USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=6 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+ 134:sc= 0.0582 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 175 SER OG : rot -3:sc= 0.138 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 180:sc= 0 USER MOD Single : A 190 SER OG : rot 82:sc= 0.191 USER MOD Single : A 193 GLN : amide:sc=-0.00997 X(o=-0.01,f=0) USER MOD Single : A 195 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -17.353 6.556 -7.876 1.00 0.00 N ATOM 2 CA LYS A 1 -18.232 6.221 -6.708 1.00 0.00 C ATOM 3 C LYS A 1 -17.526 5.228 -5.768 1.00 0.00 C ATOM 4 O LYS A 1 -16.474 4.701 -6.087 1.00 0.00 O ATOM 5 CB LYS A 1 -19.499 5.590 -7.306 1.00 0.00 C ATOM 6 CG LYS A 1 -20.509 6.684 -7.672 1.00 0.00 C ATOM 7 CD LYS A 1 -21.371 6.221 -8.853 1.00 0.00 C ATOM 8 CE LYS A 1 -22.447 7.275 -9.164 1.00 0.00 C ATOM 9 NZ LYS A 1 -21.995 7.969 -10.407 1.00 0.00 N ATOM 0 H1 LYS A 1 -17.909 6.507 -8.754 1.00 0.00 H new ATOM 0 H2 LYS A 1 -16.973 7.517 -7.760 1.00 0.00 H new ATOM 0 H3 LYS A 1 -16.567 5.876 -7.925 1.00 0.00 H new ATOM 0 HA LYS A 1 -18.466 7.106 -6.116 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -19.242 5.010 -8.192 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -19.943 4.899 -6.590 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -21.142 6.909 -6.814 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -19.985 7.604 -7.931 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -20.744 6.059 -9.730 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -21.842 5.267 -8.618 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -23.421 6.807 -9.310 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -22.552 7.980 -8.340 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -22.688 8.699 -10.669 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -21.070 8.414 -10.239 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -21.912 7.278 -11.180 1.00 0.00 H new ATOM 22 N LYS A 2 -18.105 4.972 -4.617 1.00 0.00 N ATOM 23 CA LYS A 2 -17.494 4.016 -3.637 1.00 0.00 C ATOM 24 C LYS A 2 -18.525 2.947 -3.246 1.00 0.00 C ATOM 25 O LYS A 2 -19.718 3.167 -3.359 1.00 0.00 O ATOM 26 CB LYS A 2 -17.108 4.871 -2.425 1.00 0.00 C ATOM 27 CG LYS A 2 -15.733 4.440 -1.899 1.00 0.00 C ATOM 28 CD LYS A 2 -14.680 5.496 -2.250 1.00 0.00 C ATOM 29 CE LYS A 2 -14.289 5.373 -3.729 1.00 0.00 C ATOM 30 NZ LYS A 2 -12.954 6.030 -3.849 1.00 0.00 N ATOM 0 H LYS A 2 -18.984 5.389 -4.312 1.00 0.00 H new ATOM 0 HA LYS A 2 -16.629 3.494 -4.047 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -17.086 5.924 -2.704 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -17.857 4.764 -1.640 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -15.775 4.302 -0.819 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -15.454 3.479 -2.332 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -15.072 6.493 -2.050 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -13.800 5.368 -1.620 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -14.240 4.328 -4.036 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -15.024 5.859 -4.370 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -12.630 5.980 -4.836 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -13.030 7.026 -3.559 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -12.271 5.542 -3.235 1.00 0.00 H new ATOM 44 N GLY A 171 -18.080 1.797 -2.787 1.00 0.00 N ATOM 45 CA GLY A 171 -19.048 0.724 -2.392 1.00 0.00 C ATOM 46 C GLY A 171 -18.319 -0.544 -1.931 1.00 0.00 C ATOM 47 O GLY A 171 -18.439 -0.943 -0.787 1.00 0.00 O ATOM 0 H GLY A 171 -17.095 1.558 -2.670 1.00 0.00 H new ATOM 0 HA2 GLY A 171 -19.690 1.088 -1.590 1.00 0.00 H new ATOM 0 HA3 GLY A 171 -19.695 0.487 -3.236 1.00 0.00 H new ATOM 51 N PHE A 172 -17.576 -1.181 -2.808 1.00 0.00 N ATOM 52 CA PHE A 172 -16.845 -2.434 -2.419 1.00 0.00 C ATOM 53 C PHE A 172 -15.589 -2.109 -1.588 1.00 0.00 C ATOM 54 O PHE A 172 -14.826 -1.229 -1.947 1.00 0.00 O ATOM 55 CB PHE A 172 -16.467 -3.119 -3.739 1.00 0.00 C ATOM 56 CG PHE A 172 -16.219 -4.591 -3.496 1.00 0.00 C ATOM 57 CD1 PHE A 172 -14.949 -5.031 -3.104 1.00 0.00 C ATOM 58 CD2 PHE A 172 -17.258 -5.515 -3.665 1.00 0.00 C ATOM 59 CE1 PHE A 172 -14.718 -6.394 -2.879 1.00 0.00 C ATOM 60 CE2 PHE A 172 -17.027 -6.877 -3.440 1.00 0.00 C ATOM 61 CZ PHE A 172 -15.758 -7.317 -3.047 1.00 0.00 C ATOM 0 H PHE A 172 -17.444 -0.888 -3.776 1.00 0.00 H new ATOM 0 HA PHE A 172 -17.464 -3.079 -1.795 1.00 0.00 H new ATOM 0 HB2 PHE A 172 -17.267 -2.991 -4.469 1.00 0.00 H new ATOM 0 HB3 PHE A 172 -15.575 -2.654 -4.159 1.00 0.00 H new ATOM 0 HD1 PHE A 172 -14.147 -4.319 -2.975 1.00 0.00 H new ATOM 0 HD2 PHE A 172 -18.237 -5.176 -3.969 1.00 0.00 H new ATOM 0 HE1 PHE A 172 -13.738 -6.733 -2.576 1.00 0.00 H new ATOM 0 HE2 PHE A 172 -17.829 -7.589 -3.570 1.00 0.00 H new ATOM 0 HZ PHE A 172 -15.581 -8.368 -2.873 1.00 0.00 H new ATOM 71 N PRO A 173 -15.413 -2.833 -0.498 1.00 0.00 N ATOM 72 CA PRO A 173 -14.239 -2.624 0.394 1.00 0.00 C ATOM 73 C PRO A 173 -13.015 -3.406 -0.127 1.00 0.00 C ATOM 74 O PRO A 173 -12.608 -4.401 0.447 1.00 0.00 O ATOM 75 CB PRO A 173 -14.727 -3.162 1.739 1.00 0.00 C ATOM 76 CG PRO A 173 -15.801 -4.156 1.419 1.00 0.00 C ATOM 77 CD PRO A 173 -16.281 -3.905 0.014 1.00 0.00 C ATOM 0 HA PRO A 173 -13.912 -1.586 0.453 1.00 0.00 H new ATOM 0 HB2 PRO A 173 -13.912 -3.631 2.291 1.00 0.00 H new ATOM 0 HB3 PRO A 173 -15.113 -2.357 2.364 1.00 0.00 H new ATOM 0 HG2 PRO A 173 -15.417 -5.172 1.512 1.00 0.00 H new ATOM 0 HG3 PRO A 173 -16.627 -4.061 2.124 1.00 0.00 H new ATOM 0 HD2 PRO A 173 -16.201 -4.804 -0.597 1.00 0.00 H new ATOM 0 HD3 PRO A 173 -17.329 -3.604 0.002 1.00 0.00 H new ATOM 85 N PHE A 174 -12.430 -2.954 -1.211 1.00 0.00 N ATOM 86 CA PHE A 174 -11.232 -3.655 -1.787 1.00 0.00 C ATOM 87 C PHE A 174 -9.911 -2.959 -1.410 1.00 0.00 C ATOM 88 O PHE A 174 -8.848 -3.546 -1.525 1.00 0.00 O ATOM 89 CB PHE A 174 -11.433 -3.685 -3.316 1.00 0.00 C ATOM 90 CG PHE A 174 -11.551 -2.286 -3.895 1.00 0.00 C ATOM 91 CD1 PHE A 174 -10.401 -1.532 -4.153 1.00 0.00 C ATOM 92 CD2 PHE A 174 -12.815 -1.748 -4.173 1.00 0.00 C ATOM 93 CE1 PHE A 174 -10.513 -0.244 -4.686 1.00 0.00 C ATOM 94 CE2 PHE A 174 -12.926 -0.458 -4.706 1.00 0.00 C ATOM 95 CZ PHE A 174 -11.774 0.293 -4.963 1.00 0.00 C ATOM 0 H PHE A 174 -12.730 -2.126 -1.726 1.00 0.00 H new ATOM 0 HA PHE A 174 -11.154 -4.663 -1.380 1.00 0.00 H new ATOM 0 HB2 PHE A 174 -10.595 -4.203 -3.783 1.00 0.00 H new ATOM 0 HB3 PHE A 174 -12.332 -4.254 -3.554 1.00 0.00 H new ATOM 0 HD1 PHE A 174 -9.426 -1.945 -3.940 1.00 0.00 H new ATOM 0 HD2 PHE A 174 -13.704 -2.329 -3.976 1.00 0.00 H new ATOM 0 HE1 PHE A 174 -9.624 0.337 -4.884 1.00 0.00 H new ATOM 0 HE2 PHE A 174 -13.900 -0.043 -4.919 1.00 0.00 H new ATOM 0 HZ PHE A 174 -11.859 1.288 -5.375 1.00 0.00 H new ATOM 105 N SER A 175 -9.963 -1.726 -0.965 1.00 0.00 N ATOM 106 CA SER A 175 -8.710 -0.991 -0.581 1.00 0.00 C ATOM 107 C SER A 175 -8.126 -1.498 0.745 1.00 0.00 C ATOM 108 O SER A 175 -6.951 -1.309 1.007 1.00 0.00 O ATOM 109 CB SER A 175 -9.107 0.482 -0.460 1.00 0.00 C ATOM 110 OG SER A 175 -9.659 0.925 -1.695 1.00 0.00 O ATOM 0 H SER A 175 -10.824 -1.192 -0.850 1.00 0.00 H new ATOM 0 HA SER A 175 -7.933 -1.147 -1.330 1.00 0.00 H new ATOM 0 HB2 SER A 175 -9.834 0.610 0.342 1.00 0.00 H new ATOM 0 HB3 SER A 175 -8.237 1.085 -0.201 1.00 0.00 H new ATOM 0 HG SER A 175 -9.606 0.203 -2.355 1.00 0.00 H new ATOM 116 N ILE A 176 -8.925 -2.132 1.571 1.00 0.00 N ATOM 117 CA ILE A 176 -8.424 -2.657 2.888 1.00 0.00 C ATOM 118 C ILE A 176 -7.265 -3.642 2.664 1.00 0.00 C ATOM 119 O ILE A 176 -6.235 -3.541 3.302 1.00 0.00 O ATOM 120 CB ILE A 176 -9.630 -3.354 3.546 1.00 0.00 C ATOM 121 CG1 ILE A 176 -10.652 -2.301 3.995 1.00 0.00 C ATOM 122 CG2 ILE A 176 -9.177 -4.160 4.769 1.00 0.00 C ATOM 123 CD1 ILE A 176 -12.046 -2.930 4.062 1.00 0.00 C ATOM 0 H ILE A 176 -9.913 -2.311 1.390 1.00 0.00 H new ATOM 0 HA ILE A 176 -8.037 -1.861 3.524 1.00 0.00 H new ATOM 0 HB ILE A 176 -10.083 -4.027 2.818 1.00 0.00 H new ATOM 0 HG12 ILE A 176 -10.374 -1.904 4.971 1.00 0.00 H new ATOM 0 HG13 ILE A 176 -10.654 -1.462 3.299 1.00 0.00 H new ATOM 0 HG21 ILE A 176 -10.040 -4.647 5.224 1.00 0.00 H new ATOM 0 HG22 ILE A 176 -8.455 -4.916 4.460 1.00 0.00 H new ATOM 0 HG23 ILE A 176 -8.714 -3.491 5.494 1.00 0.00 H new ATOM 0 HD11 ILE A 176 -12.769 -2.179 4.381 1.00 0.00 H new ATOM 0 HD12 ILE A 176 -12.324 -3.305 3.077 1.00 0.00 H new ATOM 0 HD13 ILE A 176 -12.039 -3.754 4.776 1.00 0.00 H new ATOM 135 N PHE A 177 -7.429 -4.576 1.757 1.00 0.00 N ATOM 136 CA PHE A 177 -6.345 -5.566 1.472 1.00 0.00 C ATOM 137 C PHE A 177 -5.277 -4.915 0.585 1.00 0.00 C ATOM 138 O PHE A 177 -4.123 -5.294 0.635 1.00 0.00 O ATOM 139 CB PHE A 177 -7.019 -6.740 0.748 1.00 0.00 C ATOM 140 CG PHE A 177 -7.765 -7.596 1.747 1.00 0.00 C ATOM 141 CD1 PHE A 177 -9.092 -7.292 2.079 1.00 0.00 C ATOM 142 CD2 PHE A 177 -7.132 -8.695 2.343 1.00 0.00 C ATOM 143 CE1 PHE A 177 -9.783 -8.083 3.004 1.00 0.00 C ATOM 144 CE2 PHE A 177 -7.824 -9.486 3.268 1.00 0.00 C ATOM 145 CZ PHE A 177 -9.149 -9.180 3.598 1.00 0.00 C ATOM 0 H PHE A 177 -8.274 -4.694 1.199 1.00 0.00 H new ATOM 0 HA PHE A 177 -5.850 -5.907 2.382 1.00 0.00 H new ATOM 0 HB2 PHE A 177 -7.707 -6.365 -0.010 1.00 0.00 H new ATOM 0 HB3 PHE A 177 -6.270 -7.339 0.230 1.00 0.00 H new ATOM 0 HD1 PHE A 177 -9.582 -6.446 1.620 1.00 0.00 H new ATOM 0 HD2 PHE A 177 -6.110 -8.932 2.089 1.00 0.00 H new ATOM 0 HE1 PHE A 177 -10.805 -7.847 3.259 1.00 0.00 H new ATOM 0 HE2 PHE A 177 -7.335 -10.333 3.727 1.00 0.00 H new ATOM 0 HZ PHE A 177 -9.682 -9.791 4.311 1.00 0.00 H new ATOM 155 N LEU A 178 -5.653 -3.932 -0.210 1.00 0.00 N ATOM 156 CA LEU A 178 -4.668 -3.237 -1.095 1.00 0.00 C ATOM 157 C LEU A 178 -3.708 -2.432 -0.223 1.00 0.00 C ATOM 158 O LEU A 178 -2.512 -2.504 -0.394 1.00 0.00 O ATOM 159 CB LEU A 178 -5.477 -2.307 -2.011 1.00 0.00 C ATOM 160 CG LEU A 178 -5.903 -3.047 -3.283 1.00 0.00 C ATOM 161 CD1 LEU A 178 -6.819 -2.145 -4.114 1.00 0.00 C ATOM 162 CD2 LEU A 178 -4.667 -3.405 -4.116 1.00 0.00 C ATOM 0 H LEU A 178 -6.609 -3.583 -0.280 1.00 0.00 H new ATOM 0 HA LEU A 178 -4.084 -3.939 -1.690 1.00 0.00 H new ATOM 0 HB2 LEU A 178 -6.358 -1.942 -1.483 1.00 0.00 H new ATOM 0 HB3 LEU A 178 -4.879 -1.434 -2.274 1.00 0.00 H new ATOM 0 HG LEU A 178 -6.431 -3.959 -3.005 1.00 0.00 H new ATOM 0 HD11 LEU A 178 -7.123 -2.670 -5.019 1.00 0.00 H new ATOM 0 HD12 LEU A 178 -7.703 -1.887 -3.530 1.00 0.00 H new ATOM 0 HD13 LEU A 178 -6.285 -1.234 -4.385 1.00 0.00 H new ATOM 0 HD21 LEU A 178 -4.977 -3.931 -5.019 1.00 0.00 H new ATOM 0 HD22 LEU A 178 -4.137 -2.493 -4.391 1.00 0.00 H new ATOM 0 HD23 LEU A 178 -4.007 -4.046 -3.531 1.00 0.00 H new ATOM 174 N LEU A 179 -4.240 -1.687 0.716 1.00 0.00 N ATOM 175 CA LEU A 179 -3.379 -0.875 1.633 1.00 0.00 C ATOM 176 C LEU A 179 -2.565 -1.838 2.505 1.00 0.00 C ATOM 177 O LEU A 179 -1.382 -1.639 2.704 1.00 0.00 O ATOM 178 CB LEU A 179 -4.332 -0.024 2.491 1.00 0.00 C ATOM 179 CG LEU A 179 -3.871 1.442 2.547 1.00 0.00 C ATOM 180 CD1 LEU A 179 -2.434 1.535 3.071 1.00 0.00 C ATOM 181 CD2 LEU A 179 -3.947 2.070 1.150 1.00 0.00 C ATOM 0 H LEU A 179 -5.242 -1.606 0.888 1.00 0.00 H new ATOM 0 HA LEU A 179 -2.685 -0.229 1.095 1.00 0.00 H new ATOM 0 HB2 LEU A 179 -5.340 -0.075 2.079 1.00 0.00 H new ATOM 0 HB3 LEU A 179 -4.379 -0.432 3.501 1.00 0.00 H new ATOM 0 HG LEU A 179 -4.530 1.983 3.225 1.00 0.00 H new ATOM 0 HD11 LEU A 179 -2.125 2.580 3.103 1.00 0.00 H new ATOM 0 HD12 LEU A 179 -2.384 1.111 4.074 1.00 0.00 H new ATOM 0 HD13 LEU A 179 -1.769 0.981 2.409 1.00 0.00 H new ATOM 0 HD21 LEU A 179 -3.619 3.108 1.199 1.00 0.00 H new ATOM 0 HD22 LEU A 179 -3.302 1.517 0.467 1.00 0.00 H new ATOM 0 HD23 LEU A 179 -4.975 2.031 0.789 1.00 0.00 H new ATOM 193 N ALA A 180 -3.192 -2.886 3.004 1.00 0.00 N ATOM 194 CA ALA A 180 -2.457 -3.883 3.847 1.00 0.00 C ATOM 195 C ALA A 180 -1.325 -4.482 3.001 1.00 0.00 C ATOM 196 O ALA A 180 -0.189 -4.554 3.438 1.00 0.00 O ATOM 197 CB ALA A 180 -3.485 -4.954 4.227 1.00 0.00 C ATOM 0 H ALA A 180 -4.181 -3.090 2.861 1.00 0.00 H new ATOM 0 HA ALA A 180 -2.018 -3.444 4.743 1.00 0.00 H new ATOM 0 HB1 ALA A 180 -3.007 -5.714 4.846 1.00 0.00 H new ATOM 0 HB2 ALA A 180 -4.301 -4.494 4.784 1.00 0.00 H new ATOM 0 HB3 ALA A 180 -3.879 -5.418 3.322 1.00 0.00 H new ATOM 203 N LEU A 181 -1.632 -4.892 1.785 1.00 0.00 N ATOM 204 CA LEU A 181 -0.572 -5.470 0.896 1.00 0.00 C ATOM 205 C LEU A 181 0.425 -4.370 0.498 1.00 0.00 C ATOM 206 O LEU A 181 1.606 -4.631 0.370 1.00 0.00 O ATOM 207 CB LEU A 181 -1.292 -6.023 -0.339 1.00 0.00 C ATOM 208 CG LEU A 181 -0.414 -7.080 -1.022 1.00 0.00 C ATOM 209 CD1 LEU A 181 -0.699 -8.459 -0.419 1.00 0.00 C ATOM 210 CD2 LEU A 181 -0.723 -7.110 -2.522 1.00 0.00 C ATOM 0 H LEU A 181 -2.565 -4.850 1.376 1.00 0.00 H new ATOM 0 HA LEU A 181 -0.010 -6.258 1.398 1.00 0.00 H new ATOM 0 HB2 LEU A 181 -2.246 -6.462 -0.049 1.00 0.00 H new ATOM 0 HB3 LEU A 181 -1.512 -5.214 -1.036 1.00 0.00 H new ATOM 0 HG LEU A 181 0.635 -6.828 -0.868 1.00 0.00 H new ATOM 0 HD11 LEU A 181 -0.073 -9.206 -0.907 1.00 0.00 H new ATOM 0 HD12 LEU A 181 -0.478 -8.442 0.648 1.00 0.00 H new ATOM 0 HD13 LEU A 181 -1.749 -8.711 -0.568 1.00 0.00 H new ATOM 0 HD21 LEU A 181 -0.099 -7.861 -3.007 1.00 0.00 H new ATOM 0 HD22 LEU A 181 -1.774 -7.359 -2.672 1.00 0.00 H new ATOM 0 HD23 LEU A 181 -0.516 -6.132 -2.956 1.00 0.00 H new ATOM 222 N LEU A 182 -0.039 -3.147 0.310 1.00 0.00 N ATOM 223 CA LEU A 182 0.880 -2.022 -0.072 1.00 0.00 C ATOM 224 C LEU A 182 1.944 -1.822 1.015 1.00 0.00 C ATOM 225 O LEU A 182 3.092 -1.572 0.709 1.00 0.00 O ATOM 226 CB LEU A 182 0.001 -0.767 -0.208 1.00 0.00 C ATOM 227 CG LEU A 182 0.024 -0.229 -1.648 1.00 0.00 C ATOM 228 CD1 LEU A 182 1.404 0.351 -1.968 1.00 0.00 C ATOM 229 CD2 LEU A 182 -0.301 -1.348 -2.647 1.00 0.00 C ATOM 0 H LEU A 182 -1.020 -2.883 0.406 1.00 0.00 H new ATOM 0 HA LEU A 182 1.403 -2.232 -1.005 1.00 0.00 H new ATOM 0 HB2 LEU A 182 -1.024 -1.004 0.079 1.00 0.00 H new ATOM 0 HB3 LEU A 182 0.354 0.004 0.477 1.00 0.00 H new ATOM 0 HG LEU A 182 -0.730 0.553 -1.734 1.00 0.00 H new ATOM 0 HD11 LEU A 182 1.411 0.730 -2.990 1.00 0.00 H new ATOM 0 HD12 LEU A 182 1.626 1.165 -1.278 1.00 0.00 H new ATOM 0 HD13 LEU A 182 2.159 -0.428 -1.864 1.00 0.00 H new ATOM 0 HD21 LEU A 182 -0.280 -0.948 -3.661 1.00 0.00 H new ATOM 0 HD22 LEU A 182 0.438 -2.144 -2.555 1.00 0.00 H new ATOM 0 HD23 LEU A 182 -1.293 -1.748 -2.435 1.00 0.00 H new ATOM 241 N SER A 183 1.581 -1.938 2.273 1.00 0.00 N ATOM 242 CA SER A 183 2.588 -1.765 3.371 1.00 0.00 C ATOM 243 C SER A 183 3.617 -2.904 3.318 1.00 0.00 C ATOM 244 O SER A 183 4.784 -2.714 3.598 1.00 0.00 O ATOM 245 CB SER A 183 1.801 -1.805 4.682 1.00 0.00 C ATOM 246 OG SER A 183 2.635 -1.335 5.734 1.00 0.00 O ATOM 0 H SER A 183 0.632 -2.145 2.586 1.00 0.00 H new ATOM 0 HA SER A 183 3.136 -0.828 3.275 1.00 0.00 H new ATOM 0 HB2 SER A 183 0.907 -1.186 4.604 1.00 0.00 H new ATOM 0 HB3 SER A 183 1.468 -2.822 4.891 1.00 0.00 H new ATOM 0 HG SER A 183 2.139 -1.355 6.579 1.00 0.00 H new ATOM 252 N CYS A 184 3.174 -4.081 2.953 1.00 0.00 N ATOM 253 CA CYS A 184 4.093 -5.257 2.861 1.00 0.00 C ATOM 254 C CYS A 184 4.979 -5.134 1.614 1.00 0.00 C ATOM 255 O CYS A 184 6.161 -5.418 1.663 1.00 0.00 O ATOM 256 CB CYS A 184 3.179 -6.484 2.760 1.00 0.00 C ATOM 257 SG CYS A 184 4.113 -7.975 3.186 1.00 0.00 S ATOM 0 H CYS A 184 2.203 -4.279 2.712 1.00 0.00 H new ATOM 0 HA CYS A 184 4.759 -5.327 3.721 1.00 0.00 H new ATOM 0 HB2 CYS A 184 2.328 -6.372 3.431 1.00 0.00 H new ATOM 0 HB3 CYS A 184 2.779 -6.570 1.750 1.00 0.00 H new ATOM 0 HG CYS A 184 3.335 -9.013 3.102 1.00 0.00 H new ATOM 263 N ILE A 185 4.418 -4.714 0.501 1.00 0.00 N ATOM 264 CA ILE A 185 5.226 -4.571 -0.758 1.00 0.00 C ATOM 265 C ILE A 185 6.062 -3.278 -0.767 1.00 0.00 C ATOM 266 O ILE A 185 7.027 -3.183 -1.500 1.00 0.00 O ATOM 267 CB ILE A 185 4.242 -4.599 -1.944 1.00 0.00 C ATOM 268 CG1 ILE A 185 3.248 -3.432 -1.863 1.00 0.00 C ATOM 269 CG2 ILE A 185 3.463 -5.918 -1.959 1.00 0.00 C ATOM 270 CD1 ILE A 185 3.685 -2.300 -2.796 1.00 0.00 C ATOM 0 H ILE A 185 3.433 -4.464 0.410 1.00 0.00 H new ATOM 0 HA ILE A 185 5.941 -5.391 -0.828 1.00 0.00 H new ATOM 0 HB ILE A 185 4.826 -4.506 -2.860 1.00 0.00 H new ATOM 0 HG12 ILE A 185 2.250 -3.775 -2.138 1.00 0.00 H new ATOM 0 HG13 ILE A 185 3.188 -3.066 -0.838 1.00 0.00 H new ATOM 0 HG21 ILE A 185 2.772 -5.923 -2.802 1.00 0.00 H new ATOM 0 HG22 ILE A 185 4.160 -6.751 -2.056 1.00 0.00 H new ATOM 0 HG23 ILE A 185 2.902 -6.020 -1.030 1.00 0.00 H new ATOM 0 HD11 ILE A 185 2.972 -1.478 -2.730 1.00 0.00 H new ATOM 0 HD12 ILE A 185 4.674 -1.947 -2.502 1.00 0.00 H new ATOM 0 HD13 ILE A 185 3.721 -2.667 -3.822 1.00 0.00 H new ATOM 282 N THR A 186 5.713 -2.293 0.027 1.00 0.00 N ATOM 283 CA THR A 186 6.506 -1.015 0.044 1.00 0.00 C ATOM 284 C THR A 186 7.820 -1.164 0.840 1.00 0.00 C ATOM 285 O THR A 186 8.713 -0.353 0.684 1.00 0.00 O ATOM 286 CB THR A 186 5.584 0.062 0.649 1.00 0.00 C ATOM 287 OG1 THR A 186 6.048 1.349 0.262 1.00 0.00 O ATOM 288 CG2 THR A 186 5.551 -0.022 2.180 1.00 0.00 C ATOM 0 H THR A 186 4.916 -2.316 0.663 1.00 0.00 H new ATOM 0 HA THR A 186 6.814 -0.737 -0.964 1.00 0.00 H new ATOM 0 HB THR A 186 4.574 -0.108 0.276 1.00 0.00 H new ATOM 0 HG1 THR A 186 5.463 2.036 0.644 1.00 0.00 H new ATOM 0 HG21 THR A 186 4.891 0.752 2.573 1.00 0.00 H new ATOM 0 HG22 THR A 186 5.182 -1.002 2.483 1.00 0.00 H new ATOM 0 HG23 THR A 186 6.557 0.124 2.574 1.00 0.00 H new ATOM 296 N VAL A 187 7.956 -2.174 1.679 1.00 0.00 N ATOM 297 CA VAL A 187 9.228 -2.344 2.466 1.00 0.00 C ATOM 298 C VAL A 187 10.441 -2.507 1.519 1.00 0.00 C ATOM 299 O VAL A 187 11.391 -1.750 1.637 1.00 0.00 O ATOM 300 CB VAL A 187 9.033 -3.580 3.362 1.00 0.00 C ATOM 301 CG1 VAL A 187 10.318 -3.858 4.149 1.00 0.00 C ATOM 302 CG2 VAL A 187 7.893 -3.328 4.355 1.00 0.00 C ATOM 0 H VAL A 187 7.244 -2.884 1.851 1.00 0.00 H new ATOM 0 HA VAL A 187 9.435 -1.465 3.076 1.00 0.00 H new ATOM 0 HB VAL A 187 8.792 -4.436 2.731 1.00 0.00 H new ATOM 0 HG11 VAL A 187 10.175 -4.734 4.782 1.00 0.00 H new ATOM 0 HG12 VAL A 187 11.137 -4.042 3.454 1.00 0.00 H new ATOM 0 HG13 VAL A 187 10.557 -2.996 4.772 1.00 0.00 H new ATOM 0 HG21 VAL A 187 7.760 -4.206 4.986 1.00 0.00 H new ATOM 0 HG22 VAL A 187 8.136 -2.467 4.978 1.00 0.00 H new ATOM 0 HG23 VAL A 187 6.971 -3.131 3.808 1.00 0.00 H new ATOM 312 N PRO A 188 10.389 -3.466 0.607 1.00 0.00 N ATOM 313 CA PRO A 188 11.524 -3.666 -0.344 1.00 0.00 C ATOM 314 C PRO A 188 11.644 -2.480 -1.315 1.00 0.00 C ATOM 315 O PRO A 188 12.727 -2.161 -1.772 1.00 0.00 O ATOM 316 CB PRO A 188 11.173 -4.967 -1.067 1.00 0.00 C ATOM 317 CG PRO A 188 9.689 -5.070 -0.958 1.00 0.00 C ATOM 318 CD PRO A 188 9.313 -4.443 0.356 1.00 0.00 C ATOM 0 HA PRO A 188 12.492 -3.724 0.153 1.00 0.00 H new ATOM 0 HB2 PRO A 188 11.493 -4.940 -2.109 1.00 0.00 H new ATOM 0 HB3 PRO A 188 11.665 -5.823 -0.604 1.00 0.00 H new ATOM 0 HG2 PRO A 188 9.203 -4.555 -1.787 1.00 0.00 H new ATOM 0 HG3 PRO A 188 9.368 -6.111 -0.997 1.00 0.00 H new ATOM 0 HD2 PRO A 188 8.338 -3.958 0.302 1.00 0.00 H new ATOM 0 HD3 PRO A 188 9.256 -5.187 1.151 1.00 0.00 H new ATOM 326 N VAL A 189 10.544 -1.828 -1.618 1.00 0.00 N ATOM 327 CA VAL A 189 10.574 -0.651 -2.550 1.00 0.00 C ATOM 328 C VAL A 189 11.372 0.486 -1.899 1.00 0.00 C ATOM 329 O VAL A 189 12.188 1.126 -2.540 1.00 0.00 O ATOM 330 CB VAL A 189 9.104 -0.249 -2.783 1.00 0.00 C ATOM 331 CG1 VAL A 189 9.026 1.030 -3.626 1.00 0.00 C ATOM 332 CG2 VAL A 189 8.369 -1.371 -3.527 1.00 0.00 C ATOM 0 H VAL A 189 9.619 -2.062 -1.257 1.00 0.00 H new ATOM 0 HA VAL A 189 11.056 -0.883 -3.500 1.00 0.00 H new ATOM 0 HB VAL A 189 8.639 -0.075 -1.813 1.00 0.00 H new ATOM 0 HG11 VAL A 189 7.982 1.300 -3.781 1.00 0.00 H new ATOM 0 HG12 VAL A 189 9.537 1.840 -3.106 1.00 0.00 H new ATOM 0 HG13 VAL A 189 9.504 0.860 -4.591 1.00 0.00 H new ATOM 0 HG21 VAL A 189 7.331 -1.081 -3.689 1.00 0.00 H new ATOM 0 HG22 VAL A 189 8.851 -1.546 -4.489 1.00 0.00 H new ATOM 0 HG23 VAL A 189 8.402 -2.284 -2.933 1.00 0.00 H new ATOM 342 N SER A 190 11.142 0.720 -0.630 1.00 0.00 N ATOM 343 CA SER A 190 11.877 1.800 0.108 1.00 0.00 C ATOM 344 C SER A 190 13.378 1.482 0.134 1.00 0.00 C ATOM 345 O SER A 190 14.207 2.358 -0.014 1.00 0.00 O ATOM 346 CB SER A 190 11.302 1.812 1.528 1.00 0.00 C ATOM 347 OG SER A 190 9.980 2.342 1.499 1.00 0.00 O ATOM 0 H SER A 190 10.468 0.203 -0.065 1.00 0.00 H new ATOM 0 HA SER A 190 11.758 2.772 -0.370 1.00 0.00 H new ATOM 0 HB2 SER A 190 11.292 0.801 1.936 1.00 0.00 H new ATOM 0 HB3 SER A 190 11.933 2.414 2.182 1.00 0.00 H new ATOM 0 HG SER A 190 9.352 1.639 1.232 1.00 0.00 H new ATOM 353 N ALA A 191 13.714 0.226 0.308 1.00 0.00 N ATOM 354 CA ALA A 191 15.152 -0.201 0.338 1.00 0.00 C ATOM 355 C ALA A 191 15.803 -0.013 -1.043 1.00 0.00 C ATOM 356 O ALA A 191 17.006 0.135 -1.150 1.00 0.00 O ATOM 357 CB ALA A 191 15.138 -1.679 0.737 1.00 0.00 C ATOM 0 H ALA A 191 13.044 -0.533 0.432 1.00 0.00 H new ATOM 0 HA ALA A 191 15.734 0.396 1.040 1.00 0.00 H new ATOM 0 HB1 ALA A 191 16.160 -2.055 0.778 1.00 0.00 H new ATOM 0 HB2 ALA A 191 14.672 -1.787 1.717 1.00 0.00 H new ATOM 0 HB3 ALA A 191 14.571 -2.249 0.001 1.00 0.00 H new ATOM 363 N ALA A 192 15.012 -0.012 -2.087 1.00 0.00 N ATOM 364 CA ALA A 192 15.553 0.176 -3.469 1.00 0.00 C ATOM 365 C ALA A 192 15.844 1.666 -3.707 1.00 0.00 C ATOM 366 O ALA A 192 16.824 2.014 -4.338 1.00 0.00 O ATOM 367 CB ALA A 192 14.457 -0.327 -4.414 1.00 0.00 C ATOM 0 H ALA A 192 14.001 -0.135 -2.040 1.00 0.00 H new ATOM 0 HA ALA A 192 16.485 -0.366 -3.629 1.00 0.00 H new ATOM 0 HB1 ALA A 192 14.789 -0.218 -5.447 1.00 0.00 H new ATOM 0 HB2 ALA A 192 14.253 -1.378 -4.208 1.00 0.00 H new ATOM 0 HB3 ALA A 192 13.549 0.256 -4.261 1.00 0.00 H new ATOM 373 N GLN A 193 15.001 2.544 -3.205 1.00 0.00 N ATOM 374 CA GLN A 193 15.225 4.014 -3.393 1.00 0.00 C ATOM 375 C GLN A 193 16.370 4.505 -2.493 1.00 0.00 C ATOM 376 O GLN A 193 17.125 5.373 -2.886 1.00 0.00 O ATOM 377 CB GLN A 193 13.905 4.700 -3.022 1.00 0.00 C ATOM 378 CG GLN A 193 13.817 6.049 -3.745 1.00 0.00 C ATOM 379 CD GLN A 193 12.357 6.502 -3.854 1.00 0.00 C ATOM 380 OE1 GLN A 193 11.976 7.496 -3.270 1.00 0.00 O ATOM 381 NE2 GLN A 193 11.515 5.817 -4.581 1.00 0.00 N ATOM 0 H GLN A 193 14.166 2.302 -2.672 1.00 0.00 H new ATOM 0 HA GLN A 193 15.511 4.244 -4.419 1.00 0.00 H new ATOM 0 HB2 GLN A 193 13.062 4.068 -3.302 1.00 0.00 H new ATOM 0 HB3 GLN A 193 13.849 4.848 -1.944 1.00 0.00 H new ATOM 0 HG2 GLN A 193 14.397 6.797 -3.205 1.00 0.00 H new ATOM 0 HG3 GLN A 193 14.254 5.965 -4.740 1.00 0.00 H new ATOM 0 HE21 GLN A 193 11.829 4.981 -5.074 1.00 0.00 H new ATOM 0 HE22 GLN A 193 10.543 6.118 -4.656 1.00 0.00 H new ATOM 390 N VAL A 194 16.507 3.963 -1.300 1.00 0.00 N ATOM 391 CA VAL A 194 17.619 4.410 -0.388 1.00 0.00 C ATOM 392 C VAL A 194 18.987 3.882 -0.861 1.00 0.00 C ATOM 393 O VAL A 194 20.015 4.292 -0.351 1.00 0.00 O ATOM 394 CB VAL A 194 17.291 3.899 1.030 1.00 0.00 C ATOM 395 CG1 VAL A 194 16.003 4.550 1.542 1.00 0.00 C ATOM 396 CG2 VAL A 194 17.130 2.373 1.043 1.00 0.00 C ATOM 0 H VAL A 194 15.902 3.235 -0.920 1.00 0.00 H new ATOM 0 HA VAL A 194 17.690 5.498 -0.396 1.00 0.00 H new ATOM 0 HB VAL A 194 18.121 4.169 1.683 1.00 0.00 H new ATOM 0 HG11 VAL A 194 15.782 4.181 2.544 1.00 0.00 H new ATOM 0 HG12 VAL A 194 16.130 5.632 1.574 1.00 0.00 H new ATOM 0 HG13 VAL A 194 15.179 4.301 0.874 1.00 0.00 H new ATOM 0 HG21 VAL A 194 16.899 2.040 2.055 1.00 0.00 H new ATOM 0 HG22 VAL A 194 16.319 2.087 0.373 1.00 0.00 H new ATOM 0 HG23 VAL A 194 18.057 1.906 0.710 1.00 0.00 H new ATOM 406 N LYS A 195 19.012 2.987 -1.824 1.00 0.00 N ATOM 407 CA LYS A 195 20.306 2.438 -2.332 1.00 0.00 C ATOM 408 C LYS A 195 20.641 3.058 -3.697 1.00 0.00 C ATOM 409 O LYS A 195 19.892 2.842 -4.640 1.00 0.00 O ATOM 410 CB LYS A 195 20.096 0.922 -2.440 1.00 0.00 C ATOM 411 CG LYS A 195 20.523 0.252 -1.131 1.00 0.00 C ATOM 412 CD LYS A 195 20.131 -1.228 -1.160 1.00 0.00 C ATOM 413 CE LYS A 195 20.890 -1.983 -0.061 1.00 0.00 C ATOM 414 NZ LYS A 195 20.245 -3.327 0.018 1.00 0.00 N ATOM 415 OXT LYS A 195 21.643 3.745 -3.776 1.00 0.00 O ATOM 0 H LYS A 195 18.181 2.612 -2.282 1.00 0.00 H new ATOM 0 HA LYS A 195 21.142 2.669 -1.672 1.00 0.00 H new ATOM 0 HB2 LYS A 195 19.049 0.703 -2.648 1.00 0.00 H new ATOM 0 HB3 LYS A 195 20.676 0.522 -3.272 1.00 0.00 H new ATOM 0 HG2 LYS A 195 21.600 0.351 -0.995 1.00 0.00 H new ATOM 0 HG3 LYS A 195 20.048 0.748 -0.285 1.00 0.00 H new ATOM 0 HD2 LYS A 195 19.056 -1.333 -1.012 1.00 0.00 H new ATOM 0 HD3 LYS A 195 20.361 -1.657 -2.135 1.00 0.00 H new ATOM 0 HE2 LYS A 195 21.949 -2.070 -0.304 1.00 0.00 H new ATOM 0 HE3 LYS A 195 20.824 -1.459 0.893 1.00 0.00 H new ATOM 0 HZ1 LYS A 195 20.716 -3.895 0.751 1.00 0.00 H new ATOM 0 HZ2 LYS A 195 19.239 -3.216 0.259 1.00 0.00 H new ATOM 0 HZ3 LYS A 195 20.330 -3.807 -0.901 1.00 0.00 H new TER 429 LYS A 195