USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 206 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 7 SER OG : rot 180:sc= 0.725 USER MOD Set 1.2: A 11 LYS NZ :NH3+ 140:sc= 1.91 (180deg=1.11) USER MOD Single : A 1 PHE N :NH3+ -152:sc= -0.449 (180deg=-0.799) USER MOD Single : A 15 LYS NZ :NH3+ -144:sc= 2.2 (180deg=0.696) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 144:sc= 1.5 (180deg=1.05) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 1.856 -0.809 -1.999 1.00 0.00 N ATOM 2 CA PHE A 1 1.367 0.135 -1.021 1.00 0.00 C ATOM 3 C PHE A 1 1.450 1.544 -1.564 1.00 0.00 C ATOM 4 O PHE A 1 0.784 2.464 -1.097 1.00 0.00 O ATOM 5 CB PHE A 1 2.167 0.046 0.303 1.00 0.00 C ATOM 6 CG PHE A 1 2.033 -1.328 0.897 1.00 0.00 C ATOM 7 CD1 PHE A 1 3.111 -2.229 0.877 1.00 0.00 C ATOM 8 CD2 PHE A 1 0.821 -1.730 1.484 1.00 0.00 C ATOM 9 CE1 PHE A 1 2.980 -3.511 1.428 1.00 0.00 C ATOM 10 CE2 PHE A 1 0.686 -3.010 2.037 1.00 0.00 C ATOM 11 CZ PHE A 1 1.766 -3.901 2.008 1.00 0.00 C ATOM 0 H1 PHE A 1 1.390 -1.728 -1.858 1.00 0.00 H new ATOM 0 H2 PHE A 1 1.647 -0.458 -2.955 1.00 0.00 H new ATOM 0 H3 PHE A 1 2.884 -0.922 -1.889 1.00 0.00 H new ATOM 0 HA PHE A 1 0.327 -0.117 -0.813 1.00 0.00 H new ATOM 0 HB2 PHE A 1 3.218 0.269 0.118 1.00 0.00 H new ATOM 0 HB3 PHE A 1 1.802 0.793 1.008 1.00 0.00 H new ATOM 0 HD1 PHE A 1 4.049 -1.931 0.433 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -0.014 -1.046 1.509 1.00 0.00 H new ATOM 0 HE1 PHE A 1 3.814 -4.197 1.405 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -0.250 -3.309 2.485 1.00 0.00 H new ATOM 0 HZ PHE A 1 1.663 -4.889 2.433 1.00 0.00 H new ATOM 21 N LEU A 2 2.307 1.752 -2.578 1.00 0.00 N ATOM 22 CA LEU A 2 2.614 3.046 -3.147 1.00 0.00 C ATOM 23 C LEU A 2 1.401 3.758 -3.770 1.00 0.00 C ATOM 24 O LEU A 2 0.598 3.112 -4.449 1.00 0.00 O ATOM 25 CB LEU A 2 3.735 2.950 -4.221 1.00 0.00 C ATOM 26 CG LEU A 2 5.146 2.592 -3.694 1.00 0.00 C ATOM 27 CD1 LEU A 2 5.326 1.109 -3.326 1.00 0.00 C ATOM 28 CD2 LEU A 2 6.204 2.976 -4.741 1.00 0.00 C ATOM 0 H LEU A 2 2.814 0.990 -3.028 1.00 0.00 H new ATOM 0 HA LEU A 2 2.952 3.642 -2.299 1.00 0.00 H new ATOM 0 HB2 LEU A 2 3.443 2.202 -4.958 1.00 0.00 H new ATOM 0 HB3 LEU A 2 3.795 3.905 -4.743 1.00 0.00 H new ATOM 0 HG LEU A 2 5.271 3.161 -2.773 1.00 0.00 H new ATOM 0 HD11 LEU A 2 6.342 0.944 -2.966 1.00 0.00 H new ATOM 0 HD12 LEU A 2 4.616 0.839 -2.544 1.00 0.00 H new ATOM 0 HD13 LEU A 2 5.148 0.491 -4.206 1.00 0.00 H new ATOM 0 HD21 LEU A 2 7.196 2.722 -4.366 1.00 0.00 H new ATOM 0 HD22 LEU A 2 6.015 2.431 -5.666 1.00 0.00 H new ATOM 0 HD23 LEU A 2 6.152 4.047 -4.934 1.00 0.00 H new ATOM 40 N PRO A 3 1.233 5.088 -3.662 1.00 0.00 N ATOM 41 CA PRO A 3 0.053 5.802 -4.168 1.00 0.00 C ATOM 42 C PRO A 3 0.019 5.845 -5.686 1.00 0.00 C ATOM 43 O PRO A 3 -0.973 6.270 -6.280 1.00 0.00 O ATOM 44 CB PRO A 3 0.179 7.207 -3.553 1.00 0.00 C ATOM 45 CG PRO A 3 1.678 7.380 -3.293 1.00 0.00 C ATOM 46 CD PRO A 3 2.105 5.973 -2.882 1.00 0.00 C ATOM 0 HA PRO A 3 -0.880 5.310 -3.892 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -0.197 7.972 -4.232 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -0.396 7.289 -2.630 1.00 0.00 H new ATOM 0 HG2 PRO A 3 2.208 7.722 -4.182 1.00 0.00 H new ATOM 0 HG3 PRO A 3 1.872 8.109 -2.507 1.00 0.00 H new ATOM 0 HD2 PRO A 3 3.157 5.795 -3.107 1.00 0.00 H new ATOM 0 HD3 PRO A 3 1.977 5.815 -1.811 1.00 0.00 H new ATOM 54 N ILE A 4 1.086 5.359 -6.343 1.00 0.00 N ATOM 55 CA ILE A 4 1.160 5.079 -7.763 1.00 0.00 C ATOM 56 C ILE A 4 0.090 4.074 -8.163 1.00 0.00 C ATOM 57 O ILE A 4 -0.593 4.256 -9.167 1.00 0.00 O ATOM 58 CB ILE A 4 2.549 4.560 -8.144 1.00 0.00 C ATOM 59 CG1 ILE A 4 3.652 5.544 -7.673 1.00 0.00 C ATOM 60 CG2 ILE A 4 2.621 4.332 -9.673 1.00 0.00 C ATOM 61 CD1 ILE A 4 5.077 5.025 -7.906 1.00 0.00 C ATOM 0 H ILE A 4 1.959 5.144 -5.861 1.00 0.00 H new ATOM 0 HA ILE A 4 0.984 6.009 -8.303 1.00 0.00 H new ATOM 0 HB ILE A 4 2.722 3.608 -7.642 1.00 0.00 H new ATOM 0 HG12 ILE A 4 3.529 6.492 -8.197 1.00 0.00 H new ATOM 0 HG13 ILE A 4 3.517 5.747 -6.611 1.00 0.00 H new ATOM 0 HG21 ILE A 4 3.611 3.963 -9.940 1.00 0.00 H new ATOM 0 HG22 ILE A 4 1.869 3.600 -9.967 1.00 0.00 H new ATOM 0 HG23 ILE A 4 2.433 5.273 -10.190 1.00 0.00 H new ATOM 0 HD11 ILE A 4 5.796 5.764 -7.553 1.00 0.00 H new ATOM 0 HD12 ILE A 4 5.218 4.092 -7.360 1.00 0.00 H new ATOM 0 HD13 ILE A 4 5.231 4.849 -8.971 1.00 0.00 H new ATOM 73 N LEU A 5 -0.137 3.024 -7.344 1.00 0.00 N ATOM 74 CA LEU A 5 -1.157 2.012 -7.569 1.00 0.00 C ATOM 75 C LEU A 5 -2.566 2.584 -7.561 1.00 0.00 C ATOM 76 O LEU A 5 -3.365 2.317 -8.456 1.00 0.00 O ATOM 77 CB LEU A 5 -1.046 0.897 -6.501 1.00 0.00 C ATOM 78 CG LEU A 5 0.332 0.200 -6.439 1.00 0.00 C ATOM 79 CD1 LEU A 5 0.363 -0.793 -5.269 1.00 0.00 C ATOM 80 CD2 LEU A 5 0.691 -0.516 -7.750 1.00 0.00 C ATOM 0 H LEU A 5 0.403 2.865 -6.493 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.978 1.601 -8.562 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -1.266 1.326 -5.523 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -1.810 0.145 -6.699 1.00 0.00 H new ATOM 0 HG LEU A 5 1.081 0.977 -6.285 1.00 0.00 H new ATOM 0 HD11 LEU A 5 1.337 -1.281 -5.231 1.00 0.00 H new ATOM 0 HD12 LEU A 5 0.188 -0.260 -4.335 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -0.414 -1.545 -5.409 1.00 0.00 H new ATOM 0 HD21 LEU A 5 1.668 -0.988 -7.651 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -0.059 -1.277 -7.966 1.00 0.00 H new ATOM 0 HD23 LEU A 5 0.719 0.208 -8.564 1.00 0.00 H new ATOM 92 N ALA A 6 -2.881 3.460 -6.584 1.00 0.00 N ATOM 93 CA ALA A 6 -4.130 4.196 -6.521 1.00 0.00 C ATOM 94 C ALA A 6 -4.319 5.136 -7.707 1.00 0.00 C ATOM 95 O ALA A 6 -5.382 5.208 -8.326 1.00 0.00 O ATOM 96 CB ALA A 6 -4.182 4.990 -5.201 1.00 0.00 C ATOM 0 H ALA A 6 -2.252 3.669 -5.809 1.00 0.00 H new ATOM 0 HA ALA A 6 -4.944 3.473 -6.562 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -5.118 5.546 -5.147 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -4.120 4.301 -4.359 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -3.344 5.686 -5.162 1.00 0.00 H new ATOM 102 N SER A 7 -3.248 5.855 -8.104 1.00 0.00 N ATOM 103 CA SER A 7 -3.264 6.697 -9.291 1.00 0.00 C ATOM 104 C SER A 7 -3.499 5.916 -10.575 1.00 0.00 C ATOM 105 O SER A 7 -4.318 6.324 -11.398 1.00 0.00 O ATOM 106 CB SER A 7 -1.973 7.549 -9.428 1.00 0.00 C ATOM 107 OG SER A 7 -2.104 8.592 -10.408 1.00 0.00 O ATOM 0 H SER A 7 -2.358 5.860 -7.605 1.00 0.00 H new ATOM 0 HA SER A 7 -4.112 7.367 -9.147 1.00 0.00 H new ATOM 0 HB2 SER A 7 -1.729 7.991 -8.462 1.00 0.00 H new ATOM 0 HB3 SER A 7 -1.141 6.900 -9.701 1.00 0.00 H new ATOM 0 HG SER A 7 -1.268 9.101 -10.457 1.00 0.00 H new ATOM 113 N LEU A 8 -2.835 4.756 -10.765 1.00 0.00 N ATOM 114 CA LEU A 8 -3.070 3.845 -11.875 1.00 0.00 C ATOM 115 C LEU A 8 -4.478 3.275 -11.881 1.00 0.00 C ATOM 116 O LEU A 8 -5.142 3.284 -12.915 1.00 0.00 O ATOM 117 CB LEU A 8 -2.059 2.671 -11.865 1.00 0.00 C ATOM 118 CG LEU A 8 -0.612 3.066 -12.229 1.00 0.00 C ATOM 119 CD1 LEU A 8 0.344 1.904 -11.919 1.00 0.00 C ATOM 120 CD2 LEU A 8 -0.474 3.480 -13.703 1.00 0.00 C ATOM 0 H LEU A 8 -2.107 4.431 -10.129 1.00 0.00 H new ATOM 0 HA LEU A 8 -2.937 4.442 -12.777 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -2.059 2.217 -10.874 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -2.401 1.909 -12.565 1.00 0.00 H new ATOM 0 HG LEU A 8 -0.349 3.932 -11.621 1.00 0.00 H new ATOM 0 HD11 LEU A 8 1.363 2.192 -12.179 1.00 0.00 H new ATOM 0 HD12 LEU A 8 0.294 1.665 -10.857 1.00 0.00 H new ATOM 0 HD13 LEU A 8 0.054 1.029 -12.501 1.00 0.00 H new ATOM 0 HD21 LEU A 8 0.562 3.749 -13.910 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -0.768 2.649 -14.344 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -1.118 4.337 -13.902 1.00 0.00 H new ATOM 132 N ALA A 9 -5.001 2.839 -10.717 1.00 0.00 N ATOM 133 CA ALA A 9 -6.349 2.325 -10.559 1.00 0.00 C ATOM 134 C ALA A 9 -7.421 3.332 -10.956 1.00 0.00 C ATOM 135 O ALA A 9 -8.374 3.003 -11.656 1.00 0.00 O ATOM 136 CB ALA A 9 -6.564 1.881 -9.100 1.00 0.00 C ATOM 0 H ALA A 9 -4.471 2.841 -9.845 1.00 0.00 H new ATOM 0 HA ALA A 9 -6.449 1.475 -11.234 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -7.577 1.495 -8.983 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -5.847 1.100 -8.848 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -6.421 2.733 -8.436 1.00 0.00 H new ATOM 142 N ALA A 10 -7.250 4.615 -10.591 1.00 0.00 N ATOM 143 CA ALA A 10 -8.121 5.686 -11.032 1.00 0.00 C ATOM 144 C ALA A 10 -8.172 5.877 -12.553 1.00 0.00 C ATOM 145 O ALA A 10 -9.228 6.115 -13.134 1.00 0.00 O ATOM 146 CB ALA A 10 -7.686 6.995 -10.345 1.00 0.00 C ATOM 0 H ALA A 10 -6.496 4.926 -9.978 1.00 0.00 H new ATOM 0 HA ALA A 10 -9.134 5.406 -10.744 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -8.334 7.809 -10.669 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -7.760 6.880 -9.264 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -6.655 7.223 -10.616 1.00 0.00 H new ATOM 152 N LYS A 11 -7.027 5.772 -13.265 1.00 0.00 N ATOM 153 CA LYS A 11 -7.037 5.860 -14.721 1.00 0.00 C ATOM 154 C LYS A 11 -7.567 4.588 -15.385 1.00 0.00 C ATOM 155 O LYS A 11 -8.350 4.630 -16.341 1.00 0.00 O ATOM 156 CB LYS A 11 -5.630 6.148 -15.327 1.00 0.00 C ATOM 157 CG LYS A 11 -4.738 7.161 -14.580 1.00 0.00 C ATOM 158 CD LYS A 11 -5.355 8.546 -14.302 1.00 0.00 C ATOM 159 CE LYS A 11 -4.461 9.445 -13.428 1.00 0.00 C ATOM 160 NZ LYS A 11 -4.430 8.952 -12.035 1.00 0.00 N ATOM 0 H LYS A 11 -6.105 5.629 -12.853 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.703 6.697 -14.929 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.089 5.204 -15.391 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.768 6.506 -16.347 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.445 6.720 -13.627 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.825 7.304 -15.159 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.547 9.048 -15.250 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.319 8.415 -13.810 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.450 9.466 -13.834 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -4.835 10.469 -13.449 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -3.465 9.039 -11.657 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.081 9.516 -11.453 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.722 7.954 -12.013 1.00 0.00 H new ATOM 174 N PHE A 12 -7.101 3.421 -14.891 1.00 0.00 N ATOM 175 CA PHE A 12 -7.142 2.163 -15.605 1.00 0.00 C ATOM 176 C PHE A 12 -8.188 1.189 -15.081 1.00 0.00 C ATOM 177 O PHE A 12 -8.570 0.259 -15.783 1.00 0.00 O ATOM 178 CB PHE A 12 -5.730 1.520 -15.533 1.00 0.00 C ATOM 179 CG PHE A 12 -5.500 0.532 -16.644 1.00 0.00 C ATOM 180 CD1 PHE A 12 -5.281 0.985 -17.956 1.00 0.00 C ATOM 181 CD2 PHE A 12 -5.482 -0.847 -16.387 1.00 0.00 C ATOM 182 CE1 PHE A 12 -5.045 0.075 -18.994 1.00 0.00 C ATOM 183 CE2 PHE A 12 -5.248 -1.762 -17.422 1.00 0.00 C ATOM 184 CZ PHE A 12 -5.024 -1.299 -18.724 1.00 0.00 C ATOM 0 H PHE A 12 -6.681 3.344 -13.965 1.00 0.00 H new ATOM 0 HA PHE A 12 -7.433 2.378 -16.633 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -4.973 2.303 -15.582 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -5.609 1.019 -14.572 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -5.295 2.044 -18.166 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -5.650 -1.207 -15.383 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -4.880 0.432 -20.000 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -5.240 -2.822 -17.216 1.00 0.00 H new ATOM 0 HZ PHE A 12 -4.835 -2.002 -19.521 1.00 0.00 H new ATOM 194 N GLY A 13 -8.745 1.390 -13.871 1.00 0.00 N ATOM 195 CA GLY A 13 -9.908 0.653 -13.362 1.00 0.00 C ATOM 196 C GLY A 13 -11.113 0.684 -14.278 1.00 0.00 C ATOM 197 O GLY A 13 -11.547 -0.370 -14.750 1.00 0.00 O ATOM 0 H GLY A 13 -8.390 2.082 -13.212 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -9.621 -0.385 -13.193 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -10.191 1.067 -12.394 1.00 0.00 H new ATOM 201 N PRO A 14 -11.635 1.853 -14.653 1.00 0.00 N ATOM 202 CA PRO A 14 -12.620 1.971 -15.727 1.00 0.00 C ATOM 203 C PRO A 14 -11.942 1.913 -17.095 1.00 0.00 C ATOM 204 O PRO A 14 -12.141 2.799 -17.926 1.00 0.00 O ATOM 205 CB PRO A 14 -13.270 3.341 -15.445 1.00 0.00 C ATOM 206 CG PRO A 14 -12.177 4.158 -14.753 1.00 0.00 C ATOM 207 CD PRO A 14 -11.468 3.107 -13.903 1.00 0.00 C ATOM 0 HA PRO A 14 -13.351 1.163 -15.750 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -13.598 3.820 -16.367 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -14.149 3.238 -14.809 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -11.501 4.622 -15.471 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -12.594 4.959 -14.143 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -10.414 3.351 -13.767 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -11.909 3.037 -12.909 1.00 0.00 H new ATOM 215 N LYS A 15 -11.129 0.868 -17.328 1.00 0.00 N ATOM 216 CA LYS A 15 -10.582 0.407 -18.593 1.00 0.00 C ATOM 217 C LYS A 15 -10.538 -1.104 -18.461 1.00 0.00 C ATOM 218 O LYS A 15 -11.160 -1.831 -19.230 1.00 0.00 O ATOM 219 CB LYS A 15 -9.144 0.903 -18.953 1.00 0.00 C ATOM 220 CG LYS A 15 -8.922 2.422 -18.882 1.00 0.00 C ATOM 221 CD LYS A 15 -9.716 3.245 -19.911 1.00 0.00 C ATOM 222 CE LYS A 15 -9.806 4.740 -19.570 1.00 0.00 C ATOM 223 NZ LYS A 15 -10.398 4.908 -18.225 1.00 0.00 N ATOM 0 H LYS A 15 -10.816 0.278 -16.557 1.00 0.00 H new ATOM 0 HA LYS A 15 -11.210 0.803 -19.391 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -8.435 0.420 -18.281 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -8.907 0.567 -19.962 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -9.187 2.766 -17.882 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -7.860 2.625 -19.018 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -9.251 3.132 -20.890 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -10.724 2.838 -19.989 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -8.814 5.191 -19.600 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -10.414 5.257 -20.313 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -10.999 5.757 -18.214 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -10.973 4.073 -17.992 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -9.639 5.012 -17.522 1.00 0.00 H new ATOM 237 N LEU A 16 -9.816 -1.591 -17.424 1.00 0.00 N ATOM 238 CA LEU A 16 -9.492 -2.975 -17.118 1.00 0.00 C ATOM 239 C LEU A 16 -10.689 -3.898 -17.076 1.00 0.00 C ATOM 240 O LEU A 16 -10.650 -4.982 -17.648 1.00 0.00 O ATOM 241 CB LEU A 16 -8.717 -3.021 -15.774 1.00 0.00 C ATOM 242 CG LEU A 16 -8.075 -4.374 -15.383 1.00 0.00 C ATOM 243 CD1 LEU A 16 -6.832 -4.133 -14.511 1.00 0.00 C ATOM 244 CD2 LEU A 16 -9.027 -5.314 -14.624 1.00 0.00 C ATOM 0 H LEU A 16 -9.418 -0.958 -16.730 1.00 0.00 H new ATOM 0 HA LEU A 16 -8.875 -3.348 -17.936 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -7.929 -2.269 -15.811 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -9.401 -2.727 -14.978 1.00 0.00 H new ATOM 0 HG LEU A 16 -7.813 -4.862 -16.322 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -6.386 -5.090 -14.240 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -6.107 -3.539 -15.068 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -7.121 -3.598 -13.606 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -8.507 -6.242 -14.384 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -9.355 -4.833 -13.703 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -9.894 -5.535 -15.247 1.00 0.00 H new ATOM 256 N PHE A 17 -11.817 -3.461 -16.478 1.00 0.00 N ATOM 257 CA PHE A 17 -13.061 -4.218 -16.434 1.00 0.00 C ATOM 258 C PHE A 17 -13.564 -4.608 -17.832 1.00 0.00 C ATOM 259 O PHE A 17 -13.977 -5.736 -18.086 1.00 0.00 O ATOM 260 CB PHE A 17 -14.120 -3.367 -15.680 1.00 0.00 C ATOM 261 CG PHE A 17 -15.362 -4.155 -15.365 1.00 0.00 C ATOM 262 CD1 PHE A 17 -15.373 -5.059 -14.291 1.00 0.00 C ATOM 263 CD2 PHE A 17 -16.525 -3.999 -16.138 1.00 0.00 C ATOM 264 CE1 PHE A 17 -16.527 -5.795 -13.990 1.00 0.00 C ATOM 265 CE2 PHE A 17 -17.680 -4.734 -15.842 1.00 0.00 C ATOM 266 CZ PHE A 17 -17.681 -5.631 -14.766 1.00 0.00 C ATOM 0 H PHE A 17 -11.878 -2.557 -16.009 1.00 0.00 H new ATOM 0 HA PHE A 17 -12.882 -5.156 -15.909 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -13.687 -2.989 -14.754 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -14.385 -2.500 -16.285 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -14.484 -5.188 -13.691 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -16.528 -3.307 -16.967 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -16.526 -6.487 -13.161 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -18.569 -4.609 -16.443 1.00 0.00 H new ATOM 0 HZ PHE A 17 -18.572 -6.196 -14.535 1.00 0.00 H new ATOM 276 N CYS A 18 -13.462 -3.688 -18.809 1.00 0.00 N ATOM 277 CA CYS A 18 -13.803 -3.974 -20.189 1.00 0.00 C ATOM 278 C CYS A 18 -12.727 -4.737 -20.939 1.00 0.00 C ATOM 279 O CYS A 18 -13.004 -5.328 -21.981 1.00 0.00 O ATOM 280 CB CYS A 18 -14.079 -2.662 -20.967 1.00 0.00 C ATOM 281 SG CYS A 18 -15.721 -1.987 -20.584 1.00 0.00 S ATOM 0 H CYS A 18 -13.141 -2.733 -18.651 1.00 0.00 H new ATOM 0 HA CYS A 18 -14.693 -4.602 -20.137 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -13.316 -1.925 -20.719 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -14.004 -2.851 -22.038 1.00 0.00 H new ATOM 286 N LEU A 19 -11.475 -4.765 -20.447 1.00 0.00 N ATOM 287 CA LEU A 19 -10.391 -5.503 -21.072 1.00 0.00 C ATOM 288 C LEU A 19 -10.439 -6.988 -20.755 1.00 0.00 C ATOM 289 O LEU A 19 -9.918 -7.793 -21.524 1.00 0.00 O ATOM 290 CB LEU A 19 -9.005 -4.928 -20.698 1.00 0.00 C ATOM 291 CG LEU A 19 -8.762 -3.487 -21.199 1.00 0.00 C ATOM 292 CD1 LEU A 19 -7.423 -2.956 -20.670 1.00 0.00 C ATOM 293 CD2 LEU A 19 -8.789 -3.382 -22.734 1.00 0.00 C ATOM 0 H LEU A 19 -11.198 -4.270 -19.600 1.00 0.00 H new ATOM 0 HA LEU A 19 -10.535 -5.384 -22.146 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -8.897 -4.947 -19.614 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -8.232 -5.578 -21.107 1.00 0.00 H new ATOM 0 HG LEU A 19 -9.580 -2.879 -20.814 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -7.266 -1.940 -21.032 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -7.437 -2.955 -19.580 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -6.613 -3.595 -21.022 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -8.613 -2.348 -23.031 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -8.011 -4.018 -23.156 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -9.762 -3.705 -23.104 1.00 0.00 H new ATOM 305 N VAL A 20 -11.156 -7.397 -19.683 1.00 0.00 N ATOM 306 CA VAL A 20 -11.442 -8.795 -19.357 1.00 0.00 C ATOM 307 C VAL A 20 -12.193 -9.483 -20.492 1.00 0.00 C ATOM 308 O VAL A 20 -11.900 -10.610 -20.883 1.00 0.00 O ATOM 309 CB VAL A 20 -12.239 -8.918 -18.056 1.00 0.00 C ATOM 310 CG1 VAL A 20 -12.543 -10.396 -17.728 1.00 0.00 C ATOM 311 CG2 VAL A 20 -11.428 -8.301 -16.901 1.00 0.00 C ATOM 0 H VAL A 20 -11.556 -6.742 -19.012 1.00 0.00 H new ATOM 0 HA VAL A 20 -10.482 -9.292 -19.220 1.00 0.00 H new ATOM 0 HB VAL A 20 -13.184 -8.389 -18.181 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -13.110 -10.453 -16.799 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -13.127 -10.836 -18.537 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -11.607 -10.944 -17.616 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -11.993 -8.387 -15.973 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -10.480 -8.829 -16.799 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -11.236 -7.249 -17.113 1.00 0.00 H new ATOM 321 N THR A 21 -13.143 -8.767 -21.123 1.00 0.00 N ATOM 322 CA THR A 21 -13.932 -9.273 -22.242 1.00 0.00 C ATOM 323 C THR A 21 -13.249 -8.997 -23.576 1.00 0.00 C ATOM 324 O THR A 21 -13.865 -9.063 -24.636 1.00 0.00 O ATOM 325 CB THR A 21 -15.336 -8.659 -22.308 1.00 0.00 C ATOM 326 OG1 THR A 21 -15.792 -8.296 -21.013 1.00 0.00 O ATOM 327 CG2 THR A 21 -16.341 -9.688 -22.847 1.00 0.00 C ATOM 0 H THR A 21 -13.380 -7.810 -20.860 1.00 0.00 H new ATOM 0 HA THR A 21 -14.017 -10.345 -22.067 1.00 0.00 H new ATOM 0 HB THR A 21 -15.272 -7.785 -22.956 1.00 0.00 H new ATOM 0 HG1 THR A 21 -16.688 -7.905 -21.079 1.00 0.00 H new ATOM 0 HG21 THR A 21 -17.334 -9.240 -22.889 1.00 0.00 H new ATOM 0 HG22 THR A 21 -16.041 -10.000 -23.847 1.00 0.00 H new ATOM 0 HG23 THR A 21 -16.362 -10.556 -22.188 1.00 0.00 H new ATOM 335 N LYS A 22 -11.940 -8.653 -23.556 1.00 0.00 N ATOM 336 CA LYS A 22 -11.117 -8.350 -24.720 1.00 0.00 C ATOM 337 C LYS A 22 -11.605 -7.100 -25.457 1.00 0.00 C ATOM 338 O LYS A 22 -11.654 -7.036 -26.684 1.00 0.00 O ATOM 339 CB LYS A 22 -10.941 -9.616 -25.616 1.00 0.00 C ATOM 340 CG LYS A 22 -9.571 -9.791 -26.308 1.00 0.00 C ATOM 341 CD LYS A 22 -9.311 -8.927 -27.561 1.00 0.00 C ATOM 342 CE LYS A 22 -10.300 -9.112 -28.724 1.00 0.00 C ATOM 343 NZ LYS A 22 -10.306 -10.517 -29.187 1.00 0.00 N ATOM 0 H LYS A 22 -11.418 -8.580 -22.683 1.00 0.00 H new ATOM 0 HA LYS A 22 -10.114 -8.086 -24.386 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -11.127 -10.497 -25.001 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -11.712 -9.597 -26.387 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -8.791 -9.575 -25.578 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -9.463 -10.839 -26.589 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -9.322 -7.878 -27.264 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -8.307 -9.144 -27.926 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -11.302 -8.825 -28.405 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -10.027 -8.453 -29.548 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -10.980 -10.621 -29.972 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -9.353 -10.780 -29.511 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -10.589 -11.140 -28.403 1.00 0.00 H new ATOM 357 N LYS A 23 -11.982 -6.077 -24.658 1.00 0.00 N ATOM 358 CA LYS A 23 -12.579 -4.810 -25.039 1.00 0.00 C ATOM 359 C LYS A 23 -14.083 -4.942 -25.236 1.00 0.00 C ATOM 360 O LYS A 23 -14.568 -5.210 -26.335 1.00 0.00 O ATOM 361 CB LYS A 23 -11.946 -4.074 -26.255 1.00 0.00 C ATOM 362 CG LYS A 23 -12.510 -2.655 -26.487 1.00 0.00 C ATOM 363 CD LYS A 23 -12.573 -2.214 -27.965 1.00 0.00 C ATOM 364 CE LYS A 23 -13.427 -3.081 -28.914 1.00 0.00 C ATOM 365 NZ LYS A 23 -14.759 -3.385 -28.346 1.00 0.00 N ATOM 0 H LYS A 23 -11.859 -6.138 -23.647 1.00 0.00 H new ATOM 0 HA LYS A 23 -12.356 -4.170 -24.186 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -10.868 -4.007 -26.106 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -12.107 -4.670 -27.153 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -13.514 -2.605 -26.065 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -11.897 -1.942 -25.936 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -12.956 -1.194 -27.999 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -11.555 -2.185 -28.355 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -13.549 -2.563 -29.865 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -12.902 -4.013 -29.123 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -15.467 -3.394 -29.108 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -14.735 -4.316 -27.884 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -15.012 -2.658 -27.647 1.00 0.00 H new ATOM 379 N CYS A 24 -14.879 -4.664 -24.184 1.00 0.00 N ATOM 380 CA CYS A 24 -16.326 -4.552 -24.299 1.00 0.00 C ATOM 381 C CYS A 24 -16.779 -3.251 -24.965 1.00 0.00 C ATOM 382 O CYS A 24 -16.266 -2.829 -26.010 1.00 0.00 O ATOM 383 CB CYS A 24 -17.029 -4.704 -22.919 1.00 0.00 C ATOM 384 SG CYS A 24 -16.684 -3.365 -21.727 1.00 0.00 S ATOM 0 H CYS A 24 -14.527 -4.513 -23.239 1.00 0.00 H new ATOM 0 HA CYS A 24 -16.626 -5.376 -24.946 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -18.106 -4.758 -23.080 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -16.725 -5.652 -22.476 1.00 0.00 H new TER 389 CYS A 24