USER MOD reduce.3.24.130724 H: found=0, std=0, add=299, rem=0, adj=14 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 Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.043 USER MOD Single : A 6 THR OG1 : rot 35:sc= 0.424 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 91:sc= 0.967 USER MOD Single : A 21 THR OG1 : rot -79:sc= 0.427 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 29:sc= -0.386 USER MOD Single : A 30 HIS : no HE2:sc= -3.08 K(o=-3.1,f=-2.2) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -11.159 4.906 5.188 1.00 0.00 N ATOM 2 CA ALA A 1 -12.111 5.814 5.879 1.00 0.00 C ATOM 3 C ALA A 1 -12.001 7.236 5.340 1.00 0.00 C ATOM 4 O ALA A 1 -11.284 8.068 5.896 1.00 0.00 O ATOM 5 CB ALA A 1 -11.860 5.798 7.379 1.00 0.00 C ATOM 0 H1 ALA A 1 -11.254 3.945 5.573 1.00 0.00 H new ATOM 0 H2 ALA A 1 -11.369 4.893 4.169 1.00 0.00 H new ATOM 0 H3 ALA A 1 -10.187 5.244 5.337 1.00 0.00 H new ATOM 0 HA ALA A 1 -13.122 5.456 5.686 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -12.564 6.467 7.873 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -11.994 4.785 7.760 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -10.842 6.130 7.581 1.00 0.00 H new ATOM 13 N MET A 2 -12.717 7.508 4.253 1.00 0.00 N ATOM 14 CA MET A 2 -12.699 8.830 3.638 1.00 0.00 C ATOM 15 C MET A 2 -11.291 9.203 3.188 1.00 0.00 C ATOM 16 O MET A 2 -10.348 8.431 3.363 1.00 0.00 O ATOM 17 CB MET A 2 -13.228 9.879 4.619 1.00 0.00 C ATOM 18 CG MET A 2 -14.745 9.918 4.708 1.00 0.00 C ATOM 19 SD MET A 2 -15.334 10.912 6.092 1.00 0.00 S ATOM 20 CE MET A 2 -15.163 9.747 7.442 1.00 0.00 C ATOM 0 H MET A 2 -13.316 6.831 3.781 1.00 0.00 H new ATOM 0 HA MET A 2 -13.345 8.803 2.761 1.00 0.00 H new ATOM 0 HB2 MET A 2 -12.819 9.677 5.609 1.00 0.00 H new ATOM 0 HB3 MET A 2 -12.865 10.862 4.318 1.00 0.00 H new ATOM 0 HG2 MET A 2 -15.149 10.320 3.779 1.00 0.00 H new ATOM 0 HG3 MET A 2 -15.126 8.901 4.808 1.00 0.00 H new ATOM 0 HE1 MET A 2 -15.489 10.216 8.371 1.00 0.00 H new ATOM 0 HE2 MET A 2 -15.777 8.868 7.244 1.00 0.00 H new ATOM 0 HE3 MET A 2 -14.119 9.447 7.534 1.00 0.00 H new ATOM 30 N ASP A 3 -11.155 10.391 2.608 1.00 0.00 N ATOM 31 CA ASP A 3 -9.861 10.866 2.133 1.00 0.00 C ATOM 32 C ASP A 3 -9.296 9.932 1.068 1.00 0.00 C ATOM 33 O ASP A 3 -9.698 8.773 0.967 1.00 0.00 O ATOM 34 CB ASP A 3 -8.877 10.982 3.299 1.00 0.00 C ATOM 35 CG ASP A 3 -8.959 12.327 3.994 1.00 0.00 C ATOM 36 OD1 ASP A 3 -7.942 12.758 4.575 1.00 0.00 O ATOM 37 OD2 ASP A 3 -10.041 12.950 3.955 1.00 0.00 O ATOM 0 H ASP A 3 -11.925 11.042 2.456 1.00 0.00 H new ATOM 0 HA ASP A 3 -10.005 11.851 1.688 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -9.078 10.190 4.021 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -7.863 10.827 2.931 1.00 0.00 H new ATOM 42 N CYS A 4 -8.361 10.445 0.274 1.00 0.00 N ATOM 43 CA CYS A 4 -7.741 9.657 -0.785 1.00 0.00 C ATOM 44 C CYS A 4 -6.360 9.166 -0.361 1.00 0.00 C ATOM 45 O CYS A 4 -5.910 8.106 -0.795 1.00 0.00 O ATOM 46 CB CYS A 4 -7.628 10.485 -2.066 1.00 0.00 C ATOM 47 SG CYS A 4 -9.162 10.549 -3.048 1.00 0.00 S ATOM 0 H CYS A 4 -8.016 11.402 0.344 1.00 0.00 H new ATOM 0 HA CYS A 4 -8.373 8.790 -0.975 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -7.334 11.501 -1.804 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -6.831 10.072 -2.684 1.00 0.00 H new ATOM 52 N THR A 5 -5.693 9.948 0.487 1.00 0.00 N ATOM 53 CA THR A 5 -4.358 9.603 0.977 1.00 0.00 C ATOM 54 C THR A 5 -3.469 9.080 -0.150 1.00 0.00 C ATOM 55 O THR A 5 -3.150 7.893 -0.204 1.00 0.00 O ATOM 56 CB THR A 5 -4.449 8.565 2.100 1.00 0.00 C ATOM 57 OG1 THR A 5 -3.159 8.120 2.476 1.00 0.00 O ATOM 58 CG2 THR A 5 -5.265 7.345 1.731 1.00 0.00 C ATOM 0 H THR A 5 -6.057 10.829 0.851 1.00 0.00 H new ATOM 0 HA THR A 5 -3.906 10.513 1.371 1.00 0.00 H new ATOM 0 HB THR A 5 -4.948 9.077 2.923 1.00 0.00 H new ATOM 0 HG1 THR A 5 -3.238 7.459 3.195 1.00 0.00 H new ATOM 0 HG21 THR A 5 -5.286 6.653 2.573 1.00 0.00 H new ATOM 0 HG22 THR A 5 -6.283 7.649 1.485 1.00 0.00 H new ATOM 0 HG23 THR A 5 -4.815 6.853 0.869 1.00 0.00 H new ATOM 66 N THR A 6 -3.074 9.977 -1.049 1.00 0.00 N ATOM 67 CA THR A 6 -2.224 9.610 -2.177 1.00 0.00 C ATOM 68 C THR A 6 -0.961 8.895 -1.704 1.00 0.00 C ATOM 69 O THR A 6 -0.107 9.491 -1.048 1.00 0.00 O ATOM 70 CB THR A 6 -1.846 10.853 -2.983 1.00 0.00 C ATOM 71 OG1 THR A 6 -1.233 11.822 -2.152 1.00 0.00 O ATOM 72 CG2 THR A 6 -3.030 11.511 -3.659 1.00 0.00 C ATOM 0 H THR A 6 -3.329 10.964 -1.018 1.00 0.00 H new ATOM 0 HA THR A 6 -2.788 8.928 -2.813 1.00 0.00 H new ATOM 0 HB THR A 6 -1.159 10.500 -3.752 1.00 0.00 H new ATOM 0 HG1 THR A 6 -0.689 11.373 -1.472 1.00 0.00 H new ATOM 0 HG21 THR A 6 -2.692 12.386 -4.214 1.00 0.00 H new ATOM 0 HG22 THR A 6 -3.496 10.804 -4.345 1.00 0.00 H new ATOM 0 HG23 THR A 6 -3.756 11.817 -2.905 1.00 0.00 H new ATOM 80 N GLY A 7 -0.852 7.614 -2.041 1.00 0.00 N ATOM 81 CA GLY A 7 0.307 6.838 -1.643 1.00 0.00 C ATOM 82 C GLY A 7 0.470 5.573 -2.465 1.00 0.00 C ATOM 83 O GLY A 7 -0.400 5.238 -3.269 1.00 0.00 O ATOM 0 H GLY A 7 -1.546 7.100 -2.583 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.203 7.451 -1.744 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.219 6.574 -0.589 1.00 0.00 H new ATOM 87 N PRO A 8 1.584 4.843 -2.283 1.00 0.00 N ATOM 88 CA PRO A 8 1.847 3.603 -3.023 1.00 0.00 C ATOM 89 C PRO A 8 0.715 2.589 -2.887 1.00 0.00 C ATOM 90 O PRO A 8 0.567 1.697 -3.721 1.00 0.00 O ATOM 91 CB PRO A 8 3.126 3.064 -2.376 1.00 0.00 C ATOM 92 CG PRO A 8 3.786 4.258 -1.780 1.00 0.00 C ATOM 93 CD PRO A 8 2.673 5.170 -1.346 1.00 0.00 C ATOM 0 HA PRO A 8 1.938 3.784 -4.094 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.899 2.317 -1.615 1.00 0.00 H new ATOM 0 HB3 PRO A 8 3.769 2.584 -3.113 1.00 0.00 H new ATOM 0 HG2 PRO A 8 4.413 3.976 -0.934 1.00 0.00 H new ATOM 0 HG3 PRO A 8 4.433 4.750 -2.506 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.383 4.987 -0.312 1.00 0.00 H new ATOM 0 HD3 PRO A 8 2.962 6.219 -1.415 1.00 0.00 H new ATOM 101 N CYS A 9 -0.080 2.728 -1.830 1.00 0.00 N ATOM 102 CA CYS A 9 -1.196 1.819 -1.589 1.00 0.00 C ATOM 103 C CYS A 9 -2.505 2.395 -2.125 1.00 0.00 C ATOM 104 O CYS A 9 -3.586 2.041 -1.655 1.00 0.00 O ATOM 105 CB CYS A 9 -1.326 1.527 -0.092 1.00 0.00 C ATOM 106 SG CYS A 9 -0.819 -0.157 0.383 1.00 0.00 S ATOM 0 H CYS A 9 0.028 3.460 -1.128 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.992 0.889 -2.120 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.723 2.246 0.461 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.362 1.682 0.209 1.00 0.00 H new ATOM 111 N CYS A 10 -2.402 3.283 -3.109 1.00 0.00 N ATOM 112 CA CYS A 10 -3.580 3.902 -3.705 1.00 0.00 C ATOM 113 C CYS A 10 -3.450 3.964 -5.224 1.00 0.00 C ATOM 114 O CYS A 10 -2.352 4.136 -5.755 1.00 0.00 O ATOM 115 CB CYS A 10 -3.784 5.309 -3.139 1.00 0.00 C ATOM 116 SG CYS A 10 -4.034 5.353 -1.335 1.00 0.00 S ATOM 0 H CYS A 10 -1.516 3.590 -3.510 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.448 3.290 -3.457 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.917 5.920 -3.390 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.646 5.764 -3.626 1.00 0.00 H new ATOM 121 N ARG A 11 -4.574 3.821 -5.918 1.00 0.00 N ATOM 122 CA ARG A 11 -4.580 3.859 -7.375 1.00 0.00 C ATOM 123 C ARG A 11 -4.611 5.298 -7.886 1.00 0.00 C ATOM 124 O ARG A 11 -3.567 5.882 -8.179 1.00 0.00 O ATOM 125 CB ARG A 11 -5.775 3.073 -7.923 1.00 0.00 C ATOM 126 CG ARG A 11 -5.512 1.583 -8.060 1.00 0.00 C ATOM 127 CD ARG A 11 -6.353 0.968 -9.167 1.00 0.00 C ATOM 128 NE ARG A 11 -6.815 -0.375 -8.822 1.00 0.00 N ATOM 129 CZ ARG A 11 -7.822 -0.993 -9.434 1.00 0.00 C ATOM 130 NH1 ARG A 11 -8.476 -0.393 -10.422 1.00 0.00 N ATOM 131 NH2 ARG A 11 -8.178 -2.214 -9.058 1.00 0.00 N ATOM 0 H ARG A 11 -5.491 3.678 -5.495 1.00 0.00 H new ATOM 0 HA ARG A 11 -3.660 3.394 -7.730 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -6.631 3.223 -7.265 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -6.048 3.476 -8.898 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -4.455 1.417 -8.269 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -5.732 1.085 -7.115 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -7.213 1.607 -9.366 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -5.768 0.925 -10.086 1.00 0.00 H new ATOM 0 HE ARG A 11 -6.337 -0.868 -8.067 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -8.207 0.546 -10.715 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -9.247 -0.871 -10.888 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -7.680 -2.680 -8.299 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -8.950 -2.687 -9.527 1.00 0.00 H new ATOM 145 N GLN A 12 -5.808 5.865 -7.992 1.00 0.00 N ATOM 146 CA GLN A 12 -5.965 7.234 -8.468 1.00 0.00 C ATOM 147 C GLN A 12 -6.507 8.137 -7.364 1.00 0.00 C ATOM 148 O GLN A 12 -6.289 9.349 -7.379 1.00 0.00 O ATOM 149 CB GLN A 12 -6.900 7.271 -9.678 1.00 0.00 C ATOM 150 CG GLN A 12 -6.478 6.339 -10.802 1.00 0.00 C ATOM 151 CD GLN A 12 -6.658 6.960 -12.173 1.00 0.00 C ATOM 152 OE1 GLN A 12 -7.773 7.295 -12.574 1.00 0.00 O ATOM 153 NE2 GLN A 12 -5.559 7.117 -12.901 1.00 0.00 N ATOM 0 H GLN A 12 -6.683 5.398 -7.755 1.00 0.00 H new ATOM 0 HA GLN A 12 -4.983 7.603 -8.764 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -7.907 7.006 -9.356 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -6.945 8.291 -10.061 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -5.432 6.063 -10.667 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -7.060 5.419 -10.744 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -4.655 6.825 -12.529 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -5.619 7.529 -13.832 1.00 0.00 H new ATOM 162 N CYS A 13 -7.216 7.541 -6.409 1.00 0.00 N ATOM 163 CA CYS A 13 -7.790 8.295 -5.298 1.00 0.00 C ATOM 164 C CYS A 13 -8.590 7.382 -4.374 1.00 0.00 C ATOM 165 O CYS A 13 -9.643 7.768 -3.865 1.00 0.00 O ATOM 166 CB CYS A 13 -8.689 9.419 -5.824 1.00 0.00 C ATOM 167 SG CYS A 13 -8.518 10.992 -4.921 1.00 0.00 S ATOM 0 H CYS A 13 -7.407 6.539 -6.382 1.00 0.00 H new ATOM 0 HA CYS A 13 -6.969 8.731 -4.728 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -8.461 9.590 -6.876 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -9.728 9.093 -5.772 1.00 0.00 H new ATOM 172 N LYS A 14 -8.087 6.171 -4.159 1.00 0.00 N ATOM 173 CA LYS A 14 -8.759 5.208 -3.296 1.00 0.00 C ATOM 174 C LYS A 14 -7.775 4.172 -2.766 1.00 0.00 C ATOM 175 O LYS A 14 -6.862 3.748 -3.476 1.00 0.00 O ATOM 176 CB LYS A 14 -9.890 4.513 -4.055 1.00 0.00 C ATOM 177 CG LYS A 14 -11.180 5.316 -4.096 1.00 0.00 C ATOM 178 CD LYS A 14 -12.391 4.416 -4.282 1.00 0.00 C ATOM 179 CE LYS A 14 -12.998 4.016 -2.947 1.00 0.00 C ATOM 180 NZ LYS A 14 -14.477 3.866 -3.031 1.00 0.00 N ATOM 0 H LYS A 14 -7.217 5.834 -4.570 1.00 0.00 H new ATOM 0 HA LYS A 14 -9.179 5.750 -2.449 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -9.563 4.315 -5.076 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -10.088 3.547 -3.590 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -11.286 5.884 -3.172 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -11.134 6.039 -4.911 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -13.140 4.931 -4.883 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -12.100 3.522 -4.833 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -12.556 3.077 -2.615 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -12.752 4.767 -2.197 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -14.852 3.593 -2.100 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -14.901 4.769 -3.323 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -14.712 3.131 -3.728 1.00 0.00 H new ATOM 194 N LEU A 15 -7.966 3.767 -1.515 1.00 0.00 N ATOM 195 CA LEU A 15 -7.094 2.779 -0.890 1.00 0.00 C ATOM 196 C LEU A 15 -7.095 1.477 -1.683 1.00 0.00 C ATOM 197 O LEU A 15 -8.119 0.801 -1.785 1.00 0.00 O ATOM 198 CB LEU A 15 -7.538 2.514 0.550 1.00 0.00 C ATOM 199 CG LEU A 15 -6.425 2.059 1.496 1.00 0.00 C ATOM 200 CD1 LEU A 15 -5.782 0.779 0.985 1.00 0.00 C ATOM 201 CD2 LEU A 15 -5.383 3.157 1.659 1.00 0.00 C ATOM 0 H LEU A 15 -8.717 4.107 -0.914 1.00 0.00 H new ATOM 0 HA LEU A 15 -6.080 3.178 -0.881 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -7.985 3.424 0.950 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -8.319 1.754 0.540 1.00 0.00 H new ATOM 0 HG LEU A 15 -6.863 1.855 2.473 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -4.993 0.470 1.670 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -6.535 -0.006 0.921 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -5.357 0.955 -0.003 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -4.599 2.817 2.335 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -4.948 3.393 0.688 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -5.855 4.049 2.071 1.00 0.00 H new ATOM 213 N LYS A 16 -5.941 1.131 -2.244 1.00 0.00 N ATOM 214 CA LYS A 16 -5.808 -0.091 -3.030 1.00 0.00 C ATOM 215 C LYS A 16 -6.241 -1.312 -2.221 1.00 0.00 C ATOM 216 O LYS A 16 -6.284 -1.268 -0.991 1.00 0.00 O ATOM 217 CB LYS A 16 -4.362 -0.264 -3.501 1.00 0.00 C ATOM 218 CG LYS A 16 -4.035 0.520 -4.761 1.00 0.00 C ATOM 219 CD LYS A 16 -2.843 -0.075 -5.493 1.00 0.00 C ATOM 220 CE LYS A 16 -2.181 0.947 -6.403 1.00 0.00 C ATOM 221 NZ LYS A 16 -0.787 0.559 -6.752 1.00 0.00 N ATOM 0 H LYS A 16 -5.084 1.679 -2.169 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.460 -0.005 -3.900 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -3.689 0.049 -2.703 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -4.172 -1.322 -3.682 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -4.902 0.528 -5.421 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -3.823 1.557 -4.501 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.117 -0.443 -4.769 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.168 -0.932 -6.083 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -2.767 1.054 -7.316 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -2.175 1.920 -5.912 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -0.371 1.282 -7.374 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -0.220 0.481 -5.883 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -0.794 -0.358 -7.243 1.00 0.00 H new ATOM 235 N PRO A 17 -6.569 -2.422 -2.904 1.00 0.00 N ATOM 236 CA PRO A 17 -7.000 -3.658 -2.241 1.00 0.00 C ATOM 237 C PRO A 17 -5.871 -4.320 -1.460 1.00 0.00 C ATOM 238 O PRO A 17 -4.708 -4.263 -1.860 1.00 0.00 O ATOM 239 CB PRO A 17 -7.443 -4.551 -3.402 1.00 0.00 C ATOM 240 CG PRO A 17 -6.691 -4.042 -4.582 1.00 0.00 C ATOM 241 CD PRO A 17 -6.545 -2.560 -4.372 1.00 0.00 C ATOM 0 HA PRO A 17 -7.784 -3.473 -1.506 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -7.211 -5.598 -3.207 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -8.519 -4.488 -3.561 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -5.716 -4.523 -4.661 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -7.227 -4.254 -5.507 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.614 -2.183 -4.796 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -7.357 -2.005 -4.842 1.00 0.00 H new ATOM 249 N ALA A 18 -6.223 -4.950 -0.344 1.00 0.00 N ATOM 250 CA ALA A 18 -5.242 -5.627 0.497 1.00 0.00 C ATOM 251 C ALA A 18 -4.452 -6.659 -0.302 1.00 0.00 C ATOM 252 O ALA A 18 -4.981 -7.283 -1.222 1.00 0.00 O ATOM 253 CB ALA A 18 -5.929 -6.288 1.682 1.00 0.00 C ATOM 0 H ALA A 18 -7.182 -5.006 -0.000 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.541 -4.879 0.868 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -5.185 -6.789 2.301 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -6.442 -5.530 2.274 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -6.653 -7.019 1.322 1.00 0.00 H new ATOM 259 N GLY A 19 -3.184 -6.831 0.054 1.00 0.00 N ATOM 260 CA GLY A 19 -2.343 -7.787 -0.642 1.00 0.00 C ATOM 261 C GLY A 19 -1.471 -7.134 -1.698 1.00 0.00 C ATOM 262 O GLY A 19 -0.437 -7.679 -2.081 1.00 0.00 O ATOM 0 H GLY A 19 -2.724 -6.326 0.811 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -1.709 -8.302 0.080 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.971 -8.544 -1.112 1.00 0.00 H new ATOM 266 N THR A 20 -1.890 -5.963 -2.169 1.00 0.00 N ATOM 267 CA THR A 20 -1.141 -5.236 -3.186 1.00 0.00 C ATOM 268 C THR A 20 0.188 -4.735 -2.629 1.00 0.00 C ATOM 269 O THR A 20 0.226 -3.792 -1.839 1.00 0.00 O ATOM 270 CB THR A 20 -1.964 -4.057 -3.709 1.00 0.00 C ATOM 271 OG1 THR A 20 -3.209 -4.502 -4.217 1.00 0.00 O ATOM 272 CG2 THR A 20 -1.270 -3.283 -4.809 1.00 0.00 C ATOM 0 H THR A 20 -2.744 -5.498 -1.862 1.00 0.00 H new ATOM 0 HA THR A 20 -0.935 -5.921 -4.009 1.00 0.00 H new ATOM 0 HB THR A 20 -2.099 -3.397 -2.852 1.00 0.00 H new ATOM 0 HG1 THR A 20 -3.879 -4.485 -3.502 1.00 0.00 H new ATOM 0 HG21 THR A 20 -1.908 -2.461 -5.134 1.00 0.00 H new ATOM 0 HG22 THR A 20 -0.327 -2.884 -4.434 1.00 0.00 H new ATOM 0 HG23 THR A 20 -1.074 -3.945 -5.652 1.00 0.00 H new ATOM 280 N THR A 21 1.277 -5.373 -3.045 1.00 0.00 N ATOM 281 CA THR A 21 2.608 -4.992 -2.587 1.00 0.00 C ATOM 282 C THR A 21 2.996 -3.620 -3.130 1.00 0.00 C ATOM 283 O THR A 21 2.743 -3.307 -4.293 1.00 0.00 O ATOM 284 CB THR A 21 3.641 -6.039 -3.016 1.00 0.00 C ATOM 285 OG1 THR A 21 3.046 -7.028 -3.837 1.00 0.00 O ATOM 286 CG2 THR A 21 4.294 -6.746 -1.848 1.00 0.00 C ATOM 0 H THR A 21 1.264 -6.156 -3.698 1.00 0.00 H new ATOM 0 HA THR A 21 2.590 -4.940 -1.498 1.00 0.00 H new ATOM 0 HB THR A 21 4.405 -5.484 -3.560 1.00 0.00 H new ATOM 0 HG1 THR A 21 2.556 -7.666 -3.278 1.00 0.00 H new ATOM 0 HG21 THR A 21 5.015 -7.474 -2.220 1.00 0.00 H new ATOM 0 HG22 THR A 21 4.806 -6.016 -1.221 1.00 0.00 H new ATOM 0 HG23 THR A 21 3.532 -7.258 -1.260 1.00 0.00 H new ATOM 294 N CYS A 22 3.613 -2.806 -2.279 1.00 0.00 N ATOM 295 CA CYS A 22 4.036 -1.467 -2.673 1.00 0.00 C ATOM 296 C CYS A 22 5.553 -1.328 -2.586 1.00 0.00 C ATOM 297 O CYS A 22 6.181 -0.717 -3.450 1.00 0.00 O ATOM 298 CB CYS A 22 3.365 -0.416 -1.787 1.00 0.00 C ATOM 299 SG CYS A 22 3.817 -0.529 -0.026 1.00 0.00 S ATOM 0 H CYS A 22 3.831 -3.050 -1.313 1.00 0.00 H new ATOM 0 HA CYS A 22 3.733 -1.307 -3.708 1.00 0.00 H new ATOM 0 HB2 CYS A 22 3.628 0.576 -2.156 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.283 -0.515 -1.880 1.00 0.00 H new ATOM 304 N TRP A 23 6.135 -1.901 -1.537 1.00 0.00 N ATOM 305 CA TRP A 23 7.578 -1.841 -1.337 1.00 0.00 C ATOM 306 C TRP A 23 8.261 -3.069 -1.929 1.00 0.00 C ATOM 307 O TRP A 23 8.516 -4.049 -1.229 1.00 0.00 O ATOM 308 CB TRP A 23 7.903 -1.732 0.154 1.00 0.00 C ATOM 309 CG TRP A 23 9.087 -0.860 0.442 1.00 0.00 C ATOM 310 CD1 TRP A 23 9.118 0.505 0.446 1.00 0.00 C ATOM 311 CD2 TRP A 23 10.413 -1.293 0.767 1.00 0.00 C ATOM 312 NE1 TRP A 23 10.381 0.947 0.754 1.00 0.00 N ATOM 313 CE2 TRP A 23 11.194 -0.137 0.955 1.00 0.00 C ATOM 314 CE3 TRP A 23 11.015 -2.546 0.918 1.00 0.00 C ATOM 315 CZ2 TRP A 23 12.546 -0.198 1.287 1.00 0.00 C ATOM 316 CZ3 TRP A 23 12.356 -2.604 1.247 1.00 0.00 C ATOM 317 CH2 TRP A 23 13.109 -1.437 1.428 1.00 0.00 C ATOM 0 H TRP A 23 5.630 -2.412 -0.813 1.00 0.00 H new ATOM 0 HA TRP A 23 7.954 -0.956 -1.850 1.00 0.00 H new ATOM 0 HB2 TRP A 23 7.034 -1.337 0.680 1.00 0.00 H new ATOM 0 HB3 TRP A 23 8.090 -2.730 0.551 1.00 0.00 H new ATOM 0 HD1 TRP A 23 8.273 1.144 0.237 1.00 0.00 H new ATOM 0 HE1 TRP A 23 10.667 1.924 0.822 1.00 0.00 H new ATOM 0 HE3 TRP A 23 10.443 -3.451 0.780 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 13.128 0.700 1.428 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 12.832 -3.566 1.367 1.00 0.00 H new ATOM 0 HH2 TRP A 23 14.155 -1.517 1.684 1.00 0.00 H new ATOM 328 N ARG A 24 8.554 -3.010 -3.225 1.00 0.00 N ATOM 329 CA ARG A 24 9.207 -4.118 -3.912 1.00 0.00 C ATOM 330 C ARG A 24 10.572 -3.697 -4.447 1.00 0.00 C ATOM 331 O ARG A 24 10.668 -2.848 -5.333 1.00 0.00 O ATOM 332 CB ARG A 24 8.330 -4.620 -5.061 1.00 0.00 C ATOM 333 CG ARG A 24 7.140 -5.446 -4.601 1.00 0.00 C ATOM 334 CD ARG A 24 6.237 -5.819 -5.765 1.00 0.00 C ATOM 335 NE ARG A 24 5.625 -7.133 -5.585 1.00 0.00 N ATOM 336 CZ ARG A 24 6.307 -8.276 -5.594 1.00 0.00 C ATOM 337 NH1 ARG A 24 7.622 -8.271 -5.775 1.00 0.00 N ATOM 338 NH2 ARG A 24 5.672 -9.428 -5.422 1.00 0.00 N ATOM 0 H ARG A 24 8.349 -2.207 -3.820 1.00 0.00 H new ATOM 0 HA ARG A 24 9.351 -4.925 -3.193 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.969 -3.765 -5.632 1.00 0.00 H new ATOM 0 HB3 ARG A 24 8.939 -5.220 -5.737 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.493 -6.352 -4.109 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.569 -4.883 -3.862 1.00 0.00 H new ATOM 0 HD2 ARG A 24 5.455 -5.067 -5.873 1.00 0.00 H new ATOM 0 HD3 ARG A 24 6.815 -5.812 -6.689 1.00 0.00 H new ATOM 0 HE ARG A 24 4.616 -7.177 -5.444 1.00 0.00 H new ATOM 0 HH11 ARG A 24 8.115 -7.388 -5.908 1.00 0.00 H new ATOM 0 HH12 ARG A 24 8.139 -9.150 -5.781 1.00 0.00 H new ATOM 0 HH21 ARG A 24 4.662 -9.438 -5.283 1.00 0.00 H new ATOM 0 HH22 ARG A 24 6.194 -10.304 -5.429 1.00 0.00 H new ATOM 352 N THR A 25 11.626 -4.296 -3.902 1.00 0.00 N ATOM 353 CA THR A 25 12.986 -3.983 -4.324 1.00 0.00 C ATOM 354 C THR A 25 13.814 -5.255 -4.479 1.00 0.00 C ATOM 355 O THR A 25 15.024 -5.252 -4.252 1.00 0.00 O ATOM 356 CB THR A 25 13.653 -3.048 -3.314 1.00 0.00 C ATOM 357 OG1 THR A 25 13.997 -3.748 -2.132 1.00 0.00 O ATOM 358 CG2 THR A 25 12.781 -1.877 -2.916 1.00 0.00 C ATOM 0 H THR A 25 11.564 -5.001 -3.167 1.00 0.00 H new ATOM 0 HA THR A 25 12.933 -3.484 -5.292 1.00 0.00 H new ATOM 0 HB THR A 25 14.540 -2.665 -3.818 1.00 0.00 H new ATOM 0 HG1 THR A 25 14.424 -3.133 -1.500 1.00 0.00 H new ATOM 0 HG21 THR A 25 13.314 -1.254 -2.198 1.00 0.00 H new ATOM 0 HG22 THR A 25 12.539 -1.286 -3.800 1.00 0.00 H new ATOM 0 HG23 THR A 25 11.861 -2.246 -2.463 1.00 0.00 H new ATOM 366 N SER A 26 13.153 -6.341 -4.868 1.00 0.00 N ATOM 367 CA SER A 26 13.828 -7.620 -5.054 1.00 0.00 C ATOM 368 C SER A 26 14.463 -8.095 -3.752 1.00 0.00 C ATOM 369 O SER A 26 15.495 -8.767 -3.761 1.00 0.00 O ATOM 370 CB SER A 26 14.896 -7.504 -6.143 1.00 0.00 C ATOM 371 OG SER A 26 14.375 -6.883 -7.306 1.00 0.00 O ATOM 0 H SER A 26 12.151 -6.360 -5.060 1.00 0.00 H new ATOM 0 HA SER A 26 13.083 -8.353 -5.362 1.00 0.00 H new ATOM 0 HB2 SER A 26 15.742 -6.928 -5.767 1.00 0.00 H new ATOM 0 HB3 SER A 26 15.273 -8.496 -6.394 1.00 0.00 H new ATOM 0 HG SER A 26 15.078 -6.820 -7.986 1.00 0.00 H new ATOM 377 N VAL A 27 13.839 -7.742 -2.632 1.00 0.00 N ATOM 378 CA VAL A 27 14.344 -8.133 -1.321 1.00 0.00 C ATOM 379 C VAL A 27 13.204 -8.505 -0.381 1.00 0.00 C ATOM 380 O VAL A 27 13.257 -9.525 0.305 1.00 0.00 O ATOM 381 CB VAL A 27 15.177 -7.007 -0.680 1.00 0.00 C ATOM 382 CG1 VAL A 27 15.859 -7.501 0.586 1.00 0.00 C ATOM 383 CG2 VAL A 27 16.199 -6.469 -1.670 1.00 0.00 C ATOM 0 H VAL A 27 12.984 -7.187 -2.606 1.00 0.00 H new ATOM 0 HA VAL A 27 14.982 -9.003 -1.476 1.00 0.00 H new ATOM 0 HB VAL A 27 14.505 -6.193 -0.408 1.00 0.00 H new ATOM 0 HG11 VAL A 27 16.443 -6.692 1.024 1.00 0.00 H new ATOM 0 HG12 VAL A 27 15.105 -7.833 1.300 1.00 0.00 H new ATOM 0 HG13 VAL A 27 16.519 -8.334 0.343 1.00 0.00 H new ATOM 0 HG21 VAL A 27 16.778 -5.674 -1.199 1.00 0.00 H new ATOM 0 HG22 VAL A 27 16.868 -7.273 -1.976 1.00 0.00 H new ATOM 0 HG23 VAL A 27 15.684 -6.073 -2.545 1.00 0.00 H new ATOM 393 N SER A 28 12.175 -7.668 -0.356 1.00 0.00 N ATOM 394 CA SER A 28 11.017 -7.903 0.499 1.00 0.00 C ATOM 395 C SER A 28 9.725 -7.527 -0.219 1.00 0.00 C ATOM 396 O SER A 28 9.741 -7.154 -1.392 1.00 0.00 O ATOM 397 CB SER A 28 11.145 -7.103 1.797 1.00 0.00 C ATOM 398 OG SER A 28 11.778 -7.868 2.808 1.00 0.00 O ATOM 0 H SER A 28 12.118 -6.819 -0.918 1.00 0.00 H new ATOM 0 HA SER A 28 10.982 -8.966 0.737 1.00 0.00 H new ATOM 0 HB2 SER A 28 11.718 -6.194 1.612 1.00 0.00 H new ATOM 0 HB3 SER A 28 10.156 -6.794 2.136 1.00 0.00 H new ATOM 0 HG SER A 28 11.849 -7.334 3.626 1.00 0.00 H new ATOM 404 N SER A 29 8.608 -7.627 0.494 1.00 0.00 N ATOM 405 CA SER A 29 7.307 -7.297 -0.076 1.00 0.00 C ATOM 406 C SER A 29 6.374 -6.730 0.990 1.00 0.00 C ATOM 407 O SER A 29 6.090 -7.386 1.993 1.00 0.00 O ATOM 408 CB SER A 29 6.677 -8.536 -0.714 1.00 0.00 C ATOM 409 OG SER A 29 7.005 -8.624 -2.090 1.00 0.00 O ATOM 0 H SER A 29 8.578 -7.934 1.466 1.00 0.00 H new ATOM 0 HA SER A 29 7.457 -6.538 -0.844 1.00 0.00 H new ATOM 0 HB2 SER A 29 7.023 -9.431 -0.197 1.00 0.00 H new ATOM 0 HB3 SER A 29 5.594 -8.498 -0.597 1.00 0.00 H new ATOM 0 HG SER A 29 7.877 -8.204 -2.246 1.00 0.00 H new ATOM 415 N HIS A 30 5.902 -5.508 0.767 1.00 0.00 N ATOM 416 CA HIS A 30 5.001 -4.853 1.708 1.00 0.00 C ATOM 417 C HIS A 30 3.572 -4.839 1.175 1.00 0.00 C ATOM 418 O HIS A 30 3.125 -3.848 0.598 1.00 0.00 O ATOM 419 CB HIS A 30 5.470 -3.423 1.984 1.00 0.00 C ATOM 420 CG HIS A 30 6.809 -3.350 2.649 1.00 0.00 C ATOM 421 ND1 HIS A 30 7.163 -2.340 3.520 1.00 0.00 N ATOM 422 CD2 HIS A 30 7.884 -4.169 2.569 1.00 0.00 C ATOM 423 CE1 HIS A 30 8.397 -2.541 3.945 1.00 0.00 C ATOM 424 NE2 HIS A 30 8.857 -3.644 3.384 1.00 0.00 N ATOM 0 H HIS A 30 6.128 -4.951 -0.057 1.00 0.00 H new ATOM 0 HA HIS A 30 5.015 -5.419 2.640 1.00 0.00 H new ATOM 0 HB2 HIS A 30 5.511 -2.875 1.043 1.00 0.00 H new ATOM 0 HB3 HIS A 30 4.733 -2.923 2.613 1.00 0.00 H new ATOM 0 HD1 HIS A 30 6.565 -1.560 3.793 1.00 0.00 H new ATOM 0 HD2 HIS A 30 7.962 -5.068 1.975 1.00 0.00 H new ATOM 0 HE1 HIS A 30 8.938 -1.910 4.635 1.00 0.00 H new ATOM 433 N TYR A 31 2.862 -5.944 1.372 1.00 0.00 N ATOM 434 CA TYR A 31 1.483 -6.059 0.911 1.00 0.00 C ATOM 435 C TYR A 31 0.602 -4.995 1.558 1.00 0.00 C ATOM 436 O TYR A 31 0.863 -4.557 2.679 1.00 0.00 O ATOM 437 CB TYR A 31 0.933 -7.452 1.224 1.00 0.00 C ATOM 438 CG TYR A 31 1.627 -8.562 0.469 1.00 0.00 C ATOM 439 CD1 TYR A 31 1.966 -9.752 1.101 1.00 0.00 C ATOM 440 CD2 TYR A 31 1.944 -8.421 -0.877 1.00 0.00 C ATOM 441 CE1 TYR A 31 2.600 -10.770 0.414 1.00 0.00 C ATOM 442 CE2 TYR A 31 2.579 -9.434 -1.570 1.00 0.00 C ATOM 443 CZ TYR A 31 2.904 -10.606 -0.921 1.00 0.00 C ATOM 444 OH TYR A 31 3.536 -11.617 -1.609 1.00 0.00 O ATOM 0 H TYR A 31 3.218 -6.773 1.848 1.00 0.00 H new ATOM 0 HA TYR A 31 1.473 -5.906 -0.168 1.00 0.00 H new ATOM 0 HB2 TYR A 31 1.027 -7.638 2.294 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -0.131 -7.474 0.989 1.00 0.00 H new ATOM 0 HD1 TYR A 31 1.730 -9.884 2.147 1.00 0.00 H new ATOM 0 HD2 TYR A 31 1.690 -7.505 -1.390 1.00 0.00 H new ATOM 0 HE1 TYR A 31 2.856 -11.689 0.920 1.00 0.00 H new ATOM 0 HE2 TYR A 31 2.820 -9.308 -2.615 1.00 0.00 H new ATOM 0 HH TYR A 31 3.677 -11.342 -2.539 1.00 0.00 H new ATOM 454 N CYS A 32 -0.441 -4.583 0.845 1.00 0.00 N ATOM 455 CA CYS A 32 -1.360 -3.571 1.351 1.00 0.00 C ATOM 456 C CYS A 32 -2.363 -4.185 2.322 1.00 0.00 C ATOM 457 O CYS A 32 -2.776 -5.333 2.160 1.00 0.00 O ATOM 458 CB CYS A 32 -2.100 -2.899 0.194 1.00 0.00 C ATOM 459 SG CYS A 32 -2.572 -1.170 0.518 1.00 0.00 S ATOM 0 H CYS A 32 -0.671 -4.934 -0.085 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.776 -2.821 1.884 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.469 -2.932 -0.695 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -2.998 -3.474 -0.031 1.00 0.00 H new ATOM 464 N THR A 33 -2.752 -3.412 3.330 1.00 0.00 N ATOM 465 CA THR A 33 -3.709 -3.881 4.326 1.00 0.00 C ATOM 466 C THR A 33 -5.120 -3.389 4.009 1.00 0.00 C ATOM 467 O THR A 33 -6.015 -3.467 4.850 1.00 0.00 O ATOM 468 CB THR A 33 -3.295 -3.411 5.721 1.00 0.00 C ATOM 469 OG1 THR A 33 -3.604 -2.040 5.901 1.00 0.00 O ATOM 470 CG2 THR A 33 -1.818 -3.589 6.000 1.00 0.00 C ATOM 0 H THR A 33 -2.420 -2.459 3.479 1.00 0.00 H new ATOM 0 HA THR A 33 -3.713 -4.971 4.301 1.00 0.00 H new ATOM 0 HB THR A 33 -3.857 -4.037 6.414 1.00 0.00 H new ATOM 0 HG1 THR A 33 -3.333 -1.759 6.800 1.00 0.00 H new ATOM 0 HG21 THR A 33 -1.593 -3.236 7.006 1.00 0.00 H new ATOM 0 HG22 THR A 33 -1.557 -4.644 5.919 1.00 0.00 H new ATOM 0 HG23 THR A 33 -1.239 -3.015 5.276 1.00 0.00 H new ATOM 478 N GLY A 34 -5.314 -2.882 2.793 1.00 0.00 N ATOM 479 CA GLY A 34 -6.621 -2.387 2.393 1.00 0.00 C ATOM 480 C GLY A 34 -7.232 -1.448 3.417 1.00 0.00 C ATOM 481 O GLY A 34 -8.454 -1.337 3.514 1.00 0.00 O ATOM 0 H GLY A 34 -4.590 -2.805 2.079 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -6.532 -1.868 1.439 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -7.292 -3.232 2.235 1.00 0.00 H new ATOM 485 N ARG A 35 -6.381 -0.775 4.184 1.00 0.00 N ATOM 486 CA ARG A 35 -6.845 0.156 5.207 1.00 0.00 C ATOM 487 C ARG A 35 -6.301 1.557 4.961 1.00 0.00 C ATOM 488 O ARG A 35 -7.046 2.474 4.614 1.00 0.00 O ATOM 489 CB ARG A 35 -6.427 -0.332 6.597 1.00 0.00 C ATOM 490 CG ARG A 35 -7.505 -0.153 7.653 1.00 0.00 C ATOM 491 CD ARG A 35 -7.424 -1.233 8.720 1.00 0.00 C ATOM 492 NE ARG A 35 -8.728 -1.515 9.315 1.00 0.00 N ATOM 493 CZ ARG A 35 -9.003 -2.616 10.011 1.00 0.00 C ATOM 494 NH1 ARG A 35 -8.069 -3.540 10.201 1.00 0.00 N ATOM 495 NH2 ARG A 35 -10.215 -2.794 10.518 1.00 0.00 N ATOM 0 H ARG A 35 -5.366 -0.857 4.117 1.00 0.00 H new ATOM 0 HA ARG A 35 -7.933 0.198 5.155 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -6.160 -1.387 6.538 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -5.532 0.207 6.908 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -7.401 0.828 8.118 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -8.487 -0.180 7.180 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -7.021 -2.146 8.282 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -6.730 -0.920 9.500 1.00 0.00 H new ATOM 0 HE ARG A 35 -9.471 -0.828 9.190 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -7.135 -3.408 9.813 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -8.285 -4.382 10.735 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -10.937 -2.087 10.375 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -10.426 -3.638 11.051 1.00 0.00 H new ATOM 509 N SER A 36 -4.997 1.714 5.145 1.00 0.00 N ATOM 510 CA SER A 36 -4.345 3.003 4.947 1.00 0.00 C ATOM 511 C SER A 36 -3.319 2.928 3.821 1.00 0.00 C ATOM 512 O SER A 36 -2.727 1.877 3.576 1.00 0.00 O ATOM 513 CB SER A 36 -3.666 3.458 6.240 1.00 0.00 C ATOM 514 OG SER A 36 -4.590 4.096 7.105 1.00 0.00 O ATOM 0 H SER A 36 -4.368 0.964 5.432 1.00 0.00 H new ATOM 0 HA SER A 36 -5.109 3.729 4.670 1.00 0.00 H new ATOM 0 HB2 SER A 36 -3.225 2.598 6.745 1.00 0.00 H new ATOM 0 HB3 SER A 36 -2.851 4.143 6.005 1.00 0.00 H new ATOM 0 HG SER A 36 -4.131 4.376 7.925 1.00 0.00 H new ATOM 520 N CYS A 37 -3.113 4.050 3.139 1.00 0.00 N ATOM 521 CA CYS A 37 -2.158 4.112 2.039 1.00 0.00 C ATOM 522 C CYS A 37 -0.722 4.078 2.558 1.00 0.00 C ATOM 523 O CYS A 37 0.204 3.739 1.822 1.00 0.00 O ATOM 524 CB CYS A 37 -2.384 5.379 1.211 1.00 0.00 C ATOM 525 SG CYS A 37 -2.161 5.145 -0.582 1.00 0.00 S ATOM 0 H CYS A 37 -3.595 4.929 3.329 1.00 0.00 H new ATOM 0 HA CYS A 37 -2.315 3.239 1.406 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.394 5.746 1.396 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -1.696 6.152 1.554 1.00 0.00 H new ATOM 530 N GLU A 38 -0.543 4.433 3.827 1.00 0.00 N ATOM 531 CA GLU A 38 0.781 4.441 4.438 1.00 0.00 C ATOM 532 C GLU A 38 1.349 3.028 4.524 1.00 0.00 C ATOM 533 O GLU A 38 0.967 2.246 5.395 1.00 0.00 O ATOM 534 CB GLU A 38 0.717 5.063 5.835 1.00 0.00 C ATOM 535 CG GLU A 38 0.626 6.580 5.821 1.00 0.00 C ATOM 536 CD GLU A 38 0.606 7.175 7.216 1.00 0.00 C ATOM 537 OE1 GLU A 38 -0.418 7.788 7.584 1.00 0.00 O ATOM 538 OE2 GLU A 38 1.613 7.027 7.939 1.00 0.00 O ATOM 0 H GLU A 38 -1.298 4.718 4.451 1.00 0.00 H new ATOM 0 HA GLU A 38 1.440 5.041 3.810 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -0.147 4.660 6.364 1.00 0.00 H new ATOM 0 HB3 GLU A 38 1.602 4.765 6.397 1.00 0.00 H new ATOM 0 HG2 GLU A 38 1.473 6.986 5.269 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -0.276 6.881 5.288 1.00 0.00 H new ATOM 545 N CYS A 39 2.263 2.707 3.614 1.00 0.00 N ATOM 546 CA CYS A 39 2.885 1.388 3.587 1.00 0.00 C ATOM 547 C CYS A 39 3.623 1.106 4.893 1.00 0.00 C ATOM 548 O CYS A 39 4.122 2.024 5.544 1.00 0.00 O ATOM 549 CB CYS A 39 3.853 1.282 2.407 1.00 0.00 C ATOM 550 SG CYS A 39 3.036 1.161 0.783 1.00 0.00 S ATOM 0 H CYS A 39 2.589 3.342 2.886 1.00 0.00 H new ATOM 0 HA CYS A 39 2.097 0.645 3.469 1.00 0.00 H new ATOM 0 HB2 CYS A 39 4.507 2.154 2.408 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.487 0.407 2.549 1.00 0.00 H new ATOM 555 N PRO A 40 3.702 -0.174 5.295 1.00 0.00 N ATOM 556 CA PRO A 40 4.384 -0.573 6.530 1.00 0.00 C ATOM 557 C PRO A 40 5.897 -0.411 6.434 1.00 0.00 C ATOM 558 O PRO A 40 6.426 -0.032 5.389 1.00 0.00 O ATOM 559 CB PRO A 40 4.013 -2.050 6.680 1.00 0.00 C ATOM 560 CG PRO A 40 3.729 -2.512 5.293 1.00 0.00 C ATOM 561 CD PRO A 40 3.134 -1.331 4.577 1.00 0.00 C ATOM 0 HA PRO A 40 4.085 0.043 7.378 1.00 0.00 H new ATOM 0 HB2 PRO A 40 4.828 -2.619 7.128 1.00 0.00 H new ATOM 0 HB3 PRO A 40 3.144 -2.176 7.325 1.00 0.00 H new ATOM 0 HG2 PRO A 40 4.641 -2.849 4.799 1.00 0.00 H new ATOM 0 HG3 PRO A 40 3.038 -3.355 5.296 1.00 0.00 H new ATOM 0 HD2 PRO A 40 3.406 -1.322 3.522 1.00 0.00 H new ATOM 0 HD3 PRO A 40 2.045 -1.339 4.625 1.00 0.00 H new ATOM 569 N SER A 41 6.589 -0.702 7.531 1.00 0.00 N ATOM 570 CA SER A 41 8.042 -0.588 7.571 1.00 0.00 C ATOM 571 C SER A 41 8.680 -1.911 7.983 1.00 0.00 C ATOM 572 O SER A 41 9.694 -1.933 8.681 1.00 0.00 O ATOM 573 CB SER A 41 8.462 0.517 8.542 1.00 0.00 C ATOM 574 OG SER A 41 9.725 1.053 8.190 1.00 0.00 O ATOM 0 H SER A 41 6.167 -1.018 8.404 1.00 0.00 H new ATOM 0 HA SER A 41 8.389 -0.333 6.570 1.00 0.00 H new ATOM 0 HB2 SER A 41 7.714 1.310 8.541 1.00 0.00 H new ATOM 0 HB3 SER A 41 8.502 0.118 9.556 1.00 0.00 H new ATOM 0 HG SER A 41 9.970 1.758 8.825 1.00 0.00 H new ATOM 580 N TYR A 42 8.079 -3.013 7.546 1.00 0.00 N ATOM 581 CA TYR A 42 8.588 -4.341 7.869 1.00 0.00 C ATOM 582 C TYR A 42 8.018 -5.390 6.917 1.00 0.00 C ATOM 583 O TYR A 42 6.954 -5.194 6.330 1.00 0.00 O ATOM 584 CB TYR A 42 8.242 -4.705 9.314 1.00 0.00 C ATOM 585 CG TYR A 42 6.787 -4.486 9.663 1.00 0.00 C ATOM 586 CD1 TYR A 42 5.800 -5.331 9.172 1.00 0.00 C ATOM 587 CD2 TYR A 42 6.401 -3.433 10.482 1.00 0.00 C ATOM 588 CE1 TYR A 42 4.470 -5.134 9.488 1.00 0.00 C ATOM 589 CE2 TYR A 42 5.072 -3.229 10.803 1.00 0.00 C ATOM 590 CZ TYR A 42 4.111 -4.081 10.304 1.00 0.00 C ATOM 591 OH TYR A 42 2.787 -3.882 10.621 1.00 0.00 O ATOM 0 H TYR A 42 7.239 -3.013 6.967 1.00 0.00 H new ATOM 0 HA TYR A 42 9.672 -4.325 7.755 1.00 0.00 H new ATOM 0 HB2 TYR A 42 8.495 -5.751 9.487 1.00 0.00 H new ATOM 0 HB3 TYR A 42 8.861 -4.112 9.987 1.00 0.00 H new ATOM 0 HD1 TYR A 42 6.077 -6.156 8.532 1.00 0.00 H new ATOM 0 HD2 TYR A 42 7.151 -2.763 10.874 1.00 0.00 H new ATOM 0 HE1 TYR A 42 3.715 -5.801 9.098 1.00 0.00 H new ATOM 0 HE2 TYR A 42 4.788 -2.406 11.442 1.00 0.00 H new ATOM 0 HH TYR A 42 2.705 -3.099 11.205 1.00 0.00 H new ATOM 601 N PRO A 43 8.722 -6.523 6.752 1.00 0.00 N ATOM 602 CA PRO A 43 8.281 -7.605 5.866 1.00 0.00 C ATOM 603 C PRO A 43 7.055 -8.332 6.408 1.00 0.00 C ATOM 604 O PRO A 43 7.048 -8.791 7.550 1.00 0.00 O ATOM 605 CB PRO A 43 9.486 -8.546 5.824 1.00 0.00 C ATOM 606 CG PRO A 43 10.207 -8.294 7.103 1.00 0.00 C ATOM 607 CD PRO A 43 10.002 -6.838 7.415 1.00 0.00 C ATOM 0 HA PRO A 43 7.982 -7.233 4.886 1.00 0.00 H new ATOM 0 HB2 PRO A 43 9.173 -9.587 5.744 1.00 0.00 H new ATOM 0 HB3 PRO A 43 10.122 -8.337 4.963 1.00 0.00 H new ATOM 0 HG2 PRO A 43 9.815 -8.923 7.902 1.00 0.00 H new ATOM 0 HG3 PRO A 43 11.267 -8.526 7.005 1.00 0.00 H new ATOM 0 HD2 PRO A 43 9.952 -6.660 8.489 1.00 0.00 H new ATOM 0 HD3 PRO A 43 10.816 -6.226 7.028 1.00 0.00 H new ATOM 615 N GLY A 44 6.020 -8.435 5.581 1.00 0.00 N ATOM 616 CA GLY A 44 4.803 -9.108 5.995 1.00 0.00 C ATOM 617 C GLY A 44 4.977 -10.611 6.096 1.00 0.00 C ATOM 618 O GLY A 44 4.031 -11.289 6.547 1.00 0.00 O ATOM 619 OXT GLY A 44 6.060 -11.109 5.722 1.00 0.00 O ATOM 0 H GLY A 44 6.002 -8.064 4.631 1.00 0.00 H new ATOM 0 HA2 GLY A 44 4.486 -8.716 6.961 1.00 0.00 H new ATOM 0 HA3 GLY A 44 4.008 -8.884 5.284 1.00 0.00 H new TER 623 GLY A 44