USER MOD reduce.3.24.130724 H: found=0, std=0, add=299, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 299 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 25 THR OG1 : rot 180:sc= 0.216 USER MOD Set 1.2: A 28 SER OG : rot -83:sc= 0.392 USER MOD Set 2.1: A 21 THR OG1 : rot 120:sc= -0.0266 USER MOD Set 2.2: A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 1 ALA N :NH3+ 167:sc= -0.0203 (180deg=-0.172) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.674 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -0.155 K(o=-0.15,f=-2.2!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -103:sc= -1.19 (180deg=-3.63!) USER MOD Single : A 20 THR OG1 : rot 84:sc= 1.22 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 30 HIS : no HD1:sc= -0.805 K(o=-0.81,f=-0.3) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -2:sc= 1.03 USER MOD Single : A 36 SER OG : rot 40:sc= 1.08 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -14.191 14.267 5.627 1.00 0.00 N ATOM 2 CA ALA A 1 -13.943 15.362 4.654 1.00 0.00 C ATOM 3 C ALA A 1 -13.502 14.806 3.305 1.00 0.00 C ATOM 4 O ALA A 1 -12.732 15.439 2.583 1.00 0.00 O ATOM 5 CB ALA A 1 -12.894 16.321 5.197 1.00 0.00 C ATOM 0 H1 ALA A 1 -14.273 14.665 6.584 1.00 0.00 H new ATOM 0 H2 ALA A 1 -15.074 13.776 5.379 1.00 0.00 H new ATOM 0 H3 ALA A 1 -13.400 13.592 5.599 1.00 0.00 H new ATOM 0 HA ALA A 1 -14.877 15.904 4.508 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -12.721 17.119 4.474 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -13.245 16.751 6.135 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -11.963 15.781 5.371 1.00 0.00 H new ATOM 13 N MET A 2 -13.996 13.618 2.970 1.00 0.00 N ATOM 14 CA MET A 2 -13.653 12.976 1.707 1.00 0.00 C ATOM 15 C MET A 2 -12.151 12.730 1.611 1.00 0.00 C ATOM 16 O MET A 2 -11.428 13.489 0.966 1.00 0.00 O ATOM 17 CB MET A 2 -14.117 13.838 0.531 1.00 0.00 C ATOM 18 CG MET A 2 -13.963 13.157 -0.820 1.00 0.00 C ATOM 19 SD MET A 2 -15.109 13.798 -2.055 1.00 0.00 S ATOM 20 CE MET A 2 -14.856 12.631 -3.390 1.00 0.00 C ATOM 0 H MET A 2 -14.635 13.081 3.556 1.00 0.00 H new ATOM 0 HA MET A 2 -14.163 12.013 1.667 1.00 0.00 H new ATOM 0 HB2 MET A 2 -15.164 14.104 0.677 1.00 0.00 H new ATOM 0 HB3 MET A 2 -13.549 14.768 0.527 1.00 0.00 H new ATOM 0 HG2 MET A 2 -12.941 13.289 -1.175 1.00 0.00 H new ATOM 0 HG3 MET A 2 -14.123 12.085 -0.703 1.00 0.00 H new ATOM 0 HE1 MET A 2 -15.498 12.895 -4.231 1.00 0.00 H new ATOM 0 HE2 MET A 2 -13.813 12.660 -3.706 1.00 0.00 H new ATOM 0 HE3 MET A 2 -15.103 11.626 -3.047 1.00 0.00 H new ATOM 30 N ASP A 3 -11.689 11.665 2.257 1.00 0.00 N ATOM 31 CA ASP A 3 -10.272 11.319 2.245 1.00 0.00 C ATOM 32 C ASP A 3 -9.970 10.301 1.150 1.00 0.00 C ATOM 33 O ASP A 3 -10.610 9.253 1.070 1.00 0.00 O ATOM 34 CB ASP A 3 -9.850 10.762 3.606 1.00 0.00 C ATOM 35 CG ASP A 3 -10.722 9.606 4.053 1.00 0.00 C ATOM 36 OD1 ASP A 3 -11.960 9.774 4.086 1.00 0.00 O ATOM 37 OD2 ASP A 3 -10.169 8.532 4.371 1.00 0.00 O ATOM 0 H ASP A 3 -12.275 11.027 2.795 1.00 0.00 H new ATOM 0 HA ASP A 3 -9.704 12.226 2.040 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -8.812 10.432 3.555 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -9.895 11.557 4.351 1.00 0.00 H new ATOM 42 N CYS A 4 -8.991 10.617 0.309 1.00 0.00 N ATOM 43 CA CYS A 4 -8.604 9.730 -0.781 1.00 0.00 C ATOM 44 C CYS A 4 -7.275 9.045 -0.481 1.00 0.00 C ATOM 45 O CYS A 4 -7.055 7.898 -0.868 1.00 0.00 O ATOM 46 CB CYS A 4 -8.501 10.512 -2.092 1.00 0.00 C ATOM 47 SG CYS A 4 -9.986 10.406 -3.142 1.00 0.00 S ATOM 0 H CYS A 4 -8.451 11.481 0.362 1.00 0.00 H new ATOM 0 HA CYS A 4 -9.373 8.964 -0.881 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -8.305 11.560 -1.863 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -7.644 10.144 -2.656 1.00 0.00 H new ATOM 52 N THR A 5 -6.391 9.759 0.210 1.00 0.00 N ATOM 53 CA THR A 5 -5.081 9.222 0.560 1.00 0.00 C ATOM 54 C THR A 5 -4.257 8.948 -0.695 1.00 0.00 C ATOM 55 O THR A 5 -4.763 8.397 -1.673 1.00 0.00 O ATOM 56 CB THR A 5 -5.230 7.938 1.382 1.00 0.00 C ATOM 57 OG1 THR A 5 -6.561 7.787 1.843 1.00 0.00 O ATOM 58 CG2 THR A 5 -4.320 7.894 2.590 1.00 0.00 C ATOM 0 H THR A 5 -6.558 10.710 0.538 1.00 0.00 H new ATOM 0 HA THR A 5 -4.559 9.966 1.162 1.00 0.00 H new ATOM 0 HB THR A 5 -4.953 7.129 0.706 1.00 0.00 H new ATOM 0 HG1 THR A 5 -6.635 6.960 2.364 1.00 0.00 H new ATOM 0 HG21 THR A 5 -4.475 6.959 3.128 1.00 0.00 H new ATOM 0 HG22 THR A 5 -3.281 7.958 2.266 1.00 0.00 H new ATOM 0 HG23 THR A 5 -4.547 8.733 3.247 1.00 0.00 H new ATOM 66 N THR A 6 -2.987 9.337 -0.662 1.00 0.00 N ATOM 67 CA THR A 6 -2.096 9.133 -1.799 1.00 0.00 C ATOM 68 C THR A 6 -0.865 8.331 -1.389 1.00 0.00 C ATOM 69 O THR A 6 -0.253 8.598 -0.355 1.00 0.00 O ATOM 70 CB THR A 6 -1.672 10.479 -2.393 1.00 0.00 C ATOM 71 OG1 THR A 6 -2.510 11.521 -1.925 1.00 0.00 O ATOM 72 CG2 THR A 6 -1.711 10.502 -3.906 1.00 0.00 C ATOM 0 H THR A 6 -2.552 9.795 0.139 1.00 0.00 H new ATOM 0 HA THR A 6 -2.639 8.567 -2.556 1.00 0.00 H new ATOM 0 HB THR A 6 -0.642 10.627 -2.069 1.00 0.00 H new ATOM 0 HG1 THR A 6 -2.222 12.373 -2.315 1.00 0.00 H new ATOM 0 HG21 THR A 6 -1.399 11.484 -4.263 1.00 0.00 H new ATOM 0 HG22 THR A 6 -1.036 9.742 -4.299 1.00 0.00 H new ATOM 0 HG23 THR A 6 -2.726 10.297 -4.247 1.00 0.00 H new ATOM 80 N GLY A 7 -0.509 7.346 -2.207 1.00 0.00 N ATOM 81 CA GLY A 7 0.646 6.517 -1.913 1.00 0.00 C ATOM 82 C GLY A 7 0.640 5.217 -2.696 1.00 0.00 C ATOM 83 O GLY A 7 -0.076 5.091 -3.688 1.00 0.00 O ATOM 0 H GLY A 7 -1.000 7.107 -3.069 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.556 7.072 -2.142 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.668 6.295 -0.846 1.00 0.00 H new ATOM 87 N PRO A 8 1.440 4.223 -2.271 1.00 0.00 N ATOM 88 CA PRO A 8 1.519 2.928 -2.950 1.00 0.00 C ATOM 89 C PRO A 8 0.351 2.010 -2.600 1.00 0.00 C ATOM 90 O PRO A 8 -0.222 1.360 -3.474 1.00 0.00 O ATOM 91 CB PRO A 8 2.830 2.348 -2.424 1.00 0.00 C ATOM 92 CG PRO A 8 2.970 2.920 -1.055 1.00 0.00 C ATOM 93 CD PRO A 8 2.334 4.287 -1.098 1.00 0.00 C ATOM 0 HA PRO A 8 1.478 3.029 -4.035 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.800 1.259 -2.398 1.00 0.00 H new ATOM 0 HB3 PRO A 8 3.671 2.628 -3.059 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.479 2.286 -0.317 1.00 0.00 H new ATOM 0 HG3 PRO A 8 4.019 2.989 -0.768 1.00 0.00 H new ATOM 0 HD2 PRO A 8 1.780 4.499 -0.184 1.00 0.00 H new ATOM 0 HD3 PRO A 8 3.082 5.073 -1.207 1.00 0.00 H new ATOM 101 N CYS A 9 0.007 1.958 -1.317 1.00 0.00 N ATOM 102 CA CYS A 9 -1.089 1.114 -0.853 1.00 0.00 C ATOM 103 C CYS A 9 -2.416 1.540 -1.475 1.00 0.00 C ATOM 104 O CYS A 9 -3.322 0.725 -1.642 1.00 0.00 O ATOM 105 CB CYS A 9 -1.185 1.161 0.674 1.00 0.00 C ATOM 106 SG CYS A 9 -0.484 -0.300 1.506 1.00 0.00 S ATOM 0 H CYS A 9 0.471 2.490 -0.581 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.881 0.091 -1.166 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.670 2.052 1.033 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.232 1.261 0.959 1.00 0.00 H new ATOM 111 N CYS A 10 -2.525 2.820 -1.817 1.00 0.00 N ATOM 112 CA CYS A 10 -3.743 3.347 -2.422 1.00 0.00 C ATOM 113 C CYS A 10 -3.500 3.742 -3.875 1.00 0.00 C ATOM 114 O CYS A 10 -2.554 4.468 -4.182 1.00 0.00 O ATOM 115 CB CYS A 10 -4.256 4.550 -1.628 1.00 0.00 C ATOM 116 SG CYS A 10 -3.130 5.983 -1.633 1.00 0.00 S ATOM 0 H CYS A 10 -1.786 3.510 -1.686 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.499 2.562 -2.400 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -5.219 4.857 -2.037 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.431 4.243 -0.597 1.00 0.00 H new ATOM 121 N ARG A 11 -4.355 3.252 -4.768 1.00 0.00 N ATOM 122 CA ARG A 11 -4.229 3.548 -6.190 1.00 0.00 C ATOM 123 C ARG A 11 -4.285 5.054 -6.448 1.00 0.00 C ATOM 124 O ARG A 11 -3.256 5.729 -6.434 1.00 0.00 O ATOM 125 CB ARG A 11 -5.324 2.825 -6.983 1.00 0.00 C ATOM 126 CG ARG A 11 -4.878 1.491 -7.559 1.00 0.00 C ATOM 127 CD ARG A 11 -6.013 0.480 -7.566 1.00 0.00 C ATOM 128 NE ARG A 11 -6.916 0.678 -8.697 1.00 0.00 N ATOM 129 CZ ARG A 11 -6.652 0.271 -9.936 1.00 0.00 C ATOM 130 NH1 ARG A 11 -5.514 -0.356 -10.208 1.00 0.00 N ATOM 131 NH2 ARG A 11 -7.528 0.491 -10.907 1.00 0.00 N ATOM 0 H ARG A 11 -5.142 2.648 -4.531 1.00 0.00 H new ATOM 0 HA ARG A 11 -3.257 3.188 -6.526 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -6.184 2.661 -6.333 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -5.657 3.469 -7.797 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -4.513 1.636 -8.576 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -4.045 1.101 -6.974 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -5.600 -0.528 -7.604 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -6.575 0.559 -6.635 1.00 0.00 H new ATOM 0 HE ARG A 11 -7.801 1.156 -8.527 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -4.836 -0.528 -9.465 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -5.317 -0.666 -11.160 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -8.404 0.972 -10.704 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -7.326 0.179 -11.857 1.00 0.00 H new ATOM 145 N GLN A 12 -5.485 5.576 -6.688 1.00 0.00 N ATOM 146 CA GLN A 12 -5.658 7.000 -6.952 1.00 0.00 C ATOM 147 C GLN A 12 -6.643 7.633 -5.972 1.00 0.00 C ATOM 148 O GLN A 12 -6.662 8.852 -5.803 1.00 0.00 O ATOM 149 CB GLN A 12 -6.141 7.216 -8.387 1.00 0.00 C ATOM 150 CG GLN A 12 -5.571 8.465 -9.039 1.00 0.00 C ATOM 151 CD GLN A 12 -5.277 8.271 -10.513 1.00 0.00 C ATOM 152 OE1 GLN A 12 -5.581 7.224 -11.086 1.00 0.00 O ATOM 153 NE2 GLN A 12 -4.682 9.281 -11.136 1.00 0.00 N ATOM 0 H GLN A 12 -6.350 5.035 -6.705 1.00 0.00 H new ATOM 0 HA GLN A 12 -4.690 7.483 -6.819 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -5.871 6.347 -8.987 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -7.229 7.279 -8.390 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -6.276 9.287 -8.918 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -4.654 8.753 -8.524 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -4.448 10.130 -10.622 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -4.459 9.208 -12.129 1.00 0.00 H new ATOM 162 N CYS A 13 -7.464 6.805 -5.331 1.00 0.00 N ATOM 163 CA CYS A 13 -8.449 7.303 -4.376 1.00 0.00 C ATOM 164 C CYS A 13 -9.122 6.159 -3.619 1.00 0.00 C ATOM 165 O CYS A 13 -10.275 6.276 -3.204 1.00 0.00 O ATOM 166 CB CYS A 13 -9.506 8.141 -5.100 1.00 0.00 C ATOM 167 SG CYS A 13 -9.247 9.940 -4.973 1.00 0.00 S ATOM 0 H CYS A 13 -7.467 5.793 -5.455 1.00 0.00 H new ATOM 0 HA CYS A 13 -7.925 7.926 -3.651 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -9.518 7.860 -6.153 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -10.488 7.897 -4.694 1.00 0.00 H new ATOM 172 N LYS A 14 -8.402 5.055 -3.438 1.00 0.00 N ATOM 173 CA LYS A 14 -8.947 3.906 -2.728 1.00 0.00 C ATOM 174 C LYS A 14 -7.859 2.877 -2.446 1.00 0.00 C ATOM 175 O LYS A 14 -7.203 2.386 -3.365 1.00 0.00 O ATOM 176 CB LYS A 14 -10.073 3.265 -3.540 1.00 0.00 C ATOM 177 CG LYS A 14 -10.777 2.130 -2.814 1.00 0.00 C ATOM 178 CD LYS A 14 -12.198 1.942 -3.319 1.00 0.00 C ATOM 179 CE LYS A 14 -12.890 0.784 -2.617 1.00 0.00 C ATOM 180 NZ LYS A 14 -14.346 1.036 -2.433 1.00 0.00 N ATOM 0 H LYS A 14 -7.446 4.934 -3.772 1.00 0.00 H new ATOM 0 HA LYS A 14 -9.349 4.255 -1.777 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -10.805 4.030 -3.797 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -9.664 2.887 -4.477 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -10.216 1.206 -2.951 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -10.794 2.337 -1.744 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -12.766 2.858 -3.159 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -12.182 1.760 -4.394 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -12.750 -0.128 -3.197 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -12.425 0.618 -1.645 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -14.781 0.223 -1.951 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -14.480 1.892 -1.858 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -14.795 1.169 -3.361 1.00 0.00 H new ATOM 194 N LEU A 15 -7.674 2.552 -1.169 1.00 0.00 N ATOM 195 CA LEU A 15 -6.666 1.576 -0.766 1.00 0.00 C ATOM 196 C LEU A 15 -6.756 0.321 -1.627 1.00 0.00 C ATOM 197 O LEU A 15 -7.760 -0.390 -1.602 1.00 0.00 O ATOM 198 CB LEU A 15 -6.834 1.209 0.710 1.00 0.00 C ATOM 199 CG LEU A 15 -8.281 1.171 1.211 1.00 0.00 C ATOM 200 CD1 LEU A 15 -8.498 -0.023 2.128 1.00 0.00 C ATOM 201 CD2 LEU A 15 -8.630 2.467 1.927 1.00 0.00 C ATOM 0 H LEU A 15 -8.208 2.950 -0.397 1.00 0.00 H new ATOM 0 HA LEU A 15 -5.684 2.027 -0.907 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -6.382 0.232 0.879 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -6.276 1.926 1.312 1.00 0.00 H new ATOM 0 HG LEU A 15 -8.941 1.065 0.350 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -9.532 -0.033 2.474 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -8.289 -0.943 1.583 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -7.829 0.051 2.986 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -9.662 2.423 2.276 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -7.964 2.603 2.779 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -8.515 3.305 1.239 1.00 0.00 H new ATOM 213 N LYS A 16 -5.702 0.059 -2.395 1.00 0.00 N ATOM 214 CA LYS A 16 -5.662 -1.105 -3.273 1.00 0.00 C ATOM 215 C LYS A 16 -6.123 -2.364 -2.539 1.00 0.00 C ATOM 216 O LYS A 16 -6.184 -2.387 -1.309 1.00 0.00 O ATOM 217 CB LYS A 16 -4.246 -1.310 -3.817 1.00 0.00 C ATOM 218 CG LYS A 16 -3.990 -0.593 -5.133 1.00 0.00 C ATOM 219 CD LYS A 16 -2.648 -0.989 -5.732 1.00 0.00 C ATOM 220 CE LYS A 16 -1.861 0.227 -6.195 1.00 0.00 C ATOM 221 NZ LYS A 16 -1.940 0.410 -7.671 1.00 0.00 N ATOM 0 H LYS A 16 -4.863 0.639 -2.427 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.343 -0.923 -4.104 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -3.527 -0.960 -3.076 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -4.069 -2.377 -3.954 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -4.788 -0.828 -5.838 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -4.014 0.485 -4.972 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.067 -1.539 -4.992 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.809 -1.661 -6.575 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -2.244 1.118 -5.698 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -0.818 0.119 -5.898 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -1.054 0.087 -8.109 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -2.735 -0.145 -8.048 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -2.087 1.416 -7.889 1.00 0.00 H new ATOM 235 N PRO A 17 -6.452 -3.433 -3.284 1.00 0.00 N ATOM 236 CA PRO A 17 -6.906 -4.697 -2.695 1.00 0.00 C ATOM 237 C PRO A 17 -5.901 -5.261 -1.697 1.00 0.00 C ATOM 238 O PRO A 17 -4.693 -5.234 -1.935 1.00 0.00 O ATOM 239 CB PRO A 17 -7.053 -5.636 -3.901 1.00 0.00 C ATOM 240 CG PRO A 17 -6.311 -4.973 -5.013 1.00 0.00 C ATOM 241 CD PRO A 17 -6.408 -3.499 -4.752 1.00 0.00 C ATOM 0 HA PRO A 17 -7.830 -4.570 -2.131 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -6.639 -6.621 -3.685 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -8.102 -5.781 -4.160 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -5.271 -5.298 -5.036 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -6.746 -5.228 -5.979 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.552 -2.959 -5.156 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -7.300 -3.066 -5.204 1.00 0.00 H new ATOM 249 N ALA A 18 -6.408 -5.773 -0.579 1.00 0.00 N ATOM 250 CA ALA A 18 -5.555 -6.346 0.457 1.00 0.00 C ATOM 251 C ALA A 18 -4.639 -7.422 -0.115 1.00 0.00 C ATOM 252 O ALA A 18 -5.105 -8.432 -0.642 1.00 0.00 O ATOM 253 CB ALA A 18 -6.406 -6.917 1.582 1.00 0.00 C ATOM 0 H ALA A 18 -7.405 -5.803 -0.368 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.927 -5.550 0.857 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -5.758 -7.342 2.349 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -7.013 -6.123 2.018 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.058 -7.696 1.186 1.00 0.00 H new ATOM 259 N GLY A 19 -3.334 -7.198 -0.008 1.00 0.00 N ATOM 260 CA GLY A 19 -2.371 -8.156 -0.519 1.00 0.00 C ATOM 261 C GLY A 19 -1.524 -7.592 -1.646 1.00 0.00 C ATOM 262 O GLY A 19 -0.836 -8.336 -2.344 1.00 0.00 O ATOM 0 H GLY A 19 -2.925 -6.369 0.424 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -1.719 -8.478 0.293 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.899 -9.041 -0.875 1.00 0.00 H new ATOM 266 N THR A 20 -1.572 -6.274 -1.825 1.00 0.00 N ATOM 267 CA THR A 20 -0.801 -5.618 -2.874 1.00 0.00 C ATOM 268 C THR A 20 0.560 -5.175 -2.348 1.00 0.00 C ATOM 269 O THR A 20 0.647 -4.366 -1.424 1.00 0.00 O ATOM 270 CB THR A 20 -1.567 -4.412 -3.420 1.00 0.00 C ATOM 271 OG1 THR A 20 -2.915 -4.754 -3.690 1.00 0.00 O ATOM 272 CG2 THR A 20 -0.972 -3.852 -4.694 1.00 0.00 C ATOM 0 H THR A 20 -2.136 -5.642 -1.257 1.00 0.00 H new ATOM 0 HA THR A 20 -0.645 -6.335 -3.680 1.00 0.00 H new ATOM 0 HB THR A 20 -1.501 -3.652 -2.642 1.00 0.00 H new ATOM 0 HG1 THR A 20 -3.441 -4.687 -2.866 1.00 0.00 H new ATOM 0 HG21 THR A 20 -1.563 -2.999 -5.027 1.00 0.00 H new ATOM 0 HG22 THR A 20 0.053 -3.532 -4.507 1.00 0.00 H new ATOM 0 HG23 THR A 20 -0.977 -4.621 -5.467 1.00 0.00 H new ATOM 280 N THR A 21 1.623 -5.712 -2.941 1.00 0.00 N ATOM 281 CA THR A 21 2.984 -5.376 -2.532 1.00 0.00 C ATOM 282 C THR A 21 3.185 -3.864 -2.473 1.00 0.00 C ATOM 283 O THR A 21 2.705 -3.129 -3.336 1.00 0.00 O ATOM 284 CB THR A 21 3.995 -5.998 -3.495 1.00 0.00 C ATOM 285 OG1 THR A 21 5.284 -5.446 -3.295 1.00 0.00 O ATOM 286 CG2 THR A 21 3.632 -5.800 -4.951 1.00 0.00 C ATOM 0 H THR A 21 1.568 -6.383 -3.708 1.00 0.00 H new ATOM 0 HA THR A 21 3.143 -5.781 -1.533 1.00 0.00 H new ATOM 0 HB THR A 21 3.985 -7.066 -3.275 1.00 0.00 H new ATOM 0 HG1 THR A 21 5.910 -6.158 -3.046 1.00 0.00 H new ATOM 0 HG21 THR A 21 4.390 -6.265 -5.581 1.00 0.00 H new ATOM 0 HG22 THR A 21 2.663 -6.258 -5.150 1.00 0.00 H new ATOM 0 HG23 THR A 21 3.581 -4.734 -5.172 1.00 0.00 H new ATOM 294 N CYS A 22 3.897 -3.408 -1.448 1.00 0.00 N ATOM 295 CA CYS A 22 4.164 -1.985 -1.272 1.00 0.00 C ATOM 296 C CYS A 22 5.649 -1.685 -1.451 1.00 0.00 C ATOM 297 O CYS A 22 6.453 -1.917 -0.549 1.00 0.00 O ATOM 298 CB CYS A 22 3.701 -1.527 0.112 1.00 0.00 C ATOM 299 SG CYS A 22 3.991 0.240 0.448 1.00 0.00 S ATOM 0 H CYS A 22 4.300 -4.004 -0.725 1.00 0.00 H new ATOM 0 HA CYS A 22 3.608 -1.438 -2.033 1.00 0.00 H new ATOM 0 HB2 CYS A 22 2.636 -1.735 0.214 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.215 -2.119 0.869 1.00 0.00 H new ATOM 304 N TRP A 23 6.005 -1.166 -2.622 1.00 0.00 N ATOM 305 CA TRP A 23 7.394 -0.833 -2.919 1.00 0.00 C ATOM 306 C TRP A 23 8.278 -2.073 -2.845 1.00 0.00 C ATOM 307 O TRP A 23 8.742 -2.454 -1.770 1.00 0.00 O ATOM 308 CB TRP A 23 7.904 0.231 -1.945 1.00 0.00 C ATOM 309 CG TRP A 23 9.305 0.677 -2.235 1.00 0.00 C ATOM 310 CD1 TRP A 23 9.707 1.524 -3.228 1.00 0.00 C ATOM 311 CD2 TRP A 23 10.490 0.300 -1.524 1.00 0.00 C ATOM 312 NE1 TRP A 23 11.069 1.696 -3.178 1.00 0.00 N ATOM 313 CE2 TRP A 23 11.572 0.955 -2.141 1.00 0.00 C ATOM 314 CE3 TRP A 23 10.740 -0.527 -0.426 1.00 0.00 C ATOM 315 CZ2 TRP A 23 12.884 0.808 -1.695 1.00 0.00 C ATOM 316 CZ3 TRP A 23 12.042 -0.673 0.015 1.00 0.00 C ATOM 317 CH2 TRP A 23 13.099 -0.007 -0.618 1.00 0.00 C ATOM 0 H TRP A 23 5.352 -0.967 -3.380 1.00 0.00 H new ATOM 0 HA TRP A 23 7.438 -0.438 -3.934 1.00 0.00 H new ATOM 0 HB2 TRP A 23 7.240 1.095 -1.981 1.00 0.00 H new ATOM 0 HB3 TRP A 23 7.858 -0.164 -0.930 1.00 0.00 H new ATOM 0 HD1 TRP A 23 9.050 1.990 -3.947 1.00 0.00 H new ATOM 0 HE1 TRP A 23 11.617 2.280 -3.810 1.00 0.00 H new ATOM 0 HE3 TRP A 23 9.931 -1.043 0.069 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 13.701 1.319 -2.182 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 12.248 -1.311 0.862 1.00 0.00 H new ATOM 0 HH2 TRP A 23 14.105 -0.140 -0.248 1.00 0.00 H new ATOM 328 N ARG A 24 8.508 -2.700 -3.995 1.00 0.00 N ATOM 329 CA ARG A 24 9.337 -3.897 -4.061 1.00 0.00 C ATOM 330 C ARG A 24 10.605 -3.637 -4.868 1.00 0.00 C ATOM 331 O ARG A 24 10.545 -3.158 -6.000 1.00 0.00 O ATOM 332 CB ARG A 24 8.552 -5.053 -4.683 1.00 0.00 C ATOM 333 CG ARG A 24 8.116 -4.791 -6.115 1.00 0.00 C ATOM 334 CD ARG A 24 9.105 -5.370 -7.113 1.00 0.00 C ATOM 335 NE ARG A 24 8.746 -6.727 -7.517 1.00 0.00 N ATOM 336 CZ ARG A 24 9.234 -7.333 -8.597 1.00 0.00 C ATOM 337 NH1 ARG A 24 10.100 -6.706 -9.384 1.00 0.00 N ATOM 338 NH2 ARG A 24 8.855 -8.569 -8.891 1.00 0.00 N ATOM 0 H ARG A 24 8.131 -2.398 -4.894 1.00 0.00 H new ATOM 0 HA ARG A 24 9.623 -4.166 -3.044 1.00 0.00 H new ATOM 0 HB2 ARG A 24 9.166 -5.953 -4.658 1.00 0.00 H new ATOM 0 HB3 ARG A 24 7.670 -5.252 -4.074 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.131 -5.227 -6.282 1.00 0.00 H new ATOM 0 HG3 ARG A 24 8.021 -3.717 -6.277 1.00 0.00 H new ATOM 0 HD2 ARG A 24 9.148 -4.729 -7.994 1.00 0.00 H new ATOM 0 HD3 ARG A 24 10.102 -5.375 -6.673 1.00 0.00 H new ATOM 0 HE ARG A 24 8.082 -7.241 -6.937 1.00 0.00 H new ATOM 0 HH11 ARG A 24 10.395 -5.755 -9.162 1.00 0.00 H new ATOM 0 HH12 ARG A 24 10.471 -7.175 -10.210 1.00 0.00 H new ATOM 0 HH21 ARG A 24 8.190 -9.055 -8.290 1.00 0.00 H new ATOM 0 HH22 ARG A 24 9.229 -9.034 -9.718 1.00 0.00 H new ATOM 352 N THR A 25 11.752 -3.957 -4.278 1.00 0.00 N ATOM 353 CA THR A 25 13.035 -3.758 -4.942 1.00 0.00 C ATOM 354 C THR A 25 13.457 -5.013 -5.698 1.00 0.00 C ATOM 355 O THR A 25 13.320 -5.092 -6.918 1.00 0.00 O ATOM 356 CB THR A 25 14.108 -3.374 -3.921 1.00 0.00 C ATOM 357 OG1 THR A 25 13.883 -4.030 -2.686 1.00 0.00 O ATOM 358 CG2 THR A 25 14.168 -1.887 -3.646 1.00 0.00 C ATOM 0 H THR A 25 11.819 -4.355 -3.341 1.00 0.00 H new ATOM 0 HA THR A 25 12.922 -2.946 -5.660 1.00 0.00 H new ATOM 0 HB THR A 25 15.054 -3.683 -4.366 1.00 0.00 H new ATOM 0 HG1 THR A 25 14.580 -3.773 -2.047 1.00 0.00 H new ATOM 0 HG21 THR A 25 14.949 -1.684 -2.914 1.00 0.00 H new ATOM 0 HG22 THR A 25 14.390 -1.355 -4.571 1.00 0.00 H new ATOM 0 HG23 THR A 25 13.208 -1.550 -3.255 1.00 0.00 H new ATOM 366 N SER A 26 13.971 -5.991 -4.963 1.00 0.00 N ATOM 367 CA SER A 26 14.415 -7.246 -5.560 1.00 0.00 C ATOM 368 C SER A 26 14.898 -8.218 -4.487 1.00 0.00 C ATOM 369 O SER A 26 15.867 -8.949 -4.689 1.00 0.00 O ATOM 370 CB SER A 26 15.534 -6.986 -6.570 1.00 0.00 C ATOM 371 OG SER A 26 15.461 -7.892 -7.657 1.00 0.00 O ATOM 0 H SER A 26 14.091 -5.940 -3.951 1.00 0.00 H new ATOM 0 HA SER A 26 13.566 -7.695 -6.076 1.00 0.00 H new ATOM 0 HB2 SER A 26 15.464 -5.963 -6.940 1.00 0.00 H new ATOM 0 HB3 SER A 26 16.502 -7.081 -6.078 1.00 0.00 H new ATOM 0 HG SER A 26 16.186 -7.704 -8.289 1.00 0.00 H new ATOM 377 N VAL A 27 14.214 -8.220 -3.348 1.00 0.00 N ATOM 378 CA VAL A 27 14.572 -9.103 -2.244 1.00 0.00 C ATOM 379 C VAL A 27 13.610 -8.935 -1.072 1.00 0.00 C ATOM 380 O VAL A 27 13.240 -9.908 -0.415 1.00 0.00 O ATOM 381 CB VAL A 27 16.013 -8.841 -1.760 1.00 0.00 C ATOM 382 CG1 VAL A 27 16.157 -7.417 -1.246 1.00 0.00 C ATOM 383 CG2 VAL A 27 16.409 -9.846 -0.688 1.00 0.00 C ATOM 0 H VAL A 27 13.409 -7.621 -3.165 1.00 0.00 H new ATOM 0 HA VAL A 27 14.505 -10.124 -2.619 1.00 0.00 H new ATOM 0 HB VAL A 27 16.687 -8.964 -2.608 1.00 0.00 H new ATOM 0 HG11 VAL A 27 17.181 -7.253 -0.910 1.00 0.00 H new ATOM 0 HG12 VAL A 27 15.922 -6.716 -2.047 1.00 0.00 H new ATOM 0 HG13 VAL A 27 15.472 -7.260 -0.413 1.00 0.00 H new ATOM 0 HG21 VAL A 27 17.429 -9.645 -0.359 1.00 0.00 H new ATOM 0 HG22 VAL A 27 15.730 -9.759 0.161 1.00 0.00 H new ATOM 0 HG23 VAL A 27 16.352 -10.855 -1.096 1.00 0.00 H new ATOM 393 N SER A 28 13.211 -7.695 -0.816 1.00 0.00 N ATOM 394 CA SER A 28 12.293 -7.397 0.276 1.00 0.00 C ATOM 395 C SER A 28 10.853 -7.693 -0.127 1.00 0.00 C ATOM 396 O SER A 28 10.289 -8.720 0.252 1.00 0.00 O ATOM 397 CB SER A 28 12.428 -5.932 0.698 1.00 0.00 C ATOM 398 OG SER A 28 12.135 -5.061 -0.380 1.00 0.00 O ATOM 0 H SER A 28 13.509 -6.879 -1.350 1.00 0.00 H new ATOM 0 HA SER A 28 12.552 -8.036 1.120 1.00 0.00 H new ATOM 0 HB2 SER A 28 11.754 -5.726 1.529 1.00 0.00 H new ATOM 0 HB3 SER A 28 13.441 -5.745 1.055 1.00 0.00 H new ATOM 0 HG SER A 28 12.931 -4.958 -0.943 1.00 0.00 H new ATOM 404 N SER A 29 10.264 -6.787 -0.897 1.00 0.00 N ATOM 405 CA SER A 29 8.889 -6.947 -1.355 1.00 0.00 C ATOM 406 C SER A 29 7.929 -7.031 -0.173 1.00 0.00 C ATOM 407 O SER A 29 7.899 -8.029 0.546 1.00 0.00 O ATOM 408 CB SER A 29 8.760 -8.201 -2.222 1.00 0.00 C ATOM 409 OG SER A 29 7.403 -8.576 -2.380 1.00 0.00 O ATOM 0 H SER A 29 10.718 -5.932 -1.218 1.00 0.00 H new ATOM 0 HA SER A 29 8.627 -6.073 -1.952 1.00 0.00 H new ATOM 0 HB2 SER A 29 9.206 -8.018 -3.200 1.00 0.00 H new ATOM 0 HB3 SER A 29 9.316 -9.020 -1.766 1.00 0.00 H new ATOM 0 HG SER A 29 7.348 -9.379 -2.939 1.00 0.00 H new ATOM 415 N HIS A 30 7.145 -5.975 0.021 1.00 0.00 N ATOM 416 CA HIS A 30 6.182 -5.929 1.116 1.00 0.00 C ATOM 417 C HIS A 30 4.813 -6.419 0.656 1.00 0.00 C ATOM 418 O HIS A 30 4.676 -6.975 -0.433 1.00 0.00 O ATOM 419 CB HIS A 30 6.072 -4.505 1.665 1.00 0.00 C ATOM 420 CG HIS A 30 7.397 -3.867 1.944 1.00 0.00 C ATOM 421 ND1 HIS A 30 7.532 -2.550 2.329 1.00 0.00 N ATOM 422 CD2 HIS A 30 8.653 -4.373 1.893 1.00 0.00 C ATOM 423 CE1 HIS A 30 8.813 -2.273 2.502 1.00 0.00 C ATOM 424 NE2 HIS A 30 9.513 -3.362 2.244 1.00 0.00 N ATOM 0 H HIS A 30 7.158 -5.140 -0.565 1.00 0.00 H new ATOM 0 HA HIS A 30 6.536 -6.589 1.908 1.00 0.00 H new ATOM 0 HB2 HIS A 30 5.525 -3.890 0.950 1.00 0.00 H new ATOM 0 HB3 HIS A 30 5.486 -4.523 2.584 1.00 0.00 H new ATOM 0 HD2 HIS A 30 8.927 -5.383 1.626 1.00 0.00 H new ATOM 0 HE1 HIS A 30 9.218 -1.318 2.803 1.00 0.00 H new ATOM 0 HE2 HIS A 30 10.529 -3.440 2.297 1.00 0.00 H new ATOM 433 N TYR A 31 3.802 -6.208 1.493 1.00 0.00 N ATOM 434 CA TYR A 31 2.443 -6.628 1.171 1.00 0.00 C ATOM 435 C TYR A 31 1.419 -5.743 1.875 1.00 0.00 C ATOM 436 O TYR A 31 1.301 -5.768 3.100 1.00 0.00 O ATOM 437 CB TYR A 31 2.231 -8.089 1.569 1.00 0.00 C ATOM 438 CG TYR A 31 2.609 -9.074 0.485 1.00 0.00 C ATOM 439 CD1 TYR A 31 3.550 -10.068 0.721 1.00 0.00 C ATOM 440 CD2 TYR A 31 2.024 -9.009 -0.774 1.00 0.00 C ATOM 441 CE1 TYR A 31 3.898 -10.970 -0.267 1.00 0.00 C ATOM 442 CE2 TYR A 31 2.367 -9.907 -1.767 1.00 0.00 C ATOM 443 CZ TYR A 31 3.304 -10.885 -1.508 1.00 0.00 C ATOM 444 OH TYR A 31 3.648 -11.781 -2.495 1.00 0.00 O ATOM 0 H TYR A 31 3.898 -5.749 2.399 1.00 0.00 H new ATOM 0 HA TYR A 31 2.304 -6.528 0.095 1.00 0.00 H new ATOM 0 HB2 TYR A 31 2.818 -8.302 2.462 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.184 -8.236 1.833 1.00 0.00 H new ATOM 0 HD1 TYR A 31 4.017 -10.137 1.692 1.00 0.00 H new ATOM 0 HD2 TYR A 31 1.290 -8.244 -0.980 1.00 0.00 H new ATOM 0 HE1 TYR A 31 4.631 -11.737 -0.068 1.00 0.00 H new ATOM 0 HE2 TYR A 31 1.904 -9.843 -2.740 1.00 0.00 H new ATOM 0 HH TYR A 31 3.138 -11.584 -3.308 1.00 0.00 H new ATOM 454 N CYS A 32 0.681 -4.962 1.093 1.00 0.00 N ATOM 455 CA CYS A 32 -0.333 -4.070 1.642 1.00 0.00 C ATOM 456 C CYS A 32 -1.470 -4.866 2.275 1.00 0.00 C ATOM 457 O CYS A 32 -1.849 -5.927 1.781 1.00 0.00 O ATOM 458 CB CYS A 32 -0.883 -3.153 0.548 1.00 0.00 C ATOM 459 SG CYS A 32 -1.864 -1.752 1.177 1.00 0.00 S ATOM 0 H CYS A 32 0.766 -4.929 0.077 1.00 0.00 H new ATOM 0 HA CYS A 32 0.134 -3.460 2.415 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.050 -2.765 -0.039 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.503 -3.742 -0.128 1.00 0.00 H new ATOM 464 N THR A 33 -2.009 -4.345 3.372 1.00 0.00 N ATOM 465 CA THR A 33 -3.103 -5.007 4.074 1.00 0.00 C ATOM 466 C THR A 33 -4.462 -4.539 3.554 1.00 0.00 C ATOM 467 O THR A 33 -5.497 -4.839 4.148 1.00 0.00 O ATOM 468 CB THR A 33 -3.005 -4.738 5.577 1.00 0.00 C ATOM 469 OG1 THR A 33 -4.179 -5.171 6.241 1.00 0.00 O ATOM 470 CG2 THR A 33 -2.801 -3.276 5.910 1.00 0.00 C ATOM 0 H THR A 33 -1.707 -3.467 3.794 1.00 0.00 H new ATOM 0 HA THR A 33 -3.017 -6.078 3.890 1.00 0.00 H new ATOM 0 HB THR A 33 -2.132 -5.296 5.915 1.00 0.00 H new ATOM 0 HG1 THR A 33 -4.814 -5.526 5.584 1.00 0.00 H new ATOM 0 HG21 THR A 33 -2.740 -3.154 6.991 1.00 0.00 H new ATOM 0 HG22 THR A 33 -1.876 -2.924 5.452 1.00 0.00 H new ATOM 0 HG23 THR A 33 -3.640 -2.695 5.526 1.00 0.00 H new ATOM 478 N GLY A 34 -4.456 -3.804 2.443 1.00 0.00 N ATOM 479 CA GLY A 34 -5.697 -3.313 1.871 1.00 0.00 C ATOM 480 C GLY A 34 -6.578 -2.616 2.892 1.00 0.00 C ATOM 481 O GLY A 34 -7.802 -2.607 2.763 1.00 0.00 O ATOM 0 H GLY A 34 -3.614 -3.541 1.930 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -5.470 -2.621 1.061 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -6.245 -4.147 1.433 1.00 0.00 H new ATOM 485 N ARG A 35 -5.953 -2.034 3.911 1.00 0.00 N ATOM 486 CA ARG A 35 -6.688 -1.335 4.960 1.00 0.00 C ATOM 487 C ARG A 35 -6.612 0.175 4.767 1.00 0.00 C ATOM 488 O ARG A 35 -7.571 0.896 5.045 1.00 0.00 O ATOM 489 CB ARG A 35 -6.137 -1.714 6.336 1.00 0.00 C ATOM 490 CG ARG A 35 -6.717 -3.005 6.889 1.00 0.00 C ATOM 491 CD ARG A 35 -7.928 -2.740 7.769 1.00 0.00 C ATOM 492 NE ARG A 35 -8.912 -3.816 7.684 1.00 0.00 N ATOM 493 CZ ARG A 35 -9.900 -3.988 8.560 1.00 0.00 C ATOM 494 NH1 ARG A 35 -10.039 -3.157 9.586 1.00 0.00 N ATOM 495 NH2 ARG A 35 -10.752 -4.993 8.409 1.00 0.00 N ATOM 0 H ARG A 35 -4.940 -2.032 4.033 1.00 0.00 H new ATOM 0 HA ARG A 35 -7.734 -1.637 4.898 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -5.053 -1.811 6.270 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -6.342 -0.904 7.036 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -7.001 -3.660 6.065 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -5.955 -3.530 7.465 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -7.606 -2.624 8.804 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -8.393 -1.800 7.473 1.00 0.00 H new ATOM 0 HE ARG A 35 -8.838 -4.474 6.908 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -9.387 -2.382 9.706 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -10.798 -3.294 10.254 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -10.650 -5.634 7.622 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -11.509 -5.125 9.080 1.00 0.00 H new ATOM 509 N SER A 36 -5.466 0.649 4.290 1.00 0.00 N ATOM 510 CA SER A 36 -5.266 2.075 4.060 1.00 0.00 C ATOM 511 C SER A 36 -4.017 2.322 3.219 1.00 0.00 C ATOM 512 O SER A 36 -3.244 1.401 2.953 1.00 0.00 O ATOM 513 CB SER A 36 -5.151 2.817 5.393 1.00 0.00 C ATOM 514 OG SER A 36 -6.423 3.242 5.852 1.00 0.00 O ATOM 0 H SER A 36 -4.662 0.067 4.055 1.00 0.00 H new ATOM 0 HA SER A 36 -6.130 2.453 3.514 1.00 0.00 H new ATOM 0 HB2 SER A 36 -4.692 2.166 6.137 1.00 0.00 H new ATOM 0 HB3 SER A 36 -4.496 3.680 5.277 1.00 0.00 H new ATOM 0 HG SER A 36 -7.085 2.541 5.676 1.00 0.00 H new ATOM 520 N CYS A 37 -3.826 3.570 2.803 1.00 0.00 N ATOM 521 CA CYS A 37 -2.671 3.936 1.992 1.00 0.00 C ATOM 522 C CYS A 37 -1.402 3.991 2.838 1.00 0.00 C ATOM 523 O CYS A 37 -0.296 3.814 2.326 1.00 0.00 O ATOM 524 CB CYS A 37 -2.903 5.288 1.316 1.00 0.00 C ATOM 525 SG CYS A 37 -1.829 5.589 -0.125 1.00 0.00 S ATOM 0 H CYS A 37 -4.456 4.344 3.014 1.00 0.00 H new ATOM 0 HA CYS A 37 -2.542 3.170 1.227 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.944 5.351 1.000 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -2.744 6.081 2.047 1.00 0.00 H new ATOM 530 N GLU A 38 -1.566 4.239 4.134 1.00 0.00 N ATOM 531 CA GLU A 38 -0.431 4.317 5.047 1.00 0.00 C ATOM 532 C GLU A 38 0.360 3.012 5.046 1.00 0.00 C ATOM 533 O GLU A 38 0.105 2.119 5.854 1.00 0.00 O ATOM 534 CB GLU A 38 -0.910 4.635 6.464 1.00 0.00 C ATOM 535 CG GLU A 38 -1.835 5.839 6.537 1.00 0.00 C ATOM 536 CD GLU A 38 -1.613 6.670 7.785 1.00 0.00 C ATOM 537 OE1 GLU A 38 -2.484 6.643 8.680 1.00 0.00 O ATOM 538 OE2 GLU A 38 -0.567 7.349 7.868 1.00 0.00 O ATOM 0 H GLU A 38 -2.473 4.389 4.575 1.00 0.00 H new ATOM 0 HA GLU A 38 0.224 5.118 4.704 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -1.427 3.765 6.868 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -0.043 4.814 7.100 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -1.682 6.464 5.657 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -2.870 5.499 6.511 1.00 0.00 H new ATOM 545 N CYS A 39 1.321 2.910 4.133 1.00 0.00 N ATOM 546 CA CYS A 39 2.150 1.716 4.024 1.00 0.00 C ATOM 547 C CYS A 39 2.912 1.461 5.325 1.00 0.00 C ATOM 548 O CYS A 39 3.823 2.212 5.673 1.00 0.00 O ATOM 549 CB CYS A 39 3.137 1.864 2.864 1.00 0.00 C ATOM 550 SG CYS A 39 4.060 0.342 2.474 1.00 0.00 S ATOM 0 H CYS A 39 1.544 3.641 3.458 1.00 0.00 H new ATOM 0 HA CYS A 39 1.497 0.864 3.834 1.00 0.00 H new ATOM 0 HB2 CYS A 39 2.592 2.183 1.976 1.00 0.00 H new ATOM 0 HB3 CYS A 39 3.847 2.655 3.104 1.00 0.00 H new ATOM 555 N PRO A 40 2.552 0.395 6.063 1.00 0.00 N ATOM 556 CA PRO A 40 3.213 0.054 7.327 1.00 0.00 C ATOM 557 C PRO A 40 4.728 -0.039 7.180 1.00 0.00 C ATOM 558 O PRO A 40 5.266 0.111 6.083 1.00 0.00 O ATOM 559 CB PRO A 40 2.626 -1.315 7.681 1.00 0.00 C ATOM 560 CG PRO A 40 1.305 -1.349 6.995 1.00 0.00 C ATOM 561 CD PRO A 40 1.477 -0.560 5.728 1.00 0.00 C ATOM 0 HA PRO A 40 3.046 0.813 8.091 1.00 0.00 H new ATOM 0 HB2 PRO A 40 3.271 -2.123 7.337 1.00 0.00 H new ATOM 0 HB3 PRO A 40 2.515 -1.432 8.759 1.00 0.00 H new ATOM 0 HG2 PRO A 40 1.004 -2.374 6.779 1.00 0.00 H new ATOM 0 HG3 PRO A 40 0.528 -0.914 7.623 1.00 0.00 H new ATOM 0 HD2 PRO A 40 1.755 -1.200 4.891 1.00 0.00 H new ATOM 0 HD3 PRO A 40 0.557 -0.047 5.446 1.00 0.00 H new ATOM 569 N SER A 41 5.412 -0.288 8.292 1.00 0.00 N ATOM 570 CA SER A 41 6.866 -0.401 8.287 1.00 0.00 C ATOM 571 C SER A 41 7.312 -1.716 8.920 1.00 0.00 C ATOM 572 O SER A 41 7.948 -1.727 9.974 1.00 0.00 O ATOM 573 CB SER A 41 7.493 0.779 9.033 1.00 0.00 C ATOM 574 OG SER A 41 6.640 1.911 9.006 1.00 0.00 O ATOM 0 H SER A 41 4.983 -0.415 9.208 1.00 0.00 H new ATOM 0 HA SER A 41 7.204 -0.386 7.251 1.00 0.00 H new ATOM 0 HB2 SER A 41 7.693 0.495 10.066 1.00 0.00 H new ATOM 0 HB3 SER A 41 8.452 1.031 8.580 1.00 0.00 H new ATOM 0 HG SER A 41 7.062 2.651 9.491 1.00 0.00 H new ATOM 580 N TYR A 42 6.972 -2.824 8.269 1.00 0.00 N ATOM 581 CA TYR A 42 7.337 -4.145 8.767 1.00 0.00 C ATOM 582 C TYR A 42 7.725 -5.072 7.618 1.00 0.00 C ATOM 583 O TYR A 42 7.213 -4.944 6.506 1.00 0.00 O ATOM 584 CB TYR A 42 6.178 -4.752 9.559 1.00 0.00 C ATOM 585 CG TYR A 42 4.935 -4.987 8.731 1.00 0.00 C ATOM 586 CD1 TYR A 42 3.818 -4.174 8.874 1.00 0.00 C ATOM 587 CD2 TYR A 42 4.879 -6.023 7.806 1.00 0.00 C ATOM 588 CE1 TYR A 42 2.680 -4.385 8.119 1.00 0.00 C ATOM 589 CE2 TYR A 42 3.744 -6.240 7.047 1.00 0.00 C ATOM 590 CZ TYR A 42 2.648 -5.419 7.207 1.00 0.00 C ATOM 591 OH TYR A 42 1.517 -5.633 6.453 1.00 0.00 O ATOM 0 H TYR A 42 6.445 -2.833 7.396 1.00 0.00 H new ATOM 0 HA TYR A 42 8.198 -4.033 9.425 1.00 0.00 H new ATOM 0 HB2 TYR A 42 6.501 -5.699 9.991 1.00 0.00 H new ATOM 0 HB3 TYR A 42 5.931 -4.091 10.390 1.00 0.00 H new ATOM 0 HD1 TYR A 42 3.839 -3.363 9.587 1.00 0.00 H new ATOM 0 HD2 TYR A 42 5.735 -6.668 7.678 1.00 0.00 H new ATOM 0 HE1 TYR A 42 1.820 -3.743 8.243 1.00 0.00 H new ATOM 0 HE2 TYR A 42 3.716 -7.049 6.332 1.00 0.00 H new ATOM 0 HH TYR A 42 1.660 -6.399 5.859 1.00 0.00 H new ATOM 601 N PRO A 43 8.639 -6.024 7.873 1.00 0.00 N ATOM 602 CA PRO A 43 9.094 -6.975 6.853 1.00 0.00 C ATOM 603 C PRO A 43 7.933 -7.690 6.170 1.00 0.00 C ATOM 604 O PRO A 43 7.067 -8.262 6.832 1.00 0.00 O ATOM 605 CB PRO A 43 9.942 -7.972 7.647 1.00 0.00 C ATOM 606 CG PRO A 43 10.407 -7.209 8.839 1.00 0.00 C ATOM 607 CD PRO A 43 9.300 -6.248 9.172 1.00 0.00 C ATOM 0 HA PRO A 43 9.637 -6.480 6.048 1.00 0.00 H new ATOM 0 HB2 PRO A 43 9.358 -8.845 7.939 1.00 0.00 H new ATOM 0 HB3 PRO A 43 10.783 -8.335 7.056 1.00 0.00 H new ATOM 0 HG2 PRO A 43 10.609 -7.877 9.676 1.00 0.00 H new ATOM 0 HG3 PRO A 43 11.334 -6.677 8.625 1.00 0.00 H new ATOM 0 HD2 PRO A 43 8.612 -6.667 9.906 1.00 0.00 H new ATOM 0 HD3 PRO A 43 9.687 -5.319 9.591 1.00 0.00 H new ATOM 615 N GLY A 44 7.922 -7.654 4.842 1.00 0.00 N ATOM 616 CA GLY A 44 6.863 -8.303 4.091 1.00 0.00 C ATOM 617 C GLY A 44 6.789 -9.792 4.361 1.00 0.00 C ATOM 618 O GLY A 44 6.053 -10.492 3.634 1.00 0.00 O ATOM 619 OXT GLY A 44 7.467 -10.260 5.300 1.00 0.00 O ATOM 0 H GLY A 44 8.627 -7.187 4.272 1.00 0.00 H new ATOM 0 HA2 GLY A 44 5.908 -7.843 4.344 1.00 0.00 H new ATOM 0 HA3 GLY A 44 7.024 -8.138 3.026 1.00 0.00 H new TER 623 GLY A 44