USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 225 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 LYS N :NH3+ -171:sc=-0.00444 (180deg=-0.0356) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ -132:sc= 0 (180deg=-0.0164) USER MOD Single : A 175 SER OG : rot -93:sc= 1.02 USER MOD Single : A 183 SER OG : rot 180:sc= 0 USER MOD Single : A 184 CYS SG : rot 180:sc= 0 USER MOD Single : A 186 THR OG1 : rot 83:sc= 0.361 USER MOD Single : A 190 SER OG : rot 180:sc= 0.00746 USER MOD Single : A 193 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 195 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -15.493 10.012 -0.125 1.00 0.00 N ATOM 2 CA LYS A 1 -15.906 8.607 0.189 1.00 0.00 C ATOM 3 C LYS A 1 -16.113 7.828 -1.116 1.00 0.00 C ATOM 4 O LYS A 1 -17.052 8.078 -1.851 1.00 0.00 O ATOM 5 CB LYS A 1 -17.227 8.707 0.962 1.00 0.00 C ATOM 6 CG LYS A 1 -16.958 9.013 2.441 1.00 0.00 C ATOM 7 CD LYS A 1 -18.255 9.462 3.123 1.00 0.00 C ATOM 8 CE LYS A 1 -18.914 8.271 3.831 1.00 0.00 C ATOM 9 NZ LYS A 1 -20.336 8.668 4.055 1.00 0.00 N ATOM 0 H1 LYS A 1 -15.206 10.494 0.751 1.00 0.00 H new ATOM 0 H2 LYS A 1 -14.694 9.998 -0.790 1.00 0.00 H new ATOM 0 H3 LYS A 1 -16.292 10.521 -0.554 1.00 0.00 H new ATOM 0 HA LYS A 1 -15.148 8.086 0.774 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -17.851 9.489 0.530 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -17.780 7.772 0.872 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -16.562 8.128 2.939 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -16.202 9.793 2.529 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -18.042 10.252 3.843 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -18.938 9.880 2.384 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -18.851 7.370 3.221 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -18.415 8.053 4.775 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -20.840 7.896 4.536 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -20.369 9.523 4.646 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -20.791 8.862 3.140 1.00 0.00 H new ATOM 22 N LYS A 2 -15.245 6.891 -1.398 1.00 0.00 N ATOM 23 CA LYS A 2 -15.370 6.078 -2.651 1.00 0.00 C ATOM 24 C LYS A 2 -15.886 4.673 -2.319 1.00 0.00 C ATOM 25 O LYS A 2 -15.544 4.110 -1.294 1.00 0.00 O ATOM 26 CB LYS A 2 -13.955 6.003 -3.238 1.00 0.00 C ATOM 27 CG LYS A 2 -13.578 7.347 -3.870 1.00 0.00 C ATOM 28 CD LYS A 2 -12.146 7.275 -4.411 1.00 0.00 C ATOM 29 CE LYS A 2 -11.532 8.681 -4.481 1.00 0.00 C ATOM 30 NZ LYS A 2 -12.168 9.353 -5.654 1.00 0.00 N ATOM 0 H LYS A 2 -14.447 6.650 -0.810 1.00 0.00 H new ATOM 0 HA LYS A 2 -16.074 6.522 -3.355 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -13.241 5.747 -2.455 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -13.904 5.213 -3.987 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -14.271 7.589 -4.676 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -13.659 8.144 -3.131 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -11.539 6.637 -3.769 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -12.147 6.821 -5.402 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -11.724 9.236 -3.563 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -10.450 8.628 -4.602 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -11.433 9.796 -6.241 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -12.685 8.649 -6.219 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -12.830 10.082 -5.320 1.00 0.00 H new ATOM 44 N GLY A 171 -16.701 4.107 -3.179 1.00 0.00 N ATOM 45 CA GLY A 171 -17.245 2.736 -2.929 1.00 0.00 C ATOM 46 C GLY A 171 -16.203 1.689 -3.333 1.00 0.00 C ATOM 47 O GLY A 171 -16.413 0.929 -4.261 1.00 0.00 O ATOM 0 H GLY A 171 -17.013 4.540 -4.048 1.00 0.00 H new ATOM 0 HA2 GLY A 171 -17.501 2.622 -1.876 1.00 0.00 H new ATOM 0 HA3 GLY A 171 -18.163 2.589 -3.498 1.00 0.00 H new ATOM 51 N PHE A 172 -15.087 1.649 -2.641 1.00 0.00 N ATOM 52 CA PHE A 172 -14.015 0.659 -2.966 1.00 0.00 C ATOM 53 C PHE A 172 -13.718 -0.222 -1.740 1.00 0.00 C ATOM 54 O PHE A 172 -12.850 0.098 -0.947 1.00 0.00 O ATOM 55 CB PHE A 172 -12.796 1.505 -3.358 1.00 0.00 C ATOM 56 CG PHE A 172 -11.918 0.723 -4.306 1.00 0.00 C ATOM 57 CD1 PHE A 172 -10.951 -0.158 -3.801 1.00 0.00 C ATOM 58 CD2 PHE A 172 -12.067 0.879 -5.689 1.00 0.00 C ATOM 59 CE1 PHE A 172 -10.137 -0.880 -4.679 1.00 0.00 C ATOM 60 CE2 PHE A 172 -11.252 0.156 -6.566 1.00 0.00 C ATOM 61 CZ PHE A 172 -10.286 -0.725 -6.062 1.00 0.00 C ATOM 0 H PHE A 172 -14.874 2.267 -1.858 1.00 0.00 H new ATOM 0 HA PHE A 172 -14.301 -0.020 -3.770 1.00 0.00 H new ATOM 0 HB2 PHE A 172 -13.121 2.432 -3.829 1.00 0.00 H new ATOM 0 HB3 PHE A 172 -12.231 1.781 -2.468 1.00 0.00 H new ATOM 0 HD1 PHE A 172 -10.835 -0.279 -2.734 1.00 0.00 H new ATOM 0 HD2 PHE A 172 -12.811 1.558 -6.079 1.00 0.00 H new ATOM 0 HE1 PHE A 172 -9.392 -1.558 -4.290 1.00 0.00 H new ATOM 0 HE2 PHE A 172 -11.367 0.277 -7.633 1.00 0.00 H new ATOM 0 HZ PHE A 172 -9.657 -1.284 -6.740 1.00 0.00 H new ATOM 71 N PRO A 173 -14.451 -1.311 -1.620 1.00 0.00 N ATOM 72 CA PRO A 173 -14.254 -2.250 -0.474 1.00 0.00 C ATOM 73 C PRO A 173 -12.973 -3.093 -0.620 1.00 0.00 C ATOM 74 O PRO A 173 -12.602 -3.802 0.298 1.00 0.00 O ATOM 75 CB PRO A 173 -15.504 -3.127 -0.511 1.00 0.00 C ATOM 76 CG PRO A 173 -15.973 -3.082 -1.930 1.00 0.00 C ATOM 77 CD PRO A 173 -15.518 -1.775 -2.520 1.00 0.00 C ATOM 0 HA PRO A 173 -14.127 -1.723 0.472 1.00 0.00 H new ATOM 0 HB2 PRO A 173 -15.278 -4.148 -0.203 1.00 0.00 H new ATOM 0 HB3 PRO A 173 -16.269 -2.751 0.169 1.00 0.00 H new ATOM 0 HG2 PRO A 173 -15.564 -3.920 -2.495 1.00 0.00 H new ATOM 0 HG3 PRO A 173 -17.059 -3.166 -1.977 1.00 0.00 H new ATOM 0 HD2 PRO A 173 -15.149 -1.907 -3.537 1.00 0.00 H new ATOM 0 HD3 PRO A 173 -16.336 -1.056 -2.568 1.00 0.00 H new ATOM 85 N PHE A 174 -12.297 -3.021 -1.743 1.00 0.00 N ATOM 86 CA PHE A 174 -11.040 -3.817 -1.927 1.00 0.00 C ATOM 87 C PHE A 174 -9.791 -2.960 -1.634 1.00 0.00 C ATOM 88 O PHE A 174 -8.695 -3.310 -2.033 1.00 0.00 O ATOM 89 CB PHE A 174 -11.065 -4.288 -3.389 1.00 0.00 C ATOM 90 CG PHE A 174 -10.353 -5.618 -3.508 1.00 0.00 C ATOM 91 CD1 PHE A 174 -10.916 -6.769 -2.942 1.00 0.00 C ATOM 92 CD2 PHE A 174 -9.129 -5.699 -4.183 1.00 0.00 C ATOM 93 CE1 PHE A 174 -10.256 -7.998 -3.051 1.00 0.00 C ATOM 94 CE2 PHE A 174 -8.469 -6.929 -4.292 1.00 0.00 C ATOM 95 CZ PHE A 174 -9.032 -8.078 -3.726 1.00 0.00 C ATOM 0 H PHE A 174 -12.562 -2.444 -2.542 1.00 0.00 H new ATOM 0 HA PHE A 174 -10.991 -4.659 -1.237 1.00 0.00 H new ATOM 0 HB2 PHE A 174 -12.095 -4.384 -3.733 1.00 0.00 H new ATOM 0 HB3 PHE A 174 -10.583 -3.548 -4.028 1.00 0.00 H new ATOM 0 HD1 PHE A 174 -11.860 -6.708 -2.421 1.00 0.00 H new ATOM 0 HD2 PHE A 174 -8.694 -4.812 -4.620 1.00 0.00 H new ATOM 0 HE1 PHE A 174 -10.691 -8.885 -2.614 1.00 0.00 H new ATOM 0 HE2 PHE A 174 -7.525 -6.991 -4.813 1.00 0.00 H new ATOM 0 HZ PHE A 174 -8.522 -9.027 -3.810 1.00 0.00 H new ATOM 105 N SER A 175 -9.938 -1.850 -0.938 1.00 0.00 N ATOM 106 CA SER A 175 -8.756 -0.985 -0.616 1.00 0.00 C ATOM 107 C SER A 175 -8.109 -1.418 0.706 1.00 0.00 C ATOM 108 O SER A 175 -6.934 -1.180 0.929 1.00 0.00 O ATOM 109 CB SER A 175 -9.284 0.453 -0.531 1.00 0.00 C ATOM 110 OG SER A 175 -10.387 0.515 0.369 1.00 0.00 O ATOM 0 H SER A 175 -10.830 -1.508 -0.580 1.00 0.00 H new ATOM 0 HA SER A 175 -7.983 -1.070 -1.380 1.00 0.00 H new ATOM 0 HB2 SER A 175 -8.491 1.121 -0.194 1.00 0.00 H new ATOM 0 HB3 SER A 175 -9.591 0.795 -1.519 1.00 0.00 H new ATOM 0 HG SER A 175 -11.223 0.399 -0.129 1.00 0.00 H new ATOM 116 N ILE A 176 -8.866 -2.054 1.572 1.00 0.00 N ATOM 117 CA ILE A 176 -8.308 -2.519 2.886 1.00 0.00 C ATOM 118 C ILE A 176 -7.195 -3.543 2.620 1.00 0.00 C ATOM 119 O ILE A 176 -6.122 -3.454 3.185 1.00 0.00 O ATOM 120 CB ILE A 176 -9.472 -3.163 3.667 1.00 0.00 C ATOM 121 CG1 ILE A 176 -10.677 -2.206 3.773 1.00 0.00 C ATOM 122 CG2 ILE A 176 -9.010 -3.531 5.081 1.00 0.00 C ATOM 123 CD1 ILE A 176 -10.228 -0.802 4.200 1.00 0.00 C ATOM 0 H ILE A 176 -9.851 -2.272 1.424 1.00 0.00 H new ATOM 0 HA ILE A 176 -7.882 -1.697 3.461 1.00 0.00 H new ATOM 0 HB ILE A 176 -9.780 -4.056 3.124 1.00 0.00 H new ATOM 0 HG12 ILE A 176 -11.188 -2.152 2.812 1.00 0.00 H new ATOM 0 HG13 ILE A 176 -11.394 -2.597 4.494 1.00 0.00 H new ATOM 0 HG21 ILE A 176 -9.837 -3.985 5.627 1.00 0.00 H new ATOM 0 HG22 ILE A 176 -8.183 -4.238 5.021 1.00 0.00 H new ATOM 0 HG23 ILE A 176 -8.682 -2.632 5.602 1.00 0.00 H new ATOM 0 HD11 ILE A 176 -11.097 -0.147 4.267 1.00 0.00 H new ATOM 0 HD12 ILE A 176 -9.739 -0.857 5.172 1.00 0.00 H new ATOM 0 HD13 ILE A 176 -9.529 -0.404 3.464 1.00 0.00 H new ATOM 135 N PHE A 177 -7.445 -4.496 1.750 1.00 0.00 N ATOM 136 CA PHE A 177 -6.416 -5.529 1.412 1.00 0.00 C ATOM 137 C PHE A 177 -5.323 -4.884 0.549 1.00 0.00 C ATOM 138 O PHE A 177 -4.169 -5.251 0.640 1.00 0.00 O ATOM 139 CB PHE A 177 -7.159 -6.612 0.619 1.00 0.00 C ATOM 140 CG PHE A 177 -6.342 -7.885 0.593 1.00 0.00 C ATOM 141 CD1 PHE A 177 -5.354 -8.069 -0.382 1.00 0.00 C ATOM 142 CD2 PHE A 177 -6.578 -8.883 1.547 1.00 0.00 C ATOM 143 CE1 PHE A 177 -4.601 -9.249 -0.402 1.00 0.00 C ATOM 144 CE2 PHE A 177 -5.824 -10.063 1.527 1.00 0.00 C ATOM 145 CZ PHE A 177 -4.836 -10.247 0.552 1.00 0.00 C ATOM 0 H PHE A 177 -8.330 -4.601 1.255 1.00 0.00 H new ATOM 0 HA PHE A 177 -5.939 -5.949 2.298 1.00 0.00 H new ATOM 0 HB2 PHE A 177 -8.132 -6.803 1.072 1.00 0.00 H new ATOM 0 HB3 PHE A 177 -7.343 -6.267 -0.399 1.00 0.00 H new ATOM 0 HD1 PHE A 177 -5.173 -7.300 -1.119 1.00 0.00 H new ATOM 0 HD2 PHE A 177 -7.341 -8.743 2.298 1.00 0.00 H new ATOM 0 HE1 PHE A 177 -3.838 -9.390 -1.154 1.00 0.00 H new ATOM 0 HE2 PHE A 177 -6.005 -10.831 2.264 1.00 0.00 H new ATOM 0 HZ PHE A 177 -4.256 -11.158 0.536 1.00 0.00 H new ATOM 155 N LEU A 178 -5.685 -3.924 -0.275 1.00 0.00 N ATOM 156 CA LEU A 178 -4.692 -3.229 -1.149 1.00 0.00 C ATOM 157 C LEU A 178 -3.723 -2.446 -0.265 1.00 0.00 C ATOM 158 O LEU A 178 -2.526 -2.514 -0.442 1.00 0.00 O ATOM 159 CB LEU A 178 -5.519 -2.298 -2.042 1.00 0.00 C ATOM 160 CG LEU A 178 -4.663 -1.757 -3.191 1.00 0.00 C ATOM 161 CD1 LEU A 178 -4.505 -2.830 -4.270 1.00 0.00 C ATOM 162 CD2 LEU A 178 -5.357 -0.534 -3.791 1.00 0.00 C ATOM 0 H LEU A 178 -6.644 -3.591 -0.377 1.00 0.00 H new ATOM 0 HA LEU A 178 -4.097 -3.913 -1.755 1.00 0.00 H new ATOM 0 HB2 LEU A 178 -6.378 -2.837 -2.443 1.00 0.00 H new ATOM 0 HB3 LEU A 178 -5.910 -1.470 -1.451 1.00 0.00 H new ATOM 0 HG LEU A 178 -3.678 -1.481 -2.815 1.00 0.00 H new ATOM 0 HD11 LEU A 178 -3.895 -2.440 -5.085 1.00 0.00 H new ATOM 0 HD12 LEU A 178 -4.020 -3.708 -3.842 1.00 0.00 H new ATOM 0 HD13 LEU A 178 -5.487 -3.108 -4.653 1.00 0.00 H new ATOM 0 HD21 LEU A 178 -4.756 -0.140 -4.611 1.00 0.00 H new ATOM 0 HD22 LEU A 178 -6.339 -0.821 -4.167 1.00 0.00 H new ATOM 0 HD23 LEU A 178 -5.471 0.232 -3.024 1.00 0.00 H new ATOM 174 N LEU A 179 -4.251 -1.724 0.691 1.00 0.00 N ATOM 175 CA LEU A 179 -3.391 -0.935 1.625 1.00 0.00 C ATOM 176 C LEU A 179 -2.626 -1.912 2.525 1.00 0.00 C ATOM 177 O LEU A 179 -1.440 -1.747 2.747 1.00 0.00 O ATOM 178 CB LEU A 179 -4.352 -0.064 2.442 1.00 0.00 C ATOM 179 CG LEU A 179 -3.595 1.119 3.055 1.00 0.00 C ATOM 180 CD1 LEU A 179 -3.517 2.261 2.038 1.00 0.00 C ATOM 181 CD2 LEU A 179 -4.336 1.600 4.304 1.00 0.00 C ATOM 0 H LEU A 179 -5.253 -1.647 0.866 1.00 0.00 H new ATOM 0 HA LEU A 179 -2.659 -0.314 1.109 1.00 0.00 H new ATOM 0 HB2 LEU A 179 -5.157 0.300 1.804 1.00 0.00 H new ATOM 0 HB3 LEU A 179 -4.814 -0.659 3.230 1.00 0.00 H new ATOM 0 HG LEU A 179 -2.586 0.806 3.324 1.00 0.00 H new ATOM 0 HD11 LEU A 179 -2.978 3.102 2.475 1.00 0.00 H new ATOM 0 HD12 LEU A 179 -2.993 1.919 1.146 1.00 0.00 H new ATOM 0 HD13 LEU A 179 -4.525 2.577 1.768 1.00 0.00 H new ATOM 0 HD21 LEU A 179 -3.801 2.442 4.743 1.00 0.00 H new ATOM 0 HD22 LEU A 179 -5.344 1.913 4.031 1.00 0.00 H new ATOM 0 HD23 LEU A 179 -4.393 0.788 5.029 1.00 0.00 H new ATOM 193 N ALA A 180 -3.296 -2.933 3.025 1.00 0.00 N ATOM 194 CA ALA A 180 -2.617 -3.943 3.897 1.00 0.00 C ATOM 195 C ALA A 180 -1.477 -4.586 3.096 1.00 0.00 C ATOM 196 O ALA A 180 -0.388 -4.775 3.607 1.00 0.00 O ATOM 197 CB ALA A 180 -3.684 -4.982 4.257 1.00 0.00 C ATOM 0 H ALA A 180 -4.288 -3.106 2.863 1.00 0.00 H new ATOM 0 HA ALA A 180 -2.194 -3.504 4.801 1.00 0.00 H new ATOM 0 HB1 ALA A 180 -3.245 -5.748 4.896 1.00 0.00 H new ATOM 0 HB2 ALA A 180 -4.503 -4.494 4.786 1.00 0.00 H new ATOM 0 HB3 ALA A 180 -4.065 -5.443 3.346 1.00 0.00 H new ATOM 203 N LEU A 181 -1.721 -4.904 1.840 1.00 0.00 N ATOM 204 CA LEU A 181 -0.651 -5.517 0.992 1.00 0.00 C ATOM 205 C LEU A 181 0.367 -4.438 0.587 1.00 0.00 C ATOM 206 O LEU A 181 1.542 -4.723 0.472 1.00 0.00 O ATOM 207 CB LEU A 181 -1.353 -6.101 -0.242 1.00 0.00 C ATOM 208 CG LEU A 181 -0.529 -7.264 -0.806 1.00 0.00 C ATOM 209 CD1 LEU A 181 -0.730 -8.511 0.061 1.00 0.00 C ATOM 210 CD2 LEU A 181 -0.984 -7.566 -2.236 1.00 0.00 C ATOM 0 H LEU A 181 -2.616 -4.764 1.371 1.00 0.00 H new ATOM 0 HA LEU A 181 -0.107 -6.296 1.526 1.00 0.00 H new ATOM 0 HB2 LEU A 181 -2.351 -6.447 0.026 1.00 0.00 H new ATOM 0 HB3 LEU A 181 -1.476 -5.329 -1.001 1.00 0.00 H new ATOM 0 HG LEU A 181 0.526 -6.988 -0.806 1.00 0.00 H new ATOM 0 HD11 LEU A 181 -0.142 -9.335 -0.344 1.00 0.00 H new ATOM 0 HD12 LEU A 181 -0.406 -8.301 1.080 1.00 0.00 H new ATOM 0 HD13 LEU A 181 -1.785 -8.786 0.065 1.00 0.00 H new ATOM 0 HD21 LEU A 181 -0.398 -8.393 -2.637 1.00 0.00 H new ATOM 0 HD22 LEU A 181 -2.040 -7.837 -2.232 1.00 0.00 H new ATOM 0 HD23 LEU A 181 -0.839 -6.683 -2.858 1.00 0.00 H new ATOM 222 N LEU A 182 -0.073 -3.208 0.378 1.00 0.00 N ATOM 223 CA LEU A 182 0.877 -2.106 -0.014 1.00 0.00 C ATOM 224 C LEU A 182 1.939 -1.910 1.079 1.00 0.00 C ATOM 225 O LEU A 182 3.094 -1.672 0.777 1.00 0.00 O ATOM 226 CB LEU A 182 0.033 -0.829 -0.168 1.00 0.00 C ATOM 227 CG LEU A 182 0.162 -0.247 -1.586 1.00 0.00 C ATOM 228 CD1 LEU A 182 1.635 -0.013 -1.937 1.00 0.00 C ATOM 229 CD2 LEU A 182 -0.458 -1.206 -2.608 1.00 0.00 C ATOM 0 H LEU A 182 -1.049 -2.923 0.463 1.00 0.00 H new ATOM 0 HA LEU A 182 1.396 -2.347 -0.942 1.00 0.00 H new ATOM 0 HB2 LEU A 182 -1.013 -1.053 0.043 1.00 0.00 H new ATOM 0 HB3 LEU A 182 0.354 -0.087 0.563 1.00 0.00 H new ATOM 0 HG LEU A 182 -0.367 0.706 -1.615 1.00 0.00 H new ATOM 0 HD11 LEU A 182 1.708 0.399 -2.944 1.00 0.00 H new ATOM 0 HD12 LEU A 182 2.072 0.688 -1.225 1.00 0.00 H new ATOM 0 HD13 LEU A 182 2.174 -0.959 -1.892 1.00 0.00 H new ATOM 0 HD21 LEU A 182 -0.361 -0.784 -3.608 1.00 0.00 H new ATOM 0 HD22 LEU A 182 0.059 -2.165 -2.567 1.00 0.00 H new ATOM 0 HD23 LEU A 182 -1.513 -1.352 -2.376 1.00 0.00 H new ATOM 241 N SER A 183 1.557 -2.016 2.336 1.00 0.00 N ATOM 242 CA SER A 183 2.537 -1.850 3.465 1.00 0.00 C ATOM 243 C SER A 183 3.683 -2.861 3.311 1.00 0.00 C ATOM 244 O SER A 183 4.838 -2.555 3.554 1.00 0.00 O ATOM 245 CB SER A 183 1.734 -2.123 4.745 1.00 0.00 C ATOM 246 OG SER A 183 2.392 -1.535 5.862 1.00 0.00 O ATOM 0 H SER A 183 0.600 -2.212 2.629 1.00 0.00 H new ATOM 0 HA SER A 183 2.986 -0.857 3.483 1.00 0.00 H new ATOM 0 HB2 SER A 183 0.728 -1.715 4.648 1.00 0.00 H new ATOM 0 HB3 SER A 183 1.629 -3.197 4.897 1.00 0.00 H new ATOM 0 HG SER A 183 1.875 -1.710 6.676 1.00 0.00 H new ATOM 252 N CYS A 184 3.349 -4.058 2.893 1.00 0.00 N ATOM 253 CA CYS A 184 4.374 -5.133 2.691 1.00 0.00 C ATOM 254 C CYS A 184 5.266 -4.848 1.465 1.00 0.00 C ATOM 255 O CYS A 184 6.294 -5.474 1.310 1.00 0.00 O ATOM 256 CB CYS A 184 3.579 -6.426 2.484 1.00 0.00 C ATOM 257 SG CYS A 184 3.093 -7.104 4.091 1.00 0.00 S ATOM 0 H CYS A 184 2.393 -4.341 2.679 1.00 0.00 H new ATOM 0 HA CYS A 184 5.046 -5.195 3.547 1.00 0.00 H new ATOM 0 HB2 CYS A 184 2.694 -6.228 1.879 1.00 0.00 H new ATOM 0 HB3 CYS A 184 4.182 -7.152 1.939 1.00 0.00 H new ATOM 0 HG CYS A 184 2.417 -8.200 3.913 1.00 0.00 H new ATOM 263 N ILE A 185 4.895 -3.925 0.602 1.00 0.00 N ATOM 264 CA ILE A 185 5.730 -3.610 -0.608 1.00 0.00 C ATOM 265 C ILE A 185 6.613 -2.383 -0.344 1.00 0.00 C ATOM 266 O ILE A 185 7.716 -2.285 -0.847 1.00 0.00 O ATOM 267 CB ILE A 185 4.738 -3.318 -1.746 1.00 0.00 C ATOM 268 CG1 ILE A 185 3.747 -4.481 -1.916 1.00 0.00 C ATOM 269 CG2 ILE A 185 5.494 -3.104 -3.062 1.00 0.00 C ATOM 270 CD1 ILE A 185 4.495 -5.806 -2.102 1.00 0.00 C ATOM 0 H ILE A 185 4.042 -3.372 0.686 1.00 0.00 H new ATOM 0 HA ILE A 185 6.393 -4.438 -0.859 1.00 0.00 H new ATOM 0 HB ILE A 185 4.185 -2.414 -1.489 1.00 0.00 H new ATOM 0 HG12 ILE A 185 3.098 -4.543 -1.042 1.00 0.00 H new ATOM 0 HG13 ILE A 185 3.105 -4.296 -2.777 1.00 0.00 H new ATOM 0 HG21 ILE A 185 4.782 -2.898 -3.861 1.00 0.00 H new ATOM 0 HG22 ILE A 185 6.176 -2.260 -2.957 1.00 0.00 H new ATOM 0 HG23 ILE A 185 6.063 -4.002 -3.305 1.00 0.00 H new ATOM 0 HD11 ILE A 185 3.776 -6.616 -2.221 1.00 0.00 H new ATOM 0 HD12 ILE A 185 5.125 -5.747 -2.990 1.00 0.00 H new ATOM 0 HD13 ILE A 185 5.117 -5.998 -1.228 1.00 0.00 H new ATOM 282 N THR A 186 6.123 -1.458 0.439 1.00 0.00 N ATOM 283 CA THR A 186 6.899 -0.215 0.762 1.00 0.00 C ATOM 284 C THR A 186 8.051 -0.520 1.735 1.00 0.00 C ATOM 285 O THR A 186 9.109 0.070 1.634 1.00 0.00 O ATOM 286 CB THR A 186 5.882 0.753 1.390 1.00 0.00 C ATOM 287 OG1 THR A 186 4.741 0.858 0.546 1.00 0.00 O ATOM 288 CG2 THR A 186 6.505 2.141 1.557 1.00 0.00 C ATOM 0 H THR A 186 5.203 -1.509 0.877 1.00 0.00 H new ATOM 0 HA THR A 186 7.362 0.213 -0.127 1.00 0.00 H new ATOM 0 HB THR A 186 5.590 0.368 2.367 1.00 0.00 H new ATOM 0 HG1 THR A 186 4.134 0.109 0.722 1.00 0.00 H new ATOM 0 HG21 THR A 186 5.775 2.816 2.002 1.00 0.00 H new ATOM 0 HG22 THR A 186 7.378 2.072 2.205 1.00 0.00 H new ATOM 0 HG23 THR A 186 6.806 2.524 0.582 1.00 0.00 H new ATOM 296 N VAL A 187 7.863 -1.428 2.668 1.00 0.00 N ATOM 297 CA VAL A 187 8.959 -1.762 3.640 1.00 0.00 C ATOM 298 C VAL A 187 10.217 -2.278 2.900 1.00 0.00 C ATOM 299 O VAL A 187 11.288 -1.739 3.112 1.00 0.00 O ATOM 300 CB VAL A 187 8.375 -2.820 4.596 1.00 0.00 C ATOM 301 CG1 VAL A 187 9.488 -3.462 5.429 1.00 0.00 C ATOM 302 CG2 VAL A 187 7.374 -2.153 5.547 1.00 0.00 C ATOM 0 H VAL A 187 6.998 -1.952 2.798 1.00 0.00 H new ATOM 0 HA VAL A 187 9.285 -0.883 4.196 1.00 0.00 H new ATOM 0 HB VAL A 187 7.880 -3.588 4.002 1.00 0.00 H new ATOM 0 HG11 VAL A 187 9.058 -4.207 6.099 1.00 0.00 H new ATOM 0 HG12 VAL A 187 10.208 -3.943 4.766 1.00 0.00 H new ATOM 0 HG13 VAL A 187 9.992 -2.694 6.016 1.00 0.00 H new ATOM 0 HG21 VAL A 187 6.961 -2.901 6.223 1.00 0.00 H new ATOM 0 HG22 VAL A 187 7.881 -1.381 6.126 1.00 0.00 H new ATOM 0 HG23 VAL A 187 6.568 -1.702 4.969 1.00 0.00 H new ATOM 312 N PRO A 188 10.070 -3.291 2.061 1.00 0.00 N ATOM 313 CA PRO A 188 11.240 -3.842 1.309 1.00 0.00 C ATOM 314 C PRO A 188 11.726 -2.915 0.176 1.00 0.00 C ATOM 315 O PRO A 188 12.711 -3.223 -0.472 1.00 0.00 O ATOM 316 CB PRO A 188 10.721 -5.159 0.737 1.00 0.00 C ATOM 317 CG PRO A 188 9.243 -4.981 0.642 1.00 0.00 C ATOM 318 CD PRO A 188 8.836 -4.023 1.727 1.00 0.00 C ATOM 0 HA PRO A 188 12.106 -3.957 1.960 1.00 0.00 H new ATOM 0 HB2 PRO A 188 11.158 -5.364 -0.240 1.00 0.00 H new ATOM 0 HB3 PRO A 188 10.977 -5.999 1.383 1.00 0.00 H new ATOM 0 HG2 PRO A 188 8.965 -4.592 -0.338 1.00 0.00 H new ATOM 0 HG3 PRO A 188 8.733 -5.937 0.762 1.00 0.00 H new ATOM 0 HD2 PRO A 188 8.054 -3.345 1.384 1.00 0.00 H new ATOM 0 HD3 PRO A 188 8.442 -4.552 2.595 1.00 0.00 H new ATOM 326 N VAL A 189 11.066 -1.803 -0.076 1.00 0.00 N ATOM 327 CA VAL A 189 11.519 -0.882 -1.176 1.00 0.00 C ATOM 328 C VAL A 189 12.975 -0.431 -0.968 1.00 0.00 C ATOM 329 O VAL A 189 13.688 -0.185 -1.923 1.00 0.00 O ATOM 330 CB VAL A 189 10.533 0.303 -1.194 1.00 0.00 C ATOM 331 CG1 VAL A 189 10.946 1.396 -0.198 1.00 0.00 C ATOM 332 CG2 VAL A 189 10.495 0.900 -2.605 1.00 0.00 C ATOM 0 H VAL A 189 10.236 -1.494 0.431 1.00 0.00 H new ATOM 0 HA VAL A 189 11.512 -1.389 -2.141 1.00 0.00 H new ATOM 0 HB VAL A 189 9.550 -0.067 -0.904 1.00 0.00 H new ATOM 0 HG11 VAL A 189 10.228 2.215 -0.238 1.00 0.00 H new ATOM 0 HG12 VAL A 189 10.967 0.981 0.810 1.00 0.00 H new ATOM 0 HG13 VAL A 189 11.937 1.769 -0.457 1.00 0.00 H new ATOM 0 HG21 VAL A 189 9.800 1.739 -2.626 1.00 0.00 H new ATOM 0 HG22 VAL A 189 11.491 1.247 -2.880 1.00 0.00 H new ATOM 0 HG23 VAL A 189 10.167 0.139 -3.313 1.00 0.00 H new ATOM 342 N SER A 190 13.418 -0.337 0.266 1.00 0.00 N ATOM 343 CA SER A 190 14.831 0.082 0.554 1.00 0.00 C ATOM 344 C SER A 190 15.799 -0.929 -0.069 1.00 0.00 C ATOM 345 O SER A 190 16.789 -0.567 -0.675 1.00 0.00 O ATOM 346 CB SER A 190 14.980 0.093 2.080 1.00 0.00 C ATOM 347 OG SER A 190 13.900 0.813 2.667 1.00 0.00 O ATOM 0 H SER A 190 12.856 -0.535 1.094 1.00 0.00 H new ATOM 0 HA SER A 190 15.054 1.064 0.136 1.00 0.00 H new ATOM 0 HB2 SER A 190 14.997 -0.929 2.460 1.00 0.00 H new ATOM 0 HB3 SER A 190 15.929 0.552 2.358 1.00 0.00 H new ATOM 0 HG SER A 190 14.000 0.815 3.642 1.00 0.00 H new ATOM 353 N ALA A 191 15.495 -2.197 0.074 1.00 0.00 N ATOM 354 CA ALA A 191 16.363 -3.273 -0.506 1.00 0.00 C ATOM 355 C ALA A 191 16.226 -3.282 -2.033 1.00 0.00 C ATOM 356 O ALA A 191 17.182 -3.542 -2.737 1.00 0.00 O ATOM 357 CB ALA A 191 15.868 -4.591 0.097 1.00 0.00 C ATOM 0 H ALA A 191 14.673 -2.537 0.574 1.00 0.00 H new ATOM 0 HA ALA A 191 17.417 -3.115 -0.277 1.00 0.00 H new ATOM 0 HB1 ALA A 191 16.466 -5.416 -0.291 1.00 0.00 H new ATOM 0 HB2 ALA A 191 15.963 -4.553 1.182 1.00 0.00 H new ATOM 0 HB3 ALA A 191 14.822 -4.744 -0.171 1.00 0.00 H new ATOM 363 N ALA A 192 15.048 -2.988 -2.531 1.00 0.00 N ATOM 364 CA ALA A 192 14.812 -2.955 -4.013 1.00 0.00 C ATOM 365 C ALA A 192 15.640 -1.829 -4.659 1.00 0.00 C ATOM 366 O ALA A 192 16.024 -1.923 -5.810 1.00 0.00 O ATOM 367 CB ALA A 192 13.314 -2.693 -4.190 1.00 0.00 C ATOM 0 H ALA A 192 14.228 -2.766 -1.966 1.00 0.00 H new ATOM 0 HA ALA A 192 15.112 -3.887 -4.492 1.00 0.00 H new ATOM 0 HB1 ALA A 192 13.074 -2.657 -5.253 1.00 0.00 H new ATOM 0 HB2 ALA A 192 12.746 -3.494 -3.717 1.00 0.00 H new ATOM 0 HB3 ALA A 192 13.054 -1.741 -3.727 1.00 0.00 H new ATOM 373 N GLN A 193 15.921 -0.776 -3.923 1.00 0.00 N ATOM 374 CA GLN A 193 16.732 0.354 -4.477 1.00 0.00 C ATOM 375 C GLN A 193 18.229 0.017 -4.375 1.00 0.00 C ATOM 376 O GLN A 193 19.013 0.416 -5.216 1.00 0.00 O ATOM 377 CB GLN A 193 16.383 1.569 -3.613 1.00 0.00 C ATOM 378 CG GLN A 193 14.986 2.078 -3.986 1.00 0.00 C ATOM 379 CD GLN A 193 14.916 3.592 -3.780 1.00 0.00 C ATOM 380 OE1 GLN A 193 14.336 4.056 -2.821 1.00 0.00 O ATOM 381 NE2 GLN A 193 15.486 4.388 -4.645 1.00 0.00 N ATOM 0 H GLN A 193 15.620 -0.653 -2.956 1.00 0.00 H new ATOM 0 HA GLN A 193 16.518 0.544 -5.529 1.00 0.00 H new ATOM 0 HB2 GLN A 193 16.413 1.299 -2.558 1.00 0.00 H new ATOM 0 HB3 GLN A 193 17.121 2.358 -3.761 1.00 0.00 H new ATOM 0 HG2 GLN A 193 14.764 1.832 -5.025 1.00 0.00 H new ATOM 0 HG3 GLN A 193 14.233 1.583 -3.373 1.00 0.00 H new ATOM 0 HE21 GLN A 193 15.974 3.999 -5.452 1.00 0.00 H new ATOM 0 HE22 GLN A 193 15.443 5.399 -4.514 1.00 0.00 H new ATOM 390 N VAL A 194 18.624 -0.715 -3.355 1.00 0.00 N ATOM 391 CA VAL A 194 20.066 -1.091 -3.189 1.00 0.00 C ATOM 392 C VAL A 194 20.397 -2.251 -4.135 1.00 0.00 C ATOM 393 O VAL A 194 21.334 -2.191 -4.908 1.00 0.00 O ATOM 394 CB VAL A 194 20.230 -1.525 -1.721 1.00 0.00 C ATOM 395 CG1 VAL A 194 21.691 -1.888 -1.441 1.00 0.00 C ATOM 396 CG2 VAL A 194 19.816 -0.389 -0.781 1.00 0.00 C ATOM 0 H VAL A 194 18.004 -1.069 -2.627 1.00 0.00 H new ATOM 0 HA VAL A 194 20.736 -0.265 -3.426 1.00 0.00 H new ATOM 0 HB VAL A 194 19.593 -2.393 -1.548 1.00 0.00 H new ATOM 0 HG11 VAL A 194 21.797 -2.194 -0.400 1.00 0.00 H new ATOM 0 HG12 VAL A 194 21.994 -2.708 -2.093 1.00 0.00 H new ATOM 0 HG13 VAL A 194 22.324 -1.021 -1.631 1.00 0.00 H new ATOM 0 HG21 VAL A 194 19.937 -0.710 0.253 1.00 0.00 H new ATOM 0 HG22 VAL A 194 20.443 0.483 -0.966 1.00 0.00 H new ATOM 0 HG23 VAL A 194 18.773 -0.130 -0.961 1.00 0.00 H new ATOM 406 N LYS A 195 19.614 -3.295 -4.059 1.00 0.00 N ATOM 407 CA LYS A 195 19.825 -4.495 -4.929 1.00 0.00 C ATOM 408 C LYS A 195 18.802 -4.494 -6.073 1.00 0.00 C ATOM 409 O LYS A 195 19.229 -4.491 -7.213 1.00 0.00 O ATOM 410 CB LYS A 195 19.619 -5.715 -4.020 1.00 0.00 C ATOM 411 CG LYS A 195 20.933 -6.081 -3.314 1.00 0.00 C ATOM 412 CD LYS A 195 21.091 -5.258 -2.030 1.00 0.00 C ATOM 413 CE LYS A 195 20.069 -5.712 -0.978 1.00 0.00 C ATOM 414 NZ LYS A 195 20.770 -6.728 -0.138 1.00 0.00 N ATOM 415 OXT LYS A 195 17.612 -4.496 -5.792 1.00 0.00 O ATOM 0 H LYS A 195 18.823 -3.370 -3.420 1.00 0.00 H new ATOM 0 HA LYS A 195 20.817 -4.503 -5.380 1.00 0.00 H new ATOM 0 HB2 LYS A 195 18.848 -5.500 -3.280 1.00 0.00 H new ATOM 0 HB3 LYS A 195 19.267 -6.561 -4.610 1.00 0.00 H new ATOM 0 HG2 LYS A 195 20.943 -7.145 -3.076 1.00 0.00 H new ATOM 0 HG3 LYS A 195 21.776 -5.895 -3.980 1.00 0.00 H new ATOM 0 HD2 LYS A 195 22.102 -5.373 -1.638 1.00 0.00 H new ATOM 0 HD3 LYS A 195 20.952 -4.199 -2.249 1.00 0.00 H new ATOM 0 HE2 LYS A 195 19.731 -4.871 -0.373 1.00 0.00 H new ATOM 0 HE3 LYS A 195 19.185 -6.139 -1.451 1.00 0.00 H new ATOM 0 HZ1 LYS A 195 20.123 -7.075 0.599 1.00 0.00 H new ATOM 0 HZ2 LYS A 195 21.073 -7.523 -0.736 1.00 0.00 H new ATOM 0 HZ3 LYS A 195 21.603 -6.294 0.309 1.00 0.00 H new TER 429 LYS A 195