USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 308 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 28 SER OG : rot -79:sc= 1.04 USER MOD Set 1.2: A 30 HIS : no HE2:sc= -5.15! C(o=-4.1!,f=-17!) 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= -0.224 USER MOD Single : A 6 THR OG1 : rot 40:sc= 0.0695 USER MOD Single : A 12 GLN : amide:sc= -0.931 K(o=-0.93,f=-4.5!) USER MOD Single : A 14 LYS NZ :NH3+ -141:sc= 0.073 (180deg=-0.0973) USER MOD Single : A 16 LYS NZ :NH3+ -130:sc= -0.494 (180deg=-2.58!) USER MOD Single : A 20 THR OG1 : rot 83:sc= 0.0253 USER MOD Single : A 21 THR OG1 : rot 42:sc= 0.94 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 89:sc= -1.66! USER MOD Single : A 26 SER OG : rot 180:sc= 0.0018 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc=-0.00324 USER MOD Single : A 36 SER OG : rot 31:sc= 0.393 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -15.064 -8.792 4.153 1.00 0.00 N ATOM 2 CA ALA A 1 -16.549 -8.836 4.206 1.00 0.00 C ATOM 3 C ALA A 1 -17.128 -7.450 4.466 1.00 0.00 C ATOM 4 O ALA A 1 -17.700 -6.827 3.571 1.00 0.00 O ATOM 5 CB ALA A 1 -17.009 -9.810 5.280 1.00 0.00 C ATOM 0 H1 ALA A 1 -14.695 -9.748 3.975 1.00 0.00 H new ATOM 0 H2 ALA A 1 -14.763 -8.156 3.387 1.00 0.00 H new ATOM 0 H3 ALA A 1 -14.694 -8.441 5.060 1.00 0.00 H new ATOM 0 HA ALA A 1 -16.914 -9.180 3.238 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -18.098 -9.833 5.308 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -16.631 -10.807 5.053 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -16.628 -9.489 6.249 1.00 0.00 H new ATOM 13 N MET A 2 -16.977 -6.972 5.697 1.00 0.00 N ATOM 14 CA MET A 2 -17.486 -5.659 6.075 1.00 0.00 C ATOM 15 C MET A 2 -16.809 -4.559 5.264 1.00 0.00 C ATOM 16 O MET A 2 -17.452 -3.595 4.849 1.00 0.00 O ATOM 17 CB MET A 2 -17.267 -5.415 7.570 1.00 0.00 C ATOM 18 CG MET A 2 -15.821 -5.580 8.008 1.00 0.00 C ATOM 19 SD MET A 2 -14.947 -4.007 8.125 1.00 0.00 S ATOM 20 CE MET A 2 -15.057 -3.689 9.884 1.00 0.00 C ATOM 0 H MET A 2 -16.506 -7.474 6.450 1.00 0.00 H new ATOM 0 HA MET A 2 -18.555 -5.636 5.863 1.00 0.00 H new ATOM 0 HB2 MET A 2 -17.600 -4.407 7.818 1.00 0.00 H new ATOM 0 HB3 MET A 2 -17.891 -6.106 8.138 1.00 0.00 H new ATOM 0 HG2 MET A 2 -15.794 -6.079 8.976 1.00 0.00 H new ATOM 0 HG3 MET A 2 -15.303 -6.227 7.301 1.00 0.00 H new ATOM 0 HE1 MET A 2 -14.560 -2.747 10.115 1.00 0.00 H new ATOM 0 HE2 MET A 2 -16.105 -3.628 10.178 1.00 0.00 H new ATOM 0 HE3 MET A 2 -14.573 -4.498 10.431 1.00 0.00 H new ATOM 30 N ASP A 3 -15.507 -4.710 5.043 1.00 0.00 N ATOM 31 CA ASP A 3 -14.743 -3.729 4.281 1.00 0.00 C ATOM 32 C ASP A 3 -13.325 -4.229 4.020 1.00 0.00 C ATOM 33 O ASP A 3 -12.620 -4.635 4.943 1.00 0.00 O ATOM 34 CB ASP A 3 -14.696 -2.396 5.029 1.00 0.00 C ATOM 35 CG ASP A 3 -14.631 -1.208 4.088 1.00 0.00 C ATOM 36 OD1 ASP A 3 -13.723 -0.367 4.256 1.00 0.00 O ATOM 37 OD2 ASP A 3 -15.488 -1.119 3.184 1.00 0.00 O ATOM 0 H ASP A 3 -14.959 -5.502 5.381 1.00 0.00 H new ATOM 0 HA ASP A 3 -15.240 -3.582 3.322 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -15.578 -2.307 5.663 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -13.828 -2.382 5.688 1.00 0.00 H new ATOM 42 N CYS A 4 -12.915 -4.194 2.756 1.00 0.00 N ATOM 43 CA CYS A 4 -11.581 -4.643 2.373 1.00 0.00 C ATOM 44 C CYS A 4 -10.684 -3.459 2.034 1.00 0.00 C ATOM 45 O CYS A 4 -9.477 -3.497 2.269 1.00 0.00 O ATOM 46 CB CYS A 4 -11.662 -5.591 1.176 1.00 0.00 C ATOM 47 SG CYS A 4 -12.031 -7.320 1.618 1.00 0.00 S ATOM 0 H CYS A 4 -13.487 -3.860 1.980 1.00 0.00 H new ATOM 0 HA CYS A 4 -11.149 -5.174 3.221 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -12.430 -5.230 0.492 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -10.715 -5.559 0.637 1.00 0.00 H new ATOM 52 N THR A 5 -11.279 -2.408 1.477 1.00 0.00 N ATOM 53 CA THR A 5 -10.528 -1.215 1.101 1.00 0.00 C ATOM 54 C THR A 5 -9.543 -1.531 -0.018 1.00 0.00 C ATOM 55 O THR A 5 -8.332 -1.415 0.154 1.00 0.00 O ATOM 56 CB THR A 5 -9.784 -0.648 2.313 1.00 0.00 C ATOM 57 OG1 THR A 5 -10.454 -0.982 3.515 1.00 0.00 O ATOM 58 CG2 THR A 5 -9.636 0.858 2.273 1.00 0.00 C ATOM 0 H THR A 5 -12.278 -2.358 1.276 1.00 0.00 H new ATOM 0 HA THR A 5 -11.234 -0.467 0.741 1.00 0.00 H new ATOM 0 HB THR A 5 -8.791 -1.096 2.278 1.00 0.00 H new ATOM 0 HG1 THR A 5 -9.962 -0.612 4.277 1.00 0.00 H new ATOM 0 HG21 THR A 5 -9.100 1.195 3.160 1.00 0.00 H new ATOM 0 HG22 THR A 5 -9.078 1.145 1.382 1.00 0.00 H new ATOM 0 HG23 THR A 5 -10.623 1.320 2.248 1.00 0.00 H new ATOM 66 N THR A 6 -10.072 -1.936 -1.167 1.00 0.00 N ATOM 67 CA THR A 6 -9.239 -2.275 -2.315 1.00 0.00 C ATOM 68 C THR A 6 -8.359 -1.096 -2.723 1.00 0.00 C ATOM 69 O THR A 6 -8.854 -0.001 -2.991 1.00 0.00 O ATOM 70 CB THR A 6 -10.109 -2.710 -3.495 1.00 0.00 C ATOM 71 OG1 THR A 6 -11.137 -1.766 -3.739 1.00 0.00 O ATOM 72 CG2 THR A 6 -10.761 -4.061 -3.289 1.00 0.00 C ATOM 0 H THR A 6 -11.074 -2.038 -1.328 1.00 0.00 H new ATOM 0 HA THR A 6 -8.591 -3.103 -2.026 1.00 0.00 H new ATOM 0 HB THR A 6 -9.430 -2.778 -4.345 1.00 0.00 H new ATOM 0 HG1 THR A 6 -10.783 -0.860 -3.621 1.00 0.00 H new ATOM 0 HG21 THR A 6 -11.364 -4.311 -4.162 1.00 0.00 H new ATOM 0 HG22 THR A 6 -9.991 -4.820 -3.151 1.00 0.00 H new ATOM 0 HG23 THR A 6 -11.398 -4.026 -2.405 1.00 0.00 H new ATOM 80 N GLY A 7 -7.051 -1.331 -2.768 1.00 0.00 N ATOM 81 CA GLY A 7 -6.120 -0.283 -3.144 1.00 0.00 C ATOM 82 C GLY A 7 -4.691 -0.788 -3.244 1.00 0.00 C ATOM 83 O GLY A 7 -4.381 -1.875 -2.757 1.00 0.00 O ATOM 0 H GLY A 7 -6.619 -2.229 -2.551 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.421 0.140 -4.102 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.168 0.522 -2.411 1.00 0.00 H new ATOM 87 N PRO A 8 -3.792 -0.016 -3.879 1.00 0.00 N ATOM 88 CA PRO A 8 -2.388 -0.405 -4.039 1.00 0.00 C ATOM 89 C PRO A 8 -1.730 -0.781 -2.711 1.00 0.00 C ATOM 90 O PRO A 8 -0.803 -1.589 -2.678 1.00 0.00 O ATOM 91 CB PRO A 8 -1.720 0.839 -4.647 1.00 0.00 C ATOM 92 CG PRO A 8 -2.720 1.942 -4.523 1.00 0.00 C ATOM 93 CD PRO A 8 -4.071 1.288 -4.494 1.00 0.00 C ATOM 0 HA PRO A 8 -2.288 -1.293 -4.663 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -0.799 1.085 -4.119 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -1.453 0.669 -5.690 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -2.549 2.521 -3.615 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -2.641 2.634 -5.362 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -4.787 1.866 -3.909 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -4.490 1.181 -5.495 1.00 0.00 H new ATOM 101 N CYS A 9 -2.219 -0.201 -1.617 1.00 0.00 N ATOM 102 CA CYS A 9 -1.677 -0.492 -0.291 1.00 0.00 C ATOM 103 C CYS A 9 -2.349 -1.724 0.316 1.00 0.00 C ATOM 104 O CYS A 9 -1.867 -2.282 1.302 1.00 0.00 O ATOM 105 CB CYS A 9 -1.853 0.712 0.640 1.00 0.00 C ATOM 106 SG CYS A 9 -0.289 1.404 1.274 1.00 0.00 S ATOM 0 H CYS A 9 -2.987 0.471 -1.622 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.613 -0.698 -0.403 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.393 1.494 0.106 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.475 0.416 1.485 1.00 0.00 H new ATOM 111 N CYS A 10 -3.462 -2.144 -0.279 1.00 0.00 N ATOM 112 CA CYS A 10 -4.196 -3.308 0.200 1.00 0.00 C ATOM 113 C CYS A 10 -3.760 -4.565 -0.549 1.00 0.00 C ATOM 114 O CYS A 10 -3.893 -4.646 -1.770 1.00 0.00 O ATOM 115 CB CYS A 10 -5.699 -3.088 0.022 1.00 0.00 C ATOM 116 SG CYS A 10 -6.686 -3.367 1.529 1.00 0.00 S ATOM 0 H CYS A 10 -3.875 -1.693 -1.096 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.977 -3.443 1.259 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -5.866 -2.068 -0.323 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -6.061 -3.753 -0.762 1.00 0.00 H new ATOM 121 N ARG A 11 -3.239 -5.542 0.186 1.00 0.00 N ATOM 122 CA ARG A 11 -2.786 -6.789 -0.418 1.00 0.00 C ATOM 123 C ARG A 11 -3.934 -7.488 -1.148 1.00 0.00 C ATOM 124 O ARG A 11 -4.116 -7.303 -2.351 1.00 0.00 O ATOM 125 CB ARG A 11 -2.182 -7.710 0.649 1.00 0.00 C ATOM 126 CG ARG A 11 -1.783 -9.080 0.122 1.00 0.00 C ATOM 127 CD ARG A 11 -2.413 -10.199 0.936 1.00 0.00 C ATOM 128 NE ARG A 11 -2.063 -10.110 2.352 1.00 0.00 N ATOM 129 CZ ARG A 11 -0.854 -10.386 2.836 1.00 0.00 C ATOM 130 NH1 ARG A 11 0.122 -10.770 2.022 1.00 0.00 N ATOM 131 NH2 ARG A 11 -0.621 -10.279 4.137 1.00 0.00 N ATOM 0 H ARG A 11 -3.120 -5.494 1.198 1.00 0.00 H new ATOM 0 HA ARG A 11 -2.013 -6.555 -1.150 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -1.305 -7.227 1.079 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.903 -7.837 1.456 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.087 -9.172 -0.921 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -0.698 -9.178 0.147 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -3.497 -10.160 0.827 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -2.087 -11.162 0.542 1.00 0.00 H new ATOM 0 HE ARG A 11 -2.788 -9.819 3.008 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -0.053 -10.855 1.021 1.00 0.00 H new ATOM 0 HH12 ARG A 11 1.047 -10.980 2.398 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -1.368 -9.985 4.766 1.00 0.00 H new ATOM 0 HH22 ARG A 11 0.305 -10.490 4.508 1.00 0.00 H new ATOM 145 N GLN A 12 -4.706 -8.285 -0.417 1.00 0.00 N ATOM 146 CA GLN A 12 -5.835 -9.001 -1.000 1.00 0.00 C ATOM 147 C GLN A 12 -7.150 -8.553 -0.368 1.00 0.00 C ATOM 148 O GLN A 12 -8.214 -8.677 -0.974 1.00 0.00 O ATOM 149 CB GLN A 12 -5.657 -10.510 -0.819 1.00 0.00 C ATOM 150 CG GLN A 12 -4.687 -11.131 -1.811 1.00 0.00 C ATOM 151 CD GLN A 12 -5.235 -11.156 -3.224 1.00 0.00 C ATOM 152 OE1 GLN A 12 -6.172 -10.429 -3.552 1.00 0.00 O ATOM 153 NE2 GLN A 12 -4.651 -11.996 -4.071 1.00 0.00 N ATOM 0 H GLN A 12 -4.571 -8.451 0.580 1.00 0.00 H new ATOM 0 HA GLN A 12 -5.868 -8.771 -2.065 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -5.304 -10.707 0.193 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -6.627 -10.997 -0.919 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -3.752 -10.571 -1.798 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -4.454 -12.149 -1.497 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -3.877 -12.581 -3.757 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -4.977 -12.056 -5.036 1.00 0.00 H new ATOM 162 N CYS A 13 -7.068 -8.033 0.854 1.00 0.00 N ATOM 163 CA CYS A 13 -8.248 -7.566 1.574 1.00 0.00 C ATOM 164 C CYS A 13 -7.883 -7.131 2.992 1.00 0.00 C ATOM 165 O CYS A 13 -8.668 -7.304 3.925 1.00 0.00 O ATOM 166 CB CYS A 13 -9.313 -8.668 1.622 1.00 0.00 C ATOM 167 SG CYS A 13 -10.721 -8.392 0.498 1.00 0.00 S ATOM 0 H CYS A 13 -6.193 -7.925 1.367 1.00 0.00 H new ATOM 0 HA CYS A 13 -8.651 -6.705 1.041 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -8.846 -9.621 1.374 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -9.687 -8.752 2.642 1.00 0.00 H new ATOM 172 N LYS A 14 -6.688 -6.566 3.152 1.00 0.00 N ATOM 173 CA LYS A 14 -6.231 -6.113 4.459 1.00 0.00 C ATOM 174 C LYS A 14 -5.118 -5.080 4.317 1.00 0.00 C ATOM 175 O LYS A 14 -4.251 -5.200 3.451 1.00 0.00 O ATOM 176 CB LYS A 14 -5.740 -7.301 5.290 1.00 0.00 C ATOM 177 CG LYS A 14 -6.766 -7.809 6.290 1.00 0.00 C ATOM 178 CD LYS A 14 -6.718 -9.323 6.419 1.00 0.00 C ATOM 179 CE LYS A 14 -8.030 -9.879 6.947 1.00 0.00 C ATOM 180 NZ LYS A 14 -9.102 -9.848 5.914 1.00 0.00 N ATOM 0 H LYS A 14 -6.023 -6.412 2.394 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.072 -5.645 4.970 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.465 -8.115 4.619 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.836 -7.011 5.825 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -6.583 -7.354 7.263 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -7.764 -7.501 5.977 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -6.499 -9.765 5.447 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -5.906 -9.607 7.088 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -7.880 -10.905 7.284 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -8.346 -9.301 7.815 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -10.004 -9.583 6.358 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -8.858 -9.151 5.182 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -9.193 -10.789 5.480 1.00 0.00 H new ATOM 194 N LEU A 15 -5.150 -4.067 5.174 1.00 0.00 N ATOM 195 CA LEU A 15 -4.147 -3.010 5.152 1.00 0.00 C ATOM 196 C LEU A 15 -2.744 -3.586 5.310 1.00 0.00 C ATOM 197 O LEU A 15 -2.405 -4.140 6.356 1.00 0.00 O ATOM 198 CB LEU A 15 -4.429 -1.999 6.265 1.00 0.00 C ATOM 199 CG LEU A 15 -4.670 -0.564 5.795 1.00 0.00 C ATOM 200 CD1 LEU A 15 -6.153 -0.326 5.549 1.00 0.00 C ATOM 201 CD2 LEU A 15 -4.132 0.427 6.817 1.00 0.00 C ATOM 0 H LEU A 15 -5.862 -3.955 5.895 1.00 0.00 H new ATOM 0 HA LEU A 15 -4.201 -2.506 4.187 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -5.303 -2.333 6.824 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -3.587 -2.001 6.958 1.00 0.00 H new ATOM 0 HG LEU A 15 -4.138 -0.414 4.856 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -6.306 0.700 5.215 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -6.510 -1.014 4.783 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -6.707 -0.493 6.473 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -4.311 1.444 6.467 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -4.638 0.277 7.771 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -3.061 0.271 6.946 1.00 0.00 H new ATOM 213 N LYS A 16 -1.932 -3.451 4.267 1.00 0.00 N ATOM 214 CA LYS A 16 -0.567 -3.959 4.298 1.00 0.00 C ATOM 215 C LYS A 16 0.220 -3.320 5.443 1.00 0.00 C ATOM 216 O LYS A 16 0.071 -2.129 5.715 1.00 0.00 O ATOM 217 CB LYS A 16 0.136 -3.686 2.967 1.00 0.00 C ATOM 218 CG LYS A 16 -0.216 -4.684 1.876 1.00 0.00 C ATOM 219 CD LYS A 16 0.856 -4.732 0.798 1.00 0.00 C ATOM 220 CE LYS A 16 0.245 -4.801 -0.593 1.00 0.00 C ATOM 221 NZ LYS A 16 0.296 -3.485 -1.288 1.00 0.00 N ATOM 0 H LYS A 16 -2.195 -2.996 3.393 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.609 -5.036 4.461 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.124 -2.683 2.628 1.00 0.00 H new ATOM 0 HB3 LYS A 16 1.214 -3.700 3.126 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.338 -5.675 2.313 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.172 -4.413 1.428 1.00 0.00 H new ATOM 0 HD2 LYS A 16 1.490 -3.849 0.875 1.00 0.00 H new ATOM 0 HD3 LYS A 16 1.496 -5.599 0.959 1.00 0.00 H new ATOM 0 HE2 LYS A 16 0.776 -5.546 -1.186 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -0.791 -5.132 -0.519 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -0.645 -3.256 -1.667 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 0.587 -2.748 -0.615 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.982 -3.531 -2.069 1.00 0.00 H new ATOM 235 N PRO A 17 1.067 -4.103 6.135 1.00 0.00 N ATOM 236 CA PRO A 17 1.868 -3.596 7.256 1.00 0.00 C ATOM 237 C PRO A 17 2.818 -2.478 6.838 1.00 0.00 C ATOM 238 O PRO A 17 3.600 -2.635 5.900 1.00 0.00 O ATOM 239 CB PRO A 17 2.668 -4.820 7.720 1.00 0.00 C ATOM 240 CG PRO A 17 1.943 -5.998 7.167 1.00 0.00 C ATOM 241 CD PRO A 17 1.308 -5.534 5.888 1.00 0.00 C ATOM 0 HA PRO A 17 1.236 -3.163 8.032 1.00 0.00 H new ATOM 0 HB2 PRO A 17 3.694 -4.782 7.353 1.00 0.00 H new ATOM 0 HB3 PRO A 17 2.721 -4.866 8.808 1.00 0.00 H new ATOM 0 HG2 PRO A 17 2.628 -6.826 6.984 1.00 0.00 H new ATOM 0 HG3 PRO A 17 1.190 -6.356 7.868 1.00 0.00 H new ATOM 0 HD2 PRO A 17 1.965 -5.690 5.032 1.00 0.00 H new ATOM 0 HD3 PRO A 17 0.381 -6.069 5.681 1.00 0.00 H new ATOM 249 N ALA A 18 2.749 -1.351 7.544 1.00 0.00 N ATOM 250 CA ALA A 18 3.608 -0.206 7.256 1.00 0.00 C ATOM 251 C ALA A 18 5.055 -0.641 7.051 1.00 0.00 C ATOM 252 O ALA A 18 5.681 -1.196 7.954 1.00 0.00 O ATOM 253 CB ALA A 18 3.518 0.815 8.380 1.00 0.00 C ATOM 0 H ALA A 18 2.105 -1.207 8.322 1.00 0.00 H new ATOM 0 HA ALA A 18 3.260 0.254 6.331 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.163 1.664 8.153 1.00 0.00 H new ATOM 0 HB2 ALA A 18 2.488 1.158 8.478 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.838 0.356 9.315 1.00 0.00 H new ATOM 259 N GLY A 19 5.577 -0.391 5.857 1.00 0.00 N ATOM 260 CA GLY A 19 6.942 -0.769 5.548 1.00 0.00 C ATOM 261 C GLY A 19 7.031 -1.708 4.359 1.00 0.00 C ATOM 262 O GLY A 19 8.115 -2.173 4.008 1.00 0.00 O ATOM 0 H GLY A 19 5.078 0.068 5.095 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.526 0.128 5.343 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.389 -1.248 6.419 1.00 0.00 H new ATOM 266 N THR A 20 5.888 -1.987 3.734 1.00 0.00 N ATOM 267 CA THR A 20 5.847 -2.872 2.578 1.00 0.00 C ATOM 268 C THR A 20 5.445 -2.098 1.329 1.00 0.00 C ATOM 269 O THR A 20 4.426 -1.407 1.317 1.00 0.00 O ATOM 270 CB THR A 20 4.865 -4.020 2.820 1.00 0.00 C ATOM 271 OG1 THR A 20 5.197 -4.721 4.006 1.00 0.00 O ATOM 272 CG2 THR A 20 4.827 -5.024 1.689 1.00 0.00 C ATOM 0 H THR A 20 4.981 -1.612 4.011 1.00 0.00 H new ATOM 0 HA THR A 20 6.844 -3.287 2.428 1.00 0.00 H new ATOM 0 HB THR A 20 3.885 -3.550 2.899 1.00 0.00 H new ATOM 0 HG1 THR A 20 4.820 -4.252 4.780 1.00 0.00 H new ATOM 0 HG21 THR A 20 4.111 -5.811 1.925 1.00 0.00 H new ATOM 0 HG22 THR A 20 4.526 -4.524 0.768 1.00 0.00 H new ATOM 0 HG23 THR A 20 5.817 -5.461 1.557 1.00 0.00 H new ATOM 280 N THR A 21 6.253 -2.212 0.279 1.00 0.00 N ATOM 281 CA THR A 21 5.982 -1.515 -0.974 1.00 0.00 C ATOM 282 C THR A 21 4.530 -1.699 -1.408 1.00 0.00 C ATOM 283 O THR A 21 4.087 -2.817 -1.671 1.00 0.00 O ATOM 284 CB THR A 21 6.922 -2.013 -2.071 1.00 0.00 C ATOM 285 OG1 THR A 21 6.824 -1.197 -3.225 1.00 0.00 O ATOM 286 CG2 THR A 21 6.643 -3.435 -2.490 1.00 0.00 C ATOM 0 H THR A 21 7.100 -2.780 0.271 1.00 0.00 H new ATOM 0 HA THR A 21 6.155 -0.452 -0.809 1.00 0.00 H new ATOM 0 HB THR A 21 7.922 -1.966 -1.640 1.00 0.00 H new ATOM 0 HG1 THR A 21 6.776 -0.256 -2.957 1.00 0.00 H new ATOM 0 HG21 THR A 21 7.344 -3.728 -3.271 1.00 0.00 H new ATOM 0 HG22 THR A 21 6.759 -4.097 -1.632 1.00 0.00 H new ATOM 0 HG23 THR A 21 5.624 -3.509 -2.870 1.00 0.00 H new ATOM 294 N CYS A 22 3.795 -0.595 -1.483 1.00 0.00 N ATOM 295 CA CYS A 22 2.395 -0.640 -1.887 1.00 0.00 C ATOM 296 C CYS A 22 2.240 -0.273 -3.355 1.00 0.00 C ATOM 297 O CYS A 22 1.252 0.346 -3.749 1.00 0.00 O ATOM 298 CB CYS A 22 1.552 0.305 -1.028 1.00 0.00 C ATOM 299 SG CYS A 22 2.246 1.981 -0.839 1.00 0.00 S ATOM 0 H CYS A 22 4.144 0.339 -1.270 1.00 0.00 H new ATOM 0 HA CYS A 22 2.042 -1.661 -1.742 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.558 0.385 -1.468 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.429 -0.137 -0.039 1.00 0.00 H new ATOM 304 N TRP A 23 3.221 -0.654 -4.165 1.00 0.00 N ATOM 305 CA TRP A 23 3.179 -0.355 -5.589 1.00 0.00 C ATOM 306 C TRP A 23 4.375 -0.952 -6.319 1.00 0.00 C ATOM 307 O TRP A 23 4.238 -1.907 -7.083 1.00 0.00 O ATOM 308 CB TRP A 23 3.136 1.159 -5.805 1.00 0.00 C ATOM 309 CG TRP A 23 2.206 1.576 -6.901 1.00 0.00 C ATOM 310 CD1 TRP A 23 1.576 0.762 -7.795 1.00 0.00 C ATOM 311 CD2 TRP A 23 1.805 2.911 -7.221 1.00 0.00 C ATOM 312 NE1 TRP A 23 0.808 1.509 -8.653 1.00 0.00 N ATOM 313 CE2 TRP A 23 0.932 2.831 -8.319 1.00 0.00 C ATOM 314 CE3 TRP A 23 2.100 4.166 -6.684 1.00 0.00 C ATOM 315 CZ2 TRP A 23 0.351 3.957 -8.891 1.00 0.00 C ATOM 316 CZ3 TRP A 23 1.524 5.284 -7.253 1.00 0.00 C ATOM 317 CH2 TRP A 23 0.658 5.173 -8.346 1.00 0.00 C ATOM 0 H TRP A 23 4.049 -1.167 -3.862 1.00 0.00 H new ATOM 0 HA TRP A 23 2.276 -0.806 -6.000 1.00 0.00 H new ATOM 0 HB2 TRP A 23 2.832 1.643 -4.877 1.00 0.00 H new ATOM 0 HB3 TRP A 23 4.140 1.515 -6.036 1.00 0.00 H new ATOM 0 HD1 TRP A 23 1.668 -0.314 -7.824 1.00 0.00 H new ATOM 0 HE1 TRP A 23 0.238 1.140 -9.414 1.00 0.00 H new ATOM 0 HE3 TRP A 23 2.766 4.260 -5.839 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -0.318 3.874 -9.735 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 1.746 6.260 -6.848 1.00 0.00 H new ATOM 0 HH2 TRP A 23 0.223 6.067 -8.768 1.00 0.00 H new ATOM 328 N LYS A 24 5.544 -0.376 -6.083 1.00 0.00 N ATOM 329 CA LYS A 24 6.768 -0.840 -6.722 1.00 0.00 C ATOM 330 C LYS A 24 6.669 -0.707 -8.239 1.00 0.00 C ATOM 331 O LYS A 24 7.316 -1.448 -8.980 1.00 0.00 O ATOM 332 CB LYS A 24 7.048 -2.294 -6.341 1.00 0.00 C ATOM 333 CG LYS A 24 8.461 -2.748 -6.669 1.00 0.00 C ATOM 334 CD LYS A 24 8.497 -4.216 -7.062 1.00 0.00 C ATOM 335 CE LYS A 24 7.837 -4.448 -8.412 1.00 0.00 C ATOM 336 NZ LYS A 24 8.832 -4.473 -9.519 1.00 0.00 N ATOM 0 H LYS A 24 5.672 0.415 -5.452 1.00 0.00 H new ATOM 0 HA LYS A 24 7.592 -0.218 -6.373 1.00 0.00 H new ATOM 0 HB2 LYS A 24 6.873 -2.421 -5.273 1.00 0.00 H new ATOM 0 HB3 LYS A 24 6.339 -2.940 -6.859 1.00 0.00 H new ATOM 0 HG2 LYS A 24 8.859 -2.142 -7.483 1.00 0.00 H new ATOM 0 HG3 LYS A 24 9.106 -2.585 -5.806 1.00 0.00 H new ATOM 0 HD2 LYS A 24 9.531 -4.559 -7.098 1.00 0.00 H new ATOM 0 HD3 LYS A 24 7.990 -4.810 -6.301 1.00 0.00 H new ATOM 0 HE2 LYS A 24 7.292 -5.392 -8.392 1.00 0.00 H new ATOM 0 HE3 LYS A 24 7.106 -3.661 -8.599 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 8.342 -4.633 -10.422 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 9.335 -3.563 -9.554 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 9.515 -5.240 -9.355 1.00 0.00 H new ATOM 350 N THR A 25 5.854 0.241 -8.696 1.00 0.00 N ATOM 351 CA THR A 25 5.672 0.469 -10.125 1.00 0.00 C ATOM 352 C THR A 25 7.000 0.815 -10.789 1.00 0.00 C ATOM 353 O THR A 25 7.749 1.659 -10.299 1.00 0.00 O ATOM 354 CB THR A 25 4.656 1.591 -10.362 1.00 0.00 C ATOM 355 OG1 THR A 25 3.541 1.446 -9.503 1.00 0.00 O ATOM 356 CG2 THR A 25 4.135 1.637 -11.782 1.00 0.00 C ATOM 0 H THR A 25 5.310 0.862 -8.097 1.00 0.00 H new ATOM 0 HA THR A 25 5.291 -0.450 -10.571 1.00 0.00 H new ATOM 0 HB THR A 25 5.196 2.516 -10.159 1.00 0.00 H new ATOM 0 HG1 THR A 25 3.714 1.915 -8.660 1.00 0.00 H new ATOM 0 HG21 THR A 25 3.420 2.454 -11.881 1.00 0.00 H new ATOM 0 HG22 THR A 25 4.966 1.796 -12.469 1.00 0.00 H new ATOM 0 HG23 THR A 25 3.643 0.694 -12.020 1.00 0.00 H new ATOM 364 N SER A 26 7.286 0.157 -11.909 1.00 0.00 N ATOM 365 CA SER A 26 8.526 0.392 -12.644 1.00 0.00 C ATOM 366 C SER A 26 8.766 1.885 -12.855 1.00 0.00 C ATOM 367 O SER A 26 9.908 2.329 -12.973 1.00 0.00 O ATOM 368 CB SER A 26 8.486 -0.325 -13.994 1.00 0.00 C ATOM 369 OG SER A 26 7.211 -0.200 -14.601 1.00 0.00 O ATOM 0 H SER A 26 6.675 -0.544 -12.328 1.00 0.00 H new ATOM 0 HA SER A 26 9.349 -0.007 -12.051 1.00 0.00 H new ATOM 0 HB2 SER A 26 9.248 0.091 -14.653 1.00 0.00 H new ATOM 0 HB3 SER A 26 8.725 -1.380 -13.856 1.00 0.00 H new ATOM 0 HG SER A 26 7.212 -0.665 -15.463 1.00 0.00 H new ATOM 375 N VAL A 27 7.682 2.652 -12.903 1.00 0.00 N ATOM 376 CA VAL A 27 7.775 4.093 -13.100 1.00 0.00 C ATOM 377 C VAL A 27 7.746 4.839 -11.768 1.00 0.00 C ATOM 378 O VAL A 27 8.210 5.976 -11.676 1.00 0.00 O ATOM 379 CB VAL A 27 6.630 4.612 -13.992 1.00 0.00 C ATOM 380 CG1 VAL A 27 5.280 4.355 -13.338 1.00 0.00 C ATOM 381 CG2 VAL A 27 6.812 6.094 -14.289 1.00 0.00 C ATOM 0 H VAL A 27 6.730 2.300 -12.808 1.00 0.00 H new ATOM 0 HA VAL A 27 8.728 4.282 -13.595 1.00 0.00 H new ATOM 0 HB VAL A 27 6.659 4.069 -14.936 1.00 0.00 H new ATOM 0 HG11 VAL A 27 4.486 4.729 -13.984 1.00 0.00 H new ATOM 0 HG12 VAL A 27 5.148 3.284 -13.184 1.00 0.00 H new ATOM 0 HG13 VAL A 27 5.238 4.868 -12.377 1.00 0.00 H new ATOM 0 HG21 VAL A 27 5.994 6.442 -14.920 1.00 0.00 H new ATOM 0 HG22 VAL A 27 6.813 6.655 -13.354 1.00 0.00 H new ATOM 0 HG23 VAL A 27 7.759 6.248 -14.806 1.00 0.00 H new ATOM 391 N SER A 28 7.192 4.202 -10.740 1.00 0.00 N ATOM 392 CA SER A 28 7.101 4.825 -9.425 1.00 0.00 C ATOM 393 C SER A 28 6.923 3.784 -8.321 1.00 0.00 C ATOM 394 O SER A 28 5.867 3.164 -8.204 1.00 0.00 O ATOM 395 CB SER A 28 5.936 5.813 -9.398 1.00 0.00 C ATOM 396 OG SER A 28 6.148 6.827 -8.431 1.00 0.00 O ATOM 0 H SER A 28 6.802 3.261 -10.792 1.00 0.00 H new ATOM 0 HA SER A 28 8.036 5.354 -9.240 1.00 0.00 H new ATOM 0 HB2 SER A 28 5.816 6.265 -10.383 1.00 0.00 H new ATOM 0 HB3 SER A 28 5.010 5.282 -9.176 1.00 0.00 H new ATOM 0 HG SER A 28 5.936 6.479 -7.540 1.00 0.00 H new ATOM 402 N SER A 29 7.957 3.610 -7.504 1.00 0.00 N ATOM 403 CA SER A 29 7.908 2.656 -6.401 1.00 0.00 C ATOM 404 C SER A 29 7.576 3.371 -5.095 1.00 0.00 C ATOM 405 O SER A 29 8.142 4.422 -4.792 1.00 0.00 O ATOM 406 CB SER A 29 9.243 1.919 -6.272 1.00 0.00 C ATOM 407 OG SER A 29 9.648 1.375 -7.516 1.00 0.00 O ATOM 0 H SER A 29 8.839 4.117 -7.585 1.00 0.00 H new ATOM 0 HA SER A 29 7.125 1.927 -6.611 1.00 0.00 H new ATOM 0 HB2 SER A 29 10.007 2.605 -5.906 1.00 0.00 H new ATOM 0 HB3 SER A 29 9.152 1.121 -5.535 1.00 0.00 H new ATOM 0 HG SER A 29 10.504 0.911 -7.407 1.00 0.00 H new ATOM 413 N HIS A 30 6.649 2.804 -4.329 1.00 0.00 N ATOM 414 CA HIS A 30 6.237 3.402 -3.064 1.00 0.00 C ATOM 415 C HIS A 30 6.171 2.355 -1.956 1.00 0.00 C ATOM 416 O HIS A 30 6.276 1.158 -2.217 1.00 0.00 O ATOM 417 CB HIS A 30 4.874 4.076 -3.224 1.00 0.00 C ATOM 418 CG HIS A 30 4.807 5.028 -4.377 1.00 0.00 C ATOM 419 ND1 HIS A 30 4.411 6.342 -4.249 1.00 0.00 N ATOM 420 CD2 HIS A 30 5.082 4.847 -5.691 1.00 0.00 C ATOM 421 CE1 HIS A 30 4.445 6.927 -5.433 1.00 0.00 C ATOM 422 NE2 HIS A 30 4.849 6.043 -6.325 1.00 0.00 N ATOM 0 H HIS A 30 6.170 1.934 -4.561 1.00 0.00 H new ATOM 0 HA HIS A 30 6.980 4.149 -2.784 1.00 0.00 H new ATOM 0 HB2 HIS A 30 4.111 3.308 -3.353 1.00 0.00 H new ATOM 0 HB3 HIS A 30 4.634 4.613 -2.306 1.00 0.00 H new ATOM 0 HD1 HIS A 30 4.135 6.792 -3.376 1.00 0.00 H new ATOM 0 HD2 HIS A 30 5.421 3.932 -6.154 1.00 0.00 H new ATOM 0 HE1 HIS A 30 4.186 7.956 -5.636 1.00 0.00 H new ATOM 431 N TYR A 31 5.994 2.819 -0.721 1.00 0.00 N ATOM 432 CA TYR A 31 5.914 1.926 0.432 1.00 0.00 C ATOM 433 C TYR A 31 4.657 2.202 1.252 1.00 0.00 C ATOM 434 O TYR A 31 4.278 3.356 1.452 1.00 0.00 O ATOM 435 CB TYR A 31 7.158 2.087 1.312 1.00 0.00 C ATOM 436 CG TYR A 31 8.126 0.930 1.216 1.00 0.00 C ATOM 437 CD1 TYR A 31 8.710 0.393 2.357 1.00 0.00 C ATOM 438 CD2 TYR A 31 8.458 0.375 -0.013 1.00 0.00 C ATOM 439 CE1 TYR A 31 9.597 -0.664 2.275 1.00 0.00 C ATOM 440 CE2 TYR A 31 9.344 -0.683 -0.103 1.00 0.00 C ATOM 441 CZ TYR A 31 9.910 -1.198 1.043 1.00 0.00 C ATOM 442 OH TYR A 31 10.792 -2.251 0.958 1.00 0.00 O ATOM 0 H TYR A 31 5.903 3.809 -0.493 1.00 0.00 H new ATOM 0 HA TYR A 31 5.865 0.901 0.064 1.00 0.00 H new ATOM 0 HB2 TYR A 31 7.674 3.005 1.031 1.00 0.00 H new ATOM 0 HB3 TYR A 31 6.845 2.202 2.350 1.00 0.00 H new ATOM 0 HD1 TYR A 31 8.467 0.808 3.324 1.00 0.00 H new ATOM 0 HD2 TYR A 31 8.017 0.776 -0.913 1.00 0.00 H new ATOM 0 HE1 TYR A 31 10.043 -1.069 3.171 1.00 0.00 H new ATOM 0 HE2 TYR A 31 9.591 -1.104 -1.067 1.00 0.00 H new ATOM 0 HH TYR A 31 10.903 -2.510 0.019 1.00 0.00 H new ATOM 452 N CYS A 32 4.015 1.138 1.731 1.00 0.00 N ATOM 453 CA CYS A 32 2.808 1.278 2.533 1.00 0.00 C ATOM 454 C CYS A 32 3.156 1.740 3.941 1.00 0.00 C ATOM 455 O CYS A 32 4.153 1.306 4.519 1.00 0.00 O ATOM 456 CB CYS A 32 2.044 -0.047 2.588 1.00 0.00 C ATOM 457 SG CYS A 32 0.237 0.137 2.772 1.00 0.00 S ATOM 0 H CYS A 32 4.312 0.174 1.577 1.00 0.00 H new ATOM 0 HA CYS A 32 2.171 2.029 2.065 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.250 -0.610 1.678 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.424 -0.638 3.421 1.00 0.00 H new ATOM 462 N THR A 33 2.329 2.619 4.490 1.00 0.00 N ATOM 463 CA THR A 33 2.548 3.136 5.833 1.00 0.00 C ATOM 464 C THR A 33 1.602 2.467 6.822 1.00 0.00 C ATOM 465 O THR A 33 1.355 2.990 7.909 1.00 0.00 O ATOM 466 CB THR A 33 2.347 4.652 5.861 1.00 0.00 C ATOM 467 OG1 THR A 33 0.967 4.974 5.880 1.00 0.00 O ATOM 468 CG2 THR A 33 2.967 5.362 4.676 1.00 0.00 C ATOM 0 H THR A 33 1.500 2.989 4.025 1.00 0.00 H new ATOM 0 HA THR A 33 3.575 2.912 6.123 1.00 0.00 H new ATOM 0 HB THR A 33 2.846 4.992 6.769 1.00 0.00 H new ATOM 0 HG1 THR A 33 0.859 5.948 5.900 1.00 0.00 H new ATOM 0 HG21 THR A 33 2.787 6.434 4.759 1.00 0.00 H new ATOM 0 HG22 THR A 33 4.041 5.174 4.660 1.00 0.00 H new ATOM 0 HG23 THR A 33 2.520 4.990 3.754 1.00 0.00 H new ATOM 476 N GLY A 34 1.075 1.306 6.437 1.00 0.00 N ATOM 477 CA GLY A 34 0.158 0.578 7.301 1.00 0.00 C ATOM 478 C GLY A 34 -0.899 1.472 7.929 1.00 0.00 C ATOM 479 O GLY A 34 -1.395 1.184 9.018 1.00 0.00 O ATOM 0 H GLY A 34 1.267 0.856 5.542 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -0.333 -0.206 6.723 1.00 0.00 H new ATOM 0 HA3 GLY A 34 0.725 0.085 8.090 1.00 0.00 H new ATOM 483 N ARG A 35 -1.242 2.558 7.242 1.00 0.00 N ATOM 484 CA ARG A 35 -2.244 3.493 7.742 1.00 0.00 C ATOM 485 C ARG A 35 -3.549 3.356 6.966 1.00 0.00 C ATOM 486 O ARG A 35 -4.634 3.559 7.512 1.00 0.00 O ATOM 487 CB ARG A 35 -1.726 4.929 7.642 1.00 0.00 C ATOM 488 CG ARG A 35 -2.417 5.893 8.593 1.00 0.00 C ATOM 489 CD ARG A 35 -1.468 6.980 9.071 1.00 0.00 C ATOM 490 NE ARG A 35 -0.737 6.579 10.271 1.00 0.00 N ATOM 491 CZ ARG A 35 -1.312 6.361 11.452 1.00 0.00 C ATOM 492 NH1 ARG A 35 -2.624 6.503 11.595 1.00 0.00 N ATOM 493 NH2 ARG A 35 -0.573 5.999 12.492 1.00 0.00 N ATOM 0 H ARG A 35 -0.841 2.812 6.339 1.00 0.00 H new ATOM 0 HA ARG A 35 -2.437 3.256 8.788 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -0.655 4.935 7.846 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -1.858 5.283 6.620 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -3.272 6.349 8.093 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -2.805 5.344 9.451 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -0.760 7.218 8.277 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -2.033 7.889 9.277 1.00 0.00 H new ATOM 0 HE ARG A 35 0.273 6.459 10.200 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -3.197 6.780 10.798 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -3.059 6.335 12.502 1.00 0.00 H new ATOM 0 HH21 ARG A 35 0.435 5.888 12.387 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -1.013 5.832 13.397 1.00 0.00 H new ATOM 507 N SER A 36 -3.435 3.006 5.689 1.00 0.00 N ATOM 508 CA SER A 36 -4.602 2.835 4.832 1.00 0.00 C ATOM 509 C SER A 36 -4.284 1.889 3.680 1.00 0.00 C ATOM 510 O SER A 36 -3.130 1.513 3.476 1.00 0.00 O ATOM 511 CB SER A 36 -5.064 4.187 4.286 1.00 0.00 C ATOM 512 OG SER A 36 -5.964 4.818 5.181 1.00 0.00 O ATOM 0 H SER A 36 -2.543 2.835 5.224 1.00 0.00 H new ATOM 0 HA SER A 36 -5.405 2.403 5.428 1.00 0.00 H new ATOM 0 HB2 SER A 36 -4.200 4.830 4.121 1.00 0.00 H new ATOM 0 HB3 SER A 36 -5.547 4.046 3.319 1.00 0.00 H new ATOM 0 HG SER A 36 -5.745 4.561 6.101 1.00 0.00 H new ATOM 518 N CYS A 37 -5.309 1.508 2.926 1.00 0.00 N ATOM 519 CA CYS A 37 -5.124 0.608 1.795 1.00 0.00 C ATOM 520 C CYS A 37 -4.922 1.389 0.499 1.00 0.00 C ATOM 521 O CYS A 37 -4.926 0.813 -0.589 1.00 0.00 O ATOM 522 CB CYS A 37 -6.321 -0.333 1.661 1.00 0.00 C ATOM 523 SG CYS A 37 -6.229 -1.800 2.739 1.00 0.00 S ATOM 0 H CYS A 37 -6.272 1.807 3.077 1.00 0.00 H new ATOM 0 HA CYS A 37 -4.228 0.016 1.980 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -7.232 0.219 1.891 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -6.400 -0.660 0.624 1.00 0.00 H new ATOM 528 N GLU A 38 -4.744 2.703 0.620 1.00 0.00 N ATOM 529 CA GLU A 38 -4.539 3.557 -0.544 1.00 0.00 C ATOM 530 C GLU A 38 -3.105 4.076 -0.596 1.00 0.00 C ATOM 531 O GLU A 38 -2.790 5.120 -0.025 1.00 0.00 O ATOM 532 CB GLU A 38 -5.518 4.733 -0.517 1.00 0.00 C ATOM 533 CG GLU A 38 -6.972 4.311 -0.382 1.00 0.00 C ATOM 534 CD GLU A 38 -7.794 5.301 0.420 1.00 0.00 C ATOM 535 OE1 GLU A 38 -7.509 6.514 0.338 1.00 0.00 O ATOM 536 OE2 GLU A 38 -8.723 4.863 1.131 1.00 0.00 O ATOM 0 H GLU A 38 -4.738 3.197 1.512 1.00 0.00 H new ATOM 0 HA GLU A 38 -4.721 2.960 -1.437 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -5.261 5.390 0.313 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -5.400 5.314 -1.432 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -7.409 4.202 -1.375 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -7.020 3.333 0.096 1.00 0.00 H new ATOM 543 N CYS A 39 -2.240 3.338 -1.287 1.00 0.00 N ATOM 544 CA CYS A 39 -0.834 3.716 -1.423 1.00 0.00 C ATOM 545 C CYS A 39 -0.693 5.197 -1.780 1.00 0.00 C ATOM 546 O CYS A 39 -1.382 5.694 -2.672 1.00 0.00 O ATOM 547 CB CYS A 39 -0.162 2.854 -2.496 1.00 0.00 C ATOM 548 SG CYS A 39 1.658 2.962 -2.518 1.00 0.00 S ATOM 0 H CYS A 39 -2.488 2.471 -1.764 1.00 0.00 H new ATOM 0 HA CYS A 39 -0.343 3.549 -0.464 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -0.450 1.814 -2.342 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -0.543 3.149 -3.473 1.00 0.00 H new ATOM 553 N PRO A 40 0.200 5.927 -1.087 1.00 0.00 N ATOM 554 CA PRO A 40 0.418 7.356 -1.340 1.00 0.00 C ATOM 555 C PRO A 40 1.029 7.616 -2.712 1.00 0.00 C ATOM 556 O PRO A 40 1.389 6.683 -3.430 1.00 0.00 O ATOM 557 CB PRO A 40 1.390 7.775 -0.234 1.00 0.00 C ATOM 558 CG PRO A 40 2.078 6.517 0.168 1.00 0.00 C ATOM 559 CD PRO A 40 1.065 5.421 -0.004 1.00 0.00 C ATOM 0 HA PRO A 40 -0.518 7.915 -1.334 1.00 0.00 H new ATOM 0 HB2 PRO A 40 2.102 8.517 -0.594 1.00 0.00 H new ATOM 0 HB3 PRO A 40 0.862 8.223 0.608 1.00 0.00 H new ATOM 0 HG2 PRO A 40 2.957 6.337 -0.451 1.00 0.00 H new ATOM 0 HG3 PRO A 40 2.422 6.573 1.201 1.00 0.00 H new ATOM 0 HD2 PRO A 40 1.536 4.476 -0.274 1.00 0.00 H new ATOM 0 HD3 PRO A 40 0.502 5.246 0.913 1.00 0.00 H new ATOM 567 N SER A 41 1.142 8.891 -3.071 1.00 0.00 N ATOM 568 CA SER A 41 1.709 9.276 -4.358 1.00 0.00 C ATOM 569 C SER A 41 3.163 9.711 -4.205 1.00 0.00 C ATOM 570 O SER A 41 3.653 10.551 -4.960 1.00 0.00 O ATOM 571 CB SER A 41 0.890 10.407 -4.981 1.00 0.00 C ATOM 572 OG SER A 41 -0.420 9.972 -5.303 1.00 0.00 O ATOM 0 H SER A 41 0.848 9.675 -2.488 1.00 0.00 H new ATOM 0 HA SER A 41 1.676 8.407 -5.015 1.00 0.00 H new ATOM 0 HB2 SER A 41 0.837 11.246 -4.288 1.00 0.00 H new ATOM 0 HB3 SER A 41 1.388 10.768 -5.881 1.00 0.00 H new ATOM 0 HG SER A 41 -0.923 10.714 -5.698 1.00 0.00 H new ATOM 578 N TYR A 42 3.850 9.132 -3.225 1.00 0.00 N ATOM 579 CA TYR A 42 5.249 9.460 -2.975 1.00 0.00 C ATOM 580 C TYR A 42 6.055 8.200 -2.666 1.00 0.00 C ATOM 581 O TYR A 42 5.534 7.245 -2.090 1.00 0.00 O ATOM 582 CB TYR A 42 5.365 10.454 -1.818 1.00 0.00 C ATOM 583 CG TYR A 42 4.919 9.891 -0.486 1.00 0.00 C ATOM 584 CD1 TYR A 42 3.707 10.269 0.078 1.00 0.00 C ATOM 585 CD2 TYR A 42 5.710 8.984 0.206 1.00 0.00 C ATOM 586 CE1 TYR A 42 3.297 9.758 1.295 1.00 0.00 C ATOM 587 CE2 TYR A 42 5.307 8.468 1.422 1.00 0.00 C ATOM 588 CZ TYR A 42 4.100 8.858 1.963 1.00 0.00 C ATOM 589 OH TYR A 42 3.694 8.346 3.174 1.00 0.00 O ATOM 0 H TYR A 42 3.461 8.434 -2.591 1.00 0.00 H new ATOM 0 HA TYR A 42 5.656 9.918 -3.876 1.00 0.00 H new ATOM 0 HB2 TYR A 42 6.401 10.782 -1.735 1.00 0.00 H new ATOM 0 HB3 TYR A 42 4.768 11.337 -2.048 1.00 0.00 H new ATOM 0 HD1 TYR A 42 3.075 10.973 -0.443 1.00 0.00 H new ATOM 0 HD2 TYR A 42 6.657 8.677 -0.214 1.00 0.00 H new ATOM 0 HE1 TYR A 42 2.352 10.062 1.721 1.00 0.00 H new ATOM 0 HE2 TYR A 42 5.934 7.762 1.947 1.00 0.00 H new ATOM 0 HH TYR A 42 4.373 7.725 3.511 1.00 0.00 H new ATOM 599 N PRO A 43 7.345 8.181 -3.046 1.00 0.00 N ATOM 600 CA PRO A 43 8.221 7.031 -2.807 1.00 0.00 C ATOM 601 C PRO A 43 8.583 6.875 -1.334 1.00 0.00 C ATOM 602 O PRO A 43 8.706 7.860 -0.606 1.00 0.00 O ATOM 603 CB PRO A 43 9.467 7.358 -3.632 1.00 0.00 C ATOM 604 CG PRO A 43 9.488 8.845 -3.708 1.00 0.00 C ATOM 605 CD PRO A 43 8.048 9.278 -3.739 1.00 0.00 C ATOM 0 HA PRO A 43 7.745 6.090 -3.084 1.00 0.00 H new ATOM 0 HB2 PRO A 43 10.369 6.973 -3.157 1.00 0.00 H new ATOM 0 HB3 PRO A 43 9.414 6.911 -4.625 1.00 0.00 H new ATOM 0 HG2 PRO A 43 10.006 9.272 -2.849 1.00 0.00 H new ATOM 0 HG3 PRO A 43 10.016 9.183 -4.599 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.904 10.231 -3.231 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.688 9.404 -4.760 1.00 0.00 H new ATOM 613 N GLY A 44 8.754 5.630 -0.902 1.00 0.00 N ATOM 614 CA GLY A 44 9.101 5.366 0.482 1.00 0.00 C ATOM 615 C GLY A 44 10.439 5.964 0.869 1.00 0.00 C ATOM 616 O GLY A 44 10.845 6.994 0.331 1.00 0.00 O ATOM 0 H GLY A 44 8.658 4.799 -1.486 1.00 0.00 H new ATOM 0 HA2 GLY A 44 8.324 5.770 1.131 1.00 0.00 H new ATOM 0 HA3 GLY A 44 9.126 4.289 0.648 1.00 0.00 H new ATOM 620 N ASN A 45 11.126 5.316 1.804 1.00 0.00 N ATOM 621 CA ASN A 45 12.427 5.789 2.263 1.00 0.00 C ATOM 622 C ASN A 45 12.315 7.184 2.870 1.00 0.00 C ATOM 623 O ASN A 45 13.219 8.008 2.728 1.00 0.00 O ATOM 624 CB ASN A 45 13.426 5.803 1.104 1.00 0.00 C ATOM 625 CG ASN A 45 13.425 4.502 0.326 1.00 0.00 C ATOM 626 OD1 ASN A 45 13.715 3.438 0.872 1.00 0.00 O ATOM 627 ND2 ASN A 45 13.099 4.582 -0.959 1.00 0.00 N ATOM 0 H ASN A 45 10.803 4.462 2.259 1.00 0.00 H new ATOM 0 HA ASN A 45 12.784 5.105 3.033 1.00 0.00 H new ATOM 0 HB2 ASN A 45 13.186 6.626 0.431 1.00 0.00 H new ATOM 0 HB3 ASN A 45 14.427 5.990 1.493 1.00 0.00 H new ATOM 0 HD21 ASN A 45 13.082 3.740 -1.534 1.00 0.00 H new ATOM 0 HD22 ASN A 45 12.865 5.486 -1.371 1.00 0.00 H new ATOM 634 N GLY A 46 11.200 7.443 3.545 1.00 0.00 N ATOM 635 CA GLY A 46 10.991 8.739 4.163 1.00 0.00 C ATOM 636 C GLY A 46 10.767 9.838 3.143 1.00 0.00 C ATOM 637 O GLY A 46 10.943 11.023 3.499 1.00 0.00 O ATOM 638 OXT GLY A 46 10.417 9.515 1.989 1.00 0.00 O ATOM 0 H GLY A 46 10.437 6.778 3.675 1.00 0.00 H new ATOM 0 HA2 GLY A 46 10.131 8.686 4.830 1.00 0.00 H new ATOM 0 HA3 GLY A 46 11.856 8.989 4.778 1.00 0.00 H new TER 642 GLY A 46