USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=5 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 Set 1.1: A 78 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 79 MET CE :methyl 142:sc= -0.124 (180deg=-0.843) USER MOD Single : A 60 THR OG1 : rot 180:sc= 0 USER MOD Single : A 65 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 68 GLN : amide:sc= 0 X(o=0,f=-0.025) USER MOD Single : A 71 CYS SG : rot 180:sc= -0.0269 USER MOD Single : A 77 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 59 -0.232 -11.320 3.709 1.00 0.00 N ATOM 2 CA ASP A 59 -0.167 -9.995 4.387 1.00 0.00 C ATOM 3 C ASP A 59 -0.036 -8.896 3.336 1.00 0.00 C ATOM 4 O ASP A 59 -1.011 -8.538 2.675 1.00 0.00 O ATOM 5 CB ASP A 59 1.039 -9.963 5.330 1.00 0.00 C ATOM 6 CG ASP A 59 2.267 -10.535 4.628 1.00 0.00 C ATOM 7 OD1 ASP A 59 2.148 -11.593 4.034 1.00 0.00 O ATOM 8 OD2 ASP A 59 3.309 -9.904 4.696 1.00 0.00 O ATOM 0 HA ASP A 59 -1.076 -9.832 4.965 1.00 0.00 H new ATOM 0 HB2 ASP A 59 1.236 -8.939 5.647 1.00 0.00 H new ATOM 0 HB3 ASP A 59 0.823 -10.539 6.229 1.00 0.00 H new ATOM 15 N THR A 60 1.174 -8.365 3.186 1.00 0.00 N ATOM 16 CA THR A 60 1.423 -7.308 2.213 1.00 0.00 C ATOM 17 C THR A 60 1.671 -7.908 0.833 1.00 0.00 C ATOM 18 O THR A 60 1.658 -7.200 -0.174 1.00 0.00 O ATOM 19 CB THR A 60 2.638 -6.482 2.639 1.00 0.00 C ATOM 20 OG1 THR A 60 3.787 -7.318 2.675 1.00 0.00 O ATOM 21 CG2 THR A 60 2.392 -5.888 4.025 1.00 0.00 C ATOM 0 H THR A 60 1.993 -8.648 3.723 1.00 0.00 H new ATOM 0 HA THR A 60 0.546 -6.663 2.167 1.00 0.00 H new ATOM 0 HB THR A 60 2.798 -5.674 1.925 1.00 0.00 H new ATOM 0 HG1 THR A 60 4.567 -6.790 2.946 1.00 0.00 H new ATOM 0 HG21 THR A 60 3.258 -5.300 4.328 1.00 0.00 H new ATOM 0 HG22 THR A 60 1.511 -5.247 3.995 1.00 0.00 H new ATOM 0 HG23 THR A 60 2.231 -6.693 4.742 1.00 0.00 H new ATOM 29 N LEU A 61 1.894 -9.218 0.794 1.00 0.00 N ATOM 30 CA LEU A 61 2.137 -9.900 -0.471 1.00 0.00 C ATOM 31 C LEU A 61 0.904 -9.785 -1.360 1.00 0.00 C ATOM 32 O LEU A 61 1.007 -9.476 -2.547 1.00 0.00 O ATOM 33 CB LEU A 61 2.466 -11.374 -0.212 1.00 0.00 C ATOM 34 CG LEU A 61 2.711 -12.116 -1.538 1.00 0.00 C ATOM 35 CD1 LEU A 61 3.895 -11.483 -2.291 1.00 0.00 C ATOM 36 CD2 LEU A 61 3.022 -13.585 -1.233 1.00 0.00 C ATOM 0 H LEU A 61 1.911 -9.823 1.615 1.00 0.00 H new ATOM 0 HA LEU A 61 2.983 -9.434 -0.976 1.00 0.00 H new ATOM 0 HB2 LEU A 61 3.350 -11.449 0.421 1.00 0.00 H new ATOM 0 HB3 LEU A 61 1.645 -11.846 0.329 1.00 0.00 H new ATOM 0 HG LEU A 61 1.821 -12.044 -2.163 1.00 0.00 H new ATOM 0 HD11 LEU A 61 4.058 -12.017 -3.227 1.00 0.00 H new ATOM 0 HD12 LEU A 61 3.674 -10.437 -2.504 1.00 0.00 H new ATOM 0 HD13 LEU A 61 4.793 -11.546 -1.676 1.00 0.00 H new ATOM 0 HD21 LEU A 61 3.197 -14.121 -2.166 1.00 0.00 H new ATOM 0 HD22 LEU A 61 3.912 -13.646 -0.606 1.00 0.00 H new ATOM 0 HD23 LEU A 61 2.178 -14.034 -0.709 1.00 0.00 H new ATOM 48 N LEU A 62 -0.264 -10.024 -0.774 1.00 0.00 N ATOM 49 CA LEU A 62 -1.511 -9.929 -1.520 1.00 0.00 C ATOM 50 C LEU A 62 -1.726 -8.495 -1.981 1.00 0.00 C ATOM 51 O LEU A 62 -2.056 -8.244 -3.140 1.00 0.00 O ATOM 52 CB LEU A 62 -2.675 -10.360 -0.632 1.00 0.00 C ATOM 53 CG LEU A 62 -4.002 -10.264 -1.402 1.00 0.00 C ATOM 54 CD1 LEU A 62 -3.982 -11.208 -2.617 1.00 0.00 C ATOM 55 CD2 LEU A 62 -5.146 -10.651 -0.459 1.00 0.00 C ATOM 0 H LEU A 62 -0.372 -10.283 0.207 1.00 0.00 H new ATOM 0 HA LEU A 62 -1.459 -10.583 -2.390 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -2.520 -11.383 -0.289 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -2.716 -9.729 0.256 1.00 0.00 H new ATOM 0 HG LEU A 62 -4.144 -9.245 -1.761 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -4.928 -11.130 -3.154 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -3.164 -10.929 -3.281 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -3.840 -12.234 -2.278 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -6.094 -10.587 -0.992 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -4.996 -11.671 -0.105 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -5.162 -9.970 0.392 1.00 0.00 H new ATOM 67 N GLY A 63 -1.527 -7.557 -1.062 1.00 0.00 N ATOM 68 CA GLY A 63 -1.692 -6.149 -1.379 1.00 0.00 C ATOM 69 C GLY A 63 -0.700 -5.763 -2.458 1.00 0.00 C ATOM 70 O GLY A 63 -0.874 -4.768 -3.161 1.00 0.00 O ATOM 0 H GLY A 63 -1.253 -7.747 -0.098 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -2.710 -5.957 -1.718 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -1.533 -5.542 -0.488 1.00 0.00 H new ATOM 74 N ARG A 64 0.347 -6.571 -2.585 1.00 0.00 N ATOM 75 CA ARG A 64 1.377 -6.328 -3.584 1.00 0.00 C ATOM 76 C ARG A 64 1.032 -7.051 -4.884 1.00 0.00 C ATOM 77 O ARG A 64 1.921 -7.474 -5.621 1.00 0.00 O ATOM 78 CB ARG A 64 2.740 -6.813 -3.063 1.00 0.00 C ATOM 79 CG ARG A 64 3.319 -5.806 -2.049 1.00 0.00 C ATOM 80 CD ARG A 64 4.070 -4.679 -2.773 1.00 0.00 C ATOM 81 NE ARG A 64 5.252 -5.209 -3.442 1.00 0.00 N ATOM 82 CZ ARG A 64 5.990 -4.447 -4.242 1.00 0.00 C ATOM 83 NH1 ARG A 64 5.660 -3.199 -4.440 1.00 0.00 N ATOM 84 NH2 ARG A 64 7.044 -4.943 -4.827 1.00 0.00 N ATOM 0 H ARG A 64 0.503 -7.398 -2.009 1.00 0.00 H new ATOM 0 HA ARG A 64 1.430 -5.257 -3.779 1.00 0.00 H new ATOM 0 HB2 ARG A 64 2.629 -7.790 -2.592 1.00 0.00 H new ATOM 0 HB3 ARG A 64 3.431 -6.937 -3.896 1.00 0.00 H new ATOM 0 HG2 ARG A 64 2.514 -5.385 -1.447 1.00 0.00 H new ATOM 0 HG3 ARG A 64 3.995 -6.319 -1.365 1.00 0.00 H new ATOM 0 HD2 ARG A 64 3.413 -4.204 -3.502 1.00 0.00 H new ATOM 0 HD3 ARG A 64 4.362 -3.909 -2.058 1.00 0.00 H new ATOM 0 HE ARG A 64 5.517 -6.183 -3.293 1.00 0.00 H new ATOM 0 HH11 ARG A 64 4.836 -2.810 -3.981 1.00 0.00 H new ATOM 0 HH12 ARG A 64 6.226 -2.613 -5.054 1.00 0.00 H new ATOM 0 HH21 ARG A 64 7.303 -5.917 -4.671 1.00 0.00 H new ATOM 0 HH22 ARG A 64 7.610 -4.357 -5.441 1.00 0.00 H new ATOM 98 N MET A 65 -0.268 -7.193 -5.163 1.00 0.00 N ATOM 99 CA MET A 65 -0.705 -7.871 -6.385 1.00 0.00 C ATOM 100 C MET A 65 -2.058 -7.332 -6.846 1.00 0.00 C ATOM 101 O MET A 65 -2.167 -6.767 -7.933 1.00 0.00 O ATOM 102 CB MET A 65 -0.807 -9.381 -6.131 1.00 0.00 C ATOM 103 CG MET A 65 -0.776 -10.139 -7.463 1.00 0.00 C ATOM 104 SD MET A 65 0.877 -10.019 -8.190 1.00 0.00 S ATOM 105 CE MET A 65 0.494 -10.823 -9.765 1.00 0.00 C ATOM 0 H MET A 65 -1.024 -6.853 -4.569 1.00 0.00 H new ATOM 0 HA MET A 65 0.029 -7.682 -7.169 1.00 0.00 H new ATOM 0 HB2 MET A 65 0.017 -9.708 -5.497 1.00 0.00 H new ATOM 0 HB3 MET A 65 -1.729 -9.607 -5.596 1.00 0.00 H new ATOM 0 HG2 MET A 65 -1.040 -11.185 -7.304 1.00 0.00 H new ATOM 0 HG3 MET A 65 -1.516 -9.724 -8.147 1.00 0.00 H new ATOM 0 HE1 MET A 65 1.391 -10.858 -10.383 1.00 0.00 H new ATOM 0 HE2 MET A 65 0.142 -11.838 -9.579 1.00 0.00 H new ATOM 0 HE3 MET A 65 -0.282 -10.259 -10.282 1.00 0.00 H new ATOM 115 N LEU A 66 -3.086 -7.499 -6.017 1.00 0.00 N ATOM 116 CA LEU A 66 -4.429 -7.013 -6.354 1.00 0.00 C ATOM 117 C LEU A 66 -5.007 -6.211 -5.194 1.00 0.00 C ATOM 118 O LEU A 66 -6.051 -6.563 -4.644 1.00 0.00 O ATOM 119 CB LEU A 66 -5.345 -8.202 -6.659 1.00 0.00 C ATOM 120 CG LEU A 66 -4.782 -9.010 -7.840 1.00 0.00 C ATOM 121 CD1 LEU A 66 -5.600 -10.294 -8.008 1.00 0.00 C ATOM 122 CD2 LEU A 66 -4.854 -8.182 -9.136 1.00 0.00 C ATOM 0 H LEU A 66 -3.019 -7.964 -5.112 1.00 0.00 H new ATOM 0 HA LEU A 66 -4.360 -6.369 -7.231 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -5.431 -8.840 -5.779 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -6.348 -7.848 -6.896 1.00 0.00 H new ATOM 0 HG LEU A 66 -3.740 -9.258 -7.638 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -5.205 -10.870 -8.844 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -5.537 -10.888 -7.096 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -6.642 -10.039 -8.203 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -4.452 -8.766 -9.964 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -5.892 -7.923 -9.345 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -4.269 -7.270 -9.018 1.00 0.00 H new ATOM 134 N PRO A 67 -4.351 -5.143 -4.819 1.00 0.00 N ATOM 135 CA PRO A 67 -4.813 -4.270 -3.705 1.00 0.00 C ATOM 136 C PRO A 67 -6.037 -3.440 -4.090 1.00 0.00 C ATOM 137 O PRO A 67 -6.782 -2.975 -3.228 1.00 0.00 O ATOM 138 CB PRO A 67 -3.597 -3.379 -3.418 1.00 0.00 C ATOM 139 CG PRO A 67 -2.878 -3.295 -4.728 1.00 0.00 C ATOM 140 CD PRO A 67 -3.095 -4.648 -5.415 1.00 0.00 C ATOM 0 HA PRO A 67 -5.135 -4.844 -2.836 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -3.901 -2.393 -3.068 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -2.963 -3.810 -2.644 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -3.270 -2.481 -5.337 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -1.816 -3.099 -4.579 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -3.180 -4.539 -6.496 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -2.266 -5.330 -5.227 1.00 0.00 H new ATOM 148 N GLN A 68 -6.236 -3.255 -5.393 1.00 0.00 N ATOM 149 CA GLN A 68 -7.371 -2.477 -5.892 1.00 0.00 C ATOM 150 C GLN A 68 -8.389 -3.397 -6.546 1.00 0.00 C ATOM 151 O GLN A 68 -8.938 -3.086 -7.603 1.00 0.00 O ATOM 152 CB GLN A 68 -6.899 -1.441 -6.906 1.00 0.00 C ATOM 153 CG GLN A 68 -5.911 -0.483 -6.238 1.00 0.00 C ATOM 154 CD GLN A 68 -5.467 0.585 -7.233 1.00 0.00 C ATOM 155 OE1 GLN A 68 -6.300 1.299 -7.790 1.00 0.00 O ATOM 156 NE2 GLN A 68 -4.197 0.738 -7.488 1.00 0.00 N ATOM 0 H GLN A 68 -5.629 -3.631 -6.122 1.00 0.00 H new ATOM 0 HA GLN A 68 -7.835 -1.966 -5.049 1.00 0.00 H new ATOM 0 HB2 GLN A 68 -6.425 -1.936 -7.753 1.00 0.00 H new ATOM 0 HB3 GLN A 68 -7.751 -0.886 -7.298 1.00 0.00 H new ATOM 0 HG2 GLN A 68 -6.376 -0.014 -5.371 1.00 0.00 H new ATOM 0 HG3 GLN A 68 -5.045 -1.036 -5.874 1.00 0.00 H new ATOM 0 HE21 GLN A 68 -3.509 0.145 -7.025 1.00 0.00 H new ATOM 0 HE22 GLN A 68 -3.892 1.451 -8.151 1.00 0.00 H new ATOM 165 N LEU A 69 -8.636 -4.532 -5.909 1.00 0.00 N ATOM 166 CA LEU A 69 -9.589 -5.497 -6.433 1.00 0.00 C ATOM 167 C LEU A 69 -9.880 -6.571 -5.388 1.00 0.00 C ATOM 168 O LEU A 69 -10.982 -6.622 -4.842 1.00 0.00 O ATOM 169 CB LEU A 69 -9.035 -6.139 -7.720 1.00 0.00 C ATOM 170 CG LEU A 69 -10.182 -6.563 -8.648 1.00 0.00 C ATOM 171 CD1 LEU A 69 -9.604 -7.055 -9.978 1.00 0.00 C ATOM 172 CD2 LEU A 69 -10.985 -7.690 -7.992 1.00 0.00 C ATOM 0 H LEU A 69 -8.192 -4.806 -5.033 1.00 0.00 H new ATOM 0 HA LEU A 69 -10.520 -4.982 -6.670 1.00 0.00 H new ATOM 0 HB2 LEU A 69 -8.385 -5.432 -8.235 1.00 0.00 H new ATOM 0 HB3 LEU A 69 -8.425 -7.006 -7.467 1.00 0.00 H new ATOM 0 HG LEU A 69 -10.837 -5.711 -8.827 1.00 0.00 H new ATOM 0 HD11 LEU A 69 -10.417 -7.357 -10.639 1.00 0.00 H new ATOM 0 HD12 LEU A 69 -9.035 -6.252 -10.446 1.00 0.00 H new ATOM 0 HD13 LEU A 69 -8.949 -7.907 -9.797 1.00 0.00 H new ATOM 0 HD21 LEU A 69 -11.799 -7.989 -8.653 1.00 0.00 H new ATOM 0 HD22 LEU A 69 -10.332 -8.544 -7.810 1.00 0.00 H new ATOM 0 HD23 LEU A 69 -11.396 -7.340 -7.045 1.00 0.00 H new ATOM 184 N VAL A 70 -8.899 -7.418 -5.091 1.00 0.00 N ATOM 185 CA VAL A 70 -9.119 -8.450 -4.088 1.00 0.00 C ATOM 186 C VAL A 70 -9.337 -7.797 -2.731 1.00 0.00 C ATOM 187 O VAL A 70 -10.315 -8.076 -2.039 1.00 0.00 O ATOM 188 CB VAL A 70 -7.920 -9.395 -4.024 1.00 0.00 C ATOM 189 CG1 VAL A 70 -8.086 -10.350 -2.839 1.00 0.00 C ATOM 190 CG2 VAL A 70 -7.846 -10.202 -5.321 1.00 0.00 C ATOM 0 H VAL A 70 -7.972 -7.412 -5.516 1.00 0.00 H new ATOM 0 HA VAL A 70 -10.002 -9.029 -4.361 1.00 0.00 H new ATOM 0 HB VAL A 70 -7.004 -8.817 -3.898 1.00 0.00 H new ATOM 0 HG11 VAL A 70 -7.231 -11.024 -2.793 1.00 0.00 H new ATOM 0 HG12 VAL A 70 -8.146 -9.776 -1.914 1.00 0.00 H new ATOM 0 HG13 VAL A 70 -9.000 -10.931 -2.965 1.00 0.00 H new ATOM 0 HG21 VAL A 70 -6.992 -10.878 -5.281 1.00 0.00 H new ATOM 0 HG22 VAL A 70 -8.762 -10.781 -5.442 1.00 0.00 H new ATOM 0 HG23 VAL A 70 -7.732 -9.523 -6.166 1.00 0.00 H new ATOM 200 N CYS A 71 -8.426 -6.899 -2.377 1.00 0.00 N ATOM 201 CA CYS A 71 -8.528 -6.177 -1.124 1.00 0.00 C ATOM 202 C CYS A 71 -9.728 -5.255 -1.182 1.00 0.00 C ATOM 203 O CYS A 71 -10.443 -5.077 -0.201 1.00 0.00 O ATOM 204 CB CYS A 71 -7.267 -5.356 -0.875 1.00 0.00 C ATOM 205 SG CYS A 71 -5.886 -6.471 -0.531 1.00 0.00 S ATOM 0 H CYS A 71 -7.612 -6.657 -2.941 1.00 0.00 H new ATOM 0 HA CYS A 71 -8.643 -6.892 -0.309 1.00 0.00 H new ATOM 0 HB2 CYS A 71 -7.043 -4.739 -1.745 1.00 0.00 H new ATOM 0 HB3 CYS A 71 -7.420 -4.679 -0.035 1.00 0.00 H new ATOM 0 HG CYS A 71 -4.808 -5.775 -0.320 1.00 0.00 H new ATOM 211 N ARG A 72 -9.937 -4.656 -2.349 1.00 0.00 N ATOM 212 CA ARG A 72 -11.046 -3.739 -2.523 1.00 0.00 C ATOM 213 C ARG A 72 -12.366 -4.457 -2.258 1.00 0.00 C ATOM 214 O ARG A 72 -13.204 -3.974 -1.501 1.00 0.00 O ATOM 215 CB ARG A 72 -11.036 -3.172 -3.948 1.00 0.00 C ATOM 216 CG ARG A 72 -12.161 -2.135 -4.125 1.00 0.00 C ATOM 217 CD ARG A 72 -11.895 -0.894 -3.256 1.00 0.00 C ATOM 218 NE ARG A 72 -12.419 -1.090 -1.907 1.00 0.00 N ATOM 219 CZ ARG A 72 -12.316 -0.137 -0.987 1.00 0.00 C ATOM 220 NH1 ARG A 72 -11.754 1.001 -1.289 1.00 0.00 N ATOM 221 NH2 ARG A 72 -12.778 -0.339 0.218 1.00 0.00 N ATOM 0 H ARG A 72 -9.357 -4.790 -3.178 1.00 0.00 H new ATOM 0 HA ARG A 72 -10.941 -2.919 -1.813 1.00 0.00 H new ATOM 0 HB2 ARG A 72 -10.071 -2.709 -4.154 1.00 0.00 H new ATOM 0 HB3 ARG A 72 -11.162 -3.980 -4.668 1.00 0.00 H new ATOM 0 HG2 ARG A 72 -12.233 -1.843 -5.173 1.00 0.00 H new ATOM 0 HG3 ARG A 72 -13.118 -2.579 -3.852 1.00 0.00 H new ATOM 0 HD2 ARG A 72 -10.824 -0.698 -3.211 1.00 0.00 H new ATOM 0 HD3 ARG A 72 -12.361 -0.019 -3.709 1.00 0.00 H new ATOM 0 HE ARG A 72 -12.871 -1.972 -1.667 1.00 0.00 H new ATOM 0 HH11 ARG A 72 -11.394 1.158 -2.230 1.00 0.00 H new ATOM 0 HH12 ARG A 72 -11.674 1.733 -0.584 1.00 0.00 H new ATOM 0 HH21 ARG A 72 -13.218 -1.229 0.453 1.00 0.00 H new ATOM 0 HH22 ARG A 72 -12.699 0.393 0.924 1.00 0.00 H new ATOM 235 N LEU A 73 -12.536 -5.618 -2.876 1.00 0.00 N ATOM 236 CA LEU A 73 -13.754 -6.398 -2.689 1.00 0.00 C ATOM 237 C LEU A 73 -13.848 -6.903 -1.254 1.00 0.00 C ATOM 238 O LEU A 73 -14.902 -6.831 -0.623 1.00 0.00 O ATOM 239 CB LEU A 73 -13.766 -7.578 -3.664 1.00 0.00 C ATOM 240 CG LEU A 73 -15.038 -8.417 -3.476 1.00 0.00 C ATOM 241 CD1 LEU A 73 -16.291 -7.557 -3.719 1.00 0.00 C ATOM 242 CD2 LEU A 73 -15.010 -9.564 -4.481 1.00 0.00 C ATOM 0 H LEU A 73 -11.853 -6.039 -3.506 1.00 0.00 H new ATOM 0 HA LEU A 73 -14.615 -5.760 -2.887 1.00 0.00 H new ATOM 0 HB2 LEU A 73 -13.713 -7.211 -4.689 1.00 0.00 H new ATOM 0 HB3 LEU A 73 -12.886 -8.200 -3.502 1.00 0.00 H new ATOM 0 HG LEU A 73 -15.074 -8.801 -2.456 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -17.184 -8.167 -3.582 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -16.306 -6.728 -3.012 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -16.272 -7.166 -4.736 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -15.906 -10.173 -4.363 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -14.976 -9.160 -5.493 1.00 0.00 H new ATOM 0 HD23 LEU A 73 -14.128 -10.180 -4.306 1.00 0.00 H new ATOM 254 N VAL A 74 -12.734 -7.427 -0.759 1.00 0.00 N ATOM 255 CA VAL A 74 -12.676 -7.964 0.594 1.00 0.00 C ATOM 256 C VAL A 74 -12.911 -6.881 1.645 1.00 0.00 C ATOM 257 O VAL A 74 -13.701 -7.071 2.570 1.00 0.00 O ATOM 258 CB VAL A 74 -11.311 -8.625 0.809 1.00 0.00 C ATOM 259 CG1 VAL A 74 -11.126 -8.973 2.293 1.00 0.00 C ATOM 260 CG2 VAL A 74 -11.238 -9.912 -0.021 1.00 0.00 C ATOM 0 H VAL A 74 -11.857 -7.492 -1.276 1.00 0.00 H new ATOM 0 HA VAL A 74 -13.471 -8.701 0.708 1.00 0.00 H new ATOM 0 HB VAL A 74 -10.525 -7.936 0.500 1.00 0.00 H new ATOM 0 HG11 VAL A 74 -10.153 -9.443 2.438 1.00 0.00 H new ATOM 0 HG12 VAL A 74 -11.182 -8.063 2.890 1.00 0.00 H new ATOM 0 HG13 VAL A 74 -11.911 -9.661 2.606 1.00 0.00 H new ATOM 0 HG21 VAL A 74 -10.268 -10.387 0.128 1.00 0.00 H new ATOM 0 HG22 VAL A 74 -12.028 -10.594 0.294 1.00 0.00 H new ATOM 0 HG23 VAL A 74 -11.366 -9.672 -1.077 1.00 0.00 H new ATOM 270 N LEU A 75 -12.225 -5.749 1.511 1.00 0.00 N ATOM 271 CA LEU A 75 -12.395 -4.673 2.479 1.00 0.00 C ATOM 272 C LEU A 75 -13.834 -4.179 2.459 1.00 0.00 C ATOM 273 O LEU A 75 -14.445 -3.975 3.508 1.00 0.00 O ATOM 274 CB LEU A 75 -11.442 -3.515 2.164 1.00 0.00 C ATOM 275 CG LEU A 75 -9.992 -3.918 2.484 1.00 0.00 C ATOM 276 CD1 LEU A 75 -9.044 -2.858 1.915 1.00 0.00 C ATOM 277 CD2 LEU A 75 -9.783 -4.032 4.010 1.00 0.00 C ATOM 0 H LEU A 75 -11.562 -5.556 0.760 1.00 0.00 H new ATOM 0 HA LEU A 75 -12.162 -5.058 3.472 1.00 0.00 H new ATOM 0 HB2 LEU A 75 -11.527 -3.240 1.113 1.00 0.00 H new ATOM 0 HB3 LEU A 75 -11.720 -2.637 2.747 1.00 0.00 H new ATOM 0 HG LEU A 75 -9.785 -4.889 2.033 1.00 0.00 H new ATOM 0 HD11 LEU A 75 -8.013 -3.135 2.137 1.00 0.00 H new ATOM 0 HD12 LEU A 75 -9.178 -2.792 0.835 1.00 0.00 H new ATOM 0 HD13 LEU A 75 -9.265 -1.891 2.367 1.00 0.00 H new ATOM 0 HD21 LEU A 75 -8.751 -4.318 4.216 1.00 0.00 H new ATOM 0 HD22 LEU A 75 -9.993 -3.071 4.479 1.00 0.00 H new ATOM 0 HD23 LEU A 75 -10.456 -4.788 4.414 1.00 0.00 H new ATOM 289 N ARG A 76 -14.379 -4.015 1.261 1.00 0.00 N ATOM 290 CA ARG A 76 -15.758 -3.578 1.124 1.00 0.00 C ATOM 291 C ARG A 76 -16.706 -4.621 1.704 1.00 0.00 C ATOM 292 O ARG A 76 -17.697 -4.286 2.353 1.00 0.00 O ATOM 293 CB ARG A 76 -16.091 -3.321 -0.346 1.00 0.00 C ATOM 294 CG ARG A 76 -15.385 -2.047 -0.814 1.00 0.00 C ATOM 295 CD ARG A 76 -15.640 -1.842 -2.310 1.00 0.00 C ATOM 296 NE ARG A 76 -15.005 -0.611 -2.766 1.00 0.00 N ATOM 297 CZ ARG A 76 -15.075 -0.233 -4.038 1.00 0.00 C ATOM 298 NH1 ARG A 76 -15.719 -0.969 -4.904 1.00 0.00 N ATOM 299 NH2 ARG A 76 -14.499 0.872 -4.424 1.00 0.00 N ATOM 0 H ARG A 76 -13.892 -4.177 0.380 1.00 0.00 H new ATOM 0 HA ARG A 76 -15.882 -2.648 1.678 1.00 0.00 H new ATOM 0 HB2 ARG A 76 -15.776 -4.169 -0.955 1.00 0.00 H new ATOM 0 HB3 ARG A 76 -17.169 -3.220 -0.473 1.00 0.00 H new ATOM 0 HG2 ARG A 76 -15.750 -1.188 -0.251 1.00 0.00 H new ATOM 0 HG3 ARG A 76 -14.314 -2.121 -0.623 1.00 0.00 H new ATOM 0 HD2 ARG A 76 -15.250 -2.691 -2.872 1.00 0.00 H new ATOM 0 HD3 ARG A 76 -16.712 -1.799 -2.501 1.00 0.00 H new ATOM 0 HE ARG A 76 -14.499 -0.030 -2.097 1.00 0.00 H new ATOM 0 HH11 ARG A 76 -16.168 -1.834 -4.604 1.00 0.00 H new ATOM 0 HH12 ARG A 76 -15.773 -0.679 -5.880 1.00 0.00 H new ATOM 0 HH21 ARG A 76 -13.994 1.447 -3.749 1.00 0.00 H new ATOM 0 HH22 ARG A 76 -14.553 1.161 -5.401 1.00 0.00 H new ATOM 313 N CYS A 77 -16.392 -5.890 1.461 1.00 0.00 N ATOM 314 CA CYS A 77 -17.214 -6.984 1.957 1.00 0.00 C ATOM 315 C CYS A 77 -17.272 -6.970 3.483 1.00 0.00 C ATOM 316 O CYS A 77 -18.346 -7.081 4.074 1.00 0.00 O ATOM 317 CB CYS A 77 -16.642 -8.319 1.477 1.00 0.00 C ATOM 318 SG CYS A 77 -17.690 -9.666 2.073 1.00 0.00 S ATOM 0 H CYS A 77 -15.576 -6.184 0.925 1.00 0.00 H new ATOM 0 HA CYS A 77 -18.225 -6.858 1.570 1.00 0.00 H new ATOM 0 HB2 CYS A 77 -16.592 -8.336 0.388 1.00 0.00 H new ATOM 0 HB3 CYS A 77 -15.624 -8.445 1.845 1.00 0.00 H new ATOM 0 HG CYS A 77 -17.209 -10.803 1.666 1.00 0.00 H new ATOM 324 N SER A 78 -16.109 -6.837 4.112 1.00 0.00 N ATOM 325 CA SER A 78 -16.038 -6.815 5.568 1.00 0.00 C ATOM 326 C SER A 78 -16.829 -5.639 6.132 1.00 0.00 C ATOM 327 O SER A 78 -17.568 -5.785 7.104 1.00 0.00 O ATOM 328 CB SER A 78 -14.579 -6.711 6.017 1.00 0.00 C ATOM 329 OG SER A 78 -14.528 -6.685 7.437 1.00 0.00 O ATOM 0 H SER A 78 -15.209 -6.743 3.641 1.00 0.00 H new ATOM 0 HA SER A 78 -16.472 -7.741 5.945 1.00 0.00 H new ATOM 0 HB2 SER A 78 -14.008 -7.557 5.636 1.00 0.00 H new ATOM 0 HB3 SER A 78 -14.124 -5.809 5.608 1.00 0.00 H new ATOM 0 HG SER A 78 -13.595 -6.620 7.730 1.00 0.00 H new ATOM 335 N MET A 79 -16.665 -4.470 5.515 1.00 0.00 N ATOM 336 CA MET A 79 -17.370 -3.270 5.965 1.00 0.00 C ATOM 337 C MET A 79 -17.549 -2.288 4.813 1.00 0.00 C ATOM 338 O MET A 79 -16.853 -2.369 3.800 1.00 0.00 O ATOM 339 CB MET A 79 -16.587 -2.604 7.100 1.00 0.00 C ATOM 340 CG MET A 79 -15.215 -2.156 6.589 1.00 0.00 C ATOM 341 SD MET A 79 -14.239 -1.496 7.968 1.00 0.00 S ATOM 342 CE MET A 79 -13.914 -3.058 8.826 1.00 0.00 C ATOM 0 H MET A 79 -16.056 -4.328 4.709 1.00 0.00 H new ATOM 0 HA MET A 79 -18.356 -3.561 6.328 1.00 0.00 H new ATOM 0 HB2 MET A 79 -17.141 -1.747 7.482 1.00 0.00 H new ATOM 0 HB3 MET A 79 -16.467 -3.301 7.929 1.00 0.00 H new ATOM 0 HG2 MET A 79 -14.694 -2.997 6.131 1.00 0.00 H new ATOM 0 HG3 MET A 79 -15.334 -1.396 5.817 1.00 0.00 H new ATOM 0 HE1 MET A 79 -12.900 -3.049 9.227 1.00 0.00 H new ATOM 0 HE2 MET A 79 -14.626 -3.180 9.642 1.00 0.00 H new ATOM 0 HE3 MET A 79 -14.020 -3.887 8.126 1.00 0.00 H new ATOM 352 N ASP A 80 -18.485 -1.357 4.974 1.00 0.00 N ATOM 353 CA ASP A 80 -18.753 -0.356 3.942 1.00 0.00 C ATOM 354 C ASP A 80 -19.269 0.935 4.570 1.00 0.00 C ATOM 355 O ASP A 80 -19.301 1.007 5.786 1.00 0.00 O ATOM 356 CB ASP A 80 -19.787 -0.893 2.950 1.00 0.00 C ATOM 357 CG ASP A 80 -21.124 -1.107 3.652 1.00 0.00 C ATOM 358 OD1 ASP A 80 -21.206 -0.812 4.834 1.00 0.00 O ATOM 359 OD2 ASP A 80 -22.047 -1.564 3.000 1.00 0.00 O ATOM 360 OXT ASP A 80 -19.624 1.833 3.824 1.00 0.00 O ATOM 0 H ASP A 80 -19.070 -1.273 5.806 1.00 0.00 H new ATOM 0 HA ASP A 80 -17.822 -0.144 3.416 1.00 0.00 H new ATOM 0 HB2 ASP A 80 -19.909 -0.192 2.124 1.00 0.00 H new ATOM 0 HB3 ASP A 80 -19.438 -1.832 2.521 1.00 0.00 H new TER 365 ASP A 80