USER MOD reduce.3.24.130724 H: found=0, std=0, add=299, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 299 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.34 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -0.154 K(o=-0.15,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 100:sc= 0.0464 USER MOD Single : A 21 THR OG1 : rot -78:sc= 0.306 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 133:sc= 0.889 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 7:sc= 1.12 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 HIS : no HE2:sc= -3.24 K(o=-3.2,f=-3.8!) 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 170:sc= 0 USER MOD Single : A 41 SER OG : rot -52:sc=0.000502 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 15.609 9.477 7.814 1.00 0.00 N ATOM 2 CA ALA A 1 14.205 9.008 7.684 1.00 0.00 C ATOM 3 C ALA A 1 13.457 9.810 6.624 1.00 0.00 C ATOM 4 O ALA A 1 12.687 10.715 6.946 1.00 0.00 O ATOM 5 CB ALA A 1 13.490 9.107 9.023 1.00 0.00 C ATOM 0 H1 ALA A 1 16.097 8.916 8.541 1.00 0.00 H new ATOM 0 H2 ALA A 1 16.098 9.364 6.903 1.00 0.00 H new ATOM 0 H3 ALA A 1 15.616 10.480 8.089 1.00 0.00 H new ATOM 0 HA ALA A 1 14.223 7.964 7.370 1.00 0.00 H new ATOM 0 HB1 ALA A 1 12.462 8.760 8.913 1.00 0.00 H new ATOM 0 HB2 ALA A 1 14.005 8.488 9.757 1.00 0.00 H new ATOM 0 HB3 ALA A 1 13.489 10.144 9.359 1.00 0.00 H new ATOM 13 N MET A 2 13.689 9.472 5.360 1.00 0.00 N ATOM 14 CA MET A 2 13.036 10.161 4.253 1.00 0.00 C ATOM 15 C MET A 2 13.078 9.315 2.985 1.00 0.00 C ATOM 16 O MET A 2 13.143 9.844 1.875 1.00 0.00 O ATOM 17 CB MET A 2 13.706 11.513 4.001 1.00 0.00 C ATOM 18 CG MET A 2 12.735 12.602 3.572 1.00 0.00 C ATOM 19 SD MET A 2 12.622 12.764 1.780 1.00 0.00 S ATOM 20 CE MET A 2 13.819 14.062 1.481 1.00 0.00 C ATOM 0 H MET A 2 14.324 8.726 5.077 1.00 0.00 H new ATOM 0 HA MET A 2 11.993 10.325 4.524 1.00 0.00 H new ATOM 0 HB2 MET A 2 14.217 11.831 4.910 1.00 0.00 H new ATOM 0 HB3 MET A 2 14.468 11.394 3.231 1.00 0.00 H new ATOM 0 HG2 MET A 2 11.747 12.382 3.976 1.00 0.00 H new ATOM 0 HG3 MET A 2 13.050 13.554 4.000 1.00 0.00 H new ATOM 0 HE1 MET A 2 13.864 14.276 0.413 1.00 0.00 H new ATOM 0 HE2 MET A 2 13.522 14.962 2.019 1.00 0.00 H new ATOM 0 HE3 MET A 2 14.800 13.739 1.828 1.00 0.00 H new ATOM 30 N ASP A 3 13.042 7.997 3.157 1.00 0.00 N ATOM 31 CA ASP A 3 13.076 7.078 2.026 1.00 0.00 C ATOM 32 C ASP A 3 11.807 7.197 1.189 1.00 0.00 C ATOM 33 O ASP A 3 10.836 7.833 1.601 1.00 0.00 O ATOM 34 CB ASP A 3 13.243 5.638 2.517 1.00 0.00 C ATOM 35 CG ASP A 3 14.062 4.793 1.561 1.00 0.00 C ATOM 36 OD1 ASP A 3 15.304 4.784 1.692 1.00 0.00 O ATOM 37 OD2 ASP A 3 13.461 4.139 0.683 1.00 0.00 O ATOM 0 H ASP A 3 12.989 7.542 4.069 1.00 0.00 H new ATOM 0 HA ASP A 3 13.928 7.343 1.401 1.00 0.00 H new ATOM 0 HB2 ASP A 3 13.724 5.644 3.495 1.00 0.00 H new ATOM 0 HB3 ASP A 3 12.260 5.185 2.647 1.00 0.00 H new ATOM 42 N CYS A 4 11.821 6.583 0.010 1.00 0.00 N ATOM 43 CA CYS A 4 10.671 6.620 -0.885 1.00 0.00 C ATOM 44 C CYS A 4 9.947 5.277 -0.900 1.00 0.00 C ATOM 45 O CYS A 4 8.733 5.219 -1.092 1.00 0.00 O ATOM 46 CB CYS A 4 11.113 6.992 -2.302 1.00 0.00 C ATOM 47 SG CYS A 4 11.139 8.785 -2.626 1.00 0.00 S ATOM 0 H CYS A 4 12.616 6.054 -0.347 1.00 0.00 H new ATOM 0 HA CYS A 4 9.980 7.378 -0.517 1.00 0.00 H new ATOM 0 HB2 CYS A 4 12.110 6.587 -2.478 1.00 0.00 H new ATOM 0 HB3 CYS A 4 10.444 6.514 -3.017 1.00 0.00 H new ATOM 52 N THR A 5 10.704 4.200 -0.694 1.00 0.00 N ATOM 53 CA THR A 5 10.147 2.847 -0.679 1.00 0.00 C ATOM 54 C THR A 5 9.143 2.642 -1.812 1.00 0.00 C ATOM 55 O THR A 5 7.935 2.589 -1.584 1.00 0.00 O ATOM 56 CB THR A 5 9.482 2.557 0.670 1.00 0.00 C ATOM 57 OG1 THR A 5 8.798 1.316 0.634 1.00 0.00 O ATOM 58 CG2 THR A 5 8.486 3.615 1.094 1.00 0.00 C ATOM 0 H THR A 5 11.711 4.239 -0.534 1.00 0.00 H new ATOM 0 HA THR A 5 10.971 2.150 -0.828 1.00 0.00 H new ATOM 0 HB THR A 5 10.298 2.542 1.393 1.00 0.00 H new ATOM 0 HG1 THR A 5 8.381 1.147 1.504 1.00 0.00 H new ATOM 0 HG21 THR A 5 8.055 3.344 2.058 1.00 0.00 H new ATOM 0 HG22 THR A 5 8.992 4.577 1.181 1.00 0.00 H new ATOM 0 HG23 THR A 5 7.693 3.688 0.349 1.00 0.00 H new ATOM 66 N THR A 6 9.653 2.525 -3.034 1.00 0.00 N ATOM 67 CA THR A 6 8.802 2.325 -4.201 1.00 0.00 C ATOM 68 C THR A 6 8.073 0.988 -4.120 1.00 0.00 C ATOM 69 O THR A 6 8.681 -0.046 -3.842 1.00 0.00 O ATOM 70 CB THR A 6 9.635 2.388 -5.482 1.00 0.00 C ATOM 71 OG1 THR A 6 10.413 3.571 -5.517 1.00 0.00 O ATOM 72 CG2 THR A 6 8.797 2.352 -6.743 1.00 0.00 C ATOM 0 H THR A 6 10.651 2.565 -3.241 1.00 0.00 H new ATOM 0 HA THR A 6 8.059 3.123 -4.219 1.00 0.00 H new ATOM 0 HB THR A 6 10.267 1.500 -5.459 1.00 0.00 H new ATOM 0 HG1 THR A 6 10.940 3.592 -6.343 1.00 0.00 H new ATOM 0 HG21 THR A 6 9.449 2.400 -7.615 1.00 0.00 H new ATOM 0 HG22 THR A 6 8.221 1.427 -6.771 1.00 0.00 H new ATOM 0 HG23 THR A 6 8.116 3.203 -6.752 1.00 0.00 H new ATOM 80 N GLY A 7 6.766 1.015 -4.364 1.00 0.00 N ATOM 81 CA GLY A 7 5.977 -0.202 -4.314 1.00 0.00 C ATOM 82 C GLY A 7 4.549 0.011 -4.783 1.00 0.00 C ATOM 83 O GLY A 7 4.172 1.128 -5.138 1.00 0.00 O ATOM 0 H GLY A 7 6.240 1.858 -4.595 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.450 -0.963 -4.934 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.968 -0.583 -3.293 1.00 0.00 H new ATOM 87 N PRO A 8 3.725 -1.050 -4.794 1.00 0.00 N ATOM 88 CA PRO A 8 2.326 -0.960 -5.228 1.00 0.00 C ATOM 89 C PRO A 8 1.567 0.149 -4.507 1.00 0.00 C ATOM 90 O PRO A 8 0.757 0.853 -5.110 1.00 0.00 O ATOM 91 CB PRO A 8 1.750 -2.329 -4.859 1.00 0.00 C ATOM 92 CG PRO A 8 2.924 -3.245 -4.853 1.00 0.00 C ATOM 93 CD PRO A 8 4.091 -2.420 -4.387 1.00 0.00 C ATOM 0 HA PRO A 8 2.243 -0.720 -6.288 1.00 0.00 H new ATOM 0 HB2 PRO A 8 1.263 -2.304 -3.884 1.00 0.00 H new ATOM 0 HB3 PRO A 8 1.000 -2.651 -5.582 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.755 -4.092 -4.188 1.00 0.00 H new ATOM 0 HG3 PRO A 8 3.106 -3.652 -5.848 1.00 0.00 H new ATOM 0 HD2 PRO A 8 4.231 -2.495 -3.309 1.00 0.00 H new ATOM 0 HD3 PRO A 8 5.022 -2.742 -4.853 1.00 0.00 H new ATOM 101 N CYS A 9 1.836 0.300 -3.214 1.00 0.00 N ATOM 102 CA CYS A 9 1.179 1.324 -2.411 1.00 0.00 C ATOM 103 C CYS A 9 2.050 2.572 -2.303 1.00 0.00 C ATOM 104 O CYS A 9 2.147 3.185 -1.240 1.00 0.00 O ATOM 105 CB CYS A 9 0.865 0.783 -1.015 1.00 0.00 C ATOM 106 SG CYS A 9 -0.743 1.326 -0.351 1.00 0.00 S ATOM 0 H CYS A 9 2.505 -0.274 -2.700 1.00 0.00 H new ATOM 0 HA CYS A 9 0.246 1.596 -2.905 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.884 -0.306 -1.047 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.653 1.096 -0.330 1.00 0.00 H new ATOM 111 N CYS A 10 2.684 2.941 -3.412 1.00 0.00 N ATOM 112 CA CYS A 10 3.549 4.114 -3.444 1.00 0.00 C ATOM 113 C CYS A 10 3.377 4.881 -4.751 1.00 0.00 C ATOM 114 O CYS A 10 3.414 4.297 -5.834 1.00 0.00 O ATOM 115 CB CYS A 10 5.012 3.696 -3.270 1.00 0.00 C ATOM 116 SG CYS A 10 5.918 4.660 -2.017 1.00 0.00 S ATOM 0 H CYS A 10 2.614 2.444 -4.300 1.00 0.00 H new ATOM 0 HA CYS A 10 3.265 4.770 -2.621 1.00 0.00 H new ATOM 0 HB2 CYS A 10 5.047 2.641 -2.997 1.00 0.00 H new ATOM 0 HB3 CYS A 10 5.523 3.794 -4.228 1.00 0.00 H new ATOM 121 N ARG A 11 3.190 6.192 -4.643 1.00 0.00 N ATOM 122 CA ARG A 11 3.014 7.038 -5.817 1.00 0.00 C ATOM 123 C ARG A 11 4.365 7.475 -6.378 1.00 0.00 C ATOM 124 O ARG A 11 4.638 8.667 -6.516 1.00 0.00 O ATOM 125 CB ARG A 11 2.168 8.265 -5.466 1.00 0.00 C ATOM 126 CG ARG A 11 1.192 8.664 -6.560 1.00 0.00 C ATOM 127 CD ARG A 11 0.167 7.571 -6.817 1.00 0.00 C ATOM 128 NE ARG A 11 0.569 6.691 -7.912 1.00 0.00 N ATOM 129 CZ ARG A 11 -0.207 5.735 -8.418 1.00 0.00 C ATOM 130 NH1 ARG A 11 -1.425 5.533 -7.931 1.00 0.00 N ATOM 131 NH2 ARG A 11 0.236 4.979 -9.413 1.00 0.00 N ATOM 0 H ARG A 11 3.156 6.692 -3.754 1.00 0.00 H new ATOM 0 HA ARG A 11 2.496 6.458 -6.580 1.00 0.00 H new ATOM 0 HB2 ARG A 11 1.612 8.063 -4.551 1.00 0.00 H new ATOM 0 HB3 ARG A 11 2.830 9.105 -5.257 1.00 0.00 H new ATOM 0 HG2 ARG A 11 0.681 9.584 -6.276 1.00 0.00 H new ATOM 0 HG3 ARG A 11 1.740 8.874 -7.479 1.00 0.00 H new ATOM 0 HD2 ARG A 11 0.030 6.982 -5.910 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -0.796 8.025 -7.051 1.00 0.00 H new ATOM 0 HE ARG A 11 1.499 6.817 -8.312 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -1.771 6.112 -7.165 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -2.016 4.799 -8.322 1.00 0.00 H new ATOM 0 HH21 ARG A 11 1.171 5.130 -9.791 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -0.359 4.246 -9.801 1.00 0.00 H new ATOM 145 N GLN A 12 5.208 6.496 -6.700 1.00 0.00 N ATOM 146 CA GLN A 12 6.537 6.768 -7.246 1.00 0.00 C ATOM 147 C GLN A 12 7.496 7.271 -6.166 1.00 0.00 C ATOM 148 O GLN A 12 8.641 7.617 -6.459 1.00 0.00 O ATOM 149 CB GLN A 12 6.453 7.791 -8.383 1.00 0.00 C ATOM 150 CG GLN A 12 5.295 7.548 -9.337 1.00 0.00 C ATOM 151 CD GLN A 12 5.566 8.082 -10.730 1.00 0.00 C ATOM 152 OE1 GLN A 12 6.706 8.088 -11.194 1.00 0.00 O ATOM 153 NE2 GLN A 12 4.516 8.535 -11.404 1.00 0.00 N ATOM 0 H GLN A 12 4.994 5.505 -6.592 1.00 0.00 H new ATOM 0 HA GLN A 12 6.927 5.828 -7.637 1.00 0.00 H new ATOM 0 HB2 GLN A 12 6.357 8.789 -7.956 1.00 0.00 H new ATOM 0 HB3 GLN A 12 7.386 7.773 -8.946 1.00 0.00 H new ATOM 0 HG2 GLN A 12 5.095 6.478 -9.395 1.00 0.00 H new ATOM 0 HG3 GLN A 12 4.396 8.020 -8.939 1.00 0.00 H new ATOM 0 HE21 GLN A 12 3.589 8.511 -10.980 1.00 0.00 H new ATOM 0 HE22 GLN A 12 4.637 8.907 -12.346 1.00 0.00 H new ATOM 162 N CYS A 13 7.029 7.310 -4.918 1.00 0.00 N ATOM 163 CA CYS A 13 7.853 7.771 -3.803 1.00 0.00 C ATOM 164 C CYS A 13 7.016 7.927 -2.537 1.00 0.00 C ATOM 165 O CYS A 13 7.366 7.401 -1.481 1.00 0.00 O ATOM 166 CB CYS A 13 8.533 9.100 -4.148 1.00 0.00 C ATOM 167 SG CYS A 13 10.319 8.957 -4.475 1.00 0.00 S ATOM 0 H CYS A 13 6.085 7.028 -4.655 1.00 0.00 H new ATOM 0 HA CYS A 13 8.621 7.020 -3.621 1.00 0.00 H new ATOM 0 HB2 CYS A 13 8.047 9.528 -5.025 1.00 0.00 H new ATOM 0 HB3 CYS A 13 8.380 9.799 -3.326 1.00 0.00 H new ATOM 172 N LYS A 14 5.908 8.653 -2.652 1.00 0.00 N ATOM 173 CA LYS A 14 5.021 8.878 -1.516 1.00 0.00 C ATOM 174 C LYS A 14 4.160 7.649 -1.247 1.00 0.00 C ATOM 175 O LYS A 14 3.950 6.821 -2.133 1.00 0.00 O ATOM 176 CB LYS A 14 4.129 10.095 -1.772 1.00 0.00 C ATOM 177 CG LYS A 14 3.184 9.919 -2.949 1.00 0.00 C ATOM 178 CD LYS A 14 1.926 10.757 -2.783 1.00 0.00 C ATOM 179 CE LYS A 14 2.025 12.067 -3.548 1.00 0.00 C ATOM 180 NZ LYS A 14 0.711 12.479 -4.115 1.00 0.00 N ATOM 0 H LYS A 14 5.603 9.095 -3.519 1.00 0.00 H new ATOM 0 HA LYS A 14 5.637 9.067 -0.637 1.00 0.00 H new ATOM 0 HB2 LYS A 14 3.545 10.302 -0.875 1.00 0.00 H new ATOM 0 HB3 LYS A 14 4.759 10.966 -1.950 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.692 10.202 -3.871 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.912 8.868 -3.045 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.063 10.193 -3.135 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.762 10.963 -1.725 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.395 12.848 -2.884 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.752 11.963 -4.354 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.821 13.376 -4.629 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.369 11.745 -4.768 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.024 12.603 -3.344 1.00 0.00 H new ATOM 194 N LEU A 15 3.666 7.536 -0.019 1.00 0.00 N ATOM 195 CA LEU A 15 2.829 6.405 0.367 1.00 0.00 C ATOM 196 C LEU A 15 1.350 6.771 0.295 1.00 0.00 C ATOM 197 O LEU A 15 0.950 7.865 0.692 1.00 0.00 O ATOM 198 CB LEU A 15 3.183 5.940 1.780 1.00 0.00 C ATOM 199 CG LEU A 15 3.201 7.042 2.840 1.00 0.00 C ATOM 200 CD1 LEU A 15 2.732 6.501 4.182 1.00 0.00 C ATOM 201 CD2 LEU A 15 4.594 7.640 2.962 1.00 0.00 C ATOM 0 H LEU A 15 3.830 8.213 0.726 1.00 0.00 H new ATOM 0 HA LEU A 15 3.017 5.591 -0.334 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.467 5.176 2.084 1.00 0.00 H new ATOM 0 HB3 LEU A 15 4.164 5.466 1.755 1.00 0.00 H new ATOM 0 HG LEU A 15 2.514 7.829 2.530 1.00 0.00 H new ATOM 0 HD11 LEU A 15 2.752 7.300 4.923 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.715 6.120 4.086 1.00 0.00 H new ATOM 0 HD13 LEU A 15 3.393 5.694 4.500 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.589 8.423 3.721 1.00 0.00 H new ATOM 0 HD22 LEU A 15 5.300 6.861 3.249 1.00 0.00 H new ATOM 0 HD23 LEU A 15 4.892 8.065 2.004 1.00 0.00 H new ATOM 213 N LYS A 16 0.543 5.845 -0.212 1.00 0.00 N ATOM 214 CA LYS A 16 -0.893 6.067 -0.335 1.00 0.00 C ATOM 215 C LYS A 16 -1.527 6.297 1.034 1.00 0.00 C ATOM 216 O LYS A 16 -0.958 5.926 2.061 1.00 0.00 O ATOM 217 CB LYS A 16 -1.556 4.872 -1.023 1.00 0.00 C ATOM 218 CG LYS A 16 -1.425 4.891 -2.537 1.00 0.00 C ATOM 219 CD LYS A 16 -2.671 5.459 -3.198 1.00 0.00 C ATOM 220 CE LYS A 16 -3.031 4.693 -4.460 1.00 0.00 C ATOM 221 NZ LYS A 16 -4.504 4.615 -4.662 1.00 0.00 N ATOM 0 H LYS A 16 0.859 4.934 -0.544 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.048 6.959 -0.941 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.114 3.952 -0.640 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.613 4.852 -0.759 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.558 5.487 -2.821 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.249 3.879 -2.901 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -3.505 5.421 -2.498 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.508 6.509 -3.442 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -2.572 5.177 -5.322 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -2.619 3.686 -4.403 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -4.707 4.085 -5.533 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -4.940 4.130 -3.852 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -4.895 5.575 -4.742 1.00 0.00 H new ATOM 235 N PRO A 17 -2.721 6.915 1.068 1.00 0.00 N ATOM 236 CA PRO A 17 -3.431 7.193 2.322 1.00 0.00 C ATOM 237 C PRO A 17 -3.849 5.917 3.044 1.00 0.00 C ATOM 238 O PRO A 17 -4.203 4.922 2.412 1.00 0.00 O ATOM 239 CB PRO A 17 -4.665 7.982 1.873 1.00 0.00 C ATOM 240 CG PRO A 17 -4.849 7.626 0.438 1.00 0.00 C ATOM 241 CD PRO A 17 -3.470 7.391 -0.108 1.00 0.00 C ATOM 0 HA PRO A 17 -2.803 7.732 3.032 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.542 7.713 2.462 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -4.515 9.054 1.998 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -5.468 6.735 0.333 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -5.351 8.428 -0.102 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -3.474 6.652 -0.909 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -3.038 8.304 -0.519 1.00 0.00 H new ATOM 249 N ALA A 18 -3.806 5.955 4.372 1.00 0.00 N ATOM 250 CA ALA A 18 -4.181 4.803 5.182 1.00 0.00 C ATOM 251 C ALA A 18 -5.616 4.374 4.897 1.00 0.00 C ATOM 252 O ALA A 18 -6.405 5.140 4.344 1.00 0.00 O ATOM 253 CB ALA A 18 -4.006 5.118 6.660 1.00 0.00 C ATOM 0 H ALA A 18 -3.515 6.772 4.909 1.00 0.00 H new ATOM 0 HA ALA A 18 -3.523 3.975 4.917 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.290 4.249 7.253 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -2.964 5.368 6.858 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -4.639 5.963 6.929 1.00 0.00 H new ATOM 259 N GLY A 19 -5.948 3.145 5.278 1.00 0.00 N ATOM 260 CA GLY A 19 -7.288 2.636 5.055 1.00 0.00 C ATOM 261 C GLY A 19 -7.670 2.626 3.587 1.00 0.00 C ATOM 262 O GLY A 19 -8.852 2.656 3.246 1.00 0.00 O ATOM 0 H GLY A 19 -5.313 2.492 5.737 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.359 1.623 5.452 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.002 3.246 5.608 1.00 0.00 H new ATOM 266 N THR A 20 -6.667 2.582 2.715 1.00 0.00 N ATOM 267 CA THR A 20 -6.904 2.568 1.276 1.00 0.00 C ATOM 268 C THR A 20 -6.403 1.268 0.655 1.00 0.00 C ATOM 269 O THR A 20 -5.336 0.768 1.014 1.00 0.00 O ATOM 270 CB THR A 20 -6.216 3.762 0.612 1.00 0.00 C ATOM 271 OG1 THR A 20 -6.654 4.978 1.191 1.00 0.00 O ATOM 272 CG2 THR A 20 -6.468 3.845 -0.878 1.00 0.00 C ATOM 0 H THR A 20 -5.682 2.555 2.980 1.00 0.00 H new ATOM 0 HA THR A 20 -7.979 2.639 1.110 1.00 0.00 H new ATOM 0 HB THR A 20 -5.149 3.609 0.775 1.00 0.00 H new ATOM 0 HG1 THR A 20 -5.984 5.296 1.831 1.00 0.00 H new ATOM 0 HG21 THR A 20 -5.952 4.714 -1.286 1.00 0.00 H new ATOM 0 HG22 THR A 20 -6.096 2.942 -1.361 1.00 0.00 H new ATOM 0 HG23 THR A 20 -7.538 3.939 -1.061 1.00 0.00 H new ATOM 280 N THR A 21 -7.179 0.725 -0.277 1.00 0.00 N ATOM 281 CA THR A 21 -6.812 -0.518 -0.947 1.00 0.00 C ATOM 282 C THR A 21 -5.720 -0.274 -1.984 1.00 0.00 C ATOM 283 O THR A 21 -5.684 0.773 -2.629 1.00 0.00 O ATOM 284 CB THR A 21 -8.039 -1.147 -1.615 1.00 0.00 C ATOM 285 OG1 THR A 21 -9.155 -0.277 -1.543 1.00 0.00 O ATOM 286 CG2 THR A 21 -8.446 -2.466 -0.993 1.00 0.00 C ATOM 0 H THR A 21 -8.065 1.125 -0.586 1.00 0.00 H new ATOM 0 HA THR A 21 -6.427 -1.207 -0.195 1.00 0.00 H new ATOM 0 HB THR A 21 -7.744 -1.324 -2.649 1.00 0.00 H new ATOM 0 HG1 THR A 21 -9.546 -0.321 -0.646 1.00 0.00 H new ATOM 0 HG21 THR A 21 -9.321 -2.858 -1.512 1.00 0.00 H new ATOM 0 HG22 THR A 21 -7.624 -3.177 -1.078 1.00 0.00 H new ATOM 0 HG23 THR A 21 -8.686 -2.313 0.059 1.00 0.00 H new ATOM 294 N CYS A 22 -4.829 -1.250 -2.137 1.00 0.00 N ATOM 295 CA CYS A 22 -3.735 -1.142 -3.095 1.00 0.00 C ATOM 296 C CYS A 22 -3.803 -2.259 -4.130 1.00 0.00 C ATOM 297 O CYS A 22 -3.573 -2.033 -5.318 1.00 0.00 O ATOM 298 CB CYS A 22 -2.389 -1.185 -2.369 1.00 0.00 C ATOM 299 SG CYS A 22 -2.075 -2.742 -1.476 1.00 0.00 S ATOM 0 H CYS A 22 -4.844 -2.123 -1.610 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.832 -0.188 -3.612 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.591 -1.028 -3.095 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.343 -0.357 -1.661 1.00 0.00 H new ATOM 304 N TRP A 23 -4.121 -3.466 -3.673 1.00 0.00 N ATOM 305 CA TRP A 23 -4.219 -4.618 -4.561 1.00 0.00 C ATOM 306 C TRP A 23 -5.554 -4.627 -5.295 1.00 0.00 C ATOM 307 O TRP A 23 -5.610 -4.442 -6.511 1.00 0.00 O ATOM 308 CB TRP A 23 -4.048 -5.917 -3.770 1.00 0.00 C ATOM 309 CG TRP A 23 -3.448 -7.028 -4.576 1.00 0.00 C ATOM 310 CD1 TRP A 23 -2.600 -6.903 -5.638 1.00 0.00 C ATOM 311 CD2 TRP A 23 -3.651 -8.433 -4.386 1.00 0.00 C ATOM 312 NE1 TRP A 23 -2.262 -8.145 -6.120 1.00 0.00 N ATOM 313 CE2 TRP A 23 -2.894 -9.100 -5.368 1.00 0.00 C ATOM 314 CE3 TRP A 23 -4.398 -9.191 -3.480 1.00 0.00 C ATOM 315 CZ2 TRP A 23 -2.864 -10.488 -5.469 1.00 0.00 C ATOM 316 CZ3 TRP A 23 -4.367 -10.570 -3.582 1.00 0.00 C ATOM 317 CH2 TRP A 23 -3.605 -11.206 -4.570 1.00 0.00 C ATOM 0 H TRP A 23 -4.315 -3.671 -2.693 1.00 0.00 H new ATOM 0 HA TRP A 23 -3.420 -4.544 -5.299 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -3.417 -5.725 -2.902 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -5.020 -6.235 -3.393 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -2.246 -5.965 -6.041 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -1.642 -8.326 -6.909 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -4.988 -8.709 -2.715 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -2.277 -10.981 -6.230 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -4.940 -11.167 -2.888 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -3.602 -12.285 -4.624 1.00 0.00 H new ATOM 328 N LYS A 24 -6.626 -4.845 -4.546 1.00 0.00 N ATOM 329 CA LYS A 24 -7.968 -4.881 -5.117 1.00 0.00 C ATOM 330 C LYS A 24 -8.075 -5.959 -6.191 1.00 0.00 C ATOM 331 O LYS A 24 -7.887 -5.688 -7.377 1.00 0.00 O ATOM 332 CB LYS A 24 -8.329 -3.517 -5.709 1.00 0.00 C ATOM 333 CG LYS A 24 -9.812 -3.195 -5.635 1.00 0.00 C ATOM 334 CD LYS A 24 -10.051 -1.702 -5.479 1.00 0.00 C ATOM 335 CE LYS A 24 -11.530 -1.362 -5.577 1.00 0.00 C ATOM 336 NZ LYS A 24 -11.904 -0.245 -4.666 1.00 0.00 N ATOM 0 H LYS A 24 -6.594 -5.000 -3.538 1.00 0.00 H new ATOM 0 HA LYS A 24 -8.669 -5.120 -4.318 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -7.771 -2.743 -5.183 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -8.011 -3.487 -6.751 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -10.308 -3.552 -6.538 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -10.259 -3.726 -4.795 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -9.663 -1.369 -4.517 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -9.500 -1.162 -6.249 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -11.773 -1.090 -6.604 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -12.122 -2.244 -5.333 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -12.920 -0.044 -4.762 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -11.696 -0.514 -3.683 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -11.358 0.604 -4.915 1.00 0.00 H new ATOM 350 N THR A 25 -8.378 -7.181 -5.767 1.00 0.00 N ATOM 351 CA THR A 25 -8.510 -8.301 -6.693 1.00 0.00 C ATOM 352 C THR A 25 -9.867 -8.980 -6.535 1.00 0.00 C ATOM 353 O THR A 25 -10.626 -8.667 -5.618 1.00 0.00 O ATOM 354 CB THR A 25 -7.389 -9.315 -6.463 1.00 0.00 C ATOM 355 OG1 THR A 25 -6.201 -8.664 -6.049 1.00 0.00 O ATOM 356 CG2 THR A 25 -7.060 -10.132 -7.693 1.00 0.00 C ATOM 0 H THR A 25 -8.537 -7.422 -4.789 1.00 0.00 H new ATOM 0 HA THR A 25 -8.435 -7.912 -7.708 1.00 0.00 H new ATOM 0 HB THR A 25 -7.761 -9.987 -5.689 1.00 0.00 H new ATOM 0 HG1 THR A 25 -5.826 -9.130 -5.273 1.00 0.00 H new ATOM 0 HG21 THR A 25 -6.257 -10.832 -7.461 1.00 0.00 H new ATOM 0 HG22 THR A 25 -7.944 -10.686 -8.009 1.00 0.00 H new ATOM 0 HG23 THR A 25 -6.742 -9.468 -8.497 1.00 0.00 H new ATOM 364 N SER A 26 -10.165 -9.911 -7.435 1.00 0.00 N ATOM 365 CA SER A 26 -11.430 -10.635 -7.395 1.00 0.00 C ATOM 366 C SER A 26 -11.309 -11.896 -6.544 1.00 0.00 C ATOM 367 O SER A 26 -11.640 -12.995 -6.990 1.00 0.00 O ATOM 368 CB SER A 26 -11.877 -11.000 -8.813 1.00 0.00 C ATOM 369 OG SER A 26 -13.290 -11.017 -8.914 1.00 0.00 O ATOM 0 H SER A 26 -9.548 -10.182 -8.201 1.00 0.00 H new ATOM 0 HA SER A 26 -12.179 -9.985 -6.942 1.00 0.00 H new ATOM 0 HB2 SER A 26 -11.467 -10.282 -9.523 1.00 0.00 H new ATOM 0 HB3 SER A 26 -11.478 -11.978 -9.083 1.00 0.00 H new ATOM 0 HG SER A 26 -13.550 -11.251 -9.829 1.00 0.00 H new ATOM 375 N VAL A 27 -10.832 -11.729 -5.315 1.00 0.00 N ATOM 376 CA VAL A 27 -10.667 -12.851 -4.399 1.00 0.00 C ATOM 377 C VAL A 27 -10.140 -12.385 -3.046 1.00 0.00 C ATOM 378 O VAL A 27 -10.554 -12.885 -2.001 1.00 0.00 O ATOM 379 CB VAL A 27 -9.709 -13.912 -4.979 1.00 0.00 C ATOM 380 CG1 VAL A 27 -8.324 -13.323 -5.201 1.00 0.00 C ATOM 381 CG2 VAL A 27 -9.640 -15.128 -4.066 1.00 0.00 C ATOM 0 H VAL A 27 -10.553 -10.827 -4.930 1.00 0.00 H new ATOM 0 HA VAL A 27 -11.652 -13.298 -4.264 1.00 0.00 H new ATOM 0 HB VAL A 27 -10.099 -14.233 -5.945 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -7.665 -14.088 -5.610 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -8.391 -12.490 -5.900 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -7.923 -12.969 -4.251 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -8.959 -15.865 -4.492 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -9.278 -14.825 -3.083 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -10.633 -15.566 -3.967 1.00 0.00 H new ATOM 391 N SER A 28 -9.225 -11.423 -3.076 1.00 0.00 N ATOM 392 CA SER A 28 -8.639 -10.886 -1.854 1.00 0.00 C ATOM 393 C SER A 28 -7.868 -9.601 -2.138 1.00 0.00 C ATOM 394 O SER A 28 -7.096 -9.527 -3.094 1.00 0.00 O ATOM 395 CB SER A 28 -7.711 -11.919 -1.211 1.00 0.00 C ATOM 396 OG SER A 28 -8.451 -12.983 -0.637 1.00 0.00 O ATOM 0 H SER A 28 -8.873 -10.999 -3.934 1.00 0.00 H new ATOM 0 HA SER A 28 -9.450 -10.656 -1.163 1.00 0.00 H new ATOM 0 HB2 SER A 28 -7.025 -12.312 -1.961 1.00 0.00 H new ATOM 0 HB3 SER A 28 -7.104 -11.439 -0.444 1.00 0.00 H new ATOM 0 HG SER A 28 -9.398 -12.885 -0.869 1.00 0.00 H new ATOM 402 N SER A 29 -8.084 -8.591 -1.302 1.00 0.00 N ATOM 403 CA SER A 29 -7.409 -7.308 -1.464 1.00 0.00 C ATOM 404 C SER A 29 -6.776 -6.857 -0.152 1.00 0.00 C ATOM 405 O SER A 29 -7.138 -7.339 0.922 1.00 0.00 O ATOM 406 CB SER A 29 -8.396 -6.248 -1.957 1.00 0.00 C ATOM 407 OG SER A 29 -9.443 -6.051 -1.023 1.00 0.00 O ATOM 0 H SER A 29 -8.720 -8.636 -0.506 1.00 0.00 H new ATOM 0 HA SER A 29 -6.619 -7.432 -2.204 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.871 -5.307 -2.123 1.00 0.00 H new ATOM 0 HB3 SER A 29 -8.813 -6.554 -2.916 1.00 0.00 H new ATOM 0 HG SER A 29 -10.059 -5.368 -1.361 1.00 0.00 H new ATOM 413 N HIS A 30 -5.828 -5.930 -0.245 1.00 0.00 N ATOM 414 CA HIS A 30 -5.143 -5.414 0.934 1.00 0.00 C ATOM 415 C HIS A 30 -5.252 -3.895 1.005 1.00 0.00 C ATOM 416 O HIS A 30 -5.509 -3.233 0.000 1.00 0.00 O ATOM 417 CB HIS A 30 -3.672 -5.832 0.919 1.00 0.00 C ATOM 418 CG HIS A 30 -3.471 -7.311 0.799 1.00 0.00 C ATOM 419 ND1 HIS A 30 -2.655 -8.031 1.645 1.00 0.00 N ATOM 420 CD2 HIS A 30 -3.988 -8.207 -0.075 1.00 0.00 C ATOM 421 CE1 HIS A 30 -2.677 -9.305 1.296 1.00 0.00 C ATOM 422 NE2 HIS A 30 -3.478 -9.438 0.256 1.00 0.00 N ATOM 0 H HIS A 30 -5.517 -5.521 -1.126 1.00 0.00 H new ATOM 0 HA HIS A 30 -5.624 -5.836 1.817 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.171 -5.337 0.087 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -3.194 -5.482 1.834 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -2.118 -7.641 2.420 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -4.673 -7.993 -0.882 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -2.132 -10.102 1.780 1.00 0.00 H new ATOM 431 N TYR A 31 -5.054 -3.347 2.200 1.00 0.00 N ATOM 432 CA TYR A 31 -5.129 -1.905 2.403 1.00 0.00 C ATOM 433 C TYR A 31 -3.809 -1.360 2.937 1.00 0.00 C ATOM 434 O TYR A 31 -2.982 -2.109 3.457 1.00 0.00 O ATOM 435 CB TYR A 31 -6.264 -1.564 3.371 1.00 0.00 C ATOM 436 CG TYR A 31 -7.641 -1.851 2.816 1.00 0.00 C ATOM 437 CD1 TYR A 31 -8.418 -0.834 2.276 1.00 0.00 C ATOM 438 CD2 TYR A 31 -8.163 -3.138 2.832 1.00 0.00 C ATOM 439 CE1 TYR A 31 -9.678 -1.092 1.768 1.00 0.00 C ATOM 440 CE2 TYR A 31 -9.421 -3.404 2.325 1.00 0.00 C ATOM 441 CZ TYR A 31 -10.174 -2.378 1.795 1.00 0.00 C ATOM 442 OH TYR A 31 -11.427 -2.639 1.290 1.00 0.00 O ATOM 0 H TYR A 31 -4.840 -3.881 3.043 1.00 0.00 H new ATOM 0 HA TYR A 31 -5.330 -1.438 1.439 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -6.127 -2.131 4.292 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -6.201 -0.508 3.634 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -8.032 0.174 2.253 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -7.576 -3.944 3.247 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -10.270 -0.290 1.352 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -9.812 -4.411 2.344 1.00 0.00 H new ATOM 0 HH TYR A 31 -11.625 -3.594 1.384 1.00 0.00 H new ATOM 452 N CYS A 32 -3.618 -0.052 2.806 1.00 0.00 N ATOM 453 CA CYS A 32 -2.398 0.594 3.275 1.00 0.00 C ATOM 454 C CYS A 32 -2.560 1.083 4.711 1.00 0.00 C ATOM 455 O CYS A 32 -3.677 1.305 5.179 1.00 0.00 O ATOM 456 CB CYS A 32 -2.032 1.765 2.360 1.00 0.00 C ATOM 457 SG CYS A 32 -0.371 1.639 1.620 1.00 0.00 S ATOM 0 H CYS A 32 -4.293 0.582 2.379 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.593 -0.141 3.250 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.770 1.832 1.561 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -2.095 2.692 2.931 1.00 0.00 H new ATOM 462 N THR A 33 -1.439 1.249 5.406 1.00 0.00 N ATOM 463 CA THR A 33 -1.459 1.712 6.789 1.00 0.00 C ATOM 464 C THR A 33 -0.953 3.150 6.898 1.00 0.00 C ATOM 465 O THR A 33 -0.633 3.621 7.989 1.00 0.00 O ATOM 466 CB THR A 33 -0.608 0.793 7.666 1.00 0.00 C ATOM 467 OG1 THR A 33 0.772 1.021 7.441 1.00 0.00 O ATOM 468 CG2 THR A 33 -0.876 -0.677 7.428 1.00 0.00 C ATOM 0 H THR A 33 -0.506 1.070 5.034 1.00 0.00 H new ATOM 0 HA THR A 33 -2.492 1.686 7.137 1.00 0.00 H new ATOM 0 HB THR A 33 -0.885 1.035 8.692 1.00 0.00 H new ATOM 0 HG1 THR A 33 1.300 0.425 8.013 1.00 0.00 H new ATOM 0 HG21 THR A 33 -0.240 -1.273 8.082 1.00 0.00 H new ATOM 0 HG22 THR A 33 -1.922 -0.895 7.642 1.00 0.00 H new ATOM 0 HG23 THR A 33 -0.659 -0.923 6.388 1.00 0.00 H new ATOM 476 N GLY A 34 -0.883 3.844 5.764 1.00 0.00 N ATOM 477 CA GLY A 34 -0.416 5.220 5.762 1.00 0.00 C ATOM 478 C GLY A 34 0.923 5.385 6.456 1.00 0.00 C ATOM 479 O GLY A 34 1.091 6.274 7.291 1.00 0.00 O ATOM 0 H GLY A 34 -1.141 3.478 4.848 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -0.333 5.570 4.733 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -1.156 5.851 6.254 1.00 0.00 H new ATOM 483 N ARG A 35 1.878 4.528 6.110 1.00 0.00 N ATOM 484 CA ARG A 35 3.208 4.586 6.706 1.00 0.00 C ATOM 485 C ARG A 35 4.242 3.926 5.801 1.00 0.00 C ATOM 486 O ARG A 35 5.324 4.468 5.577 1.00 0.00 O ATOM 487 CB ARG A 35 3.205 3.907 8.077 1.00 0.00 C ATOM 488 CG ARG A 35 4.445 4.202 8.905 1.00 0.00 C ATOM 489 CD ARG A 35 4.155 4.110 10.394 1.00 0.00 C ATOM 490 NE ARG A 35 3.791 5.406 10.962 1.00 0.00 N ATOM 491 CZ ARG A 35 4.635 6.429 11.076 1.00 0.00 C ATOM 492 NH1 ARG A 35 5.892 6.311 10.664 1.00 0.00 N ATOM 493 NH2 ARG A 35 4.223 7.573 11.604 1.00 0.00 N ATOM 0 H ARG A 35 1.756 3.786 5.421 1.00 0.00 H new ATOM 0 HA ARG A 35 3.478 5.635 6.828 1.00 0.00 H new ATOM 0 HB2 ARG A 35 2.323 4.229 8.631 1.00 0.00 H new ATOM 0 HB3 ARG A 35 3.118 2.829 7.939 1.00 0.00 H new ATOM 0 HG2 ARG A 35 5.235 3.498 8.643 1.00 0.00 H new ATOM 0 HG3 ARG A 35 4.815 5.199 8.666 1.00 0.00 H new ATOM 0 HD2 ARG A 35 3.345 3.400 10.562 1.00 0.00 H new ATOM 0 HD3 ARG A 35 5.032 3.721 10.911 1.00 0.00 H new ATOM 0 HE ARG A 35 2.834 5.534 11.290 1.00 0.00 H new ATOM 0 HH11 ARG A 35 6.215 5.433 10.258 1.00 0.00 H new ATOM 0 HH12 ARG A 35 6.534 7.098 10.754 1.00 0.00 H new ATOM 0 HH21 ARG A 35 3.259 7.670 11.923 1.00 0.00 H new ATOM 0 HH22 ARG A 35 4.870 8.357 11.691 1.00 0.00 H new ATOM 507 N SER A 36 3.899 2.753 5.285 1.00 0.00 N ATOM 508 CA SER A 36 4.795 2.014 4.403 1.00 0.00 C ATOM 509 C SER A 36 4.252 1.984 2.978 1.00 0.00 C ATOM 510 O SER A 36 3.127 2.412 2.723 1.00 0.00 O ATOM 511 CB SER A 36 4.987 0.586 4.918 1.00 0.00 C ATOM 512 OG SER A 36 6.285 0.105 4.615 1.00 0.00 O ATOM 0 H SER A 36 3.006 2.292 5.462 1.00 0.00 H new ATOM 0 HA SER A 36 5.759 2.523 4.395 1.00 0.00 H new ATOM 0 HB2 SER A 36 4.829 0.561 5.996 1.00 0.00 H new ATOM 0 HB3 SER A 36 4.239 -0.069 4.471 1.00 0.00 H new ATOM 0 HG SER A 36 6.440 -0.739 5.089 1.00 0.00 H new ATOM 518 N CYS A 37 5.059 1.473 2.053 1.00 0.00 N ATOM 519 CA CYS A 37 4.659 1.387 0.654 1.00 0.00 C ATOM 520 C CYS A 37 4.674 -0.061 0.172 1.00 0.00 C ATOM 521 O CYS A 37 4.881 -0.329 -1.012 1.00 0.00 O ATOM 522 CB CYS A 37 5.587 2.237 -0.216 1.00 0.00 C ATOM 523 SG CYS A 37 5.154 4.006 -0.254 1.00 0.00 S ATOM 0 H CYS A 37 5.993 1.113 2.248 1.00 0.00 H new ATOM 0 HA CYS A 37 3.642 1.769 0.568 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.608 2.131 0.150 1.00 0.00 H new ATOM 0 HB3 CYS A 37 5.571 1.848 -1.234 1.00 0.00 H new ATOM 528 N GLU A 38 4.453 -0.990 1.096 1.00 0.00 N ATOM 529 CA GLU A 38 4.440 -2.410 0.766 1.00 0.00 C ATOM 530 C GLU A 38 3.154 -3.069 1.254 1.00 0.00 C ATOM 531 O GLU A 38 2.938 -3.215 2.457 1.00 0.00 O ATOM 532 CB GLU A 38 5.652 -3.110 1.383 1.00 0.00 C ATOM 533 CG GLU A 38 5.735 -2.963 2.894 1.00 0.00 C ATOM 534 CD GLU A 38 7.155 -2.747 3.381 1.00 0.00 C ATOM 535 OE1 GLU A 38 7.662 -3.606 4.132 1.00 0.00 O ATOM 536 OE2 GLU A 38 7.759 -1.719 3.011 1.00 0.00 O ATOM 0 H GLU A 38 4.280 -0.785 2.080 1.00 0.00 H new ATOM 0 HA GLU A 38 4.488 -2.506 -0.319 1.00 0.00 H new ATOM 0 HB2 GLU A 38 5.617 -4.170 1.131 1.00 0.00 H new ATOM 0 HB3 GLU A 38 6.561 -2.706 0.936 1.00 0.00 H new ATOM 0 HG2 GLU A 38 5.115 -2.123 3.208 1.00 0.00 H new ATOM 0 HG3 GLU A 38 5.325 -3.856 3.365 1.00 0.00 H new ATOM 543 N CYS A 39 2.304 -3.465 0.312 1.00 0.00 N ATOM 544 CA CYS A 39 1.038 -4.109 0.645 1.00 0.00 C ATOM 545 C CYS A 39 1.267 -5.368 1.481 1.00 0.00 C ATOM 546 O CYS A 39 1.772 -6.371 0.977 1.00 0.00 O ATOM 547 CB CYS A 39 0.275 -4.466 -0.632 1.00 0.00 C ATOM 548 SG CYS A 39 -0.081 -3.041 -1.710 1.00 0.00 S ATOM 0 H CYS A 39 2.469 -3.351 -0.688 1.00 0.00 H new ATOM 0 HA CYS A 39 0.447 -3.407 1.233 1.00 0.00 H new ATOM 0 HB2 CYS A 39 0.854 -5.198 -1.195 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -0.665 -4.945 -0.359 1.00 0.00 H new ATOM 553 N PRO A 40 0.900 -5.335 2.776 1.00 0.00 N ATOM 554 CA PRO A 40 1.072 -6.483 3.673 1.00 0.00 C ATOM 555 C PRO A 40 0.481 -7.764 3.093 1.00 0.00 C ATOM 556 O PRO A 40 -0.103 -7.755 2.009 1.00 0.00 O ATOM 557 CB PRO A 40 0.314 -6.068 4.935 1.00 0.00 C ATOM 558 CG PRO A 40 0.337 -4.579 4.917 1.00 0.00 C ATOM 559 CD PRO A 40 0.289 -4.183 3.467 1.00 0.00 C ATOM 0 HA PRO A 40 2.124 -6.708 3.848 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -0.707 -6.448 4.927 1.00 0.00 H new ATOM 0 HB3 PRO A 40 0.793 -6.461 5.832 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -0.513 -4.169 5.462 1.00 0.00 H new ATOM 0 HG3 PRO A 40 1.238 -4.197 5.397 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -0.734 -4.010 3.132 1.00 0.00 H new ATOM 0 HD3 PRO A 40 0.845 -3.264 3.283 1.00 0.00 H new ATOM 567 N SER A 41 0.636 -8.864 3.823 1.00 0.00 N ATOM 568 CA SER A 41 0.116 -10.153 3.382 1.00 0.00 C ATOM 569 C SER A 41 -1.206 -10.472 4.071 1.00 0.00 C ATOM 570 O SER A 41 -1.518 -11.634 4.330 1.00 0.00 O ATOM 571 CB SER A 41 1.133 -11.260 3.666 1.00 0.00 C ATOM 572 OG SER A 41 0.952 -12.357 2.788 1.00 0.00 O ATOM 0 H SER A 41 1.117 -8.888 4.722 1.00 0.00 H new ATOM 0 HA SER A 41 -0.060 -10.097 2.308 1.00 0.00 H new ATOM 0 HB2 SER A 41 2.144 -10.866 3.557 1.00 0.00 H new ATOM 0 HB3 SER A 41 1.031 -11.596 4.698 1.00 0.00 H new ATOM 0 HG SER A 41 0.014 -12.640 2.807 1.00 0.00 H new ATOM 578 N TYR A 42 -1.980 -9.432 4.364 1.00 0.00 N ATOM 579 CA TYR A 42 -3.270 -9.602 5.023 1.00 0.00 C ATOM 580 C TYR A 42 -4.144 -8.363 4.836 1.00 0.00 C ATOM 581 O TYR A 42 -3.637 -7.245 4.738 1.00 0.00 O ATOM 582 CB TYR A 42 -3.073 -9.880 6.514 1.00 0.00 C ATOM 583 CG TYR A 42 -2.180 -8.875 7.205 1.00 0.00 C ATOM 584 CD1 TYR A 42 -0.797 -8.961 7.105 1.00 0.00 C ATOM 585 CD2 TYR A 42 -2.720 -7.840 7.958 1.00 0.00 C ATOM 586 CE1 TYR A 42 0.022 -8.044 7.736 1.00 0.00 C ATOM 587 CE2 TYR A 42 -1.907 -6.919 8.591 1.00 0.00 C ATOM 588 CZ TYR A 42 -0.537 -7.025 8.477 1.00 0.00 C ATOM 589 OH TYR A 42 0.275 -6.110 9.107 1.00 0.00 O ATOM 0 H TYR A 42 -1.737 -8.464 4.156 1.00 0.00 H new ATOM 0 HA TYR A 42 -3.774 -10.454 4.566 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -4.046 -9.887 7.005 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -2.647 -10.876 6.636 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -0.355 -9.757 6.525 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -3.793 -7.754 8.050 1.00 0.00 H new ATOM 0 HE1 TYR A 42 1.095 -8.125 7.649 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -2.343 -6.120 9.172 1.00 0.00 H new ATOM 0 HH TYR A 42 -0.278 -5.457 9.586 1.00 0.00 H new ATOM 599 N PRO A 43 -5.475 -8.547 4.784 1.00 0.00 N ATOM 600 CA PRO A 43 -6.418 -7.438 4.608 1.00 0.00 C ATOM 601 C PRO A 43 -6.504 -6.549 5.844 1.00 0.00 C ATOM 602 O PRO A 43 -5.810 -6.778 6.834 1.00 0.00 O ATOM 603 CB PRO A 43 -7.753 -8.143 4.362 1.00 0.00 C ATOM 604 CG PRO A 43 -7.611 -9.466 5.031 1.00 0.00 C ATOM 605 CD PRO A 43 -6.163 -9.847 4.892 1.00 0.00 C ATOM 0 HA PRO A 43 -6.117 -6.772 3.799 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -8.584 -7.575 4.780 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -7.950 -8.257 3.296 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -7.900 -9.406 6.080 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -8.257 -10.210 4.565 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -5.813 -10.416 5.753 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -5.993 -10.466 4.011 1.00 0.00 H new ATOM 613 N GLY A 44 -7.360 -5.535 5.779 1.00 0.00 N ATOM 614 CA GLY A 44 -7.521 -4.628 6.900 1.00 0.00 C ATOM 615 C GLY A 44 -8.327 -3.396 6.538 1.00 0.00 C ATOM 616 O GLY A 44 -7.791 -2.525 5.820 1.00 0.00 O ATOM 617 OXT GLY A 44 -9.494 -3.302 6.972 1.00 0.00 O ATOM 0 H GLY A 44 -7.945 -5.325 4.970 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -8.013 -5.152 7.720 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -6.539 -4.323 7.260 1.00 0.00 H new TER 621 GLY A 44