USER MOD reduce.3.24.130724 H: found=0, std=0, add=273, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 274 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 2 THR OG1 : rot 36:sc= 0.919 USER MOD Set 1.2: A 13 LYS NZ :NH3+ -146:sc= 0.179 (180deg=-2.49!) USER MOD Single : A 3 THR OG1 : rot 112:sc= 0.827 USER MOD Single : A 9 GLN : amide:sc= -1.64! C(o=-1.6!,f=-1.6!) USER MOD Single : A 10 CYS SG : rot 164:sc= -20! USER MOD Single : A 11 LYS NZ :NH3+ 147:sc= -1.87! (180deg=-4.77!) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot -48:sc= 0.282 USER MOD Single : A 21 LYS NZ :NH3+ 148:sc= -0.274 (180deg=-1.4!) USER MOD Single : A 22 THR OG1 : rot -99:sc= 1.55 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot -2:sc= 0.599 USER MOD Single : A 26 SER OG : rot -140:sc= 0 USER MOD Single : A 27 HIS :FLIP no HD1:sc= -6.63! C(o=-8.2!,f=-6.6!) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 SER OG : rot -52:sc= 0.0193 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 11 N THR A 2 -1.007 -5.499 2.557 1.00 0.00 N ATOM 12 CA THR A 2 -1.846 -6.290 1.673 1.00 0.00 C ATOM 13 C THR A 2 -1.193 -7.647 1.393 1.00 0.00 C ATOM 14 O THR A 2 -1.859 -8.680 1.435 1.00 0.00 O ATOM 15 CB THR A 2 -2.110 -5.470 0.410 1.00 0.00 C ATOM 16 OG1 THR A 2 -3.280 -4.720 0.721 1.00 0.00 O ATOM 17 CG2 THR A 2 -2.529 -6.341 -0.776 1.00 0.00 C ATOM 0 HA THR A 2 -2.807 -6.515 2.136 1.00 0.00 H new ATOM 0 HB THR A 2 -1.214 -4.908 0.148 1.00 0.00 H new ATOM 0 HG1 THR A 2 -3.265 -4.468 1.668 1.00 0.00 H new ATOM 0 HG21 THR A 2 -2.704 -5.710 -1.647 1.00 0.00 H new ATOM 0 HG22 THR A 2 -1.738 -7.056 -1.000 1.00 0.00 H new ATOM 0 HG23 THR A 2 -3.444 -6.878 -0.527 1.00 0.00 H new ATOM 25 N THR A 3 0.099 -7.598 1.112 1.00 0.00 N ATOM 26 CA THR A 3 0.848 -8.810 0.825 1.00 0.00 C ATOM 27 C THR A 3 1.908 -9.051 1.902 1.00 0.00 C ATOM 28 O THR A 3 1.700 -9.848 2.815 1.00 0.00 O ATOM 29 CB THR A 3 1.433 -8.682 -0.584 1.00 0.00 C ATOM 30 OG1 THR A 3 0.288 -8.591 -1.427 1.00 0.00 O ATOM 31 CG2 THR A 3 2.135 -9.960 -1.045 1.00 0.00 C ATOM 0 H THR A 3 0.647 -6.739 1.077 1.00 0.00 H new ATOM 0 HA THR A 3 0.202 -9.688 0.847 1.00 0.00 H new ATOM 0 HB THR A 3 2.138 -7.852 -0.610 1.00 0.00 H new ATOM 0 HG1 THR A 3 0.237 -7.692 -1.813 1.00 0.00 H new ATOM 0 HG21 THR A 3 2.531 -9.815 -2.050 1.00 0.00 H new ATOM 0 HG22 THR A 3 2.952 -10.193 -0.362 1.00 0.00 H new ATOM 0 HG23 THR A 3 1.422 -10.785 -1.052 1.00 0.00 H new ATOM 39 N GLY A 4 3.022 -8.346 1.759 1.00 0.00 N ATOM 40 CA GLY A 4 4.114 -8.474 2.709 1.00 0.00 C ATOM 41 C GLY A 4 4.291 -7.187 3.516 1.00 0.00 C ATOM 42 O GLY A 4 3.357 -6.725 4.169 1.00 0.00 O ATOM 0 H GLY A 4 3.191 -7.685 1.000 1.00 0.00 H new ATOM 0 HA2 GLY A 4 3.918 -9.307 3.384 1.00 0.00 H new ATOM 0 HA3 GLY A 4 5.038 -8.705 2.178 1.00 0.00 H new ATOM 46 N PRO A 5 5.529 -6.628 3.444 1.00 0.00 N ATOM 47 CA PRO A 5 5.840 -5.403 4.160 1.00 0.00 C ATOM 48 C PRO A 5 5.214 -4.189 3.469 1.00 0.00 C ATOM 49 O PRO A 5 5.035 -3.141 4.089 1.00 0.00 O ATOM 50 CB PRO A 5 7.358 -5.346 4.201 1.00 0.00 C ATOM 51 CG PRO A 5 7.840 -6.290 3.111 1.00 0.00 C ATOM 52 CD PRO A 5 6.660 -7.146 2.681 1.00 0.00 C ATOM 0 HA PRO A 5 5.427 -5.389 5.169 1.00 0.00 H new ATOM 0 HB2 PRO A 5 7.716 -4.331 4.025 1.00 0.00 H new ATOM 0 HB3 PRO A 5 7.734 -5.652 5.177 1.00 0.00 H new ATOM 0 HG2 PRO A 5 8.232 -5.727 2.264 1.00 0.00 H new ATOM 0 HG3 PRO A 5 8.652 -6.917 3.480 1.00 0.00 H new ATOM 0 HD2 PRO A 5 6.483 -7.067 1.608 1.00 0.00 H new ATOM 0 HD3 PRO A 5 6.835 -8.200 2.898 1.00 0.00 H new ATOM 60 N CYS A 6 4.898 -4.371 2.195 1.00 0.00 N ATOM 61 CA CYS A 6 4.296 -3.305 1.414 1.00 0.00 C ATOM 62 C CYS A 6 5.413 -2.556 0.683 1.00 0.00 C ATOM 63 O CYS A 6 6.541 -2.488 1.168 1.00 0.00 O ATOM 64 CB CYS A 6 3.457 -2.369 2.286 1.00 0.00 C ATOM 65 SG CYS A 6 4.297 -0.818 2.773 1.00 0.00 S ATOM 0 H CYS A 6 5.048 -5.241 1.685 1.00 0.00 H new ATOM 0 HA CYS A 6 3.606 -3.730 0.685 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.542 -2.117 1.749 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.160 -2.904 3.188 1.00 0.00 H new ATOM 70 N CYS A 7 5.059 -2.014 -0.473 1.00 0.00 N ATOM 71 CA CYS A 7 6.017 -1.274 -1.276 1.00 0.00 C ATOM 72 C CYS A 7 6.626 -2.231 -2.303 1.00 0.00 C ATOM 73 O CYS A 7 7.786 -2.082 -2.684 1.00 0.00 O ATOM 74 CB CYS A 7 7.090 -0.610 -0.409 1.00 0.00 C ATOM 75 SG CYS A 7 7.369 1.165 -0.756 1.00 0.00 S ATOM 0 H CYS A 7 4.122 -2.073 -0.872 1.00 0.00 H new ATOM 0 HA CYS A 7 5.508 -0.462 -1.795 1.00 0.00 H new ATOM 0 HB2 CYS A 7 6.810 -0.721 0.639 1.00 0.00 H new ATOM 0 HB3 CYS A 7 8.030 -1.145 -0.546 1.00 0.00 H new ATOM 80 N ARG A 8 5.816 -3.192 -2.722 1.00 0.00 N ATOM 81 CA ARG A 8 6.259 -4.172 -3.697 1.00 0.00 C ATOM 82 C ARG A 8 5.196 -5.257 -3.881 1.00 0.00 C ATOM 83 O ARG A 8 5.290 -6.075 -4.796 1.00 0.00 O ATOM 84 CB ARG A 8 7.574 -4.825 -3.263 1.00 0.00 C ATOM 85 CG ARG A 8 8.074 -5.809 -4.323 1.00 0.00 C ATOM 86 CD ARG A 8 8.217 -5.124 -5.683 1.00 0.00 C ATOM 87 NE ARG A 8 8.762 -6.077 -6.675 1.00 0.00 N ATOM 88 CZ ARG A 8 8.003 -6.899 -7.430 1.00 0.00 C ATOM 89 NH1 ARG A 8 6.659 -6.892 -7.312 1.00 0.00 N ATOM 90 NH2 ARG A 8 8.596 -7.712 -8.286 1.00 0.00 N ATOM 0 H ARG A 8 4.855 -3.312 -2.403 1.00 0.00 H new ATOM 0 HA ARG A 8 6.418 -3.651 -4.641 1.00 0.00 H new ATOM 0 HB2 ARG A 8 8.327 -4.056 -3.092 1.00 0.00 H new ATOM 0 HB3 ARG A 8 7.430 -5.346 -2.317 1.00 0.00 H new ATOM 0 HG2 ARG A 8 9.035 -6.221 -4.017 1.00 0.00 H new ATOM 0 HG3 ARG A 8 7.380 -6.645 -4.404 1.00 0.00 H new ATOM 0 HD2 ARG A 8 7.248 -4.754 -6.017 1.00 0.00 H new ATOM 0 HD3 ARG A 8 8.876 -4.260 -5.597 1.00 0.00 H new ATOM 0 HE ARG A 8 9.774 -6.115 -6.796 1.00 0.00 H new ATOM 0 HH11 ARG A 8 6.209 -6.262 -6.648 1.00 0.00 H new ATOM 0 HH12 ARG A 8 6.093 -7.517 -7.887 1.00 0.00 H new ATOM 0 HH21 ARG A 8 9.613 -7.712 -8.369 1.00 0.00 H new ATOM 0 HH22 ARG A 8 8.037 -8.340 -8.864 1.00 0.00 H new ATOM 104 N GLN A 9 4.209 -5.229 -2.997 1.00 0.00 N ATOM 105 CA GLN A 9 3.129 -6.200 -3.050 1.00 0.00 C ATOM 106 C GLN A 9 2.052 -5.852 -2.022 1.00 0.00 C ATOM 107 O GLN A 9 0.860 -5.966 -2.303 1.00 0.00 O ATOM 108 CB GLN A 9 3.656 -7.620 -2.834 1.00 0.00 C ATOM 109 CG GLN A 9 4.041 -8.270 -4.164 1.00 0.00 C ATOM 110 CD GLN A 9 3.346 -9.623 -4.333 1.00 0.00 C ATOM 111 OE1 GLN A 9 2.192 -9.714 -4.717 1.00 0.00 O ATOM 112 NE2 GLN A 9 4.110 -10.667 -4.025 1.00 0.00 N ATOM 0 H GLN A 9 4.135 -4.549 -2.240 1.00 0.00 H new ATOM 0 HA GLN A 9 2.681 -6.162 -4.043 1.00 0.00 H new ATOM 0 HB2 GLN A 9 4.523 -7.593 -2.174 1.00 0.00 H new ATOM 0 HB3 GLN A 9 2.895 -8.222 -2.337 1.00 0.00 H new ATOM 0 HG2 GLN A 9 3.767 -7.611 -4.988 1.00 0.00 H new ATOM 0 HG3 GLN A 9 5.122 -8.404 -4.208 1.00 0.00 H new ATOM 0 HE21 GLN A 9 5.069 -10.522 -3.709 1.00 0.00 H new ATOM 0 HE22 GLN A 9 3.737 -11.613 -4.104 1.00 0.00 H new ATOM 121 N CYS A 10 2.509 -5.436 -0.850 1.00 0.00 N ATOM 122 CA CYS A 10 1.600 -5.070 0.222 1.00 0.00 C ATOM 123 C CYS A 10 1.037 -3.679 -0.079 1.00 0.00 C ATOM 124 O CYS A 10 0.175 -3.185 0.647 1.00 0.00 O ATOM 125 CB CYS A 10 2.285 -5.125 1.589 1.00 0.00 C ATOM 126 SG CYS A 10 1.533 -6.296 2.778 1.00 0.00 S ATOM 0 H CYS A 10 3.498 -5.344 -0.619 1.00 0.00 H new ATOM 0 HA CYS A 10 0.782 -5.789 0.270 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.331 -5.397 1.445 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.272 -4.127 2.026 1.00 0.00 H new ATOM 0 HG CYS A 10 2.368 -6.526 3.748 1.00 0.00 H new ATOM 131 N LYS A 11 1.547 -3.088 -1.148 1.00 0.00 N ATOM 132 CA LYS A 11 1.107 -1.763 -1.554 1.00 0.00 C ATOM 133 C LYS A 11 0.742 -1.785 -3.039 1.00 0.00 C ATOM 134 O LYS A 11 0.798 -0.756 -3.710 1.00 0.00 O ATOM 135 CB LYS A 11 2.159 -0.714 -1.193 1.00 0.00 C ATOM 136 CG LYS A 11 2.908 -0.238 -2.440 1.00 0.00 C ATOM 137 CD LYS A 11 3.438 -1.424 -3.248 1.00 0.00 C ATOM 138 CE LYS A 11 3.298 -1.170 -4.751 1.00 0.00 C ATOM 139 NZ LYS A 11 3.046 -2.439 -5.469 1.00 0.00 N ATOM 0 H LYS A 11 2.262 -3.502 -1.747 1.00 0.00 H new ATOM 0 HA LYS A 11 0.208 -1.476 -1.009 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.679 0.135 -0.706 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.866 -1.134 -0.478 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.243 0.362 -3.061 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.737 0.406 -2.147 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.485 -1.598 -3.001 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.892 -2.327 -2.976 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.480 -0.473 -4.934 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.206 -0.703 -5.133 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.433 -2.258 -6.289 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 3.949 -2.840 -5.793 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.578 -3.113 -4.830 1.00 0.00 H new ATOM 153 N LEU A 12 0.378 -2.968 -3.510 1.00 0.00 N ATOM 154 CA LEU A 12 0.006 -3.137 -4.905 1.00 0.00 C ATOM 155 C LEU A 12 -0.755 -1.896 -5.378 1.00 0.00 C ATOM 156 O LEU A 12 -0.678 -1.527 -6.549 1.00 0.00 O ATOM 157 CB LEU A 12 -0.769 -4.443 -5.098 1.00 0.00 C ATOM 158 CG LEU A 12 -2.279 -4.367 -4.871 1.00 0.00 C ATOM 159 CD1 LEU A 12 -2.958 -3.540 -5.965 1.00 0.00 C ATOM 160 CD2 LEU A 12 -2.888 -5.766 -4.750 1.00 0.00 C ATOM 0 H LEU A 12 0.333 -3.820 -2.951 1.00 0.00 H new ATOM 0 HA LEU A 12 0.895 -3.225 -5.529 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -0.592 -4.801 -6.112 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.357 -5.190 -4.420 1.00 0.00 H new ATOM 0 HG LEU A 12 -2.455 -3.856 -3.924 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.031 -3.502 -5.779 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -2.553 -2.528 -5.960 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -2.774 -4.000 -6.936 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.963 -5.682 -4.589 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.701 -6.325 -5.667 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -2.435 -6.289 -3.908 1.00 0.00 H new ATOM 172 N LYS A 13 -1.471 -1.288 -4.444 1.00 0.00 N ATOM 173 CA LYS A 13 -2.243 -0.096 -4.751 1.00 0.00 C ATOM 174 C LYS A 13 -1.460 0.774 -5.738 1.00 0.00 C ATOM 175 O LYS A 13 -0.238 0.676 -5.822 1.00 0.00 O ATOM 176 CB LYS A 13 -2.637 0.634 -3.465 1.00 0.00 C ATOM 177 CG LYS A 13 -3.176 -0.346 -2.422 1.00 0.00 C ATOM 178 CD LYS A 13 -2.077 -0.762 -1.441 1.00 0.00 C ATOM 179 CE LYS A 13 -2.068 -2.277 -1.238 1.00 0.00 C ATOM 180 NZ LYS A 13 -3.437 -2.826 -1.366 1.00 0.00 N ATOM 0 H LYS A 13 -1.533 -1.598 -3.474 1.00 0.00 H new ATOM 0 HA LYS A 13 -3.181 -0.365 -5.237 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -1.772 1.160 -3.062 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -3.393 1.387 -3.687 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -4.000 0.114 -1.877 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.577 -1.229 -2.920 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -1.107 -0.436 -1.817 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -2.232 -0.264 -0.484 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -1.412 -2.744 -1.973 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -1.665 -2.515 -0.254 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -3.551 -3.630 -0.717 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -4.130 -2.088 -1.128 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -3.593 -3.145 -2.343 1.00 0.00 H new ATOM 194 N PRO A 14 -2.218 1.628 -6.476 1.00 0.00 N ATOM 195 CA PRO A 14 -1.608 2.515 -7.454 1.00 0.00 C ATOM 196 C PRO A 14 -0.900 3.683 -6.765 1.00 0.00 C ATOM 197 O PRO A 14 -1.163 4.845 -7.076 1.00 0.00 O ATOM 198 CB PRO A 14 -2.753 2.959 -8.349 1.00 0.00 C ATOM 199 CG PRO A 14 -4.026 2.679 -7.569 1.00 0.00 C ATOM 200 CD PRO A 14 -3.669 1.772 -6.403 1.00 0.00 C ATOM 0 HA PRO A 14 -0.829 2.026 -8.039 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -2.670 4.018 -8.593 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -2.745 2.413 -9.292 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -4.465 3.609 -7.208 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -4.769 2.203 -8.209 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -3.976 2.209 -5.453 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -4.167 0.806 -6.486 1.00 0.00 H new ATOM 208 N ALA A 15 -0.014 3.338 -5.842 1.00 0.00 N ATOM 209 CA ALA A 15 0.734 4.343 -5.108 1.00 0.00 C ATOM 210 C ALA A 15 -0.239 5.223 -4.322 1.00 0.00 C ATOM 211 O ALA A 15 -1.276 5.627 -4.844 1.00 0.00 O ATOM 212 CB ALA A 15 1.595 5.150 -6.082 1.00 0.00 C ATOM 0 H ALA A 15 0.202 2.375 -5.586 1.00 0.00 H new ATOM 0 HA ALA A 15 1.407 3.874 -4.390 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.157 5.905 -5.532 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.289 4.483 -6.593 1.00 0.00 H new ATOM 0 HB3 ALA A 15 0.954 5.638 -6.816 1.00 0.00 H new ATOM 218 N GLY A 16 0.131 5.496 -3.079 1.00 0.00 N ATOM 219 CA GLY A 16 -0.697 6.321 -2.216 1.00 0.00 C ATOM 220 C GLY A 16 -0.014 6.558 -0.867 1.00 0.00 C ATOM 221 O GLY A 16 -0.269 5.839 0.097 1.00 0.00 O ATOM 0 H GLY A 16 0.993 5.160 -2.649 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -0.895 7.277 -2.701 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -1.661 5.837 -2.060 1.00 0.00 H new ATOM 225 N THR A 17 0.839 7.571 -0.843 1.00 0.00 N ATOM 226 CA THR A 17 1.560 7.913 0.372 1.00 0.00 C ATOM 227 C THR A 17 2.197 6.664 0.984 1.00 0.00 C ATOM 228 O THR A 17 2.075 5.569 0.437 1.00 0.00 O ATOM 229 CB THR A 17 0.586 8.622 1.315 1.00 0.00 C ATOM 230 OG1 THR A 17 -0.025 9.617 0.499 1.00 0.00 O ATOM 231 CG2 THR A 17 1.304 9.422 2.405 1.00 0.00 C ATOM 0 H THR A 17 1.047 8.166 -1.645 1.00 0.00 H new ATOM 0 HA THR A 17 2.387 8.592 0.164 1.00 0.00 H new ATOM 0 HB THR A 17 -0.071 7.886 1.778 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.673 10.124 1.031 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.567 9.905 3.047 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.921 8.751 3.002 1.00 0.00 H new ATOM 0 HG23 THR A 17 1.936 10.181 1.943 1.00 0.00 H new ATOM 239 N THR A 18 2.865 6.871 2.109 1.00 0.00 N ATOM 240 CA THR A 18 3.523 5.775 2.800 1.00 0.00 C ATOM 241 C THR A 18 2.914 5.580 4.191 1.00 0.00 C ATOM 242 O THR A 18 3.468 4.859 5.021 1.00 0.00 O ATOM 243 CB THR A 18 5.024 6.066 2.830 1.00 0.00 C ATOM 244 OG1 THR A 18 5.618 4.801 3.106 1.00 0.00 O ATOM 245 CG2 THR A 18 5.428 6.935 4.023 1.00 0.00 C ATOM 0 H THR A 18 2.965 7.781 2.559 1.00 0.00 H new ATOM 0 HA THR A 18 3.372 4.831 2.277 1.00 0.00 H new ATOM 0 HB THR A 18 5.316 6.562 1.904 1.00 0.00 H new ATOM 0 HG1 THR A 18 5.160 4.383 3.865 1.00 0.00 H new ATOM 0 HG21 THR A 18 6.503 7.112 3.997 1.00 0.00 H new ATOM 0 HG22 THR A 18 4.902 7.889 3.973 1.00 0.00 H new ATOM 0 HG23 THR A 18 5.167 6.425 4.950 1.00 0.00 H new ATOM 253 N CYS A 19 1.781 6.234 4.404 1.00 0.00 N ATOM 254 CA CYS A 19 1.091 6.141 5.679 1.00 0.00 C ATOM 255 C CYS A 19 -0.046 7.164 5.685 1.00 0.00 C ATOM 256 O CYS A 19 -0.017 8.126 6.449 1.00 0.00 O ATOM 257 CB CYS A 19 2.048 6.345 6.855 1.00 0.00 C ATOM 258 SG CYS A 19 2.474 4.820 7.772 1.00 0.00 S ATOM 0 H CYS A 19 1.324 6.831 3.714 1.00 0.00 H new ATOM 0 HA CYS A 19 0.678 5.140 5.800 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.967 6.797 6.483 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.601 7.057 7.549 1.00 0.00 H new ATOM 263 N TRP A 20 -1.023 6.919 4.822 1.00 0.00 N ATOM 264 CA TRP A 20 -2.169 7.808 4.718 1.00 0.00 C ATOM 265 C TRP A 20 -3.425 6.997 5.045 1.00 0.00 C ATOM 266 O TRP A 20 -4.073 7.234 6.063 1.00 0.00 O ATOM 267 CB TRP A 20 -2.226 8.470 3.340 1.00 0.00 C ATOM 268 CG TRP A 20 -3.326 9.524 3.201 1.00 0.00 C ATOM 269 CD1 TRP A 20 -4.653 9.338 3.214 1.00 0.00 C ATOM 270 CD2 TRP A 20 -3.139 10.944 3.028 1.00 0.00 C ATOM 271 NE1 TRP A 20 -5.332 10.530 3.061 1.00 0.00 N ATOM 272 CE2 TRP A 20 -4.382 11.537 2.945 1.00 0.00 C ATOM 273 CE3 TRP A 20 -1.958 11.703 2.945 1.00 0.00 C ATOM 274 CZ2 TRP A 20 -4.564 12.915 2.774 1.00 0.00 C ATOM 275 CZ3 TRP A 20 -2.157 13.078 2.774 1.00 0.00 C ATOM 276 CH2 TRP A 20 -3.402 13.690 2.688 1.00 0.00 C ATOM 0 H TRP A 20 -1.044 6.119 4.190 1.00 0.00 H new ATOM 0 HA TRP A 20 -2.088 8.629 5.431 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -1.263 8.935 3.132 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -2.378 7.699 2.584 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -5.131 8.376 3.330 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -6.345 10.649 3.037 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -0.975 11.260 3.008 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -5.548 13.356 2.712 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -1.282 13.707 2.704 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -3.472 14.760 2.555 1.00 0.00 H new ATOM 287 N LYS A 21 -3.730 6.059 4.161 1.00 0.00 N ATOM 288 CA LYS A 21 -4.899 5.213 4.343 1.00 0.00 C ATOM 289 C LYS A 21 -6.160 6.017 4.028 1.00 0.00 C ATOM 290 O LYS A 21 -6.441 7.021 4.681 1.00 0.00 O ATOM 291 CB LYS A 21 -4.898 4.591 5.741 1.00 0.00 C ATOM 292 CG LYS A 21 -6.320 4.489 6.296 1.00 0.00 C ATOM 293 CD LYS A 21 -6.723 5.780 7.012 1.00 0.00 C ATOM 294 CE LYS A 21 -7.201 5.489 8.437 1.00 0.00 C ATOM 295 NZ LYS A 21 -6.203 4.668 9.161 1.00 0.00 N ATOM 0 H LYS A 21 -3.190 5.866 3.318 1.00 0.00 H new ATOM 0 HA LYS A 21 -4.874 4.375 3.647 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -4.447 3.599 5.702 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -4.285 5.194 6.411 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -7.018 4.287 5.483 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -6.385 3.650 6.988 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -5.875 6.464 7.041 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -7.515 6.278 6.453 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -7.366 6.425 8.970 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -8.157 4.967 8.407 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -6.221 4.911 10.172 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -6.431 3.660 9.043 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -5.255 4.855 8.777 1.00 0.00 H new ATOM 309 N THR A 22 -6.890 5.548 3.025 1.00 0.00 N ATOM 310 CA THR A 22 -8.115 6.212 2.616 1.00 0.00 C ATOM 311 C THR A 22 -9.330 5.345 2.957 1.00 0.00 C ATOM 312 O THR A 22 -9.190 4.279 3.554 1.00 0.00 O ATOM 313 CB THR A 22 -8.001 6.538 1.126 1.00 0.00 C ATOM 314 OG1 THR A 22 -8.169 5.280 0.480 1.00 0.00 O ATOM 315 CG2 THR A 22 -6.590 6.976 0.730 1.00 0.00 C ATOM 0 H THR A 22 -6.655 4.716 2.484 1.00 0.00 H new ATOM 0 HA THR A 22 -8.259 7.147 3.158 1.00 0.00 H new ATOM 0 HB THR A 22 -8.711 7.325 0.872 1.00 0.00 H new ATOM 0 HG1 THR A 22 -7.291 4.915 0.242 1.00 0.00 H new ATOM 0 HG21 THR A 22 -6.563 7.196 -0.337 1.00 0.00 H new ATOM 0 HG22 THR A 22 -6.315 7.869 1.291 1.00 0.00 H new ATOM 0 HG23 THR A 22 -5.884 6.176 0.954 1.00 0.00 H new ATOM 323 N SER A 23 -10.496 5.837 2.562 1.00 0.00 N ATOM 324 CA SER A 23 -11.735 5.121 2.817 1.00 0.00 C ATOM 325 C SER A 23 -12.029 4.156 1.667 1.00 0.00 C ATOM 326 O SER A 23 -12.928 3.323 1.765 1.00 0.00 O ATOM 327 CB SER A 23 -12.903 6.090 3.009 1.00 0.00 C ATOM 328 OG SER A 23 -13.149 6.364 4.384 1.00 0.00 O ATOM 0 H SER A 23 -10.609 6.722 2.068 1.00 0.00 H new ATOM 0 HA SER A 23 -11.616 4.552 3.739 1.00 0.00 H new ATOM 0 HB2 SER A 23 -12.690 7.022 2.486 1.00 0.00 H new ATOM 0 HB3 SER A 23 -13.801 5.669 2.557 1.00 0.00 H new ATOM 0 HG SER A 23 -13.901 6.988 4.464 1.00 0.00 H new ATOM 334 N LEU A 24 -11.253 4.301 0.602 1.00 0.00 N ATOM 335 CA LEU A 24 -11.419 3.453 -0.566 1.00 0.00 C ATOM 336 C LEU A 24 -10.290 2.420 -0.606 1.00 0.00 C ATOM 337 O LEU A 24 -10.492 1.292 -1.052 1.00 0.00 O ATOM 338 CB LEU A 24 -11.521 4.302 -1.834 1.00 0.00 C ATOM 339 CG LEU A 24 -10.317 5.195 -2.142 1.00 0.00 C ATOM 340 CD1 LEU A 24 -9.586 4.718 -3.399 1.00 0.00 C ATOM 341 CD2 LEU A 24 -10.736 6.664 -2.246 1.00 0.00 C ATOM 0 H LEU A 24 -10.508 4.993 0.524 1.00 0.00 H new ATOM 0 HA LEU A 24 -12.356 2.899 -0.505 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -11.680 3.636 -2.682 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -12.406 4.934 -1.754 1.00 0.00 H new ATOM 0 HG LEU A 24 -9.614 5.118 -1.312 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -8.735 5.370 -3.595 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -9.234 3.697 -3.250 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -10.268 4.746 -4.249 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -9.862 7.277 -2.465 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -11.469 6.778 -3.045 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -11.176 6.985 -1.302 1.00 0.00 H new ATOM 353 N THR A 25 -9.127 2.845 -0.134 1.00 0.00 N ATOM 354 CA THR A 25 -7.966 1.971 -0.109 1.00 0.00 C ATOM 355 C THR A 25 -6.912 2.511 0.858 1.00 0.00 C ATOM 356 O THR A 25 -6.419 3.625 0.686 1.00 0.00 O ATOM 357 CB THR A 25 -7.456 1.823 -1.544 1.00 0.00 C ATOM 358 OG1 THR A 25 -8.383 0.929 -2.153 1.00 0.00 O ATOM 359 CG2 THR A 25 -6.119 1.082 -1.618 1.00 0.00 C ATOM 0 H THR A 25 -8.964 3.782 0.234 1.00 0.00 H new ATOM 0 HA THR A 25 -8.225 0.980 0.264 1.00 0.00 H new ATOM 0 HB THR A 25 -7.349 2.810 -1.993 1.00 0.00 H new ATOM 0 HG1 THR A 25 -9.048 0.646 -1.491 1.00 0.00 H new ATOM 0 HG21 THR A 25 -5.803 1.005 -2.658 1.00 0.00 H new ATOM 0 HG22 THR A 25 -5.367 1.630 -1.050 1.00 0.00 H new ATOM 0 HG23 THR A 25 -6.233 0.083 -1.198 1.00 0.00 H new ATOM 367 N SER A 26 -6.597 1.696 1.854 1.00 0.00 N ATOM 368 CA SER A 26 -5.609 2.079 2.849 1.00 0.00 C ATOM 369 C SER A 26 -4.287 2.432 2.166 1.00 0.00 C ATOM 370 O SER A 26 -3.374 1.610 2.109 1.00 0.00 O ATOM 371 CB SER A 26 -5.397 0.960 3.873 1.00 0.00 C ATOM 372 OG SER A 26 -6.211 1.133 5.029 1.00 0.00 O ATOM 0 H SER A 26 -7.008 0.773 1.993 1.00 0.00 H new ATOM 0 HA SER A 26 -5.980 2.956 3.380 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.623 -0.001 3.411 1.00 0.00 H new ATOM 0 HB3 SER A 26 -4.348 0.933 4.169 1.00 0.00 H new ATOM 0 HG SER A 26 -5.698 0.895 5.829 1.00 0.00 H new ATOM 378 N HIS A 27 -4.226 3.657 1.666 1.00 0.00 N ATOM 379 CA HIS A 27 -3.029 4.130 0.989 1.00 0.00 C ATOM 380 C HIS A 27 -1.934 4.412 2.019 1.00 0.00 C ATOM 381 O HIS A 27 -1.789 5.542 2.483 1.00 0.00 O ATOM 382 CB HIS A 27 -3.345 5.343 0.111 1.00 0.00 C ATOM 383 CG HIS A 27 -4.283 5.046 -1.034 1.00 0.00 C ATOM 384 ND1 HIS A 27 -4.814 3.866 -1.468 1.00 0.00 N flip ATOM 385 CD2 HIS A 27 -4.772 6.029 -1.877 1.00 0.00 C flip ATOM 386 CE1 HIS A 27 -5.587 4.115 -2.519 1.00 0.00 C flip ATOM 387 NE2 HIS A 27 -5.562 5.455 -2.773 1.00 0.00 N flip ATOM 0 H HIS A 27 -4.985 4.337 1.716 1.00 0.00 H new ATOM 0 HA HIS A 27 -2.657 3.356 0.318 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -3.783 6.124 0.733 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -2.413 5.740 -0.290 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -4.548 7.084 -1.815 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -6.143 3.378 -3.080 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -6.064 5.932 -3.522 1.00 0.00 H new ATOM 396 N TYR A 28 -1.191 3.365 2.347 1.00 0.00 N ATOM 397 CA TYR A 28 -0.113 3.485 3.313 1.00 0.00 C ATOM 398 C TYR A 28 1.199 2.944 2.743 1.00 0.00 C ATOM 399 O TYR A 28 1.926 2.224 3.425 1.00 0.00 O ATOM 400 CB TYR A 28 -0.525 2.631 4.514 1.00 0.00 C ATOM 401 CG TYR A 28 -0.751 3.430 5.799 1.00 0.00 C ATOM 402 CD1 TYR A 28 -1.683 4.448 5.823 1.00 0.00 C ATOM 403 CD2 TYR A 28 -0.023 3.132 6.934 1.00 0.00 C ATOM 404 CE1 TYR A 28 -1.895 5.200 7.032 1.00 0.00 C ATOM 405 CE2 TYR A 28 -0.237 3.885 8.142 1.00 0.00 C ATOM 406 CZ TYR A 28 -1.161 4.881 8.132 1.00 0.00 C ATOM 407 OH TYR A 28 -1.362 5.592 9.274 1.00 0.00 O ATOM 0 H TYR A 28 -1.315 2.429 1.960 1.00 0.00 H new ATOM 0 HA TYR A 28 0.048 4.530 3.579 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -1.440 2.093 4.267 1.00 0.00 H new ATOM 0 HB3 TYR A 28 0.246 1.882 4.695 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -2.253 4.680 4.935 1.00 0.00 H new ATOM 0 HD2 TYR A 28 0.706 2.335 6.915 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -2.620 5.999 7.065 1.00 0.00 H new ATOM 0 HE2 TYR A 28 0.325 3.663 9.037 1.00 0.00 H new ATOM 0 HH TYR A 28 -0.770 5.254 9.978 1.00 0.00 H new ATOM 417 N CYS A 29 1.460 3.309 1.497 1.00 0.00 N ATOM 418 CA CYS A 29 2.671 2.868 0.827 1.00 0.00 C ATOM 419 C CYS A 29 2.594 3.298 -0.640 1.00 0.00 C ATOM 420 O CYS A 29 1.534 3.702 -1.116 1.00 0.00 O ATOM 421 CB CYS A 29 2.878 1.357 0.966 1.00 0.00 C ATOM 422 SG CYS A 29 3.911 0.854 2.390 1.00 0.00 S ATOM 0 H CYS A 29 0.854 3.905 0.934 1.00 0.00 H new ATOM 0 HA CYS A 29 3.537 3.333 1.297 1.00 0.00 H new ATOM 0 HB2 CYS A 29 1.903 0.877 1.054 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.337 0.981 0.051 1.00 0.00 H new ATOM 427 N THR A 30 3.730 3.199 -1.315 1.00 0.00 N ATOM 428 CA THR A 30 3.804 3.574 -2.716 1.00 0.00 C ATOM 429 C THR A 30 4.342 2.411 -3.552 1.00 0.00 C ATOM 430 O THR A 30 3.684 1.957 -4.486 1.00 0.00 O ATOM 431 CB THR A 30 4.652 4.843 -2.823 1.00 0.00 C ATOM 432 OG1 THR A 30 5.337 4.699 -4.064 1.00 0.00 O ATOM 433 CG2 THR A 30 5.774 4.886 -1.783 1.00 0.00 C ATOM 0 H THR A 30 4.607 2.864 -0.917 1.00 0.00 H new ATOM 0 HA THR A 30 2.815 3.793 -3.119 1.00 0.00 H new ATOM 0 HB THR A 30 4.013 5.718 -2.705 1.00 0.00 H new ATOM 0 HG1 THR A 30 5.909 5.480 -4.214 1.00 0.00 H new ATOM 0 HG21 THR A 30 6.346 5.806 -1.902 1.00 0.00 H new ATOM 0 HG22 THR A 30 5.344 4.853 -0.782 1.00 0.00 H new ATOM 0 HG23 THR A 30 6.433 4.029 -1.923 1.00 0.00 H new ATOM 441 N GLY A 31 5.533 1.963 -3.184 1.00 0.00 N ATOM 442 CA GLY A 31 6.168 0.860 -3.889 1.00 0.00 C ATOM 443 C GLY A 31 7.676 0.844 -3.636 1.00 0.00 C ATOM 444 O GLY A 31 8.400 1.711 -4.123 1.00 0.00 O ATOM 0 H GLY A 31 6.075 2.342 -2.408 1.00 0.00 H new ATOM 0 HA2 GLY A 31 5.731 -0.084 -3.564 1.00 0.00 H new ATOM 0 HA3 GLY A 31 5.976 0.948 -4.958 1.00 0.00 H new ATOM 448 N LYS A 32 8.106 -0.151 -2.874 1.00 0.00 N ATOM 449 CA LYS A 32 9.515 -0.292 -2.550 1.00 0.00 C ATOM 450 C LYS A 32 9.973 0.927 -1.747 1.00 0.00 C ATOM 451 O LYS A 32 9.796 2.064 -2.182 1.00 0.00 O ATOM 452 CB LYS A 32 10.335 -0.536 -3.819 1.00 0.00 C ATOM 453 CG LYS A 32 10.305 -2.015 -4.215 1.00 0.00 C ATOM 454 CD LYS A 32 10.785 -2.900 -3.063 1.00 0.00 C ATOM 455 CE LYS A 32 11.423 -4.186 -3.589 1.00 0.00 C ATOM 456 NZ LYS A 32 11.992 -4.976 -2.475 1.00 0.00 N ATOM 0 H LYS A 32 7.502 -0.868 -2.471 1.00 0.00 H new ATOM 0 HA LYS A 32 9.676 -1.168 -1.921 1.00 0.00 H new ATOM 0 HB2 LYS A 32 9.940 0.071 -4.634 1.00 0.00 H new ATOM 0 HB3 LYS A 32 11.365 -0.220 -3.657 1.00 0.00 H new ATOM 0 HG2 LYS A 32 9.292 -2.299 -4.499 1.00 0.00 H new ATOM 0 HG3 LYS A 32 10.937 -2.174 -5.089 1.00 0.00 H new ATOM 0 HD2 LYS A 32 11.507 -2.353 -2.456 1.00 0.00 H new ATOM 0 HD3 LYS A 32 9.945 -3.146 -2.414 1.00 0.00 H new ATOM 0 HE2 LYS A 32 10.677 -4.779 -4.119 1.00 0.00 H new ATOM 0 HE3 LYS A 32 12.206 -3.943 -4.307 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 12.421 -5.846 -2.850 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 12.718 -4.414 -1.987 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 11.237 -5.224 -1.804 1.00 0.00 H new ATOM 470 N SER A 33 10.554 0.649 -0.590 1.00 0.00 N ATOM 471 CA SER A 33 11.041 1.709 0.278 1.00 0.00 C ATOM 472 C SER A 33 9.950 2.110 1.275 1.00 0.00 C ATOM 473 O SER A 33 9.990 3.202 1.837 1.00 0.00 O ATOM 474 CB SER A 33 11.488 2.925 -0.536 1.00 0.00 C ATOM 475 OG SER A 33 12.421 3.730 0.179 1.00 0.00 O ATOM 0 H SER A 33 10.699 -0.295 -0.232 1.00 0.00 H new ATOM 0 HA SER A 33 11.906 1.334 0.825 1.00 0.00 H new ATOM 0 HB2 SER A 33 11.939 2.590 -1.470 1.00 0.00 H new ATOM 0 HB3 SER A 33 10.617 3.526 -0.799 1.00 0.00 H new ATOM 0 HG SER A 33 12.054 3.952 1.060 1.00 0.00 H new ATOM 481 N CYS A 34 9.002 1.203 1.462 1.00 0.00 N ATOM 482 CA CYS A 34 7.903 1.449 2.380 1.00 0.00 C ATOM 483 C CYS A 34 7.770 0.237 3.304 1.00 0.00 C ATOM 484 O CYS A 34 8.487 -0.750 3.146 1.00 0.00 O ATOM 485 CB CYS A 34 6.600 1.747 1.636 1.00 0.00 C ATOM 486 SG CYS A 34 6.806 2.651 0.059 1.00 0.00 S ATOM 0 H CYS A 34 8.972 0.297 0.994 1.00 0.00 H new ATOM 0 HA CYS A 34 8.114 2.337 2.976 1.00 0.00 H new ATOM 0 HB2 CYS A 34 6.090 0.805 1.435 1.00 0.00 H new ATOM 0 HB3 CYS A 34 5.950 2.329 2.290 1.00 0.00 H new ATOM 491 N ASP A 35 6.846 0.350 4.246 1.00 0.00 N ATOM 492 CA ASP A 35 6.608 -0.725 5.195 1.00 0.00 C ATOM 493 C ASP A 35 5.342 -0.420 5.999 1.00 0.00 C ATOM 494 O ASP A 35 5.170 -0.924 7.107 1.00 0.00 O ATOM 495 CB ASP A 35 7.772 -0.859 6.179 1.00 0.00 C ATOM 496 CG ASP A 35 7.885 -2.221 6.866 1.00 0.00 C ATOM 497 OD1 ASP A 35 7.835 -3.272 6.211 1.00 0.00 O ATOM 498 OD2 ASP A 35 8.031 -2.175 8.147 1.00 0.00 O ATOM 0 H ASP A 35 6.253 1.170 4.373 1.00 0.00 H new ATOM 0 HA ASP A 35 6.502 -1.653 4.633 1.00 0.00 H new ATOM 0 HB2 ASP A 35 8.702 -0.659 5.647 1.00 0.00 H new ATOM 0 HB3 ASP A 35 7.671 -0.090 6.945 1.00 0.00 H new ATOM 504 N CYS A 36 4.490 0.406 5.409 1.00 0.00 N ATOM 505 CA CYS A 36 3.245 0.784 6.057 1.00 0.00 C ATOM 506 C CYS A 36 2.135 -0.133 5.538 1.00 0.00 C ATOM 507 O CYS A 36 2.130 -0.506 4.366 1.00 0.00 O ATOM 508 CB CYS A 36 2.917 2.261 5.830 1.00 0.00 C ATOM 509 SG CYS A 36 3.194 3.341 7.281 1.00 0.00 S ATOM 0 H CYS A 36 4.637 0.824 4.490 1.00 0.00 H new ATOM 0 HA CYS A 36 3.341 0.661 7.136 1.00 0.00 H new ATOM 0 HB2 CYS A 36 3.520 2.629 5.000 1.00 0.00 H new ATOM 0 HB3 CYS A 36 1.873 2.344 5.527 1.00 0.00 H new ATOM 514 N PRO A 37 1.200 -0.481 6.462 1.00 0.00 N ATOM 515 CA PRO A 37 0.087 -1.347 6.109 1.00 0.00 C ATOM 516 C PRO A 37 -0.957 -0.593 5.285 1.00 0.00 C ATOM 517 O PRO A 37 -1.366 0.509 5.651 1.00 0.00 O ATOM 518 CB PRO A 37 -0.456 -1.848 7.438 1.00 0.00 C ATOM 519 CG PRO A 37 0.068 -0.887 8.493 1.00 0.00 C ATOM 520 CD PRO A 37 1.174 -0.058 7.859 1.00 0.00 C ATOM 0 HA PRO A 37 0.388 -2.181 5.475 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -1.546 -1.865 7.433 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -0.122 -2.866 7.637 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -0.733 -0.242 8.854 1.00 0.00 H new ATOM 0 HG3 PRO A 37 0.448 -1.436 9.355 1.00 0.00 H new ATOM 0 HD2 PRO A 37 0.969 1.009 7.946 1.00 0.00 H new ATOM 0 HD3 PRO A 37 2.133 -0.239 8.345 1.00 0.00 H new ATOM 528 N LEU A 38 -1.357 -1.214 4.185 1.00 0.00 N ATOM 529 CA LEU A 38 -2.346 -0.615 3.304 1.00 0.00 C ATOM 530 C LEU A 38 -3.668 -1.373 3.436 1.00 0.00 C ATOM 531 O LEU A 38 -4.208 -1.863 2.446 1.00 0.00 O ATOM 532 CB LEU A 38 -1.816 -0.548 1.870 1.00 0.00 C ATOM 533 CG LEU A 38 -0.445 0.106 1.693 1.00 0.00 C ATOM 534 CD1 LEU A 38 0.673 -0.937 1.752 1.00 0.00 C ATOM 535 CD2 LEU A 38 -0.392 0.928 0.402 1.00 0.00 C ATOM 0 H LEU A 38 -1.014 -2.126 3.883 1.00 0.00 H new ATOM 0 HA LEU A 38 -2.540 0.417 3.596 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -1.767 -1.562 1.474 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -2.538 -0.003 1.262 1.00 0.00 H new ATOM 0 HG LEU A 38 -0.287 0.795 2.522 1.00 0.00 H new ATOM 0 HD11 LEU A 38 1.637 -0.445 1.623 1.00 0.00 H new ATOM 0 HD12 LEU A 38 0.649 -1.442 2.718 1.00 0.00 H new ATOM 0 HD13 LEU A 38 0.530 -1.669 0.957 1.00 0.00 H new ATOM 0 HD21 LEU A 38 0.594 1.382 0.300 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -0.582 0.277 -0.452 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -1.150 1.710 0.437 1.00 0.00 H new ATOM 547 N TYR A 39 -4.149 -1.447 4.669 1.00 0.00 N ATOM 548 CA TYR A 39 -5.397 -2.139 4.943 1.00 0.00 C ATOM 549 C TYR A 39 -5.879 -1.856 6.368 1.00 0.00 C ATOM 550 O TYR A 39 -5.070 -1.635 7.268 1.00 0.00 O ATOM 551 CB TYR A 39 -5.092 -3.632 4.808 1.00 0.00 C ATOM 552 CG TYR A 39 -6.243 -4.452 4.222 1.00 0.00 C ATOM 553 CD1 TYR A 39 -6.495 -4.419 2.866 1.00 0.00 C ATOM 554 CD2 TYR A 39 -7.031 -5.226 5.050 1.00 0.00 C ATOM 555 CE1 TYR A 39 -7.578 -5.191 2.315 1.00 0.00 C ATOM 556 CE2 TYR A 39 -8.113 -5.998 4.500 1.00 0.00 C ATOM 557 CZ TYR A 39 -8.335 -5.941 3.159 1.00 0.00 C ATOM 558 OH TYR A 39 -9.358 -6.672 2.638 1.00 0.00 O ATOM 0 H TYR A 39 -3.698 -1.040 5.488 1.00 0.00 H new ATOM 0 HA TYR A 39 -6.177 -1.809 4.257 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -4.212 -3.757 4.177 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -4.839 -4.031 5.790 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -5.879 -3.814 2.217 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -6.835 -5.252 6.112 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -7.784 -5.175 1.255 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -8.735 -6.609 5.137 1.00 0.00 H new ATOM 0 HH TYR A 39 -9.811 -7.159 3.357 1.00 0.00 H new