USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=15 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 Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 MET CE :methyl 174:sc= -1.42 (180deg=-1.76) USER MOD Single : A 5 THR OG1 : rot 71:sc= 0.478 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.00312 USER MOD Single : A 12 GLN : amide:sc= -1.55 X(o=-1.5,f=-1.4) 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 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.086 USER MOD Single : A 24 LYS NZ :NH3+ -173:sc= -0.0014 (180deg=-0.0783) USER MOD Single : A 25 THR OG1 : rot 127:sc= 0.11 USER MOD Single : A 26 SER OG : rot 180:sc= -0.387 USER MOD Single : A 28 SER OG : rot 180:sc= 0.0184 USER MOD Single : A 29 SER OG : rot 180:sc= -0.0209 USER MOD Single : A 30 HIS : no HD1:sc= -6.41! C(o=-6.4!,f=-7.2!) 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 Single : A 45 ASN : amide:sc= -0.131 K(o=-0.13,f=-2.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -20.889 -6.180 8.071 1.00 0.00 N ATOM 2 CA ALA A 1 -20.258 -4.944 8.603 1.00 0.00 C ATOM 3 C ALA A 1 -19.115 -4.484 7.705 1.00 0.00 C ATOM 4 O ALA A 1 -19.246 -3.508 6.967 1.00 0.00 O ATOM 5 CB ALA A 1 -19.756 -5.177 10.020 1.00 0.00 C ATOM 0 H1 ALA A 1 -21.664 -6.473 8.700 1.00 0.00 H new ATOM 0 H2 ALA A 1 -21.266 -5.995 7.120 1.00 0.00 H new ATOM 0 H3 ALA A 1 -20.179 -6.938 8.021 1.00 0.00 H new ATOM 0 HA ALA A 1 -21.012 -4.157 8.621 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -19.296 -4.264 10.398 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -20.593 -5.454 10.661 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -19.019 -5.980 10.017 1.00 0.00 H new ATOM 13 N MET A 2 -17.993 -5.193 7.775 1.00 0.00 N ATOM 14 CA MET A 2 -16.825 -4.857 6.968 1.00 0.00 C ATOM 15 C MET A 2 -16.925 -5.481 5.580 1.00 0.00 C ATOM 16 O MET A 2 -17.591 -6.500 5.393 1.00 0.00 O ATOM 17 CB MET A 2 -15.547 -5.331 7.662 1.00 0.00 C ATOM 18 CG MET A 2 -15.245 -4.589 8.954 1.00 0.00 C ATOM 19 SD MET A 2 -14.047 -3.261 8.728 1.00 0.00 S ATOM 20 CE MET A 2 -14.830 -2.316 7.424 1.00 0.00 C ATOM 0 H MET A 2 -17.868 -6.003 8.382 1.00 0.00 H new ATOM 0 HA MET A 2 -16.790 -3.773 6.858 1.00 0.00 H new ATOM 0 HB2 MET A 2 -15.634 -6.396 7.876 1.00 0.00 H new ATOM 0 HB3 MET A 2 -14.706 -5.211 6.979 1.00 0.00 H new ATOM 0 HG2 MET A 2 -16.170 -4.174 9.355 1.00 0.00 H new ATOM 0 HG3 MET A 2 -14.865 -5.294 9.693 1.00 0.00 H new ATOM 0 HE1 MET A 2 -14.263 -1.402 7.246 1.00 0.00 H new ATOM 0 HE2 MET A 2 -14.858 -2.910 6.511 1.00 0.00 H new ATOM 0 HE3 MET A 2 -15.847 -2.059 7.721 1.00 0.00 H new ATOM 30 N ASP A 3 -16.260 -4.863 4.610 1.00 0.00 N ATOM 31 CA ASP A 3 -16.273 -5.358 3.238 1.00 0.00 C ATOM 32 C ASP A 3 -14.863 -5.393 2.658 1.00 0.00 C ATOM 33 O ASP A 3 -14.667 -5.173 1.463 1.00 0.00 O ATOM 34 CB ASP A 3 -17.174 -4.481 2.367 1.00 0.00 C ATOM 35 CG ASP A 3 -17.550 -5.156 1.062 1.00 0.00 C ATOM 36 OD1 ASP A 3 -18.558 -4.744 0.450 1.00 0.00 O ATOM 37 OD2 ASP A 3 -16.837 -6.095 0.652 1.00 0.00 O ATOM 0 H ASP A 3 -15.705 -4.018 4.748 1.00 0.00 H new ATOM 0 HA ASP A 3 -16.666 -6.374 3.248 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -18.080 -4.234 2.920 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -16.665 -3.541 2.153 1.00 0.00 H new ATOM 42 N CYS A 4 -13.884 -5.672 3.513 1.00 0.00 N ATOM 43 CA CYS A 4 -12.492 -5.737 3.085 1.00 0.00 C ATOM 44 C CYS A 4 -12.033 -4.399 2.516 1.00 0.00 C ATOM 45 O CYS A 4 -12.819 -3.458 2.397 1.00 0.00 O ATOM 46 CB CYS A 4 -12.307 -6.834 2.036 1.00 0.00 C ATOM 47 SG CYS A 4 -12.116 -8.509 2.731 1.00 0.00 S ATOM 0 H CYS A 4 -14.029 -5.857 4.506 1.00 0.00 H new ATOM 0 HA CYS A 4 -11.884 -5.971 3.959 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -13.165 -6.827 1.364 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -11.429 -6.601 1.434 1.00 0.00 H new ATOM 52 N THR A 5 -10.755 -4.325 2.164 1.00 0.00 N ATOM 53 CA THR A 5 -10.179 -3.109 1.604 1.00 0.00 C ATOM 54 C THR A 5 -9.235 -3.444 0.453 1.00 0.00 C ATOM 55 O THR A 5 -8.127 -3.933 0.670 1.00 0.00 O ATOM 56 CB THR A 5 -9.431 -2.332 2.689 1.00 0.00 C ATOM 57 OG1 THR A 5 -9.873 -2.719 3.978 1.00 0.00 O ATOM 58 CG2 THR A 5 -9.602 -0.832 2.578 1.00 0.00 C ATOM 0 H THR A 5 -10.095 -5.097 2.257 1.00 0.00 H new ATOM 0 HA THR A 5 -10.988 -2.489 1.219 1.00 0.00 H new ATOM 0 HB THR A 5 -8.378 -2.574 2.542 1.00 0.00 H new ATOM 0 HG1 THR A 5 -9.556 -3.625 4.174 1.00 0.00 H new ATOM 0 HG21 THR A 5 -9.046 -0.342 3.377 1.00 0.00 H new ATOM 0 HG22 THR A 5 -9.225 -0.493 1.613 1.00 0.00 H new ATOM 0 HG23 THR A 5 -10.659 -0.579 2.663 1.00 0.00 H new ATOM 66 N THR A 6 -9.685 -3.185 -0.771 1.00 0.00 N ATOM 67 CA THR A 6 -8.881 -3.467 -1.956 1.00 0.00 C ATOM 68 C THR A 6 -8.003 -2.275 -2.323 1.00 0.00 C ATOM 69 O THR A 6 -8.264 -1.146 -1.907 1.00 0.00 O ATOM 70 CB THR A 6 -9.785 -3.830 -3.135 1.00 0.00 C ATOM 71 OG1 THR A 6 -10.773 -2.835 -3.333 1.00 0.00 O ATOM 72 CG2 THR A 6 -10.496 -5.154 -2.958 1.00 0.00 C ATOM 0 H THR A 6 -10.601 -2.781 -0.968 1.00 0.00 H new ATOM 0 HA THR A 6 -8.232 -4.312 -1.727 1.00 0.00 H new ATOM 0 HB THR A 6 -9.121 -3.905 -3.996 1.00 0.00 H new ATOM 0 HG1 THR A 6 -11.340 -3.084 -4.092 1.00 0.00 H new ATOM 0 HG21 THR A 6 -11.120 -5.351 -3.829 1.00 0.00 H new ATOM 0 HG22 THR A 6 -9.760 -5.951 -2.851 1.00 0.00 H new ATOM 0 HG23 THR A 6 -11.121 -5.115 -2.065 1.00 0.00 H new ATOM 80 N GLY A 7 -6.962 -2.536 -3.108 1.00 0.00 N ATOM 81 CA GLY A 7 -6.059 -1.478 -3.524 1.00 0.00 C ATOM 82 C GLY A 7 -4.618 -1.947 -3.613 1.00 0.00 C ATOM 83 O GLY A 7 -4.334 -3.127 -3.409 1.00 0.00 O ATOM 0 H GLY A 7 -6.728 -3.463 -3.464 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.374 -1.096 -4.495 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.125 -0.649 -2.819 1.00 0.00 H new ATOM 87 N PRO A 8 -3.678 -1.037 -3.926 1.00 0.00 N ATOM 88 CA PRO A 8 -2.257 -1.379 -4.046 1.00 0.00 C ATOM 89 C PRO A 8 -1.597 -1.656 -2.695 1.00 0.00 C ATOM 90 O PRO A 8 -0.727 -2.520 -2.587 1.00 0.00 O ATOM 91 CB PRO A 8 -1.650 -0.134 -4.698 1.00 0.00 C ATOM 92 CG PRO A 8 -2.550 0.982 -4.297 1.00 0.00 C ATOM 93 CD PRO A 8 -3.930 0.392 -4.194 1.00 0.00 C ATOM 0 HA PRO A 8 -2.108 -2.295 -4.617 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -0.630 0.036 -4.352 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -1.606 -0.237 -5.782 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -2.238 1.411 -3.345 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -2.524 1.786 -5.032 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -4.505 0.855 -3.392 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -4.496 0.533 -5.115 1.00 0.00 H new ATOM 101 N CYS A 9 -2.015 -0.922 -1.667 1.00 0.00 N ATOM 102 CA CYS A 9 -1.459 -1.094 -0.326 1.00 0.00 C ATOM 103 C CYS A 9 -2.359 -1.984 0.528 1.00 0.00 C ATOM 104 O CYS A 9 -2.587 -1.707 1.704 1.00 0.00 O ATOM 105 CB CYS A 9 -1.276 0.267 0.353 1.00 0.00 C ATOM 106 SG CYS A 9 -0.457 0.196 1.981 1.00 0.00 S ATOM 0 H CYS A 9 -2.736 -0.203 -1.736 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.487 -1.578 -0.423 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.693 0.912 -0.305 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.254 0.734 0.472 1.00 0.00 H new ATOM 111 N CYS A 10 -2.870 -3.053 -0.073 1.00 0.00 N ATOM 112 CA CYS A 10 -3.745 -3.981 0.634 1.00 0.00 C ATOM 113 C CYS A 10 -3.529 -5.411 0.150 1.00 0.00 C ATOM 114 O CYS A 10 -3.240 -5.644 -1.023 1.00 0.00 O ATOM 115 CB CYS A 10 -5.209 -3.576 0.447 1.00 0.00 C ATOM 116 SG CYS A 10 -5.843 -2.470 1.750 1.00 0.00 S ATOM 0 H CYS A 10 -2.694 -3.298 -1.047 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.498 -3.939 1.695 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -5.319 -3.083 -0.519 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -5.824 -4.476 0.417 1.00 0.00 H new ATOM 121 N ARG A 11 -3.669 -6.364 1.066 1.00 0.00 N ATOM 122 CA ARG A 11 -3.489 -7.774 0.738 1.00 0.00 C ATOM 123 C ARG A 11 -4.803 -8.403 0.285 1.00 0.00 C ATOM 124 O ARG A 11 -5.194 -9.467 0.767 1.00 0.00 O ATOM 125 CB ARG A 11 -2.934 -8.531 1.947 1.00 0.00 C ATOM 126 CG ARG A 11 -2.560 -9.972 1.642 1.00 0.00 C ATOM 127 CD ARG A 11 -1.071 -10.115 1.368 1.00 0.00 C ATOM 128 NE ARG A 11 -0.533 -11.362 1.905 1.00 0.00 N ATOM 129 CZ ARG A 11 -0.848 -12.568 1.438 1.00 0.00 C ATOM 130 NH1 ARG A 11 -1.698 -12.694 0.426 1.00 0.00 N ATOM 131 NH2 ARG A 11 -0.313 -13.651 1.984 1.00 0.00 N ATOM 0 H ARG A 11 -3.907 -6.185 2.042 1.00 0.00 H new ATOM 0 HA ARG A 11 -2.777 -7.842 -0.084 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.054 -8.007 2.321 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.676 -8.518 2.745 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.839 -10.607 2.483 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -3.125 -10.321 0.778 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -0.895 -10.077 0.293 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -0.539 -9.271 1.808 1.00 0.00 H new ATOM 0 HE ARG A 11 0.123 -11.305 2.684 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -2.113 -11.864 0.002 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -1.936 -13.621 0.072 1.00 0.00 H new ATOM 0 HH21 ARG A 11 0.340 -13.560 2.762 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -0.555 -14.575 1.626 1.00 0.00 H new ATOM 145 N GLN A 12 -5.479 -7.740 -0.649 1.00 0.00 N ATOM 146 CA GLN A 12 -6.748 -8.233 -1.179 1.00 0.00 C ATOM 147 C GLN A 12 -7.885 -8.070 -0.169 1.00 0.00 C ATOM 148 O GLN A 12 -9.000 -8.535 -0.408 1.00 0.00 O ATOM 149 CB GLN A 12 -6.623 -9.703 -1.582 1.00 0.00 C ATOM 150 CG GLN A 12 -7.394 -10.056 -2.844 1.00 0.00 C ATOM 151 CD GLN A 12 -8.885 -10.185 -2.599 1.00 0.00 C ATOM 152 OE1 GLN A 12 -9.352 -11.182 -2.048 1.00 0.00 O ATOM 153 NE2 GLN A 12 -9.641 -9.173 -3.009 1.00 0.00 N ATOM 0 H GLN A 12 -5.169 -6.858 -1.056 1.00 0.00 H new ATOM 0 HA GLN A 12 -6.988 -7.635 -2.058 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -5.570 -9.942 -1.731 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -6.979 -10.327 -0.762 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -7.218 -9.290 -3.599 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -7.013 -10.994 -3.248 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -9.211 -8.366 -3.461 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -10.651 -9.203 -2.872 1.00 0.00 H new ATOM 162 N CYS A 13 -7.609 -7.410 0.954 1.00 0.00 N ATOM 163 CA CYS A 13 -8.632 -7.202 1.973 1.00 0.00 C ATOM 164 C CYS A 13 -8.136 -6.291 3.094 1.00 0.00 C ATOM 165 O CYS A 13 -8.865 -5.413 3.555 1.00 0.00 O ATOM 166 CB CYS A 13 -9.083 -8.542 2.556 1.00 0.00 C ATOM 167 SG CYS A 13 -10.399 -8.400 3.809 1.00 0.00 S ATOM 0 H CYS A 13 -6.696 -7.015 1.179 1.00 0.00 H new ATOM 0 HA CYS A 13 -9.478 -6.713 1.491 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -9.435 -9.179 1.745 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -8.223 -9.040 3.003 1.00 0.00 H new ATOM 172 N LYS A 14 -6.901 -6.506 3.539 1.00 0.00 N ATOM 173 CA LYS A 14 -6.333 -5.700 4.615 1.00 0.00 C ATOM 174 C LYS A 14 -5.029 -5.043 4.181 1.00 0.00 C ATOM 175 O LYS A 14 -4.205 -5.659 3.506 1.00 0.00 O ATOM 176 CB LYS A 14 -6.093 -6.564 5.854 1.00 0.00 C ATOM 177 CG LYS A 14 -7.294 -6.644 6.782 1.00 0.00 C ATOM 178 CD LYS A 14 -7.307 -7.946 7.566 1.00 0.00 C ATOM 179 CE LYS A 14 -8.725 -8.394 7.879 1.00 0.00 C ATOM 180 NZ LYS A 14 -8.751 -9.700 8.593 1.00 0.00 N ATOM 0 H LYS A 14 -6.278 -7.227 3.174 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.048 -4.914 4.858 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.821 -7.571 5.537 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -5.243 -6.164 6.407 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -7.277 -5.802 7.474 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -8.211 -6.560 6.199 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -6.797 -8.721 6.994 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -6.751 -7.818 8.495 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -9.218 -7.637 8.489 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -9.293 -8.476 6.952 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -9.736 -9.970 8.788 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -8.303 -10.428 8.001 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -8.231 -9.616 9.490 1.00 0.00 H new ATOM 194 N LEU A 15 -4.846 -3.786 4.578 1.00 0.00 N ATOM 195 CA LEU A 15 -3.636 -3.044 4.233 1.00 0.00 C ATOM 196 C LEU A 15 -2.387 -3.859 4.548 1.00 0.00 C ATOM 197 O LEU A 15 -2.212 -4.343 5.665 1.00 0.00 O ATOM 198 CB LEU A 15 -3.576 -1.688 4.957 1.00 0.00 C ATOM 199 CG LEU A 15 -4.250 -1.611 6.334 1.00 0.00 C ATOM 200 CD1 LEU A 15 -5.752 -1.404 6.190 1.00 0.00 C ATOM 201 CD2 LEU A 15 -3.947 -2.851 7.166 1.00 0.00 C ATOM 0 H LEU A 15 -5.518 -3.261 5.137 1.00 0.00 H new ATOM 0 HA LEU A 15 -3.671 -2.855 3.160 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.528 -1.411 5.075 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -4.033 -0.937 4.312 1.00 0.00 H new ATOM 0 HG LEU A 15 -3.838 -0.750 6.861 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -6.209 -1.352 7.178 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -5.941 -0.474 5.654 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -6.183 -2.237 5.634 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -4.438 -2.767 8.136 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -4.316 -3.736 6.648 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -2.870 -2.938 7.311 1.00 0.00 H new ATOM 213 N LYS A 16 -1.523 -4.012 3.550 1.00 0.00 N ATOM 214 CA LYS A 16 -0.292 -4.773 3.718 1.00 0.00 C ATOM 215 C LYS A 16 0.549 -4.197 4.856 1.00 0.00 C ATOM 216 O LYS A 16 0.292 -3.089 5.327 1.00 0.00 O ATOM 217 CB LYS A 16 0.513 -4.772 2.417 1.00 0.00 C ATOM 218 CG LYS A 16 -0.261 -5.303 1.222 1.00 0.00 C ATOM 219 CD LYS A 16 0.485 -5.057 -0.079 1.00 0.00 C ATOM 220 CE LYS A 16 1.276 -6.281 -0.509 1.00 0.00 C ATOM 221 NZ LYS A 16 1.908 -6.095 -1.844 1.00 0.00 N ATOM 0 H LYS A 16 -1.653 -3.619 2.618 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.556 -5.800 3.970 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.841 -3.755 2.204 1.00 0.00 H new ATOM 0 HB3 LYS A 16 1.411 -5.375 2.555 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.436 -6.372 1.346 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.239 -4.823 1.178 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -0.225 -4.788 -0.861 1.00 0.00 H new ATOM 0 HD3 LYS A 16 1.161 -4.210 0.043 1.00 0.00 H new ATOM 0 HE2 LYS A 16 2.048 -6.493 0.231 1.00 0.00 H new ATOM 0 HE3 LYS A 16 0.616 -7.148 -0.538 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 2.438 -6.953 -2.100 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 1.170 -5.918 -2.556 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 2.558 -5.284 -1.810 1.00 0.00 H new ATOM 235 N PRO A 17 1.567 -4.943 5.318 1.00 0.00 N ATOM 236 CA PRO A 17 2.441 -4.497 6.408 1.00 0.00 C ATOM 237 C PRO A 17 3.177 -3.206 6.069 1.00 0.00 C ATOM 238 O PRO A 17 3.982 -3.166 5.138 1.00 0.00 O ATOM 239 CB PRO A 17 3.440 -5.648 6.574 1.00 0.00 C ATOM 240 CG PRO A 17 2.794 -6.825 5.929 1.00 0.00 C ATOM 241 CD PRO A 17 1.945 -6.276 4.819 1.00 0.00 C ATOM 0 HA PRO A 17 1.873 -4.278 7.312 1.00 0.00 H new ATOM 0 HB2 PRO A 17 4.393 -5.413 6.100 1.00 0.00 H new ATOM 0 HB3 PRO A 17 3.647 -5.841 7.627 1.00 0.00 H new ATOM 0 HG2 PRO A 17 3.542 -7.517 5.542 1.00 0.00 H new ATOM 0 HG3 PRO A 17 2.188 -7.379 6.646 1.00 0.00 H new ATOM 0 HD2 PRO A 17 2.497 -6.214 3.881 1.00 0.00 H new ATOM 0 HD3 PRO A 17 1.071 -6.900 4.633 1.00 0.00 H new ATOM 249 N ALA A 18 2.899 -2.153 6.831 1.00 0.00 N ATOM 250 CA ALA A 18 3.540 -0.862 6.612 1.00 0.00 C ATOM 251 C ALA A 18 5.059 -0.998 6.602 1.00 0.00 C ATOM 252 O ALA A 18 5.657 -1.452 7.578 1.00 0.00 O ATOM 253 CB ALA A 18 3.106 0.133 7.678 1.00 0.00 C ATOM 0 H ALA A 18 2.235 -2.169 7.605 1.00 0.00 H new ATOM 0 HA ALA A 18 3.227 -0.491 5.636 1.00 0.00 H new ATOM 0 HB1 ALA A 18 3.593 1.092 7.501 1.00 0.00 H new ATOM 0 HB2 ALA A 18 2.024 0.262 7.636 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.389 -0.241 8.662 1.00 0.00 H new ATOM 259 N GLY A 19 5.676 -0.606 5.494 1.00 0.00 N ATOM 260 CA GLY A 19 7.119 -0.696 5.377 1.00 0.00 C ATOM 261 C GLY A 19 7.564 -1.357 4.084 1.00 0.00 C ATOM 262 O GLY A 19 8.759 -1.428 3.799 1.00 0.00 O ATOM 0 H GLY A 19 5.202 -0.227 4.674 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.547 0.305 5.434 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.513 -1.260 6.222 1.00 0.00 H new ATOM 266 N THR A 20 6.604 -1.839 3.297 1.00 0.00 N ATOM 267 CA THR A 20 6.911 -2.489 2.031 1.00 0.00 C ATOM 268 C THR A 20 6.325 -1.697 0.869 1.00 0.00 C ATOM 269 O THR A 20 5.313 -1.014 1.020 1.00 0.00 O ATOM 270 CB THR A 20 6.372 -3.924 2.022 1.00 0.00 C ATOM 271 OG1 THR A 20 7.034 -4.701 1.040 1.00 0.00 O ATOM 272 CG2 THR A 20 4.884 -4.014 1.751 1.00 0.00 C ATOM 0 H THR A 20 5.609 -1.790 3.516 1.00 0.00 H new ATOM 0 HA THR A 20 7.994 -2.524 1.916 1.00 0.00 H new ATOM 0 HB THR A 20 6.561 -4.304 3.026 1.00 0.00 H new ATOM 0 HG1 THR A 20 6.678 -5.614 1.050 1.00 0.00 H new ATOM 0 HG21 THR A 20 4.575 -5.059 1.760 1.00 0.00 H new ATOM 0 HG22 THR A 20 4.340 -3.468 2.522 1.00 0.00 H new ATOM 0 HG23 THR A 20 4.665 -3.579 0.776 1.00 0.00 H new ATOM 280 N THR A 21 6.965 -1.790 -0.288 1.00 0.00 N ATOM 281 CA THR A 21 6.502 -1.076 -1.469 1.00 0.00 C ATOM 282 C THR A 21 5.197 -1.663 -1.988 1.00 0.00 C ATOM 283 O THR A 21 5.091 -2.868 -2.219 1.00 0.00 O ATOM 284 CB THR A 21 7.566 -1.105 -2.563 1.00 0.00 C ATOM 285 OG1 THR A 21 8.655 -1.931 -2.191 1.00 0.00 O ATOM 286 CG2 THR A 21 8.113 0.268 -2.872 1.00 0.00 C ATOM 0 H THR A 21 7.804 -2.351 -0.434 1.00 0.00 H new ATOM 0 HA THR A 21 6.319 -0.040 -1.184 1.00 0.00 H new ATOM 0 HB THR A 21 7.069 -1.500 -3.449 1.00 0.00 H new ATOM 0 HG1 THR A 21 9.323 -1.935 -2.908 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.866 0.192 -3.656 1.00 0.00 H new ATOM 0 HG22 THR A 21 7.303 0.915 -3.208 1.00 0.00 H new ATOM 0 HG23 THR A 21 8.565 0.690 -1.975 1.00 0.00 H new ATOM 294 N CYS A 22 4.206 -0.799 -2.170 1.00 0.00 N ATOM 295 CA CYS A 22 2.904 -1.224 -2.662 1.00 0.00 C ATOM 296 C CYS A 22 2.659 -0.701 -4.070 1.00 0.00 C ATOM 297 O CYS A 22 1.516 -0.474 -4.466 1.00 0.00 O ATOM 298 CB CYS A 22 1.798 -0.732 -1.727 1.00 0.00 C ATOM 299 SG CYS A 22 1.816 1.067 -1.433 1.00 0.00 S ATOM 0 H CYS A 22 4.281 0.201 -1.984 1.00 0.00 H new ATOM 0 HA CYS A 22 2.892 -2.314 -2.690 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.832 -1.011 -2.147 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.890 -1.246 -0.770 1.00 0.00 H new ATOM 304 N TRP A 23 3.734 -0.508 -4.826 1.00 0.00 N ATOM 305 CA TRP A 23 3.615 -0.008 -6.187 1.00 0.00 C ATOM 306 C TRP A 23 4.824 -0.382 -7.029 1.00 0.00 C ATOM 307 O TRP A 23 4.751 -1.260 -7.889 1.00 0.00 O ATOM 308 CB TRP A 23 3.432 1.516 -6.182 1.00 0.00 C ATOM 309 CG TRP A 23 2.150 1.950 -6.817 1.00 0.00 C ATOM 310 CD1 TRP A 23 1.028 1.197 -6.953 1.00 0.00 C ATOM 311 CD2 TRP A 23 1.853 3.225 -7.402 1.00 0.00 C ATOM 312 NE1 TRP A 23 0.048 1.913 -7.591 1.00 0.00 N ATOM 313 CE2 TRP A 23 0.529 3.163 -7.875 1.00 0.00 C ATOM 314 CE3 TRP A 23 2.573 4.411 -7.573 1.00 0.00 C ATOM 315 CZ2 TRP A 23 -0.088 4.237 -8.506 1.00 0.00 C ATOM 316 CZ3 TRP A 23 1.958 5.479 -8.200 1.00 0.00 C ATOM 317 CH2 TRP A 23 0.639 5.385 -8.660 1.00 0.00 C ATOM 0 H TRP A 23 4.690 -0.689 -4.521 1.00 0.00 H new ATOM 0 HA TRP A 23 2.737 -0.475 -6.633 1.00 0.00 H new ATOM 0 HB2 TRP A 23 3.463 1.877 -5.154 1.00 0.00 H new ATOM 0 HB3 TRP A 23 4.267 1.979 -6.708 1.00 0.00 H new ATOM 0 HD1 TRP A 23 0.923 0.179 -6.608 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -0.886 1.571 -7.817 1.00 0.00 H new ATOM 0 HE3 TRP A 23 3.591 4.492 -7.222 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -1.105 4.167 -8.862 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 2.504 6.401 -8.337 1.00 0.00 H new ATOM 0 HH2 TRP A 23 0.186 6.236 -9.146 1.00 0.00 H new ATOM 328 N LYS A 24 5.929 0.302 -6.784 1.00 0.00 N ATOM 329 CA LYS A 24 7.163 0.061 -7.528 1.00 0.00 C ATOM 330 C LYS A 24 6.882 0.018 -9.029 1.00 0.00 C ATOM 331 O LYS A 24 7.522 -0.726 -9.773 1.00 0.00 O ATOM 332 CB LYS A 24 7.806 -1.249 -7.073 1.00 0.00 C ATOM 333 CG LYS A 24 9.155 -1.521 -7.719 1.00 0.00 C ATOM 334 CD LYS A 24 10.023 -2.409 -6.842 1.00 0.00 C ATOM 335 CE LYS A 24 11.418 -2.573 -7.423 1.00 0.00 C ATOM 336 NZ LYS A 24 11.392 -3.250 -8.749 1.00 0.00 N ATOM 0 H LYS A 24 6.001 1.031 -6.075 1.00 0.00 H new ATOM 0 HA LYS A 24 7.854 0.880 -7.328 1.00 0.00 H new ATOM 0 HB2 LYS A 24 7.929 -1.227 -5.990 1.00 0.00 H new ATOM 0 HB3 LYS A 24 7.131 -2.074 -7.300 1.00 0.00 H new ATOM 0 HG2 LYS A 24 9.006 -1.998 -8.688 1.00 0.00 H new ATOM 0 HG3 LYS A 24 9.668 -0.577 -7.904 1.00 0.00 H new ATOM 0 HD2 LYS A 24 10.092 -1.979 -5.843 1.00 0.00 H new ATOM 0 HD3 LYS A 24 9.554 -3.387 -6.736 1.00 0.00 H new ATOM 0 HE2 LYS A 24 11.886 -1.594 -7.525 1.00 0.00 H new ATOM 0 HE3 LYS A 24 12.033 -3.150 -6.733 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 12.365 -3.449 -9.056 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 10.864 -4.142 -8.673 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 10.929 -2.632 -9.445 1.00 0.00 H new ATOM 350 N THR A 25 5.909 0.817 -9.458 1.00 0.00 N ATOM 351 CA THR A 25 5.516 0.877 -10.862 1.00 0.00 C ATOM 352 C THR A 25 6.608 1.510 -11.723 1.00 0.00 C ATOM 353 O THR A 25 6.423 2.592 -12.282 1.00 0.00 O ATOM 354 CB THR A 25 4.211 1.666 -11.004 1.00 0.00 C ATOM 355 OG1 THR A 25 3.464 1.617 -9.801 1.00 0.00 O ATOM 356 CG2 THR A 25 3.319 1.159 -12.116 1.00 0.00 C ATOM 0 H THR A 25 5.375 1.436 -8.848 1.00 0.00 H new ATOM 0 HA THR A 25 5.364 -0.144 -11.213 1.00 0.00 H new ATOM 0 HB THR A 25 4.516 2.685 -11.242 1.00 0.00 H new ATOM 0 HG1 THR A 25 3.243 2.528 -9.516 1.00 0.00 H new ATOM 0 HG21 THR A 25 2.413 1.763 -12.160 1.00 0.00 H new ATOM 0 HG22 THR A 25 3.848 1.228 -13.067 1.00 0.00 H new ATOM 0 HG23 THR A 25 3.053 0.120 -11.924 1.00 0.00 H new ATOM 364 N SER A 26 7.747 0.827 -11.827 1.00 0.00 N ATOM 365 CA SER A 26 8.877 1.309 -12.619 1.00 0.00 C ATOM 366 C SER A 26 9.632 2.403 -11.879 1.00 0.00 C ATOM 367 O SER A 26 10.837 2.300 -11.653 1.00 0.00 O ATOM 368 CB SER A 26 8.405 1.826 -13.981 1.00 0.00 C ATOM 369 OG SER A 26 7.263 1.116 -14.429 1.00 0.00 O ATOM 0 H SER A 26 7.912 -0.069 -11.368 1.00 0.00 H new ATOM 0 HA SER A 26 9.553 0.469 -12.779 1.00 0.00 H new ATOM 0 HB2 SER A 26 8.171 2.888 -13.909 1.00 0.00 H new ATOM 0 HB3 SER A 26 9.209 1.725 -14.710 1.00 0.00 H new ATOM 0 HG SER A 26 6.981 1.466 -15.300 1.00 0.00 H new ATOM 375 N VAL A 27 8.913 3.450 -11.509 1.00 0.00 N ATOM 376 CA VAL A 27 9.505 4.571 -10.796 1.00 0.00 C ATOM 377 C VAL A 27 8.645 4.979 -9.608 1.00 0.00 C ATOM 378 O VAL A 27 9.151 5.221 -8.512 1.00 0.00 O ATOM 379 CB VAL A 27 9.701 5.778 -11.732 1.00 0.00 C ATOM 380 CG1 VAL A 27 8.364 6.406 -12.102 1.00 0.00 C ATOM 381 CG2 VAL A 27 10.625 6.804 -11.096 1.00 0.00 C ATOM 0 H VAL A 27 7.914 3.547 -11.691 1.00 0.00 H new ATOM 0 HA VAL A 27 10.479 4.247 -10.430 1.00 0.00 H new ATOM 0 HB VAL A 27 10.167 5.422 -12.651 1.00 0.00 H new ATOM 0 HG11 VAL A 27 8.532 7.256 -12.763 1.00 0.00 H new ATOM 0 HG12 VAL A 27 7.743 5.668 -12.610 1.00 0.00 H new ATOM 0 HG13 VAL A 27 7.858 6.744 -11.198 1.00 0.00 H new ATOM 0 HG21 VAL A 27 10.751 7.649 -11.773 1.00 0.00 H new ATOM 0 HG22 VAL A 27 10.192 7.152 -10.158 1.00 0.00 H new ATOM 0 HG23 VAL A 27 11.596 6.348 -10.901 1.00 0.00 H new ATOM 391 N SER A 28 7.340 5.048 -9.835 1.00 0.00 N ATOM 392 CA SER A 28 6.401 5.420 -8.788 1.00 0.00 C ATOM 393 C SER A 28 6.301 4.317 -7.744 1.00 0.00 C ATOM 394 O SER A 28 5.415 3.466 -7.810 1.00 0.00 O ATOM 395 CB SER A 28 5.022 5.701 -9.387 1.00 0.00 C ATOM 396 OG SER A 28 5.132 6.220 -10.701 1.00 0.00 O ATOM 0 H SER A 28 6.908 4.850 -10.738 1.00 0.00 H new ATOM 0 HA SER A 28 6.767 6.326 -8.304 1.00 0.00 H new ATOM 0 HB2 SER A 28 4.435 4.782 -9.404 1.00 0.00 H new ATOM 0 HB3 SER A 28 4.486 6.410 -8.756 1.00 0.00 H new ATOM 0 HG SER A 28 4.237 6.389 -11.062 1.00 0.00 H new ATOM 402 N SER A 29 7.214 4.335 -6.780 1.00 0.00 N ATOM 403 CA SER A 29 7.225 3.335 -5.720 1.00 0.00 C ATOM 404 C SER A 29 6.936 3.984 -4.373 1.00 0.00 C ATOM 405 O SER A 29 7.577 4.963 -3.994 1.00 0.00 O ATOM 406 CB SER A 29 8.572 2.612 -5.679 1.00 0.00 C ATOM 407 OG SER A 29 9.539 3.372 -4.975 1.00 0.00 O ATOM 0 H SER A 29 7.956 5.031 -6.711 1.00 0.00 H new ATOM 0 HA SER A 29 6.444 2.604 -5.930 1.00 0.00 H new ATOM 0 HB2 SER A 29 8.452 1.640 -5.202 1.00 0.00 H new ATOM 0 HB3 SER A 29 8.920 2.427 -6.695 1.00 0.00 H new ATOM 0 HG SER A 29 10.390 2.887 -4.962 1.00 0.00 H new ATOM 413 N HIS A 30 5.954 3.442 -3.663 1.00 0.00 N ATOM 414 CA HIS A 30 5.567 3.982 -2.367 1.00 0.00 C ATOM 415 C HIS A 30 5.341 2.868 -1.352 1.00 0.00 C ATOM 416 O HIS A 30 4.609 1.913 -1.614 1.00 0.00 O ATOM 417 CB HIS A 30 4.297 4.826 -2.512 1.00 0.00 C ATOM 418 CG HIS A 30 4.269 5.651 -3.763 1.00 0.00 C ATOM 419 ND1 HIS A 30 4.121 7.022 -3.763 1.00 0.00 N ATOM 420 CD2 HIS A 30 4.380 5.288 -5.063 1.00 0.00 C ATOM 421 CE1 HIS A 30 4.141 7.465 -5.009 1.00 0.00 C ATOM 422 NE2 HIS A 30 4.297 6.433 -5.815 1.00 0.00 N ATOM 0 H HIS A 30 5.413 2.631 -3.962 1.00 0.00 H new ATOM 0 HA HIS A 30 6.380 4.611 -2.003 1.00 0.00 H new ATOM 0 HB2 HIS A 30 3.429 4.167 -2.501 1.00 0.00 H new ATOM 0 HB3 HIS A 30 4.208 5.486 -1.649 1.00 0.00 H new ATOM 0 HD2 HIS A 30 4.510 4.284 -5.438 1.00 0.00 H new ATOM 0 HE1 HIS A 30 4.046 8.497 -5.314 1.00 0.00 H new ATOM 0 HE2 HIS A 30 4.348 6.478 -6.833 1.00 0.00 H new ATOM 431 N TYR A 31 5.973 2.997 -0.190 1.00 0.00 N ATOM 432 CA TYR A 31 5.840 2.004 0.867 1.00 0.00 C ATOM 433 C TYR A 31 4.442 2.044 1.472 1.00 0.00 C ATOM 434 O TYR A 31 3.734 3.044 1.358 1.00 0.00 O ATOM 435 CB TYR A 31 6.889 2.242 1.955 1.00 0.00 C ATOM 436 CG TYR A 31 8.240 1.639 1.637 1.00 0.00 C ATOM 437 CD1 TYR A 31 9.005 1.041 2.630 1.00 0.00 C ATOM 438 CD2 TYR A 31 8.749 1.669 0.344 1.00 0.00 C ATOM 439 CE1 TYR A 31 10.240 0.489 2.344 1.00 0.00 C ATOM 440 CE2 TYR A 31 9.982 1.119 0.051 1.00 0.00 C ATOM 441 CZ TYR A 31 10.723 0.530 1.053 1.00 0.00 C ATOM 442 OH TYR A 31 11.952 -0.019 0.764 1.00 0.00 O ATOM 0 H TYR A 31 6.583 3.781 0.043 1.00 0.00 H new ATOM 0 HA TYR A 31 6.000 1.018 0.431 1.00 0.00 H new ATOM 0 HB2 TYR A 31 7.006 3.315 2.106 1.00 0.00 H new ATOM 0 HB3 TYR A 31 6.527 1.825 2.895 1.00 0.00 H new ATOM 0 HD1 TYR A 31 8.629 1.007 3.642 1.00 0.00 H new ATOM 0 HD2 TYR A 31 8.172 2.129 -0.444 1.00 0.00 H new ATOM 0 HE1 TYR A 31 10.823 0.028 3.127 1.00 0.00 H new ATOM 0 HE2 TYR A 31 10.364 1.150 -0.959 1.00 0.00 H new ATOM 0 HH TYR A 31 12.144 0.092 -0.191 1.00 0.00 H new ATOM 452 N CYS A 32 4.049 0.951 2.117 1.00 0.00 N ATOM 453 CA CYS A 32 2.738 0.864 2.739 1.00 0.00 C ATOM 454 C CYS A 32 2.740 1.554 4.096 1.00 0.00 C ATOM 455 O CYS A 32 3.715 1.476 4.844 1.00 0.00 O ATOM 456 CB CYS A 32 2.323 -0.601 2.897 1.00 0.00 C ATOM 457 SG CYS A 32 1.045 -1.143 1.718 1.00 0.00 S ATOM 0 H CYS A 32 4.622 0.114 2.221 1.00 0.00 H new ATOM 0 HA CYS A 32 2.019 1.369 2.094 1.00 0.00 H new ATOM 0 HB2 CYS A 32 3.204 -1.232 2.777 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.956 -0.756 3.911 1.00 0.00 H new ATOM 462 N THR A 33 1.639 2.220 4.411 1.00 0.00 N ATOM 463 CA THR A 33 1.505 2.912 5.684 1.00 0.00 C ATOM 464 C THR A 33 0.615 2.114 6.630 1.00 0.00 C ATOM 465 O THR A 33 0.140 2.635 7.639 1.00 0.00 O ATOM 466 CB THR A 33 0.924 4.311 5.472 1.00 0.00 C ATOM 467 OG1 THR A 33 -0.261 4.250 4.698 1.00 0.00 O ATOM 468 CG2 THR A 33 1.879 5.257 4.777 1.00 0.00 C ATOM 0 H THR A 33 0.825 2.296 3.802 1.00 0.00 H new ATOM 0 HA THR A 33 2.495 3.008 6.130 1.00 0.00 H new ATOM 0 HB THR A 33 0.723 4.695 6.472 1.00 0.00 H new ATOM 0 HG1 THR A 33 -0.618 5.154 4.575 1.00 0.00 H new ATOM 0 HG21 THR A 33 1.404 6.231 4.658 1.00 0.00 H new ATOM 0 HG22 THR A 33 2.784 5.365 5.375 1.00 0.00 H new ATOM 0 HG23 THR A 33 2.138 4.857 3.796 1.00 0.00 H new ATOM 476 N GLY A 34 0.393 0.841 6.292 1.00 0.00 N ATOM 477 CA GLY A 34 -0.443 -0.020 7.117 1.00 0.00 C ATOM 478 C GLY A 34 -1.704 0.671 7.605 1.00 0.00 C ATOM 479 O GLY A 34 -2.149 0.440 8.730 1.00 0.00 O ATOM 0 H GLY A 34 0.778 0.392 5.461 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -0.719 -0.906 6.545 1.00 0.00 H new ATOM 0 HA3 GLY A 34 0.134 -0.362 7.977 1.00 0.00 H new ATOM 483 N ARG A 35 -2.279 1.525 6.762 1.00 0.00 N ATOM 484 CA ARG A 35 -3.491 2.253 7.124 1.00 0.00 C ATOM 485 C ARG A 35 -4.577 2.079 6.068 1.00 0.00 C ATOM 486 O ARG A 35 -5.721 1.754 6.388 1.00 0.00 O ATOM 487 CB ARG A 35 -3.179 3.739 7.314 1.00 0.00 C ATOM 488 CG ARG A 35 -3.041 4.149 8.771 1.00 0.00 C ATOM 489 CD ARG A 35 -1.727 3.667 9.364 1.00 0.00 C ATOM 490 NE ARG A 35 -1.652 3.914 10.802 1.00 0.00 N ATOM 491 CZ ARG A 35 -1.491 5.122 11.339 1.00 0.00 C ATOM 492 NH1 ARG A 35 -1.390 6.193 10.562 1.00 0.00 N ATOM 493 NH2 ARG A 35 -1.433 5.259 12.657 1.00 0.00 N ATOM 0 H ARG A 35 -1.926 1.729 5.827 1.00 0.00 H new ATOM 0 HA ARG A 35 -3.861 1.841 8.063 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -2.254 3.978 6.789 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -3.970 4.330 6.852 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -3.101 5.234 8.852 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -3.872 3.740 9.345 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -1.613 2.600 9.173 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -0.898 4.170 8.866 1.00 0.00 H new ATOM 0 HE ARG A 35 -1.727 3.115 11.431 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -1.436 6.093 9.548 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -1.267 7.116 10.979 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -1.512 4.439 13.259 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -1.310 6.184 13.069 1.00 0.00 H new ATOM 507 N SER A 36 -4.214 2.303 4.813 1.00 0.00 N ATOM 508 CA SER A 36 -5.162 2.176 3.710 1.00 0.00 C ATOM 509 C SER A 36 -4.501 1.543 2.491 1.00 0.00 C ATOM 510 O SER A 36 -3.276 1.435 2.422 1.00 0.00 O ATOM 511 CB SER A 36 -5.732 3.547 3.340 1.00 0.00 C ATOM 512 OG SER A 36 -7.096 3.449 2.970 1.00 0.00 O ATOM 0 H SER A 36 -3.272 2.573 4.531 1.00 0.00 H new ATOM 0 HA SER A 36 -5.974 1.527 4.037 1.00 0.00 H new ATOM 0 HB2 SER A 36 -5.629 4.227 4.185 1.00 0.00 H new ATOM 0 HB3 SER A 36 -5.158 3.973 2.517 1.00 0.00 H new ATOM 0 HG SER A 36 -7.437 4.338 2.740 1.00 0.00 H new ATOM 518 N CYS A 37 -5.319 1.123 1.531 1.00 0.00 N ATOM 519 CA CYS A 37 -4.811 0.498 0.316 1.00 0.00 C ATOM 520 C CYS A 37 -4.249 1.541 -0.646 1.00 0.00 C ATOM 521 O CYS A 37 -3.382 1.238 -1.464 1.00 0.00 O ATOM 522 CB CYS A 37 -5.912 -0.306 -0.381 1.00 0.00 C ATOM 523 SG CYS A 37 -7.045 -1.174 0.752 1.00 0.00 S ATOM 0 H CYS A 37 -6.335 1.204 1.571 1.00 0.00 H new ATOM 0 HA CYS A 37 -4.006 -0.178 0.606 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -6.493 0.368 -1.011 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -5.447 -1.038 -1.041 1.00 0.00 H new ATOM 528 N GLU A 38 -4.746 2.769 -0.547 1.00 0.00 N ATOM 529 CA GLU A 38 -4.286 3.847 -1.416 1.00 0.00 C ATOM 530 C GLU A 38 -2.890 4.315 -1.018 1.00 0.00 C ATOM 531 O GLU A 38 -2.727 5.059 -0.050 1.00 0.00 O ATOM 532 CB GLU A 38 -5.265 5.022 -1.364 1.00 0.00 C ATOM 533 CG GLU A 38 -6.355 4.953 -2.421 1.00 0.00 C ATOM 534 CD GLU A 38 -7.634 5.640 -1.985 1.00 0.00 C ATOM 535 OE1 GLU A 38 -7.606 6.873 -1.784 1.00 0.00 O ATOM 536 OE2 GLU A 38 -8.663 4.947 -1.846 1.00 0.00 O ATOM 0 H GLU A 38 -5.465 3.043 0.123 1.00 0.00 H new ATOM 0 HA GLU A 38 -4.241 3.463 -2.435 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -5.728 5.055 -0.378 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -4.710 5.952 -1.486 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -5.994 5.414 -3.340 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -6.568 3.909 -2.651 1.00 0.00 H new ATOM 543 N CYS A 39 -1.884 3.880 -1.772 1.00 0.00 N ATOM 544 CA CYS A 39 -0.503 4.262 -1.497 1.00 0.00 C ATOM 545 C CYS A 39 -0.334 5.776 -1.592 1.00 0.00 C ATOM 546 O CYS A 39 -1.006 6.433 -2.387 1.00 0.00 O ATOM 547 CB CYS A 39 0.452 3.574 -2.477 1.00 0.00 C ATOM 548 SG CYS A 39 0.273 1.762 -2.556 1.00 0.00 S ATOM 0 H CYS A 39 -1.999 3.264 -2.577 1.00 0.00 H new ATOM 0 HA CYS A 39 -0.261 3.942 -0.483 1.00 0.00 H new ATOM 0 HB2 CYS A 39 0.291 3.987 -3.473 1.00 0.00 H new ATOM 0 HB3 CYS A 39 1.477 3.814 -2.195 1.00 0.00 H new ATOM 553 N PRO A 40 0.572 6.352 -0.784 1.00 0.00 N ATOM 554 CA PRO A 40 0.825 7.797 -0.791 1.00 0.00 C ATOM 555 C PRO A 40 1.339 8.279 -2.143 1.00 0.00 C ATOM 556 O PRO A 40 1.678 7.475 -3.011 1.00 0.00 O ATOM 557 CB PRO A 40 1.895 7.987 0.292 1.00 0.00 C ATOM 558 CG PRO A 40 2.509 6.641 0.476 1.00 0.00 C ATOM 559 CD PRO A 40 1.421 5.647 0.189 1.00 0.00 C ATOM 0 HA PRO A 40 -0.083 8.371 -0.606 1.00 0.00 H new ATOM 0 HB2 PRO A 40 2.640 8.721 -0.015 1.00 0.00 H new ATOM 0 HB3 PRO A 40 1.455 8.349 1.221 1.00 0.00 H new ATOM 0 HG2 PRO A 40 3.353 6.502 -0.200 1.00 0.00 H new ATOM 0 HG3 PRO A 40 2.889 6.521 1.490 1.00 0.00 H new ATOM 0 HD2 PRO A 40 1.820 4.720 -0.222 1.00 0.00 H new ATOM 0 HD3 PRO A 40 0.868 5.384 1.090 1.00 0.00 H new ATOM 567 N SER A 41 1.393 9.596 -2.319 1.00 0.00 N ATOM 568 CA SER A 41 1.864 10.177 -3.571 1.00 0.00 C ATOM 569 C SER A 41 3.356 10.500 -3.507 1.00 0.00 C ATOM 570 O SER A 41 3.861 11.295 -4.300 1.00 0.00 O ATOM 571 CB SER A 41 1.071 11.442 -3.903 1.00 0.00 C ATOM 572 OG SER A 41 -0.154 11.478 -3.192 1.00 0.00 O ATOM 0 H SER A 41 1.117 10.279 -1.613 1.00 0.00 H new ATOM 0 HA SER A 41 1.708 9.439 -4.358 1.00 0.00 H new ATOM 0 HB2 SER A 41 1.664 12.322 -3.656 1.00 0.00 H new ATOM 0 HB3 SER A 41 0.874 11.481 -4.974 1.00 0.00 H new ATOM 0 HG SER A 41 -0.641 12.297 -3.421 1.00 0.00 H new ATOM 578 N TYR A 42 4.058 9.876 -2.566 1.00 0.00 N ATOM 579 CA TYR A 42 5.490 10.098 -2.410 1.00 0.00 C ATOM 580 C TYR A 42 6.196 8.803 -2.006 1.00 0.00 C ATOM 581 O TYR A 42 5.670 8.025 -1.210 1.00 0.00 O ATOM 582 CB TYR A 42 5.751 11.189 -1.367 1.00 0.00 C ATOM 583 CG TYR A 42 5.487 10.751 0.057 1.00 0.00 C ATOM 584 CD1 TYR A 42 6.411 9.975 0.746 1.00 0.00 C ATOM 585 CD2 TYR A 42 4.316 11.113 0.711 1.00 0.00 C ATOM 586 CE1 TYR A 42 6.175 9.572 2.046 1.00 0.00 C ATOM 587 CE2 TYR A 42 4.073 10.713 2.011 1.00 0.00 C ATOM 588 CZ TYR A 42 5.005 9.943 2.674 1.00 0.00 C ATOM 589 OH TYR A 42 4.767 9.543 3.969 1.00 0.00 O ATOM 0 H TYR A 42 3.658 9.214 -1.901 1.00 0.00 H new ATOM 0 HA TYR A 42 5.891 10.426 -3.369 1.00 0.00 H new ATOM 0 HB2 TYR A 42 6.787 11.517 -1.450 1.00 0.00 H new ATOM 0 HB3 TYR A 42 5.125 12.052 -1.593 1.00 0.00 H new ATOM 0 HD1 TYR A 42 7.328 9.682 0.257 1.00 0.00 H new ATOM 0 HD2 TYR A 42 3.584 11.717 0.195 1.00 0.00 H new ATOM 0 HE1 TYR A 42 6.903 8.969 2.568 1.00 0.00 H new ATOM 0 HE2 TYR A 42 3.157 11.002 2.505 1.00 0.00 H new ATOM 0 HH TYR A 42 3.899 9.889 4.264 1.00 0.00 H new ATOM 599 N PRO A 43 7.398 8.552 -2.553 1.00 0.00 N ATOM 600 CA PRO A 43 8.167 7.343 -2.244 1.00 0.00 C ATOM 601 C PRO A 43 8.807 7.401 -0.861 1.00 0.00 C ATOM 602 O PRO A 43 9.268 8.455 -0.423 1.00 0.00 O ATOM 603 CB PRO A 43 9.239 7.327 -3.331 1.00 0.00 C ATOM 604 CG PRO A 43 9.447 8.762 -3.668 1.00 0.00 C ATOM 605 CD PRO A 43 8.103 9.423 -3.515 1.00 0.00 C ATOM 0 HA PRO A 43 7.542 6.450 -2.227 1.00 0.00 H new ATOM 0 HB2 PRO A 43 10.160 6.865 -2.974 1.00 0.00 H new ATOM 0 HB3 PRO A 43 8.913 6.758 -4.202 1.00 0.00 H new ATOM 0 HG2 PRO A 43 10.183 9.216 -3.004 1.00 0.00 H new ATOM 0 HG3 PRO A 43 9.823 8.873 -4.685 1.00 0.00 H new ATOM 0 HD2 PRO A 43 8.197 10.442 -3.140 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.574 9.481 -4.466 1.00 0.00 H new ATOM 613 N GLY A 44 8.833 6.261 -0.178 1.00 0.00 N ATOM 614 CA GLY A 44 9.420 6.204 1.148 1.00 0.00 C ATOM 615 C GLY A 44 10.877 5.788 1.120 1.00 0.00 C ATOM 616 O GLY A 44 11.262 4.806 1.755 1.00 0.00 O ATOM 0 H GLY A 44 8.458 5.376 -0.519 1.00 0.00 H new ATOM 0 HA2 GLY A 44 9.334 7.182 1.622 1.00 0.00 H new ATOM 0 HA3 GLY A 44 8.856 5.501 1.761 1.00 0.00 H new ATOM 620 N ASN A 45 11.690 6.536 0.381 1.00 0.00 N ATOM 621 CA ASN A 45 13.114 6.239 0.273 1.00 0.00 C ATOM 622 C ASN A 45 13.930 7.141 1.193 1.00 0.00 C ATOM 623 O ASN A 45 14.961 6.732 1.726 1.00 0.00 O ATOM 624 CB ASN A 45 13.583 6.408 -1.173 1.00 0.00 C ATOM 625 CG ASN A 45 13.422 5.138 -1.986 1.00 0.00 C ATOM 626 OD1 ASN A 45 13.096 4.081 -1.448 1.00 0.00 O ATOM 627 ND2 ASN A 45 13.652 5.237 -3.290 1.00 0.00 N ATOM 0 H ASN A 45 11.387 7.352 -0.152 1.00 0.00 H new ATOM 0 HA ASN A 45 13.268 5.204 0.579 1.00 0.00 H new ATOM 0 HB2 ASN A 45 13.017 7.212 -1.644 1.00 0.00 H new ATOM 0 HB3 ASN A 45 14.630 6.710 -1.179 1.00 0.00 H new ATOM 0 HD21 ASN A 45 13.560 4.416 -3.888 1.00 0.00 H new ATOM 0 HD22 ASN A 45 13.920 6.134 -3.694 1.00 0.00 H new ATOM 634 N GLY A 46 13.461 8.371 1.375 1.00 0.00 N ATOM 635 CA GLY A 46 14.159 9.312 2.231 1.00 0.00 C ATOM 636 C GLY A 46 14.976 10.317 1.443 1.00 0.00 C ATOM 637 O GLY A 46 15.999 10.797 1.975 1.00 0.00 O ATOM 638 OXT GLY A 46 14.594 10.623 0.294 1.00 0.00 O ATOM 0 H GLY A 46 12.610 8.733 0.945 1.00 0.00 H new ATOM 0 HA2 GLY A 46 13.435 9.842 2.849 1.00 0.00 H new ATOM 0 HA3 GLY A 46 14.816 8.765 2.907 1.00 0.00 H new TER 642 GLY A 46