USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=4 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 Single : A 1 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ -154:sc= 1.27 (180deg=0.712) USER MOD Single : A 21 THR OG1 : rot -59:sc= 1.06 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 138:sc= 0.843 (180deg=-2.23!) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -1.723 1.992 -5.866 1.00 0.00 N ATOM 2 CA PHE A 1 -1.090 2.001 -4.570 1.00 0.00 C ATOM 3 C PHE A 1 0.417 2.026 -4.749 1.00 0.00 C ATOM 4 O PHE A 1 1.070 3.029 -4.483 1.00 0.00 O ATOM 5 CB PHE A 1 -1.585 0.796 -3.714 1.00 0.00 C ATOM 6 CG PHE A 1 -1.001 0.782 -2.323 1.00 0.00 C ATOM 7 CD1 PHE A 1 -0.294 -0.341 -1.858 1.00 0.00 C ATOM 8 CD2 PHE A 1 -1.153 1.888 -1.469 1.00 0.00 C ATOM 9 CE1 PHE A 1 0.265 -0.353 -0.573 1.00 0.00 C ATOM 10 CE2 PHE A 1 -0.597 1.879 -0.183 1.00 0.00 C ATOM 11 CZ PHE A 1 0.115 0.759 0.263 1.00 0.00 C ATOM 0 H1 PHE A 1 -2.756 1.975 -5.748 1.00 0.00 H new ATOM 0 H2 PHE A 1 -1.449 2.846 -6.392 1.00 0.00 H new ATOM 0 H3 PHE A 1 -1.421 1.148 -6.394 1.00 0.00 H new ATOM 0 HA PHE A 1 -1.369 2.900 -4.020 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -2.672 0.829 -3.645 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -1.325 -0.134 -4.221 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -0.181 -1.204 -2.498 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -1.704 2.753 -1.807 1.00 0.00 H new ATOM 0 HE1 PHE A 1 0.811 -1.219 -0.229 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -0.718 2.735 0.464 1.00 0.00 H new ATOM 0 HZ PHE A 1 0.548 0.753 1.252 1.00 0.00 H new ATOM 21 N LEU A 2 0.998 0.915 -5.235 1.00 0.00 N ATOM 22 CA LEU A 2 2.436 0.713 -5.253 1.00 0.00 C ATOM 23 C LEU A 2 2.792 -0.459 -6.162 1.00 0.00 C ATOM 24 O LEU A 2 3.617 -0.250 -7.055 1.00 0.00 O ATOM 25 CB LEU A 2 3.014 0.562 -3.811 1.00 0.00 C ATOM 26 CG LEU A 2 4.554 0.506 -3.679 1.00 0.00 C ATOM 27 CD1 LEU A 2 4.969 1.015 -2.290 1.00 0.00 C ATOM 28 CD2 LEU A 2 5.147 -0.898 -3.890 1.00 0.00 C ATOM 0 H LEU A 2 0.470 0.135 -5.626 1.00 0.00 H new ATOM 0 HA LEU A 2 2.909 1.602 -5.670 1.00 0.00 H new ATOM 0 HB2 LEU A 2 2.652 1.397 -3.211 1.00 0.00 H new ATOM 0 HB3 LEU A 2 2.602 -0.348 -3.374 1.00 0.00 H new ATOM 0 HG LEU A 2 4.950 1.140 -4.472 1.00 0.00 H new ATOM 0 HD11 LEU A 2 6.054 0.975 -2.197 1.00 0.00 H new ATOM 0 HD12 LEU A 2 4.631 2.044 -2.164 1.00 0.00 H new ATOM 0 HD13 LEU A 2 4.516 0.388 -1.522 1.00 0.00 H new ATOM 0 HD21 LEU A 2 6.231 -0.855 -3.782 1.00 0.00 H new ATOM 0 HD22 LEU A 2 4.735 -1.582 -3.148 1.00 0.00 H new ATOM 0 HD23 LEU A 2 4.896 -1.252 -4.890 1.00 0.00 H new ATOM 40 N PRO A 3 2.235 -1.682 -6.110 1.00 0.00 N ATOM 41 CA PRO A 3 2.562 -2.711 -7.098 1.00 0.00 C ATOM 42 C PRO A 3 1.823 -2.472 -8.412 1.00 0.00 C ATOM 43 O PRO A 3 0.860 -3.166 -8.745 1.00 0.00 O ATOM 44 CB PRO A 3 2.138 -4.020 -6.405 1.00 0.00 C ATOM 45 CG PRO A 3 1.014 -3.601 -5.457 1.00 0.00 C ATOM 46 CD PRO A 3 1.499 -2.239 -4.969 1.00 0.00 C ATOM 0 HA PRO A 3 3.615 -2.722 -7.381 1.00 0.00 H new ATOM 0 HB2 PRO A 3 1.793 -4.759 -7.128 1.00 0.00 H new ATOM 0 HB3 PRO A 3 2.969 -4.469 -5.862 1.00 0.00 H new ATOM 0 HG2 PRO A 3 0.054 -3.533 -5.968 1.00 0.00 H new ATOM 0 HG3 PRO A 3 0.889 -4.307 -4.636 1.00 0.00 H new ATOM 0 HD2 PRO A 3 0.664 -1.599 -4.684 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.140 -2.336 -4.092 1.00 0.00 H new ATOM 54 N ILE A 4 2.285 -1.481 -9.196 1.00 0.00 N ATOM 55 CA ILE A 4 1.672 -1.016 -10.429 1.00 0.00 C ATOM 56 C ILE A 4 1.547 -2.091 -11.499 1.00 0.00 C ATOM 57 O ILE A 4 0.501 -2.229 -12.125 1.00 0.00 O ATOM 58 CB ILE A 4 2.363 0.248 -10.946 1.00 0.00 C ATOM 59 CG1 ILE A 4 1.592 0.868 -12.137 1.00 0.00 C ATOM 60 CG2 ILE A 4 3.854 -0.005 -11.273 1.00 0.00 C ATOM 61 CD1 ILE A 4 2.063 2.281 -12.499 1.00 0.00 C ATOM 0 H ILE A 4 3.135 -0.967 -8.966 1.00 0.00 H new ATOM 0 HA ILE A 4 0.644 -0.755 -10.179 1.00 0.00 H new ATOM 0 HB ILE A 4 2.345 0.984 -10.142 1.00 0.00 H new ATOM 0 HG12 ILE A 4 1.703 0.222 -13.008 1.00 0.00 H new ATOM 0 HG13 ILE A 4 0.529 0.898 -11.896 1.00 0.00 H new ATOM 0 HG21 ILE A 4 4.308 0.917 -11.637 1.00 0.00 H new ATOM 0 HG22 ILE A 4 4.373 -0.335 -10.373 1.00 0.00 H new ATOM 0 HG23 ILE A 4 3.933 -0.776 -12.040 1.00 0.00 H new ATOM 0 HD11 ILE A 4 1.480 2.654 -13.341 1.00 0.00 H new ATOM 0 HD12 ILE A 4 1.926 2.941 -11.642 1.00 0.00 H new ATOM 0 HD13 ILE A 4 3.118 2.254 -12.771 1.00 0.00 H new ATOM 73 N LEU A 5 2.576 -2.940 -11.693 1.00 0.00 N ATOM 74 CA LEU A 5 2.555 -4.036 -12.648 1.00 0.00 C ATOM 75 C LEU A 5 1.482 -5.079 -12.351 1.00 0.00 C ATOM 76 O LEU A 5 0.761 -5.530 -13.239 1.00 0.00 O ATOM 77 CB LEU A 5 3.939 -4.729 -12.708 1.00 0.00 C ATOM 78 CG LEU A 5 5.116 -3.793 -13.065 1.00 0.00 C ATOM 79 CD1 LEU A 5 6.441 -4.570 -13.018 1.00 0.00 C ATOM 80 CD2 LEU A 5 4.945 -3.135 -14.443 1.00 0.00 C ATOM 0 H LEU A 5 3.453 -2.872 -11.176 1.00 0.00 H new ATOM 0 HA LEU A 5 2.312 -3.589 -13.612 1.00 0.00 H new ATOM 0 HB2 LEU A 5 4.141 -5.191 -11.742 1.00 0.00 H new ATOM 0 HB3 LEU A 5 3.896 -5.533 -13.443 1.00 0.00 H new ATOM 0 HG LEU A 5 5.128 -2.995 -12.323 1.00 0.00 H new ATOM 0 HD11 LEU A 5 7.264 -3.902 -13.271 1.00 0.00 H new ATOM 0 HD12 LEU A 5 6.593 -4.969 -12.015 1.00 0.00 H new ATOM 0 HD13 LEU A 5 6.407 -5.391 -13.734 1.00 0.00 H new ATOM 0 HD21 LEU A 5 5.798 -2.488 -14.646 1.00 0.00 H new ATOM 0 HD22 LEU A 5 4.885 -3.907 -15.210 1.00 0.00 H new ATOM 0 HD23 LEU A 5 4.030 -2.543 -14.452 1.00 0.00 H new ATOM 92 N ALA A 6 1.313 -5.447 -11.063 1.00 0.00 N ATOM 93 CA ALA A 6 0.256 -6.328 -10.607 1.00 0.00 C ATOM 94 C ALA A 6 -1.131 -5.728 -10.805 1.00 0.00 C ATOM 95 O ALA A 6 -2.061 -6.397 -11.247 1.00 0.00 O ATOM 96 CB ALA A 6 0.472 -6.675 -9.122 1.00 0.00 C ATOM 0 H ALA A 6 1.925 -5.127 -10.312 1.00 0.00 H new ATOM 0 HA ALA A 6 0.303 -7.233 -11.213 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -0.325 -7.337 -8.783 1.00 0.00 H new ATOM 0 HB2 ALA A 6 1.434 -7.173 -9.001 1.00 0.00 H new ATOM 0 HB3 ALA A 6 0.460 -5.760 -8.529 1.00 0.00 H new ATOM 102 N SER A 7 -1.290 -4.419 -10.519 1.00 0.00 N ATOM 103 CA SER A 7 -2.519 -3.676 -10.789 1.00 0.00 C ATOM 104 C SER A 7 -2.862 -3.623 -12.273 1.00 0.00 C ATOM 105 O SER A 7 -3.995 -3.871 -12.683 1.00 0.00 O ATOM 106 CB SER A 7 -2.434 -2.232 -10.225 1.00 0.00 C ATOM 107 OG SER A 7 -3.709 -1.585 -10.217 1.00 0.00 O ATOM 0 H SER A 7 -0.558 -3.852 -10.091 1.00 0.00 H new ATOM 0 HA SER A 7 -3.317 -4.219 -10.283 1.00 0.00 H new ATOM 0 HB2 SER A 7 -2.036 -2.262 -9.211 1.00 0.00 H new ATOM 0 HB3 SER A 7 -1.735 -1.649 -10.825 1.00 0.00 H new ATOM 0 HG SER A 7 -3.614 -0.680 -9.854 1.00 0.00 H new ATOM 113 N LEU A 8 -1.868 -3.366 -13.144 1.00 0.00 N ATOM 114 CA LEU A 8 -2.043 -3.396 -14.585 1.00 0.00 C ATOM 115 C LEU A 8 -2.465 -4.768 -15.107 1.00 0.00 C ATOM 116 O LEU A 8 -3.432 -4.885 -15.856 1.00 0.00 O ATOM 117 CB LEU A 8 -0.754 -2.911 -15.304 1.00 0.00 C ATOM 118 CG LEU A 8 -0.752 -1.416 -15.716 1.00 0.00 C ATOM 119 CD1 LEU A 8 -1.624 -1.175 -16.958 1.00 0.00 C ATOM 120 CD2 LEU A 8 -1.157 -0.454 -14.587 1.00 0.00 C ATOM 0 H LEU A 8 -0.919 -3.131 -12.853 1.00 0.00 H new ATOM 0 HA LEU A 8 -2.860 -2.711 -14.813 1.00 0.00 H new ATOM 0 HB2 LEU A 8 0.098 -3.092 -14.649 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -0.605 -3.518 -16.197 1.00 0.00 H new ATOM 0 HG LEU A 8 0.287 -1.189 -15.955 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -1.600 -0.117 -17.219 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -1.241 -1.763 -17.792 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -2.651 -1.473 -16.745 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -1.131 0.571 -14.956 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -2.166 -0.693 -14.250 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -0.462 -0.558 -13.754 1.00 0.00 H new ATOM 132 N ALA A 9 -1.801 -5.855 -14.677 1.00 0.00 N ATOM 133 CA ALA A 9 -2.186 -7.194 -15.077 1.00 0.00 C ATOM 134 C ALA A 9 -3.532 -7.670 -14.523 1.00 0.00 C ATOM 135 O ALA A 9 -4.392 -8.154 -15.257 1.00 0.00 O ATOM 136 CB ALA A 9 -1.077 -8.170 -14.634 1.00 0.00 C ATOM 0 H ALA A 9 -0.996 -5.819 -14.052 1.00 0.00 H new ATOM 0 HA ALA A 9 -2.310 -7.171 -16.160 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -1.347 -9.185 -14.926 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -0.137 -7.893 -15.111 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -0.962 -8.122 -13.551 1.00 0.00 H new ATOM 142 N ALA A 10 -3.770 -7.514 -13.206 1.00 0.00 N ATOM 143 CA ALA A 10 -4.869 -8.188 -12.540 1.00 0.00 C ATOM 144 C ALA A 10 -6.065 -7.292 -12.266 1.00 0.00 C ATOM 145 O ALA A 10 -7.086 -7.750 -11.754 1.00 0.00 O ATOM 146 CB ALA A 10 -4.355 -8.766 -11.206 1.00 0.00 C ATOM 0 H ALA A 10 -3.207 -6.923 -12.594 1.00 0.00 H new ATOM 0 HA ALA A 10 -5.218 -8.970 -13.215 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -5.170 -9.276 -10.693 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.550 -9.474 -11.402 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -3.981 -7.957 -10.579 1.00 0.00 H new ATOM 152 N LYS A 11 -5.990 -5.994 -12.616 1.00 0.00 N ATOM 153 CA LYS A 11 -7.090 -5.063 -12.429 1.00 0.00 C ATOM 154 C LYS A 11 -7.345 -4.242 -13.685 1.00 0.00 C ATOM 155 O LYS A 11 -8.464 -3.787 -13.910 1.00 0.00 O ATOM 156 CB LYS A 11 -6.818 -4.126 -11.212 1.00 0.00 C ATOM 157 CG LYS A 11 -7.831 -4.252 -10.054 1.00 0.00 C ATOM 158 CD LYS A 11 -7.829 -5.646 -9.399 1.00 0.00 C ATOM 159 CE LYS A 11 -8.702 -5.760 -8.146 1.00 0.00 C ATOM 160 NZ LYS A 11 -8.667 -7.154 -7.643 1.00 0.00 N ATOM 0 H LYS A 11 -5.161 -5.573 -13.035 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.986 -5.649 -12.225 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.820 -4.336 -10.827 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.814 -3.093 -11.561 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.604 -3.501 -9.297 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.831 -4.035 -10.429 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -8.169 -6.378 -10.131 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.804 -5.909 -9.138 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -8.344 -5.076 -7.377 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -9.727 -5.471 -8.377 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -9.260 -7.231 -6.792 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -9.028 -7.797 -8.376 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.688 -7.414 -7.407 1.00 0.00 H new ATOM 174 N PHE A 12 -6.342 -4.047 -14.570 1.00 0.00 N ATOM 175 CA PHE A 12 -6.561 -3.321 -15.812 1.00 0.00 C ATOM 176 C PHE A 12 -6.658 -4.271 -17.003 1.00 0.00 C ATOM 177 O PHE A 12 -6.912 -3.809 -18.108 1.00 0.00 O ATOM 178 CB PHE A 12 -5.447 -2.277 -16.154 1.00 0.00 C ATOM 179 CG PHE A 12 -5.397 -0.983 -15.366 1.00 0.00 C ATOM 180 CD1 PHE A 12 -5.084 0.232 -16.005 1.00 0.00 C ATOM 181 CD2 PHE A 12 -5.523 -0.980 -13.965 1.00 0.00 C ATOM 182 CE1 PHE A 12 -4.900 1.413 -15.275 1.00 0.00 C ATOM 183 CE2 PHE A 12 -5.360 0.201 -13.229 1.00 0.00 C ATOM 184 CZ PHE A 12 -5.047 1.398 -13.883 1.00 0.00 C ATOM 0 H PHE A 12 -5.388 -4.383 -14.437 1.00 0.00 H new ATOM 0 HA PHE A 12 -7.497 -2.789 -15.642 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -4.483 -2.772 -16.038 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -5.548 -2.019 -17.208 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -4.984 0.254 -17.080 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -5.749 -1.902 -13.449 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -4.646 2.331 -15.784 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -5.476 0.188 -12.155 1.00 0.00 H new ATOM 0 HZ PHE A 12 -4.919 2.308 -13.315 1.00 0.00 H new ATOM 194 N GLY A 13 -6.512 -5.605 -16.846 1.00 0.00 N ATOM 195 CA GLY A 13 -6.519 -6.568 -17.964 1.00 0.00 C ATOM 196 C GLY A 13 -7.589 -6.428 -19.045 1.00 0.00 C ATOM 197 O GLY A 13 -7.233 -6.249 -20.211 1.00 0.00 O ATOM 0 H GLY A 13 -6.385 -6.044 -15.934 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -5.546 -6.514 -18.453 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -6.607 -7.568 -17.539 1.00 0.00 H new ATOM 201 N PRO A 14 -8.893 -6.440 -18.768 1.00 0.00 N ATOM 202 CA PRO A 14 -9.903 -6.309 -19.820 1.00 0.00 C ATOM 203 C PRO A 14 -10.096 -4.849 -20.193 1.00 0.00 C ATOM 204 O PRO A 14 -10.570 -4.548 -21.285 1.00 0.00 O ATOM 205 CB PRO A 14 -11.170 -6.913 -19.186 1.00 0.00 C ATOM 206 CG PRO A 14 -10.967 -6.746 -17.676 1.00 0.00 C ATOM 207 CD PRO A 14 -9.459 -6.939 -17.512 1.00 0.00 C ATOM 0 HA PRO A 14 -9.630 -6.812 -20.748 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -12.068 -6.395 -19.525 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -11.286 -7.963 -19.456 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -11.289 -5.763 -17.331 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -11.533 -7.484 -17.108 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -9.077 -6.384 -16.655 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -9.207 -7.987 -17.350 1.00 0.00 H new ATOM 215 N LYS A 15 -9.734 -3.918 -19.295 1.00 0.00 N ATOM 216 CA LYS A 15 -9.735 -2.484 -19.519 1.00 0.00 C ATOM 217 C LYS A 15 -8.717 -2.077 -20.581 1.00 0.00 C ATOM 218 O LYS A 15 -9.009 -1.256 -21.448 1.00 0.00 O ATOM 219 CB LYS A 15 -9.485 -1.790 -18.157 1.00 0.00 C ATOM 220 CG LYS A 15 -9.305 -0.265 -18.149 1.00 0.00 C ATOM 221 CD LYS A 15 -8.922 0.191 -16.728 1.00 0.00 C ATOM 222 CE LYS A 15 -8.561 1.672 -16.609 1.00 0.00 C ATOM 223 NZ LYS A 15 -8.088 1.952 -15.233 1.00 0.00 N ATOM 0 H LYS A 15 -9.421 -4.167 -18.357 1.00 0.00 H new ATOM 0 HA LYS A 15 -10.700 -2.166 -19.912 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -10.321 -2.031 -17.501 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -8.593 -2.234 -17.714 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -8.530 0.026 -18.859 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -10.227 0.224 -18.465 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -9.754 -0.022 -16.056 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -8.075 -0.404 -16.386 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -7.786 1.928 -17.331 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -9.429 2.289 -16.840 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -8.258 2.952 -15.004 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -8.603 1.350 -14.560 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -7.070 1.751 -15.168 1.00 0.00 H new ATOM 237 N LEU A 16 -7.513 -2.689 -20.568 1.00 0.00 N ATOM 238 CA LEU A 16 -6.490 -2.555 -21.592 1.00 0.00 C ATOM 239 C LEU A 16 -6.964 -3.030 -22.953 1.00 0.00 C ATOM 240 O LEU A 16 -6.793 -2.337 -23.953 1.00 0.00 O ATOM 241 CB LEU A 16 -5.214 -3.343 -21.203 1.00 0.00 C ATOM 242 CG LEU A 16 -4.430 -2.727 -20.026 1.00 0.00 C ATOM 243 CD1 LEU A 16 -3.456 -3.754 -19.431 1.00 0.00 C ATOM 244 CD2 LEU A 16 -3.680 -1.451 -20.438 1.00 0.00 C ATOM 0 H LEU A 16 -7.230 -3.310 -19.810 1.00 0.00 H new ATOM 0 HA LEU A 16 -6.266 -1.491 -21.660 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.495 -4.364 -20.944 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -4.558 -3.403 -22.071 1.00 0.00 H new ATOM 0 HG LEU A 16 -5.157 -2.446 -19.264 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -2.912 -3.302 -18.602 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -4.014 -4.618 -19.070 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.750 -4.072 -20.198 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -3.142 -1.052 -19.578 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -2.971 -1.686 -21.232 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -4.394 -0.709 -20.796 1.00 0.00 H new ATOM 256 N PHE A 17 -7.645 -4.194 -23.014 1.00 0.00 N ATOM 257 CA PHE A 17 -8.270 -4.689 -24.230 1.00 0.00 C ATOM 258 C PHE A 17 -9.347 -3.735 -24.755 1.00 0.00 C ATOM 259 O PHE A 17 -9.407 -3.423 -25.943 1.00 0.00 O ATOM 260 CB PHE A 17 -8.855 -6.107 -23.979 1.00 0.00 C ATOM 261 CG PHE A 17 -9.384 -6.726 -25.248 1.00 0.00 C ATOM 262 CD1 PHE A 17 -10.764 -6.912 -25.428 1.00 0.00 C ATOM 263 CD2 PHE A 17 -8.505 -7.088 -26.282 1.00 0.00 C ATOM 264 CE1 PHE A 17 -11.261 -7.450 -26.623 1.00 0.00 C ATOM 265 CE2 PHE A 17 -8.998 -7.625 -27.479 1.00 0.00 C ATOM 266 CZ PHE A 17 -10.376 -7.807 -27.648 1.00 0.00 C ATOM 0 H PHE A 17 -7.770 -4.810 -22.210 1.00 0.00 H new ATOM 0 HA PHE A 17 -7.504 -4.749 -25.003 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -8.083 -6.749 -23.556 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -9.657 -6.045 -23.243 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -11.448 -6.638 -24.639 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -7.441 -6.952 -26.154 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -12.324 -7.589 -26.753 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -8.316 -7.898 -28.270 1.00 0.00 H new ATOM 0 HZ PHE A 17 -10.757 -8.223 -28.569 1.00 0.00 H new ATOM 276 N CYS A 18 -10.201 -3.205 -23.859 1.00 0.00 N ATOM 277 CA CYS A 18 -11.232 -2.245 -24.211 1.00 0.00 C ATOM 278 C CYS A 18 -10.695 -0.939 -24.789 1.00 0.00 C ATOM 279 O CYS A 18 -11.169 -0.477 -25.827 1.00 0.00 O ATOM 280 CB CYS A 18 -12.113 -1.944 -22.969 1.00 0.00 C ATOM 281 SG CYS A 18 -13.622 -0.988 -23.332 1.00 0.00 S ATOM 0 H CYS A 18 -10.184 -3.441 -22.867 1.00 0.00 H new ATOM 0 HA CYS A 18 -11.821 -2.708 -25.002 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -12.398 -2.887 -22.503 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -11.517 -1.396 -22.240 1.00 0.00 H new ATOM 286 N LEU A 19 -9.670 -0.330 -24.151 1.00 0.00 N ATOM 287 CA LEU A 19 -9.056 0.895 -24.638 1.00 0.00 C ATOM 288 C LEU A 19 -8.219 0.726 -25.898 1.00 0.00 C ATOM 289 O LEU A 19 -8.282 1.565 -26.793 1.00 0.00 O ATOM 290 CB LEU A 19 -8.329 1.694 -23.519 1.00 0.00 C ATOM 291 CG LEU A 19 -7.047 1.080 -22.917 1.00 0.00 C ATOM 292 CD1 LEU A 19 -5.767 1.526 -23.643 1.00 0.00 C ATOM 293 CD2 LEU A 19 -6.930 1.443 -21.427 1.00 0.00 C ATOM 0 H LEU A 19 -9.257 -0.684 -23.288 1.00 0.00 H new ATOM 0 HA LEU A 19 -9.894 1.514 -24.957 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -8.075 2.676 -23.919 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -9.038 1.854 -22.707 1.00 0.00 H new ATOM 0 HG LEU A 19 -7.138 0.001 -23.042 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -4.901 1.060 -23.173 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -5.818 1.224 -24.689 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -5.673 2.610 -23.583 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -6.021 1.003 -21.016 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -6.890 2.527 -21.319 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -7.796 1.056 -20.889 1.00 0.00 H new ATOM 305 N VAL A 20 -7.440 -0.373 -26.050 1.00 0.00 N ATOM 306 CA VAL A 20 -6.605 -0.574 -27.235 1.00 0.00 C ATOM 307 C VAL A 20 -7.428 -0.889 -28.478 1.00 0.00 C ATOM 308 O VAL A 20 -7.053 -0.578 -29.605 1.00 0.00 O ATOM 309 CB VAL A 20 -5.502 -1.610 -26.999 1.00 0.00 C ATOM 310 CG1 VAL A 20 -6.028 -3.058 -27.064 1.00 0.00 C ATOM 311 CG2 VAL A 20 -4.356 -1.396 -28.007 1.00 0.00 C ATOM 0 H VAL A 20 -7.380 -1.125 -25.363 1.00 0.00 H new ATOM 0 HA VAL A 20 -6.107 0.377 -27.424 1.00 0.00 H new ATOM 0 HB VAL A 20 -5.124 -1.463 -25.987 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -5.206 -3.752 -26.890 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -6.792 -3.202 -26.300 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -6.458 -3.245 -28.048 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -3.575 -2.136 -27.833 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -4.739 -1.504 -29.022 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -3.942 -0.396 -27.880 1.00 0.00 H new ATOM 321 N THR A 21 -8.644 -1.441 -28.288 1.00 0.00 N ATOM 322 CA THR A 21 -9.598 -1.662 -29.371 1.00 0.00 C ATOM 323 C THR A 21 -10.567 -0.499 -29.487 1.00 0.00 C ATOM 324 O THR A 21 -11.559 -0.574 -30.212 1.00 0.00 O ATOM 325 CB THR A 21 -10.389 -2.963 -29.247 1.00 0.00 C ATOM 326 OG1 THR A 21 -11.094 -3.062 -28.018 1.00 0.00 O ATOM 327 CG2 THR A 21 -9.436 -4.165 -29.310 1.00 0.00 C ATOM 0 H THR A 21 -8.983 -1.743 -27.375 1.00 0.00 H new ATOM 0 HA THR A 21 -8.991 -1.741 -30.273 1.00 0.00 H new ATOM 0 HB THR A 21 -11.102 -2.962 -30.072 1.00 0.00 H new ATOM 0 HG1 THR A 21 -10.460 -3.017 -27.272 1.00 0.00 H new ATOM 0 HG21 THR A 21 -10.008 -5.088 -29.221 1.00 0.00 H new ATOM 0 HG22 THR A 21 -8.904 -4.158 -30.261 1.00 0.00 H new ATOM 0 HG23 THR A 21 -8.718 -4.103 -28.492 1.00 0.00 H new ATOM 335 N LYS A 22 -10.289 0.620 -28.776 1.00 0.00 N ATOM 336 CA LYS A 22 -10.912 1.932 -28.885 1.00 0.00 C ATOM 337 C LYS A 22 -12.370 2.033 -28.431 1.00 0.00 C ATOM 338 O LYS A 22 -12.879 3.116 -28.154 1.00 0.00 O ATOM 339 CB LYS A 22 -10.710 2.462 -30.333 1.00 0.00 C ATOM 340 CG LYS A 22 -10.935 3.967 -30.550 1.00 0.00 C ATOM 341 CD LYS A 22 -10.586 4.375 -31.994 1.00 0.00 C ATOM 342 CE LYS A 22 -10.757 5.873 -32.272 1.00 0.00 C ATOM 343 NZ LYS A 22 -10.378 6.179 -33.672 1.00 0.00 N ATOM 0 H LYS A 22 -9.564 0.612 -28.059 1.00 0.00 H new ATOM 0 HA LYS A 22 -10.402 2.570 -28.163 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -9.694 2.220 -30.646 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -11.385 1.917 -30.993 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -11.975 4.217 -30.339 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -10.322 4.535 -29.850 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -9.554 4.092 -32.202 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -11.216 3.813 -32.683 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -11.791 6.168 -32.095 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -10.139 6.451 -31.585 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -10.498 7.197 -33.850 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -9.384 5.915 -33.828 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -10.986 5.640 -34.322 1.00 0.00 H new ATOM 357 N LYS A 23 -13.082 0.898 -28.335 1.00 0.00 N ATOM 358 CA LYS A 23 -14.510 0.865 -28.110 1.00 0.00 C ATOM 359 C LYS A 23 -14.896 -0.503 -27.551 1.00 0.00 C ATOM 360 O LYS A 23 -16.072 -0.856 -27.495 1.00 0.00 O ATOM 361 CB LYS A 23 -15.191 1.099 -29.501 1.00 0.00 C ATOM 362 CG LYS A 23 -16.582 1.777 -29.542 1.00 0.00 C ATOM 363 CD LYS A 23 -17.843 0.975 -29.150 1.00 0.00 C ATOM 364 CE LYS A 23 -18.229 -0.226 -30.036 1.00 0.00 C ATOM 365 NZ LYS A 23 -17.330 -1.378 -29.823 1.00 0.00 N ATOM 0 H LYS A 23 -12.662 -0.028 -28.415 1.00 0.00 H new ATOM 0 HA LYS A 23 -14.826 1.626 -27.397 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -14.512 1.701 -30.105 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -15.281 0.130 -29.992 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -16.537 2.650 -28.890 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -16.734 2.145 -30.557 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -17.707 0.611 -28.132 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -18.687 1.664 -29.132 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -19.256 -0.522 -29.820 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -18.197 0.071 -31.084 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -17.890 -2.254 -29.793 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -16.644 -1.432 -30.603 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -16.822 -1.260 -28.923 1.00 0.00 H new ATOM 379 N CYS A 24 -13.911 -1.346 -27.169 1.00 0.00 N ATOM 380 CA CYS A 24 -14.084 -2.784 -26.967 1.00 0.00 C ATOM 381 C CYS A 24 -14.373 -3.548 -28.256 1.00 0.00 C ATOM 382 O CYS A 24 -15.284 -3.219 -29.028 1.00 0.00 O ATOM 383 CB CYS A 24 -15.079 -3.204 -25.848 1.00 0.00 C ATOM 384 SG CYS A 24 -14.690 -2.448 -24.243 1.00 0.00 S ATOM 0 H CYS A 24 -12.958 -1.030 -26.991 1.00 0.00 H new ATOM 0 HA CYS A 24 -13.100 -3.078 -26.603 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -16.090 -2.922 -26.142 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -15.068 -4.289 -25.746 1.00 0.00 H new TER 389 CYS A 24