USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 195 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 68 GLN : amide:sc= -6.18! C(o=-6.2!,f=-8.7!) USER MOD Single : A 71 CYS SG : rot 83:sc= 0.493 USER MOD Single : A 77 CYS SG : rot 119:sc= 1.04 USER MOD Single : A 78 SER OG : rot -28:sc= 0.702 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 59 -4.970 -1.666 5.008 1.00 0.00 N ATOM 2 CA ASP A 59 -6.418 -1.867 5.294 1.00 0.00 C ATOM 3 C ASP A 59 -7.250 -1.062 4.309 1.00 0.00 C ATOM 4 O ASP A 59 -8.476 -1.041 4.397 1.00 0.00 O ATOM 5 CB ASP A 59 -6.726 -1.403 6.715 1.00 0.00 C ATOM 6 CG ASP A 59 -6.140 -2.383 7.727 1.00 0.00 C ATOM 7 OD1 ASP A 59 -5.747 -3.463 7.317 1.00 0.00 O ATOM 8 OD2 ASP A 59 -6.096 -2.039 8.897 1.00 0.00 O ATOM 0 HA ASP A 59 -6.661 -2.925 5.195 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -6.311 -0.408 6.879 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -7.804 -1.326 6.855 1.00 0.00 H new ATOM 15 N THR A 60 -6.579 -0.397 3.366 1.00 0.00 N ATOM 16 CA THR A 60 -7.271 0.414 2.365 1.00 0.00 C ATOM 17 C THR A 60 -7.019 -0.132 0.969 1.00 0.00 C ATOM 18 O THR A 60 -5.970 -0.713 0.697 1.00 0.00 O ATOM 19 CB THR A 60 -6.788 1.865 2.448 1.00 0.00 C ATOM 20 OG1 THR A 60 -5.390 1.912 2.195 1.00 0.00 O ATOM 21 CG2 THR A 60 -7.075 2.420 3.844 1.00 0.00 C ATOM 0 H THR A 60 -5.563 -0.404 3.275 1.00 0.00 H new ATOM 0 HA THR A 60 -8.342 0.376 2.567 1.00 0.00 H new ATOM 0 HB THR A 60 -7.312 2.467 1.705 1.00 0.00 H new ATOM 0 HG1 THR A 60 -5.079 2.840 2.246 1.00 0.00 H new ATOM 0 HG21 THR A 60 -6.731 3.453 3.903 1.00 0.00 H new ATOM 0 HG22 THR A 60 -8.147 2.383 4.037 1.00 0.00 H new ATOM 0 HG23 THR A 60 -6.552 1.820 4.589 1.00 0.00 H new ATOM 29 N LEU A 61 -8.014 0.052 0.108 1.00 0.00 N ATOM 30 CA LEU A 61 -7.963 -0.423 -1.275 1.00 0.00 C ATOM 31 C LEU A 61 -8.090 -1.938 -1.304 1.00 0.00 C ATOM 32 O LEU A 61 -7.976 -2.574 -2.352 1.00 0.00 O ATOM 33 CB LEU A 61 -6.670 0.015 -1.979 1.00 0.00 C ATOM 34 CG LEU A 61 -6.455 1.520 -1.782 1.00 0.00 C ATOM 35 CD1 LEU A 61 -5.168 1.945 -2.497 1.00 0.00 C ATOM 36 CD2 LEU A 61 -7.648 2.297 -2.358 1.00 0.00 C ATOM 0 H LEU A 61 -8.880 0.535 0.347 1.00 0.00 H new ATOM 0 HA LEU A 61 -8.798 0.023 -1.815 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -5.821 -0.538 -1.577 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -6.728 -0.217 -3.042 1.00 0.00 H new ATOM 0 HG LEU A 61 -6.370 1.738 -0.717 1.00 0.00 H new ATOM 0 HD11 LEU A 61 -5.012 3.015 -2.359 1.00 0.00 H new ATOM 0 HD12 LEU A 61 -4.322 1.398 -2.080 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -5.253 1.725 -3.561 1.00 0.00 H new ATOM 0 HD21 LEU A 61 -7.489 3.366 -2.215 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -7.741 2.083 -3.423 1.00 0.00 H new ATOM 0 HD23 LEU A 61 -8.561 1.994 -1.846 1.00 0.00 H new ATOM 48 N LEU A 62 -8.352 -2.494 -0.133 1.00 0.00 N ATOM 49 CA LEU A 62 -8.531 -3.928 0.029 1.00 0.00 C ATOM 50 C LEU A 62 -8.923 -4.200 1.472 1.00 0.00 C ATOM 51 O LEU A 62 -8.287 -4.977 2.182 1.00 0.00 O ATOM 52 CB LEU A 62 -7.257 -4.709 -0.344 1.00 0.00 C ATOM 53 CG LEU A 62 -5.985 -3.990 0.153 1.00 0.00 C ATOM 54 CD1 LEU A 62 -5.785 -4.207 1.661 1.00 0.00 C ATOM 55 CD2 LEU A 62 -4.775 -4.548 -0.599 1.00 0.00 C ATOM 0 H LEU A 62 -8.447 -1.964 0.733 1.00 0.00 H new ATOM 0 HA LEU A 62 -9.316 -4.268 -0.647 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -7.303 -5.709 0.088 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -7.208 -4.831 -1.426 1.00 0.00 H new ATOM 0 HG LEU A 62 -6.091 -2.921 -0.032 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -4.882 -3.690 1.986 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -6.644 -3.812 2.203 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -5.686 -5.273 1.865 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -3.870 -4.047 -0.255 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -4.691 -5.618 -0.410 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -4.901 -4.377 -1.668 1.00 0.00 H new ATOM 67 N GLY A 63 -9.994 -3.536 1.887 1.00 0.00 N ATOM 68 CA GLY A 63 -10.502 -3.666 3.252 1.00 0.00 C ATOM 69 C GLY A 63 -11.258 -2.410 3.680 1.00 0.00 C ATOM 70 O GLY A 63 -11.795 -2.344 4.785 1.00 0.00 O ATOM 0 H GLY A 63 -10.531 -2.899 1.298 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -11.162 -4.531 3.317 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -9.673 -3.846 3.936 1.00 0.00 H new ATOM 74 N ARG A 64 -11.300 -1.418 2.790 1.00 0.00 N ATOM 75 CA ARG A 64 -11.992 -0.159 3.054 1.00 0.00 C ATOM 76 C ARG A 64 -12.841 0.236 1.846 1.00 0.00 C ATOM 77 O ARG A 64 -13.499 1.276 1.864 1.00 0.00 O ATOM 78 CB ARG A 64 -10.963 0.939 3.361 1.00 0.00 C ATOM 79 CG ARG A 64 -11.606 2.107 4.136 1.00 0.00 C ATOM 80 CD ARG A 64 -11.889 1.719 5.597 1.00 0.00 C ATOM 81 NE ARG A 64 -10.728 1.061 6.184 1.00 0.00 N ATOM 82 CZ ARG A 64 -9.701 1.767 6.645 1.00 0.00 C ATOM 83 NH1 ARG A 64 -9.719 3.071 6.564 1.00 0.00 N ATOM 84 NH2 ARG A 64 -8.674 1.163 7.172 1.00 0.00 N ATOM 0 H ARG A 64 -10.858 -1.465 1.872 1.00 0.00 H new ATOM 0 HA ARG A 64 -12.649 -0.283 3.915 1.00 0.00 H new ATOM 0 HB2 ARG A 64 -10.143 0.520 3.945 1.00 0.00 H new ATOM 0 HB3 ARG A 64 -10.534 1.310 2.430 1.00 0.00 H new ATOM 0 HG2 ARG A 64 -10.944 2.972 4.109 1.00 0.00 H new ATOM 0 HG3 ARG A 64 -12.536 2.401 3.649 1.00 0.00 H new ATOM 0 HD2 ARG A 64 -12.140 2.609 6.174 1.00 0.00 H new ATOM 0 HD3 ARG A 64 -12.752 1.055 5.643 1.00 0.00 H new ATOM 0 HE ARG A 64 -10.704 0.043 6.242 1.00 0.00 H new ATOM 0 HH11 ARG A 64 -10.520 3.545 6.148 1.00 0.00 H new ATOM 0 HH12 ARG A 64 -8.932 3.615 6.917 1.00 0.00 H new ATOM 0 HH21 ARG A 64 -8.656 0.145 7.232 1.00 0.00 H new ATOM 0 HH22 ARG A 64 -7.887 1.708 7.525 1.00 0.00 H new ATOM 98 N ILE A 65 -12.814 -0.585 0.780 1.00 0.00 N ATOM 99 CA ILE A 65 -13.576 -0.274 -0.431 1.00 0.00 C ATOM 100 C ILE A 65 -14.467 -1.441 -0.889 1.00 0.00 C ATOM 101 O ILE A 65 -15.694 -1.327 -0.859 1.00 0.00 O ATOM 102 CB ILE A 65 -12.605 0.100 -1.561 1.00 0.00 C ATOM 103 CG1 ILE A 65 -11.441 0.967 -1.021 1.00 0.00 C ATOM 104 CG2 ILE A 65 -13.355 0.872 -2.655 1.00 0.00 C ATOM 105 CD1 ILE A 65 -11.929 2.292 -0.403 1.00 0.00 C ATOM 0 H ILE A 65 -12.281 -1.453 0.737 1.00 0.00 H new ATOM 0 HA ILE A 65 -14.234 0.562 -0.194 1.00 0.00 H new ATOM 0 HB ILE A 65 -12.191 -0.818 -1.977 1.00 0.00 H new ATOM 0 HG12 ILE A 65 -10.889 0.401 -0.270 1.00 0.00 H new ATOM 0 HG13 ILE A 65 -10.746 1.183 -1.833 1.00 0.00 H new ATOM 0 HG21 ILE A 65 -12.662 1.135 -3.454 1.00 0.00 H new ATOM 0 HG22 ILE A 65 -14.154 0.249 -3.057 1.00 0.00 H new ATOM 0 HG23 ILE A 65 -13.782 1.781 -2.231 1.00 0.00 H new ATOM 0 HD11 ILE A 65 -11.073 2.861 -0.040 1.00 0.00 H new ATOM 0 HD12 ILE A 65 -12.457 2.873 -1.159 1.00 0.00 H new ATOM 0 HD13 ILE A 65 -12.602 2.080 0.428 1.00 0.00 H new ATOM 117 N LEU A 66 -13.863 -2.551 -1.337 1.00 0.00 N ATOM 118 CA LEU A 66 -14.650 -3.703 -1.826 1.00 0.00 C ATOM 119 C LEU A 66 -14.789 -4.784 -0.752 1.00 0.00 C ATOM 120 O LEU A 66 -15.911 -5.134 -0.384 1.00 0.00 O ATOM 121 CB LEU A 66 -14.056 -4.314 -3.136 1.00 0.00 C ATOM 122 CG LEU A 66 -12.884 -3.469 -3.652 1.00 0.00 C ATOM 123 CD1 LEU A 66 -12.170 -4.222 -4.780 1.00 0.00 C ATOM 124 CD2 LEU A 66 -13.420 -2.135 -4.192 1.00 0.00 C ATOM 0 H LEU A 66 -12.852 -2.680 -1.373 1.00 0.00 H new ATOM 0 HA LEU A 66 -15.643 -3.319 -2.061 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -13.719 -5.333 -2.946 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -14.832 -4.372 -3.899 1.00 0.00 H new ATOM 0 HG LEU A 66 -12.183 -3.281 -2.838 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -11.337 -3.622 -5.147 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -11.794 -5.173 -4.402 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -12.871 -4.407 -5.594 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -12.590 -1.532 -4.560 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -14.118 -2.327 -5.007 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -13.933 -1.599 -3.393 1.00 0.00 H new ATOM 136 N PRO A 67 -13.710 -5.338 -0.243 1.00 0.00 N ATOM 137 CA PRO A 67 -13.811 -6.397 0.786 1.00 0.00 C ATOM 138 C PRO A 67 -14.114 -5.812 2.161 1.00 0.00 C ATOM 139 O PRO A 67 -14.323 -6.552 3.121 1.00 0.00 O ATOM 140 CB PRO A 67 -12.444 -7.081 0.735 1.00 0.00 C ATOM 141 CG PRO A 67 -11.500 -5.995 0.346 1.00 0.00 C ATOM 142 CD PRO A 67 -12.291 -5.030 -0.556 1.00 0.00 C ATOM 0 HA PRO A 67 -14.628 -7.095 0.601 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -12.179 -7.511 1.701 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -12.434 -7.895 0.010 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -11.119 -5.478 1.227 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -10.638 -6.401 -0.183 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -12.050 -3.990 -0.338 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -12.069 -5.195 -1.610 1.00 0.00 H new ATOM 150 N GLN A 68 -14.150 -4.482 2.261 1.00 0.00 N ATOM 151 CA GLN A 68 -14.448 -3.869 3.543 1.00 0.00 C ATOM 152 C GLN A 68 -15.840 -4.306 3.964 1.00 0.00 C ATOM 153 O GLN A 68 -16.202 -4.290 5.141 1.00 0.00 O ATOM 154 CB GLN A 68 -14.381 -2.336 3.429 1.00 0.00 C ATOM 155 CG GLN A 68 -15.725 -1.732 2.977 1.00 0.00 C ATOM 156 CD GLN A 68 -15.574 -0.236 2.746 1.00 0.00 C ATOM 157 OE1 GLN A 68 -15.588 0.221 1.606 1.00 0.00 O ATOM 158 NE2 GLN A 68 -15.441 0.560 3.772 1.00 0.00 N ATOM 0 H GLN A 68 -13.982 -3.832 1.493 1.00 0.00 H new ATOM 0 HA GLN A 68 -13.716 -4.183 4.288 1.00 0.00 H new ATOM 0 HB2 GLN A 68 -14.099 -1.913 4.393 1.00 0.00 H new ATOM 0 HB3 GLN A 68 -13.602 -2.059 2.719 1.00 0.00 H new ATOM 0 HG2 GLN A 68 -16.061 -2.217 2.061 1.00 0.00 H new ATOM 0 HG3 GLN A 68 -16.488 -1.916 3.733 1.00 0.00 H new ATOM 0 HE21 GLN A 68 -15.430 0.176 4.717 1.00 0.00 H new ATOM 0 HE22 GLN A 68 -15.348 1.566 3.629 1.00 0.00 H new ATOM 167 N LEU A 69 -16.611 -4.675 2.955 1.00 0.00 N ATOM 168 CA LEU A 69 -17.980 -5.103 3.148 1.00 0.00 C ATOM 169 C LEU A 69 -18.002 -6.328 4.034 1.00 0.00 C ATOM 170 O LEU A 69 -18.871 -6.477 4.883 1.00 0.00 O ATOM 171 CB LEU A 69 -18.606 -5.443 1.793 1.00 0.00 C ATOM 172 CG LEU A 69 -18.736 -4.174 0.939 1.00 0.00 C ATOM 173 CD1 LEU A 69 -19.184 -4.563 -0.474 1.00 0.00 C ATOM 174 CD2 LEU A 69 -19.761 -3.208 1.565 1.00 0.00 C ATOM 0 H LEU A 69 -16.304 -4.685 1.982 1.00 0.00 H new ATOM 0 HA LEU A 69 -18.549 -4.301 3.619 1.00 0.00 H new ATOM 0 HB2 LEU A 69 -17.991 -6.179 1.274 1.00 0.00 H new ATOM 0 HB3 LEU A 69 -19.587 -5.894 1.940 1.00 0.00 H new ATOM 0 HG LEU A 69 -17.770 -3.672 0.894 1.00 0.00 H new ATOM 0 HD11 LEU A 69 -19.278 -3.666 -1.086 1.00 0.00 H new ATOM 0 HD12 LEU A 69 -18.446 -5.230 -0.919 1.00 0.00 H new ATOM 0 HD13 LEU A 69 -20.147 -5.070 -0.423 1.00 0.00 H new ATOM 0 HD21 LEU A 69 -19.842 -2.313 0.948 1.00 0.00 H new ATOM 0 HD22 LEU A 69 -20.733 -3.697 1.624 1.00 0.00 H new ATOM 0 HD23 LEU A 69 -19.434 -2.929 2.567 1.00 0.00 H new ATOM 186 N VAL A 70 -17.033 -7.204 3.834 1.00 0.00 N ATOM 187 CA VAL A 70 -16.949 -8.421 4.631 1.00 0.00 C ATOM 188 C VAL A 70 -16.044 -8.217 5.836 1.00 0.00 C ATOM 189 O VAL A 70 -15.420 -9.160 6.322 1.00 0.00 O ATOM 190 CB VAL A 70 -16.435 -9.589 3.791 1.00 0.00 C ATOM 191 CG1 VAL A 70 -17.452 -9.919 2.696 1.00 0.00 C ATOM 192 CG2 VAL A 70 -15.095 -9.228 3.140 1.00 0.00 C ATOM 0 H VAL A 70 -16.298 -7.100 3.134 1.00 0.00 H new ATOM 0 HA VAL A 70 -17.954 -8.657 4.981 1.00 0.00 H new ATOM 0 HB VAL A 70 -16.295 -10.453 4.441 1.00 0.00 H new ATOM 0 HG11 VAL A 70 -17.084 -10.752 2.097 1.00 0.00 H new ATOM 0 HG12 VAL A 70 -18.403 -10.192 3.153 1.00 0.00 H new ATOM 0 HG13 VAL A 70 -17.594 -9.048 2.057 1.00 0.00 H new ATOM 0 HG21 VAL A 70 -14.741 -10.070 2.545 1.00 0.00 H new ATOM 0 HG22 VAL A 70 -15.226 -8.358 2.496 1.00 0.00 H new ATOM 0 HG23 VAL A 70 -14.364 -8.999 3.915 1.00 0.00 H new ATOM 202 N CYS A 71 -15.987 -6.981 6.324 1.00 0.00 N ATOM 203 CA CYS A 71 -15.162 -6.659 7.485 1.00 0.00 C ATOM 204 C CYS A 71 -15.937 -5.745 8.423 1.00 0.00 C ATOM 205 O CYS A 71 -16.095 -6.040 9.607 1.00 0.00 O ATOM 206 CB CYS A 71 -13.871 -5.973 7.037 1.00 0.00 C ATOM 207 SG CYS A 71 -12.953 -7.076 5.932 1.00 0.00 S ATOM 0 H CYS A 71 -16.500 -6.189 5.936 1.00 0.00 H new ATOM 0 HA CYS A 71 -14.906 -7.580 8.009 1.00 0.00 H new ATOM 0 HB2 CYS A 71 -14.102 -5.038 6.526 1.00 0.00 H new ATOM 0 HB3 CYS A 71 -13.261 -5.720 7.904 1.00 0.00 H new ATOM 0 HG CYS A 71 -13.418 -6.965 4.723 1.00 0.00 H new ATOM 213 N ARG A 72 -16.430 -4.639 7.878 1.00 0.00 N ATOM 214 CA ARG A 72 -17.204 -3.691 8.670 1.00 0.00 C ATOM 215 C ARG A 72 -18.644 -4.164 8.826 1.00 0.00 C ATOM 216 O ARG A 72 -19.347 -3.713 9.732 1.00 0.00 O ATOM 217 CB ARG A 72 -17.214 -2.308 7.998 1.00 0.00 C ATOM 218 CG ARG A 72 -15.821 -1.610 8.121 1.00 0.00 C ATOM 219 CD ARG A 72 -15.085 -1.551 6.765 1.00 0.00 C ATOM 220 NE ARG A 72 -14.155 -2.663 6.646 1.00 0.00 N ATOM 221 CZ ARG A 72 -13.027 -2.694 7.345 1.00 0.00 C ATOM 222 NH1 ARG A 72 -12.745 -1.726 8.173 1.00 0.00 N ATOM 223 NH2 ARG A 72 -12.198 -3.691 7.202 1.00 0.00 N ATOM 0 H ARG A 72 -16.309 -4.378 6.899 1.00 0.00 H new ATOM 0 HA ARG A 72 -16.734 -3.622 9.651 1.00 0.00 H new ATOM 0 HB2 ARG A 72 -17.479 -2.414 6.946 1.00 0.00 H new ATOM 0 HB3 ARG A 72 -17.979 -1.683 8.458 1.00 0.00 H new ATOM 0 HG2 ARG A 72 -15.954 -0.599 8.506 1.00 0.00 H new ATOM 0 HG3 ARG A 72 -15.208 -2.148 8.844 1.00 0.00 H new ATOM 0 HD2 ARG A 72 -15.808 -1.584 5.950 1.00 0.00 H new ATOM 0 HD3 ARG A 72 -14.547 -0.607 6.676 1.00 0.00 H new ATOM 0 HE ARG A 72 -14.374 -3.433 6.014 1.00 0.00 H new ATOM 0 HH11 ARG A 72 -13.391 -0.945 8.284 1.00 0.00 H new ATOM 0 HH12 ARG A 72 -11.878 -1.750 8.710 1.00 0.00 H new ATOM 0 HH21 ARG A 72 -12.417 -4.447 6.553 1.00 0.00 H new ATOM 0 HH22 ARG A 72 -11.331 -3.715 7.739 1.00 0.00 H new ATOM 237 N LEU A 73 -19.105 -5.044 7.925 1.00 0.00 N ATOM 238 CA LEU A 73 -20.493 -5.519 7.985 1.00 0.00 C ATOM 239 C LEU A 73 -20.573 -6.984 8.406 1.00 0.00 C ATOM 240 O LEU A 73 -21.623 -7.441 8.858 1.00 0.00 O ATOM 241 CB LEU A 73 -21.169 -5.363 6.617 1.00 0.00 C ATOM 242 CG LEU A 73 -20.823 -3.997 6.014 1.00 0.00 C ATOM 243 CD1 LEU A 73 -21.528 -3.845 4.664 1.00 0.00 C ATOM 244 CD2 LEU A 73 -21.288 -2.882 6.959 1.00 0.00 C ATOM 0 H LEU A 73 -18.551 -5.433 7.163 1.00 0.00 H new ATOM 0 HA LEU A 73 -21.006 -4.912 8.731 1.00 0.00 H new ATOM 0 HB2 LEU A 73 -20.842 -6.159 5.948 1.00 0.00 H new ATOM 0 HB3 LEU A 73 -22.250 -5.460 6.723 1.00 0.00 H new ATOM 0 HG LEU A 73 -19.744 -3.926 5.875 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -21.283 -2.874 4.233 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -21.197 -4.635 3.990 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -22.606 -3.918 4.806 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -21.040 -1.912 6.527 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -22.367 -2.951 7.101 1.00 0.00 H new ATOM 0 HD23 LEU A 73 -20.788 -2.989 7.922 1.00 0.00 H new ATOM 256 N VAL A 74 -19.476 -7.728 8.239 1.00 0.00 N ATOM 257 CA VAL A 74 -19.472 -9.158 8.596 1.00 0.00 C ATOM 258 C VAL A 74 -18.660 -9.436 9.862 1.00 0.00 C ATOM 259 O VAL A 74 -19.212 -9.874 10.870 1.00 0.00 O ATOM 260 CB VAL A 74 -18.909 -9.979 7.431 1.00 0.00 C ATOM 261 CG1 VAL A 74 -18.772 -11.447 7.846 1.00 0.00 C ATOM 262 CG2 VAL A 74 -19.871 -9.884 6.244 1.00 0.00 C ATOM 0 H VAL A 74 -18.593 -7.377 7.867 1.00 0.00 H new ATOM 0 HA VAL A 74 -20.503 -9.449 8.797 1.00 0.00 H new ATOM 0 HB VAL A 74 -17.929 -9.589 7.155 1.00 0.00 H new ATOM 0 HG11 VAL A 74 -18.371 -12.025 7.013 1.00 0.00 H new ATOM 0 HG12 VAL A 74 -18.097 -11.523 8.698 1.00 0.00 H new ATOM 0 HG13 VAL A 74 -19.750 -11.840 8.122 1.00 0.00 H new ATOM 0 HG21 VAL A 74 -19.478 -10.466 5.410 1.00 0.00 H new ATOM 0 HG22 VAL A 74 -20.846 -10.277 6.533 1.00 0.00 H new ATOM 0 HG23 VAL A 74 -19.975 -8.842 5.942 1.00 0.00 H new ATOM 272 N LEU A 75 -17.353 -9.205 9.806 1.00 0.00 N ATOM 273 CA LEU A 75 -16.508 -9.468 10.965 1.00 0.00 C ATOM 274 C LEU A 75 -16.914 -8.580 12.132 1.00 0.00 C ATOM 275 O LEU A 75 -16.941 -9.021 13.280 1.00 0.00 O ATOM 276 CB LEU A 75 -15.035 -9.214 10.628 1.00 0.00 C ATOM 277 CG LEU A 75 -14.546 -10.241 9.593 1.00 0.00 C ATOM 278 CD1 LEU A 75 -13.133 -9.856 9.136 1.00 0.00 C ATOM 279 CD2 LEU A 75 -14.526 -11.659 10.202 1.00 0.00 C ATOM 0 H LEU A 75 -16.863 -8.843 8.988 1.00 0.00 H new ATOM 0 HA LEU A 75 -16.637 -10.514 11.244 1.00 0.00 H new ATOM 0 HB2 LEU A 75 -14.912 -8.204 10.236 1.00 0.00 H new ATOM 0 HB3 LEU A 75 -14.430 -9.281 11.532 1.00 0.00 H new ATOM 0 HG LEU A 75 -15.227 -10.241 8.742 1.00 0.00 H new ATOM 0 HD11 LEU A 75 -12.778 -10.579 8.402 1.00 0.00 H new ATOM 0 HD12 LEU A 75 -13.154 -8.863 8.687 1.00 0.00 H new ATOM 0 HD13 LEU A 75 -12.461 -9.852 9.995 1.00 0.00 H new ATOM 0 HD21 LEU A 75 -14.177 -12.371 9.454 1.00 0.00 H new ATOM 0 HD22 LEU A 75 -13.855 -11.677 11.061 1.00 0.00 H new ATOM 0 HD23 LEU A 75 -15.532 -11.932 10.522 1.00 0.00 H new ATOM 291 N ARG A 76 -17.236 -7.327 11.828 1.00 0.00 N ATOM 292 CA ARG A 76 -17.643 -6.385 12.853 1.00 0.00 C ATOM 293 C ARG A 76 -18.910 -6.871 13.534 1.00 0.00 C ATOM 294 O ARG A 76 -19.026 -6.823 14.747 1.00 0.00 O ATOM 295 CB ARG A 76 -17.883 -5.007 12.231 1.00 0.00 C ATOM 296 CG ARG A 76 -18.215 -3.994 13.332 1.00 0.00 C ATOM 297 CD ARG A 76 -18.435 -2.615 12.709 1.00 0.00 C ATOM 298 NE ARG A 76 -17.202 -2.134 12.095 1.00 0.00 N ATOM 299 CZ ARG A 76 -16.256 -1.540 12.818 1.00 0.00 C ATOM 300 NH1 ARG A 76 -16.424 -1.377 14.102 1.00 0.00 N ATOM 301 NH2 ARG A 76 -15.164 -1.119 12.243 1.00 0.00 N ATOM 0 H ARG A 76 -17.222 -6.945 10.882 1.00 0.00 H new ATOM 0 HA ARG A 76 -16.849 -6.307 13.596 1.00 0.00 H new ATOM 0 HB2 ARG A 76 -16.997 -4.686 11.683 1.00 0.00 H new ATOM 0 HB3 ARG A 76 -18.701 -5.059 11.513 1.00 0.00 H new ATOM 0 HG2 ARG A 76 -19.109 -4.308 13.871 1.00 0.00 H new ATOM 0 HG3 ARG A 76 -17.403 -3.951 14.058 1.00 0.00 H new ATOM 0 HD2 ARG A 76 -19.225 -2.669 11.960 1.00 0.00 H new ATOM 0 HD3 ARG A 76 -18.767 -1.912 13.473 1.00 0.00 H new ATOM 0 HE ARG A 76 -17.062 -2.255 11.092 1.00 0.00 H new ATOM 0 HH11 ARG A 76 -17.280 -1.705 14.550 1.00 0.00 H new ATOM 0 HH12 ARG A 76 -15.700 -0.922 14.657 1.00 0.00 H new ATOM 0 HH21 ARG A 76 -15.035 -1.245 11.239 1.00 0.00 H new ATOM 0 HH22 ARG A 76 -14.439 -0.664 12.797 1.00 0.00 H new ATOM 315 N CYS A 77 -19.867 -7.334 12.745 1.00 0.00 N ATOM 316 CA CYS A 77 -21.122 -7.817 13.306 1.00 0.00 C ATOM 317 C CYS A 77 -20.905 -9.051 14.179 1.00 0.00 C ATOM 318 O CYS A 77 -21.517 -9.185 15.238 1.00 0.00 O ATOM 319 CB CYS A 77 -22.100 -8.153 12.181 1.00 0.00 C ATOM 320 SG CYS A 77 -22.648 -6.624 11.380 1.00 0.00 S ATOM 0 H CYS A 77 -19.803 -7.386 11.728 1.00 0.00 H new ATOM 0 HA CYS A 77 -21.535 -7.025 13.931 1.00 0.00 H new ATOM 0 HB2 CYS A 77 -21.621 -8.807 11.452 1.00 0.00 H new ATOM 0 HB3 CYS A 77 -22.958 -8.695 12.580 1.00 0.00 H new ATOM 0 HG CYS A 77 -22.301 -6.642 10.127 1.00 0.00 H new ATOM 326 N SER A 78 -20.052 -9.961 13.720 1.00 0.00 N ATOM 327 CA SER A 78 -19.796 -11.190 14.465 1.00 0.00 C ATOM 328 C SER A 78 -19.011 -10.941 15.752 1.00 0.00 C ATOM 329 O SER A 78 -19.306 -11.539 16.786 1.00 0.00 O ATOM 330 CB SER A 78 -19.028 -12.174 13.586 1.00 0.00 C ATOM 331 OG SER A 78 -17.763 -11.617 13.251 1.00 0.00 O ATOM 0 H SER A 78 -19.532 -9.874 12.847 1.00 0.00 H new ATOM 0 HA SER A 78 -20.764 -11.605 14.746 1.00 0.00 H new ATOM 0 HB2 SER A 78 -18.894 -13.120 14.111 1.00 0.00 H new ATOM 0 HB3 SER A 78 -19.595 -12.389 12.680 1.00 0.00 H new ATOM 0 HG SER A 78 -17.828 -10.639 13.243 1.00 0.00 H new ATOM 337 N ILE A 79 -18.010 -10.066 15.690 1.00 0.00 N ATOM 338 CA ILE A 79 -17.197 -9.767 16.874 1.00 0.00 C ATOM 339 C ILE A 79 -17.782 -8.585 17.633 1.00 0.00 C ATOM 340 O ILE A 79 -17.685 -8.507 18.858 1.00 0.00 O ATOM 341 CB ILE A 79 -15.745 -9.462 16.459 1.00 0.00 C ATOM 342 CG1 ILE A 79 -14.826 -9.549 17.686 1.00 0.00 C ATOM 343 CG2 ILE A 79 -15.647 -8.056 15.848 1.00 0.00 C ATOM 344 CD1 ILE A 79 -13.366 -9.481 17.234 1.00 0.00 C ATOM 0 H ILE A 79 -17.742 -9.557 14.848 1.00 0.00 H new ATOM 0 HA ILE A 79 -17.201 -10.639 17.528 1.00 0.00 H new ATOM 0 HB ILE A 79 -15.434 -10.195 15.715 1.00 0.00 H new ATOM 0 HG12 ILE A 79 -15.043 -8.733 18.375 1.00 0.00 H new ATOM 0 HG13 ILE A 79 -15.008 -10.479 18.225 1.00 0.00 H new ATOM 0 HG21 ILE A 79 -14.615 -7.856 15.560 1.00 0.00 H new ATOM 0 HG22 ILE A 79 -16.288 -7.996 14.968 1.00 0.00 H new ATOM 0 HG23 ILE A 79 -15.969 -7.317 16.582 1.00 0.00 H new ATOM 0 HD11 ILE A 79 -12.712 -9.543 18.104 1.00 0.00 H new ATOM 0 HD12 ILE A 79 -13.154 -10.312 16.562 1.00 0.00 H new ATOM 0 HD13 ILE A 79 -13.190 -8.540 16.714 1.00 0.00 H new ATOM 356 N ASP A 80 -18.383 -7.665 16.886 1.00 0.00 N ATOM 357 CA ASP A 80 -18.986 -6.470 17.479 1.00 0.00 C ATOM 358 C ASP A 80 -18.133 -5.940 18.631 1.00 0.00 C ATOM 359 O ASP A 80 -18.464 -6.232 19.769 1.00 0.00 O ATOM 360 CB ASP A 80 -20.391 -6.789 17.987 1.00 0.00 C ATOM 361 CG ASP A 80 -21.029 -5.536 18.579 1.00 0.00 C ATOM 362 OD1 ASP A 80 -20.348 -4.528 18.655 1.00 0.00 O ATOM 363 OD2 ASP A 80 -22.190 -5.605 18.949 1.00 0.00 O ATOM 364 OXT ASP A 80 -17.165 -5.250 18.358 1.00 0.00 O ATOM 0 H ASP A 80 -18.467 -7.721 15.871 1.00 0.00 H new ATOM 0 HA ASP A 80 -19.043 -5.702 16.708 1.00 0.00 H new ATOM 0 HB2 ASP A 80 -21.005 -7.168 17.170 1.00 0.00 H new ATOM 0 HB3 ASP A 80 -20.344 -7.574 18.741 1.00 0.00 H new TER 369 ASP A 80