USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=14 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 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 59:sc= 0.0783 USER MOD Single : A 6 THR OG1 : rot 64:sc= 0.296 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=-0.21) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -163:sc= -0.0195 (180deg=-0.223) USER MOD Single : A 20 THR OG1 : rot 67:sc= 1 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.0938 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc=-0.00466 USER MOD Single : A 28 SER OG : rot 180:sc= 0.175 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 HIS : no HD1:sc= -2.83 K(o=-2.8,f=-4.4!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= -0.459 K(o=-0.46,f=-6.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 16.529 5.886 3.012 1.00 0.00 N ATOM 2 CA ALA A 1 15.433 6.724 2.459 1.00 0.00 C ATOM 3 C ALA A 1 15.906 7.508 1.240 1.00 0.00 C ATOM 4 O ALA A 1 16.926 8.195 1.289 1.00 0.00 O ATOM 5 CB ALA A 1 14.907 7.673 3.525 1.00 0.00 C ATOM 0 H1 ALA A 1 16.181 5.363 3.841 1.00 0.00 H new ATOM 0 H2 ALA A 1 16.851 5.213 2.287 1.00 0.00 H new ATOM 0 H3 ALA A 1 17.323 6.495 3.295 1.00 0.00 H new ATOM 0 HA ALA A 1 14.625 6.063 2.144 1.00 0.00 H new ATOM 0 HB1 ALA A 1 14.105 8.281 3.107 1.00 0.00 H new ATOM 0 HB2 ALA A 1 14.525 7.097 4.368 1.00 0.00 H new ATOM 0 HB3 ALA A 1 15.714 8.322 3.865 1.00 0.00 H new ATOM 13 N MET A 2 15.158 7.401 0.147 1.00 0.00 N ATOM 14 CA MET A 2 15.501 8.100 -1.086 1.00 0.00 C ATOM 15 C MET A 2 14.247 8.612 -1.788 1.00 0.00 C ATOM 16 O MET A 2 13.131 8.417 -1.306 1.00 0.00 O ATOM 17 CB MET A 2 16.282 7.176 -2.021 1.00 0.00 C ATOM 18 CG MET A 2 17.328 7.897 -2.855 1.00 0.00 C ATOM 19 SD MET A 2 18.761 6.865 -3.216 1.00 0.00 S ATOM 20 CE MET A 2 18.555 6.604 -4.976 1.00 0.00 C ATOM 0 H MET A 2 14.310 6.837 0.090 1.00 0.00 H new ATOM 0 HA MET A 2 16.126 8.955 -0.828 1.00 0.00 H new ATOM 0 HB2 MET A 2 16.771 6.403 -1.429 1.00 0.00 H new ATOM 0 HB3 MET A 2 15.582 6.672 -2.688 1.00 0.00 H new ATOM 0 HG2 MET A 2 16.877 8.226 -3.791 1.00 0.00 H new ATOM 0 HG3 MET A 2 17.654 8.793 -2.326 1.00 0.00 H new ATOM 0 HE1 MET A 2 19.368 5.981 -5.349 1.00 0.00 H new ATOM 0 HE2 MET A 2 17.603 6.107 -5.161 1.00 0.00 H new ATOM 0 HE3 MET A 2 18.569 7.565 -5.490 1.00 0.00 H new ATOM 30 N ASP A 3 14.439 9.266 -2.929 1.00 0.00 N ATOM 31 CA ASP A 3 13.324 9.805 -3.698 1.00 0.00 C ATOM 32 C ASP A 3 12.525 8.685 -4.357 1.00 0.00 C ATOM 33 O ASP A 3 12.788 7.504 -4.128 1.00 0.00 O ATOM 34 CB ASP A 3 13.834 10.778 -4.762 1.00 0.00 C ATOM 35 CG ASP A 3 14.694 11.879 -4.174 1.00 0.00 C ATOM 36 OD1 ASP A 3 15.936 11.770 -4.256 1.00 0.00 O ATOM 37 OD2 ASP A 3 14.126 12.851 -3.633 1.00 0.00 O ATOM 0 H ASP A 3 15.356 9.435 -3.341 1.00 0.00 H new ATOM 0 HA ASP A 3 12.667 10.340 -3.012 1.00 0.00 H new ATOM 0 HB2 ASP A 3 14.411 10.229 -5.506 1.00 0.00 H new ATOM 0 HB3 ASP A 3 12.985 11.222 -5.281 1.00 0.00 H new ATOM 42 N CYS A 4 11.549 9.063 -5.175 1.00 0.00 N ATOM 43 CA CYS A 4 10.712 8.091 -5.868 1.00 0.00 C ATOM 44 C CYS A 4 9.960 7.213 -4.872 1.00 0.00 C ATOM 45 O CYS A 4 10.516 6.259 -4.328 1.00 0.00 O ATOM 46 CB CYS A 4 11.564 7.219 -6.792 1.00 0.00 C ATOM 47 SG CYS A 4 11.759 7.889 -8.475 1.00 0.00 S ATOM 0 H CYS A 4 11.318 10.036 -5.374 1.00 0.00 H new ATOM 0 HA CYS A 4 9.983 8.638 -6.466 1.00 0.00 H new ATOM 0 HB2 CYS A 4 12.551 7.092 -6.346 1.00 0.00 H new ATOM 0 HB3 CYS A 4 11.114 6.229 -6.857 1.00 0.00 H new ATOM 52 N THR A 5 8.694 7.542 -4.639 1.00 0.00 N ATOM 53 CA THR A 5 7.866 6.784 -3.709 1.00 0.00 C ATOM 54 C THR A 5 7.673 5.351 -4.196 1.00 0.00 C ATOM 55 O THR A 5 6.660 5.027 -4.816 1.00 0.00 O ATOM 56 CB THR A 5 6.506 7.462 -3.534 1.00 0.00 C ATOM 57 OG1 THR A 5 6.126 8.136 -4.721 1.00 0.00 O ATOM 58 CG2 THR A 5 6.482 8.471 -2.406 1.00 0.00 C ATOM 0 H THR A 5 8.219 8.329 -5.082 1.00 0.00 H new ATOM 0 HA THR A 5 8.377 6.757 -2.747 1.00 0.00 H new ATOM 0 HB THR A 5 5.810 6.658 -3.296 1.00 0.00 H new ATOM 0 HG1 THR A 5 6.080 7.495 -5.461 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.489 8.915 -2.336 1.00 0.00 H new ATOM 0 HG22 THR A 5 6.724 7.973 -1.467 1.00 0.00 H new ATOM 0 HG23 THR A 5 7.216 9.253 -2.602 1.00 0.00 H new ATOM 66 N THR A 6 8.651 4.498 -3.912 1.00 0.00 N ATOM 67 CA THR A 6 8.589 3.100 -4.321 1.00 0.00 C ATOM 68 C THR A 6 8.366 2.190 -3.117 1.00 0.00 C ATOM 69 O THR A 6 8.737 2.528 -1.993 1.00 0.00 O ATOM 70 CB THR A 6 9.876 2.700 -5.045 1.00 0.00 C ATOM 71 OG1 THR A 6 10.298 3.730 -5.921 1.00 0.00 O ATOM 72 CG2 THR A 6 9.736 1.433 -5.860 1.00 0.00 C ATOM 0 H THR A 6 9.496 4.750 -3.400 1.00 0.00 H new ATOM 0 HA THR A 6 7.746 2.985 -5.003 1.00 0.00 H new ATOM 0 HB THR A 6 10.609 2.526 -4.257 1.00 0.00 H new ATOM 0 HG1 THR A 6 10.529 4.528 -5.401 1.00 0.00 H new ATOM 0 HG21 THR A 6 10.685 1.207 -6.347 1.00 0.00 H new ATOM 0 HG22 THR A 6 9.459 0.607 -5.204 1.00 0.00 H new ATOM 0 HG23 THR A 6 8.964 1.571 -6.617 1.00 0.00 H new ATOM 80 N GLY A 7 7.757 1.034 -3.360 1.00 0.00 N ATOM 81 CA GLY A 7 7.495 0.093 -2.287 1.00 0.00 C ATOM 82 C GLY A 7 6.397 -0.895 -2.635 1.00 0.00 C ATOM 83 O GLY A 7 6.198 -1.215 -3.807 1.00 0.00 O ATOM 0 H GLY A 7 7.440 0.732 -4.281 1.00 0.00 H new ATOM 0 HA2 GLY A 7 8.410 -0.452 -2.055 1.00 0.00 H new ATOM 0 HA3 GLY A 7 7.214 0.641 -1.388 1.00 0.00 H new ATOM 87 N PRO A 8 5.661 -1.400 -1.630 1.00 0.00 N ATOM 88 CA PRO A 8 4.576 -2.360 -1.852 1.00 0.00 C ATOM 89 C PRO A 8 3.367 -1.723 -2.528 1.00 0.00 C ATOM 90 O PRO A 8 2.719 -2.341 -3.373 1.00 0.00 O ATOM 91 CB PRO A 8 4.217 -2.822 -0.438 1.00 0.00 C ATOM 92 CG PRO A 8 4.619 -1.690 0.443 1.00 0.00 C ATOM 93 CD PRO A 8 5.830 -1.073 -0.202 1.00 0.00 C ATOM 0 HA PRO A 8 4.878 -3.170 -2.516 1.00 0.00 H new ATOM 0 HB2 PRO A 8 3.151 -3.034 -0.349 1.00 0.00 H new ATOM 0 HB3 PRO A 8 4.747 -3.737 -0.174 1.00 0.00 H new ATOM 0 HG2 PRO A 8 3.813 -0.962 0.536 1.00 0.00 H new ATOM 0 HG3 PRO A 8 4.849 -2.041 1.449 1.00 0.00 H new ATOM 0 HD2 PRO A 8 5.868 0.004 -0.038 1.00 0.00 H new ATOM 0 HD3 PRO A 8 6.754 -1.489 0.199 1.00 0.00 H new ATOM 101 N CYS A 9 3.070 -0.484 -2.151 1.00 0.00 N ATOM 102 CA CYS A 9 1.938 0.237 -2.722 1.00 0.00 C ATOM 103 C CYS A 9 2.401 1.219 -3.793 1.00 0.00 C ATOM 104 O CYS A 9 1.791 2.269 -3.992 1.00 0.00 O ATOM 105 CB CYS A 9 1.176 0.983 -1.624 1.00 0.00 C ATOM 106 SG CYS A 9 -0.470 1.575 -2.133 1.00 0.00 S ATOM 0 H CYS A 9 3.597 0.041 -1.453 1.00 0.00 H new ATOM 0 HA CYS A 9 1.273 -0.491 -3.187 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.063 0.324 -0.763 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.772 1.835 -1.298 1.00 0.00 H new ATOM 111 N CYS A 10 3.485 0.871 -4.479 1.00 0.00 N ATOM 112 CA CYS A 10 4.030 1.722 -5.530 1.00 0.00 C ATOM 113 C CYS A 10 4.631 0.884 -6.653 1.00 0.00 C ATOM 114 O CYS A 10 4.671 -0.344 -6.572 1.00 0.00 O ATOM 115 CB CYS A 10 5.092 2.662 -4.956 1.00 0.00 C ATOM 116 SG CYS A 10 4.590 3.498 -3.417 1.00 0.00 S ATOM 0 H CYS A 10 4.003 0.006 -4.326 1.00 0.00 H new ATOM 0 HA CYS A 10 3.213 2.315 -5.941 1.00 0.00 H new ATOM 0 HB2 CYS A 10 6.002 2.093 -4.768 1.00 0.00 H new ATOM 0 HB3 CYS A 10 5.337 3.416 -5.704 1.00 0.00 H new ATOM 121 N ARG A 11 5.098 1.555 -7.701 1.00 0.00 N ATOM 122 CA ARG A 11 5.698 0.872 -8.841 1.00 0.00 C ATOM 123 C ARG A 11 6.624 1.809 -9.610 1.00 0.00 C ATOM 124 O ARG A 11 6.251 2.936 -9.935 1.00 0.00 O ATOM 125 CB ARG A 11 4.609 0.336 -9.772 1.00 0.00 C ATOM 126 CG ARG A 11 4.139 -1.064 -9.415 1.00 0.00 C ATOM 127 CD ARG A 11 3.169 -1.608 -10.451 1.00 0.00 C ATOM 128 NE ARG A 11 3.196 -3.067 -10.515 1.00 0.00 N ATOM 129 CZ ARG A 11 4.234 -3.770 -10.963 1.00 0.00 C ATOM 130 NH1 ARG A 11 5.330 -3.152 -11.387 1.00 0.00 N ATOM 131 NH2 ARG A 11 4.176 -5.095 -10.986 1.00 0.00 N ATOM 0 H ARG A 11 5.072 2.571 -7.784 1.00 0.00 H new ATOM 0 HA ARG A 11 6.287 0.036 -8.463 1.00 0.00 H new ATOM 0 HB2 ARG A 11 3.756 1.014 -9.748 1.00 0.00 H new ATOM 0 HB3 ARG A 11 4.986 0.334 -10.795 1.00 0.00 H new ATOM 0 HG2 ARG A 11 4.999 -1.729 -9.337 1.00 0.00 H new ATOM 0 HG3 ARG A 11 3.658 -1.049 -8.437 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.159 -1.275 -10.212 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.417 -1.198 -11.430 1.00 0.00 H new ATOM 0 HE ARG A 11 2.371 -3.577 -10.198 1.00 0.00 H new ATOM 0 HH11 ARG A 11 5.380 -2.133 -11.371 1.00 0.00 H new ATOM 0 HH12 ARG A 11 6.122 -3.696 -11.729 1.00 0.00 H new ATOM 0 HH21 ARG A 11 3.337 -5.574 -10.661 1.00 0.00 H new ATOM 0 HH22 ARG A 11 4.971 -5.634 -11.329 1.00 0.00 H new ATOM 145 N GLN A 12 7.833 1.333 -9.896 1.00 0.00 N ATOM 146 CA GLN A 12 8.817 2.125 -10.627 1.00 0.00 C ATOM 147 C GLN A 12 9.200 3.379 -9.847 1.00 0.00 C ATOM 148 O GLN A 12 10.236 3.416 -9.182 1.00 0.00 O ATOM 149 CB GLN A 12 8.277 2.506 -12.008 1.00 0.00 C ATOM 150 CG GLN A 12 8.179 1.332 -12.968 1.00 0.00 C ATOM 151 CD GLN A 12 7.332 1.644 -14.186 1.00 0.00 C ATOM 152 OE1 GLN A 12 7.295 2.781 -14.656 1.00 0.00 O ATOM 153 NE2 GLN A 12 6.644 0.633 -14.703 1.00 0.00 N ATOM 0 H GLN A 12 8.155 0.402 -9.632 1.00 0.00 H new ATOM 0 HA GLN A 12 9.712 1.516 -10.754 1.00 0.00 H new ATOM 0 HB2 GLN A 12 7.290 2.953 -11.892 1.00 0.00 H new ATOM 0 HB3 GLN A 12 8.923 3.268 -12.444 1.00 0.00 H new ATOM 0 HG2 GLN A 12 9.180 1.046 -13.290 1.00 0.00 H new ATOM 0 HG3 GLN A 12 7.755 0.474 -12.445 1.00 0.00 H new ATOM 0 HE21 GLN A 12 6.704 -0.294 -14.281 1.00 0.00 H new ATOM 0 HE22 GLN A 12 6.055 0.783 -15.522 1.00 0.00 H new ATOM 162 N CYS A 13 8.359 4.403 -9.931 1.00 0.00 N ATOM 163 CA CYS A 13 8.609 5.658 -9.233 1.00 0.00 C ATOM 164 C CYS A 13 7.302 6.395 -8.956 1.00 0.00 C ATOM 165 O CYS A 13 7.266 7.625 -8.927 1.00 0.00 O ATOM 166 CB CYS A 13 9.544 6.546 -10.056 1.00 0.00 C ATOM 167 SG CYS A 13 11.312 6.315 -9.677 1.00 0.00 S ATOM 0 H CYS A 13 7.497 4.389 -10.476 1.00 0.00 H new ATOM 0 HA CYS A 13 9.085 5.427 -8.280 1.00 0.00 H new ATOM 0 HB2 CYS A 13 9.381 6.345 -11.115 1.00 0.00 H new ATOM 0 HB3 CYS A 13 9.280 7.590 -9.886 1.00 0.00 H new ATOM 172 N LYS A 14 6.231 5.635 -8.753 1.00 0.00 N ATOM 173 CA LYS A 14 4.922 6.215 -8.478 1.00 0.00 C ATOM 174 C LYS A 14 4.104 5.305 -7.568 1.00 0.00 C ATOM 175 O LYS A 14 4.286 4.088 -7.564 1.00 0.00 O ATOM 176 CB LYS A 14 4.166 6.463 -9.784 1.00 0.00 C ATOM 177 CG LYS A 14 3.244 7.671 -9.734 1.00 0.00 C ATOM 178 CD LYS A 14 3.099 8.318 -11.102 1.00 0.00 C ATOM 179 CE LYS A 14 1.885 7.784 -11.844 1.00 0.00 C ATOM 180 NZ LYS A 14 0.686 8.642 -11.637 1.00 0.00 N ATOM 0 H LYS A 14 6.244 4.615 -8.774 1.00 0.00 H new ATOM 0 HA LYS A 14 5.074 7.166 -7.968 1.00 0.00 H new ATOM 0 HB2 LYS A 14 4.886 6.599 -10.591 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.578 5.578 -10.028 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.263 7.367 -9.369 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.636 8.400 -9.025 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.011 9.398 -10.987 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.997 8.132 -11.691 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.108 7.723 -12.909 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.669 6.771 -11.505 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.120 8.244 -12.159 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.457 8.680 -10.623 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.883 9.603 -11.984 1.00 0.00 H new ATOM 194 N LEU A 15 3.201 5.904 -6.797 1.00 0.00 N ATOM 195 CA LEU A 15 2.355 5.147 -5.883 1.00 0.00 C ATOM 196 C LEU A 15 1.060 4.720 -6.567 1.00 0.00 C ATOM 197 O LEU A 15 0.610 5.357 -7.519 1.00 0.00 O ATOM 198 CB LEU A 15 2.037 5.980 -4.640 1.00 0.00 C ATOM 199 CG LEU A 15 1.607 7.422 -4.918 1.00 0.00 C ATOM 200 CD1 LEU A 15 0.535 7.861 -3.933 1.00 0.00 C ATOM 201 CD2 LEU A 15 2.807 8.355 -4.854 1.00 0.00 C ATOM 0 H LEU A 15 3.037 6.911 -6.788 1.00 0.00 H new ATOM 0 HA LEU A 15 2.899 4.251 -5.583 1.00 0.00 H new ATOM 0 HB2 LEU A 15 1.245 5.482 -4.081 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.918 5.997 -3.998 1.00 0.00 H new ATOM 0 HG LEU A 15 1.187 7.469 -5.923 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.243 8.889 -4.147 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -0.334 7.210 -4.027 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.927 7.799 -2.918 1.00 0.00 H new ATOM 0 HD21 LEU A 15 2.484 9.377 -5.054 1.00 0.00 H new ATOM 0 HD22 LEU A 15 3.255 8.304 -3.862 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.542 8.054 -5.600 1.00 0.00 H new ATOM 213 N LYS A 16 0.467 3.637 -6.076 1.00 0.00 N ATOM 214 CA LYS A 16 -0.776 3.124 -6.640 1.00 0.00 C ATOM 215 C LYS A 16 -1.972 3.941 -6.156 1.00 0.00 C ATOM 216 O LYS A 16 -1.890 4.636 -5.144 1.00 0.00 O ATOM 217 CB LYS A 16 -0.963 1.653 -6.265 1.00 0.00 C ATOM 218 CG LYS A 16 -0.189 0.695 -7.155 1.00 0.00 C ATOM 219 CD LYS A 16 0.310 -0.511 -6.375 1.00 0.00 C ATOM 220 CE LYS A 16 0.767 -1.625 -7.304 1.00 0.00 C ATOM 221 NZ LYS A 16 -0.378 -2.267 -8.006 1.00 0.00 N ATOM 0 H LYS A 16 0.827 3.098 -5.289 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.715 3.210 -7.725 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.650 1.508 -5.231 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.023 1.406 -6.315 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.827 0.362 -7.974 1.00 0.00 H new ATOM 0 HG3 LYS A 16 0.658 1.216 -7.602 1.00 0.00 H new ATOM 0 HD2 LYS A 16 1.136 -0.212 -5.730 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -0.484 -0.880 -5.726 1.00 0.00 H new ATOM 0 HE2 LYS A 16 1.464 -1.222 -8.039 1.00 0.00 H new ATOM 0 HE3 LYS A 16 1.309 -2.377 -6.730 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -0.077 -3.183 -8.395 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -1.158 -2.415 -7.334 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -0.700 -1.651 -8.780 1.00 0.00 H new ATOM 235 N PRO A 17 -3.104 3.866 -6.877 1.00 0.00 N ATOM 236 CA PRO A 17 -4.321 4.602 -6.516 1.00 0.00 C ATOM 237 C PRO A 17 -4.733 4.364 -5.068 1.00 0.00 C ATOM 238 O PRO A 17 -4.580 3.261 -4.541 1.00 0.00 O ATOM 239 CB PRO A 17 -5.375 4.039 -7.472 1.00 0.00 C ATOM 240 CG PRO A 17 -4.600 3.548 -8.645 1.00 0.00 C ATOM 241 CD PRO A 17 -3.287 3.059 -8.099 1.00 0.00 C ATOM 0 HA PRO A 17 -4.185 5.680 -6.599 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.941 3.232 -7.006 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -6.093 4.805 -7.765 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -5.133 2.746 -9.157 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -4.447 4.345 -9.373 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -3.317 1.993 -7.876 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -2.474 3.214 -8.808 1.00 0.00 H new ATOM 249 N ALA A 18 -5.257 5.404 -4.429 1.00 0.00 N ATOM 250 CA ALA A 18 -5.692 5.309 -3.040 1.00 0.00 C ATOM 251 C ALA A 18 -6.769 4.242 -2.874 1.00 0.00 C ATOM 252 O ALA A 18 -7.854 4.347 -3.447 1.00 0.00 O ATOM 253 CB ALA A 18 -6.202 6.657 -2.554 1.00 0.00 C ATOM 0 H ALA A 18 -5.391 6.323 -4.851 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.833 5.018 -2.435 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -6.523 6.572 -1.516 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -5.404 7.396 -2.627 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.045 6.971 -3.170 1.00 0.00 H new ATOM 259 N GLY A 19 -6.462 3.216 -2.087 1.00 0.00 N ATOM 260 CA GLY A 19 -7.414 2.145 -1.860 1.00 0.00 C ATOM 261 C GLY A 19 -6.958 0.827 -2.456 1.00 0.00 C ATOM 262 O GLY A 19 -7.780 -0.012 -2.825 1.00 0.00 O ATOM 0 H GLY A 19 -5.571 3.107 -1.603 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.568 2.021 -0.788 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.376 2.421 -2.291 1.00 0.00 H new ATOM 266 N THR A 20 -5.645 0.646 -2.552 1.00 0.00 N ATOM 267 CA THR A 20 -5.081 -0.578 -3.108 1.00 0.00 C ATOM 268 C THR A 20 -4.827 -1.607 -2.011 1.00 0.00 C ATOM 269 O THR A 20 -4.823 -1.277 -0.826 1.00 0.00 O ATOM 270 CB THR A 20 -3.779 -0.274 -3.849 1.00 0.00 C ATOM 271 OG1 THR A 20 -3.930 0.860 -4.684 1.00 0.00 O ATOM 272 CG2 THR A 20 -3.300 -1.420 -4.714 1.00 0.00 C ATOM 0 H THR A 20 -4.952 1.331 -2.252 1.00 0.00 H new ATOM 0 HA THR A 20 -5.802 -0.994 -3.812 1.00 0.00 H new ATOM 0 HB THR A 20 -3.039 -0.095 -3.069 1.00 0.00 H new ATOM 0 HG1 THR A 20 -4.067 1.657 -4.131 1.00 0.00 H new ATOM 0 HG21 THR A 20 -2.372 -1.137 -5.211 1.00 0.00 H new ATOM 0 HG22 THR A 20 -3.126 -2.298 -4.091 1.00 0.00 H new ATOM 0 HG23 THR A 20 -4.057 -1.651 -5.463 1.00 0.00 H new ATOM 280 N THR A 21 -4.616 -2.856 -2.415 1.00 0.00 N ATOM 281 CA THR A 21 -4.362 -3.933 -1.467 1.00 0.00 C ATOM 282 C THR A 21 -2.928 -3.876 -0.950 1.00 0.00 C ATOM 283 O THR A 21 -2.027 -3.401 -1.641 1.00 0.00 O ATOM 284 CB THR A 21 -4.626 -5.290 -2.121 1.00 0.00 C ATOM 285 OG1 THR A 21 -4.357 -5.237 -3.511 1.00 0.00 O ATOM 286 CG2 THR A 21 -6.050 -5.772 -1.947 1.00 0.00 C ATOM 0 H THR A 21 -4.616 -3.146 -3.393 1.00 0.00 H new ATOM 0 HA THR A 21 -5.039 -3.806 -0.623 1.00 0.00 H new ATOM 0 HB THR A 21 -3.959 -5.989 -1.616 1.00 0.00 H new ATOM 0 HG1 THR A 21 -4.530 -6.115 -3.911 1.00 0.00 H new ATOM 0 HG21 THR A 21 -6.169 -6.740 -2.435 1.00 0.00 H new ATOM 0 HG22 THR A 21 -6.273 -5.871 -0.885 1.00 0.00 H new ATOM 0 HG23 THR A 21 -6.735 -5.053 -2.396 1.00 0.00 H new ATOM 294 N CYS A 22 -2.724 -4.363 0.270 1.00 0.00 N ATOM 295 CA CYS A 22 -1.399 -4.367 0.880 1.00 0.00 C ATOM 296 C CYS A 22 -1.025 -5.767 1.358 1.00 0.00 C ATOM 297 O CYS A 22 -1.115 -6.073 2.547 1.00 0.00 O ATOM 298 CB CYS A 22 -1.351 -3.385 2.052 1.00 0.00 C ATOM 299 SG CYS A 22 -0.798 -1.710 1.596 1.00 0.00 S ATOM 0 H CYS A 22 -3.459 -4.760 0.855 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.677 -4.055 0.125 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.343 -3.320 2.498 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.683 -3.781 2.817 1.00 0.00 H new ATOM 304 N TRP A 23 -0.605 -6.613 0.423 1.00 0.00 N ATOM 305 CA TRP A 23 -0.217 -7.981 0.748 1.00 0.00 C ATOM 306 C TRP A 23 -1.387 -8.748 1.356 1.00 0.00 C ATOM 307 O TRP A 23 -1.761 -8.519 2.507 1.00 0.00 O ATOM 308 CB TRP A 23 0.967 -7.981 1.716 1.00 0.00 C ATOM 309 CG TRP A 23 1.624 -9.321 1.851 1.00 0.00 C ATOM 310 CD1 TRP A 23 2.279 -10.014 0.875 1.00 0.00 C ATOM 311 CD2 TRP A 23 1.688 -10.130 3.031 1.00 0.00 C ATOM 312 NE1 TRP A 23 2.747 -11.205 1.376 1.00 0.00 N ATOM 313 CE2 TRP A 23 2.397 -11.299 2.697 1.00 0.00 C ATOM 314 CE3 TRP A 23 1.215 -9.979 4.338 1.00 0.00 C ATOM 315 CZ2 TRP A 23 2.644 -12.310 3.623 1.00 0.00 C ATOM 316 CZ3 TRP A 23 1.461 -10.983 5.256 1.00 0.00 C ATOM 317 CH2 TRP A 23 2.170 -12.136 4.894 1.00 0.00 C ATOM 0 H TRP A 23 -0.525 -6.375 -0.566 1.00 0.00 H new ATOM 0 HA TRP A 23 0.079 -8.478 -0.176 1.00 0.00 H new ATOM 0 HB2 TRP A 23 1.705 -7.255 1.376 1.00 0.00 H new ATOM 0 HB3 TRP A 23 0.625 -7.652 2.697 1.00 0.00 H new ATOM 0 HD1 TRP A 23 2.410 -9.676 -0.142 1.00 0.00 H new ATOM 0 HE1 TRP A 23 3.270 -11.905 0.850 1.00 0.00 H new ATOM 0 HE3 TRP A 23 0.667 -9.094 4.625 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 3.190 -13.200 3.347 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 1.101 -10.877 6.269 1.00 0.00 H new ATOM 0 HH2 TRP A 23 2.346 -12.903 5.634 1.00 0.00 H new ATOM 328 N ARG A 24 -1.960 -9.659 0.577 1.00 0.00 N ATOM 329 CA ARG A 24 -3.088 -10.460 1.039 1.00 0.00 C ATOM 330 C ARG A 24 -2.795 -11.949 0.886 1.00 0.00 C ATOM 331 O ARG A 24 -2.211 -12.378 -0.109 1.00 0.00 O ATOM 332 CB ARG A 24 -4.353 -10.094 0.261 1.00 0.00 C ATOM 333 CG ARG A 24 -5.067 -8.867 0.804 1.00 0.00 C ATOM 334 CD ARG A 24 -6.181 -9.251 1.764 1.00 0.00 C ATOM 335 NE ARG A 24 -7.326 -8.349 1.663 1.00 0.00 N ATOM 336 CZ ARG A 24 -8.089 -8.238 0.579 1.00 0.00 C ATOM 337 NH1 ARG A 24 -7.834 -8.971 -0.499 1.00 0.00 N ATOM 338 NH2 ARG A 24 -9.111 -7.393 0.571 1.00 0.00 N ATOM 0 H ARG A 24 -1.662 -9.861 -0.377 1.00 0.00 H new ATOM 0 HA ARG A 24 -3.246 -10.246 2.096 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -4.090 -9.919 -0.782 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -5.039 -10.941 0.279 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -4.350 -8.224 1.315 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -5.481 -8.290 -0.023 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -6.504 -10.271 1.555 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -5.800 -9.240 2.785 1.00 0.00 H new ATOM 0 HE ARG A 24 -7.554 -7.770 2.471 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -7.050 -9.623 -0.498 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -8.422 -8.882 -1.327 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -9.312 -6.828 1.396 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -9.696 -7.308 -0.260 1.00 0.00 H new ATOM 352 N THR A 25 -3.206 -12.732 1.878 1.00 0.00 N ATOM 353 CA THR A 25 -2.988 -14.174 1.854 1.00 0.00 C ATOM 354 C THR A 25 -4.184 -14.915 2.444 1.00 0.00 C ATOM 355 O THR A 25 -4.034 -15.987 3.031 1.00 0.00 O ATOM 356 CB THR A 25 -1.718 -14.531 2.628 1.00 0.00 C ATOM 357 OG1 THR A 25 -1.463 -13.575 3.642 1.00 0.00 O ATOM 358 CG2 THR A 25 -0.486 -14.610 1.752 1.00 0.00 C ATOM 0 H THR A 25 -3.692 -12.393 2.708 1.00 0.00 H new ATOM 0 HA THR A 25 -2.870 -14.482 0.815 1.00 0.00 H new ATOM 0 HB THR A 25 -1.906 -15.517 3.053 1.00 0.00 H new ATOM 0 HG1 THR A 25 -0.648 -13.822 4.127 1.00 0.00 H new ATOM 0 HG21 THR A 25 0.379 -14.867 2.363 1.00 0.00 H new ATOM 0 HG22 THR A 25 -0.631 -15.374 0.989 1.00 0.00 H new ATOM 0 HG23 THR A 25 -0.318 -13.646 1.273 1.00 0.00 H new ATOM 366 N SER A 26 -5.370 -14.337 2.285 1.00 0.00 N ATOM 367 CA SER A 26 -6.592 -14.942 2.803 1.00 0.00 C ATOM 368 C SER A 26 -6.506 -15.141 4.313 1.00 0.00 C ATOM 369 O SER A 26 -7.139 -16.039 4.867 1.00 0.00 O ATOM 370 CB SER A 26 -6.851 -16.283 2.115 1.00 0.00 C ATOM 371 OG SER A 26 -6.344 -16.285 0.792 1.00 0.00 O ATOM 0 H SER A 26 -5.511 -13.450 1.801 1.00 0.00 H new ATOM 0 HA SER A 26 -7.420 -14.265 2.592 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.385 -17.085 2.687 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.922 -16.485 2.097 1.00 0.00 H new ATOM 0 HG SER A 26 -6.521 -17.154 0.375 1.00 0.00 H new ATOM 377 N VAL A 27 -5.720 -14.297 4.974 1.00 0.00 N ATOM 378 CA VAL A 27 -5.553 -14.381 6.421 1.00 0.00 C ATOM 379 C VAL A 27 -5.980 -13.085 7.100 1.00 0.00 C ATOM 380 O VAL A 27 -6.600 -13.105 8.163 1.00 0.00 O ATOM 381 CB VAL A 27 -4.093 -14.690 6.801 1.00 0.00 C ATOM 382 CG1 VAL A 27 -3.977 -14.973 8.291 1.00 0.00 C ATOM 383 CG2 VAL A 27 -3.565 -15.861 5.986 1.00 0.00 C ATOM 0 H VAL A 27 -5.189 -13.547 4.531 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.190 -15.195 6.766 1.00 0.00 H new ATOM 0 HB VAL A 27 -3.485 -13.815 6.573 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -2.938 -15.189 8.540 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -4.312 -14.102 8.854 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -4.598 -15.831 8.548 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -2.532 -16.064 6.268 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -4.175 -16.743 6.180 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -3.609 -15.615 4.925 1.00 0.00 H new ATOM 387 N SER A 28 -5.643 -11.962 6.480 1.00 0.00 N ATOM 388 CA SER A 28 -5.990 -10.653 7.022 1.00 0.00 C ATOM 389 C SER A 28 -6.398 -9.693 5.910 1.00 0.00 C ATOM 390 O SER A 28 -6.556 -10.095 4.757 1.00 0.00 O ATOM 391 CB SER A 28 -4.810 -10.074 7.805 1.00 0.00 C ATOM 392 OG SER A 28 -5.202 -8.929 8.544 1.00 0.00 O ATOM 0 H SER A 28 -5.129 -11.930 5.600 1.00 0.00 H new ATOM 0 HA SER A 28 -6.838 -10.780 7.695 1.00 0.00 H new ATOM 0 HB2 SER A 28 -4.413 -10.830 8.483 1.00 0.00 H new ATOM 0 HB3 SER A 28 -4.007 -9.809 7.117 1.00 0.00 H new ATOM 0 HG SER A 28 -4.431 -8.578 9.037 1.00 0.00 H new ATOM 398 N SER A 29 -6.566 -8.423 6.263 1.00 0.00 N ATOM 399 CA SER A 29 -6.956 -7.406 5.294 1.00 0.00 C ATOM 400 C SER A 29 -6.168 -6.118 5.510 1.00 0.00 C ATOM 401 O SER A 29 -5.706 -5.840 6.617 1.00 0.00 O ATOM 402 CB SER A 29 -8.456 -7.123 5.396 1.00 0.00 C ATOM 403 OG SER A 29 -8.931 -7.352 6.711 1.00 0.00 O ATOM 0 H SER A 29 -6.438 -8.074 7.213 1.00 0.00 H new ATOM 0 HA SER A 29 -6.732 -7.785 4.297 1.00 0.00 H new ATOM 0 HB2 SER A 29 -8.654 -6.090 5.109 1.00 0.00 H new ATOM 0 HB3 SER A 29 -8.997 -7.758 4.695 1.00 0.00 H new ATOM 0 HG SER A 29 -9.892 -7.162 6.749 1.00 0.00 H new ATOM 409 N HIS A 30 -6.018 -5.336 4.446 1.00 0.00 N ATOM 410 CA HIS A 30 -5.286 -4.077 4.520 1.00 0.00 C ATOM 411 C HIS A 30 -5.460 -3.270 3.238 1.00 0.00 C ATOM 412 O HIS A 30 -5.535 -3.832 2.145 1.00 0.00 O ATOM 413 CB HIS A 30 -3.800 -4.341 4.772 1.00 0.00 C ATOM 414 CG HIS A 30 -3.123 -3.255 5.549 1.00 0.00 C ATOM 415 ND1 HIS A 30 -1.772 -3.256 5.824 1.00 0.00 N ATOM 416 CD2 HIS A 30 -3.618 -2.127 6.111 1.00 0.00 C ATOM 417 CE1 HIS A 30 -1.465 -2.177 6.522 1.00 0.00 C ATOM 418 NE2 HIS A 30 -2.567 -1.475 6.708 1.00 0.00 N ATOM 0 H HIS A 30 -6.394 -5.552 3.523 1.00 0.00 H new ATOM 0 HA HIS A 30 -5.691 -3.498 5.350 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.693 -5.283 5.310 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -3.293 -4.462 3.815 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -4.647 -1.801 6.093 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -0.480 -1.914 6.879 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -2.628 -0.591 7.213 1.00 0.00 H new ATOM 427 N TYR A 31 -5.524 -1.950 3.379 1.00 0.00 N ATOM 428 CA TYR A 31 -5.690 -1.066 2.232 1.00 0.00 C ATOM 429 C TYR A 31 -4.761 0.139 2.335 1.00 0.00 C ATOM 430 O TYR A 31 -4.506 0.647 3.427 1.00 0.00 O ATOM 431 CB TYR A 31 -7.143 -0.598 2.128 1.00 0.00 C ATOM 432 CG TYR A 31 -8.140 -1.731 2.038 1.00 0.00 C ATOM 433 CD1 TYR A 31 -8.862 -2.137 3.153 1.00 0.00 C ATOM 434 CD2 TYR A 31 -8.359 -2.395 0.837 1.00 0.00 C ATOM 435 CE1 TYR A 31 -9.773 -3.172 3.075 1.00 0.00 C ATOM 436 CE2 TYR A 31 -9.270 -3.431 0.751 1.00 0.00 C ATOM 437 CZ TYR A 31 -9.974 -3.816 1.872 1.00 0.00 C ATOM 438 OH TYR A 31 -10.881 -4.847 1.790 1.00 0.00 O ATOM 0 H TYR A 31 -5.463 -1.469 4.277 1.00 0.00 H new ATOM 0 HA TYR A 31 -5.431 -1.626 1.333 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -7.381 0.016 2.997 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -7.249 0.038 1.249 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -8.708 -1.635 4.097 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -7.809 -2.097 -0.043 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -10.325 -3.476 3.952 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -9.430 -3.936 -0.190 1.00 0.00 H new ATOM 0 HH TYR A 31 -10.903 -5.191 0.873 1.00 0.00 H new ATOM 448 N CYS A 32 -4.259 0.593 1.191 1.00 0.00 N ATOM 449 CA CYS A 32 -3.358 1.739 1.154 1.00 0.00 C ATOM 450 C CYS A 32 -4.061 3.000 1.645 1.00 0.00 C ATOM 451 O CYS A 32 -5.279 3.015 1.823 1.00 0.00 O ATOM 452 CB CYS A 32 -2.832 1.955 -0.267 1.00 0.00 C ATOM 453 SG CYS A 32 -1.739 0.625 -0.864 1.00 0.00 S ATOM 0 H CYS A 32 -4.461 0.185 0.278 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.519 1.531 1.817 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -3.679 2.047 -0.947 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -2.290 2.900 -0.303 1.00 0.00 H new ATOM 458 N THR A 33 -3.285 4.057 1.864 1.00 0.00 N ATOM 459 CA THR A 33 -3.833 5.323 2.335 1.00 0.00 C ATOM 460 C THR A 33 -4.156 6.246 1.165 1.00 0.00 C ATOM 461 O THR A 33 -5.216 6.870 1.127 1.00 0.00 O ATOM 462 CB THR A 33 -2.847 6.008 3.283 1.00 0.00 C ATOM 463 OG1 THR A 33 -3.408 7.194 3.818 1.00 0.00 O ATOM 464 CG2 THR A 33 -1.538 6.378 2.620 1.00 0.00 C ATOM 0 H THR A 33 -2.275 4.061 1.723 1.00 0.00 H new ATOM 0 HA THR A 33 -4.757 5.112 2.873 1.00 0.00 H new ATOM 0 HB THR A 33 -2.645 5.278 4.067 1.00 0.00 H new ATOM 0 HG1 THR A 33 -2.763 7.617 4.423 1.00 0.00 H new ATOM 0 HG21 THR A 33 -0.885 6.860 3.348 1.00 0.00 H new ATOM 0 HG22 THR A 33 -1.056 5.478 2.240 1.00 0.00 H new ATOM 0 HG23 THR A 33 -1.729 7.064 1.794 1.00 0.00 H new ATOM 472 N GLY A 34 -3.234 6.329 0.211 1.00 0.00 N ATOM 473 CA GLY A 34 -3.438 7.178 -0.948 1.00 0.00 C ATOM 474 C GLY A 34 -2.541 8.400 -0.937 1.00 0.00 C ATOM 475 O GLY A 34 -2.961 9.491 -1.322 1.00 0.00 O ATOM 0 H GLY A 34 -2.348 5.823 0.220 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -3.251 6.602 -1.854 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -4.480 7.496 -0.982 1.00 0.00 H new ATOM 479 N ARG A 35 -1.301 8.217 -0.494 1.00 0.00 N ATOM 480 CA ARG A 35 -0.342 9.314 -0.434 1.00 0.00 C ATOM 481 C ARG A 35 1.087 8.786 -0.381 1.00 0.00 C ATOM 482 O ARG A 35 1.971 9.283 -1.080 1.00 0.00 O ATOM 483 CB ARG A 35 -0.618 10.195 0.785 1.00 0.00 C ATOM 484 CG ARG A 35 -0.290 11.663 0.561 1.00 0.00 C ATOM 485 CD ARG A 35 -1.191 12.280 -0.496 1.00 0.00 C ATOM 486 NE ARG A 35 -2.598 11.952 -0.276 1.00 0.00 N ATOM 487 CZ ARG A 35 -3.343 12.492 0.686 1.00 0.00 C ATOM 488 NH1 ARG A 35 -2.821 13.386 1.517 1.00 0.00 N ATOM 489 NH2 ARG A 35 -4.614 12.138 0.816 1.00 0.00 N ATOM 0 H ARG A 35 -0.937 7.320 -0.172 1.00 0.00 H new ATOM 0 HA ARG A 35 -0.456 9.912 -1.338 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -1.669 10.104 1.059 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -0.036 9.826 1.629 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -0.400 12.209 1.498 1.00 0.00 H new ATOM 0 HG3 ARG A 35 0.752 11.762 0.255 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -1.066 13.363 -0.491 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -0.887 11.928 -1.482 1.00 0.00 H new ATOM 0 HE ARG A 35 -3.035 11.270 -0.896 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -1.844 13.663 1.420 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -3.397 13.796 2.252 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -5.020 11.452 0.179 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -5.186 12.551 1.553 1.00 0.00 H new ATOM 503 N SER A 36 1.305 7.776 0.452 1.00 0.00 N ATOM 504 CA SER A 36 2.626 7.176 0.600 1.00 0.00 C ATOM 505 C SER A 36 2.554 5.660 0.451 1.00 0.00 C ATOM 506 O SER A 36 1.475 5.071 0.510 1.00 0.00 O ATOM 507 CB SER A 36 3.223 7.539 1.960 1.00 0.00 C ATOM 508 OG SER A 36 2.252 7.442 2.987 1.00 0.00 O ATOM 0 H SER A 36 0.583 7.354 1.036 1.00 0.00 H new ATOM 0 HA SER A 36 3.268 7.570 -0.188 1.00 0.00 H new ATOM 0 HB2 SER A 36 4.059 6.876 2.182 1.00 0.00 H new ATOM 0 HB3 SER A 36 3.621 8.553 1.927 1.00 0.00 H new ATOM 0 HG SER A 36 2.660 7.678 3.846 1.00 0.00 H new ATOM 514 N CYS A 37 3.711 5.035 0.257 1.00 0.00 N ATOM 515 CA CYS A 37 3.780 3.587 0.100 1.00 0.00 C ATOM 516 C CYS A 37 3.520 2.882 1.428 1.00 0.00 C ATOM 517 O CYS A 37 3.003 1.765 1.458 1.00 0.00 O ATOM 518 CB CYS A 37 5.148 3.179 -0.452 1.00 0.00 C ATOM 519 SG CYS A 37 5.066 2.164 -1.963 1.00 0.00 S ATOM 0 H CYS A 37 4.613 5.509 0.205 1.00 0.00 H new ATOM 0 HA CYS A 37 3.007 3.285 -0.606 1.00 0.00 H new ATOM 0 HB2 CYS A 37 5.726 4.079 -0.662 1.00 0.00 H new ATOM 0 HB3 CYS A 37 5.688 2.625 0.316 1.00 0.00 H new ATOM 524 N GLU A 38 3.881 3.541 2.524 1.00 0.00 N ATOM 525 CA GLU A 38 3.686 2.977 3.854 1.00 0.00 C ATOM 526 C GLU A 38 2.202 2.804 4.160 1.00 0.00 C ATOM 527 O GLU A 38 1.505 3.770 4.470 1.00 0.00 O ATOM 528 CB GLU A 38 4.335 3.873 4.911 1.00 0.00 C ATOM 529 CG GLU A 38 5.854 3.836 4.890 1.00 0.00 C ATOM 530 CD GLU A 38 6.476 4.972 5.679 1.00 0.00 C ATOM 531 OE1 GLU A 38 5.778 5.548 6.539 1.00 0.00 O ATOM 532 OE2 GLU A 38 7.661 5.285 5.436 1.00 0.00 O ATOM 0 H GLU A 38 4.310 4.466 2.517 1.00 0.00 H new ATOM 0 HA GLU A 38 4.160 1.996 3.878 1.00 0.00 H new ATOM 0 HB2 GLU A 38 4.003 4.900 4.759 1.00 0.00 H new ATOM 0 HB3 GLU A 38 3.986 3.568 5.898 1.00 0.00 H new ATOM 0 HG2 GLU A 38 6.196 2.885 5.298 1.00 0.00 H new ATOM 0 HG3 GLU A 38 6.201 3.883 3.858 1.00 0.00 H new ATOM 539 N CYS A 39 1.726 1.566 4.070 1.00 0.00 N ATOM 540 CA CYS A 39 0.324 1.266 4.337 1.00 0.00 C ATOM 541 C CYS A 39 -0.051 1.648 5.768 1.00 0.00 C ATOM 542 O CYS A 39 0.774 1.560 6.678 1.00 0.00 O ATOM 543 CB CYS A 39 0.046 -0.220 4.101 1.00 0.00 C ATOM 544 SG CYS A 39 -1.458 -0.550 3.126 1.00 0.00 S ATOM 0 H CYS A 39 2.290 0.755 3.815 1.00 0.00 H new ATOM 0 HA CYS A 39 -0.286 1.855 3.652 1.00 0.00 H new ATOM 0 HB2 CYS A 39 0.901 -0.662 3.590 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -0.042 -0.720 5.066 1.00 0.00 H new ATOM 549 N PRO A 40 -1.306 2.079 5.987 1.00 0.00 N ATOM 550 CA PRO A 40 -1.784 2.474 7.316 1.00 0.00 C ATOM 551 C PRO A 40 -1.527 1.398 8.367 1.00 0.00 C ATOM 552 O PRO A 40 -1.163 0.269 8.038 1.00 0.00 O ATOM 553 CB PRO A 40 -3.287 2.672 7.111 1.00 0.00 C ATOM 554 CG PRO A 40 -3.433 2.990 5.663 1.00 0.00 C ATOM 555 CD PRO A 40 -2.355 2.215 4.959 1.00 0.00 C ATOM 0 HA PRO A 40 -1.271 3.362 7.685 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -3.845 1.774 7.377 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -3.668 3.481 7.734 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -4.420 2.705 5.298 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -3.324 4.060 5.485 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -2.714 1.243 4.620 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -1.989 2.744 4.079 1.00 0.00 H new ATOM 563 N SER A 41 -1.718 1.757 9.632 1.00 0.00 N ATOM 564 CA SER A 41 -1.507 0.823 10.731 1.00 0.00 C ATOM 565 C SER A 41 -2.837 0.292 11.257 1.00 0.00 C ATOM 566 O SER A 41 -2.923 -0.845 11.721 1.00 0.00 O ATOM 567 CB SER A 41 -0.733 1.500 11.863 1.00 0.00 C ATOM 568 OG SER A 41 0.587 1.820 11.458 1.00 0.00 O ATOM 0 H SER A 41 -2.018 2.688 9.921 1.00 0.00 H new ATOM 0 HA SER A 41 -0.924 -0.017 10.353 1.00 0.00 H new ATOM 0 HB2 SER A 41 -1.252 2.407 12.171 1.00 0.00 H new ATOM 0 HB3 SER A 41 -0.701 0.841 12.731 1.00 0.00 H new ATOM 0 HG SER A 41 1.060 2.253 12.199 1.00 0.00 H new ATOM 574 N TYR A 42 -3.872 1.122 11.180 1.00 0.00 N ATOM 575 CA TYR A 42 -5.199 0.737 11.648 1.00 0.00 C ATOM 576 C TYR A 42 -6.186 0.663 10.485 1.00 0.00 C ATOM 577 O TYR A 42 -6.873 1.638 10.182 1.00 0.00 O ATOM 578 CB TYR A 42 -5.701 1.731 12.696 1.00 0.00 C ATOM 579 CG TYR A 42 -6.930 1.258 13.440 1.00 0.00 C ATOM 580 CD1 TYR A 42 -6.819 0.611 14.664 1.00 0.00 C ATOM 581 CD2 TYR A 42 -8.202 1.459 12.916 1.00 0.00 C ATOM 582 CE1 TYR A 42 -7.940 0.177 15.346 1.00 0.00 C ATOM 583 CE2 TYR A 42 -9.328 1.029 13.593 1.00 0.00 C ATOM 584 CZ TYR A 42 -9.192 0.389 14.806 1.00 0.00 C ATOM 585 OH TYR A 42 -10.310 -0.041 15.483 1.00 0.00 O ATOM 0 H TYR A 42 -3.818 2.066 10.798 1.00 0.00 H new ATOM 0 HA TYR A 42 -5.125 -0.251 12.101 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -4.904 1.923 13.414 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -5.925 2.679 12.207 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -5.841 0.444 15.090 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -8.312 1.959 11.965 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -7.837 -0.325 16.296 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -10.309 1.194 13.173 1.00 0.00 H new ATOM 0 HH TYR A 42 -11.112 0.187 14.968 1.00 0.00 H new ATOM 595 N PRO A 43 -6.269 -0.501 9.818 1.00 0.00 N ATOM 596 CA PRO A 43 -7.179 -0.697 8.684 1.00 0.00 C ATOM 597 C PRO A 43 -8.613 -0.302 9.017 1.00 0.00 C ATOM 598 O PRO A 43 -9.184 -0.770 10.002 1.00 0.00 O ATOM 599 CB PRO A 43 -7.089 -2.200 8.411 1.00 0.00 C ATOM 600 CG PRO A 43 -5.751 -2.600 8.930 1.00 0.00 C ATOM 601 CD PRO A 43 -5.485 -1.714 10.115 1.00 0.00 C ATOM 0 HA PRO A 43 -6.904 -0.078 7.830 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -7.888 -2.743 8.916 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -7.181 -2.415 7.346 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -5.743 -3.651 9.219 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -4.983 -2.473 8.167 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -5.805 -2.181 11.046 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -4.423 -1.491 10.219 1.00 0.00 H new ATOM 609 N GLY A 44 -9.190 0.564 8.190 1.00 0.00 N ATOM 610 CA GLY A 44 -10.553 1.008 8.414 1.00 0.00 C ATOM 611 C GLY A 44 -11.177 1.614 7.172 1.00 0.00 C ATOM 612 O GLY A 44 -12.048 2.479 7.266 1.00 0.00 O ATOM 0 H GLY A 44 -8.738 0.966 7.369 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -11.157 0.163 8.745 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -10.565 1.743 9.219 1.00 0.00 H new ATOM 616 N ASN A 45 -10.731 1.159 6.006 1.00 0.00 N ATOM 617 CA ASN A 45 -11.251 1.661 4.739 1.00 0.00 C ATOM 618 C ASN A 45 -11.868 0.533 3.918 1.00 0.00 C ATOM 619 O ASN A 45 -11.920 -0.614 4.361 1.00 0.00 O ATOM 620 CB ASN A 45 -10.137 2.340 3.940 1.00 0.00 C ATOM 621 CG ASN A 45 -9.641 3.610 4.603 1.00 0.00 C ATOM 622 OD1 ASN A 45 -9.666 3.736 5.827 1.00 0.00 O ATOM 623 ND2 ASN A 45 -9.186 4.560 3.794 1.00 0.00 N ATOM 0 H ASN A 45 -10.010 0.443 5.912 1.00 0.00 H new ATOM 0 HA ASN A 45 -12.029 2.392 4.958 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -9.304 1.647 3.821 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -10.502 2.574 2.940 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -8.839 5.437 4.182 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -9.184 4.412 2.785 1.00 0.00 H new ATOM 630 N GLY A 46 -12.334 0.868 2.719 1.00 0.00 N ATOM 631 CA GLY A 46 -12.940 -0.128 1.855 1.00 0.00 C ATOM 632 C GLY A 46 -12.482 -0.004 0.416 1.00 0.00 C ATOM 633 O GLY A 46 -11.728 0.945 0.112 1.00 0.00 O ATOM 634 OXT GLY A 46 -12.877 -0.855 -0.409 1.00 0.00 O ATOM 0 H GLY A 46 -12.303 1.811 2.331 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -12.696 -1.123 2.226 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -14.025 -0.029 1.897 1.00 0.00 H new TER 638 GLY A 46