USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 308 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0408 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.0485 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -119:sc= 0 (180deg=-1.11) USER MOD Single : A 20 THR OG1 : rot 101:sc= 0.0942 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.101 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 60:sc= -0.829 USER MOD Single : A 26 SER OG : rot 180:sc= -0.0334 USER MOD Single : A 28 SER OG : rot 180:sc= 0.122 USER MOD Single : A 29 SER OG : rot 180:sc= -0.745 USER MOD Single : A 30 HIS : no HE2:sc= -3.98! C(o=-4!,f=-5.4!) 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 -56:sc= 0.00603 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= -0.257 K(o=-0.26,f=-1.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -15.245 -7.202 9.760 1.00 0.00 N ATOM 2 CA ALA A 1 -14.734 -7.501 8.397 1.00 0.00 C ATOM 3 C ALA A 1 -15.879 -7.810 7.439 1.00 0.00 C ATOM 4 O ALA A 1 -16.257 -8.968 7.260 1.00 0.00 O ATOM 5 CB ALA A 1 -13.757 -8.667 8.444 1.00 0.00 C ATOM 0 H1 ALA A 1 -14.446 -6.995 10.393 1.00 0.00 H new ATOM 0 H2 ALA A 1 -15.878 -6.378 9.720 1.00 0.00 H new ATOM 0 H3 ALA A 1 -15.769 -8.024 10.122 1.00 0.00 H new ATOM 0 HA ALA A 1 -14.213 -6.617 8.029 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -13.390 -8.875 7.439 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -12.917 -8.412 9.091 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -14.262 -9.550 8.836 1.00 0.00 H new ATOM 13 N MET A 2 -16.428 -6.767 6.825 1.00 0.00 N ATOM 14 CA MET A 2 -17.530 -6.927 5.884 1.00 0.00 C ATOM 15 C MET A 2 -17.051 -6.747 4.448 1.00 0.00 C ATOM 16 O MET A 2 -17.184 -7.649 3.621 1.00 0.00 O ATOM 17 CB MET A 2 -18.641 -5.922 6.193 1.00 0.00 C ATOM 18 CG MET A 2 -19.188 -6.034 7.607 1.00 0.00 C ATOM 19 SD MET A 2 -20.696 -5.076 7.846 1.00 0.00 S ATOM 20 CE MET A 2 -21.157 -5.578 9.503 1.00 0.00 C ATOM 0 H MET A 2 -16.128 -5.802 6.962 1.00 0.00 H new ATOM 0 HA MET A 2 -17.923 -7.938 5.992 1.00 0.00 H new ATOM 0 HB2 MET A 2 -18.259 -4.913 6.039 1.00 0.00 H new ATOM 0 HB3 MET A 2 -19.457 -6.066 5.485 1.00 0.00 H new ATOM 0 HG2 MET A 2 -19.388 -7.081 7.833 1.00 0.00 H new ATOM 0 HG3 MET A 2 -18.431 -5.694 8.313 1.00 0.00 H new ATOM 0 HE1 MET A 2 -22.075 -5.068 9.795 1.00 0.00 H new ATOM 0 HE2 MET A 2 -21.317 -6.656 9.525 1.00 0.00 H new ATOM 0 HE3 MET A 2 -20.359 -5.315 10.198 1.00 0.00 H new ATOM 30 N ASP A 3 -16.492 -5.577 4.158 1.00 0.00 N ATOM 31 CA ASP A 3 -15.992 -5.278 2.821 1.00 0.00 C ATOM 32 C ASP A 3 -14.467 -5.322 2.788 1.00 0.00 C ATOM 33 O ASP A 3 -13.804 -4.914 3.741 1.00 0.00 O ATOM 34 CB ASP A 3 -16.484 -3.904 2.365 1.00 0.00 C ATOM 35 CG ASP A 3 -17.890 -3.952 1.800 1.00 0.00 C ATOM 36 OD1 ASP A 3 -18.593 -2.922 1.869 1.00 0.00 O ATOM 37 OD2 ASP A 3 -18.288 -5.019 1.287 1.00 0.00 O ATOM 0 H ASP A 3 -16.374 -4.820 4.831 1.00 0.00 H new ATOM 0 HA ASP A 3 -16.374 -6.037 2.139 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -16.457 -3.213 3.208 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -15.805 -3.510 1.609 1.00 0.00 H new ATOM 42 N CYS A 4 -13.919 -5.820 1.685 1.00 0.00 N ATOM 43 CA CYS A 4 -12.472 -5.917 1.527 1.00 0.00 C ATOM 44 C CYS A 4 -11.880 -4.584 1.084 1.00 0.00 C ATOM 45 O CYS A 4 -12.297 -4.012 0.077 1.00 0.00 O ATOM 46 CB CYS A 4 -12.118 -7.002 0.510 1.00 0.00 C ATOM 47 SG CYS A 4 -12.196 -8.698 1.171 1.00 0.00 S ATOM 0 H CYS A 4 -14.454 -6.163 0.887 1.00 0.00 H new ATOM 0 HA CYS A 4 -12.047 -6.181 2.495 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -12.796 -6.923 -0.339 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -11.112 -6.817 0.133 1.00 0.00 H new ATOM 52 N THR A 5 -10.902 -4.099 1.840 1.00 0.00 N ATOM 53 CA THR A 5 -10.244 -2.838 1.525 1.00 0.00 C ATOM 54 C THR A 5 -9.615 -2.891 0.136 1.00 0.00 C ATOM 55 O THR A 5 -8.485 -3.353 -0.027 1.00 0.00 O ATOM 56 CB THR A 5 -9.176 -2.529 2.572 1.00 0.00 C ATOM 57 OG1 THR A 5 -9.568 -3.014 3.845 1.00 0.00 O ATOM 58 CG2 THR A 5 -8.886 -1.051 2.714 1.00 0.00 C ATOM 0 H THR A 5 -10.547 -4.561 2.677 1.00 0.00 H new ATOM 0 HA THR A 5 -10.993 -2.046 1.535 1.00 0.00 H new ATOM 0 HB THR A 5 -8.273 -3.027 2.219 1.00 0.00 H new ATOM 0 HG1 THR A 5 -8.871 -2.808 4.502 1.00 0.00 H new ATOM 0 HG21 THR A 5 -8.119 -0.902 3.474 1.00 0.00 H new ATOM 0 HG22 THR A 5 -8.534 -0.656 1.761 1.00 0.00 H new ATOM 0 HG23 THR A 5 -9.796 -0.529 3.010 1.00 0.00 H new ATOM 66 N THR A 6 -10.355 -2.421 -0.863 1.00 0.00 N ATOM 67 CA THR A 6 -9.872 -2.421 -2.240 1.00 0.00 C ATOM 68 C THR A 6 -9.010 -1.194 -2.518 1.00 0.00 C ATOM 69 O THR A 6 -9.431 -0.061 -2.288 1.00 0.00 O ATOM 70 CB THR A 6 -11.049 -2.463 -3.215 1.00 0.00 C ATOM 71 OG1 THR A 6 -12.168 -1.779 -2.680 1.00 0.00 O ATOM 72 CG2 THR A 6 -11.491 -3.869 -3.559 1.00 0.00 C ATOM 0 H THR A 6 -11.292 -2.035 -0.745 1.00 0.00 H new ATOM 0 HA THR A 6 -9.259 -3.311 -2.382 1.00 0.00 H new ATOM 0 HB THR A 6 -10.689 -1.980 -4.124 1.00 0.00 H new ATOM 0 HG1 THR A 6 -12.910 -1.816 -3.319 1.00 0.00 H new ATOM 0 HG21 THR A 6 -12.329 -3.827 -4.254 1.00 0.00 H new ATOM 0 HG22 THR A 6 -10.663 -4.408 -4.020 1.00 0.00 H new ATOM 0 HG23 THR A 6 -11.799 -4.386 -2.650 1.00 0.00 H new ATOM 80 N GLY A 7 -7.799 -1.430 -3.014 1.00 0.00 N ATOM 81 CA GLY A 7 -6.894 -0.337 -3.317 1.00 0.00 C ATOM 82 C GLY A 7 -5.471 -0.810 -3.552 1.00 0.00 C ATOM 83 O GLY A 7 -5.194 -2.008 -3.484 1.00 0.00 O ATOM 0 H GLY A 7 -7.429 -2.360 -3.211 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.249 0.190 -4.202 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.905 0.378 -2.495 1.00 0.00 H new ATOM 87 N PRO A 8 -4.540 0.115 -3.843 1.00 0.00 N ATOM 88 CA PRO A 8 -3.139 -0.226 -4.100 1.00 0.00 C ATOM 89 C PRO A 8 -2.337 -0.492 -2.825 1.00 0.00 C ATOM 90 O PRO A 8 -1.236 -1.037 -2.886 1.00 0.00 O ATOM 91 CB PRO A 8 -2.611 1.021 -4.809 1.00 0.00 C ATOM 92 CG PRO A 8 -3.422 2.138 -4.249 1.00 0.00 C ATOM 93 CD PRO A 8 -4.786 1.566 -3.958 1.00 0.00 C ATOM 0 HA PRO A 8 -3.048 -1.148 -4.675 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -1.548 1.167 -4.617 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -2.732 0.945 -5.890 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -2.965 2.534 -3.342 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -3.490 2.963 -4.958 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -5.204 1.975 -3.038 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -5.493 1.790 -4.757 1.00 0.00 H new ATOM 101 N CYS A 9 -2.882 -0.101 -1.674 1.00 0.00 N ATOM 102 CA CYS A 9 -2.190 -0.302 -0.401 1.00 0.00 C ATOM 103 C CYS A 9 -2.732 -1.514 0.354 1.00 0.00 C ATOM 104 O CYS A 9 -2.569 -1.619 1.570 1.00 0.00 O ATOM 105 CB CYS A 9 -2.307 0.949 0.476 1.00 0.00 C ATOM 106 SG CYS A 9 -0.866 1.272 1.553 1.00 0.00 S ATOM 0 H CYS A 9 -3.792 0.353 -1.596 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.140 -0.488 -0.629 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.461 1.814 -0.169 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.195 0.855 1.101 1.00 0.00 H new ATOM 111 N CYS A 10 -3.372 -2.429 -0.365 1.00 0.00 N ATOM 112 CA CYS A 10 -3.925 -3.630 0.253 1.00 0.00 C ATOM 113 C CYS A 10 -3.544 -4.875 -0.539 1.00 0.00 C ATOM 114 O CYS A 10 -3.628 -4.893 -1.767 1.00 0.00 O ATOM 115 CB CYS A 10 -5.445 -3.524 0.359 1.00 0.00 C ATOM 116 SG CYS A 10 -6.020 -2.049 1.257 1.00 0.00 S ATOM 0 H CYS A 10 -3.521 -2.364 -1.372 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.505 -3.716 1.255 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -5.870 -3.515 -0.645 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -5.828 -4.414 0.859 1.00 0.00 H new ATOM 121 N ARG A 11 -3.124 -5.916 0.173 1.00 0.00 N ATOM 122 CA ARG A 11 -2.729 -7.168 -0.461 1.00 0.00 C ATOM 123 C ARG A 11 -3.847 -7.701 -1.354 1.00 0.00 C ATOM 124 O ARG A 11 -3.769 -7.614 -2.579 1.00 0.00 O ATOM 125 CB ARG A 11 -2.361 -8.209 0.599 1.00 0.00 C ATOM 126 CG ARG A 11 -1.958 -9.555 0.019 1.00 0.00 C ATOM 127 CD ARG A 11 -1.984 -10.647 1.076 1.00 0.00 C ATOM 128 NE ARG A 11 -3.264 -11.352 1.104 1.00 0.00 N ATOM 129 CZ ARG A 11 -3.453 -12.522 1.710 1.00 0.00 C ATOM 130 NH1 ARG A 11 -2.449 -13.121 2.338 1.00 0.00 N ATOM 131 NH2 ARG A 11 -4.648 -13.095 1.687 1.00 0.00 N ATOM 0 H ARG A 11 -3.049 -5.917 1.190 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.855 -6.973 -1.083 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -1.541 -7.824 1.204 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.211 -8.351 1.267 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.633 -9.819 -0.795 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -0.957 -9.484 -0.408 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -1.182 -11.359 0.881 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -1.790 -10.209 2.055 1.00 0.00 H new ATOM 0 HE ARG A 11 -4.059 -10.922 0.631 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -1.527 -12.685 2.358 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -2.599 -14.017 2.801 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -5.423 -12.639 1.205 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -4.793 -13.992 2.151 1.00 0.00 H new ATOM 145 N GLN A 12 -4.884 -8.253 -0.733 1.00 0.00 N ATOM 146 CA GLN A 12 -6.012 -8.798 -1.480 1.00 0.00 C ATOM 147 C GLN A 12 -7.336 -8.602 -0.740 1.00 0.00 C ATOM 148 O GLN A 12 -8.371 -9.107 -1.175 1.00 0.00 O ATOM 149 CB GLN A 12 -5.791 -10.286 -1.751 1.00 0.00 C ATOM 150 CG GLN A 12 -6.454 -10.778 -3.027 1.00 0.00 C ATOM 151 CD GLN A 12 -5.760 -11.991 -3.615 1.00 0.00 C ATOM 152 OE1 GLN A 12 -4.691 -11.879 -4.215 1.00 0.00 O ATOM 153 NE2 GLN A 12 -6.368 -13.160 -3.446 1.00 0.00 N ATOM 0 H GLN A 12 -4.967 -8.335 0.280 1.00 0.00 H new ATOM 0 HA GLN A 12 -6.072 -8.255 -2.423 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -4.720 -10.481 -1.810 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -6.174 -10.861 -0.908 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -7.495 -11.025 -2.819 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -6.458 -9.974 -3.763 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -7.253 -13.206 -2.942 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -5.949 -14.011 -3.820 1.00 0.00 H new ATOM 162 N CYS A 13 -7.309 -7.868 0.374 1.00 0.00 N ATOM 163 CA CYS A 13 -8.521 -7.620 1.153 1.00 0.00 C ATOM 164 C CYS A 13 -8.224 -6.815 2.417 1.00 0.00 C ATOM 165 O CYS A 13 -9.074 -6.060 2.890 1.00 0.00 O ATOM 166 CB CYS A 13 -9.193 -8.944 1.535 1.00 0.00 C ATOM 167 SG CYS A 13 -10.700 -8.753 2.542 1.00 0.00 S ATOM 0 H CYS A 13 -6.466 -7.438 0.754 1.00 0.00 H new ATOM 0 HA CYS A 13 -9.195 -7.036 0.526 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -9.445 -9.487 0.624 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -8.478 -9.557 2.084 1.00 0.00 H new ATOM 172 N LYS A 14 -7.026 -6.983 2.972 1.00 0.00 N ATOM 173 CA LYS A 14 -6.648 -6.272 4.187 1.00 0.00 C ATOM 174 C LYS A 14 -5.546 -5.256 3.915 1.00 0.00 C ATOM 175 O LYS A 14 -4.762 -5.408 2.978 1.00 0.00 O ATOM 176 CB LYS A 14 -6.189 -7.263 5.258 1.00 0.00 C ATOM 177 CG LYS A 14 -7.335 -7.964 5.970 1.00 0.00 C ATOM 178 CD LYS A 14 -6.883 -9.273 6.597 1.00 0.00 C ATOM 179 CE LYS A 14 -5.812 -9.044 7.652 1.00 0.00 C ATOM 180 NZ LYS A 14 -5.764 -10.153 8.644 1.00 0.00 N ATOM 0 H LYS A 14 -6.305 -7.602 2.601 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.526 -5.734 4.545 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.547 -8.013 4.796 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -5.584 -6.735 5.995 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -7.740 -7.310 6.742 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -8.141 -8.157 5.262 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -7.738 -9.776 7.048 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -6.496 -9.935 5.822 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.840 -8.948 7.168 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -6.006 -8.104 8.168 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -5.021 -9.959 9.346 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -6.683 -10.229 9.125 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.554 -11.047 8.156 1.00 0.00 H new ATOM 194 N LEU A 15 -5.491 -4.222 4.747 1.00 0.00 N ATOM 195 CA LEU A 15 -4.483 -3.179 4.607 1.00 0.00 C ATOM 196 C LEU A 15 -3.082 -3.768 4.719 1.00 0.00 C ATOM 197 O LEU A 15 -2.732 -4.372 5.734 1.00 0.00 O ATOM 198 CB LEU A 15 -4.686 -2.101 5.675 1.00 0.00 C ATOM 199 CG LEU A 15 -4.656 -0.661 5.160 1.00 0.00 C ATOM 200 CD1 LEU A 15 -3.400 -0.412 4.338 1.00 0.00 C ATOM 201 CD2 LEU A 15 -5.903 -0.364 4.339 1.00 0.00 C ATOM 0 H LEU A 15 -6.134 -4.084 5.527 1.00 0.00 H new ATOM 0 HA LEU A 15 -4.591 -2.726 3.621 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -5.643 -2.274 6.166 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -3.913 -2.215 6.435 1.00 0.00 H new ATOM 0 HG LEU A 15 -4.641 0.012 6.018 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -3.397 0.618 3.981 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -2.520 -0.583 4.958 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -3.382 -1.092 3.486 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -5.866 0.665 3.980 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -5.949 -1.044 3.488 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -6.788 -0.500 4.960 1.00 0.00 H new ATOM 213 N LYS A 16 -2.282 -3.592 3.673 1.00 0.00 N ATOM 214 CA LYS A 16 -0.919 -4.109 3.661 1.00 0.00 C ATOM 215 C LYS A 16 -0.137 -3.595 4.870 1.00 0.00 C ATOM 216 O LYS A 16 -0.351 -2.471 5.324 1.00 0.00 O ATOM 217 CB LYS A 16 -0.210 -3.709 2.365 1.00 0.00 C ATOM 218 CG LYS A 16 0.071 -4.881 1.439 1.00 0.00 C ATOM 219 CD LYS A 16 0.659 -4.417 0.116 1.00 0.00 C ATOM 220 CE LYS A 16 -0.410 -4.297 -0.957 1.00 0.00 C ATOM 221 NZ LYS A 16 0.177 -4.278 -2.326 1.00 0.00 N ATOM 0 H LYS A 16 -2.553 -3.096 2.824 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.964 -5.197 3.716 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.822 -2.978 1.837 1.00 0.00 H new ATOM 0 HB3 LYS A 16 0.731 -3.218 2.612 1.00 0.00 H new ATOM 0 HG2 LYS A 16 0.762 -5.571 1.923 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.852 -5.430 1.255 1.00 0.00 H new ATOM 0 HD2 LYS A 16 1.149 -3.453 0.253 1.00 0.00 H new ATOM 0 HD3 LYS A 16 1.425 -5.121 -0.209 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -1.105 -5.132 -0.872 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -0.985 -3.385 -0.796 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -0.063 -3.381 -2.794 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 1.211 -4.369 -2.262 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -0.207 -5.071 -2.879 1.00 0.00 H new ATOM 235 N PRO A 17 0.782 -4.414 5.410 1.00 0.00 N ATOM 236 CA PRO A 17 1.592 -4.033 6.572 1.00 0.00 C ATOM 237 C PRO A 17 2.482 -2.828 6.290 1.00 0.00 C ATOM 238 O PRO A 17 3.174 -2.781 5.274 1.00 0.00 O ATOM 239 CB PRO A 17 2.448 -5.276 6.845 1.00 0.00 C ATOM 240 CG PRO A 17 2.436 -6.044 5.567 1.00 0.00 C ATOM 241 CD PRO A 17 1.102 -5.770 4.935 1.00 0.00 C ATOM 0 HA PRO A 17 0.969 -3.738 7.416 1.00 0.00 H new ATOM 0 HB2 PRO A 17 3.463 -5.001 7.130 1.00 0.00 H new ATOM 0 HB3 PRO A 17 2.036 -5.866 7.664 1.00 0.00 H new ATOM 0 HG2 PRO A 17 3.250 -5.729 4.914 1.00 0.00 H new ATOM 0 HG3 PRO A 17 2.570 -7.110 5.751 1.00 0.00 H new ATOM 0 HD2 PRO A 17 1.154 -5.815 3.847 1.00 0.00 H new ATOM 0 HD3 PRO A 17 0.351 -6.495 5.248 1.00 0.00 H new ATOM 249 N ALA A 18 2.462 -1.855 7.197 1.00 0.00 N ATOM 250 CA ALA A 18 3.270 -0.650 7.047 1.00 0.00 C ATOM 251 C ALA A 18 4.729 -1.000 6.768 1.00 0.00 C ATOM 252 O ALA A 18 5.198 -2.078 7.132 1.00 0.00 O ATOM 253 CB ALA A 18 3.163 0.216 8.293 1.00 0.00 C ATOM 0 H ALA A 18 1.894 -1.878 8.044 1.00 0.00 H new ATOM 0 HA ALA A 18 2.887 -0.089 6.194 1.00 0.00 H new ATOM 0 HB1 ALA A 18 3.771 1.112 8.167 1.00 0.00 H new ATOM 0 HB2 ALA A 18 2.123 0.502 8.449 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.518 -0.345 9.158 1.00 0.00 H new ATOM 259 N GLY A 19 5.439 -0.087 6.116 1.00 0.00 N ATOM 260 CA GLY A 19 6.834 -0.325 5.796 1.00 0.00 C ATOM 261 C GLY A 19 7.007 -1.382 4.722 1.00 0.00 C ATOM 262 O GLY A 19 8.078 -1.974 4.592 1.00 0.00 O ATOM 0 H GLY A 19 5.074 0.813 5.803 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.292 0.606 5.463 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.363 -0.636 6.697 1.00 0.00 H new ATOM 266 N THR A 20 5.950 -1.618 3.950 1.00 0.00 N ATOM 267 CA THR A 20 5.987 -2.609 2.882 1.00 0.00 C ATOM 268 C THR A 20 5.523 -1.997 1.564 1.00 0.00 C ATOM 269 O THR A 20 4.486 -1.336 1.509 1.00 0.00 O ATOM 270 CB THR A 20 5.106 -3.807 3.240 1.00 0.00 C ATOM 271 OG1 THR A 20 5.541 -4.406 4.448 1.00 0.00 O ATOM 272 CG2 THR A 20 5.087 -4.883 2.175 1.00 0.00 C ATOM 0 H THR A 20 5.057 -1.135 4.045 1.00 0.00 H new ATOM 0 HA THR A 20 7.016 -2.948 2.765 1.00 0.00 H new ATOM 0 HB THR A 20 4.099 -3.402 3.338 1.00 0.00 H new ATOM 0 HG1 THR A 20 4.958 -4.121 5.183 1.00 0.00 H new ATOM 0 HG21 THR A 20 4.443 -5.701 2.496 1.00 0.00 H new ATOM 0 HG22 THR A 20 4.706 -4.466 1.243 1.00 0.00 H new ATOM 0 HG23 THR A 20 6.098 -5.258 2.018 1.00 0.00 H new ATOM 280 N THR A 21 6.295 -2.220 0.505 1.00 0.00 N ATOM 281 CA THR A 21 5.956 -1.688 -0.811 1.00 0.00 C ATOM 282 C THR A 21 4.541 -2.090 -1.209 1.00 0.00 C ATOM 283 O THR A 21 4.106 -3.211 -0.943 1.00 0.00 O ATOM 284 CB THR A 21 6.958 -2.172 -1.860 1.00 0.00 C ATOM 285 OG1 THR A 21 7.766 -3.215 -1.343 1.00 0.00 O ATOM 286 CG2 THR A 21 7.877 -1.074 -2.344 1.00 0.00 C ATOM 0 H THR A 21 7.157 -2.764 0.532 1.00 0.00 H new ATOM 0 HA THR A 21 6.003 -0.600 -0.759 1.00 0.00 H new ATOM 0 HB THR A 21 6.358 -2.524 -2.699 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.398 -3.511 -2.031 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.566 -1.477 -3.087 1.00 0.00 H new ATOM 0 HG22 THR A 21 7.286 -0.276 -2.793 1.00 0.00 H new ATOM 0 HG23 THR A 21 8.444 -0.676 -1.502 1.00 0.00 H new ATOM 294 N CYS A 22 3.823 -1.166 -1.835 1.00 0.00 N ATOM 295 CA CYS A 22 2.454 -1.425 -2.255 1.00 0.00 C ATOM 296 C CYS A 22 2.161 -0.807 -3.616 1.00 0.00 C ATOM 297 O CYS A 22 1.014 -0.483 -3.924 1.00 0.00 O ATOM 298 CB CYS A 22 1.479 -0.874 -1.217 1.00 0.00 C ATOM 299 SG CYS A 22 1.558 0.937 -1.011 1.00 0.00 S ATOM 0 H CYS A 22 4.166 -0.233 -2.062 1.00 0.00 H new ATOM 0 HA CYS A 22 2.328 -2.504 -2.341 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.465 -1.153 -1.503 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.681 -1.348 -0.256 1.00 0.00 H new ATOM 304 N TRP A 23 3.196 -0.647 -4.433 1.00 0.00 N ATOM 305 CA TRP A 23 3.022 -0.070 -5.758 1.00 0.00 C ATOM 306 C TRP A 23 4.156 -0.458 -6.697 1.00 0.00 C ATOM 307 O TRP A 23 3.940 -1.156 -7.687 1.00 0.00 O ATOM 308 CB TRP A 23 2.914 1.455 -5.673 1.00 0.00 C ATOM 309 CG TRP A 23 1.992 2.034 -6.702 1.00 0.00 C ATOM 310 CD1 TRP A 23 1.379 1.360 -7.716 1.00 0.00 C ATOM 311 CD2 TRP A 23 1.578 3.399 -6.821 1.00 0.00 C ATOM 312 NE1 TRP A 23 0.608 2.219 -8.458 1.00 0.00 N ATOM 313 CE2 TRP A 23 0.713 3.477 -7.928 1.00 0.00 C ATOM 314 CE3 TRP A 23 1.852 4.561 -6.099 1.00 0.00 C ATOM 315 CZ2 TRP A 23 0.122 4.671 -8.329 1.00 0.00 C ATOM 316 CZ3 TRP A 23 1.266 5.748 -6.498 1.00 0.00 C ATOM 317 CH2 TRP A 23 0.409 5.794 -7.604 1.00 0.00 C ATOM 0 H TRP A 23 4.155 -0.906 -4.203 1.00 0.00 H new ATOM 0 HA TRP A 23 2.095 -0.473 -6.166 1.00 0.00 H new ATOM 0 HB2 TRP A 23 2.562 1.734 -4.680 1.00 0.00 H new ATOM 0 HB3 TRP A 23 3.905 1.891 -5.795 1.00 0.00 H new ATOM 0 HD1 TRP A 23 1.485 0.302 -7.908 1.00 0.00 H new ATOM 0 HE1 TRP A 23 0.048 1.962 -9.271 1.00 0.00 H new ATOM 0 HE3 TRP A 23 2.510 4.534 -5.243 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -0.539 4.709 -9.182 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 1.473 6.654 -5.948 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -0.035 6.736 -7.890 1.00 0.00 H new ATOM 328 N LYS A 24 5.359 0.013 -6.389 1.00 0.00 N ATOM 329 CA LYS A 24 6.534 -0.269 -7.214 1.00 0.00 C ATOM 330 C LYS A 24 6.210 -0.066 -8.693 1.00 0.00 C ATOM 331 O LYS A 24 6.510 -0.915 -9.533 1.00 0.00 O ATOM 332 CB LYS A 24 7.037 -1.695 -6.968 1.00 0.00 C ATOM 333 CG LYS A 24 6.039 -2.776 -7.348 1.00 0.00 C ATOM 334 CD LYS A 24 6.705 -4.139 -7.447 1.00 0.00 C ATOM 335 CE LYS A 24 6.622 -4.896 -6.131 1.00 0.00 C ATOM 336 NZ LYS A 24 5.416 -5.767 -6.066 1.00 0.00 N ATOM 0 H LYS A 24 5.549 0.594 -5.572 1.00 0.00 H new ATOM 0 HA LYS A 24 7.324 0.427 -6.934 1.00 0.00 H new ATOM 0 HB2 LYS A 24 7.956 -1.848 -7.534 1.00 0.00 H new ATOM 0 HB3 LYS A 24 7.290 -1.803 -5.913 1.00 0.00 H new ATOM 0 HG2 LYS A 24 5.241 -2.813 -6.606 1.00 0.00 H new ATOM 0 HG3 LYS A 24 5.576 -2.526 -8.303 1.00 0.00 H new ATOM 0 HD2 LYS A 24 6.227 -4.722 -8.234 1.00 0.00 H new ATOM 0 HD3 LYS A 24 7.750 -4.015 -7.731 1.00 0.00 H new ATOM 0 HE2 LYS A 24 7.517 -5.505 -6.006 1.00 0.00 H new ATOM 0 HE3 LYS A 24 6.602 -4.186 -5.304 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 5.397 -6.265 -5.153 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 4.561 -5.183 -6.160 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 5.447 -6.462 -6.839 1.00 0.00 H new ATOM 350 N THR A 25 5.582 1.066 -8.990 1.00 0.00 N ATOM 351 CA THR A 25 5.188 1.408 -10.353 1.00 0.00 C ATOM 352 C THR A 25 6.407 1.657 -11.242 1.00 0.00 C ATOM 353 O THR A 25 6.622 2.771 -11.720 1.00 0.00 O ATOM 354 CB THR A 25 4.287 2.646 -10.326 1.00 0.00 C ATOM 355 OG1 THR A 25 3.111 2.391 -9.580 1.00 0.00 O ATOM 356 CG2 THR A 25 3.861 3.122 -11.697 1.00 0.00 C ATOM 0 H THR A 25 5.332 1.771 -8.296 1.00 0.00 H new ATOM 0 HA THR A 25 4.641 0.566 -10.776 1.00 0.00 H new ATOM 0 HB THR A 25 4.894 3.426 -9.866 1.00 0.00 H new ATOM 0 HG1 THR A 25 3.352 2.150 -8.661 1.00 0.00 H new ATOM 0 HG21 THR A 25 3.225 4.002 -11.595 1.00 0.00 H new ATOM 0 HG22 THR A 25 4.743 3.377 -12.284 1.00 0.00 H new ATOM 0 HG23 THR A 25 3.307 2.330 -12.201 1.00 0.00 H new ATOM 364 N SER A 26 7.203 0.611 -11.458 1.00 0.00 N ATOM 365 CA SER A 26 8.402 0.704 -12.286 1.00 0.00 C ATOM 366 C SER A 26 9.488 1.487 -11.565 1.00 0.00 C ATOM 367 O SER A 26 10.596 0.995 -11.354 1.00 0.00 O ATOM 368 CB SER A 26 8.082 1.365 -13.629 1.00 0.00 C ATOM 369 OG SER A 26 6.841 0.910 -14.139 1.00 0.00 O ATOM 0 H SER A 26 7.036 -0.316 -11.067 1.00 0.00 H new ATOM 0 HA SER A 26 8.764 -0.307 -12.474 1.00 0.00 H new ATOM 0 HB2 SER A 26 8.054 2.448 -13.507 1.00 0.00 H new ATOM 0 HB3 SER A 26 8.875 1.145 -14.344 1.00 0.00 H new ATOM 0 HG SER A 26 6.659 1.348 -14.996 1.00 0.00 H new ATOM 375 N VAL A 27 9.152 2.709 -11.191 1.00 0.00 N ATOM 376 CA VAL A 27 10.076 3.582 -10.489 1.00 0.00 C ATOM 377 C VAL A 27 9.430 4.151 -9.232 1.00 0.00 C ATOM 378 O VAL A 27 10.062 4.248 -8.181 1.00 0.00 O ATOM 379 CB VAL A 27 10.537 4.734 -11.401 1.00 0.00 C ATOM 380 CG1 VAL A 27 9.427 5.761 -11.590 1.00 0.00 C ATOM 381 CG2 VAL A 27 11.793 5.388 -10.846 1.00 0.00 C ATOM 0 H VAL A 27 8.236 3.122 -11.364 1.00 0.00 H new ATOM 0 HA VAL A 27 10.944 2.988 -10.203 1.00 0.00 H new ATOM 0 HB VAL A 27 10.774 4.316 -12.379 1.00 0.00 H new ATOM 0 HG11 VAL A 27 9.780 6.563 -12.238 1.00 0.00 H new ATOM 0 HG12 VAL A 27 8.561 5.281 -12.046 1.00 0.00 H new ATOM 0 HG13 VAL A 27 9.145 6.174 -10.622 1.00 0.00 H new ATOM 0 HG21 VAL A 27 12.102 6.199 -11.505 1.00 0.00 H new ATOM 0 HG22 VAL A 27 11.587 5.786 -9.852 1.00 0.00 H new ATOM 0 HG23 VAL A 27 12.591 4.648 -10.782 1.00 0.00 H new ATOM 391 N SER A 28 8.161 4.520 -9.356 1.00 0.00 N ATOM 392 CA SER A 28 7.411 5.076 -8.242 1.00 0.00 C ATOM 393 C SER A 28 7.005 3.979 -7.264 1.00 0.00 C ATOM 394 O SER A 28 5.915 3.416 -7.365 1.00 0.00 O ATOM 395 CB SER A 28 6.167 5.810 -8.754 1.00 0.00 C ATOM 396 OG SER A 28 6.140 5.845 -10.171 1.00 0.00 O ATOM 0 H SER A 28 7.629 4.443 -10.223 1.00 0.00 H new ATOM 0 HA SER A 28 8.052 5.786 -7.719 1.00 0.00 H new ATOM 0 HB2 SER A 28 5.270 5.314 -8.383 1.00 0.00 H new ATOM 0 HB3 SER A 28 6.154 6.827 -8.362 1.00 0.00 H new ATOM 0 HG SER A 28 5.336 6.317 -10.471 1.00 0.00 H new ATOM 402 N SER A 29 7.887 3.683 -6.315 1.00 0.00 N ATOM 403 CA SER A 29 7.618 2.658 -5.314 1.00 0.00 C ATOM 404 C SER A 29 7.175 3.302 -4.006 1.00 0.00 C ATOM 405 O SER A 29 7.964 3.961 -3.328 1.00 0.00 O ATOM 406 CB SER A 29 8.862 1.797 -5.083 1.00 0.00 C ATOM 407 OG SER A 29 8.524 0.424 -4.999 1.00 0.00 O ATOM 0 H SER A 29 8.794 4.139 -6.218 1.00 0.00 H new ATOM 0 HA SER A 29 6.815 2.018 -5.681 1.00 0.00 H new ATOM 0 HB2 SER A 29 9.571 1.951 -5.897 1.00 0.00 H new ATOM 0 HB3 SER A 29 9.359 2.109 -4.164 1.00 0.00 H new ATOM 0 HG SER A 29 9.336 -0.105 -4.853 1.00 0.00 H new ATOM 413 N HIS A 30 5.905 3.123 -3.666 1.00 0.00 N ATOM 414 CA HIS A 30 5.351 3.701 -2.449 1.00 0.00 C ATOM 415 C HIS A 30 5.026 2.622 -1.421 1.00 0.00 C ATOM 416 O HIS A 30 4.294 1.675 -1.709 1.00 0.00 O ATOM 417 CB HIS A 30 4.098 4.511 -2.786 1.00 0.00 C ATOM 418 CG HIS A 30 4.304 5.472 -3.917 1.00 0.00 C ATOM 419 ND1 HIS A 30 3.903 6.791 -3.876 1.00 0.00 N ATOM 420 CD2 HIS A 30 4.875 5.294 -5.132 1.00 0.00 C ATOM 421 CE1 HIS A 30 4.218 7.380 -5.018 1.00 0.00 C ATOM 422 NE2 HIS A 30 4.809 6.493 -5.794 1.00 0.00 N ATOM 0 H HIS A 30 5.239 2.582 -4.217 1.00 0.00 H new ATOM 0 HA HIS A 30 6.100 4.361 -2.011 1.00 0.00 H new ATOM 0 HB2 HIS A 30 3.289 3.827 -3.042 1.00 0.00 H new ATOM 0 HB3 HIS A 30 3.781 5.063 -1.901 1.00 0.00 H new ATOM 0 HD1 HIS A 30 3.437 7.242 -3.089 1.00 0.00 H new ATOM 0 HD2 HIS A 30 5.303 4.377 -5.510 1.00 0.00 H new ATOM 0 HE1 HIS A 30 4.024 8.412 -5.271 1.00 0.00 H new ATOM 431 N TYR A 31 5.578 2.775 -0.222 1.00 0.00 N ATOM 432 CA TYR A 31 5.353 1.818 0.856 1.00 0.00 C ATOM 433 C TYR A 31 4.015 2.074 1.539 1.00 0.00 C ATOM 434 O TYR A 31 3.533 3.206 1.576 1.00 0.00 O ATOM 435 CB TYR A 31 6.483 1.906 1.884 1.00 0.00 C ATOM 436 CG TYR A 31 7.727 1.139 1.494 1.00 0.00 C ATOM 437 CD1 TYR A 31 8.458 0.439 2.445 1.00 0.00 C ATOM 438 CD2 TYR A 31 8.171 1.116 0.178 1.00 0.00 C ATOM 439 CE1 TYR A 31 9.596 -0.262 2.096 1.00 0.00 C ATOM 440 CE2 TYR A 31 9.308 0.417 -0.179 1.00 0.00 C ATOM 441 CZ TYR A 31 10.017 -0.270 0.784 1.00 0.00 C ATOM 442 OH TYR A 31 11.150 -0.968 0.432 1.00 0.00 O ATOM 0 H TYR A 31 6.186 3.555 0.028 1.00 0.00 H new ATOM 0 HA TYR A 31 5.336 0.818 0.423 1.00 0.00 H new ATOM 0 HB2 TYR A 31 6.745 2.954 2.032 1.00 0.00 H new ATOM 0 HB3 TYR A 31 6.121 1.530 2.841 1.00 0.00 H new ATOM 0 HD1 TYR A 31 8.131 0.443 3.474 1.00 0.00 H new ATOM 0 HD2 TYR A 31 7.618 1.653 -0.578 1.00 0.00 H new ATOM 0 HE1 TYR A 31 10.153 -0.801 2.848 1.00 0.00 H new ATOM 0 HE2 TYR A 31 9.640 0.409 -1.207 1.00 0.00 H new ATOM 0 HH TYR A 31 11.307 -0.872 -0.530 1.00 0.00 H new ATOM 452 N CYS A 32 3.421 1.018 2.086 1.00 0.00 N ATOM 453 CA CYS A 32 2.142 1.136 2.774 1.00 0.00 C ATOM 454 C CYS A 32 2.336 1.710 4.171 1.00 0.00 C ATOM 455 O CYS A 32 3.394 1.549 4.779 1.00 0.00 O ATOM 456 CB CYS A 32 1.451 -0.229 2.869 1.00 0.00 C ATOM 457 SG CYS A 32 0.121 -0.503 1.650 1.00 0.00 S ATOM 0 H CYS A 32 3.805 0.073 2.066 1.00 0.00 H new ATOM 0 HA CYS A 32 1.511 1.812 2.197 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.202 -1.009 2.747 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.035 -0.340 3.870 1.00 0.00 H new ATOM 462 N THR A 33 1.303 2.370 4.679 1.00 0.00 N ATOM 463 CA THR A 33 1.353 2.957 6.010 1.00 0.00 C ATOM 464 C THR A 33 0.535 2.126 6.995 1.00 0.00 C ATOM 465 O THR A 33 0.252 2.568 8.108 1.00 0.00 O ATOM 466 CB THR A 33 0.830 4.394 5.979 1.00 0.00 C ATOM 467 OG1 THR A 33 -0.574 4.412 5.798 1.00 0.00 O ATOM 468 CG2 THR A 33 1.446 5.231 4.878 1.00 0.00 C ATOM 0 H THR A 33 0.420 2.512 4.188 1.00 0.00 H new ATOM 0 HA THR A 33 2.392 2.966 6.340 1.00 0.00 H new ATOM 0 HB THR A 33 1.110 4.825 6.940 1.00 0.00 H new ATOM 0 HG1 THR A 33 -0.890 5.340 5.783 1.00 0.00 H new ATOM 0 HG21 THR A 33 1.032 6.239 4.912 1.00 0.00 H new ATOM 0 HG22 THR A 33 2.526 5.278 5.017 1.00 0.00 H new ATOM 0 HG23 THR A 33 1.224 4.780 3.911 1.00 0.00 H new ATOM 476 N GLY A 34 0.157 0.917 6.575 1.00 0.00 N ATOM 477 CA GLY A 34 -0.627 0.040 7.430 1.00 0.00 C ATOM 478 C GLY A 34 -1.778 0.758 8.110 1.00 0.00 C ATOM 479 O GLY A 34 -1.893 0.734 9.336 1.00 0.00 O ATOM 0 H GLY A 34 0.381 0.531 5.658 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -1.020 -0.784 6.835 1.00 0.00 H new ATOM 0 HA3 GLY A 34 0.023 -0.396 8.189 1.00 0.00 H new ATOM 483 N ARG A 35 -2.629 1.401 7.317 1.00 0.00 N ATOM 484 CA ARG A 35 -3.769 2.130 7.862 1.00 0.00 C ATOM 485 C ARG A 35 -4.846 2.363 6.807 1.00 0.00 C ATOM 486 O ARG A 35 -6.038 2.239 7.088 1.00 0.00 O ATOM 487 CB ARG A 35 -3.312 3.470 8.442 1.00 0.00 C ATOM 488 CG ARG A 35 -4.280 4.056 9.456 1.00 0.00 C ATOM 489 CD ARG A 35 -4.302 5.575 9.393 1.00 0.00 C ATOM 490 NE ARG A 35 -2.955 6.141 9.384 1.00 0.00 N ATOM 491 CZ ARG A 35 -2.199 6.273 10.472 1.00 0.00 C ATOM 492 NH1 ARG A 35 -2.653 5.879 11.656 1.00 0.00 N ATOM 493 NH2 ARG A 35 -0.986 6.798 10.376 1.00 0.00 N ATOM 0 H ARG A 35 -2.552 1.432 6.300 1.00 0.00 H new ATOM 0 HA ARG A 35 -4.201 1.519 8.655 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -2.339 3.339 8.915 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -3.177 4.182 7.628 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -5.282 3.669 9.270 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -3.996 3.737 10.459 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -4.835 5.893 8.497 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -4.854 5.966 10.248 1.00 0.00 H new ATOM 0 HE ARG A 35 -2.571 6.453 8.492 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -3.585 5.473 11.735 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -2.069 5.983 12.486 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -0.632 7.101 9.469 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -0.407 6.899 11.209 1.00 0.00 H new ATOM 507 N SER A 36 -4.424 2.710 5.596 1.00 0.00 N ATOM 508 CA SER A 36 -5.365 2.967 4.510 1.00 0.00 C ATOM 509 C SER A 36 -4.955 2.241 3.233 1.00 0.00 C ATOM 510 O SER A 36 -3.776 1.962 3.014 1.00 0.00 O ATOM 511 CB SER A 36 -5.465 4.470 4.243 1.00 0.00 C ATOM 512 OG SER A 36 -6.756 4.820 3.775 1.00 0.00 O ATOM 0 H SER A 36 -3.442 2.820 5.342 1.00 0.00 H new ATOM 0 HA SER A 36 -6.339 2.587 4.818 1.00 0.00 H new ATOM 0 HB2 SER A 36 -5.245 5.020 5.158 1.00 0.00 H new ATOM 0 HB3 SER A 36 -4.716 4.762 3.507 1.00 0.00 H new ATOM 0 HG SER A 36 -6.795 5.786 3.613 1.00 0.00 H new ATOM 518 N CYS A 37 -5.940 1.944 2.390 1.00 0.00 N ATOM 519 CA CYS A 37 -5.693 1.257 1.129 1.00 0.00 C ATOM 520 C CYS A 37 -5.017 2.184 0.122 1.00 0.00 C ATOM 521 O CYS A 37 -4.523 1.736 -0.912 1.00 0.00 O ATOM 522 CB CYS A 37 -7.006 0.733 0.549 1.00 0.00 C ATOM 523 SG CYS A 37 -6.886 -0.925 -0.191 1.00 0.00 S ATOM 0 H CYS A 37 -6.920 2.170 2.560 1.00 0.00 H new ATOM 0 HA CYS A 37 -5.025 0.419 1.327 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -7.757 0.712 1.339 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -7.360 1.432 -0.209 1.00 0.00 H new ATOM 528 N GLU A 38 -5.001 3.478 0.427 1.00 0.00 N ATOM 529 CA GLU A 38 -4.387 4.463 -0.456 1.00 0.00 C ATOM 530 C GLU A 38 -2.899 4.615 -0.154 1.00 0.00 C ATOM 531 O GLU A 38 -2.519 5.175 0.874 1.00 0.00 O ATOM 532 CB GLU A 38 -5.089 5.815 -0.313 1.00 0.00 C ATOM 533 CG GLU A 38 -4.538 6.887 -1.239 1.00 0.00 C ATOM 534 CD GLU A 38 -4.681 8.283 -0.665 1.00 0.00 C ATOM 535 OE1 GLU A 38 -5.102 9.192 -1.412 1.00 0.00 O ATOM 536 OE2 GLU A 38 -4.373 8.467 0.531 1.00 0.00 O ATOM 0 H GLU A 38 -5.406 3.868 1.278 1.00 0.00 H new ATOM 0 HA GLU A 38 -4.496 4.111 -1.482 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -6.153 5.686 -0.513 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -4.997 6.155 0.718 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -3.485 6.685 -1.436 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -5.057 6.837 -2.196 1.00 0.00 H new ATOM 543 N CYS A 39 -2.062 4.114 -1.057 1.00 0.00 N ATOM 544 CA CYS A 39 -0.615 4.196 -0.887 1.00 0.00 C ATOM 545 C CYS A 39 -0.150 5.651 -0.901 1.00 0.00 C ATOM 546 O CYS A 39 -0.742 6.493 -1.577 1.00 0.00 O ATOM 547 CB CYS A 39 0.097 3.413 -1.993 1.00 0.00 C ATOM 548 SG CYS A 39 -0.140 1.608 -1.902 1.00 0.00 S ATOM 0 H CYS A 39 -2.360 3.647 -1.913 1.00 0.00 H new ATOM 0 HA CYS A 39 -0.362 3.758 0.079 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -0.260 3.767 -2.960 1.00 0.00 H new ATOM 0 HB3 CYS A 39 1.164 3.631 -1.948 1.00 0.00 H new ATOM 553 N PRO A 40 0.921 5.966 -0.154 1.00 0.00 N ATOM 554 CA PRO A 40 1.463 7.327 -0.087 1.00 0.00 C ATOM 555 C PRO A 40 1.726 7.912 -1.470 1.00 0.00 C ATOM 556 O PRO A 40 1.526 7.245 -2.485 1.00 0.00 O ATOM 557 CB PRO A 40 2.776 7.152 0.678 1.00 0.00 C ATOM 558 CG PRO A 40 2.577 5.923 1.496 1.00 0.00 C ATOM 559 CD PRO A 40 1.689 5.024 0.681 1.00 0.00 C ATOM 0 HA PRO A 40 0.768 8.019 0.389 1.00 0.00 H new ATOM 0 HB2 PRO A 40 3.620 7.042 -0.003 1.00 0.00 H new ATOM 0 HB3 PRO A 40 2.986 8.017 1.307 1.00 0.00 H new ATOM 0 HG2 PRO A 40 3.530 5.439 1.712 1.00 0.00 H new ATOM 0 HG3 PRO A 40 2.116 6.162 2.454 1.00 0.00 H new ATOM 0 HD2 PRO A 40 2.269 4.330 0.073 1.00 0.00 H new ATOM 0 HD3 PRO A 40 1.036 4.424 1.314 1.00 0.00 H new ATOM 567 N SER A 41 2.174 9.162 -1.504 1.00 0.00 N ATOM 568 CA SER A 41 2.464 9.836 -2.764 1.00 0.00 C ATOM 569 C SER A 41 3.941 10.205 -2.859 1.00 0.00 C ATOM 570 O SER A 41 4.296 11.258 -3.389 1.00 0.00 O ATOM 571 CB SER A 41 1.603 11.093 -2.905 1.00 0.00 C ATOM 572 OG SER A 41 1.456 11.462 -4.265 1.00 0.00 O ATOM 0 H SER A 41 2.344 9.729 -0.673 1.00 0.00 H new ATOM 0 HA SER A 41 2.228 9.148 -3.576 1.00 0.00 H new ATOM 0 HB2 SER A 41 0.622 10.916 -2.465 1.00 0.00 H new ATOM 0 HB3 SER A 41 2.058 11.913 -2.350 1.00 0.00 H new ATOM 0 HG SER A 41 2.341 11.584 -4.668 1.00 0.00 H new ATOM 578 N TYR A 42 4.798 9.331 -2.342 1.00 0.00 N ATOM 579 CA TYR A 42 6.238 9.565 -2.369 1.00 0.00 C ATOM 580 C TYR A 42 7.004 8.244 -2.358 1.00 0.00 C ATOM 581 O TYR A 42 6.549 7.258 -1.777 1.00 0.00 O ATOM 582 CB TYR A 42 6.660 10.425 -1.177 1.00 0.00 C ATOM 583 CG TYR A 42 6.474 9.745 0.161 1.00 0.00 C ATOM 584 CD1 TYR A 42 5.240 9.750 0.800 1.00 0.00 C ATOM 585 CD2 TYR A 42 7.533 9.097 0.785 1.00 0.00 C ATOM 586 CE1 TYR A 42 5.067 9.130 2.022 1.00 0.00 C ATOM 587 CE2 TYR A 42 7.367 8.474 2.007 1.00 0.00 C ATOM 588 CZ TYR A 42 6.133 8.493 2.622 1.00 0.00 C ATOM 589 OH TYR A 42 5.964 7.874 3.839 1.00 0.00 O ATOM 0 H TYR A 42 4.521 8.455 -1.899 1.00 0.00 H new ATOM 0 HA TYR A 42 6.478 10.095 -3.291 1.00 0.00 H new ATOM 0 HB2 TYR A 42 7.708 10.700 -1.292 1.00 0.00 H new ATOM 0 HB3 TYR A 42 6.085 11.351 -1.187 1.00 0.00 H new ATOM 0 HD1 TYR A 42 4.402 10.247 0.333 1.00 0.00 H new ATOM 0 HD2 TYR A 42 8.501 9.080 0.307 1.00 0.00 H new ATOM 0 HE1 TYR A 42 4.101 9.144 2.505 1.00 0.00 H new ATOM 0 HE2 TYR A 42 8.200 7.974 2.479 1.00 0.00 H new ATOM 0 HH TYR A 42 6.812 7.472 4.122 1.00 0.00 H new ATOM 599 N PRO A 43 8.182 8.206 -3.003 1.00 0.00 N ATOM 600 CA PRO A 43 9.010 6.997 -3.065 1.00 0.00 C ATOM 601 C PRO A 43 9.651 6.666 -1.721 1.00 0.00 C ATOM 602 O PRO A 43 9.290 7.236 -0.692 1.00 0.00 O ATOM 603 CB PRO A 43 10.082 7.354 -4.096 1.00 0.00 C ATOM 604 CG PRO A 43 10.184 8.838 -4.035 1.00 0.00 C ATOM 605 CD PRO A 43 8.799 9.336 -3.723 1.00 0.00 C ATOM 0 HA PRO A 43 8.426 6.115 -3.327 1.00 0.00 H new ATOM 0 HB2 PRO A 43 11.035 6.881 -3.857 1.00 0.00 H new ATOM 0 HB3 PRO A 43 9.800 7.017 -5.094 1.00 0.00 H new ATOM 0 HG2 PRO A 43 10.893 9.149 -3.268 1.00 0.00 H new ATOM 0 HG3 PRO A 43 10.541 9.244 -4.982 1.00 0.00 H new ATOM 0 HD2 PRO A 43 8.825 10.237 -3.110 1.00 0.00 H new ATOM 0 HD3 PRO A 43 8.247 9.583 -4.630 1.00 0.00 H new ATOM 613 N GLY A 44 10.605 5.740 -1.739 1.00 0.00 N ATOM 614 CA GLY A 44 11.281 5.349 -0.517 1.00 0.00 C ATOM 615 C GLY A 44 12.257 6.403 -0.031 1.00 0.00 C ATOM 616 O GLY A 44 11.953 7.162 0.889 1.00 0.00 O ATOM 0 H GLY A 44 10.921 5.254 -2.578 1.00 0.00 H new ATOM 0 HA2 GLY A 44 10.540 5.159 0.259 1.00 0.00 H new ATOM 0 HA3 GLY A 44 11.815 4.413 -0.684 1.00 0.00 H new ATOM 620 N ASN A 45 13.432 6.449 -0.650 1.00 0.00 N ATOM 621 CA ASN A 45 14.456 7.418 -0.275 1.00 0.00 C ATOM 622 C ASN A 45 14.349 8.679 -1.126 1.00 0.00 C ATOM 623 O ASN A 45 14.738 8.686 -2.294 1.00 0.00 O ATOM 624 CB ASN A 45 15.848 6.803 -0.425 1.00 0.00 C ATOM 625 CG ASN A 45 16.035 5.576 0.446 1.00 0.00 C ATOM 626 OD1 ASN A 45 15.247 4.633 0.387 1.00 0.00 O ATOM 627 ND2 ASN A 45 17.084 5.583 1.261 1.00 0.00 N ATOM 0 H ASN A 45 13.699 5.827 -1.413 1.00 0.00 H new ATOM 0 HA ASN A 45 14.298 7.692 0.768 1.00 0.00 H new ATOM 0 HB2 ASN A 45 16.012 6.533 -1.468 1.00 0.00 H new ATOM 0 HB3 ASN A 45 16.601 7.547 -0.166 1.00 0.00 H new ATOM 0 HD21 ASN A 45 17.262 4.785 1.871 1.00 0.00 H new ATOM 0 HD22 ASN A 45 17.712 6.387 1.277 1.00 0.00 H new ATOM 634 N GLY A 46 13.821 9.744 -0.533 1.00 0.00 N ATOM 635 CA GLY A 46 13.673 10.996 -1.252 1.00 0.00 C ATOM 636 C GLY A 46 13.813 12.204 -0.347 1.00 0.00 C ATOM 637 O GLY A 46 14.113 13.301 -0.864 1.00 0.00 O ATOM 638 OXT GLY A 46 13.622 12.054 0.878 1.00 0.00 O ATOM 0 H GLY A 46 13.493 9.763 0.433 1.00 0.00 H new ATOM 0 HA2 GLY A 46 14.422 11.049 -2.042 1.00 0.00 H new ATOM 0 HA3 GLY A 46 12.697 11.020 -1.737 1.00 0.00 H new TER 642 GLY A 46