USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 302 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 33 THR OG1 : rot 92:sc= 0.0774 USER MOD Set 1.2: A 36 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 28 SER OG : rot 180:sc= -0.0118 USER MOD Set 2.2: A 30 HIS : no HD1:sc= -0.183 K(o=-0.19,f=-0.79) USER MOD Single : A 1 ALA N :NH3+ 167:sc=-0.00281 (180deg=-0.208) USER MOD Single : A 2 MET CE :methyl -160:sc= -0.0214 (180deg=-0.501) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0584 USER MOD Single : A 6 THR OG1 : rot -67:sc= 0.383 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 160:sc= -0.0335 (180deg=-0.272) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 89:sc= -0.0914 USER MOD Single : A 21 THR OG1 : rot 46:sc= 0.118 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0.0336 USER MOD Single : A 26 SER OG : rot 38:sc= 1.27 USER MOD Single : A 29 SER OG : rot 180:sc= 0.0726 USER MOD Single : A 31 TYR OH : 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= -0.0496 X(o=-0.05,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 14.018 5.375 -0.463 1.00 0.00 N ATOM 2 CA ALA A 1 15.216 6.248 -0.564 1.00 0.00 C ATOM 3 C ALA A 1 14.816 7.708 -0.745 1.00 0.00 C ATOM 4 O ALA A 1 15.521 8.480 -1.394 1.00 0.00 O ATOM 5 CB ALA A 1 16.100 5.797 -1.718 1.00 0.00 C ATOM 0 H1 ALA A 1 14.304 4.380 -0.562 1.00 0.00 H new ATOM 0 H2 ALA A 1 13.564 5.514 0.462 1.00 0.00 H new ATOM 0 H3 ALA A 1 13.346 5.619 -1.219 1.00 0.00 H new ATOM 0 HA ALA A 1 15.777 6.163 0.367 1.00 0.00 H new ATOM 0 HB1 ALA A 1 16.974 6.445 -1.781 1.00 0.00 H new ATOM 0 HB2 ALA A 1 16.421 4.769 -1.550 1.00 0.00 H new ATOM 0 HB3 ALA A 1 15.538 5.854 -2.650 1.00 0.00 H new ATOM 13 N MET A 2 13.678 8.080 -0.166 1.00 0.00 N ATOM 14 CA MET A 2 13.183 9.449 -0.263 1.00 0.00 C ATOM 15 C MET A 2 12.901 9.825 -1.714 1.00 0.00 C ATOM 16 O MET A 2 13.524 9.296 -2.634 1.00 0.00 O ATOM 17 CB MET A 2 14.194 10.424 0.342 1.00 0.00 C ATOM 18 CG MET A 2 13.628 11.813 0.589 1.00 0.00 C ATOM 19 SD MET A 2 14.913 13.060 0.799 1.00 0.00 S ATOM 20 CE MET A 2 16.034 12.207 1.905 1.00 0.00 C ATOM 0 H MET A 2 13.082 7.453 0.375 1.00 0.00 H new ATOM 0 HA MET A 2 12.250 9.511 0.297 1.00 0.00 H new ATOM 0 HB2 MET A 2 14.559 10.017 1.285 1.00 0.00 H new ATOM 0 HB3 MET A 2 15.053 10.504 -0.325 1.00 0.00 H new ATOM 0 HG2 MET A 2 12.988 12.094 -0.247 1.00 0.00 H new ATOM 0 HG3 MET A 2 12.999 11.792 1.479 1.00 0.00 H new ATOM 0 HE1 MET A 2 16.674 12.933 2.406 1.00 0.00 H new ATOM 0 HE2 MET A 2 15.461 11.654 2.649 1.00 0.00 H new ATOM 0 HE3 MET A 2 16.651 11.513 1.334 1.00 0.00 H new ATOM 30 N ASP A 3 11.958 10.742 -1.910 1.00 0.00 N ATOM 31 CA ASP A 3 11.590 11.193 -3.249 1.00 0.00 C ATOM 32 C ASP A 3 10.898 10.079 -4.029 1.00 0.00 C ATOM 33 O ASP A 3 9.697 10.146 -4.291 1.00 0.00 O ATOM 34 CB ASP A 3 12.827 11.676 -4.011 1.00 0.00 C ATOM 35 CG ASP A 3 12.555 12.931 -4.817 1.00 0.00 C ATOM 36 OD1 ASP A 3 11.397 13.125 -5.243 1.00 0.00 O ATOM 37 OD2 ASP A 3 13.501 13.721 -5.023 1.00 0.00 O ATOM 0 H ASP A 3 11.434 11.188 -1.157 1.00 0.00 H new ATOM 0 HA ASP A 3 10.893 12.024 -3.144 1.00 0.00 H new ATOM 0 HB2 ASP A 3 13.634 11.869 -3.304 1.00 0.00 H new ATOM 0 HB3 ASP A 3 13.171 10.886 -4.679 1.00 0.00 H new ATOM 42 N CYS A 4 11.663 9.057 -4.398 1.00 0.00 N ATOM 43 CA CYS A 4 11.122 7.930 -5.148 1.00 0.00 C ATOM 44 C CYS A 4 10.040 7.212 -4.346 1.00 0.00 C ATOM 45 O CYS A 4 10.310 6.650 -3.285 1.00 0.00 O ATOM 46 CB CYS A 4 12.241 6.951 -5.515 1.00 0.00 C ATOM 47 SG CYS A 4 12.470 6.723 -7.309 1.00 0.00 S ATOM 0 H CYS A 4 12.659 8.986 -4.190 1.00 0.00 H new ATOM 0 HA CYS A 4 10.673 8.315 -6.063 1.00 0.00 H new ATOM 0 HB2 CYS A 4 13.176 7.306 -5.082 1.00 0.00 H new ATOM 0 HB3 CYS A 4 12.026 5.984 -5.061 1.00 0.00 H new ATOM 52 N THR A 5 8.816 7.234 -4.862 1.00 0.00 N ATOM 53 CA THR A 5 7.693 6.585 -4.194 1.00 0.00 C ATOM 54 C THR A 5 7.934 5.085 -4.059 1.00 0.00 C ATOM 55 O THR A 5 7.500 4.298 -4.899 1.00 0.00 O ATOM 56 CB THR A 5 6.398 6.837 -4.968 1.00 0.00 C ATOM 57 OG1 THR A 5 6.656 6.937 -6.358 1.00 0.00 O ATOM 58 CG2 THR A 5 5.682 8.100 -4.542 1.00 0.00 C ATOM 0 H THR A 5 8.576 7.694 -5.740 1.00 0.00 H new ATOM 0 HA THR A 5 7.600 7.012 -3.195 1.00 0.00 H new ATOM 0 HB THR A 5 5.758 5.983 -4.745 1.00 0.00 H new ATOM 0 HG1 THR A 5 5.816 7.096 -6.836 1.00 0.00 H new ATOM 0 HG21 THR A 5 4.772 8.219 -5.130 1.00 0.00 H new ATOM 0 HG22 THR A 5 5.425 8.033 -3.485 1.00 0.00 H new ATOM 0 HG23 THR A 5 6.333 8.959 -4.703 1.00 0.00 H new ATOM 66 N THR A 6 8.630 4.697 -2.995 1.00 0.00 N ATOM 67 CA THR A 6 8.929 3.291 -2.748 1.00 0.00 C ATOM 68 C THR A 6 8.379 2.849 -1.396 1.00 0.00 C ATOM 69 O THR A 6 8.543 3.543 -0.392 1.00 0.00 O ATOM 70 CB THR A 6 10.439 3.052 -2.799 1.00 0.00 C ATOM 71 OG1 THR A 6 11.128 4.038 -2.051 1.00 0.00 O ATOM 72 CG2 THR A 6 10.999 3.067 -4.205 1.00 0.00 C ATOM 0 H THR A 6 8.997 5.336 -2.290 1.00 0.00 H new ATOM 0 HA THR A 6 8.448 2.700 -3.528 1.00 0.00 H new ATOM 0 HB THR A 6 10.590 2.059 -2.376 1.00 0.00 H new ATOM 0 HG1 THR A 6 11.025 4.910 -2.486 1.00 0.00 H new ATOM 0 HG21 THR A 6 12.074 2.892 -4.170 1.00 0.00 H new ATOM 0 HG22 THR A 6 10.522 2.284 -4.795 1.00 0.00 H new ATOM 0 HG23 THR A 6 10.804 4.036 -4.664 1.00 0.00 H new ATOM 80 N GLY A 7 7.725 1.692 -1.376 1.00 0.00 N ATOM 81 CA GLY A 7 7.161 1.183 -0.140 1.00 0.00 C ATOM 82 C GLY A 7 6.409 -0.121 -0.335 1.00 0.00 C ATOM 83 O GLY A 7 6.500 -0.739 -1.396 1.00 0.00 O ATOM 0 H GLY A 7 7.576 1.099 -2.192 1.00 0.00 H new ATOM 0 HA2 GLY A 7 7.961 1.032 0.585 1.00 0.00 H new ATOM 0 HA3 GLY A 7 6.486 1.928 0.281 1.00 0.00 H new ATOM 87 N PRO A 8 5.654 -0.569 0.682 1.00 0.00 N ATOM 88 CA PRO A 8 4.886 -1.818 0.610 1.00 0.00 C ATOM 89 C PRO A 8 3.901 -1.832 -0.554 1.00 0.00 C ATOM 90 O PRO A 8 3.542 -2.894 -1.061 1.00 0.00 O ATOM 91 CB PRO A 8 4.133 -1.858 1.944 1.00 0.00 C ATOM 92 CG PRO A 8 4.914 -0.974 2.854 1.00 0.00 C ATOM 93 CD PRO A 8 5.493 0.103 1.983 1.00 0.00 C ATOM 0 HA PRO A 8 5.534 -2.679 0.445 1.00 0.00 H new ATOM 0 HB2 PRO A 8 3.109 -1.502 1.830 1.00 0.00 H new ATOM 0 HB3 PRO A 8 4.075 -2.874 2.334 1.00 0.00 H new ATOM 0 HG2 PRO A 8 4.276 -0.549 3.629 1.00 0.00 H new ATOM 0 HG3 PRO A 8 5.701 -1.532 3.360 1.00 0.00 H new ATOM 0 HD2 PRO A 8 4.829 0.964 1.912 1.00 0.00 H new ATOM 0 HD3 PRO A 8 6.445 0.466 2.370 1.00 0.00 H new ATOM 101 N CYS A 9 3.466 -0.648 -0.975 1.00 0.00 N ATOM 102 CA CYS A 9 2.520 -0.533 -2.079 1.00 0.00 C ATOM 103 C CYS A 9 3.249 -0.309 -3.400 1.00 0.00 C ATOM 104 O CYS A 9 2.991 -0.995 -4.389 1.00 0.00 O ATOM 105 CB CYS A 9 1.540 0.613 -1.822 1.00 0.00 C ATOM 106 SG CYS A 9 -0.173 0.256 -2.331 1.00 0.00 S ATOM 0 H CYS A 9 3.753 0.243 -0.569 1.00 0.00 H new ATOM 0 HA CYS A 9 1.964 -1.468 -2.146 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.549 0.853 -0.759 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.888 1.500 -2.352 1.00 0.00 H new ATOM 111 N CYS A 10 4.161 0.656 -3.406 1.00 0.00 N ATOM 112 CA CYS A 10 4.931 0.976 -4.601 1.00 0.00 C ATOM 113 C CYS A 10 5.867 -0.172 -4.966 1.00 0.00 C ATOM 114 O CYS A 10 6.263 -0.959 -4.106 1.00 0.00 O ATOM 115 CB CYS A 10 5.738 2.258 -4.386 1.00 0.00 C ATOM 116 SG CYS A 10 4.803 3.603 -3.586 1.00 0.00 S ATOM 0 H CYS A 10 4.385 1.232 -2.594 1.00 0.00 H new ATOM 0 HA CYS A 10 4.232 1.129 -5.424 1.00 0.00 H new ATOM 0 HB2 CYS A 10 6.612 2.026 -3.777 1.00 0.00 H new ATOM 0 HB3 CYS A 10 6.105 2.609 -5.350 1.00 0.00 H new ATOM 121 N ARG A 11 6.217 -0.264 -6.245 1.00 0.00 N ATOM 122 CA ARG A 11 7.107 -1.319 -6.717 1.00 0.00 C ATOM 123 C ARG A 11 8.567 -0.888 -6.611 1.00 0.00 C ATOM 124 O ARG A 11 9.264 -1.257 -5.666 1.00 0.00 O ATOM 125 CB ARG A 11 6.764 -1.700 -8.160 1.00 0.00 C ATOM 126 CG ARG A 11 7.605 -2.844 -8.703 1.00 0.00 C ATOM 127 CD ARG A 11 8.890 -2.340 -9.338 1.00 0.00 C ATOM 128 NE ARG A 11 9.246 -3.101 -10.533 1.00 0.00 N ATOM 129 CZ ARG A 11 8.548 -3.071 -11.666 1.00 0.00 C ATOM 130 NH1 ARG A 11 7.458 -2.319 -11.762 1.00 0.00 N ATOM 131 NH2 ARG A 11 8.941 -3.793 -12.706 1.00 0.00 N ATOM 0 H ARG A 11 5.899 0.377 -6.972 1.00 0.00 H new ATOM 0 HA ARG A 11 6.965 -2.194 -6.082 1.00 0.00 H new ATOM 0 HB2 ARG A 11 5.711 -1.977 -8.214 1.00 0.00 H new ATOM 0 HB3 ARG A 11 6.897 -0.827 -8.799 1.00 0.00 H new ATOM 0 HG2 ARG A 11 7.844 -3.536 -7.895 1.00 0.00 H new ATOM 0 HG3 ARG A 11 7.028 -3.402 -9.441 1.00 0.00 H new ATOM 0 HD2 ARG A 11 8.777 -1.288 -9.599 1.00 0.00 H new ATOM 0 HD3 ARG A 11 9.702 -2.403 -8.613 1.00 0.00 H new ATOM 0 HE ARG A 11 10.078 -3.690 -10.497 1.00 0.00 H new ATOM 0 HH11 ARG A 11 7.152 -1.761 -10.965 1.00 0.00 H new ATOM 0 HH12 ARG A 11 6.927 -2.300 -12.633 1.00 0.00 H new ATOM 0 HH21 ARG A 11 9.778 -4.372 -12.638 1.00 0.00 H new ATOM 0 HH22 ARG A 11 8.406 -3.770 -13.574 1.00 0.00 H new ATOM 145 N GLN A 12 9.024 -0.104 -7.580 1.00 0.00 N ATOM 146 CA GLN A 12 10.400 0.378 -7.588 1.00 0.00 C ATOM 147 C GLN A 12 10.443 1.887 -7.373 1.00 0.00 C ATOM 148 O GLN A 12 11.416 2.420 -6.840 1.00 0.00 O ATOM 149 CB GLN A 12 11.082 0.020 -8.910 1.00 0.00 C ATOM 150 CG GLN A 12 12.530 0.476 -8.992 1.00 0.00 C ATOM 151 CD GLN A 12 13.206 0.043 -10.278 1.00 0.00 C ATOM 152 OE1 GLN A 12 13.260 0.798 -11.249 1.00 0.00 O ATOM 153 NE2 GLN A 12 13.726 -1.178 -10.291 1.00 0.00 N ATOM 0 H GLN A 12 8.462 0.212 -8.370 1.00 0.00 H new ATOM 0 HA GLN A 12 10.935 -0.106 -6.771 1.00 0.00 H new ATOM 0 HB2 GLN A 12 11.042 -1.060 -9.049 1.00 0.00 H new ATOM 0 HB3 GLN A 12 10.522 0.468 -9.731 1.00 0.00 H new ATOM 0 HG2 GLN A 12 12.570 1.562 -8.913 1.00 0.00 H new ATOM 0 HG3 GLN A 12 13.082 0.074 -8.143 1.00 0.00 H new ATOM 0 HE21 GLN A 12 13.658 -1.770 -9.463 1.00 0.00 H new ATOM 0 HE22 GLN A 12 14.193 -1.524 -11.129 1.00 0.00 H new ATOM 162 N CYS A 13 9.377 2.566 -7.788 1.00 0.00 N ATOM 163 CA CYS A 13 9.283 4.016 -7.644 1.00 0.00 C ATOM 164 C CYS A 13 7.966 4.534 -8.215 1.00 0.00 C ATOM 165 O CYS A 13 7.920 5.601 -8.826 1.00 0.00 O ATOM 166 CB CYS A 13 10.458 4.703 -8.347 1.00 0.00 C ATOM 167 SG CYS A 13 10.581 6.490 -8.014 1.00 0.00 S ATOM 0 H CYS A 13 8.564 2.134 -8.228 1.00 0.00 H new ATOM 0 HA CYS A 13 9.319 4.250 -6.580 1.00 0.00 H new ATOM 0 HB2 CYS A 13 11.385 4.222 -8.036 1.00 0.00 H new ATOM 0 HB3 CYS A 13 10.364 4.550 -9.422 1.00 0.00 H new ATOM 172 N LYS A 14 6.897 3.770 -8.014 1.00 0.00 N ATOM 173 CA LYS A 14 5.581 4.153 -8.512 1.00 0.00 C ATOM 174 C LYS A 14 4.505 3.890 -7.464 1.00 0.00 C ATOM 175 O LYS A 14 4.454 2.814 -6.869 1.00 0.00 O ATOM 176 CB LYS A 14 5.256 3.389 -9.796 1.00 0.00 C ATOM 177 CG LYS A 14 4.388 4.172 -10.767 1.00 0.00 C ATOM 178 CD LYS A 14 2.949 4.255 -10.285 1.00 0.00 C ATOM 179 CE LYS A 14 1.994 4.547 -11.430 1.00 0.00 C ATOM 180 NZ LYS A 14 1.870 3.390 -12.360 1.00 0.00 N ATOM 0 H LYS A 14 6.916 2.883 -7.510 1.00 0.00 H new ATOM 0 HA LYS A 14 5.599 5.221 -8.728 1.00 0.00 H new ATOM 0 HB2 LYS A 14 6.187 3.117 -10.293 1.00 0.00 H new ATOM 0 HB3 LYS A 14 4.749 2.459 -9.537 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.791 5.178 -10.888 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.418 3.697 -11.748 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.670 3.316 -9.807 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.862 5.035 -9.529 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.012 4.797 -11.029 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.344 5.420 -11.981 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.993 3.480 -12.911 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.685 3.375 -13.006 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.846 2.506 -11.813 1.00 0.00 H new ATOM 194 N LEU A 15 3.648 4.880 -7.243 1.00 0.00 N ATOM 195 CA LEU A 15 2.572 4.756 -6.267 1.00 0.00 C ATOM 196 C LEU A 15 1.377 4.020 -6.864 1.00 0.00 C ATOM 197 O LEU A 15 0.768 4.484 -7.828 1.00 0.00 O ATOM 198 CB LEU A 15 2.144 6.140 -5.771 1.00 0.00 C ATOM 199 CG LEU A 15 1.985 6.264 -4.255 1.00 0.00 C ATOM 200 CD1 LEU A 15 1.583 7.681 -3.874 1.00 0.00 C ATOM 201 CD2 LEU A 15 0.962 5.261 -3.743 1.00 0.00 C ATOM 0 H LEU A 15 3.677 5.778 -7.727 1.00 0.00 H new ATOM 0 HA LEU A 15 2.944 4.176 -5.423 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.879 6.872 -6.105 1.00 0.00 H new ATOM 0 HB3 LEU A 15 1.197 6.401 -6.243 1.00 0.00 H new ATOM 0 HG LEU A 15 2.945 6.044 -3.789 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.475 7.750 -2.792 1.00 0.00 H new ATOM 0 HD12 LEU A 15 2.351 8.379 -4.207 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.635 7.931 -4.350 1.00 0.00 H new ATOM 0 HD21 LEU A 15 0.862 5.363 -2.662 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.001 5.450 -4.217 1.00 0.00 H new ATOM 0 HD23 LEU A 15 1.292 4.250 -3.983 1.00 0.00 H new ATOM 213 N LYS A 16 1.046 2.871 -6.284 1.00 0.00 N ATOM 214 CA LYS A 16 -0.077 2.070 -6.758 1.00 0.00 C ATOM 215 C LYS A 16 -1.376 2.872 -6.715 1.00 0.00 C ATOM 216 O LYS A 16 -1.505 3.819 -5.938 1.00 0.00 O ATOM 217 CB LYS A 16 -0.219 0.803 -5.912 1.00 0.00 C ATOM 218 CG LYS A 16 0.966 -0.141 -6.026 1.00 0.00 C ATOM 219 CD LYS A 16 1.122 -0.671 -7.442 1.00 0.00 C ATOM 220 CE LYS A 16 2.183 0.099 -8.211 1.00 0.00 C ATOM 221 NZ LYS A 16 2.803 -0.728 -9.282 1.00 0.00 N ATOM 0 H LYS A 16 1.540 2.474 -5.485 1.00 0.00 H new ATOM 0 HA LYS A 16 0.121 1.789 -7.792 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.348 1.086 -4.867 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.124 0.275 -6.213 1.00 0.00 H new ATOM 0 HG2 LYS A 16 1.877 0.379 -5.729 1.00 0.00 H new ATOM 0 HG3 LYS A 16 0.836 -0.975 -5.337 1.00 0.00 H new ATOM 0 HD2 LYS A 16 1.390 -1.727 -7.409 1.00 0.00 H new ATOM 0 HD3 LYS A 16 0.168 -0.600 -7.965 1.00 0.00 H new ATOM 0 HE2 LYS A 16 1.736 0.990 -8.653 1.00 0.00 H new ATOM 0 HE3 LYS A 16 2.956 0.439 -7.522 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 3.521 -0.166 -9.783 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 3.252 -1.565 -8.858 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 2.070 -1.031 -9.955 1.00 0.00 H new ATOM 235 N PRO A 17 -2.360 2.502 -7.553 1.00 0.00 N ATOM 236 CA PRO A 17 -3.653 3.192 -7.606 1.00 0.00 C ATOM 237 C PRO A 17 -4.477 2.976 -6.342 1.00 0.00 C ATOM 238 O PRO A 17 -4.436 1.904 -5.738 1.00 0.00 O ATOM 239 CB PRO A 17 -4.348 2.558 -8.813 1.00 0.00 C ATOM 240 CG PRO A 17 -3.715 1.217 -8.955 1.00 0.00 C ATOM 241 CD PRO A 17 -2.289 1.384 -8.511 1.00 0.00 C ATOM 0 HA PRO A 17 -3.534 4.272 -7.687 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.423 2.473 -8.651 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -4.207 3.159 -9.711 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -4.230 0.476 -8.344 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.764 0.869 -9.987 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -1.905 0.478 -8.043 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -1.631 1.614 -9.349 1.00 0.00 H new ATOM 249 N ALA A 18 -5.224 4.002 -5.948 1.00 0.00 N ATOM 250 CA ALA A 18 -6.058 3.926 -4.755 1.00 0.00 C ATOM 251 C ALA A 18 -7.060 2.781 -4.856 1.00 0.00 C ATOM 252 O ALA A 18 -7.629 2.532 -5.919 1.00 0.00 O ATOM 253 CB ALA A 18 -6.783 5.245 -4.534 1.00 0.00 C ATOM 0 H ALA A 18 -5.269 4.896 -6.438 1.00 0.00 H new ATOM 0 HA ALA A 18 -5.409 3.732 -3.901 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -7.402 5.174 -3.640 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -6.053 6.045 -4.408 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.414 5.462 -5.396 1.00 0.00 H new ATOM 259 N GLY A 19 -7.271 2.086 -3.743 1.00 0.00 N ATOM 260 CA GLY A 19 -8.204 0.975 -3.728 1.00 0.00 C ATOM 261 C GLY A 19 -7.505 -0.370 -3.761 1.00 0.00 C ATOM 262 O GLY A 19 -8.028 -1.362 -3.253 1.00 0.00 O ATOM 0 H GLY A 19 -6.812 2.273 -2.851 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.824 1.037 -2.833 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.873 1.055 -4.585 1.00 0.00 H new ATOM 266 N THR A 20 -6.319 -0.403 -4.360 1.00 0.00 N ATOM 267 CA THR A 20 -5.546 -1.636 -4.458 1.00 0.00 C ATOM 268 C THR A 20 -5.146 -2.138 -3.074 1.00 0.00 C ATOM 269 O THR A 20 -4.977 -1.352 -2.143 1.00 0.00 O ATOM 270 CB THR A 20 -4.298 -1.414 -5.313 1.00 0.00 C ATOM 271 OG1 THR A 20 -4.638 -0.805 -6.546 1.00 0.00 O ATOM 272 CG2 THR A 20 -3.550 -2.692 -5.624 1.00 0.00 C ATOM 0 H THR A 20 -5.872 0.410 -4.785 1.00 0.00 H new ATOM 0 HA THR A 20 -6.172 -2.392 -4.932 1.00 0.00 H new ATOM 0 HB THR A 20 -3.651 -0.769 -4.718 1.00 0.00 H new ATOM 0 HG1 THR A 20 -4.619 0.170 -6.446 1.00 0.00 H new ATOM 0 HG21 THR A 20 -2.676 -2.463 -6.233 1.00 0.00 H new ATOM 0 HG22 THR A 20 -3.231 -3.162 -4.694 1.00 0.00 H new ATOM 0 HG23 THR A 20 -4.204 -3.373 -6.169 1.00 0.00 H new ATOM 280 N THR A 21 -4.996 -3.453 -2.948 1.00 0.00 N ATOM 281 CA THR A 21 -4.615 -4.060 -1.678 1.00 0.00 C ATOM 282 C THR A 21 -3.110 -3.950 -1.452 1.00 0.00 C ATOM 283 O THR A 21 -2.320 -4.590 -2.146 1.00 0.00 O ATOM 284 CB THR A 21 -5.041 -5.528 -1.642 1.00 0.00 C ATOM 285 OG1 THR A 21 -4.724 -6.173 -2.863 1.00 0.00 O ATOM 286 CG2 THR A 21 -6.523 -5.715 -1.397 1.00 0.00 C ATOM 0 H THR A 21 -5.132 -4.118 -3.709 1.00 0.00 H new ATOM 0 HA THR A 21 -5.125 -3.521 -0.879 1.00 0.00 H new ATOM 0 HB THR A 21 -4.492 -5.967 -0.809 1.00 0.00 H new ATOM 0 HG1 THR A 21 -3.810 -5.939 -3.129 1.00 0.00 H new ATOM 0 HG21 THR A 21 -6.758 -6.779 -1.383 1.00 0.00 H new ATOM 0 HG22 THR A 21 -6.792 -5.272 -0.438 1.00 0.00 H new ATOM 0 HG23 THR A 21 -7.088 -5.229 -2.193 1.00 0.00 H new ATOM 294 N CYS A 22 -2.721 -3.135 -0.478 1.00 0.00 N ATOM 295 CA CYS A 22 -1.311 -2.941 -0.160 1.00 0.00 C ATOM 296 C CYS A 22 -0.660 -4.258 0.251 1.00 0.00 C ATOM 297 O CYS A 22 0.527 -4.477 0.009 1.00 0.00 O ATOM 298 CB CYS A 22 -1.156 -1.910 0.960 1.00 0.00 C ATOM 299 SG CYS A 22 0.538 -1.265 1.146 1.00 0.00 S ATOM 0 H CYS A 22 -3.362 -2.598 0.105 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.810 -2.572 -1.055 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.832 -1.077 0.768 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.467 -2.362 1.902 1.00 0.00 H new ATOM 304 N TRP A 23 -1.445 -5.131 0.874 1.00 0.00 N ATOM 305 CA TRP A 23 -0.945 -6.426 1.319 1.00 0.00 C ATOM 306 C TRP A 23 -2.094 -7.342 1.727 1.00 0.00 C ATOM 307 O TRP A 23 -2.434 -7.441 2.905 1.00 0.00 O ATOM 308 CB TRP A 23 0.021 -6.248 2.492 1.00 0.00 C ATOM 309 CG TRP A 23 0.982 -7.387 2.648 1.00 0.00 C ATOM 310 CD1 TRP A 23 2.002 -7.720 1.804 1.00 0.00 C ATOM 311 CD2 TRP A 23 1.012 -8.344 3.713 1.00 0.00 C ATOM 312 NE1 TRP A 23 2.665 -8.826 2.279 1.00 0.00 N ATOM 313 CE2 TRP A 23 2.077 -9.228 3.450 1.00 0.00 C ATOM 314 CE3 TRP A 23 0.244 -8.540 4.864 1.00 0.00 C ATOM 315 CZ2 TRP A 23 2.390 -10.289 4.295 1.00 0.00 C ATOM 316 CZ3 TRP A 23 0.556 -9.593 5.702 1.00 0.00 C ATOM 317 CH2 TRP A 23 1.621 -10.456 5.414 1.00 0.00 C ATOM 0 H TRP A 23 -2.430 -4.965 1.082 1.00 0.00 H new ATOM 0 HA TRP A 23 -0.414 -6.887 0.486 1.00 0.00 H new ATOM 0 HB2 TRP A 23 0.583 -5.324 2.354 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -0.553 -6.137 3.412 1.00 0.00 H new ATOM 0 HD1 TRP A 23 2.251 -7.191 0.896 1.00 0.00 H new ATOM 0 HE1 TRP A 23 3.465 -9.275 1.833 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -0.579 -7.880 5.094 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 3.210 -10.956 4.075 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -0.031 -9.754 6.594 1.00 0.00 H new ATOM 0 HH2 TRP A 23 1.840 -11.270 6.089 1.00 0.00 H new ATOM 328 N ARG A 24 -2.688 -8.011 0.744 1.00 0.00 N ATOM 329 CA ARG A 24 -3.800 -8.919 1.000 1.00 0.00 C ATOM 330 C ARG A 24 -3.362 -10.372 0.842 1.00 0.00 C ATOM 331 O ARG A 24 -3.049 -10.820 -0.260 1.00 0.00 O ATOM 332 CB ARG A 24 -4.961 -8.619 0.051 1.00 0.00 C ATOM 333 CG ARG A 24 -6.180 -9.497 0.283 1.00 0.00 C ATOM 334 CD ARG A 24 -7.067 -9.555 -0.950 1.00 0.00 C ATOM 335 NE ARG A 24 -7.932 -8.383 -1.058 1.00 0.00 N ATOM 336 CZ ARG A 24 -8.753 -8.159 -2.082 1.00 0.00 C ATOM 337 NH1 ARG A 24 -8.823 -9.024 -3.086 1.00 0.00 N ATOM 338 NH2 ARG A 24 -9.505 -7.067 -2.102 1.00 0.00 N ATOM 0 H ARG A 24 -2.418 -7.941 -0.237 1.00 0.00 H new ATOM 0 HA ARG A 24 -4.132 -8.767 2.027 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -5.250 -7.574 0.163 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -4.622 -8.748 -0.977 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -5.859 -10.504 0.549 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -6.752 -9.111 1.127 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -6.444 -9.629 -1.841 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -7.680 -10.456 -0.914 1.00 0.00 H new ATOM 0 HE ARG A 24 -7.906 -7.696 -0.305 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -8.246 -9.865 -3.076 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -9.454 -8.848 -3.868 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -9.454 -6.399 -1.333 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -10.134 -6.895 -2.886 1.00 0.00 H new ATOM 352 N THR A 25 -3.344 -11.103 1.952 1.00 0.00 N ATOM 353 CA THR A 25 -2.945 -12.505 1.937 1.00 0.00 C ATOM 354 C THR A 25 -4.166 -13.418 1.905 1.00 0.00 C ATOM 355 O THR A 25 -4.152 -14.469 1.264 1.00 0.00 O ATOM 356 CB THR A 25 -2.086 -12.827 3.161 1.00 0.00 C ATOM 357 OG1 THR A 25 -2.580 -12.161 4.309 1.00 0.00 O ATOM 358 CG2 THR A 25 -0.634 -12.434 2.992 1.00 0.00 C ATOM 0 H THR A 25 -3.601 -10.747 2.873 1.00 0.00 H new ATOM 0 HA THR A 25 -2.359 -12.679 1.035 1.00 0.00 H new ATOM 0 HB THR A 25 -2.142 -13.909 3.277 1.00 0.00 H new ATOM 0 HG1 THR A 25 -2.019 -12.381 5.082 1.00 0.00 H new ATOM 0 HG21 THR A 25 -0.080 -12.690 3.896 1.00 0.00 H new ATOM 0 HG22 THR A 25 -0.209 -12.969 2.143 1.00 0.00 H new ATOM 0 HG23 THR A 25 -0.566 -11.360 2.816 1.00 0.00 H new ATOM 366 N SER A 26 -5.221 -13.008 2.601 1.00 0.00 N ATOM 367 CA SER A 26 -6.453 -13.788 2.653 1.00 0.00 C ATOM 368 C SER A 26 -7.513 -13.076 3.487 1.00 0.00 C ATOM 369 O SER A 26 -8.694 -13.078 3.142 1.00 0.00 O ATOM 370 CB SER A 26 -6.180 -15.177 3.232 1.00 0.00 C ATOM 371 OG SER A 26 -5.889 -16.110 2.206 1.00 0.00 O ATOM 0 H SER A 26 -5.248 -12.140 3.137 1.00 0.00 H new ATOM 0 HA SER A 26 -6.828 -13.895 1.635 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.343 -15.126 3.929 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.047 -15.515 3.799 1.00 0.00 H new ATOM 0 HG SER A 26 -5.358 -15.673 1.508 1.00 0.00 H new ATOM 377 N VAL A 27 -7.080 -12.469 4.586 1.00 0.00 N ATOM 378 CA VAL A 27 -7.990 -11.753 5.472 1.00 0.00 C ATOM 379 C VAL A 27 -7.567 -10.298 5.637 1.00 0.00 C ATOM 380 O VAL A 27 -8.402 -9.394 5.646 1.00 0.00 O ATOM 381 CB VAL A 27 -8.060 -12.415 6.861 1.00 0.00 C ATOM 382 CG1 VAL A 27 -9.157 -11.781 7.702 1.00 0.00 C ATOM 383 CG2 VAL A 27 -8.280 -13.914 6.727 1.00 0.00 C ATOM 0 H VAL A 27 -6.105 -12.458 4.885 1.00 0.00 H new ATOM 0 HA VAL A 27 -8.976 -11.792 5.009 1.00 0.00 H new ATOM 0 HB VAL A 27 -7.108 -12.254 7.368 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -9.190 -12.262 8.679 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -8.951 -10.718 7.828 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -10.117 -11.907 7.202 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -8.327 -14.365 7.718 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -9.216 -14.099 6.200 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -7.455 -14.354 6.167 1.00 0.00 H new ATOM 387 N SER A 28 -6.264 -10.080 5.768 1.00 0.00 N ATOM 388 CA SER A 28 -5.726 -8.735 5.934 1.00 0.00 C ATOM 389 C SER A 28 -5.743 -7.975 4.611 1.00 0.00 C ATOM 390 O SER A 28 -4.709 -7.813 3.963 1.00 0.00 O ATOM 391 CB SER A 28 -4.299 -8.798 6.482 1.00 0.00 C ATOM 392 OG SER A 28 -3.774 -7.498 6.691 1.00 0.00 O ATOM 0 H SER A 28 -5.560 -10.818 5.762 1.00 0.00 H new ATOM 0 HA SER A 28 -6.357 -8.203 6.646 1.00 0.00 H new ATOM 0 HB2 SER A 28 -4.291 -9.352 7.421 1.00 0.00 H new ATOM 0 HB3 SER A 28 -3.662 -9.343 5.785 1.00 0.00 H new ATOM 0 HG SER A 28 -2.862 -7.566 7.042 1.00 0.00 H new ATOM 398 N SER A 29 -6.925 -7.511 4.217 1.00 0.00 N ATOM 399 CA SER A 29 -7.077 -6.768 2.971 1.00 0.00 C ATOM 400 C SER A 29 -6.943 -5.268 3.213 1.00 0.00 C ATOM 401 O SER A 29 -7.900 -4.606 3.614 1.00 0.00 O ATOM 402 CB SER A 29 -8.433 -7.074 2.333 1.00 0.00 C ATOM 403 OG SER A 29 -9.410 -7.355 3.320 1.00 0.00 O ATOM 0 H SER A 29 -7.790 -7.636 4.742 1.00 0.00 H new ATOM 0 HA SER A 29 -6.284 -7.081 2.291 1.00 0.00 H new ATOM 0 HB2 SER A 29 -8.755 -6.225 1.730 1.00 0.00 H new ATOM 0 HB3 SER A 29 -8.337 -7.925 1.659 1.00 0.00 H new ATOM 0 HG SER A 29 -10.268 -7.546 2.886 1.00 0.00 H new ATOM 409 N HIS A 30 -5.749 -4.739 2.965 1.00 0.00 N ATOM 410 CA HIS A 30 -5.490 -3.317 3.156 1.00 0.00 C ATOM 411 C HIS A 30 -5.908 -2.518 1.926 1.00 0.00 C ATOM 412 O HIS A 30 -6.420 -3.076 0.955 1.00 0.00 O ATOM 413 CB HIS A 30 -4.007 -3.082 3.450 1.00 0.00 C ATOM 414 CG HIS A 30 -3.585 -3.551 4.808 1.00 0.00 C ATOM 415 ND1 HIS A 30 -2.780 -2.807 5.645 1.00 0.00 N ATOM 416 CD2 HIS A 30 -3.862 -4.696 5.476 1.00 0.00 C ATOM 417 CE1 HIS A 30 -2.580 -3.474 6.768 1.00 0.00 C ATOM 418 NE2 HIS A 30 -3.226 -4.623 6.691 1.00 0.00 N ATOM 0 H HIS A 30 -4.947 -5.273 2.632 1.00 0.00 H new ATOM 0 HA HIS A 30 -6.081 -2.977 4.007 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.410 -3.594 2.696 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -3.791 -2.018 3.359 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -4.470 -5.514 5.120 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -1.989 -3.137 7.606 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -3.249 -5.340 7.416 1.00 0.00 H new ATOM 427 N TYR A 31 -5.686 -1.208 1.973 1.00 0.00 N ATOM 428 CA TYR A 31 -6.040 -0.332 0.862 1.00 0.00 C ATOM 429 C TYR A 31 -5.005 0.775 0.691 1.00 0.00 C ATOM 430 O TYR A 31 -4.694 1.499 1.637 1.00 0.00 O ATOM 431 CB TYR A 31 -7.424 0.278 1.088 1.00 0.00 C ATOM 432 CG TYR A 31 -8.561 -0.691 0.853 1.00 0.00 C ATOM 433 CD1 TYR A 31 -8.602 -1.477 -0.292 1.00 0.00 C ATOM 434 CD2 TYR A 31 -9.592 -0.820 1.775 1.00 0.00 C ATOM 435 CE1 TYR A 31 -9.639 -2.364 -0.510 1.00 0.00 C ATOM 436 CE2 TYR A 31 -10.632 -1.705 1.564 1.00 0.00 C ATOM 437 CZ TYR A 31 -10.651 -2.474 0.420 1.00 0.00 C ATOM 438 OH TYR A 31 -11.685 -3.357 0.206 1.00 0.00 O ATOM 0 H TYR A 31 -5.263 -0.730 2.768 1.00 0.00 H new ATOM 0 HA TYR A 31 -6.059 -0.931 -0.049 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -7.483 0.653 2.110 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -7.546 1.135 0.426 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -7.811 -1.393 -1.023 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -9.581 -0.218 2.672 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -9.657 -2.968 -1.405 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -11.426 -1.794 2.291 1.00 0.00 H new ATOM 0 HH TYR A 31 -12.314 -3.313 0.956 1.00 0.00 H new ATOM 448 N CYS A 32 -4.475 0.900 -0.521 1.00 0.00 N ATOM 449 CA CYS A 32 -3.475 1.919 -0.817 1.00 0.00 C ATOM 450 C CYS A 32 -4.089 3.314 -0.768 1.00 0.00 C ATOM 451 O CYS A 32 -5.275 3.492 -1.048 1.00 0.00 O ATOM 452 CB CYS A 32 -2.853 1.670 -2.192 1.00 0.00 C ATOM 453 SG CYS A 32 -1.079 2.072 -2.290 1.00 0.00 S ATOM 0 H CYS A 32 -4.721 0.308 -1.314 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.695 1.858 -0.058 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.992 0.622 -2.457 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -3.390 2.261 -2.934 1.00 0.00 H new ATOM 458 N THR A 33 -3.275 4.302 -0.411 1.00 0.00 N ATOM 459 CA THR A 33 -3.738 5.682 -0.326 1.00 0.00 C ATOM 460 C THR A 33 -3.878 6.295 -1.716 1.00 0.00 C ATOM 461 O THR A 33 -4.972 6.677 -2.129 1.00 0.00 O ATOM 462 CB THR A 33 -2.772 6.515 0.517 1.00 0.00 C ATOM 463 OG1 THR A 33 -1.436 6.089 0.317 1.00 0.00 O ATOM 464 CG2 THR A 33 -3.059 6.444 2.001 1.00 0.00 C ATOM 0 H THR A 33 -2.291 4.172 -0.176 1.00 0.00 H new ATOM 0 HA THR A 33 -4.718 5.682 0.152 1.00 0.00 H new ATOM 0 HB THR A 33 -2.912 7.544 0.185 1.00 0.00 H new ATOM 0 HG1 THR A 33 -1.030 6.613 -0.405 1.00 0.00 H new ATOM 0 HG21 THR A 33 -2.337 7.057 2.541 1.00 0.00 H new ATOM 0 HG22 THR A 33 -4.066 6.813 2.195 1.00 0.00 H new ATOM 0 HG23 THR A 33 -2.981 5.410 2.338 1.00 0.00 H new ATOM 472 N GLY A 34 -2.761 6.387 -2.432 1.00 0.00 N ATOM 473 CA GLY A 34 -2.781 6.955 -3.767 1.00 0.00 C ATOM 474 C GLY A 34 -1.921 8.199 -3.882 1.00 0.00 C ATOM 475 O GLY A 34 -1.414 8.514 -4.958 1.00 0.00 O ATOM 0 H GLY A 34 -1.843 6.078 -2.111 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -2.432 6.209 -4.481 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -3.808 7.201 -4.038 1.00 0.00 H new ATOM 479 N ARG A 35 -1.757 8.907 -2.769 1.00 0.00 N ATOM 480 CA ARG A 35 -0.953 10.124 -2.750 1.00 0.00 C ATOM 481 C ARG A 35 0.427 9.856 -2.157 1.00 0.00 C ATOM 482 O ARG A 35 1.410 10.491 -2.536 1.00 0.00 O ATOM 483 CB ARG A 35 -1.662 11.216 -1.947 1.00 0.00 C ATOM 484 CG ARG A 35 -1.464 12.613 -2.512 1.00 0.00 C ATOM 485 CD ARG A 35 -2.676 13.494 -2.258 1.00 0.00 C ATOM 486 NE ARG A 35 -2.936 14.402 -3.373 1.00 0.00 N ATOM 487 CZ ARG A 35 -3.376 14.005 -4.565 1.00 0.00 C ATOM 488 NH1 ARG A 35 -3.605 12.719 -4.801 1.00 0.00 N ATOM 489 NH2 ARG A 35 -3.587 14.896 -5.524 1.00 0.00 N ATOM 0 H ARG A 35 -2.170 8.659 -1.870 1.00 0.00 H new ATOM 0 HA ARG A 35 -0.827 10.462 -3.779 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -2.729 10.995 -1.912 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -1.298 11.194 -0.920 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -0.582 13.067 -2.061 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -1.277 12.550 -3.584 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -3.551 12.867 -2.090 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -2.519 14.073 -1.348 1.00 0.00 H new ATOM 0 HE ARG A 35 -2.771 15.398 -3.230 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -3.444 12.029 -4.067 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -3.942 12.421 -5.716 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -3.412 15.885 -5.348 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -3.924 14.592 -6.437 1.00 0.00 H new ATOM 503 N SER A 36 0.491 8.911 -1.224 1.00 0.00 N ATOM 504 CA SER A 36 1.750 8.559 -0.578 1.00 0.00 C ATOM 505 C SER A 36 2.009 7.059 -0.670 1.00 0.00 C ATOM 506 O SER A 36 1.147 6.296 -1.109 1.00 0.00 O ATOM 507 CB SER A 36 1.735 8.996 0.888 1.00 0.00 C ATOM 508 OG SER A 36 0.493 8.693 1.498 1.00 0.00 O ATOM 0 H SER A 36 -0.314 8.376 -0.899 1.00 0.00 H new ATOM 0 HA SER A 36 2.554 9.081 -1.098 1.00 0.00 H new ATOM 0 HB2 SER A 36 2.540 8.497 1.428 1.00 0.00 H new ATOM 0 HB3 SER A 36 1.924 10.068 0.953 1.00 0.00 H new ATOM 0 HG SER A 36 0.510 8.981 2.435 1.00 0.00 H new ATOM 514 N CYS A 37 3.200 6.642 -0.253 1.00 0.00 N ATOM 515 CA CYS A 37 3.572 5.232 -0.288 1.00 0.00 C ATOM 516 C CYS A 37 3.576 4.630 1.115 1.00 0.00 C ATOM 517 O CYS A 37 4.182 3.584 1.349 1.00 0.00 O ATOM 518 CB CYS A 37 4.950 5.065 -0.929 1.00 0.00 C ATOM 519 SG CYS A 37 5.255 3.406 -1.617 1.00 0.00 S ATOM 0 H CYS A 37 3.924 7.260 0.113 1.00 0.00 H new ATOM 0 HA CYS A 37 2.830 4.703 -0.886 1.00 0.00 H new ATOM 0 HB2 CYS A 37 5.061 5.802 -1.724 1.00 0.00 H new ATOM 0 HB3 CYS A 37 5.714 5.283 -0.183 1.00 0.00 H new ATOM 524 N GLU A 38 2.899 5.296 2.047 1.00 0.00 N ATOM 525 CA GLU A 38 2.829 4.822 3.424 1.00 0.00 C ATOM 526 C GLU A 38 1.668 3.850 3.607 1.00 0.00 C ATOM 527 O GLU A 38 0.540 4.131 3.200 1.00 0.00 O ATOM 528 CB GLU A 38 2.677 6.003 4.385 1.00 0.00 C ATOM 529 CG GLU A 38 4.001 6.625 4.799 1.00 0.00 C ATOM 530 CD GLU A 38 3.927 7.307 6.151 1.00 0.00 C ATOM 531 OE1 GLU A 38 3.928 8.556 6.186 1.00 0.00 O ATOM 532 OE2 GLU A 38 3.867 6.593 7.174 1.00 0.00 O ATOM 0 H GLU A 38 2.392 6.164 1.873 1.00 0.00 H new ATOM 0 HA GLU A 38 3.757 4.297 3.648 1.00 0.00 H new ATOM 0 HB2 GLU A 38 2.058 6.767 3.914 1.00 0.00 H new ATOM 0 HB3 GLU A 38 2.147 5.669 5.277 1.00 0.00 H new ATOM 0 HG2 GLU A 38 4.768 5.851 4.828 1.00 0.00 H new ATOM 0 HG3 GLU A 38 4.308 7.351 4.046 1.00 0.00 H new ATOM 539 N CYS A 39 1.951 2.706 4.221 1.00 0.00 N ATOM 540 CA CYS A 39 0.930 1.692 4.458 1.00 0.00 C ATOM 541 C CYS A 39 0.932 1.248 5.919 1.00 0.00 C ATOM 542 O CYS A 39 1.602 0.281 6.281 1.00 0.00 O ATOM 543 CB CYS A 39 1.158 0.486 3.545 1.00 0.00 C ATOM 544 SG CYS A 39 0.268 0.576 1.958 1.00 0.00 S ATOM 0 H CYS A 39 2.879 2.458 4.564 1.00 0.00 H new ATOM 0 HA CYS A 39 -0.042 2.131 4.232 1.00 0.00 H new ATOM 0 HB2 CYS A 39 2.225 0.391 3.346 1.00 0.00 H new ATOM 0 HB3 CYS A 39 0.850 -0.418 4.071 1.00 0.00 H new ATOM 549 N PRO A 40 0.178 1.951 6.781 1.00 0.00 N ATOM 550 CA PRO A 40 0.096 1.623 8.208 1.00 0.00 C ATOM 551 C PRO A 40 -0.641 0.312 8.459 1.00 0.00 C ATOM 552 O PRO A 40 -1.128 -0.327 7.526 1.00 0.00 O ATOM 553 CB PRO A 40 -0.686 2.798 8.800 1.00 0.00 C ATOM 554 CG PRO A 40 -1.489 3.330 7.665 1.00 0.00 C ATOM 555 CD PRO A 40 -0.654 3.119 6.433 1.00 0.00 C ATOM 0 HA PRO A 40 1.082 1.485 8.651 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -1.327 2.474 9.620 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -0.015 3.558 9.201 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -2.443 2.809 7.584 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -1.714 4.387 7.808 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -1.272 2.925 5.557 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -0.044 3.994 6.206 1.00 0.00 H new ATOM 563 N SER A 41 -0.718 -0.084 9.725 1.00 0.00 N ATOM 564 CA SER A 41 -1.395 -1.320 10.100 1.00 0.00 C ATOM 565 C SER A 41 -2.843 -1.048 10.499 1.00 0.00 C ATOM 566 O SER A 41 -3.328 -1.561 11.507 1.00 0.00 O ATOM 567 CB SER A 41 -0.654 -2.002 11.252 1.00 0.00 C ATOM 568 OG SER A 41 0.740 -1.762 11.175 1.00 0.00 O ATOM 0 H SER A 41 -0.320 0.433 10.509 1.00 0.00 H new ATOM 0 HA SER A 41 -1.395 -1.983 9.235 1.00 0.00 H new ATOM 0 HB2 SER A 41 -1.037 -1.634 12.204 1.00 0.00 H new ATOM 0 HB3 SER A 41 -0.843 -3.075 11.226 1.00 0.00 H new ATOM 0 HG SER A 41 1.190 -2.207 11.923 1.00 0.00 H new ATOM 574 N TYR A 42 -3.529 -0.237 9.699 1.00 0.00 N ATOM 575 CA TYR A 42 -4.922 0.104 9.968 1.00 0.00 C ATOM 576 C TYR A 42 -5.819 -0.323 8.809 1.00 0.00 C ATOM 577 O TYR A 42 -6.181 0.492 7.960 1.00 0.00 O ATOM 578 CB TYR A 42 -5.063 1.607 10.210 1.00 0.00 C ATOM 579 CG TYR A 42 -4.923 2.003 11.663 1.00 0.00 C ATOM 580 CD1 TYR A 42 -3.903 2.851 12.076 1.00 0.00 C ATOM 581 CD2 TYR A 42 -5.810 1.528 12.620 1.00 0.00 C ATOM 582 CE1 TYR A 42 -3.771 3.214 13.403 1.00 0.00 C ATOM 583 CE2 TYR A 42 -5.686 1.888 13.949 1.00 0.00 C ATOM 584 CZ TYR A 42 -4.665 2.730 14.335 1.00 0.00 C ATOM 585 OH TYR A 42 -4.538 3.090 15.657 1.00 0.00 O ATOM 0 H TYR A 42 -3.143 0.196 8.860 1.00 0.00 H new ATOM 0 HA TYR A 42 -5.236 -0.432 10.864 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -4.309 2.133 9.625 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -6.036 1.935 9.845 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -3.202 3.233 11.348 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -6.610 0.867 12.321 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -2.972 3.873 13.709 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -6.385 1.512 14.681 1.00 0.00 H new ATOM 0 HH TYR A 42 -5.248 2.664 16.182 1.00 0.00 H new ATOM 595 N PRO A 43 -6.192 -1.614 8.758 1.00 0.00 N ATOM 596 CA PRO A 43 -7.052 -2.146 7.696 1.00 0.00 C ATOM 597 C PRO A 43 -8.484 -1.634 7.800 1.00 0.00 C ATOM 598 O PRO A 43 -9.348 -2.288 8.385 1.00 0.00 O ATOM 599 CB PRO A 43 -7.007 -3.658 7.926 1.00 0.00 C ATOM 600 CG PRO A 43 -6.694 -3.812 9.374 1.00 0.00 C ATOM 601 CD PRO A 43 -5.805 -2.653 9.731 1.00 0.00 C ATOM 0 HA PRO A 43 -6.712 -1.842 6.706 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -7.959 -4.125 7.675 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -6.247 -4.131 7.304 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -7.605 -3.804 9.973 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -6.194 -4.761 9.566 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -5.967 -2.323 10.757 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -4.750 -2.913 9.643 1.00 0.00 H new ATOM 609 N GLY A 44 -8.730 -0.459 7.228 1.00 0.00 N ATOM 610 CA GLY A 44 -10.060 0.121 7.267 1.00 0.00 C ATOM 611 C GLY A 44 -10.549 0.355 8.683 1.00 0.00 C ATOM 612 O GLY A 44 -11.749 0.291 8.950 1.00 0.00 O ATOM 0 H GLY A 44 -8.032 0.101 6.739 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -10.056 1.067 6.726 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -10.756 -0.539 6.750 1.00 0.00 H new ATOM 616 N ASN A 45 -9.617 0.626 9.592 1.00 0.00 N ATOM 617 CA ASN A 45 -9.955 0.871 10.990 1.00 0.00 C ATOM 618 C ASN A 45 -10.561 -0.375 11.631 1.00 0.00 C ATOM 619 O ASN A 45 -9.883 -1.103 12.356 1.00 0.00 O ATOM 620 CB ASN A 45 -10.929 2.048 11.105 1.00 0.00 C ATOM 621 CG ASN A 45 -10.219 3.361 11.370 1.00 0.00 C ATOM 622 OD1 ASN A 45 -10.592 4.110 12.273 1.00 0.00 O ATOM 623 ND2 ASN A 45 -9.190 3.647 10.581 1.00 0.00 N ATOM 0 H ASN A 45 -8.620 0.682 9.385 1.00 0.00 H new ATOM 0 HA ASN A 45 -9.036 1.119 11.521 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -11.507 2.130 10.184 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -11.638 1.852 11.910 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -8.674 4.517 10.711 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -8.916 2.997 9.845 1.00 0.00 H new ATOM 630 N GLY A 46 -11.840 -0.614 11.361 1.00 0.00 N ATOM 631 CA GLY A 46 -12.512 -1.772 11.920 1.00 0.00 C ATOM 632 C GLY A 46 -13.381 -1.419 13.112 1.00 0.00 C ATOM 633 O GLY A 46 -13.498 -2.258 14.030 1.00 0.00 O ATOM 634 OXT GLY A 46 -13.943 -0.305 13.127 1.00 0.00 O ATOM 0 H GLY A 46 -12.423 -0.026 10.765 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -13.128 -2.237 11.150 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -11.768 -2.509 12.222 1.00 0.00 H new TER 638 GLY A 46