0.00 N ATOM 112 CA CYS A 10 -3.340 3.419 -2.091 1.00 0.00 C ATOM 113 C CYS A 10 -3.428 4.026 -3.488 1.00 0.00 C ATOM 114 O CYS A 10 -2.728 4.988 -3.803 1.00 0.00 O ATOM 115 CB CYS A 10 -3.486 4.516 -1.036 1.00 0.00 C ATOM 116 SG CYS A 10 -4.185 3.941 0.545 1.00 0.00 S ATOM 0 H CYS A 10 -1.339 2.988 -2.551 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.153 2.702 -1.976 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.507 4.957 -0.849 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.121 5.307 -1.435 1.00 0.00 H new ATOM 121 N ARG A 11 -4.296 3.458 -4.319 1.00 0.00 N ATOM 122 CA ARG A 11 -4.480 3.944 -5.682 1.00 0.00 C ATOM 123 C ARG A 11 -5.945 4.279 -5.941 1.00 0.00 C ATOM 124 O ARG A 11 -6.843 3.608 -5.433 1.00 0.00 O ATOM 125 CB ARG A 11 -3.998 2.898 -6.689 1.00 0.00 C ATOM 126 CG ARG A 11 -2.528 3.034 -7.050 1.00 0.00 C ATOM 127 CD ARG A 11 -2.338 3.880 -8.298 1.00 0.00 C ATOM 128 NE ARG A 11 -1.045 4.562 -8.306 1.00 0.00 N ATOM 129 CZ ARG A 11 -0.605 5.306 -9.318 1.00 0.00 C ATOM 130 NH1 ARG A 11 -1.350 5.467 -10.405 1.00 0.00 N ATOM 131 NH2 ARG A 11 0.582 5.891 -9.243 1.00 0.00 N ATOM 0 H ARG A 11 -4.883 2.661 -4.073 1.00 0.00 H new ATOM 0 HA ARG A 11 -3.889 4.852 -5.803 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -4.172 1.903 -6.279 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -4.596 2.978 -7.597 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -1.988 3.485 -6.218 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -2.098 2.045 -7.210 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -2.419 3.246 -9.181 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -3.138 4.618 -8.361 1.00 0.00 H new ATOM 0 HE ARG A 11 -0.445 4.462 -7.488 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -2.264 5.019 -10.467 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -1.008 6.038 -11.178 1.00 0.00 H new ATOM 0 HH21 ARG A 11 1.158 5.771 -8.410 1.00 0.00 H new ATOM 0 HH22 ARG A 11 0.919 6.461 -10.018 1.00 0.00 H new ATOM 145 N GLN A 12 -6.180 5.324 -6.731 1.00 0.00 N ATOM 146 CA GLN A 12 -7.540 5.750 -7.054 1.00 0.00 C ATOM 147 C GLN A 12 -8.286 6.221 -5.807 1.00 0.00 C ATOM 148 O GLN A 12 -9.508 6.359 -5.820 1.00 0.00 O ATOM 149 CB GLN A 12 -8.308 4.603 -7.707 1.00 0.00 C ATOM 150 CG GLN A 12 -8.303 4.651 -9.226 1.00 0.00 C ATOM 151 CD GLN A 12 -9.378 5.563 -9.784 1.00 0.00 C ATOM 152 OE1 GLN A 12 -9.968 6.363 -9.058 1.00 0.00 O ATOM 153 NE2 GLN A 12 -9.639 5.445 -11.081 1.00 0.00 N ATOM 0 H GLN A 12 -5.448 5.891 -7.159 1.00 0.00 H new ATOM 0 HA GLN A 12 -7.471 6.587 -7.749 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -7.877 3.657 -7.381 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -9.339 4.621 -7.355 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -7.327 4.992 -9.572 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -8.446 3.644 -9.618 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -9.125 4.768 -11.645 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -10.353 6.031 -11.513 1.00 0.00 H new ATOM 162 N CYS A 13 -7.541 6.462 -4.734 1.00 0.00 N ATOM 163 CA CYS A 13 -8.123 6.914 -3.472 1.00 0.00 C ATOM 164 C CYS A 13 -8.896 5.787 -2.794 1.00 0.00 C ATOM 165 O CYS A 13 -10.032 5.973 -2.358 1.00 0.00 O ATOM 166 CB CYS A 13 -9.042 8.119 -3.698 1.00 0.00 C ATOM 167 SG CYS A 13 -8.288 9.457 -4.680 1.00 0.00 S ATOM 0 H CYS A 13 -6.527 6.352 -4.712 1.00 0.00 H new ATOM 0 HA CYS A 13 -7.305 7.216 -2.818 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -9.949 7.782 -4.200 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -9.343 8.519 -2.730 1.00 0.00 H new ATOM 172 N LYS A 14 -8.270 4.618 -2.707 1.00 0.00 N ATOM 173 CA LYS A 14 -8.894 3.461 -2.080 1.00 0.00 C ATOM 174 C LYS A 14 -7.836 2.485 -1.579 1.00 0.00 C ATOM 175 O LYS A 14 -6.972 2.049 -2.340 1.00 0.00 O ATOM 176 CB LYS A 14 -9.827 2.759 -3.068 1.00 0.00 C ATOM 177 CG LYS A 14 -11.251 3.289 -3.042 1.00 0.00 C ATOM 178 CD LYS A 14 -12.198 2.381 -3.811 1.00 0.00 C ATOM 179 CE LYS A 14 -13.449 3.125 -4.251 1.00 0.00 C ATOM 180 NZ LYS A 14 -14.015 2.565 -5.509 1.00 0.00 N ATOM 0 H LYS A 14 -7.330 4.448 -3.064 1.00 0.00 H new ATOM 0 HA LYS A 14 -9.478 3.808 -1.228 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -9.425 2.870 -4.075 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -9.841 1.692 -2.846 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -11.589 3.378 -2.009 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -11.276 4.290 -3.472 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -11.687 1.977 -4.685 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -12.479 1.533 -3.186 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -14.199 3.073 -3.461 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -13.212 4.179 -4.397 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -14.866 3.100 -5.775 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -13.309 2.637 -6.269 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -14.265 1.566 -5.363 1.00 0.00 H new ATOM 194 N LEU A 15 -7.908 2.146 -0.295 1.00 0.00 N ATOM 195 CA LEU A 15 -6.953 1.221 0.309 1.00 0.00 C ATOM 196 C LEU A 15 -6.770 -0.019 -0.561 1.00 0.00 C ATOM 197 O LEU A 15 -7.730 -0.730 -0.854 1.00 0.00 O ATOM 198 CB LEU A 15 -7.420 0.814 1.708 1.00 0.00 C ATOM 199 CG LEU A 15 -6.891 1.687 2.846 1.00 0.00 C ATOM 200 CD1 LEU A 15 -5.392 1.497 3.011 1.00 0.00 C ATOM 201 CD2 LEU A 15 -7.221 3.150 2.591 1.00 0.00 C ATOM 0 H LEU A 15 -8.618 2.498 0.348 1.00 0.00 H new ATOM 0 HA LEU A 15 -5.993 1.731 0.388 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -8.510 0.834 1.731 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -7.117 -0.217 1.890 1.00 0.00 H new ATOM 0 HG LEU A 15 -7.379 1.381 3.772 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -5.033 2.126 3.825 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -5.181 0.452 3.239 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -4.886 1.776 2.087 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -6.837 3.758 3.411 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -6.760 3.469 1.656 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -8.302 3.273 2.523 1.00 0.00 H new ATOM 213 N LYS A 16 -5.531 -0.269 -0.975 1.00 0.00 N ATOM 214 CA LYS A 16 -5.223 -1.420 -1.817 1.00 0.00 C ATOM 215 C LYS A 16 -5.824 -2.701 -1.238 1.00 0.00 C ATOM 216 O LYS A 16 -6.002 -2.819 -0.026 1.00 0.00 O ATOM 217 CB LYS A 16 -3.708 -1.575 -1.971 1.00 0.00 C ATOM 218 CG LYS A 16 -3.267 -1.839 -3.402 1.00 0.00 C ATOM 219 CD LYS A 16 -1.965 -1.123 -3.726 1.00 0.00 C ATOM 220 CE LYS A 16 -2.219 0.275 -4.267 1.00 0.00 C ATOM 221 NZ LYS A 16 -1.076 0.770 -5.083 1.00 0.00 N ATOM 0 H LYS A 16 -4.725 0.310 -0.741 1.00 0.00 H new ATOM 0 HA LYS A 16 -5.665 -1.248 -2.798 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -3.220 -0.670 -1.610 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.368 -2.395 -1.338 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.141 -2.911 -3.553 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -4.045 -1.510 -4.090 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.349 -1.061 -2.829 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.403 -1.702 -4.459 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -3.124 0.270 -4.875 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -2.396 0.959 -3.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -1.175 1.794 -5.234 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -0.184 0.578 -4.583 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -1.069 0.284 -6.002 1.00 0.00 H new ATOM 235 N PRO A 17 -6.146 -3.678 -2.102 1.00 0.00 N ATOM 236 CA PRO A 17 -6.731 -4.952 -1.670 1.00 0.00 C ATOM 237 C PRO A 17 -5.905 -5.631 -0.583 1.00 0.00 C ATOM 238 O PRO A 17 -4.753 -6.002 -0.806 1.00 0.00 O ATOM 239 CB PRO A 17 -6.730 -5.798 -2.945 1.00 0.00 C ATOM 240 CG PRO A 17 -6.740 -4.810 -4.059 1.00 0.00 C ATOM 241 CD PRO A 17 -5.968 -3.618 -3.565 1.00 0.00 C ATOM 0 HA PRO A 17 -7.721 -4.816 -1.234 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.850 -6.439 -2.993 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -7.602 -6.450 -2.987 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -6.281 -5.228 -4.955 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -7.760 -4.531 -4.324 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -4.916 -3.677 -3.845 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -6.357 -2.688 -3.979 1.00 0.00 H new ATOM 249 N ALA A 18 -6.503 -5.795 0.593 1.00 0.00 N ATOM 250 CA ALA A 18 -5.823 -6.434 1.713 1.00 0.00 C ATOM 251 C ALA A 18 -5.349 -7.835 1.339 1.00 0.00 C ATOM 252 O ALA A 18 -6.158 -8.726 1.080 1.00 0.00 O ATOM 253 CB ALA A 18 -6.742 -6.492 2.924 1.00 0.00 C ATOM 0 H ALA A 18 -7.457 -5.494 0.794 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.947 -5.836 1.964 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -6.222 -6.972 3.753 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -7.029 -5.481 3.212 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.635 -7.066 2.676 1.00 0.00 H new ATOM 259 N GLY A 19 -4.034 -8.021 1.311 1.00 0.00 N ATOM 260 CA GLY A 19 -3.475 -9.315 0.966 1.00 0.00 C ATOM 261 C GLY A 19 -2.592 -9.264 -0.269 1.00 0.00 C ATOM 262 O GLY A 19 -2.272 -10.300 -0.851 1.00 0.00 O ATOM 0 H GLY A 19 -3.345 -7.299 1.521 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.893 -9.691 1.808 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.286 -10.023 0.798 1.00 0.00 H new ATOM 266 N THR A 20 -2.193 -8.059 -0.668 1.00 0.00 N ATOM 267 CA THR A 20 -1.340 -7.884 -1.837 1.00 0.00 C ATOM 268 C THR A 20 0.024 -7.344 -1.425 1.00 0.00 C ATOM 269 O THR A 20 0.242 -7.017 -0.262 1.00 0.00 O ATOM 270 CB THR A 20 -2.004 -6.936 -2.841 1.00 0.00 C ATOM 271 OG1 THR A 20 -1.315 -6.951 -4.081 1.00 0.00 O ATOM 272 CG2 THR A 20 -2.072 -5.500 -2.364 1.00 0.00 C ATOM 0 H THR A 20 -2.447 -7.190 -0.198 1.00 0.00 H new ATOM 0 HA THR A 20 -1.200 -8.855 -2.312 1.00 0.00 H new ATOM 0 HB THR A 20 -3.023 -7.307 -2.953 1.00 0.00 H new ATOM 0 HG1 THR A 20 -1.756 -6.340 -4.708 1.00 0.00 H new ATOM 0 HG21 THR A 20 -2.554 -4.886 -3.125 1.00 0.00 H new ATOM 0 HG22 THR A 20 -2.648 -5.450 -1.440 1.00 0.00 H new ATOM 0 HG23 THR A 20 -1.063 -5.128 -2.184 1.00 0.00 H new ATOM 280 N THR A 21 0.938 -7.257 -2.382 1.00 0.00 N ATOM 281 CA THR A 21 2.280 -6.754 -2.108 1.00 0.00 C ATOM 282 C THR A 21 2.264 -5.238 -1.927 1.00 0.00 C ATOM 283 O THR A 21 1.294 -4.571 -2.288 1.00 0.00 O ATOM 284 CB THR A 21 3.233 -7.137 -3.242 1.00 0.00 C ATOM 285 OG1 THR A 21 4.571 -6.817 -2.903 1.00 0.00 O ATOM 286 CG2 THR A 21 2.912 -6.448 -4.550 1.00 0.00 C ATOM 0 H THR A 21 0.777 -7.527 -3.352 1.00 0.00 H new ATOM 0 HA THR A 21 2.631 -7.209 -1.182 1.00 0.00 H new ATOM 0 HB THR A 21 3.107 -8.211 -3.376 1.00 0.00 H new ATOM 0 HG1 THR A 21 5.165 -7.071 -3.640 1.00 0.00 H new ATOM 0 HG21 THR A 21 3.625 -6.763 -5.312 1.00 0.00 H new ATOM 0 HG22 THR A 21 1.903 -6.716 -4.864 1.00 0.00 H new ATOM 0 HG23 THR A 21 2.976 -5.368 -4.418 1.00 0.00 H new ATOM 294 N CYS A 22 3.343 -4.700 -1.367 1.00 0.00 N ATOM 295 CA CYS A 22 3.450 -3.263 -1.140 1.00 0.00 C ATOM 296 C CYS A 22 4.638 -2.679 -1.899 1.00 0.00 C ATOM 297 O CYS A 22 5.739 -2.569 -1.360 1.00 0.00 O ATOM 298 CB CYS A 22 3.589 -2.971 0.356 1.00 0.00 C ATOM 299 SG CYS A 22 2.407 -1.737 0.988 1.00 0.00 S ATOM 0 H CYS A 22 4.155 -5.237 -1.062 1.00 0.00 H new ATOM 0 HA CYS A 22 2.540 -2.792 -1.511 1.00 0.00 H new ATOM 0 HB2 CYS A 22 3.458 -3.900 0.910 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.602 -2.622 0.554 1.00 0.00 H new ATOM 304 N TRP A 23 4.406 -2.304 -3.154 1.00 0.00 N ATOM 305 CA TRP A 23 5.457 -1.730 -3.987 1.00 0.00 C ATOM 306 C TRP A 23 6.630 -2.695 -4.128 1.00 0.00 C ATOM 307 O TRP A 23 6.663 -3.746 -3.487 1.00 0.00 O ATOM 308 CB TRP A 23 5.940 -0.406 -3.393 1.00 0.00 C ATOM 309 CG TRP A 23 6.476 0.545 -4.419 1.00 0.00 C ATOM 310 CD1 TRP A 23 6.000 0.740 -5.684 1.00 0.00 C ATOM 311 CD2 TRP A 23 7.590 1.432 -4.268 1.00 0.00 C ATOM 312 NE1 TRP A 23 6.750 1.693 -6.328 1.00 0.00 N ATOM 313 CE2 TRP A 23 7.733 2.133 -5.480 1.00 0.00 C ATOM 314 CE3 TRP A 23 8.481 1.701 -3.225 1.00 0.00 C ATOM 315 CZ2 TRP A 23 8.730 3.086 -5.677 1.00 0.00 C ATOM 316 CZ3 TRP A 23 9.470 2.647 -3.422 1.00 0.00 C ATOM 317 CH2 TRP A 23 9.587 3.329 -4.639 1.00 0.00 C ATOM 0 H TRP A 23 3.500 -2.387 -3.616 1.00 0.00 H new ATOM 0 HA TRP A 23 5.041 -1.547 -4.978 1.00 0.00 H new ATOM 0 HB2 TRP A 23 5.114 0.069 -2.864 1.00 0.00 H new ATOM 0 HB3 TRP A 23 6.716 -0.609 -2.655 1.00 0.00 H new ATOM 0 HD1 TRP A 23 5.157 0.221 -6.115 1.00 0.00 H new ATOM 0 HE1 TRP A 23 6.600 2.020 -7.282 1.00 0.00 H new ATOM 0 HE3 TRP A 23 8.398 1.180 -2.283 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 8.823 3.614 -6.615 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 10.164 2.863 -2.623 1.00 0.00 H new ATOM 0 HH2 TRP A 23 10.370 4.062 -4.761 1.00 0.00 H new ATOM 328 N ARG A 24 7.591 -2.331 -4.971 1.00 0.00 N ATOM 329 CA ARG A 24 8.766 -3.164 -5.197 1.00 0.00 C ATOM 330 C ARG A 24 9.899 -2.350 -5.814 1.00 0.00 C ATOM 331 O ARG A 24 9.823 -1.940 -6.972 1.00 0.00 O ATOM 332 CB ARG A 24 8.414 -4.344 -6.107 1.00 0.00 C ATOM 333 CG ARG A 24 8.142 -5.635 -5.351 1.00 0.00 C ATOM 334 CD ARG A 24 9.338 -6.571 -5.397 1.00 0.00 C ATOM 335 NE ARG A 24 9.220 -7.559 -6.467 1.00 0.00 N ATOM 336 CZ ARG A 24 8.470 -8.656 -6.384 1.00 0.00 C ATOM 337 NH1 ARG A 24 7.771 -8.909 -5.284 1.00 0.00 N ATOM 338 NH2 ARG A 24 8.418 -9.502 -7.403 1.00 0.00 N ATOM 0 H ARG A 24 7.579 -1.464 -5.509 1.00 0.00 H new ATOM 0 HA ARG A 24 9.101 -3.546 -4.233 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.535 -4.087 -6.698 1.00 0.00 H new ATOM 0 HB3 ARG A 24 9.232 -4.509 -6.808 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.898 -5.406 -4.314 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.273 -6.133 -5.780 1.00 0.00 H new ATOM 0 HD2 ARG A 24 10.248 -5.989 -5.540 1.00 0.00 H new ATOM 0 HD3 ARG A 24 9.434 -7.083 -4.440 1.00 0.00 H new ATOM 0 HE ARG A 24 9.743 -7.399 -7.328 1.00 0.00 H new ATOM 0 HH11 ARG A 24 7.807 -8.261 -4.497 1.00 0.00 H new ATOM 0 HH12 ARG A 24 7.198 -9.751 -5.226 1.00 0.00 H new ATOM 0 HH21 ARG A 24 8.953 -9.313 -8.251 1.00 0.00 H new ATOM 0 HH22 ARG A 24 7.843 -10.342 -7.339 1.00 0.00 H new ATOM 352 N THR A 25 10.949 -2.119 -5.032 1.00 0.00 N ATOM 353 CA THR A 25 12.099 -1.353 -5.502 1.00 0.00 C ATOM 354 C THR A 25 13.382 -2.171 -5.389 1.00 0.00 C ATOM 355 O THR A 25 14.466 -1.620 -5.196 1.00 0.00 O ATOM 356 CB THR A 25 12.235 -0.056 -4.703 1.00 0.00 C ATOM 357 OG1 THR A 25 11.755 -0.229 -3.381 1.00 0.00 O ATOM 358 CG2 THR A 25 11.484 1.106 -5.316 1.00 0.00 C ATOM 0 H THR A 25 11.028 -2.451 -4.071 1.00 0.00 H new ATOM 0 HA THR A 25 11.937 -1.110 -6.552 1.00 0.00 H new ATOM 0 HB THR A 25 13.300 0.177 -4.709 1.00 0.00 H new ATOM 0 HG1 THR A 25 11.100 0.471 -3.176 1.00 0.00 H new ATOM 0 HG21 THR A 25 11.622 1.994 -4.700 1.00 0.00 H new ATOM 0 HG22 THR A 25 11.865 1.297 -6.319 1.00 0.00 H new ATOM 0 HG23 THR A 25 10.423 0.865 -5.371 1.00 0.00 H new ATOM 366 N SER A 26 13.251 -3.488 -5.510 1.00 0.00 N ATOM 367 CA SER A 26 14.400 -4.383 -5.421 1.00 0.00 C ATOM 368 C SER A 26 15.129 -4.216 -4.090 1.00 0.00 C ATOM 369 O SER A 26 16.307 -4.550 -3.972 1.00 0.00 O ATOM 370 CB SER A 26 15.365 -4.122 -6.579 1.00 0.00 C ATOM 371 OG SER A 26 14.674 -3.652 -7.723 1.00 0.00 O ATOM 0 H SER A 26 12.361 -3.960 -5.670 1.00 0.00 H new ATOM 0 HA SER A 26 14.032 -5.407 -5.483 1.00 0.00 H new ATOM 0 HB2 SER A 26 16.113 -3.389 -6.275 1.00 0.00 H new ATOM 0 HB3 SER A 26 15.900 -5.040 -6.825 1.00 0.00 H new ATOM 0 HG SER A 26 15.313 -3.491 -8.448 1.00 0.00 H new ATOM 377 N VAL A 27 14.421 -3.698 -3.089 1.00 0.00 N ATOM 378 CA VAL A 27 15.005 -3.491 -1.769 1.00 0.00 C ATOM 379 C VAL A 27 13.972 -2.933 -0.792 1.00 0.00 C ATOM 380 O VAL A 27 14.292 -2.106 0.063 1.00 0.00 O ATOM 381 CB VAL A 27 16.215 -2.535 -1.835 1.00 0.00 C ATOM 382 CG1 VAL A 27 15.783 -1.148 -2.287 1.00 0.00 C ATOM 383 CG2 VAL A 27 16.921 -2.471 -0.489 1.00 0.00 C ATOM 0 H VAL A 27 13.444 -3.415 -3.168 1.00 0.00 H new ATOM 0 HA VAL A 27 15.343 -4.464 -1.413 1.00 0.00 H new ATOM 0 HB VAL A 27 16.919 -2.925 -2.570 1.00 0.00 H new ATOM 0 HG11 VAL A 27 16.652 -0.491 -2.326 1.00 0.00 H new ATOM 0 HG12 VAL A 27 15.332 -1.212 -3.277 1.00 0.00 H new ATOM 0 HG13 VAL A 27 15.056 -0.746 -1.582 1.00 0.00 H new ATOM 0 HG21 VAL A 27 17.771 -1.792 -0.556 1.00 0.00 H new ATOM 0 HG22 VAL A 27 16.227 -2.109 0.269 1.00 0.00 H new ATOM 0 HG23 VAL A 27 17.272 -3.466 -0.215 1.00 0.00 H new ATOM 393 N SER A 28 12.731 -3.391 -0.926 1.00 0.00 N ATOM 394 CA SER A 28 11.649 -2.940 -0.056 1.00 0.00 C ATOM 395 C SER A 28 10.321 -3.561 -0.479 1.00 0.00 C ATOM 396 O SER A 28 9.455 -2.884 -1.034 1.00 0.00 O ATOM 397 CB SER A 28 11.542 -1.413 -0.083 1.00 0.00 C ATOM 398 OG SER A 28 12.312 -0.830 0.954 1.00 0.00 O ATOM 0 H SER A 28 12.449 -4.074 -1.629 1.00 0.00 H new ATOM 0 HA SER A 28 11.876 -3.261 0.961 1.00 0.00 H new ATOM 0 HB2 SER A 28 11.883 -1.038 -1.048 1.00 0.00 H new ATOM 0 HB3 SER A 28 10.499 -1.116 0.024 1.00 0.00 H new ATOM 0 HG SER A 28 13.264 -0.993 0.786 1.00 0.00 H new ATOM 404 N SER A 29 10.166 -4.854 -0.212 1.00 0.00 N ATOM 405 CA SER A 29 8.944 -5.565 -0.567 1.00 0.00 C ATOM 406 C SER A 29 8.109 -5.868 0.673 1.00 0.00 C ATOM 407 O SER A 29 8.602 -6.449 1.640 1.00 0.00 O ATOM 408 CB SER A 29 9.279 -6.865 -1.300 1.00 0.00 C ATOM 409 OG SER A 29 9.636 -7.888 -0.387 1.00 0.00 O ATOM 0 H SER A 29 10.871 -5.430 0.249 1.00 0.00 H new ATOM 0 HA SER A 29 8.361 -4.923 -1.227 1.00 0.00 H new ATOM 0 HB2 SER A 29 8.421 -7.184 -1.891 1.00 0.00 H new ATOM 0 HB3 SER A 29 10.099 -6.692 -1.997 1.00 0.00 H new ATOM 0 HG SER A 29 9.558 -7.550 0.530 1.00 0.00 H new ATOM 415 N HIS A 30 6.842 -5.470 0.636 1.00 0.00 N ATOM 416 CA HIS A 30 5.934 -5.699 1.754 1.00 0.00 C ATOM 417 C HIS A 30 4.558 -6.128 1.249 1.00 0.00 C ATOM 418 O HIS A 30 4.414 -6.540 0.098 1.00 0.00 O ATOM 419 CB HIS A 30 5.814 -4.434 2.608 1.00 0.00 C ATOM 420 CG HIS A 30 7.130 -3.786 2.905 1.00 0.00 C ATOM 421 ND1 HIS A 30 7.913 -4.131 3.987 1.00 0.00 N ATOM 422 CD2 HIS A 30 7.803 -2.807 2.254 1.00 0.00 C ATOM 423 CE1 HIS A 30 9.009 -3.392 3.989 1.00 0.00 C ATOM 424 NE2 HIS A 30 8.967 -2.582 2.948 1.00 0.00 N ATOM 0 H HIS A 30 6.420 -4.987 -0.157 1.00 0.00 H new ATOM 0 HA HIS A 30 6.341 -6.501 2.370 1.00 0.00 H new ATOM 0 HB2 HIS A 30 5.173 -3.718 2.094 1.00 0.00 H new ATOM 0 HB3 HIS A 30 5.322 -4.685 3.547 1.00 0.00 H new ATOM 0 HD2 HIS A 30 7.484 -2.298 1.356 1.00 0.00 H new ATOM 0 HE1 HIS A 30 9.804 -3.443 4.719 1.00 0.00 H new ATOM 0 HE2 HIS A 30 9.683 -1.899 2.699 1.00 0.00 H new ATOM 433 N TYR A 31 3.551 -6.032 2.111 1.00 0.00 N ATOM 434 CA TYR A 31 2.194 -6.415 1.738 1.00 0.00 C ATOM 435 C TYR A 31 1.176 -5.399 2.246 1.00 0.00 C ATOM 436 O TYR A 31 1.341 -4.823 3.321 1.00 0.00 O ATOM 437 CB TYR A 31 1.864 -7.803 2.290 1.00 0.00 C ATOM 438 CG TYR A 31 2.518 -8.931 1.525 1.00 0.00 C ATOM 439 CD1 TYR A 31 1.894 -9.500 0.421 1.00 0.00 C ATOM 440 CD2 TYR A 31 3.758 -9.427 1.906 1.00 0.00 C ATOM 441 CE1 TYR A 31 2.489 -10.532 -0.281 1.00 0.00 C ATOM 442 CE2 TYR A 31 4.359 -10.458 1.208 1.00 0.00 C ATOM 443 CZ TYR A 31 3.721 -11.007 0.116 1.00 0.00 C ATOM 444 OH TYR A 31 4.316 -12.033 -0.580 1.00 0.00 O ATOM 0 H TYR A 31 3.648 -5.694 3.068 1.00 0.00 H new ATOM 0 HA TYR A 31 2.140 -6.439 0.650 1.00 0.00 H new ATOM 0 HB2 TYR A 31 2.177 -7.854 3.333 1.00 0.00 H new ATOM 0 HB3 TYR A 31 0.783 -7.943 2.274 1.00 0.00 H new ATOM 0 HD1 TYR A 31 0.929 -9.130 0.107 1.00 0.00 H new ATOM 0 HD2 TYR A 31 4.261 -9.000 2.761 1.00 0.00 H new ATOM 0 HE1 TYR A 31 1.991 -10.964 -1.136 1.00 0.00 H new ATOM 0 HE2 TYR A 31 5.324 -10.832 1.517 1.00 0.00 H new ATOM 0 HH TYR A 31 5.180 -12.248 -0.171 1.00 0.00 H new ATOM 454 N CYS A 32 0.120 -5.186 1.465 1.00 0.00 N ATOM 455 CA CYS A 32 -0.927 -4.244 1.832 1.00 0.00 C ATOM 456 C CYS A 32 -1.981 -4.920 2.699 1.00 0.00 C ATOM 457 O CYS A 32 -2.548 -5.944 2.319 1.00 0.00 O ATOM 458 CB CYS A 32 -1.582 -3.665 0.578 1.00 0.00 C ATOM 459 SG CYS A 32 -0.728 -2.208 -0.105 1.00 0.00 S ATOM 0 H CYS A 32 -0.031 -5.656 0.572 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.472 -3.435 2.403 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.624 -4.440 -0.187 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -2.611 -3.393 0.812 1.00 0.00 H new ATOM 464 N THR A 33 -2.245 -4.336 3.862 1.00 0.00 N ATOM 465 CA THR A 33 -3.239 -4.881 4.778 1.00 0.00 C ATOM 466 C THR A 33 -4.615 -4.274 4.515 1.00 0.00 C ATOM 467 O THR A 33 -5.523 -4.396 5.337 1.00 0.00 O ATOM 468 CB THR A 33 -2.823 -4.622 6.227 1.00 0.00 C ATOM 469 OG1 THR A 33 -3.036 -3.266 6.575 1.00 0.00 O ATOM 470 CG2 THR A 33 -1.369 -4.943 6.497 1.00 0.00 C ATOM 0 H THR A 33 -1.786 -3.487 4.192 1.00 0.00 H new ATOM 0 HA THR A 33 -3.299 -5.956 4.611 1.00 0.00 H new ATOM 0 HB THR A 33 -3.443 -5.286 6.830 1.00 0.00 H new ATOM 0 HG1 THR A 33 -2.766 -3.121 7.506 1.00 0.00 H new ATOM 0 HG21 THR A 33 -1.139 -4.737 7.542 1.00 0.00 H new ATOM 0 HG22 THR A 33 -1.183 -5.996 6.285 1.00 0.00 H new ATOM 0 HG23 THR A 33 -0.736 -4.327 5.858 1.00 0.00 H new ATOM 478 N GLY A 34 -4.765 -3.619 3.363 1.00 0.00 N ATOM 479 CA GLY A 34 -6.035 -3.004 3.014 1.00 0.00 C ATOM 480 C GLY A 34 -6.631 -2.196 4.153 1.00 0.00 C ATOM 481 O GLY A 34 -7.830 -2.282 4.421 1.00 0.00 O ATOM 0 H GLY A 34 -4.029 -3.504 2.666 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -5.894 -2.355 2.150 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -6.740 -3.781 2.718 1.00 0.00 H new ATOM 485 N ARG A 35 -5.794 -1.412 4.825 1.00 0.00 N ATOM 486 CA ARG A 35 -6.250 -0.592 5.942 1.00 0.00 C ATOM 487 C ARG A 35 -5.600 0.787 5.914 1.00 0.00 C ATOM 488 O ARG A 35 -6.272 1.805 6.081 1.00 0.00 O ATOM 489 CB ARG A 35 -5.943 -1.286 7.270 1.00 0.00 C ATOM 490 CG ARG A 35 -7.008 -1.066 8.332 1.00 0.00 C ATOM 491 CD ARG A 35 -8.126 -2.090 8.218 1.00 0.00 C ATOM 492 NE ARG A 35 -9.370 -1.611 8.818 1.00 0.00 N ATOM 493 CZ ARG A 35 -9.560 -1.485 10.130 1.00 0.00 C ATOM 494 NH1 ARG A 35 -8.591 -1.801 10.981 1.00 0.00 N ATOM 495 NH2 ARG A 35 -10.721 -1.042 10.592 1.00 0.00 N ATOM 0 H ARG A 35 -4.799 -1.327 4.616 1.00 0.00 H new ATOM 0 HA ARG A 35 -7.328 -0.464 5.845 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -5.833 -2.356 7.094 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -4.986 -0.925 7.647 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -6.555 -1.128 9.322 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -7.421 -0.062 8.233 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -8.297 -2.325 7.167 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -7.821 -3.016 8.706 1.00 0.00 H new ATOM 0 HE ARG A 35 -10.137 -1.359 8.195 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -7.696 -2.142 10.631 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -8.742 -1.703 11.985 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -11.469 -0.798 9.943 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -10.867 -0.945 11.597 1.00 0.00 H new ATOM 509 N SER A 36 -4.290 0.811 5.706 1.00 0.00 N ATOM 510 CA SER A 36 -3.547 2.066 5.660 1.00 0.00 C ATOM 511 C SER A 36 -2.637 2.119 4.436 1.00 0.00 C ATOM 512 O SER A 36 -2.135 1.093 3.977 1.00 0.00 O ATOM 513 CB SER A 36 -2.717 2.237 6.933 1.00 0.00 C ATOM 514 OG SER A 36 -3.499 2.780 7.983 1.00 0.00 O ATOM 0 H SER A 36 -3.719 -0.023 5.566 1.00 0.00 H new ATOM 0 HA SER A 36 -4.267 2.881 5.589 1.00 0.00 H new ATOM 0 HB2 SER A 36 -2.312 1.273 7.239 1.00 0.00 H new ATOM 0 HB3 SER A 36 -1.868 2.891 6.732 1.00 0.00 H new ATOM 0 HG SER A 36 -2.946 2.878 8.786 1.00 0.00 H new ATOM 520 N CYS A 37 -2.428 3.324 3.915 1.00 0.00 N ATOM 521 CA CYS A 37 -1.577 3.516 2.746 1.00 0.00 C ATOM 522 C CYS A 37 -0.104 3.335 3.103 1.00 0.00 C ATOM 523 O CYS A 37 0.729 3.085 2.231 1.00 0.00 O ATOM 524 CB CYS A 37 -1.801 4.908 2.151 1.00 0.00 C ATOM 525 SG CYS A 37 -3.554 5.328 1.885 1.00 0.00 S ATOM 0 H CYS A 37 -2.837 4.183 4.284 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.846 2.762 2.007 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -1.357 5.651 2.814 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -1.274 4.974 1.199 1.00 0.00 H new ATOM 530 N GLU A 38 0.214 3.464 4.387 1.00 0.00 N ATOM 531 CA GLU A 38 1.589 3.313 4.852 1.00 0.00 C ATOM 532 C GLU A 38 1.979 1.841 4.928 1.00 0.00 C ATOM 533 O GLU A 38 1.518 1.111 5.806 1.00 0.00 O ATOM 534 CB GLU A 38 1.761 3.970 6.223 1.00 0.00 C ATOM 535 CG GLU A 38 1.553 5.476 6.206 1.00 0.00 C ATOM 536 CD GLU A 38 2.782 6.228 5.734 1.00 0.00 C ATOM 537 OE1 GLU A 38 3.283 5.916 4.633 1.00 0.00 O ATOM 538 OE2 GLU A 38 3.243 7.130 6.465 1.00 0.00 O ATOM 0 H GLU A 38 -0.460 3.672 5.123 1.00 0.00 H new ATOM 0 HA GLU A 38 2.245 3.807 4.135 1.00 0.00 H new ATOM 0 HB2 GLU A 38 1.055 3.522 6.923 1.00 0.00 H new ATOM 0 HB3 GLU A 38 2.762 3.754 6.597 1.00 0.00 H new ATOM 0 HG2 GLU A 38 0.712 5.716 5.555 1.00 0.00 H new ATOM 0 HG3 GLU A 38 1.287 5.814 7.208 1.00 0.00 H new ATOM 545 N CYS A 39 2.831 1.410 4.003 1.00 0.00 N ATOM 546 CA CYS A 39 3.285 0.023 3.965 1.00 0.00 C ATOM 547 C CYS A 39 3.947 -0.370 5.286 1.00 0.00 C ATOM 548 O CYS A 39 5.043 0.095 5.599 1.00 0.00 O ATOM 549 CB CYS A 39 4.268 -0.181 2.811 1.00 0.00 C ATOM 550 SG CYS A 39 3.515 -0.044 1.157 1.00 0.00 S ATOM 0 H CYS A 39 3.221 2.001 3.269 1.00 0.00 H new ATOM 0 HA CYS A 39 2.414 -0.614 3.811 1.00 0.00 H new ATOM 0 HB2 CYS A 39 5.068 0.554 2.896 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.727 -1.165 2.909 1.00 0.00 H new ATOM 555 N PRO A 40 3.292 -1.236 6.082 1.00 0.00 N ATOM 556 CA PRO A 40 3.833 -1.683 7.371 1.00 0.00 C ATOM 557 C PRO A 40 5.252 -2.226 7.245 1.00 0.00 C ATOM 558 O PRO A 40 5.803 -2.303 6.147 1.00 0.00 O ATOM 559 CB PRO A 40 2.871 -2.794 7.796 1.00 0.00 C ATOM 560 CG PRO A 40 1.592 -2.475 7.102 1.00 0.00 C ATOM 561 CD PRO A 40 1.979 -1.844 5.793 1.00 0.00 C ATOM 0 HA PRO A 40 3.903 -0.866 8.089 1.00 0.00 H new ATOM 0 HB2 PRO A 40 3.246 -3.775 7.504 1.00 0.00 H new ATOM 0 HB3 PRO A 40 2.740 -2.812 8.878 1.00 0.00 H new ATOM 0 HG2 PRO A 40 1.000 -3.376 6.941 1.00 0.00 H new ATOM 0 HG3 PRO A 40 0.983 -1.795 7.698 1.00 0.00 H new ATOM 0 HD2 PRO A 40 2.045 -2.583 4.995 1.00 0.00 H new ATOM 0 HD3 PRO A 40 1.251 -1.097 5.476 1.00 0.00 H new ATOM 569 N SER A 41 5.838 -2.603 8.377 1.00 0.00 N ATOM 570 CA SER A 41 7.194 -3.139 8.394 1.00 0.00 C ATOM 571 C SER A 41 7.175 -4.663 8.464 1.00 0.00 C ATOM 572 O SER A 41 8.071 -5.279 9.041 1.00 0.00 O ATOM 573 CB SER A 41 7.975 -2.572 9.581 1.00 0.00 C ATOM 574 OG SER A 41 9.333 -2.354 9.241 1.00 0.00 O ATOM 0 H SER A 41 5.395 -2.547 9.294 1.00 0.00 H new ATOM 0 HA SER A 41 7.687 -2.841 7.469 1.00 0.00 H new ATOM 0 HB2 SER A 41 7.523 -1.634 9.903 1.00 0.00 H new ATOM 0 HB3 SER A 41 7.914 -3.261 10.423 1.00 0.00 H new ATOM 0 HG SER A 41 9.810 -1.990 10.016 1.00 0.00 H new ATOM 580 N TYR A 42 6.148 -5.265 7.873 1.00 0.00 N ATOM 581 CA TYR A 42 6.012 -6.717 7.868 1.00 0.00 C ATOM 582 C TYR A 42 6.285 -7.285 6.478 1.00 0.00 C ATOM 583 O TYR A 42 5.357 -7.590 5.730 1.00 0.00 O ATOM 584 CB TYR A 42 4.611 -7.120 8.331 1.00 0.00 C ATOM 585 CG TYR A 42 4.495 -7.299 9.828 1.00 0.00 C ATOM 586 CD1 TYR A 42 3.432 -6.746 10.532 1.00 0.00 C ATOM 587 CD2 TYR A 42 5.447 -8.020 10.537 1.00 0.00 C ATOM 588 CE1 TYR A 42 3.323 -6.906 11.900 1.00 0.00 C ATOM 589 CE2 TYR A 42 5.344 -8.185 11.905 1.00 0.00 C ATOM 590 CZ TYR A 42 4.280 -7.627 12.582 1.00 0.00 C ATOM 591 OH TYR A 42 4.174 -7.789 13.944 1.00 0.00 O ATOM 0 H TYR A 42 5.398 -4.770 7.391 1.00 0.00 H new ATOM 0 HA TYR A 42 6.748 -7.128 8.559 1.00 0.00 H new ATOM 0 HB2 TYR A 42 3.899 -6.361 8.008 1.00 0.00 H new ATOM 0 HB3 TYR A 42 4.329 -8.051 7.839 1.00 0.00 H new ATOM 0 HD1 TYR A 42 2.679 -6.182 10.001 1.00 0.00 H new ATOM 0 HD2 TYR A 42 6.282 -8.459 10.010 1.00 0.00 H new ATOM 0 HE1 TYR A 42 2.492 -6.468 12.433 1.00 0.00 H new ATOM 0 HE2 TYR A 42 6.093 -8.748 12.441 1.00 0.00 H new ATOM 0 HH TYR A 42 4.928 -8.323 14.270 1.00 0.00 H new ATOM 601 N PRO A 43 7.570 -7.435 6.112 1.00 0.00 N ATOM 602 CA PRO A 43 7.962 -7.969 4.804 1.00 0.00 C ATOM 603 C PRO A 43 7.649 -9.456 4.669 1.00 0.00 C ATOM 604 O PRO A 43 7.221 -10.100 5.627 1.00 0.00 O ATOM 605 CB PRO A 43 9.473 -7.735 4.761 1.00 0.00 C ATOM 606 CG PRO A 43 9.892 -7.700 6.190 1.00 0.00 C ATOM 607 CD PRO A 43 8.740 -7.095 6.945 1.00 0.00 C ATOM 0 HA PRO A 43 7.421 -7.488 3.989 1.00 0.00 H new ATOM 0 HB2 PRO A 43 9.982 -8.532 4.219 1.00 0.00 H new ATOM 0 HB3 PRO A 43 9.715 -6.800 4.255 1.00 0.00 H new ATOM 0 HG2 PRO A 43 10.115 -8.702 6.556 1.00 0.00 H new ATOM 0 HG3 PRO A 43 10.797 -7.106 6.317 1.00 0.00 H new ATOM 0 HD2 PRO A 43 8.654 -7.512 7.948 1.00 0.00 H new ATOM 0 HD3 PRO A 43 8.854 -6.017 7.057 1.00 0.00 H new ATOM 615 N GLY A 44 7.866 -9.995 3.474 1.00 0.00 N ATOM 616 CA GLY A 44 7.602 -11.401 3.236 1.00 0.00 C ATOM 617 C GLY A 44 8.827 -12.267 3.456 1.00 0.00 C ATOM 618 O GLY A 44 8.666 -13.420 3.906 1.00 0.00 O ATOM 619 OXT GLY A 44 9.947 -11.791 3.176 1.00 0.00 O ATOM 0 H GLY A 44 8.220 -9.483 2.666 1.00 0.00 H new ATOM 0 HA2 GLY A 44 6.802 -11.734 3.897 1.00 0.00 H new ATOM 0 HA3 GLY A 44 7.247 -11.533 2.214 1.00 0.00 H new TER 623 GLY A 44