USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 191 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 60 THR OG1 : rot 180:sc= 0 USER MOD Single : A 65 MET CE :methyl -154:sc= -0.14 (180deg=-0.908) USER MOD Single : A 68 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 71 CYS SG : rot 173:sc= -0.937 USER MOD Single : A 77 CYS SG : rot 180:sc= 0 USER MOD Single : A 78 SER OG : rot -34:sc= 1.06 USER MOD Single : A 79 MET CE :methyl -155:sc= -0.0818 (180deg=-0.787) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 59 2.418 -8.345 5.776 1.00 0.00 N ATOM 2 CA ASP A 59 1.084 -8.145 5.143 1.00 0.00 C ATOM 3 C ASP A 59 0.841 -9.244 4.114 1.00 0.00 C ATOM 4 O ASP A 59 1.633 -10.178 3.990 1.00 0.00 O ATOM 5 CB ASP A 59 1.045 -6.775 4.464 1.00 0.00 C ATOM 6 CG ASP A 59 2.064 -6.723 3.330 1.00 0.00 C ATOM 7 OD1 ASP A 59 2.720 -7.727 3.103 1.00 0.00 O ATOM 8 OD2 ASP A 59 2.174 -5.681 2.705 1.00 0.00 O ATOM 0 HA ASP A 59 0.305 -8.190 5.904 1.00 0.00 H new ATOM 0 HB2 ASP A 59 0.046 -6.582 4.074 1.00 0.00 H new ATOM 0 HB3 ASP A 59 1.260 -5.993 5.192 1.00 0.00 H new ATOM 15 N THR A 60 -0.263 -9.128 3.380 1.00 0.00 N ATOM 16 CA THR A 60 -0.605 -10.116 2.363 1.00 0.00 C ATOM 17 C THR A 60 0.119 -9.818 1.055 1.00 0.00 C ATOM 18 O THR A 60 0.315 -8.660 0.686 1.00 0.00 O ATOM 19 CB THR A 60 -2.121 -10.126 2.126 1.00 0.00 C ATOM 20 OG1 THR A 60 -2.414 -10.941 0.999 1.00 0.00 O ATOM 21 CG2 THR A 60 -2.628 -8.702 1.875 1.00 0.00 C ATOM 0 H THR A 60 -0.932 -8.364 3.470 1.00 0.00 H new ATOM 0 HA THR A 60 -0.290 -11.097 2.720 1.00 0.00 H new ATOM 0 HB THR A 60 -2.618 -10.525 3.010 1.00 0.00 H new ATOM 0 HG1 THR A 60 -3.382 -10.951 0.845 1.00 0.00 H new ATOM 0 HG21 THR A 60 -3.705 -8.723 1.708 1.00 0.00 H new ATOM 0 HG22 THR A 60 -2.407 -8.079 2.742 1.00 0.00 H new ATOM 0 HG23 THR A 60 -2.133 -8.289 0.996 1.00 0.00 H new ATOM 29 N LEU A 61 0.519 -10.876 0.363 1.00 0.00 N ATOM 30 CA LEU A 61 1.227 -10.739 -0.905 1.00 0.00 C ATOM 31 C LEU A 61 0.335 -10.086 -1.957 1.00 0.00 C ATOM 32 O LEU A 61 0.798 -9.280 -2.764 1.00 0.00 O ATOM 33 CB LEU A 61 1.698 -12.113 -1.405 1.00 0.00 C ATOM 34 CG LEU A 61 2.925 -12.579 -0.608 1.00 0.00 C ATOM 35 CD1 LEU A 61 2.533 -12.873 0.845 1.00 0.00 C ATOM 36 CD2 LEU A 61 3.484 -13.854 -1.249 1.00 0.00 C ATOM 0 H LEU A 61 0.366 -11.840 0.658 1.00 0.00 H new ATOM 0 HA LEU A 61 2.095 -10.101 -0.739 1.00 0.00 H new ATOM 0 HB2 LEU A 61 0.892 -12.840 -1.303 1.00 0.00 H new ATOM 0 HB3 LEU A 61 1.945 -12.057 -2.465 1.00 0.00 H new ATOM 0 HG LEU A 61 3.679 -11.792 -0.619 1.00 0.00 H new ATOM 0 HD11 LEU A 61 3.412 -13.203 1.399 1.00 0.00 H new ATOM 0 HD12 LEU A 61 2.132 -11.969 1.304 1.00 0.00 H new ATOM 0 HD13 LEU A 61 1.776 -13.657 0.866 1.00 0.00 H new ATOM 0 HD21 LEU A 61 4.356 -14.191 -0.688 1.00 0.00 H new ATOM 0 HD22 LEU A 61 2.721 -14.632 -1.236 1.00 0.00 H new ATOM 0 HD23 LEU A 61 3.773 -13.647 -2.279 1.00 0.00 H new ATOM 48 N LEU A 62 -0.945 -10.445 -1.952 1.00 0.00 N ATOM 49 CA LEU A 62 -1.887 -9.894 -2.921 1.00 0.00 C ATOM 50 C LEU A 62 -2.029 -8.395 -2.737 1.00 0.00 C ATOM 51 O LEU A 62 -2.128 -7.649 -3.709 1.00 0.00 O ATOM 52 CB LEU A 62 -3.256 -10.541 -2.759 1.00 0.00 C ATOM 53 CG LEU A 62 -3.190 -12.023 -3.149 1.00 0.00 C ATOM 54 CD1 LEU A 62 -4.539 -12.678 -2.844 1.00 0.00 C ATOM 55 CD2 LEU A 62 -2.866 -12.170 -4.650 1.00 0.00 C ATOM 0 H LEU A 62 -1.352 -11.110 -1.294 1.00 0.00 H new ATOM 0 HA LEU A 62 -1.499 -10.102 -3.918 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -3.593 -10.444 -1.727 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -3.986 -10.025 -3.383 1.00 0.00 H new ATOM 0 HG LEU A 62 -2.402 -12.511 -2.576 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -4.502 -13.732 -3.118 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -4.755 -12.587 -1.780 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -5.322 -12.182 -3.417 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -2.823 -13.227 -4.911 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -3.643 -11.682 -5.239 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -1.904 -11.704 -4.862 1.00 0.00 H new ATOM 67 N GLY A 63 -2.034 -7.953 -1.495 1.00 0.00 N ATOM 68 CA GLY A 63 -2.162 -6.531 -1.227 1.00 0.00 C ATOM 69 C GLY A 63 -1.047 -5.799 -1.950 1.00 0.00 C ATOM 70 O GLY A 63 -1.117 -4.590 -2.170 1.00 0.00 O ATOM 0 H GLY A 63 -1.953 -8.544 -0.668 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -3.133 -6.169 -1.564 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -2.106 -6.342 -0.155 1.00 0.00 H new ATOM 74 N ARG A 64 -0.024 -6.560 -2.336 1.00 0.00 N ATOM 75 CA ARG A 64 1.114 -6.009 -3.062 1.00 0.00 C ATOM 76 C ARG A 64 1.066 -6.466 -4.519 1.00 0.00 C ATOM 77 O ARG A 64 2.099 -6.579 -5.179 1.00 0.00 O ATOM 78 CB ARG A 64 2.423 -6.474 -2.403 1.00 0.00 C ATOM 79 CG ARG A 64 3.567 -5.520 -2.773 1.00 0.00 C ATOM 80 CD ARG A 64 4.890 -6.090 -2.259 1.00 0.00 C ATOM 81 NE ARG A 64 4.852 -6.222 -0.805 1.00 0.00 N ATOM 82 CZ ARG A 64 5.180 -5.208 -0.009 1.00 0.00 C ATOM 83 NH1 ARG A 64 5.543 -4.064 -0.522 1.00 0.00 N ATOM 84 NH2 ARG A 64 5.137 -5.356 1.287 1.00 0.00 N ATOM 0 H ARG A 64 0.038 -7.562 -2.156 1.00 0.00 H new ATOM 0 HA ARG A 64 1.070 -4.920 -3.032 1.00 0.00 H new ATOM 0 HB2 ARG A 64 2.302 -6.507 -1.320 1.00 0.00 H new ATOM 0 HB3 ARG A 64 2.663 -7.486 -2.728 1.00 0.00 H new ATOM 0 HG2 ARG A 64 3.610 -5.389 -3.854 1.00 0.00 H new ATOM 0 HG3 ARG A 64 3.389 -4.536 -2.339 1.00 0.00 H new ATOM 0 HD2 ARG A 64 5.077 -7.062 -2.715 1.00 0.00 H new ATOM 0 HD3 ARG A 64 5.713 -5.438 -2.551 1.00 0.00 H new ATOM 0 HE ARG A 64 4.568 -7.110 -0.391 1.00 0.00 H new ATOM 0 HH11 ARG A 64 5.575 -3.947 -1.535 1.00 0.00 H new ATOM 0 HH12 ARG A 64 5.794 -3.287 0.090 1.00 0.00 H new ATOM 0 HH21 ARG A 64 4.852 -6.249 1.689 1.00 0.00 H new ATOM 0 HH22 ARG A 64 5.388 -4.579 1.898 1.00 0.00 H new ATOM 98 N MET A 65 -0.143 -6.726 -5.019 1.00 0.00 N ATOM 99 CA MET A 65 -0.309 -7.167 -6.403 1.00 0.00 C ATOM 100 C MET A 65 -1.695 -6.790 -6.928 1.00 0.00 C ATOM 101 O MET A 65 -1.830 -6.296 -8.047 1.00 0.00 O ATOM 102 CB MET A 65 -0.120 -8.684 -6.497 1.00 0.00 C ATOM 103 CG MET A 65 -0.103 -9.104 -7.969 1.00 0.00 C ATOM 104 SD MET A 65 0.108 -10.900 -8.082 1.00 0.00 S ATOM 105 CE MET A 65 1.827 -10.988 -7.512 1.00 0.00 C ATOM 0 H MET A 65 -1.012 -6.640 -4.492 1.00 0.00 H new ATOM 0 HA MET A 65 0.445 -6.669 -7.013 1.00 0.00 H new ATOM 0 HB2 MET A 65 0.812 -8.976 -6.013 1.00 0.00 H new ATOM 0 HB3 MET A 65 -0.926 -9.195 -5.971 1.00 0.00 H new ATOM 0 HG2 MET A 65 -1.032 -8.805 -8.454 1.00 0.00 H new ATOM 0 HG3 MET A 65 0.708 -8.598 -8.493 1.00 0.00 H new ATOM 0 HE1 MET A 65 2.301 -11.880 -7.921 1.00 0.00 H new ATOM 0 HE2 MET A 65 2.368 -10.103 -7.848 1.00 0.00 H new ATOM 0 HE3 MET A 65 1.847 -11.034 -6.423 1.00 0.00 H new ATOM 115 N LEU A 66 -2.718 -7.017 -6.105 1.00 0.00 N ATOM 116 CA LEU A 66 -4.097 -6.691 -6.477 1.00 0.00 C ATOM 117 C LEU A 66 -4.753 -5.872 -5.371 1.00 0.00 C ATOM 118 O LEU A 66 -5.764 -6.281 -4.799 1.00 0.00 O ATOM 119 CB LEU A 66 -4.889 -7.986 -6.684 1.00 0.00 C ATOM 120 CG LEU A 66 -4.232 -8.839 -7.776 1.00 0.00 C ATOM 121 CD1 LEU A 66 -4.941 -10.193 -7.850 1.00 0.00 C ATOM 122 CD2 LEU A 66 -4.334 -8.129 -9.139 1.00 0.00 C ATOM 0 H LEU A 66 -2.619 -7.425 -5.176 1.00 0.00 H new ATOM 0 HA LEU A 66 -4.090 -6.111 -7.400 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -4.933 -8.547 -5.751 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -5.916 -7.752 -6.964 1.00 0.00 H new ATOM 0 HG LEU A 66 -3.179 -8.984 -7.533 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -4.478 -10.804 -8.625 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -4.857 -10.701 -6.889 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -5.993 -10.040 -8.089 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -3.864 -8.745 -9.906 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -5.383 -7.974 -9.391 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -3.827 -7.165 -9.086 1.00 0.00 H new ATOM 134 N PRO A 67 -4.201 -4.725 -5.066 1.00 0.00 N ATOM 135 CA PRO A 67 -4.745 -3.824 -4.009 1.00 0.00 C ATOM 136 C PRO A 67 -6.047 -3.156 -4.446 1.00 0.00 C ATOM 137 O PRO A 67 -6.832 -2.699 -3.616 1.00 0.00 O ATOM 138 CB PRO A 67 -3.624 -2.797 -3.803 1.00 0.00 C ATOM 139 CG PRO A 67 -2.924 -2.737 -5.123 1.00 0.00 C ATOM 140 CD PRO A 67 -2.992 -4.157 -5.694 1.00 0.00 C ATOM 0 HA PRO A 67 -5.003 -4.358 -3.095 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -4.025 -1.823 -3.522 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -2.945 -3.104 -3.007 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -3.407 -2.023 -5.790 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -1.890 -2.412 -5.004 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -3.071 -4.149 -6.781 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -2.101 -4.733 -5.443 1.00 0.00 H new ATOM 148 N GLN A 68 -6.268 -3.102 -5.759 1.00 0.00 N ATOM 149 CA GLN A 68 -7.479 -2.485 -6.307 1.00 0.00 C ATOM 150 C GLN A 68 -8.451 -3.551 -6.796 1.00 0.00 C ATOM 151 O GLN A 68 -9.100 -3.390 -7.829 1.00 0.00 O ATOM 152 CB GLN A 68 -7.128 -1.535 -7.454 1.00 0.00 C ATOM 153 CG GLN A 68 -6.422 -2.299 -8.580 1.00 0.00 C ATOM 154 CD GLN A 68 -6.062 -1.338 -9.710 1.00 0.00 C ATOM 155 OE1 GLN A 68 -6.940 -0.680 -10.269 1.00 0.00 O ATOM 156 NE2 GLN A 68 -4.817 -1.217 -10.079 1.00 0.00 N ATOM 0 H GLN A 68 -5.629 -3.475 -6.461 1.00 0.00 H new ATOM 0 HA GLN A 68 -7.956 -1.914 -5.511 1.00 0.00 H new ATOM 0 HB2 GLN A 68 -8.034 -1.065 -7.836 1.00 0.00 H new ATOM 0 HB3 GLN A 68 -6.484 -0.735 -7.089 1.00 0.00 H new ATOM 0 HG2 GLN A 68 -5.521 -2.779 -8.197 1.00 0.00 H new ATOM 0 HG3 GLN A 68 -7.070 -3.091 -8.956 1.00 0.00 H new ATOM 0 HE21 GLN A 68 -4.092 -1.763 -9.614 1.00 0.00 H new ATOM 0 HE22 GLN A 68 -4.568 -0.576 -10.832 1.00 0.00 H new ATOM 165 N LEU A 69 -8.554 -4.634 -6.037 1.00 0.00 N ATOM 166 CA LEU A 69 -9.456 -5.719 -6.393 1.00 0.00 C ATOM 167 C LEU A 69 -9.572 -6.707 -5.236 1.00 0.00 C ATOM 168 O LEU A 69 -10.638 -6.832 -4.635 1.00 0.00 O ATOM 169 CB LEU A 69 -8.948 -6.430 -7.654 1.00 0.00 C ATOM 170 CG LEU A 69 -9.877 -7.596 -8.032 1.00 0.00 C ATOM 171 CD1 LEU A 69 -11.297 -7.075 -8.310 1.00 0.00 C ATOM 172 CD2 LEU A 69 -9.326 -8.280 -9.288 1.00 0.00 C ATOM 0 H LEU A 69 -8.027 -4.783 -5.176 1.00 0.00 H new ATOM 0 HA LEU A 69 -10.444 -5.306 -6.597 1.00 0.00 H new ATOM 0 HB2 LEU A 69 -8.892 -5.721 -8.480 1.00 0.00 H new ATOM 0 HB3 LEU A 69 -7.938 -6.803 -7.485 1.00 0.00 H new ATOM 0 HG LEU A 69 -9.921 -8.307 -7.207 1.00 0.00 H new ATOM 0 HD11 LEU A 69 -11.945 -7.910 -8.577 1.00 0.00 H new ATOM 0 HD12 LEU A 69 -11.686 -6.584 -7.418 1.00 0.00 H new ATOM 0 HD13 LEU A 69 -11.268 -6.361 -9.133 1.00 0.00 H new ATOM 0 HD21 LEU A 69 -9.977 -9.109 -9.566 1.00 0.00 H new ATOM 0 HD22 LEU A 69 -9.285 -7.561 -10.106 1.00 0.00 H new ATOM 0 HD23 LEU A 69 -8.323 -8.657 -9.087 1.00 0.00 H new ATOM 184 N VAL A 70 -8.483 -7.398 -4.911 1.00 0.00 N ATOM 185 CA VAL A 70 -8.532 -8.346 -3.804 1.00 0.00 C ATOM 186 C VAL A 70 -8.800 -7.601 -2.503 1.00 0.00 C ATOM 187 O VAL A 70 -9.711 -7.943 -1.752 1.00 0.00 O ATOM 188 CB VAL A 70 -7.204 -9.101 -3.702 1.00 0.00 C ATOM 189 CG1 VAL A 70 -7.179 -9.927 -2.412 1.00 0.00 C ATOM 190 CG2 VAL A 70 -7.061 -10.032 -4.906 1.00 0.00 C ATOM 0 H VAL A 70 -7.582 -7.324 -5.382 1.00 0.00 H new ATOM 0 HA VAL A 70 -9.335 -9.061 -3.983 1.00 0.00 H new ATOM 0 HB VAL A 70 -6.380 -8.388 -3.689 1.00 0.00 H new ATOM 0 HG11 VAL A 70 -6.233 -10.463 -2.342 1.00 0.00 H new ATOM 0 HG12 VAL A 70 -7.285 -9.264 -1.553 1.00 0.00 H new ATOM 0 HG13 VAL A 70 -8.002 -10.642 -2.422 1.00 0.00 H new ATOM 0 HG21 VAL A 70 -6.117 -10.572 -4.838 1.00 0.00 H new ATOM 0 HG22 VAL A 70 -7.886 -10.744 -4.915 1.00 0.00 H new ATOM 0 HG23 VAL A 70 -7.078 -9.445 -5.824 1.00 0.00 H new ATOM 200 N CYS A 71 -8.013 -6.560 -2.262 1.00 0.00 N ATOM 201 CA CYS A 71 -8.181 -5.747 -1.074 1.00 0.00 C ATOM 202 C CYS A 71 -9.481 -4.972 -1.168 1.00 0.00 C ATOM 203 O CYS A 71 -10.181 -4.782 -0.176 1.00 0.00 O ATOM 204 CB CYS A 71 -7.017 -4.772 -0.923 1.00 0.00 C ATOM 205 SG CYS A 71 -5.520 -5.691 -0.495 1.00 0.00 S ATOM 0 H CYS A 71 -7.254 -6.263 -2.875 1.00 0.00 H new ATOM 0 HA CYS A 71 -8.205 -6.402 -0.203 1.00 0.00 H new ATOM 0 HB2 CYS A 71 -6.866 -4.221 -1.851 1.00 0.00 H new ATOM 0 HB3 CYS A 71 -7.241 -4.038 -0.149 1.00 0.00 H new ATOM 0 HG CYS A 71 -4.498 -4.888 -0.513 1.00 0.00 H new ATOM 211 N ARG A 72 -9.786 -4.508 -2.375 1.00 0.00 N ATOM 212 CA ARG A 72 -10.993 -3.731 -2.587 1.00 0.00 C ATOM 213 C ARG A 72 -12.229 -4.539 -2.203 1.00 0.00 C ATOM 214 O ARG A 72 -13.087 -4.061 -1.464 1.00 0.00 O ATOM 215 CB ARG A 72 -11.081 -3.310 -4.060 1.00 0.00 C ATOM 216 CG ARG A 72 -12.311 -2.416 -4.297 1.00 0.00 C ATOM 217 CD ARG A 72 -12.161 -1.082 -3.546 1.00 0.00 C ATOM 218 NE ARG A 72 -12.651 -1.213 -2.178 1.00 0.00 N ATOM 219 CZ ARG A 72 -12.597 -0.192 -1.329 1.00 0.00 C ATOM 220 NH1 ARG A 72 -12.107 0.954 -1.717 1.00 0.00 N ATOM 221 NH2 ARG A 72 -13.036 -0.335 -0.108 1.00 0.00 N ATOM 0 H ARG A 72 -9.219 -4.656 -3.210 1.00 0.00 H new ATOM 0 HA ARG A 72 -10.953 -2.843 -1.956 1.00 0.00 H new ATOM 0 HB2 ARG A 72 -10.175 -2.774 -4.345 1.00 0.00 H new ATOM 0 HB3 ARG A 72 -11.141 -4.195 -4.694 1.00 0.00 H new ATOM 0 HG2 ARG A 72 -12.431 -2.228 -5.364 1.00 0.00 H new ATOM 0 HG3 ARG A 72 -13.212 -2.930 -3.961 1.00 0.00 H new ATOM 0 HD2 ARG A 72 -11.114 -0.778 -3.537 1.00 0.00 H new ATOM 0 HD3 ARG A 72 -12.716 -0.300 -4.065 1.00 0.00 H new ATOM 0 HE ARG A 72 -13.041 -2.103 -1.868 1.00 0.00 H new ATOM 0 HH11 ARG A 72 -11.766 1.066 -2.672 1.00 0.00 H new ATOM 0 HH12 ARG A 72 -12.066 1.738 -1.066 1.00 0.00 H new ATOM 0 HH21 ARG A 72 -13.420 -1.230 0.194 1.00 0.00 H new ATOM 0 HH22 ARG A 72 -12.995 0.448 0.544 1.00 0.00 H new ATOM 235 N LEU A 73 -12.312 -5.768 -2.698 1.00 0.00 N ATOM 236 CA LEU A 73 -13.450 -6.624 -2.383 1.00 0.00 C ATOM 237 C LEU A 73 -13.447 -6.987 -0.904 1.00 0.00 C ATOM 238 O LEU A 73 -14.489 -7.000 -0.249 1.00 0.00 O ATOM 239 CB LEU A 73 -13.391 -7.903 -3.223 1.00 0.00 C ATOM 240 CG LEU A 73 -13.641 -7.578 -4.704 1.00 0.00 C ATOM 241 CD1 LEU A 73 -13.360 -8.829 -5.543 1.00 0.00 C ATOM 242 CD2 LEU A 73 -15.101 -7.124 -4.922 1.00 0.00 C ATOM 0 H LEU A 73 -11.615 -6.191 -3.311 1.00 0.00 H new ATOM 0 HA LEU A 73 -14.366 -6.081 -2.614 1.00 0.00 H new ATOM 0 HB2 LEU A 73 -12.417 -8.378 -3.107 1.00 0.00 H new ATOM 0 HB3 LEU A 73 -14.137 -8.614 -2.868 1.00 0.00 H new ATOM 0 HG LEU A 73 -12.979 -6.767 -5.008 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -13.535 -8.608 -6.596 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -12.323 -9.135 -5.404 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -14.022 -9.635 -5.227 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -15.258 -6.898 -5.977 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -15.779 -7.921 -4.616 1.00 0.00 H new ATOM 0 HD23 LEU A 73 -15.297 -6.232 -4.327 1.00 0.00 H new ATOM 254 N VAL A 74 -12.260 -7.291 -0.391 1.00 0.00 N ATOM 255 CA VAL A 74 -12.105 -7.665 1.008 1.00 0.00 C ATOM 256 C VAL A 74 -12.464 -6.513 1.947 1.00 0.00 C ATOM 257 O VAL A 74 -13.209 -6.703 2.909 1.00 0.00 O ATOM 258 CB VAL A 74 -10.663 -8.119 1.248 1.00 0.00 C ATOM 259 CG1 VAL A 74 -10.404 -8.270 2.753 1.00 0.00 C ATOM 260 CG2 VAL A 74 -10.440 -9.476 0.562 1.00 0.00 C ATOM 0 H VAL A 74 -11.391 -7.285 -0.925 1.00 0.00 H new ATOM 0 HA VAL A 74 -12.793 -8.482 1.225 1.00 0.00 H new ATOM 0 HB VAL A 74 -9.980 -7.375 0.838 1.00 0.00 H new ATOM 0 HG11 VAL A 74 -9.376 -8.593 2.915 1.00 0.00 H new ATOM 0 HG12 VAL A 74 -10.565 -7.312 3.248 1.00 0.00 H new ATOM 0 HG13 VAL A 74 -11.087 -9.012 3.167 1.00 0.00 H new ATOM 0 HG21 VAL A 74 -9.414 -9.804 0.730 1.00 0.00 H new ATOM 0 HG22 VAL A 74 -11.129 -10.211 0.978 1.00 0.00 H new ATOM 0 HG23 VAL A 74 -10.619 -9.376 -0.509 1.00 0.00 H new ATOM 270 N LEU A 75 -11.932 -5.326 1.677 1.00 0.00 N ATOM 271 CA LEU A 75 -12.224 -4.181 2.530 1.00 0.00 C ATOM 272 C LEU A 75 -13.712 -3.875 2.489 1.00 0.00 C ATOM 273 O LEU A 75 -14.335 -3.626 3.521 1.00 0.00 O ATOM 274 CB LEU A 75 -11.430 -2.954 2.069 1.00 0.00 C ATOM 275 CG LEU A 75 -9.934 -3.144 2.375 1.00 0.00 C ATOM 276 CD1 LEU A 75 -9.140 -2.030 1.687 1.00 0.00 C ATOM 277 CD2 LEU A 75 -9.679 -3.099 3.897 1.00 0.00 C ATOM 0 H LEU A 75 -11.310 -5.133 0.892 1.00 0.00 H new ATOM 0 HA LEU A 75 -11.932 -4.423 3.552 1.00 0.00 H new ATOM 0 HB2 LEU A 75 -11.573 -2.800 1.000 1.00 0.00 H new ATOM 0 HB3 LEU A 75 -11.801 -2.061 2.572 1.00 0.00 H new ATOM 0 HG LEU A 75 -9.615 -4.117 2.002 1.00 0.00 H new ATOM 0 HD11 LEU A 75 -8.078 -2.156 1.898 1.00 0.00 H new ATOM 0 HD12 LEU A 75 -9.304 -2.078 0.610 1.00 0.00 H new ATOM 0 HD13 LEU A 75 -9.472 -1.062 2.062 1.00 0.00 H new ATOM 0 HD21 LEU A 75 -8.615 -3.235 4.092 1.00 0.00 H new ATOM 0 HD22 LEU A 75 -9.999 -2.135 4.291 1.00 0.00 H new ATOM 0 HD23 LEU A 75 -10.242 -3.895 4.384 1.00 0.00 H new ATOM 289 N ARG A 76 -14.280 -3.921 1.292 1.00 0.00 N ATOM 290 CA ARG A 76 -15.704 -3.672 1.132 1.00 0.00 C ATOM 291 C ARG A 76 -16.515 -4.746 1.851 1.00 0.00 C ATOM 292 O ARG A 76 -17.536 -4.457 2.472 1.00 0.00 O ATOM 293 CB ARG A 76 -16.074 -3.637 -0.351 1.00 0.00 C ATOM 294 CG ARG A 76 -15.524 -2.355 -0.983 1.00 0.00 C ATOM 295 CD ARG A 76 -15.805 -2.363 -2.486 1.00 0.00 C ATOM 296 NE ARG A 76 -15.320 -1.129 -3.095 1.00 0.00 N ATOM 297 CZ ARG A 76 -15.430 -0.920 -4.403 1.00 0.00 C ATOM 298 NH1 ARG A 76 -15.979 -1.825 -5.165 1.00 0.00 N ATOM 299 NH2 ARG A 76 -14.987 0.192 -4.924 1.00 0.00 N ATOM 0 H ARG A 76 -13.782 -4.126 0.426 1.00 0.00 H new ATOM 0 HA ARG A 76 -15.938 -2.703 1.574 1.00 0.00 H new ATOM 0 HB2 ARG A 76 -15.666 -4.510 -0.860 1.00 0.00 H new ATOM 0 HB3 ARG A 76 -17.157 -3.677 -0.468 1.00 0.00 H new ATOM 0 HG2 ARG A 76 -15.986 -1.483 -0.521 1.00 0.00 H new ATOM 0 HG3 ARG A 76 -14.451 -2.280 -0.804 1.00 0.00 H new ATOM 0 HD2 ARG A 76 -15.319 -3.222 -2.950 1.00 0.00 H new ATOM 0 HD3 ARG A 76 -16.875 -2.468 -2.663 1.00 0.00 H new ATOM 0 HE ARG A 76 -14.889 -0.415 -2.507 1.00 0.00 H new ATOM 0 HH11 ARG A 76 -16.324 -2.694 -4.757 1.00 0.00 H new ATOM 0 HH12 ARG A 76 -16.063 -1.664 -6.169 1.00 0.00 H new ATOM 0 HH21 ARG A 76 -14.557 0.899 -4.327 1.00 0.00 H new ATOM 0 HH22 ARG A 76 -15.071 0.354 -5.928 1.00 0.00 H new ATOM 313 N CYS A 77 -16.048 -5.987 1.754 1.00 0.00 N ATOM 314 CA CYS A 77 -16.728 -7.105 2.392 1.00 0.00 C ATOM 315 C CYS A 77 -16.780 -6.913 3.905 1.00 0.00 C ATOM 316 O CYS A 77 -17.832 -7.077 4.525 1.00 0.00 O ATOM 317 CB CYS A 77 -15.996 -8.406 2.065 1.00 0.00 C ATOM 318 SG CYS A 77 -16.866 -9.791 2.837 1.00 0.00 S ATOM 0 H CYS A 77 -15.204 -6.242 1.241 1.00 0.00 H new ATOM 0 HA CYS A 77 -17.749 -7.152 2.012 1.00 0.00 H new ATOM 0 HB2 CYS A 77 -15.948 -8.548 0.985 1.00 0.00 H new ATOM 0 HB3 CYS A 77 -14.969 -8.360 2.427 1.00 0.00 H new ATOM 0 HG CYS A 77 -16.248 -10.901 2.560 1.00 0.00 H new ATOM 324 N SER A 78 -15.640 -6.567 4.493 1.00 0.00 N ATOM 325 CA SER A 78 -15.567 -6.358 5.935 1.00 0.00 C ATOM 326 C SER A 78 -16.462 -5.199 6.361 1.00 0.00 C ATOM 327 O SER A 78 -17.036 -5.213 7.450 1.00 0.00 O ATOM 328 CB SER A 78 -14.123 -6.068 6.347 1.00 0.00 C ATOM 329 OG SER A 78 -13.696 -4.859 5.736 1.00 0.00 O ATOM 0 H SER A 78 -14.759 -6.426 3.998 1.00 0.00 H new ATOM 0 HA SER A 78 -15.913 -7.266 6.430 1.00 0.00 H new ATOM 0 HB2 SER A 78 -14.051 -5.986 7.432 1.00 0.00 H new ATOM 0 HB3 SER A 78 -13.474 -6.890 6.046 1.00 0.00 H new ATOM 0 HG SER A 78 -14.116 -4.772 4.855 1.00 0.00 H new ATOM 335 N MET A 79 -16.573 -4.193 5.497 1.00 0.00 N ATOM 336 CA MET A 79 -17.401 -3.024 5.795 1.00 0.00 C ATOM 337 C MET A 79 -17.914 -2.395 4.502 1.00 0.00 C ATOM 338 O MET A 79 -17.181 -2.283 3.521 1.00 0.00 O ATOM 339 CB MET A 79 -16.581 -1.996 6.580 1.00 0.00 C ATOM 340 CG MET A 79 -17.472 -0.810 6.968 1.00 0.00 C ATOM 341 SD MET A 79 -16.501 0.395 7.914 1.00 0.00 S ATOM 342 CE MET A 79 -16.329 -0.565 9.442 1.00 0.00 C ATOM 0 H MET A 79 -16.105 -4.162 4.591 1.00 0.00 H new ATOM 0 HA MET A 79 -18.254 -3.341 6.395 1.00 0.00 H new ATOM 0 HB2 MET A 79 -16.163 -2.457 7.475 1.00 0.00 H new ATOM 0 HB3 MET A 79 -15.741 -1.650 5.978 1.00 0.00 H new ATOM 0 HG2 MET A 79 -17.881 -0.341 6.073 1.00 0.00 H new ATOM 0 HG3 MET A 79 -18.318 -1.156 7.561 1.00 0.00 H new ATOM 0 HE1 MET A 79 -16.170 0.112 10.281 1.00 0.00 H new ATOM 0 HE2 MET A 79 -17.236 -1.146 9.611 1.00 0.00 H new ATOM 0 HE3 MET A 79 -15.477 -1.240 9.354 1.00 0.00 H new ATOM 352 N ASP A 80 -19.182 -1.987 4.512 1.00 0.00 N ATOM 353 CA ASP A 80 -19.791 -1.368 3.336 1.00 0.00 C ATOM 354 C ASP A 80 -19.580 0.142 3.358 1.00 0.00 C ATOM 355 O ASP A 80 -18.844 0.629 2.514 1.00 0.00 O ATOM 356 CB ASP A 80 -21.290 -1.671 3.309 1.00 0.00 C ATOM 357 CG ASP A 80 -21.928 -1.042 2.074 1.00 0.00 C ATOM 358 OD1 ASP A 80 -21.229 -0.334 1.367 1.00 0.00 O ATOM 359 OD2 ASP A 80 -23.103 -1.278 1.852 1.00 0.00 O ATOM 360 OXT ASP A 80 -20.157 0.790 4.216 1.00 0.00 O ATOM 0 H ASP A 80 -19.804 -2.073 5.316 1.00 0.00 H new ATOM 0 HA ASP A 80 -19.318 -1.779 2.444 1.00 0.00 H new ATOM 0 HB2 ASP A 80 -21.451 -2.749 3.303 1.00 0.00 H new ATOM 0 HB3 ASP A 80 -21.764 -1.283 4.211 1.00 0.00 H new TER 365 ASP A 80