USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=14 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 67:sc= 0.178 USER MOD Set 1.2: A 30 HIS : no HE2:sc= -1.91 K(o=-1.7,f=-6.4!) 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 -20:sc= 0.703 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.0101 USER MOD Single : A 12 GLN : amide:sc= -0.082 K(o=-0.082,f=-0.93) 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= 0.191 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.0716 USER MOD Single : A 26 SER OG : rot 180:sc= 0 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= -0.338 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0.0516 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= -0.319 X(o=-0.32,f=-0.0027) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -18.444 -5.537 9.178 1.00 0.00 N ATOM 2 CA ALA A 1 -18.163 -6.924 8.723 1.00 0.00 C ATOM 3 C ALA A 1 -16.908 -6.973 7.859 1.00 0.00 C ATOM 4 O ALA A 1 -15.892 -7.543 8.256 1.00 0.00 O ATOM 5 CB ALA A 1 -19.354 -7.477 7.956 1.00 0.00 C ATOM 0 H1 ALA A 1 -19.303 -5.531 9.764 1.00 0.00 H new ATOM 0 H2 ALA A 1 -17.641 -5.186 9.737 1.00 0.00 H new ATOM 0 H3 ALA A 1 -18.585 -4.922 8.351 1.00 0.00 H new ATOM 0 HA ALA A 1 -17.991 -7.543 9.604 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -19.136 -8.493 7.628 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -20.231 -7.485 8.603 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -19.550 -6.850 7.086 1.00 0.00 H new ATOM 13 N MET A 2 -16.986 -6.372 6.676 1.00 0.00 N ATOM 14 CA MET A 2 -15.856 -6.348 5.755 1.00 0.00 C ATOM 15 C MET A 2 -15.242 -4.953 5.685 1.00 0.00 C ATOM 16 O MET A 2 -15.814 -4.042 5.087 1.00 0.00 O ATOM 17 CB MET A 2 -16.298 -6.794 4.360 1.00 0.00 C ATOM 18 CG MET A 2 -17.080 -8.098 4.358 1.00 0.00 C ATOM 19 SD MET A 2 -18.820 -7.864 4.769 1.00 0.00 S ATOM 20 CE MET A 2 -19.474 -7.342 3.186 1.00 0.00 C ATOM 0 H MET A 2 -17.820 -5.895 6.333 1.00 0.00 H new ATOM 0 HA MET A 2 -15.101 -7.040 6.127 1.00 0.00 H new ATOM 0 HB2 MET A 2 -16.912 -6.011 3.915 1.00 0.00 H new ATOM 0 HB3 MET A 2 -15.417 -6.907 3.728 1.00 0.00 H new ATOM 0 HG2 MET A 2 -17.002 -8.563 3.375 1.00 0.00 H new ATOM 0 HG3 MET A 2 -16.631 -8.788 5.073 1.00 0.00 H new ATOM 0 HE1 MET A 2 -20.544 -7.158 3.277 1.00 0.00 H new ATOM 0 HE2 MET A 2 -18.974 -6.427 2.870 1.00 0.00 H new ATOM 0 HE3 MET A 2 -19.302 -8.124 2.446 1.00 0.00 H new ATOM 30 N ASP A 3 -14.074 -4.795 6.299 1.00 0.00 N ATOM 31 CA ASP A 3 -13.382 -3.511 6.305 1.00 0.00 C ATOM 32 C ASP A 3 -12.231 -3.508 5.304 1.00 0.00 C ATOM 33 O ASP A 3 -11.133 -3.038 5.604 1.00 0.00 O ATOM 34 CB ASP A 3 -12.857 -3.198 7.708 1.00 0.00 C ATOM 35 CG ASP A 3 -12.520 -1.731 7.885 1.00 0.00 C ATOM 36 OD1 ASP A 3 -11.369 -1.428 8.262 1.00 0.00 O ATOM 37 OD2 ASP A 3 -13.407 -0.885 7.647 1.00 0.00 O ATOM 0 H ASP A 3 -13.587 -5.539 6.798 1.00 0.00 H new ATOM 0 HA ASP A 3 -14.095 -2.740 6.012 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -13.605 -3.488 8.446 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -11.968 -3.798 7.903 1.00 0.00 H new ATOM 42 N CYS A 4 -12.491 -4.035 4.112 1.00 0.00 N ATOM 43 CA CYS A 4 -11.478 -4.093 3.065 1.00 0.00 C ATOM 44 C CYS A 4 -11.462 -2.804 2.249 1.00 0.00 C ATOM 45 O CYS A 4 -12.259 -1.896 2.488 1.00 0.00 O ATOM 46 CB CYS A 4 -11.734 -5.287 2.144 1.00 0.00 C ATOM 47 SG CYS A 4 -12.107 -6.838 3.023 1.00 0.00 S ATOM 0 H CYS A 4 -13.394 -4.428 3.847 1.00 0.00 H new ATOM 0 HA CYS A 4 -10.506 -4.212 3.543 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -12.566 -5.049 1.481 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -10.858 -5.441 1.514 1.00 0.00 H new ATOM 52 N THR A 5 -10.551 -2.734 1.285 1.00 0.00 N ATOM 53 CA THR A 5 -10.427 -1.561 0.428 1.00 0.00 C ATOM 54 C THR A 5 -9.588 -1.886 -0.805 1.00 0.00 C ATOM 55 O THR A 5 -8.465 -1.403 -0.949 1.00 0.00 O ATOM 56 CB THR A 5 -9.797 -0.401 1.203 1.00 0.00 C ATOM 57 OG1 THR A 5 -10.576 -0.075 2.340 1.00 0.00 O ATOM 58 CG2 THR A 5 -9.642 0.858 0.377 1.00 0.00 C ATOM 0 H THR A 5 -9.885 -3.478 1.077 1.00 0.00 H new ATOM 0 HA THR A 5 -11.424 -1.265 0.102 1.00 0.00 H new ATOM 0 HB THR A 5 -8.806 -0.752 1.490 1.00 0.00 H new ATOM 0 HG1 THR A 5 -11.485 -0.422 2.224 1.00 0.00 H new ATOM 0 HG21 THR A 5 -9.190 1.640 0.987 1.00 0.00 H new ATOM 0 HG22 THR A 5 -9.004 0.653 -0.482 1.00 0.00 H new ATOM 0 HG23 THR A 5 -10.621 1.189 0.031 1.00 0.00 H new ATOM 66 N THR A 6 -10.143 -2.715 -1.687 1.00 0.00 N ATOM 67 CA THR A 6 -9.453 -3.122 -2.911 1.00 0.00 C ATOM 68 C THR A 6 -8.739 -1.946 -3.572 1.00 0.00 C ATOM 69 O THR A 6 -9.376 -1.056 -4.136 1.00 0.00 O ATOM 70 CB THR A 6 -10.444 -3.749 -3.892 1.00 0.00 C ATOM 71 OG1 THR A 6 -11.710 -3.121 -3.796 1.00 0.00 O ATOM 72 CG2 THR A 6 -10.648 -5.232 -3.669 1.00 0.00 C ATOM 0 H THR A 6 -11.073 -3.120 -1.577 1.00 0.00 H new ATOM 0 HA THR A 6 -8.699 -3.860 -2.636 1.00 0.00 H new ATOM 0 HB THR A 6 -10.006 -3.603 -4.879 1.00 0.00 H new ATOM 0 HG1 THR A 6 -12.330 -3.535 -4.433 1.00 0.00 H new ATOM 0 HG21 THR A 6 -11.362 -5.615 -4.398 1.00 0.00 H new ATOM 0 HG22 THR A 6 -9.697 -5.752 -3.786 1.00 0.00 H new ATOM 0 HG23 THR A 6 -11.032 -5.399 -2.663 1.00 0.00 H new ATOM 80 N GLY A 7 -7.413 -1.953 -3.497 1.00 0.00 N ATOM 81 CA GLY A 7 -6.627 -0.887 -4.088 1.00 0.00 C ATOM 82 C GLY A 7 -5.224 -1.337 -4.453 1.00 0.00 C ATOM 83 O GLY A 7 -4.991 -2.525 -4.677 1.00 0.00 O ATOM 0 H GLY A 7 -6.867 -2.681 -3.036 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.132 -0.519 -4.981 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.568 -0.053 -3.389 1.00 0.00 H new ATOM 87 N PRO A 8 -4.261 -0.403 -4.523 1.00 0.00 N ATOM 88 CA PRO A 8 -2.874 -0.722 -4.869 1.00 0.00 C ATOM 89 C PRO A 8 -2.103 -1.344 -3.706 1.00 0.00 C ATOM 90 O PRO A 8 -1.075 -1.990 -3.909 1.00 0.00 O ATOM 91 CB PRO A 8 -2.289 0.642 -5.232 1.00 0.00 C ATOM 92 CG PRO A 8 -3.060 1.608 -4.401 1.00 0.00 C ATOM 93 CD PRO A 8 -4.450 1.041 -4.277 1.00 0.00 C ATOM 0 HA PRO A 8 -2.812 -1.461 -5.668 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -1.223 0.689 -5.010 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -2.403 0.853 -6.295 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -2.601 1.731 -3.420 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -3.082 2.593 -4.868 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -4.872 1.227 -3.289 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -5.130 1.486 -5.003 1.00 0.00 H new ATOM 101 N CYS A 9 -2.600 -1.146 -2.486 1.00 0.00 N ATOM 102 CA CYS A 9 -1.945 -1.691 -1.300 1.00 0.00 C ATOM 103 C CYS A 9 -2.947 -2.383 -0.380 1.00 0.00 C ATOM 104 O CYS A 9 -3.051 -2.053 0.799 1.00 0.00 O ATOM 105 CB CYS A 9 -1.219 -0.583 -0.534 1.00 0.00 C ATOM 106 SG CYS A 9 -0.300 -1.170 0.927 1.00 0.00 S ATOM 0 H CYS A 9 -3.450 -0.615 -2.294 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.219 -2.432 -1.635 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.525 -0.083 -1.210 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.948 0.163 -0.216 1.00 0.00 H new ATOM 111 N CYS A 10 -3.679 -3.348 -0.923 1.00 0.00 N ATOM 112 CA CYS A 10 -4.667 -4.089 -0.149 1.00 0.00 C ATOM 113 C CYS A 10 -4.376 -5.586 -0.189 1.00 0.00 C ATOM 114 O CYS A 10 -4.749 -6.275 -1.139 1.00 0.00 O ATOM 115 CB CYS A 10 -6.074 -3.816 -0.682 1.00 0.00 C ATOM 116 SG CYS A 10 -7.326 -3.568 0.617 1.00 0.00 S ATOM 0 H CYS A 10 -3.607 -3.636 -1.899 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.608 -3.753 0.886 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -6.045 -2.931 -1.317 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -6.380 -4.651 -1.312 1.00 0.00 H new ATOM 121 N ARG A 11 -3.707 -6.081 0.846 1.00 0.00 N ATOM 122 CA ARG A 11 -3.364 -7.496 0.929 1.00 0.00 C ATOM 123 C ARG A 11 -4.620 -8.362 0.924 1.00 0.00 C ATOM 124 O ARG A 11 -5.134 -8.732 1.980 1.00 0.00 O ATOM 125 CB ARG A 11 -2.546 -7.771 2.192 1.00 0.00 C ATOM 126 CG ARG A 11 -1.865 -9.129 2.192 1.00 0.00 C ATOM 127 CD ARG A 11 -0.535 -9.086 2.926 1.00 0.00 C ATOM 128 NE ARG A 11 0.045 -10.417 3.088 1.00 0.00 N ATOM 129 CZ ARG A 11 -0.345 -11.288 4.015 1.00 0.00 C ATOM 130 NH1 ARG A 11 -1.316 -10.974 4.864 1.00 0.00 N ATOM 131 NH2 ARG A 11 0.235 -12.478 4.093 1.00 0.00 N ATOM 0 H ARG A 11 -3.391 -5.523 1.640 1.00 0.00 H new ATOM 0 HA ARG A 11 -2.766 -7.751 0.054 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -1.789 -6.994 2.301 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.201 -7.702 3.061 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.518 -9.864 2.663 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -1.704 -9.456 1.165 1.00 0.00 H new ATOM 0 HD2 ARG A 11 0.161 -8.452 2.377 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -0.677 -8.631 3.906 1.00 0.00 H new ATOM 0 HE ARG A 11 0.793 -10.695 2.453 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -1.767 -10.061 4.808 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -1.611 -11.646 5.573 1.00 0.00 H new ATOM 0 HH21 ARG A 11 0.980 -12.726 3.442 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -0.064 -13.146 4.804 1.00 0.00 H new ATOM 145 N GLN A 12 -5.107 -8.683 -0.271 1.00 0.00 N ATOM 146 CA GLN A 12 -6.303 -9.508 -0.420 1.00 0.00 C ATOM 147 C GLN A 12 -7.549 -8.754 0.028 1.00 0.00 C ATOM 148 O GLN A 12 -8.434 -8.462 -0.776 1.00 0.00 O ATOM 149 CB GLN A 12 -6.162 -10.806 0.382 1.00 0.00 C ATOM 150 CG GLN A 12 -7.030 -11.940 -0.140 1.00 0.00 C ATOM 151 CD GLN A 12 -7.393 -12.940 0.940 1.00 0.00 C ATOM 152 OE1 GLN A 12 -7.663 -12.567 2.082 1.00 0.00 O ATOM 153 NE2 GLN A 12 -7.401 -14.219 0.583 1.00 0.00 N ATOM 0 H GLN A 12 -4.691 -8.384 -1.153 1.00 0.00 H new ATOM 0 HA GLN A 12 -6.410 -9.752 -1.477 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -5.119 -11.121 0.367 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -6.421 -10.611 1.423 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -7.943 -11.526 -0.569 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -6.504 -12.454 -0.945 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -7.171 -14.483 -0.375 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -7.638 -14.938 1.267 1.00 0.00 H new ATOM 162 N CYS A 13 -7.610 -8.445 1.315 1.00 0.00 N ATOM 163 CA CYS A 13 -8.746 -7.727 1.879 1.00 0.00 C ATOM 164 C CYS A 13 -8.320 -6.871 3.070 1.00 0.00 C ATOM 165 O CYS A 13 -9.147 -6.498 3.902 1.00 0.00 O ATOM 166 CB CYS A 13 -9.833 -8.715 2.308 1.00 0.00 C ATOM 167 SG CYS A 13 -11.505 -8.281 1.728 1.00 0.00 S ATOM 0 H CYS A 13 -6.884 -8.681 1.991 1.00 0.00 H new ATOM 0 HA CYS A 13 -9.144 -7.066 1.109 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -9.576 -9.706 1.934 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -9.843 -8.778 3.396 1.00 0.00 H new ATOM 172 N LYS A 14 -7.028 -6.559 3.149 1.00 0.00 N ATOM 173 CA LYS A 14 -6.506 -5.746 4.238 1.00 0.00 C ATOM 174 C LYS A 14 -5.219 -5.053 3.812 1.00 0.00 C ATOM 175 O LYS A 14 -4.272 -5.704 3.370 1.00 0.00 O ATOM 176 CB LYS A 14 -6.251 -6.611 5.474 1.00 0.00 C ATOM 177 CG LYS A 14 -7.502 -6.887 6.292 1.00 0.00 C ATOM 178 CD LYS A 14 -7.163 -7.518 7.632 1.00 0.00 C ATOM 179 CE LYS A 14 -7.335 -9.028 7.596 1.00 0.00 C ATOM 180 NZ LYS A 14 -7.801 -9.565 8.905 1.00 0.00 N ATOM 0 H LYS A 14 -6.327 -6.858 2.471 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.248 -4.987 4.488 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.816 -7.560 5.160 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -5.514 -6.117 6.107 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -8.045 -5.956 6.454 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -8.164 -7.549 5.734 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -6.135 -7.274 7.901 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -7.804 -7.096 8.407 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -8.052 -9.293 6.819 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -6.387 -9.495 7.329 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -7.906 -10.598 8.839 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -7.105 -9.334 9.643 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -8.718 -9.139 9.149 1.00 0.00 H new ATOM 194 N LEU A 15 -5.194 -3.729 3.939 1.00 0.00 N ATOM 195 CA LEU A 15 -4.021 -2.944 3.559 1.00 0.00 C ATOM 196 C LEU A 15 -2.733 -3.609 4.033 1.00 0.00 C ATOM 197 O LEU A 15 -2.622 -4.028 5.185 1.00 0.00 O ATOM 198 CB LEU A 15 -4.104 -1.508 4.100 1.00 0.00 C ATOM 199 CG LEU A 15 -4.792 -1.321 5.461 1.00 0.00 C ATOM 200 CD1 LEU A 15 -6.301 -1.233 5.294 1.00 0.00 C ATOM 201 CD2 LEU A 15 -4.416 -2.436 6.428 1.00 0.00 C ATOM 0 H LEU A 15 -5.971 -3.177 4.302 1.00 0.00 H new ATOM 0 HA LEU A 15 -4.007 -2.898 2.470 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -3.091 -1.113 4.174 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -4.631 -0.898 3.366 1.00 0.00 H new ATOM 0 HG LEU A 15 -4.441 -0.381 5.887 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -6.768 -1.101 6.270 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -6.548 -0.384 4.656 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -6.671 -2.151 4.836 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -4.919 -2.275 7.382 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -4.723 -3.396 6.013 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -3.337 -2.436 6.582 1.00 0.00 H new ATOM 213 N LYS A 16 -1.764 -3.711 3.131 1.00 0.00 N ATOM 214 CA LYS A 16 -0.487 -4.333 3.454 1.00 0.00 C ATOM 215 C LYS A 16 0.159 -3.656 4.662 1.00 0.00 C ATOM 216 O LYS A 16 -0.281 -2.590 5.094 1.00 0.00 O ATOM 217 CB LYS A 16 0.457 -4.267 2.251 1.00 0.00 C ATOM 218 CG LYS A 16 -0.205 -4.646 0.936 1.00 0.00 C ATOM 219 CD LYS A 16 0.819 -5.090 -0.095 1.00 0.00 C ATOM 220 CE LYS A 16 0.155 -5.760 -1.287 1.00 0.00 C ATOM 221 NZ LYS A 16 0.986 -6.867 -1.837 1.00 0.00 N ATOM 0 H LYS A 16 -1.839 -3.371 2.172 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.673 -5.378 3.702 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.857 -3.256 2.169 1.00 0.00 H new ATOM 0 HB3 LYS A 16 1.303 -4.931 2.427 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.923 -5.449 1.107 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.765 -3.794 0.551 1.00 0.00 H new ATOM 0 HD2 LYS A 16 1.393 -4.228 -0.434 1.00 0.00 H new ATOM 0 HD3 LYS A 16 1.525 -5.781 0.366 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -0.818 -6.150 -0.988 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -0.024 -5.019 -2.066 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 0.498 -7.298 -2.648 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 1.905 -6.491 -2.146 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 1.136 -7.587 -1.102 1.00 0.00 H new ATOM 235 N PRO A 17 1.213 -4.268 5.227 1.00 0.00 N ATOM 236 CA PRO A 17 1.916 -3.720 6.392 1.00 0.00 C ATOM 237 C PRO A 17 2.631 -2.411 6.075 1.00 0.00 C ATOM 238 O PRO A 17 3.198 -2.249 4.994 1.00 0.00 O ATOM 239 CB PRO A 17 2.939 -4.807 6.755 1.00 0.00 C ATOM 240 CG PRO A 17 2.510 -6.027 6.011 1.00 0.00 C ATOM 241 CD PRO A 17 1.801 -5.538 4.782 1.00 0.00 C ATOM 0 HA PRO A 17 1.224 -3.485 7.201 1.00 0.00 H new ATOM 0 HB2 PRO A 17 3.947 -4.508 6.469 1.00 0.00 H new ATOM 0 HB3 PRO A 17 2.954 -4.988 7.830 1.00 0.00 H new ATOM 0 HG2 PRO A 17 3.369 -6.644 5.746 1.00 0.00 H new ATOM 0 HG3 PRO A 17 1.851 -6.644 6.622 1.00 0.00 H new ATOM 0 HD2 PRO A 17 2.489 -5.395 3.949 1.00 0.00 H new ATOM 0 HD3 PRO A 17 1.038 -6.242 4.449 1.00 0.00 H new ATOM 249 N ALA A 18 2.607 -1.481 7.026 1.00 0.00 N ATOM 250 CA ALA A 18 3.260 -0.190 6.848 1.00 0.00 C ATOM 251 C ALA A 18 4.749 -0.369 6.572 1.00 0.00 C ATOM 252 O ALA A 18 5.376 -1.297 7.083 1.00 0.00 O ATOM 253 CB ALA A 18 3.049 0.682 8.076 1.00 0.00 C ATOM 0 H ALA A 18 2.143 -1.598 7.926 1.00 0.00 H new ATOM 0 HA ALA A 18 2.811 0.305 5.986 1.00 0.00 H new ATOM 0 HB1 ALA A 18 3.542 1.643 7.929 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.982 0.842 8.230 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.472 0.187 8.950 1.00 0.00 H new ATOM 259 N GLY A 19 5.308 0.518 5.756 1.00 0.00 N ATOM 260 CA GLY A 19 6.717 0.429 5.425 1.00 0.00 C ATOM 261 C GLY A 19 7.004 -0.672 4.422 1.00 0.00 C ATOM 262 O GLY A 19 8.143 -1.117 4.288 1.00 0.00 O ATOM 0 H GLY A 19 4.812 1.295 5.319 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.054 1.383 5.020 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.291 0.248 6.334 1.00 0.00 H new ATOM 266 N THR A 20 5.965 -1.111 3.716 1.00 0.00 N ATOM 267 CA THR A 20 6.107 -2.166 2.720 1.00 0.00 C ATOM 268 C THR A 20 5.720 -1.653 1.337 1.00 0.00 C ATOM 269 O THR A 20 4.615 -1.146 1.141 1.00 0.00 O ATOM 270 CB THR A 20 5.237 -3.367 3.097 1.00 0.00 C ATOM 271 OG1 THR A 20 5.614 -3.880 4.363 1.00 0.00 O ATOM 272 CG2 THR A 20 5.315 -4.505 2.101 1.00 0.00 C ATOM 0 H THR A 20 5.016 -0.751 3.816 1.00 0.00 H new ATOM 0 HA THR A 20 7.151 -2.478 2.694 1.00 0.00 H new ATOM 0 HB THR A 20 4.215 -2.988 3.109 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.046 -4.646 4.588 1.00 0.00 H new ATOM 0 HG21 THR A 20 4.674 -5.322 2.431 1.00 0.00 H new ATOM 0 HG22 THR A 20 4.983 -4.156 1.123 1.00 0.00 H new ATOM 0 HG23 THR A 20 6.344 -4.857 2.031 1.00 0.00 H new ATOM 280 N THR A 21 6.634 -1.786 0.381 1.00 0.00 N ATOM 281 CA THR A 21 6.382 -1.334 -0.983 1.00 0.00 C ATOM 282 C THR A 21 5.111 -1.971 -1.537 1.00 0.00 C ATOM 283 O THR A 21 4.975 -3.194 -1.558 1.00 0.00 O ATOM 284 CB THR A 21 7.573 -1.661 -1.887 1.00 0.00 C ATOM 285 OG1 THR A 21 8.592 -2.326 -1.160 1.00 0.00 O ATOM 286 CG2 THR A 21 8.188 -0.433 -2.520 1.00 0.00 C ATOM 0 H THR A 21 7.554 -2.202 0.525 1.00 0.00 H new ATOM 0 HA THR A 21 6.247 -0.253 -0.961 1.00 0.00 H new ATOM 0 HB THR A 21 7.174 -2.301 -2.674 1.00 0.00 H new ATOM 0 HG1 THR A 21 9.342 -2.527 -1.758 1.00 0.00 H new ATOM 0 HG21 THR A 21 9.027 -0.730 -3.149 1.00 0.00 H new ATOM 0 HG22 THR A 21 7.440 0.076 -3.128 1.00 0.00 H new ATOM 0 HG23 THR A 21 8.540 0.241 -1.739 1.00 0.00 H new ATOM 294 N CYS A 22 4.180 -1.131 -1.974 1.00 0.00 N ATOM 295 CA CYS A 22 2.916 -1.610 -2.517 1.00 0.00 C ATOM 296 C CYS A 22 2.850 -1.416 -4.027 1.00 0.00 C ATOM 297 O CYS A 22 2.152 -2.152 -4.724 1.00 0.00 O ATOM 298 CB CYS A 22 1.749 -0.882 -1.850 1.00 0.00 C ATOM 299 SG CYS A 22 1.900 0.934 -1.865 1.00 0.00 S ATOM 0 H CYS A 22 4.277 -0.116 -1.963 1.00 0.00 H new ATOM 0 HA CYS A 22 2.846 -2.678 -2.309 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.824 -1.163 -2.353 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.666 -1.221 -0.817 1.00 0.00 H new ATOM 304 N TRP A 23 3.573 -0.421 -4.530 1.00 0.00 N ATOM 305 CA TRP A 23 3.578 -0.139 -5.959 1.00 0.00 C ATOM 306 C TRP A 23 4.854 -0.640 -6.622 1.00 0.00 C ATOM 307 O TRP A 23 4.843 -1.647 -7.331 1.00 0.00 O ATOM 308 CB TRP A 23 3.411 1.362 -6.210 1.00 0.00 C ATOM 309 CG TRP A 23 2.476 1.672 -7.338 1.00 0.00 C ATOM 310 CD1 TRP A 23 1.950 0.788 -8.235 1.00 0.00 C ATOM 311 CD2 TRP A 23 1.959 2.958 -7.693 1.00 0.00 C ATOM 312 NE1 TRP A 23 1.133 1.444 -9.122 1.00 0.00 N ATOM 313 CE2 TRP A 23 1.123 2.777 -8.811 1.00 0.00 C ATOM 314 CE3 TRP A 23 2.121 4.245 -7.174 1.00 0.00 C ATOM 315 CZ2 TRP A 23 0.451 3.834 -9.416 1.00 0.00 C ATOM 316 CZ3 TRP A 23 1.454 5.294 -7.777 1.00 0.00 C ATOM 317 CH2 TRP A 23 0.627 5.083 -8.887 1.00 0.00 C ATOM 0 H TRP A 23 4.160 0.200 -3.972 1.00 0.00 H new ATOM 0 HA TRP A 23 2.736 -0.670 -6.402 1.00 0.00 H new ATOM 0 HB2 TRP A 23 3.043 1.837 -5.301 1.00 0.00 H new ATOM 0 HB3 TRP A 23 4.386 1.798 -6.425 1.00 0.00 H new ATOM 0 HD1 TRP A 23 2.148 -0.274 -8.245 1.00 0.00 H new ATOM 0 HE1 TRP A 23 0.618 1.009 -9.887 1.00 0.00 H new ATOM 0 HE3 TRP A 23 2.756 4.417 -6.317 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -0.187 3.674 -10.273 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 1.572 6.294 -7.386 1.00 0.00 H new ATOM 0 HH2 TRP A 23 0.118 5.924 -9.335 1.00 0.00 H new ATOM 328 N LYS A 24 5.951 0.069 -6.395 1.00 0.00 N ATOM 329 CA LYS A 24 7.234 -0.302 -6.978 1.00 0.00 C ATOM 330 C LYS A 24 7.126 -0.418 -8.497 1.00 0.00 C ATOM 331 O LYS A 24 7.772 -1.265 -9.113 1.00 0.00 O ATOM 332 CB LYS A 24 7.722 -1.624 -6.386 1.00 0.00 C ATOM 333 CG LYS A 24 9.159 -1.961 -6.749 1.00 0.00 C ATOM 334 CD LYS A 24 10.115 -1.626 -5.615 1.00 0.00 C ATOM 335 CE LYS A 24 11.401 -2.430 -5.714 1.00 0.00 C ATOM 336 NZ LYS A 24 12.234 -2.298 -4.488 1.00 0.00 N ATOM 0 H LYS A 24 5.979 0.905 -5.811 1.00 0.00 H new ATOM 0 HA LYS A 24 7.955 0.481 -6.742 1.00 0.00 H new ATOM 0 HB2 LYS A 24 7.631 -1.582 -5.301 1.00 0.00 H new ATOM 0 HB3 LYS A 24 7.071 -2.428 -6.730 1.00 0.00 H new ATOM 0 HG2 LYS A 24 9.235 -3.022 -6.989 1.00 0.00 H new ATOM 0 HG3 LYS A 24 9.448 -1.410 -7.644 1.00 0.00 H new ATOM 0 HD2 LYS A 24 10.348 -0.561 -5.637 1.00 0.00 H new ATOM 0 HD3 LYS A 24 9.632 -1.827 -4.659 1.00 0.00 H new ATOM 0 HE2 LYS A 24 11.161 -3.480 -5.878 1.00 0.00 H new ATOM 0 HE3 LYS A 24 11.973 -2.095 -6.579 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 13.102 -2.861 -4.596 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 12.485 -1.299 -4.345 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 11.698 -2.642 -3.666 1.00 0.00 H new ATOM 350 N THR A 25 6.301 0.440 -9.094 1.00 0.00 N ATOM 351 CA THR A 25 6.103 0.434 -10.540 1.00 0.00 C ATOM 352 C THR A 25 7.434 0.562 -11.276 1.00 0.00 C ATOM 353 O THR A 25 8.491 0.686 -10.658 1.00 0.00 O ATOM 354 CB THR A 25 5.156 1.563 -10.958 1.00 0.00 C ATOM 355 OG1 THR A 25 4.827 1.459 -12.332 1.00 0.00 O ATOM 356 CG2 THR A 25 5.731 2.940 -10.728 1.00 0.00 C ATOM 0 H THR A 25 5.759 1.148 -8.598 1.00 0.00 H new ATOM 0 HA THR A 25 5.653 -0.520 -10.813 1.00 0.00 H new ATOM 0 HB THR A 25 4.272 1.446 -10.330 1.00 0.00 H new ATOM 0 HG1 THR A 25 4.220 2.188 -12.579 1.00 0.00 H new ATOM 0 HG21 THR A 25 5.010 3.693 -11.045 1.00 0.00 H new ATOM 0 HG22 THR A 25 5.950 3.071 -9.668 1.00 0.00 H new ATOM 0 HG23 THR A 25 6.649 3.052 -11.304 1.00 0.00 H new ATOM 364 N SER A 26 7.368 0.514 -12.599 1.00 0.00 N ATOM 365 CA SER A 26 8.560 0.606 -13.437 1.00 0.00 C ATOM 366 C SER A 26 9.304 1.927 -13.242 1.00 0.00 C ATOM 367 O SER A 26 10.499 2.015 -13.526 1.00 0.00 O ATOM 368 CB SER A 26 8.180 0.440 -14.909 1.00 0.00 C ATOM 369 OG SER A 26 7.535 -0.801 -15.134 1.00 0.00 O ATOM 0 H SER A 26 6.497 0.411 -13.120 1.00 0.00 H new ATOM 0 HA SER A 26 9.231 -0.198 -13.134 1.00 0.00 H new ATOM 0 HB2 SER A 26 7.522 1.255 -15.212 1.00 0.00 H new ATOM 0 HB3 SER A 26 9.075 0.505 -15.528 1.00 0.00 H new ATOM 0 HG SER A 26 7.301 -0.881 -16.082 1.00 0.00 H new ATOM 375 N VAL A 27 8.604 2.955 -12.769 1.00 0.00 N ATOM 376 CA VAL A 27 9.227 4.260 -12.559 1.00 0.00 C ATOM 377 C VAL A 27 8.500 5.062 -11.483 1.00 0.00 C ATOM 378 O VAL A 27 8.198 6.241 -11.669 1.00 0.00 O ATOM 379 CB VAL A 27 9.258 5.084 -13.863 1.00 0.00 C ATOM 380 CG1 VAL A 27 10.065 6.359 -13.670 1.00 0.00 C ATOM 381 CG2 VAL A 27 9.823 4.258 -15.009 1.00 0.00 C ATOM 0 H VAL A 27 7.614 2.912 -12.526 1.00 0.00 H new ATOM 0 HA VAL A 27 10.248 4.067 -12.230 1.00 0.00 H new ATOM 0 HB VAL A 27 8.235 5.361 -14.117 1.00 0.00 H new ATOM 0 HG11 VAL A 27 10.076 6.927 -14.600 1.00 0.00 H new ATOM 0 HG12 VAL A 27 9.612 6.961 -12.882 1.00 0.00 H new ATOM 0 HG13 VAL A 27 11.087 6.104 -13.389 1.00 0.00 H new ATOM 0 HG21 VAL A 27 9.836 4.858 -15.919 1.00 0.00 H new ATOM 0 HG22 VAL A 27 10.839 3.946 -14.766 1.00 0.00 H new ATOM 0 HG23 VAL A 27 9.200 3.377 -15.164 1.00 0.00 H new ATOM 391 N SER A 28 8.224 4.418 -10.355 1.00 0.00 N ATOM 392 CA SER A 28 7.535 5.075 -9.247 1.00 0.00 C ATOM 393 C SER A 28 7.237 4.086 -8.123 1.00 0.00 C ATOM 394 O SER A 28 6.161 3.491 -8.076 1.00 0.00 O ATOM 395 CB SER A 28 6.232 5.719 -9.733 1.00 0.00 C ATOM 396 OG SER A 28 6.314 7.133 -9.685 1.00 0.00 O ATOM 0 H SER A 28 8.466 3.442 -10.182 1.00 0.00 H new ATOM 0 HA SER A 28 8.193 5.852 -8.858 1.00 0.00 H new ATOM 0 HB2 SER A 28 6.022 5.398 -10.753 1.00 0.00 H new ATOM 0 HB3 SER A 28 5.401 5.378 -9.115 1.00 0.00 H new ATOM 0 HG SER A 28 6.972 7.445 -10.341 1.00 0.00 H new ATOM 402 N SER A 29 8.195 3.917 -7.219 1.00 0.00 N ATOM 403 CA SER A 29 8.029 3.001 -6.096 1.00 0.00 C ATOM 404 C SER A 29 7.549 3.746 -4.856 1.00 0.00 C ATOM 405 O SER A 29 8.193 4.689 -4.396 1.00 0.00 O ATOM 406 CB SER A 29 9.346 2.282 -5.797 1.00 0.00 C ATOM 407 OG SER A 29 10.050 1.987 -6.991 1.00 0.00 O ATOM 0 H SER A 29 9.093 4.401 -7.241 1.00 0.00 H new ATOM 0 HA SER A 29 7.276 2.262 -6.369 1.00 0.00 H new ATOM 0 HB2 SER A 29 9.965 2.905 -5.151 1.00 0.00 H new ATOM 0 HB3 SER A 29 9.145 1.359 -5.253 1.00 0.00 H new ATOM 0 HG SER A 29 10.888 1.529 -6.772 1.00 0.00 H new ATOM 413 N HIS A 30 6.409 3.319 -4.324 1.00 0.00 N ATOM 414 CA HIS A 30 5.835 3.946 -3.141 1.00 0.00 C ATOM 415 C HIS A 30 5.781 2.965 -1.974 1.00 0.00 C ATOM 416 O HIS A 30 6.015 1.769 -2.145 1.00 0.00 O ATOM 417 CB HIS A 30 4.434 4.472 -3.454 1.00 0.00 C ATOM 418 CG HIS A 30 4.399 5.408 -4.621 1.00 0.00 C ATOM 419 ND1 HIS A 30 3.686 6.589 -4.620 1.00 0.00 N ATOM 420 CD2 HIS A 30 5.000 5.335 -5.833 1.00 0.00 C ATOM 421 CE1 HIS A 30 3.849 7.200 -5.780 1.00 0.00 C ATOM 422 NE2 HIS A 30 4.641 6.461 -6.533 1.00 0.00 N ATOM 0 H HIS A 30 5.864 2.540 -4.694 1.00 0.00 H new ATOM 0 HA HIS A 30 6.473 4.781 -2.853 1.00 0.00 H new ATOM 0 HB2 HIS A 30 3.773 3.628 -3.654 1.00 0.00 H new ATOM 0 HB3 HIS A 30 4.041 4.983 -2.575 1.00 0.00 H new ATOM 0 HD1 HIS A 30 3.121 6.936 -3.845 1.00 0.00 H new ATOM 0 HD2 HIS A 30 5.642 4.540 -6.183 1.00 0.00 H new ATOM 0 HE1 HIS A 30 3.409 8.144 -6.064 1.00 0.00 H new ATOM 431 N TYR A 31 5.475 3.481 -0.789 1.00 0.00 N ATOM 432 CA TYR A 31 5.395 2.652 0.408 1.00 0.00 C ATOM 433 C TYR A 31 4.050 2.823 1.105 1.00 0.00 C ATOM 434 O TYR A 31 3.407 3.866 0.988 1.00 0.00 O ATOM 435 CB TYR A 31 6.525 3.010 1.373 1.00 0.00 C ATOM 436 CG TYR A 31 7.821 2.291 1.080 1.00 0.00 C ATOM 437 CD1 TYR A 31 8.108 1.070 1.675 1.00 0.00 C ATOM 438 CD2 TYR A 31 8.758 2.833 0.210 1.00 0.00 C ATOM 439 CE1 TYR A 31 9.291 0.408 1.412 1.00 0.00 C ATOM 440 CE2 TYR A 31 9.944 2.178 -0.060 1.00 0.00 C ATOM 441 CZ TYR A 31 10.206 0.966 0.543 1.00 0.00 C ATOM 442 OH TYR A 31 11.386 0.310 0.278 1.00 0.00 O ATOM 0 H TYR A 31 5.278 4.469 -0.631 1.00 0.00 H new ATOM 0 HA TYR A 31 5.495 1.610 0.103 1.00 0.00 H new ATOM 0 HB2 TYR A 31 6.699 4.085 1.333 1.00 0.00 H new ATOM 0 HB3 TYR A 31 6.211 2.775 2.390 1.00 0.00 H new ATOM 0 HD1 TYR A 31 7.394 0.630 2.355 1.00 0.00 H new ATOM 0 HD2 TYR A 31 8.556 3.782 -0.263 1.00 0.00 H new ATOM 0 HE1 TYR A 31 9.499 -0.541 1.884 1.00 0.00 H new ATOM 0 HE2 TYR A 31 10.662 2.613 -0.740 1.00 0.00 H new ATOM 0 HH TYR A 31 11.918 0.837 -0.354 1.00 0.00 H new ATOM 452 N CYS A 32 3.632 1.793 1.834 1.00 0.00 N ATOM 453 CA CYS A 32 2.366 1.832 2.554 1.00 0.00 C ATOM 454 C CYS A 32 2.577 2.287 3.993 1.00 0.00 C ATOM 455 O CYS A 32 3.684 2.208 4.525 1.00 0.00 O ATOM 456 CB CYS A 32 1.696 0.457 2.529 1.00 0.00 C ATOM 457 SG CYS A 32 -0.064 0.498 2.058 1.00 0.00 S ATOM 0 H CYS A 32 4.152 0.922 1.941 1.00 0.00 H new ATOM 0 HA CYS A 32 1.714 2.550 2.057 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.233 -0.185 1.831 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.787 0.002 3.515 1.00 0.00 H new ATOM 462 N THR A 33 1.507 2.765 4.619 1.00 0.00 N ATOM 463 CA THR A 33 1.575 3.234 5.999 1.00 0.00 C ATOM 464 C THR A 33 0.729 2.356 6.916 1.00 0.00 C ATOM 465 O THR A 33 0.320 2.783 7.995 1.00 0.00 O ATOM 466 CB THR A 33 1.104 4.687 6.089 1.00 0.00 C ATOM 467 OG1 THR A 33 -0.310 4.758 6.070 1.00 0.00 O ATOM 468 CG2 THR A 33 1.623 5.558 4.964 1.00 0.00 C ATOM 0 H THR A 33 0.583 2.838 4.194 1.00 0.00 H new ATOM 0 HA THR A 33 2.613 3.174 6.326 1.00 0.00 H new ATOM 0 HB THR A 33 1.506 5.062 7.030 1.00 0.00 H new ATOM 0 HG1 THR A 33 -0.591 5.695 6.130 1.00 0.00 H new ATOM 0 HG21 THR A 33 1.251 6.575 5.090 1.00 0.00 H new ATOM 0 HG22 THR A 33 2.713 5.566 4.983 1.00 0.00 H new ATOM 0 HG23 THR A 33 1.279 5.161 4.009 1.00 0.00 H new ATOM 476 N GLY A 34 0.468 1.125 6.480 1.00 0.00 N ATOM 477 CA GLY A 34 -0.329 0.207 7.275 1.00 0.00 C ATOM 478 C GLY A 34 -1.634 0.821 7.750 1.00 0.00 C ATOM 479 O GLY A 34 -2.184 0.412 8.772 1.00 0.00 O ATOM 0 H GLY A 34 0.795 0.748 5.590 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -0.545 -0.684 6.685 1.00 0.00 H new ATOM 0 HA3 GLY A 34 0.251 -0.116 8.139 1.00 0.00 H new ATOM 483 N ARG A 35 -2.129 1.806 7.007 1.00 0.00 N ATOM 484 CA ARG A 35 -3.376 2.478 7.358 1.00 0.00 C ATOM 485 C ARG A 35 -4.461 2.179 6.332 1.00 0.00 C ATOM 486 O ARG A 35 -5.436 1.486 6.624 1.00 0.00 O ATOM 487 CB ARG A 35 -3.155 3.988 7.460 1.00 0.00 C ATOM 488 CG ARG A 35 -2.423 4.412 8.723 1.00 0.00 C ATOM 489 CD ARG A 35 -3.296 4.245 9.956 1.00 0.00 C ATOM 490 NE ARG A 35 -2.766 4.974 11.105 1.00 0.00 N ATOM 491 CZ ARG A 35 -2.794 6.300 11.219 1.00 0.00 C ATOM 492 NH1 ARG A 35 -3.325 7.045 10.257 1.00 0.00 N ATOM 493 NH2 ARG A 35 -2.290 6.883 12.298 1.00 0.00 N ATOM 0 H ARG A 35 -1.686 2.157 6.158 1.00 0.00 H new ATOM 0 HA ARG A 35 -3.703 2.100 8.327 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -2.588 4.323 6.592 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -4.121 4.491 7.424 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -1.516 3.819 8.835 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -2.114 5.453 8.633 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -4.304 4.597 9.737 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -3.375 3.186 10.203 1.00 0.00 H new ATOM 0 HE ARG A 35 -2.350 4.436 11.865 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -3.714 6.602 9.425 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -3.344 8.061 10.350 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -1.881 6.315 13.040 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -2.311 7.899 12.386 1.00 0.00 H new ATOM 507 N SER A 36 -4.282 2.708 5.130 1.00 0.00 N ATOM 508 CA SER A 36 -5.240 2.502 4.050 1.00 0.00 C ATOM 509 C SER A 36 -4.683 1.531 3.016 1.00 0.00 C ATOM 510 O SER A 36 -3.513 1.155 3.073 1.00 0.00 O ATOM 511 CB SER A 36 -5.585 3.835 3.383 1.00 0.00 C ATOM 512 OG SER A 36 -5.830 4.841 4.350 1.00 0.00 O ATOM 0 H SER A 36 -3.480 3.285 4.876 1.00 0.00 H new ATOM 0 HA SER A 36 -6.148 2.074 4.476 1.00 0.00 H new ATOM 0 HB2 SER A 36 -4.766 4.143 2.733 1.00 0.00 H new ATOM 0 HB3 SER A 36 -6.464 3.712 2.751 1.00 0.00 H new ATOM 0 HG SER A 36 -6.046 5.683 3.898 1.00 0.00 H new ATOM 518 N CYS A 37 -5.525 1.128 2.069 1.00 0.00 N ATOM 519 CA CYS A 37 -5.104 0.202 1.025 1.00 0.00 C ATOM 520 C CYS A 37 -4.577 0.953 -0.196 1.00 0.00 C ATOM 521 O CYS A 37 -4.310 0.352 -1.237 1.00 0.00 O ATOM 522 CB CYS A 37 -6.261 -0.715 0.624 1.00 0.00 C ATOM 523 SG CYS A 37 -6.541 -2.098 1.778 1.00 0.00 S ATOM 0 H CYS A 37 -6.498 1.427 2.004 1.00 0.00 H new ATOM 0 HA CYS A 37 -4.294 -0.408 1.425 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -7.173 -0.123 0.554 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -6.065 -1.118 -0.370 1.00 0.00 H new ATOM 528 N GLU A 38 -4.423 2.268 -0.060 1.00 0.00 N ATOM 529 CA GLU A 38 -3.920 3.096 -1.149 1.00 0.00 C ATOM 530 C GLU A 38 -2.461 3.470 -0.911 1.00 0.00 C ATOM 531 O GLU A 38 -2.020 3.586 0.233 1.00 0.00 O ATOM 532 CB GLU A 38 -4.768 4.362 -1.290 1.00 0.00 C ATOM 533 CG GLU A 38 -4.990 5.094 0.023 1.00 0.00 C ATOM 534 CD GLU A 38 -5.684 6.429 -0.164 1.00 0.00 C ATOM 535 OE1 GLU A 38 -5.435 7.088 -1.196 1.00 0.00 O ATOM 536 OE2 GLU A 38 -6.476 6.816 0.721 1.00 0.00 O ATOM 0 H GLU A 38 -4.640 2.781 0.794 1.00 0.00 H new ATOM 0 HA GLU A 38 -3.986 2.521 -2.073 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -4.284 5.037 -1.995 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -5.735 4.096 -1.716 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -5.586 4.468 0.687 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -4.029 5.253 0.513 1.00 0.00 H new ATOM 543 N CYS A 39 -1.714 3.653 -1.994 1.00 0.00 N ATOM 544 CA CYS A 39 -0.304 4.010 -1.896 1.00 0.00 C ATOM 545 C CYS A 39 -0.118 5.527 -1.942 1.00 0.00 C ATOM 546 O CYS A 39 -0.473 6.171 -2.929 1.00 0.00 O ATOM 547 CB CYS A 39 0.490 3.358 -3.030 1.00 0.00 C ATOM 548 SG CYS A 39 0.380 1.539 -3.067 1.00 0.00 S ATOM 0 H CYS A 39 -2.061 3.560 -2.949 1.00 0.00 H new ATOM 0 HA CYS A 39 0.069 3.644 -0.939 1.00 0.00 H new ATOM 0 HB2 CYS A 39 0.134 3.752 -3.982 1.00 0.00 H new ATOM 0 HB3 CYS A 39 1.537 3.646 -2.938 1.00 0.00 H new ATOM 553 N PRO A 40 0.451 6.122 -0.876 1.00 0.00 N ATOM 554 CA PRO A 40 0.686 7.569 -0.816 1.00 0.00 C ATOM 555 C PRO A 40 1.676 8.028 -1.880 1.00 0.00 C ATOM 556 O PRO A 40 2.401 7.217 -2.455 1.00 0.00 O ATOM 557 CB PRO A 40 1.267 7.786 0.585 1.00 0.00 C ATOM 558 CG PRO A 40 1.810 6.459 0.987 1.00 0.00 C ATOM 559 CD PRO A 40 0.917 5.438 0.343 1.00 0.00 C ATOM 0 HA PRO A 40 -0.225 8.139 -1.000 1.00 0.00 H new ATOM 0 HB2 PRO A 40 2.049 8.546 0.575 1.00 0.00 H new ATOM 0 HB3 PRO A 40 0.501 8.126 1.282 1.00 0.00 H new ATOM 0 HG2 PRO A 40 2.841 6.342 0.654 1.00 0.00 H new ATOM 0 HG3 PRO A 40 1.811 6.349 2.071 1.00 0.00 H new ATOM 0 HD2 PRO A 40 1.457 4.521 0.109 1.00 0.00 H new ATOM 0 HD3 PRO A 40 0.086 5.162 0.993 1.00 0.00 H new ATOM 567 N SER A 41 1.706 9.331 -2.135 1.00 0.00 N ATOM 568 CA SER A 41 2.613 9.893 -3.129 1.00 0.00 C ATOM 569 C SER A 41 4.011 10.063 -2.542 1.00 0.00 C ATOM 570 O SER A 41 4.556 11.167 -2.516 1.00 0.00 O ATOM 571 CB SER A 41 2.085 11.238 -3.630 1.00 0.00 C ATOM 572 OG SER A 41 1.480 11.972 -2.580 1.00 0.00 O ATOM 0 H SER A 41 1.114 10.017 -1.668 1.00 0.00 H new ATOM 0 HA SER A 41 2.671 9.203 -3.971 1.00 0.00 H new ATOM 0 HB2 SER A 41 2.904 11.817 -4.058 1.00 0.00 H new ATOM 0 HB3 SER A 41 1.360 11.073 -4.427 1.00 0.00 H new ATOM 0 HG SER A 41 1.152 12.828 -2.926 1.00 0.00 H new ATOM 578 N TYR A 42 4.581 8.962 -2.065 1.00 0.00 N ATOM 579 CA TYR A 42 5.911 8.987 -1.470 1.00 0.00 C ATOM 580 C TYR A 42 6.856 8.020 -2.181 1.00 0.00 C ATOM 581 O TYR A 42 6.778 6.808 -1.982 1.00 0.00 O ATOM 582 CB TYR A 42 5.829 8.633 0.014 1.00 0.00 C ATOM 583 CG TYR A 42 5.688 9.839 0.909 1.00 0.00 C ATOM 584 CD1 TYR A 42 6.796 10.598 1.260 1.00 0.00 C ATOM 585 CD2 TYR A 42 4.447 10.222 1.400 1.00 0.00 C ATOM 586 CE1 TYR A 42 6.672 11.706 2.075 1.00 0.00 C ATOM 587 CE2 TYR A 42 4.313 11.327 2.215 1.00 0.00 C ATOM 588 CZ TYR A 42 5.429 12.067 2.551 1.00 0.00 C ATOM 589 OH TYR A 42 5.300 13.170 3.363 1.00 0.00 O ATOM 0 H TYR A 42 4.142 8.041 -2.079 1.00 0.00 H new ATOM 0 HA TYR A 42 6.309 9.996 -1.582 1.00 0.00 H new ATOM 0 HB2 TYR A 42 4.980 7.968 0.175 1.00 0.00 H new ATOM 0 HB3 TYR A 42 6.725 8.081 0.299 1.00 0.00 H new ATOM 0 HD1 TYR A 42 7.771 10.317 0.890 1.00 0.00 H new ATOM 0 HD2 TYR A 42 3.572 9.645 1.140 1.00 0.00 H new ATOM 0 HE1 TYR A 42 7.544 12.287 2.338 1.00 0.00 H new ATOM 0 HE2 TYR A 42 3.340 11.612 2.588 1.00 0.00 H new ATOM 0 HH TYR A 42 4.359 13.286 3.610 1.00 0.00 H new ATOM 599 N PRO A 43 7.770 8.544 -3.017 1.00 0.00 N ATOM 600 CA PRO A 43 8.734 7.716 -3.747 1.00 0.00 C ATOM 601 C PRO A 43 9.792 7.116 -2.826 1.00 0.00 C ATOM 602 O PRO A 43 10.434 6.123 -3.166 1.00 0.00 O ATOM 603 CB PRO A 43 9.374 8.701 -4.727 1.00 0.00 C ATOM 604 CG PRO A 43 9.239 10.028 -4.066 1.00 0.00 C ATOM 605 CD PRO A 43 7.941 9.980 -3.310 1.00 0.00 C ATOM 0 HA PRO A 43 8.259 6.862 -4.230 1.00 0.00 H new ATOM 0 HB2 PRO A 43 10.420 8.454 -4.911 1.00 0.00 H new ATOM 0 HB3 PRO A 43 8.868 8.685 -5.692 1.00 0.00 H new ATOM 0 HG2 PRO A 43 10.076 10.217 -3.394 1.00 0.00 H new ATOM 0 HG3 PRO A 43 9.233 10.832 -4.802 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.985 10.574 -2.397 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.115 10.370 -3.904 1.00 0.00 H new ATOM 613 N GLY A 44 9.969 7.728 -1.658 1.00 0.00 N ATOM 614 CA GLY A 44 10.950 7.243 -0.706 1.00 0.00 C ATOM 615 C GLY A 44 10.312 6.561 0.488 1.00 0.00 C ATOM 616 O GLY A 44 10.243 5.333 0.547 1.00 0.00 O ATOM 0 H GLY A 44 9.449 8.552 -1.355 1.00 0.00 H new ATOM 0 HA2 GLY A 44 11.620 6.543 -1.205 1.00 0.00 H new ATOM 0 HA3 GLY A 44 11.560 8.078 -0.361 1.00 0.00 H new ATOM 620 N ASN A 45 9.844 7.359 1.443 1.00 0.00 N ATOM 621 CA ASN A 45 9.209 6.827 2.643 1.00 0.00 C ATOM 622 C ASN A 45 10.184 5.966 3.439 1.00 0.00 C ATOM 623 O ASN A 45 10.332 4.772 3.175 1.00 0.00 O ATOM 624 CB ASN A 45 7.972 6.006 2.270 1.00 0.00 C ATOM 625 CG ASN A 45 6.830 6.206 3.247 1.00 0.00 C ATOM 626 OD1 ASN A 45 6.982 5.992 4.449 1.00 0.00 O ATOM 627 ND2 ASN A 45 5.677 6.617 2.732 1.00 0.00 N ATOM 0 H ASN A 45 9.893 8.377 1.409 1.00 0.00 H new ATOM 0 HA ASN A 45 8.904 7.668 3.265 1.00 0.00 H new ATOM 0 HB2 ASN A 45 7.643 6.284 1.269 1.00 0.00 H new ATOM 0 HB3 ASN A 45 8.237 4.949 2.236 1.00 0.00 H new ATOM 0 HD21 ASN A 45 4.872 6.768 3.340 1.00 0.00 H new ATOM 0 HD22 ASN A 45 5.597 6.782 1.729 1.00 0.00 H new ATOM 634 N GLY A 46 10.847 6.579 4.413 1.00 0.00 N ATOM 635 CA GLY A 46 11.800 5.854 5.233 1.00 0.00 C ATOM 636 C GLY A 46 12.291 6.670 6.412 1.00 0.00 C ATOM 637 O GLY A 46 12.187 6.182 7.557 1.00 0.00 O ATOM 638 OXT GLY A 46 12.780 7.798 6.191 1.00 0.00 O ATOM 0 H GLY A 46 10.742 7.566 4.650 1.00 0.00 H new ATOM 0 HA2 GLY A 46 11.337 4.937 5.598 1.00 0.00 H new ATOM 0 HA3 GLY A 46 12.651 5.559 4.620 1.00 0.00 H new TER 642 GLY A 46