USER MOD reduce.3.24.130724 H: found=0, std=0, add=278, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 279 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 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.105 USER MOD Single : A 12 GLN : amide:sc= -0.819 K(o=-0.82,f=-2.8!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot -160:sc= -0.0733 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.114 USER MOD Single : A 26 SER OG : rot 180:sc=-0.00591 USER MOD Single : A 28 SER OG : rot 25:sc= 0.568 USER MOD Single : A 29 SER OG : rot 33:sc= 1.04 USER MOD Single : A 30 HIS : no HE2:sc= -2.85 K(o=-2.8,f=-2) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 4:sc= 1.05 USER MOD Single : A 36 SER OG : rot -120:sc= 0.22 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 42 N CYS A 4 -10.264 10.549 -0.800 1.00 0.00 N ATOM 43 CA CYS A 4 -9.959 9.460 -1.727 1.00 0.00 C ATOM 44 C CYS A 4 -8.943 8.483 -1.133 1.00 0.00 C ATOM 45 O CYS A 4 -8.444 7.599 -1.830 1.00 0.00 O ATOM 46 CB CYS A 4 -9.425 10.020 -3.046 1.00 0.00 C ATOM 47 SG CYS A 4 -10.685 10.184 -4.352 1.00 0.00 S ATOM 0 HA CYS A 4 -10.886 8.916 -1.911 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -8.982 10.998 -2.860 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -8.626 9.372 -3.406 1.00 0.00 H new ATOM 52 N THR A 5 -8.638 8.644 0.151 1.00 0.00 N ATOM 53 CA THR A 5 -7.680 7.771 0.823 1.00 0.00 C ATOM 54 C THR A 5 -6.357 7.728 0.063 1.00 0.00 C ATOM 55 O THR A 5 -5.953 6.682 -0.445 1.00 0.00 O ATOM 56 CB THR A 5 -8.253 6.359 0.960 1.00 0.00 C ATOM 57 OG1 THR A 5 -9.669 6.393 0.976 1.00 0.00 O ATOM 58 CG2 THR A 5 -7.796 5.646 2.214 1.00 0.00 C ATOM 0 H THR A 5 -9.039 9.369 0.746 1.00 0.00 H new ATOM 0 HA THR A 5 -7.492 8.175 1.818 1.00 0.00 H new ATOM 0 HB THR A 5 -7.880 5.811 0.095 1.00 0.00 H new ATOM 0 HG1 THR A 5 -10.017 5.481 1.062 1.00 0.00 H new ATOM 0 HG21 THR A 5 -8.239 4.651 2.249 1.00 0.00 H new ATOM 0 HG22 THR A 5 -6.709 5.560 2.208 1.00 0.00 H new ATOM 0 HG23 THR A 5 -8.110 6.213 3.090 1.00 0.00 H new ATOM 66 N THR A 6 -5.688 8.874 -0.013 1.00 0.00 N ATOM 67 CA THR A 6 -4.413 8.969 -0.713 1.00 0.00 C ATOM 68 C THR A 6 -3.309 8.259 0.063 1.00 0.00 C ATOM 69 O THR A 6 -3.462 7.959 1.247 1.00 0.00 O ATOM 70 CB THR A 6 -4.037 10.435 -0.933 1.00 0.00 C ATOM 71 OG1 THR A 6 -4.556 11.248 0.105 1.00 0.00 O ATOM 72 CG2 THR A 6 -4.541 10.991 -2.247 1.00 0.00 C ATOM 0 H THR A 6 -6.008 9.749 0.402 1.00 0.00 H new ATOM 0 HA THR A 6 -4.522 8.479 -1.681 1.00 0.00 H new ATOM 0 HB THR A 6 -2.947 10.455 -0.942 1.00 0.00 H new ATOM 0 HG1 THR A 6 -4.303 12.182 -0.053 1.00 0.00 H new ATOM 0 HG21 THR A 6 -4.240 12.034 -2.340 1.00 0.00 H new ATOM 0 HG22 THR A 6 -4.118 10.417 -3.071 1.00 0.00 H new ATOM 0 HG23 THR A 6 -5.628 10.923 -2.278 1.00 0.00 H new ATOM 80 N GLY A 7 -2.197 7.991 -0.614 1.00 0.00 N ATOM 81 CA GLY A 7 -1.083 7.316 0.026 1.00 0.00 C ATOM 82 C GLY A 7 -0.303 6.442 -0.940 1.00 0.00 C ATOM 83 O GLY A 7 -0.644 6.362 -2.120 1.00 0.00 O ATOM 0 H GLY A 7 -2.048 8.229 -1.594 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.414 8.058 0.462 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.456 6.703 0.846 1.00 0.00 H new ATOM 87 N PRO A 8 0.759 5.770 -0.464 1.00 0.00 N ATOM 88 CA PRO A 8 1.584 4.899 -1.307 1.00 0.00 C ATOM 89 C PRO A 8 0.884 3.589 -1.652 1.00 0.00 C ATOM 90 O PRO A 8 1.163 2.979 -2.684 1.00 0.00 O ATOM 91 CB PRO A 8 2.813 4.635 -0.437 1.00 0.00 C ATOM 92 CG PRO A 8 2.318 4.759 0.962 1.00 0.00 C ATOM 93 CD PRO A 8 1.239 5.809 0.931 1.00 0.00 C ATOM 0 HA PRO A 8 1.812 5.358 -2.269 1.00 0.00 H new ATOM 0 HB2 PRO A 8 3.226 3.644 -0.625 1.00 0.00 H new ATOM 0 HB3 PRO A 8 3.606 5.355 -0.642 1.00 0.00 H new ATOM 0 HG2 PRO A 8 1.926 3.808 1.323 1.00 0.00 H new ATOM 0 HG3 PRO A 8 3.124 5.048 1.637 1.00 0.00 H new ATOM 0 HD2 PRO A 8 0.440 5.584 1.637 1.00 0.00 H new ATOM 0 HD3 PRO A 8 1.629 6.792 1.194 1.00 0.00 H new ATOM 101 N CYS A 9 -0.025 3.159 -0.782 1.00 0.00 N ATOM 102 CA CYS A 9 -0.762 1.919 -0.997 1.00 0.00 C ATOM 103 C CYS A 9 -2.236 2.198 -1.272 1.00 0.00 C ATOM 104 O CYS A 9 -3.105 1.873 -0.462 1.00 0.00 O ATOM 105 CB CYS A 9 -0.621 1.003 0.221 1.00 0.00 C ATOM 106 SG CYS A 9 -0.739 -0.773 -0.167 1.00 0.00 S ATOM 0 H CYS A 9 -0.268 3.651 0.078 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.340 1.422 -1.870 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.339 1.197 0.699 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.394 1.258 0.945 1.00 0.00 H new ATOM 111 N CYS A 10 -2.513 2.802 -2.423 1.00 0.00 N ATOM 112 CA CYS A 10 -3.883 3.125 -2.805 1.00 0.00 C ATOM 113 C CYS A 10 -4.143 2.755 -4.262 1.00 0.00 C ATOM 114 O CYS A 10 -3.263 2.235 -4.948 1.00 0.00 O ATOM 115 CB CYS A 10 -4.160 4.614 -2.589 1.00 0.00 C ATOM 116 SG CYS A 10 -3.463 5.285 -1.044 1.00 0.00 S ATOM 0 H CYS A 10 -1.808 3.077 -3.107 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.555 2.543 -2.174 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.754 5.174 -3.431 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -5.238 4.776 -2.589 1.00 0.00 H new ATOM 121 N ARG A 11 -5.358 3.026 -4.728 1.00 0.00 N ATOM 122 CA ARG A 11 -5.735 2.722 -6.104 1.00 0.00 C ATOM 123 C ARG A 11 -6.362 3.939 -6.777 1.00 0.00 C ATOM 124 O ARG A 11 -7.370 3.822 -7.474 1.00 0.00 O ATOM 125 CB ARG A 11 -6.710 1.544 -6.138 1.00 0.00 C ATOM 126 CG ARG A 11 -6.991 1.027 -7.540 1.00 0.00 C ATOM 127 CD ARG A 11 -7.479 -0.412 -7.516 1.00 0.00 C ATOM 128 NE ARG A 11 -8.505 -0.659 -8.525 1.00 0.00 N ATOM 129 CZ ARG A 11 -8.251 -0.786 -9.825 1.00 0.00 C ATOM 130 NH1 ARG A 11 -7.007 -0.690 -10.278 1.00 0.00 N ATOM 131 NH2 ARG A 11 -9.244 -1.010 -10.676 1.00 0.00 N ATOM 0 H ARG A 11 -6.098 3.455 -4.173 1.00 0.00 H new ATOM 0 HA ARG A 11 -4.832 2.452 -6.652 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -6.306 0.731 -5.534 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -7.650 1.847 -5.676 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -7.740 1.658 -8.018 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -6.085 1.095 -8.142 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -6.637 -1.083 -7.684 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -7.879 -0.643 -6.529 1.00 0.00 H new ATOM 0 HE ARG A 11 -9.474 -0.739 -8.215 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -6.240 -0.518 -9.628 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -6.819 -0.788 -11.276 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -10.202 -1.085 -10.334 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -9.049 -1.107 -11.673 1.00 0.00 H new ATOM 145 N GLN A 12 -5.754 5.107 -6.558 1.00 0.00 N ATOM 146 CA GLN A 12 -6.231 6.370 -7.132 1.00 0.00 C ATOM 147 C GLN A 12 -7.287 7.026 -6.239 1.00 0.00 C ATOM 148 O GLN A 12 -7.358 8.252 -6.149 1.00 0.00 O ATOM 149 CB GLN A 12 -6.772 6.163 -8.559 1.00 0.00 C ATOM 150 CG GLN A 12 -8.290 6.078 -8.656 1.00 0.00 C ATOM 151 CD GLN A 12 -8.942 7.440 -8.800 1.00 0.00 C ATOM 152 OE1 GLN A 12 -8.272 8.471 -8.739 1.00 0.00 O ATOM 153 NE2 GLN A 12 -10.256 7.449 -8.991 1.00 0.00 N ATOM 0 H GLN A 12 -4.920 5.205 -5.980 1.00 0.00 H new ATOM 0 HA GLN A 12 -5.378 7.046 -7.189 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -6.426 6.984 -9.187 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -6.343 5.248 -8.967 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -8.562 5.457 -9.510 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -8.680 5.585 -7.766 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -10.771 6.570 -9.035 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -10.750 8.335 -9.094 1.00 0.00 H new ATOM 162 N CYS A 13 -8.104 6.208 -5.582 1.00 0.00 N ATOM 163 CA CYS A 13 -9.148 6.718 -4.702 1.00 0.00 C ATOM 164 C CYS A 13 -9.761 5.593 -3.873 1.00 0.00 C ATOM 165 O CYS A 13 -10.950 5.620 -3.557 1.00 0.00 O ATOM 166 CB CYS A 13 -10.236 7.417 -5.520 1.00 0.00 C ATOM 167 SG CYS A 13 -11.463 8.315 -4.514 1.00 0.00 S ATOM 0 H CYS A 13 -8.063 5.191 -5.643 1.00 0.00 H new ATOM 0 HA CYS A 13 -8.695 7.439 -4.022 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -9.764 8.118 -6.209 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -10.753 6.674 -6.127 1.00 0.00 H new ATOM 172 N LYS A 14 -8.943 4.605 -3.524 1.00 0.00 N ATOM 173 CA LYS A 14 -9.410 3.474 -2.731 1.00 0.00 C ATOM 174 C LYS A 14 -8.235 2.668 -2.191 1.00 0.00 C ATOM 175 O LYS A 14 -7.196 2.554 -2.842 1.00 0.00 O ATOM 176 CB LYS A 14 -10.317 2.575 -3.573 1.00 0.00 C ATOM 177 CG LYS A 14 -11.396 1.872 -2.765 1.00 0.00 C ATOM 178 CD LYS A 14 -11.849 0.587 -3.439 1.00 0.00 C ATOM 179 CE LYS A 14 -11.123 -0.623 -2.877 1.00 0.00 C ATOM 180 NZ LYS A 14 -11.505 -1.878 -3.581 1.00 0.00 N ATOM 0 H LYS A 14 -7.956 4.565 -3.777 1.00 0.00 H new ATOM 0 HA LYS A 14 -9.979 3.863 -1.887 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -10.790 3.176 -4.350 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -9.706 1.826 -4.077 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -11.017 1.647 -1.768 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -12.249 2.538 -2.639 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -12.923 0.463 -3.303 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -11.669 0.655 -4.512 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -10.047 -0.472 -2.962 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -11.348 -0.720 -1.815 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -10.987 -2.680 -3.167 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -12.528 -2.036 -3.478 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -11.267 -1.796 -4.590 1.00 0.00 H new ATOM 194 N LEU A 15 -8.406 2.108 -0.998 1.00 0.00 N ATOM 195 CA LEU A 15 -7.359 1.310 -0.370 1.00 0.00 C ATOM 196 C LEU A 15 -6.919 0.174 -1.289 1.00 0.00 C ATOM 197 O LEU A 15 -7.746 -0.593 -1.782 1.00 0.00 O ATOM 198 CB LEU A 15 -7.853 0.744 0.964 1.00 0.00 C ATOM 199 CG LEU A 15 -6.919 0.980 2.152 1.00 0.00 C ATOM 200 CD1 LEU A 15 -5.529 0.438 1.854 1.00 0.00 C ATOM 201 CD2 LEU A 15 -6.856 2.461 2.492 1.00 0.00 C ATOM 0 H LEU A 15 -9.260 2.192 -0.446 1.00 0.00 H new ATOM 0 HA LEU A 15 -6.501 1.957 -0.186 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -8.824 1.185 1.191 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -8.009 -0.329 0.851 1.00 0.00 H new ATOM 0 HG LEU A 15 -7.316 0.446 3.015 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -4.878 0.615 2.710 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -5.590 -0.633 1.660 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -5.122 0.943 0.978 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -6.187 2.612 3.339 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -6.482 3.016 1.632 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -7.853 2.818 2.749 1.00 0.00 H new ATOM 213 N LYS A 16 -5.613 0.074 -1.519 1.00 0.00 N ATOM 214 CA LYS A 16 -5.068 -0.969 -2.382 1.00 0.00 C ATOM 215 C LYS A 16 -5.540 -2.351 -1.934 1.00 0.00 C ATOM 216 O LYS A 16 -5.764 -2.584 -0.746 1.00 0.00 O ATOM 217 CB LYS A 16 -3.539 -0.914 -2.382 1.00 0.00 C ATOM 218 CG LYS A 16 -2.921 -1.168 -3.747 1.00 0.00 C ATOM 219 CD LYS A 16 -1.654 -0.352 -3.945 1.00 0.00 C ATOM 220 CE LYS A 16 -1.440 -0.002 -5.409 1.00 0.00 C ATOM 221 NZ LYS A 16 -0.497 -0.944 -6.073 1.00 0.00 N ATOM 0 H LYS A 16 -4.914 0.701 -1.121 1.00 0.00 H new ATOM 0 HA LYS A 16 -5.431 -0.793 -3.395 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -3.219 0.065 -2.024 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.157 -1.652 -1.677 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -2.692 -2.229 -3.852 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -3.641 -0.918 -4.526 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.714 0.563 -3.356 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -0.796 -0.914 -3.575 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -2.397 -0.019 -5.930 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.053 1.014 -5.487 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -0.378 -0.671 -7.069 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 0.424 -0.909 -5.592 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -0.878 -1.910 -6.022 1.00 0.00 H new ATOM 235 N PRO A 17 -5.698 -3.290 -2.883 1.00 0.00 N ATOM 236 CA PRO A 17 -6.147 -4.653 -2.577 1.00 0.00 C ATOM 237 C PRO A 17 -5.326 -5.298 -1.465 1.00 0.00 C ATOM 238 O PRO A 17 -4.097 -5.222 -1.463 1.00 0.00 O ATOM 239 CB PRO A 17 -5.940 -5.399 -3.897 1.00 0.00 C ATOM 240 CG PRO A 17 -6.022 -4.345 -4.945 1.00 0.00 C ATOM 241 CD PRO A 17 -5.453 -3.098 -4.325 1.00 0.00 C ATOM 0 HA PRO A 17 -7.176 -4.672 -2.218 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -4.975 -5.904 -3.919 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -6.703 -6.163 -4.044 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -5.457 -4.632 -5.832 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -7.053 -4.188 -5.261 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -4.390 -2.991 -4.541 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -5.946 -2.202 -4.700 1.00 0.00 H new ATOM 249 N ALA A 18 -6.014 -5.932 -0.521 1.00 0.00 N ATOM 250 CA ALA A 18 -5.349 -6.591 0.597 1.00 0.00 C ATOM 251 C ALA A 18 -4.381 -7.662 0.107 1.00 0.00 C ATOM 252 O ALA A 18 -4.788 -8.644 -0.513 1.00 0.00 O ATOM 253 CB ALA A 18 -6.379 -7.199 1.538 1.00 0.00 C ATOM 0 H ALA A 18 -7.031 -6.003 -0.508 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.774 -5.840 1.139 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -5.869 -7.688 2.368 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -7.029 -6.413 1.923 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -6.978 -7.932 0.997 1.00 0.00 H new ATOM 259 N GLY A 19 -3.097 -7.465 0.389 1.00 0.00 N ATOM 260 CA GLY A 19 -2.091 -8.423 -0.030 1.00 0.00 C ATOM 261 C GLY A 19 -1.324 -7.961 -1.255 1.00 0.00 C ATOM 262 O GLY A 19 -0.811 -8.778 -2.018 1.00 0.00 O ATOM 0 H GLY A 19 -2.736 -6.660 0.900 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -1.393 -8.593 0.789 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.570 -9.378 -0.244 1.00 0.00 H new ATOM 266 N THR A 20 -1.246 -6.647 -1.442 1.00 0.00 N ATOM 267 CA THR A 20 -0.537 -6.078 -2.582 1.00 0.00 C ATOM 268 C THR A 20 0.559 -5.123 -2.118 1.00 0.00 C ATOM 269 O THR A 20 0.278 -4.068 -1.550 1.00 0.00 O ATOM 270 CB THR A 20 -1.513 -5.344 -3.503 1.00 0.00 C ATOM 271 OG1 THR A 20 -2.515 -6.227 -3.976 1.00 0.00 O ATOM 272 CG2 THR A 20 -0.845 -4.720 -4.709 1.00 0.00 C ATOM 0 H THR A 20 -1.665 -5.957 -0.819 1.00 0.00 H new ATOM 0 HA THR A 20 -0.073 -6.895 -3.135 1.00 0.00 H new ATOM 0 HB THR A 20 -1.942 -4.548 -2.894 1.00 0.00 H new ATOM 0 HG1 THR A 20 -2.927 -5.852 -4.782 1.00 0.00 H new ATOM 0 HG21 THR A 20 -1.594 -4.216 -5.320 1.00 0.00 H new ATOM 0 HG22 THR A 20 -0.100 -3.997 -4.378 1.00 0.00 H new ATOM 0 HG23 THR A 20 -0.360 -5.497 -5.299 1.00 0.00 H new ATOM 280 N THR A 21 1.808 -5.501 -2.365 1.00 0.00 N ATOM 281 CA THR A 21 2.947 -4.678 -1.974 1.00 0.00 C ATOM 282 C THR A 21 2.883 -3.308 -2.641 1.00 0.00 C ATOM 283 O THR A 21 2.385 -3.172 -3.758 1.00 0.00 O ATOM 284 CB THR A 21 4.256 -5.377 -2.343 1.00 0.00 C ATOM 285 OG1 THR A 21 5.350 -4.483 -2.235 1.00 0.00 O ATOM 286 CG2 THR A 21 4.258 -5.938 -3.749 1.00 0.00 C ATOM 0 H THR A 21 2.058 -6.372 -2.834 1.00 0.00 H new ATOM 0 HA THR A 21 2.909 -4.538 -0.894 1.00 0.00 H new ATOM 0 HB THR A 21 4.351 -6.204 -1.639 1.00 0.00 H new ATOM 0 HG1 THR A 21 6.178 -4.949 -2.473 1.00 0.00 H new ATOM 0 HG21 THR A 21 5.215 -6.420 -3.947 1.00 0.00 H new ATOM 0 HG22 THR A 21 3.456 -6.669 -3.850 1.00 0.00 H new ATOM 0 HG23 THR A 21 4.105 -5.129 -4.464 1.00 0.00 H new ATOM 294 N CYS A 22 3.390 -2.294 -1.947 1.00 0.00 N ATOM 295 CA CYS A 22 3.390 -0.933 -2.472 1.00 0.00 C ATOM 296 C CYS A 22 4.766 -0.559 -3.014 1.00 0.00 C ATOM 297 O CYS A 22 4.881 0.208 -3.970 1.00 0.00 O ATOM 298 CB CYS A 22 2.972 0.056 -1.384 1.00 0.00 C ATOM 299 SG CYS A 22 3.934 -0.082 0.158 1.00 0.00 S ATOM 0 H CYS A 22 3.806 -2.389 -1.020 1.00 0.00 H new ATOM 0 HA CYS A 22 2.672 -0.886 -3.291 1.00 0.00 H new ATOM 0 HB2 CYS A 22 3.072 1.070 -1.772 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.917 -0.096 -1.156 1.00 0.00 H new ATOM 304 N TRP A 23 5.808 -1.105 -2.396 1.00 0.00 N ATOM 305 CA TRP A 23 7.177 -0.829 -2.817 1.00 0.00 C ATOM 306 C TRP A 23 7.971 -2.122 -2.969 1.00 0.00 C ATOM 307 O TRP A 23 8.286 -2.789 -1.984 1.00 0.00 O ATOM 308 CB TRP A 23 7.867 0.090 -1.807 1.00 0.00 C ATOM 309 CG TRP A 23 9.129 0.706 -2.330 1.00 0.00 C ATOM 310 CD1 TRP A 23 9.262 1.479 -3.447 1.00 0.00 C ATOM 311 CD2 TRP A 23 10.437 0.599 -1.757 1.00 0.00 C ATOM 312 NE1 TRP A 23 10.573 1.859 -3.604 1.00 0.00 N ATOM 313 CE2 TRP A 23 11.314 1.332 -2.579 1.00 0.00 C ATOM 314 CE3 TRP A 23 10.952 -0.045 -0.628 1.00 0.00 C ATOM 315 CZ2 TRP A 23 12.676 1.438 -2.307 1.00 0.00 C ATOM 316 CZ3 TRP A 23 12.304 0.062 -0.360 1.00 0.00 C ATOM 317 CH2 TRP A 23 13.152 0.799 -1.196 1.00 0.00 C ATOM 0 H TRP A 23 5.731 -1.741 -1.602 1.00 0.00 H new ATOM 0 HA TRP A 23 7.139 -0.331 -3.786 1.00 0.00 H new ATOM 0 HB2 TRP A 23 7.177 0.883 -1.517 1.00 0.00 H new ATOM 0 HB3 TRP A 23 8.095 -0.479 -0.906 1.00 0.00 H new ATOM 0 HD1 TRP A 23 8.455 1.752 -4.110 1.00 0.00 H new ATOM 0 HE1 TRP A 23 10.936 2.439 -4.361 1.00 0.00 H new ATOM 0 HE3 TRP A 23 10.306 -0.615 0.023 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 13.332 2.005 -2.951 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 12.713 -0.431 0.509 1.00 0.00 H new ATOM 0 HH2 TRP A 23 14.203 0.864 -0.958 1.00 0.00 H new ATOM 328 N ARG A 24 8.291 -2.471 -4.211 1.00 0.00 N ATOM 329 CA ARG A 24 9.048 -3.685 -4.494 1.00 0.00 C ATOM 330 C ARG A 24 10.242 -3.384 -5.393 1.00 0.00 C ATOM 331 O ARG A 24 10.149 -2.575 -6.316 1.00 0.00 O ATOM 332 CB ARG A 24 8.148 -4.731 -5.155 1.00 0.00 C ATOM 333 CG ARG A 24 7.411 -4.212 -6.379 1.00 0.00 C ATOM 334 CD ARG A 24 7.253 -5.295 -7.434 1.00 0.00 C ATOM 335 NE ARG A 24 7.363 -4.760 -8.789 1.00 0.00 N ATOM 336 CZ ARG A 24 7.279 -5.505 -9.889 1.00 0.00 C ATOM 337 NH1 ARG A 24 7.083 -6.815 -9.799 1.00 0.00 N ATOM 338 NH2 ARG A 24 7.390 -4.939 -11.083 1.00 0.00 N ATOM 0 H ARG A 24 8.038 -1.930 -5.038 1.00 0.00 H new ATOM 0 HA ARG A 24 9.418 -4.081 -3.548 1.00 0.00 H new ATOM 0 HB2 ARG A 24 8.754 -5.590 -5.443 1.00 0.00 H new ATOM 0 HB3 ARG A 24 7.420 -5.085 -4.425 1.00 0.00 H new ATOM 0 HG2 ARG A 24 6.428 -3.843 -6.084 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.955 -3.367 -6.802 1.00 0.00 H new ATOM 0 HD2 ARG A 24 8.014 -6.061 -7.284 1.00 0.00 H new ATOM 0 HD3 ARG A 24 6.284 -5.780 -7.313 1.00 0.00 H new ATOM 0 HE ARG A 24 7.513 -3.757 -8.899 1.00 0.00 H new ATOM 0 HH11 ARG A 24 6.996 -7.256 -8.883 1.00 0.00 H new ATOM 0 HH12 ARG A 24 7.019 -7.381 -10.646 1.00 0.00 H new ATOM 0 HH21 ARG A 24 7.540 -3.933 -11.159 1.00 0.00 H new ATOM 0 HH22 ARG A 24 7.326 -5.510 -11.926 1.00 0.00 H new ATOM 352 N THR A 25 11.364 -4.041 -5.117 1.00 0.00 N ATOM 353 CA THR A 25 12.578 -3.844 -5.902 1.00 0.00 C ATOM 354 C THR A 25 13.391 -5.132 -5.979 1.00 0.00 C ATOM 355 O THR A 25 14.621 -5.102 -5.991 1.00 0.00 O ATOM 356 CB THR A 25 13.427 -2.727 -5.293 1.00 0.00 C ATOM 357 OG1 THR A 25 12.611 -1.789 -4.615 1.00 0.00 O ATOM 358 CG2 THR A 25 14.242 -1.969 -6.319 1.00 0.00 C ATOM 0 H THR A 25 11.458 -4.714 -4.356 1.00 0.00 H new ATOM 0 HA THR A 25 12.286 -3.560 -6.913 1.00 0.00 H new ATOM 0 HB THR A 25 14.110 -3.226 -4.605 1.00 0.00 H new ATOM 0 HG1 THR A 25 13.173 -1.084 -4.231 1.00 0.00 H new ATOM 0 HG21 THR A 25 14.821 -1.191 -5.821 1.00 0.00 H new ATOM 0 HG22 THR A 25 14.919 -2.657 -6.826 1.00 0.00 H new ATOM 0 HG23 THR A 25 13.574 -1.513 -7.049 1.00 0.00 H new ATOM 366 N SER A 26 12.694 -6.263 -6.033 1.00 0.00 N ATOM 367 CA SER A 26 13.352 -7.562 -6.109 1.00 0.00 C ATOM 368 C SER A 26 14.239 -7.796 -4.891 1.00 0.00 C ATOM 369 O SER A 26 15.292 -8.427 -4.989 1.00 0.00 O ATOM 370 CB SER A 26 14.185 -7.661 -7.388 1.00 0.00 C ATOM 371 OG SER A 26 13.573 -6.953 -8.452 1.00 0.00 O ATOM 0 H SER A 26 11.675 -6.306 -6.026 1.00 0.00 H new ATOM 0 HA SER A 26 12.580 -8.331 -6.126 1.00 0.00 H new ATOM 0 HB2 SER A 26 15.183 -7.261 -7.208 1.00 0.00 H new ATOM 0 HB3 SER A 26 14.307 -8.708 -7.666 1.00 0.00 H new ATOM 0 HG SER A 26 14.126 -7.030 -9.257 1.00 0.00 H new ATOM 377 N VAL A 27 13.808 -7.283 -3.744 1.00 0.00 N ATOM 378 CA VAL A 27 14.563 -7.436 -2.506 1.00 0.00 C ATOM 379 C VAL A 27 13.670 -7.238 -1.288 1.00 0.00 C ATOM 380 O VAL A 27 13.732 -8.004 -0.326 1.00 0.00 O ATOM 381 CB VAL A 27 15.736 -6.441 -2.436 1.00 0.00 C ATOM 382 CG1 VAL A 27 16.862 -6.874 -3.361 1.00 0.00 C ATOM 383 CG2 VAL A 27 15.265 -5.035 -2.778 1.00 0.00 C ATOM 0 H VAL A 27 12.939 -6.757 -3.646 1.00 0.00 H new ATOM 0 HA VAL A 27 14.958 -8.452 -2.501 1.00 0.00 H new ATOM 0 HB VAL A 27 16.120 -6.433 -1.416 1.00 0.00 H new ATOM 0 HG11 VAL A 27 17.681 -6.158 -3.297 1.00 0.00 H new ATOM 0 HG12 VAL A 27 17.218 -7.860 -3.064 1.00 0.00 H new ATOM 0 HG13 VAL A 27 16.495 -6.915 -4.387 1.00 0.00 H new ATOM 0 HG21 VAL A 27 16.108 -4.346 -2.723 1.00 0.00 H new ATOM 0 HG22 VAL A 27 14.853 -5.025 -3.787 1.00 0.00 H new ATOM 0 HG23 VAL A 27 14.497 -4.726 -2.069 1.00 0.00 H new ATOM 393 N SER A 28 12.840 -6.204 -1.337 1.00 0.00 N ATOM 394 CA SER A 28 11.930 -5.899 -0.239 1.00 0.00 C ATOM 395 C SER A 28 10.495 -5.770 -0.741 1.00 0.00 C ATOM 396 O SER A 28 10.196 -4.928 -1.587 1.00 0.00 O ATOM 397 CB SER A 28 12.356 -4.606 0.460 1.00 0.00 C ATOM 398 OG SER A 28 12.128 -3.479 -0.368 1.00 0.00 O ATOM 0 H SER A 28 12.778 -5.561 -2.126 1.00 0.00 H new ATOM 0 HA SER A 28 11.974 -6.722 0.475 1.00 0.00 H new ATOM 0 HB2 SER A 28 11.803 -4.494 1.392 1.00 0.00 H new ATOM 0 HB3 SER A 28 13.413 -4.661 0.721 1.00 0.00 H new ATOM 0 HG SER A 28 11.420 -3.685 -1.013 1.00 0.00 H new ATOM 404 N SER A 29 9.612 -6.611 -0.212 1.00 0.00 N ATOM 405 CA SER A 29 8.208 -6.591 -0.607 1.00 0.00 C ATOM 406 C SER A 29 7.299 -6.589 0.618 1.00 0.00 C ATOM 407 O SER A 29 7.206 -7.584 1.337 1.00 0.00 O ATOM 408 CB SER A 29 7.888 -7.797 -1.491 1.00 0.00 C ATOM 409 OG SER A 29 7.975 -9.006 -0.757 1.00 0.00 O ATOM 0 H SER A 29 9.843 -7.314 0.490 1.00 0.00 H new ATOM 0 HA SER A 29 8.028 -5.677 -1.173 1.00 0.00 H new ATOM 0 HB2 SER A 29 6.886 -7.692 -1.906 1.00 0.00 H new ATOM 0 HB3 SER A 29 8.580 -7.829 -2.333 1.00 0.00 H new ATOM 0 HG SER A 29 7.701 -8.846 0.170 1.00 0.00 H new ATOM 415 N HIS A 30 6.630 -5.464 0.850 1.00 0.00 N ATOM 416 CA HIS A 30 5.728 -5.332 1.989 1.00 0.00 C ATOM 417 C HIS A 30 4.272 -5.340 1.533 1.00 0.00 C ATOM 418 O HIS A 30 3.717 -4.300 1.177 1.00 0.00 O ATOM 419 CB HIS A 30 6.027 -4.043 2.756 1.00 0.00 C ATOM 420 CG HIS A 30 7.469 -3.888 3.128 1.00 0.00 C ATOM 421 ND1 HIS A 30 7.886 -3.502 4.384 1.00 0.00 N ATOM 422 CD2 HIS A 30 8.596 -4.071 2.399 1.00 0.00 C ATOM 423 CE1 HIS A 30 9.206 -3.452 4.413 1.00 0.00 C ATOM 424 NE2 HIS A 30 9.661 -3.794 3.221 1.00 0.00 N ATOM 0 H HIS A 30 6.695 -4.631 0.265 1.00 0.00 H new ATOM 0 HA HIS A 30 5.888 -6.185 2.649 1.00 0.00 H new ATOM 0 HB2 HIS A 30 5.723 -3.190 2.149 1.00 0.00 H new ATOM 0 HB3 HIS A 30 5.422 -4.021 3.662 1.00 0.00 H new ATOM 0 HD1 HIS A 30 7.271 -3.288 5.169 1.00 0.00 H new ATOM 0 HD2 HIS A 30 8.647 -4.377 1.365 1.00 0.00 H new ATOM 0 HE1 HIS A 30 9.810 -3.178 5.266 1.00 0.00 H new ATOM 433 N TYR A 31 3.659 -6.519 1.548 1.00 0.00 N ATOM 434 CA TYR A 31 2.267 -6.662 1.137 1.00 0.00 C ATOM 435 C TYR A 31 1.348 -5.844 2.038 1.00 0.00 C ATOM 436 O TYR A 31 1.507 -5.834 3.259 1.00 0.00 O ATOM 437 CB TYR A 31 1.853 -8.134 1.168 1.00 0.00 C ATOM 438 CG TYR A 31 2.290 -8.911 -0.053 1.00 0.00 C ATOM 439 CD1 TYR A 31 3.081 -10.047 0.069 1.00 0.00 C ATOM 440 CD2 TYR A 31 1.912 -8.509 -1.328 1.00 0.00 C ATOM 441 CE1 TYR A 31 3.483 -10.759 -1.045 1.00 0.00 C ATOM 442 CE2 TYR A 31 2.310 -9.216 -2.447 1.00 0.00 C ATOM 443 CZ TYR A 31 3.095 -10.340 -2.300 1.00 0.00 C ATOM 444 OH TYR A 31 3.493 -11.047 -3.411 1.00 0.00 O ATOM 0 H TYR A 31 4.104 -7.389 1.840 1.00 0.00 H new ATOM 0 HA TYR A 31 2.174 -6.288 0.118 1.00 0.00 H new ATOM 0 HB2 TYR A 31 2.275 -8.603 2.057 1.00 0.00 H new ATOM 0 HB3 TYR A 31 0.769 -8.196 1.259 1.00 0.00 H new ATOM 0 HD1 TYR A 31 3.387 -10.379 1.050 1.00 0.00 H new ATOM 0 HD2 TYR A 31 1.297 -7.629 -1.447 1.00 0.00 H new ATOM 0 HE1 TYR A 31 4.098 -11.640 -0.933 1.00 0.00 H new ATOM 0 HE2 TYR A 31 2.008 -8.890 -3.431 1.00 0.00 H new ATOM 0 HH TYR A 31 3.134 -10.620 -4.217 1.00 0.00 H new ATOM 454 N CYS A 32 0.387 -5.157 1.429 1.00 0.00 N ATOM 455 CA CYS A 32 -0.557 -4.335 2.177 1.00 0.00 C ATOM 456 C CYS A 32 -1.543 -5.204 2.952 1.00 0.00 C ATOM 457 O CYS A 32 -1.568 -6.425 2.794 1.00 0.00 O ATOM 458 CB CYS A 32 -1.315 -3.402 1.230 1.00 0.00 C ATOM 459 SG CYS A 32 -1.133 -1.633 1.628 1.00 0.00 S ATOM 0 H CYS A 32 0.242 -5.153 0.419 1.00 0.00 H new ATOM 0 HA CYS A 32 0.008 -3.736 2.891 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.965 -3.572 0.212 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -2.373 -3.661 1.251 1.00 0.00 H new ATOM 464 N THR A 33 -2.354 -4.565 3.788 1.00 0.00 N ATOM 465 CA THR A 33 -3.345 -5.275 4.588 1.00 0.00 C ATOM 466 C THR A 33 -4.765 -4.960 4.118 1.00 0.00 C ATOM 467 O THR A 33 -5.739 -5.355 4.759 1.00 0.00 O ATOM 468 CB THR A 33 -3.194 -4.908 6.065 1.00 0.00 C ATOM 469 OG1 THR A 33 -4.323 -5.336 6.806 1.00 0.00 O ATOM 470 CG2 THR A 33 -3.027 -3.422 6.298 1.00 0.00 C ATOM 0 H THR A 33 -2.344 -3.555 3.929 1.00 0.00 H new ATOM 0 HA THR A 33 -3.172 -6.344 4.462 1.00 0.00 H new ATOM 0 HB THR A 33 -2.288 -5.415 6.398 1.00 0.00 H new ATOM 0 HG1 THR A 33 -4.930 -5.834 6.219 1.00 0.00 H new ATOM 0 HG21 THR A 33 -2.925 -3.230 7.366 1.00 0.00 H new ATOM 0 HG22 THR A 33 -2.135 -3.070 5.780 1.00 0.00 H new ATOM 0 HG23 THR A 33 -3.900 -2.893 5.916 1.00 0.00 H new ATOM 478 N GLY A 34 -4.879 -4.249 2.998 1.00 0.00 N ATOM 479 CA GLY A 34 -6.187 -3.899 2.472 1.00 0.00 C ATOM 480 C GLY A 34 -7.046 -3.167 3.485 1.00 0.00 C ATOM 481 O GLY A 34 -8.274 -3.240 3.434 1.00 0.00 O ATOM 0 H GLY A 34 -4.090 -3.910 2.447 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -6.064 -3.275 1.587 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -6.701 -4.806 2.153 1.00 0.00 H new ATOM 485 N ARG A 35 -6.400 -2.461 4.408 1.00 0.00 N ATOM 486 CA ARG A 35 -7.115 -1.714 5.437 1.00 0.00 C ATOM 487 C ARG A 35 -6.707 -0.245 5.430 1.00 0.00 C ATOM 488 O ARG A 35 -7.551 0.645 5.528 1.00 0.00 O ATOM 489 CB ARG A 35 -6.849 -2.323 6.815 1.00 0.00 C ATOM 490 CG ARG A 35 -7.764 -1.786 7.904 1.00 0.00 C ATOM 491 CD ARG A 35 -7.104 -0.659 8.681 1.00 0.00 C ATOM 492 NE ARG A 35 -7.442 -0.703 10.102 1.00 0.00 N ATOM 493 CZ ARG A 35 -6.874 0.073 11.023 1.00 0.00 C ATOM 494 NH1 ARG A 35 -5.942 0.953 10.677 1.00 0.00 N ATOM 495 NH2 ARG A 35 -7.239 -0.031 12.293 1.00 0.00 N ATOM 0 H ARG A 35 -5.384 -2.391 4.464 1.00 0.00 H new ATOM 0 HA ARG A 35 -8.181 -1.775 5.219 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -6.967 -3.405 6.754 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -5.813 -2.130 7.094 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -8.691 -1.427 7.457 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -8.031 -2.593 8.587 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -6.022 -0.723 8.563 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -7.414 0.299 8.264 1.00 0.00 H new ATOM 0 HE ARG A 35 -8.154 -1.367 10.406 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -5.657 1.037 9.701 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -5.511 1.545 11.387 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -7.955 -0.705 12.564 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -6.804 0.563 12.999 1.00 0.00 H new ATOM 509 N SER A 36 -5.408 -0.001 5.314 1.00 0.00 N ATOM 510 CA SER A 36 -4.884 1.359 5.294 1.00 0.00 C ATOM 511 C SER A 36 -3.922 1.556 4.127 1.00 0.00 C ATOM 512 O SER A 36 -3.235 0.622 3.712 1.00 0.00 O ATOM 513 CB SER A 36 -4.174 1.673 6.612 1.00 0.00 C ATOM 514 OG SER A 36 -5.021 1.421 7.721 1.00 0.00 O ATOM 0 H SER A 36 -4.697 -0.728 5.232 1.00 0.00 H new ATOM 0 HA SER A 36 -5.724 2.042 5.168 1.00 0.00 H new ATOM 0 HB2 SER A 36 -3.271 1.068 6.695 1.00 0.00 H new ATOM 0 HB3 SER A 36 -3.860 2.717 6.620 1.00 0.00 H new ATOM 0 HG SER A 36 -5.148 2.248 8.231 1.00 0.00 H new ATOM 520 N CYS A 37 -3.877 2.776 3.602 1.00 0.00 N ATOM 521 CA CYS A 37 -2.998 3.096 2.484 1.00 0.00 C ATOM 522 C CYS A 37 -1.538 3.130 2.930 1.00 0.00 C ATOM 523 O CYS A 37 -0.628 2.981 2.116 1.00 0.00 O ATOM 524 CB CYS A 37 -3.389 4.441 1.869 1.00 0.00 C ATOM 525 SG CYS A 37 -4.479 4.304 0.414 1.00 0.00 S ATOM 0 H CYS A 37 -4.440 3.560 3.933 1.00 0.00 H new ATOM 0 HA CYS A 37 -3.110 2.315 1.732 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.887 5.044 2.628 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -2.483 4.975 1.582 1.00 0.00 H new ATOM 530 N GLU A 38 -1.323 3.328 4.227 1.00 0.00 N ATOM 531 CA GLU A 38 0.027 3.380 4.777 1.00 0.00 C ATOM 532 C GLU A 38 0.590 1.976 4.970 1.00 0.00 C ATOM 533 O GLU A 38 0.161 1.242 5.861 1.00 0.00 O ATOM 534 CB GLU A 38 0.028 4.131 6.111 1.00 0.00 C ATOM 535 CG GLU A 38 -0.115 5.637 5.961 1.00 0.00 C ATOM 536 CD GLU A 38 1.223 6.350 5.937 1.00 0.00 C ATOM 537 OE1 GLU A 38 1.393 7.264 5.104 1.00 0.00 O ATOM 538 OE2 GLU A 38 2.099 5.995 6.753 1.00 0.00 O ATOM 0 H GLU A 38 -2.065 3.455 4.915 1.00 0.00 H new ATOM 0 HA GLU A 38 0.661 3.912 4.068 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -0.788 3.757 6.730 1.00 0.00 H new ATOM 0 HB3 GLU A 38 0.956 3.913 6.640 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -0.656 5.857 5.041 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -0.715 6.025 6.784 1.00 0.00 H new ATOM 545 N CYS A 39 1.552 1.609 4.130 1.00 0.00 N ATOM 546 CA CYS A 39 2.173 0.291 4.208 1.00 0.00 C ATOM 547 C CYS A 39 2.830 0.078 5.570 1.00 0.00 C ATOM 548 O CYS A 39 3.333 1.022 6.179 1.00 0.00 O ATOM 549 CB CYS A 39 3.211 0.128 3.097 1.00 0.00 C ATOM 550 SG CYS A 39 2.544 -0.574 1.553 1.00 0.00 S ATOM 0 H CYS A 39 1.919 2.205 3.388 1.00 0.00 H new ATOM 0 HA CYS A 39 1.393 -0.459 4.080 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.652 1.101 2.880 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.016 -0.513 3.457 1.00 0.00 H new ATOM 555 N PRO A 40 2.836 -1.172 6.067 1.00 0.00 N ATOM 556 CA PRO A 40 3.436 -1.503 7.363 1.00 0.00 C ATOM 557 C PRO A 40 4.880 -1.023 7.471 1.00 0.00 C ATOM 558 O PRO A 40 5.433 -0.470 6.521 1.00 0.00 O ATOM 559 CB PRO A 40 3.378 -3.032 7.406 1.00 0.00 C ATOM 560 CG PRO A 40 2.258 -3.395 6.493 1.00 0.00 C ATOM 561 CD PRO A 40 2.258 -2.357 5.406 1.00 0.00 C ATOM 0 HA PRO A 40 2.911 -1.021 8.188 1.00 0.00 H new ATOM 0 HB2 PRO A 40 4.318 -3.473 7.074 1.00 0.00 H new ATOM 0 HB3 PRO A 40 3.196 -3.393 8.418 1.00 0.00 H new ATOM 0 HG2 PRO A 40 2.400 -4.393 6.079 1.00 0.00 H new ATOM 0 HG3 PRO A 40 1.307 -3.403 7.026 1.00 0.00 H new ATOM 0 HD2 PRO A 40 2.855 -2.671 4.550 1.00 0.00 H new ATOM 0 HD3 PRO A 40 1.251 -2.161 5.037 1.00 0.00 H new ATOM 569 N SER A 41 5.484 -1.239 8.635 1.00 0.00 N ATOM 570 CA SER A 41 6.864 -0.829 8.867 1.00 0.00 C ATOM 571 C SER A 41 7.814 -2.013 8.724 1.00 0.00 C ATOM 572 O SER A 41 8.965 -1.852 8.315 1.00 0.00 O ATOM 573 CB SER A 41 7.007 -0.211 10.260 1.00 0.00 C ATOM 574 OG SER A 41 6.491 -1.076 11.257 1.00 0.00 O ATOM 0 H SER A 41 5.040 -1.695 9.432 1.00 0.00 H new ATOM 0 HA SER A 41 7.126 -0.083 8.117 1.00 0.00 H new ATOM 0 HB2 SER A 41 8.058 -0.003 10.463 1.00 0.00 H new ATOM 0 HB3 SER A 41 6.481 0.743 10.294 1.00 0.00 H new ATOM 0 HG SER A 41 6.596 -0.659 12.138 1.00 0.00 H new ATOM 580 N TYR A 42 7.326 -3.202 9.062 1.00 0.00 N ATOM 581 CA TYR A 42 8.132 -4.414 8.970 1.00 0.00 C ATOM 582 C TYR A 42 8.030 -5.032 7.578 1.00 0.00 C ATOM 583 O TYR A 42 7.094 -4.747 6.830 1.00 0.00 O ATOM 584 CB TYR A 42 7.686 -5.428 10.025 1.00 0.00 C ATOM 585 CG TYR A 42 6.263 -5.906 9.843 1.00 0.00 C ATOM 586 CD1 TYR A 42 5.199 -5.206 10.399 1.00 0.00 C ATOM 587 CD2 TYR A 42 5.984 -7.056 9.116 1.00 0.00 C ATOM 588 CE1 TYR A 42 3.897 -5.639 10.235 1.00 0.00 C ATOM 589 CE2 TYR A 42 4.684 -7.496 8.948 1.00 0.00 C ATOM 590 CZ TYR A 42 3.645 -6.784 9.509 1.00 0.00 C ATOM 591 OH TYR A 42 2.350 -7.219 9.344 1.00 0.00 O ATOM 0 H TYR A 42 6.376 -3.352 9.402 1.00 0.00 H new ATOM 0 HA TYR A 42 9.172 -4.144 9.152 1.00 0.00 H new ATOM 0 HB2 TYR A 42 8.355 -6.288 9.996 1.00 0.00 H new ATOM 0 HB3 TYR A 42 7.786 -4.979 11.013 1.00 0.00 H new ATOM 0 HD1 TYR A 42 5.393 -4.309 10.968 1.00 0.00 H new ATOM 0 HD2 TYR A 42 6.796 -7.616 8.675 1.00 0.00 H new ATOM 0 HE1 TYR A 42 3.081 -5.084 10.673 1.00 0.00 H new ATOM 0 HE2 TYR A 42 4.483 -8.393 8.380 1.00 0.00 H new ATOM 0 HH TYR A 42 2.346 -8.039 8.807 1.00 0.00 H new ATOM 601 N PRO A 43 8.996 -5.891 7.210 1.00 0.00 N ATOM 602 CA PRO A 43 9.010 -6.551 5.900 1.00 0.00 C ATOM 603 C PRO A 43 7.691 -7.250 5.590 1.00 0.00 C ATOM 604 O PRO A 43 6.740 -7.178 6.369 1.00 0.00 O ATOM 605 CB PRO A 43 10.141 -7.574 6.028 1.00 0.00 C ATOM 606 CG PRO A 43 11.040 -7.016 7.076 1.00 0.00 C ATOM 607 CD PRO A 43 10.148 -6.288 8.042 1.00 0.00 C ATOM 0 HA PRO A 43 9.153 -5.839 5.087 1.00 0.00 H new ATOM 0 HB2 PRO A 43 9.758 -8.553 6.315 1.00 0.00 H new ATOM 0 HB3 PRO A 43 10.667 -7.702 5.082 1.00 0.00 H new ATOM 0 HG2 PRO A 43 11.594 -7.809 7.578 1.00 0.00 H new ATOM 0 HG3 PRO A 43 11.776 -6.341 6.640 1.00 0.00 H new ATOM 0 HD2 PRO A 43 9.844 -6.929 8.870 1.00 0.00 H new ATOM 0 HD3 PRO A 43 10.648 -5.422 8.476 1.00 0.00 H new ATOM 615 N GLY A 44 7.641 -7.928 4.448 1.00 0.00 N ATOM 616 CA GLY A 44 6.433 -8.631 4.055 1.00 0.00 C ATOM 617 C GLY A 44 6.198 -9.883 4.877 1.00 0.00 C ATOM 618 O GLY A 44 5.881 -10.933 4.280 1.00 0.00 O ATOM 619 OXT GLY A 44 6.331 -9.813 6.117 1.00 0.00 O ATOM 0 H GLY A 44 8.415 -8.003 3.788 1.00 0.00 H new ATOM 0 HA2 GLY A 44 5.577 -7.964 4.161 1.00 0.00 H new ATOM 0 HA3 GLY A 44 6.499 -8.899 3.001 1.00 0.00 H new