USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 208 hydrogens (10 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 NoAdj-H: A 18 ABA HN2 : A 18 ABA N : A 17 PHE C :(H bumps) USER MOD NoAdj-H: A 18 ABA HG2 : A 18 ABA CG : A 24 ABA CG :(H bumps) USER MOD NoAdj-H: A 18 ABA HG1 : A 18 ABA CG : A 24 ABA CG :(H bumps) USER MOD NoAdj-H: A 18 ABA H : A 18 ABA N : A 17 PHE C :(H bumps) USER MOD NoAdj-H: A 24 ABA HN2 : A 24 ABA N : A 23 LYS C :(H bumps) USER MOD NoAdj-H: A 24 ABA HG3 : A 24 ABA CG : A 18 ABA CG :(H bumps) USER MOD NoAdj-H: A 24 ABA HG1 : A 24 ABA CG : A 18 ABA CG :(H bumps) USER MOD NoAdj-H: A 24 ABA H : A 24 ABA N : A 23 LYS C :(H bumps) USER MOD Single : A 1 PHE N :NH3+ -143:sc= 0.748 (180deg=-0.108) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -179:sc= 1.02 (180deg=1.02) USER MOD Single : A 15 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.102) USER MOD Single : A 21 THR OG1 : rot 157:sc= 1.07 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0577) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 4.255 2.362 -6.298 1.00 0.00 N ATOM 2 CA PHE A 1 4.452 3.499 -5.433 1.00 0.00 C ATOM 3 C PHE A 1 3.593 3.345 -4.196 1.00 0.00 C ATOM 4 O PHE A 1 4.034 2.878 -3.149 1.00 0.00 O ATOM 5 CB PHE A 1 4.289 4.865 -6.195 1.00 0.00 C ATOM 6 CG PHE A 1 2.940 5.116 -6.847 1.00 0.00 C ATOM 7 CD1 PHE A 1 2.537 4.419 -8.000 1.00 0.00 C ATOM 8 CD2 PHE A 1 2.055 6.060 -6.293 1.00 0.00 C ATOM 9 CE1 PHE A 1 1.266 4.620 -8.554 1.00 0.00 C ATOM 10 CE2 PHE A 1 0.782 6.262 -6.839 1.00 0.00 C ATOM 11 CZ PHE A 1 0.386 5.537 -7.968 1.00 0.00 C ATOM 0 H1 PHE A 1 5.157 2.108 -6.748 1.00 0.00 H new ATOM 0 H2 PHE A 1 3.907 1.557 -5.739 1.00 0.00 H new ATOM 0 H3 PHE A 1 3.558 2.601 -7.032 1.00 0.00 H new ATOM 0 HA PHE A 1 5.487 3.527 -5.091 1.00 0.00 H new ATOM 0 HB2 PHE A 1 4.485 5.674 -5.492 1.00 0.00 H new ATOM 0 HB3 PHE A 1 5.057 4.920 -6.966 1.00 0.00 H new ATOM 0 HD1 PHE A 1 3.216 3.720 -8.465 1.00 0.00 H new ATOM 0 HD2 PHE A 1 2.363 6.637 -5.434 1.00 0.00 H new ATOM 0 HE1 PHE A 1 0.966 4.068 -9.432 1.00 0.00 H new ATOM 0 HE2 PHE A 1 0.107 6.976 -6.390 1.00 0.00 H new ATOM 0 HZ PHE A 1 -0.598 5.685 -8.387 1.00 0.00 H new ATOM 21 N LEU A 2 2.306 3.681 -4.323 1.00 0.00 N ATOM 22 CA LEU A 2 1.248 3.227 -3.466 1.00 0.00 C ATOM 23 C LEU A 2 0.513 2.264 -4.370 1.00 0.00 C ATOM 24 O LEU A 2 0.436 2.528 -5.571 1.00 0.00 O ATOM 25 CB LEU A 2 0.236 4.339 -3.073 1.00 0.00 C ATOM 26 CG LEU A 2 0.634 5.214 -1.867 1.00 0.00 C ATOM 27 CD1 LEU A 2 1.891 6.061 -2.119 1.00 0.00 C ATOM 28 CD2 LEU A 2 -0.538 6.130 -1.483 1.00 0.00 C ATOM 0 H LEU A 2 1.977 4.303 -5.061 1.00 0.00 H new ATOM 0 HA LEU A 2 1.646 2.835 -2.530 1.00 0.00 H new ATOM 0 HB2 LEU A 2 0.086 4.989 -3.935 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -0.724 3.870 -2.856 1.00 0.00 H new ATOM 0 HG LEU A 2 0.872 4.533 -1.050 1.00 0.00 H new ATOM 0 HD11 LEU A 2 2.115 6.652 -1.231 1.00 0.00 H new ATOM 0 HD12 LEU A 2 2.733 5.405 -2.341 1.00 0.00 H new ATOM 0 HD13 LEU A 2 1.718 6.727 -2.964 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -0.254 6.747 -0.631 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -0.790 6.772 -2.327 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -1.403 5.522 -1.218 1.00 0.00 H new ATOM 40 N PRO A 3 -0.028 1.158 -3.905 1.00 0.00 N ATOM 41 CA PRO A 3 -0.857 0.337 -4.760 1.00 0.00 C ATOM 42 C PRO A 3 -2.287 0.826 -4.602 1.00 0.00 C ATOM 43 O PRO A 3 -2.564 2.007 -4.801 1.00 0.00 O ATOM 44 CB PRO A 3 -0.606 -1.069 -4.170 1.00 0.00 C ATOM 45 CG PRO A 3 -0.402 -0.834 -2.667 1.00 0.00 C ATOM 46 CD PRO A 3 0.332 0.507 -2.640 1.00 0.00 C ATOM 0 HA PRO A 3 -0.653 0.357 -5.830 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -1.451 -1.732 -4.355 1.00 0.00 H new ATOM 0 HB3 PRO A 3 0.270 -1.536 -4.620 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -1.350 -0.789 -2.131 1.00 0.00 H new ATOM 0 HG3 PRO A 3 0.187 -1.628 -2.208 1.00 0.00 H new ATOM 0 HD2 PRO A 3 0.025 1.109 -1.784 1.00 0.00 H new ATOM 0 HD3 PRO A 3 1.410 0.366 -2.560 1.00 0.00 H new ATOM 54 N ILE A 4 -3.214 -0.048 -4.184 1.00 0.00 N ATOM 55 CA ILE A 4 -4.610 0.247 -3.942 1.00 0.00 C ATOM 56 C ILE A 4 -4.917 1.453 -3.080 1.00 0.00 C ATOM 57 O ILE A 4 -5.973 2.048 -3.220 1.00 0.00 O ATOM 58 CB ILE A 4 -5.394 -0.970 -3.448 1.00 0.00 C ATOM 59 CG1 ILE A 4 -4.880 -1.513 -2.090 1.00 0.00 C ATOM 60 CG2 ILE A 4 -5.361 -2.043 -4.560 1.00 0.00 C ATOM 61 CD1 ILE A 4 -5.760 -2.631 -1.516 1.00 0.00 C ATOM 0 H ILE A 4 -2.986 -1.025 -4.000 1.00 0.00 H new ATOM 0 HA ILE A 4 -4.953 0.526 -4.939 1.00 0.00 H new ATOM 0 HB ILE A 4 -6.424 -0.674 -3.250 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -3.864 -1.887 -2.216 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -4.831 -0.693 -1.373 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -5.914 -2.923 -4.233 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -5.818 -1.643 -5.465 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -4.327 -2.320 -4.768 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -5.346 -2.968 -0.565 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -6.771 -2.254 -1.359 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -5.789 -3.467 -2.215 1.00 0.00 H new ATOM 73 N LEU A 5 -4.036 1.841 -2.142 1.00 0.00 N ATOM 74 CA LEU A 5 -4.248 2.942 -1.217 1.00 0.00 C ATOM 75 C LEU A 5 -4.556 4.284 -1.874 1.00 0.00 C ATOM 76 O LEU A 5 -5.452 5.010 -1.446 1.00 0.00 O ATOM 77 CB LEU A 5 -3.025 3.062 -0.276 1.00 0.00 C ATOM 78 CG LEU A 5 -2.635 1.747 0.439 1.00 0.00 C ATOM 79 CD1 LEU A 5 -1.383 1.962 1.300 1.00 0.00 C ATOM 80 CD2 LEU A 5 -3.771 1.184 1.307 1.00 0.00 C ATOM 0 H LEU A 5 -3.136 1.378 -2.012 1.00 0.00 H new ATOM 0 HA LEU A 5 -5.149 2.697 -0.654 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -2.171 3.414 -0.854 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -3.235 3.822 0.477 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.429 1.014 -0.341 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -1.119 1.029 1.798 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -0.556 2.282 0.666 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -1.583 2.728 2.049 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -3.441 0.261 1.784 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -4.040 1.912 2.072 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -4.639 0.978 0.681 1.00 0.00 H new ATOM 92 N ALA A 6 -3.871 4.615 -2.988 1.00 0.00 N ATOM 93 CA ALA A 6 -4.188 5.775 -3.799 1.00 0.00 C ATOM 94 C ALA A 6 -5.581 5.680 -4.435 1.00 0.00 C ATOM 95 O ALA A 6 -6.371 6.622 -4.439 1.00 0.00 O ATOM 96 CB ALA A 6 -3.116 5.901 -4.902 1.00 0.00 C ATOM 0 H ALA A 6 -3.081 4.073 -3.339 1.00 0.00 H new ATOM 0 HA ALA A 6 -4.194 6.655 -3.156 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -3.335 6.768 -5.525 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -2.135 6.022 -4.443 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -3.120 5.002 -5.518 1.00 0.00 H new ATOM 102 N SER A 7 -5.933 4.494 -4.960 1.00 0.00 N ATOM 103 CA SER A 7 -7.243 4.170 -5.496 1.00 0.00 C ATOM 104 C SER A 7 -8.367 4.148 -4.474 1.00 0.00 C ATOM 105 O SER A 7 -9.505 4.502 -4.760 1.00 0.00 O ATOM 106 CB SER A 7 -7.269 2.774 -6.172 1.00 0.00 C ATOM 107 OG SER A 7 -6.162 2.606 -7.055 1.00 0.00 O ATOM 0 H SER A 7 -5.280 3.713 -5.020 1.00 0.00 H new ATOM 0 HA SER A 7 -7.414 4.980 -6.206 1.00 0.00 H new ATOM 0 HB2 SER A 7 -7.249 1.997 -5.408 1.00 0.00 H new ATOM 0 HB3 SER A 7 -8.200 2.653 -6.725 1.00 0.00 H new ATOM 0 HG SER A 7 -6.203 1.717 -7.466 1.00 0.00 H new ATOM 113 N LEU A 8 -8.103 3.695 -3.239 1.00 0.00 N ATOM 114 CA LEU A 8 -9.036 3.755 -2.134 1.00 0.00 C ATOM 115 C LEU A 8 -9.355 5.166 -1.716 1.00 0.00 C ATOM 116 O LEU A 8 -10.521 5.503 -1.515 1.00 0.00 O ATOM 117 CB LEU A 8 -8.548 2.938 -0.912 1.00 0.00 C ATOM 118 CG LEU A 8 -8.548 1.407 -1.120 1.00 0.00 C ATOM 119 CD1 LEU A 8 -7.863 0.709 0.064 1.00 0.00 C ATOM 120 CD2 LEU A 8 -9.964 0.835 -1.301 1.00 0.00 C ATOM 0 H LEU A 8 -7.211 3.269 -2.988 1.00 0.00 H new ATOM 0 HA LEU A 8 -9.955 3.303 -2.507 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -7.537 3.257 -0.659 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -9.181 3.175 -0.057 1.00 0.00 H new ATOM 0 HG LEU A 8 -7.994 1.215 -2.039 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -7.870 -0.369 -0.096 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -6.833 1.057 0.145 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -8.399 0.943 0.984 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -9.905 -0.244 -1.443 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -10.560 1.052 -0.415 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -10.432 1.291 -2.174 1.00 0.00 H new ATOM 132 N ALA A 9 -8.330 6.041 -1.660 1.00 0.00 N ATOM 133 CA ALA A 9 -8.510 7.467 -1.484 1.00 0.00 C ATOM 134 C ALA A 9 -9.351 8.061 -2.603 1.00 0.00 C ATOM 135 O ALA A 9 -10.271 8.833 -2.363 1.00 0.00 O ATOM 136 CB ALA A 9 -7.134 8.158 -1.403 1.00 0.00 C ATOM 0 H ALA A 9 -7.353 5.759 -1.738 1.00 0.00 H new ATOM 0 HA ALA A 9 -9.047 7.636 -0.551 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -7.273 9.231 -1.271 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -6.575 7.757 -0.557 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -6.580 7.975 -2.324 1.00 0.00 H new ATOM 142 N ALA A 10 -9.099 7.643 -3.852 1.00 0.00 N ATOM 143 CA ALA A 10 -9.892 8.022 -4.992 1.00 0.00 C ATOM 144 C ALA A 10 -11.360 7.594 -4.989 1.00 0.00 C ATOM 145 O ALA A 10 -12.268 8.366 -5.281 1.00 0.00 O ATOM 146 CB ALA A 10 -9.252 7.382 -6.239 1.00 0.00 C ATOM 0 H ALA A 10 -8.323 7.023 -4.084 1.00 0.00 H new ATOM 0 HA ALA A 10 -9.899 9.112 -4.975 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -9.830 7.650 -7.123 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -8.230 7.745 -6.350 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -9.242 6.298 -6.127 1.00 0.00 H new ATOM 152 N LYS A 11 -11.638 6.320 -4.681 1.00 0.00 N ATOM 153 CA LYS A 11 -12.978 5.788 -4.789 1.00 0.00 C ATOM 154 C LYS A 11 -13.816 6.055 -3.560 1.00 0.00 C ATOM 155 O LYS A 11 -14.969 6.475 -3.651 1.00 0.00 O ATOM 156 CB LYS A 11 -12.889 4.251 -5.047 1.00 0.00 C ATOM 157 CG LYS A 11 -14.201 3.487 -5.362 1.00 0.00 C ATOM 158 CD LYS A 11 -15.101 3.227 -4.134 1.00 0.00 C ATOM 159 CE LYS A 11 -16.183 2.162 -4.311 1.00 0.00 C ATOM 160 NZ LYS A 11 -16.972 2.088 -3.060 1.00 0.00 N ATOM 0 H LYS A 11 -10.943 5.648 -4.356 1.00 0.00 H new ATOM 0 HA LYS A 11 -13.471 6.293 -5.619 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -12.202 4.092 -5.878 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -12.438 3.791 -4.168 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -14.769 4.054 -6.099 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -13.949 2.531 -5.821 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -14.466 2.936 -3.298 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -15.583 4.164 -3.857 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -16.829 2.413 -5.153 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -15.731 1.195 -4.533 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -17.704 1.356 -3.154 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -16.343 1.849 -2.267 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -17.423 3.007 -2.879 1.00 0.00 H new ATOM 174 N PHE A 12 -13.281 5.780 -2.354 1.00 0.00 N ATOM 175 CA PHE A 12 -14.059 5.912 -1.137 1.00 0.00 C ATOM 176 C PHE A 12 -14.042 7.326 -0.635 1.00 0.00 C ATOM 177 O PHE A 12 -14.917 7.752 0.115 1.00 0.00 O ATOM 178 CB PHE A 12 -13.569 4.953 -0.022 1.00 0.00 C ATOM 179 CG PHE A 12 -14.085 3.561 -0.266 1.00 0.00 C ATOM 180 CD1 PHE A 12 -15.360 3.196 0.197 1.00 0.00 C ATOM 181 CD2 PHE A 12 -13.295 2.596 -0.909 1.00 0.00 C ATOM 182 CE1 PHE A 12 -15.832 1.886 0.042 1.00 0.00 C ATOM 183 CE2 PHE A 12 -13.767 1.287 -1.080 1.00 0.00 C ATOM 184 CZ PHE A 12 -15.033 0.930 -0.599 1.00 0.00 C ATOM 0 H PHE A 12 -12.320 5.469 -2.212 1.00 0.00 H new ATOM 0 HA PHE A 12 -15.082 5.636 -1.391 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -12.479 4.944 0.007 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -13.911 5.310 0.950 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -15.984 3.934 0.678 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -12.315 2.864 -1.275 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -16.808 1.614 0.415 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -13.154 0.554 -1.583 1.00 0.00 H new ATOM 0 HZ PHE A 12 -15.393 -0.081 -0.722 1.00 0.00 H new ATOM 194 N GLY A 13 -13.091 8.120 -1.140 1.00 0.00 N ATOM 195 CA GLY A 13 -13.189 9.552 -1.115 1.00 0.00 C ATOM 196 C GLY A 13 -13.561 10.091 -2.464 1.00 0.00 C ATOM 197 O GLY A 13 -12.664 10.540 -3.167 1.00 0.00 O ATOM 0 H GLY A 13 -12.237 7.770 -1.574 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -13.935 9.856 -0.380 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -12.237 9.979 -0.799 1.00 0.00 H new ATOM 201 N PRO A 14 -14.819 10.185 -2.897 1.00 0.00 N ATOM 202 CA PRO A 14 -15.176 10.981 -4.067 1.00 0.00 C ATOM 203 C PRO A 14 -14.890 12.441 -3.795 1.00 0.00 C ATOM 204 O PRO A 14 -14.570 13.189 -4.711 1.00 0.00 O ATOM 205 CB PRO A 14 -16.666 10.677 -4.287 1.00 0.00 C ATOM 206 CG PRO A 14 -17.189 10.287 -2.900 1.00 0.00 C ATOM 207 CD PRO A 14 -15.992 9.575 -2.269 1.00 0.00 C ATOM 0 HA PRO A 14 -14.603 10.744 -4.963 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -17.194 11.546 -4.680 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -16.804 9.868 -5.005 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -17.490 11.161 -2.322 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -18.059 9.633 -2.966 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -15.977 9.710 -1.188 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -16.027 8.502 -2.456 1.00 0.00 H new ATOM 215 N LYS A 15 -14.959 12.855 -2.512 1.00 0.00 N ATOM 216 CA LYS A 15 -14.395 14.106 -2.059 1.00 0.00 C ATOM 217 C LYS A 15 -12.876 14.147 -2.225 1.00 0.00 C ATOM 218 O LYS A 15 -12.327 15.122 -2.720 1.00 0.00 O ATOM 219 CB LYS A 15 -14.696 14.393 -0.558 1.00 0.00 C ATOM 220 CG LYS A 15 -16.118 14.889 -0.221 1.00 0.00 C ATOM 221 CD LYS A 15 -17.210 13.802 -0.201 1.00 0.00 C ATOM 222 CE LYS A 15 -18.579 14.300 0.298 1.00 0.00 C ATOM 223 NZ LYS A 15 -18.519 14.671 1.733 1.00 0.00 N ATOM 0 H LYS A 15 -15.412 12.317 -1.774 1.00 0.00 H new ATOM 0 HA LYS A 15 -14.869 14.862 -2.685 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -14.511 13.480 0.007 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -13.983 15.137 -0.204 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -16.094 15.373 0.755 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -16.401 15.651 -0.948 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -17.326 13.399 -1.207 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -16.879 12.981 0.435 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -18.893 15.161 -0.291 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -19.329 13.522 0.151 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -19.482 14.840 2.088 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -18.081 13.898 2.273 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -17.952 15.536 1.845 1.00 0.00 H new ATOM 237 N LEU A 16 -12.155 13.077 -1.833 1.00 0.00 N ATOM 238 CA LEU A 16 -10.707 13.016 -1.914 1.00 0.00 C ATOM 239 C LEU A 16 -10.178 12.995 -3.343 1.00 0.00 C ATOM 240 O LEU A 16 -9.230 13.703 -3.644 1.00 0.00 O ATOM 241 CB LEU A 16 -10.059 11.880 -1.082 1.00 0.00 C ATOM 242 CG LEU A 16 -10.021 12.064 0.459 1.00 0.00 C ATOM 243 CD1 LEU A 16 -9.130 13.244 0.876 1.00 0.00 C ATOM 244 CD2 LEU A 16 -11.395 12.174 1.141 1.00 0.00 C ATOM 0 H LEU A 16 -12.578 12.231 -1.450 1.00 0.00 H new ATOM 0 HA LEU A 16 -10.397 13.955 -1.454 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -10.593 10.955 -1.299 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -9.035 11.746 -1.432 1.00 0.00 H new ATOM 0 HG LEU A 16 -9.584 11.132 0.818 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -9.133 13.336 1.962 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -8.111 13.071 0.529 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -9.513 14.163 0.433 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -11.259 12.300 2.215 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -11.932 13.033 0.740 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -11.969 11.267 0.952 1.00 0.00 H new ATOM 256 N PHE A 17 -10.765 12.244 -4.299 1.00 0.00 N ATOM 257 CA PHE A 17 -10.334 12.329 -5.693 1.00 0.00 C ATOM 258 C PHE A 17 -10.604 13.677 -6.345 1.00 0.00 C ATOM 259 O PHE A 17 -9.823 14.165 -7.161 1.00 0.00 O ATOM 260 CB PHE A 17 -10.931 11.204 -6.586 1.00 0.00 C ATOM 261 CG PHE A 17 -9.929 10.583 -7.549 1.00 0.00 C ATOM 262 CD1 PHE A 17 -10.343 10.155 -8.822 1.00 0.00 C ATOM 263 CD2 PHE A 17 -8.604 10.301 -7.158 1.00 0.00 C ATOM 264 CE1 PHE A 17 -9.462 9.482 -9.681 1.00 0.00 C ATOM 265 CE2 PHE A 17 -7.715 9.640 -8.017 1.00 0.00 C ATOM 266 CZ PHE A 17 -8.142 9.239 -9.285 1.00 0.00 C ATOM 0 H PHE A 17 -11.525 11.586 -4.127 1.00 0.00 H new ATOM 0 HA PHE A 17 -9.254 12.197 -5.631 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -11.337 10.421 -5.945 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -11.765 11.612 -7.158 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -11.356 10.347 -9.144 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -8.267 10.600 -6.177 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -9.803 9.150 -10.651 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -6.702 9.441 -7.699 1.00 0.00 H new ATOM 0 HZ PHE A 17 -7.457 8.744 -9.957 1.00 0.00 H new HETATM 276 N ABA A 18 -11.725 14.332 -5.989 1.00 0.00 N HETATM 277 CA ABA A 18 -11.984 15.709 -6.369 1.00 0.00 C HETATM 278 C ABA A 18 -11.003 16.707 -5.761 1.00 0.00 C HETATM 279 O ABA A 18 -10.585 17.639 -6.441 1.00 0.00 O HETATM 280 CB ABA A 18 -13.445 16.132 -6.050 1.00 0.00 C HETATM 281 CG ABA A 18 -14.397 15.476 -7.024 1.00 0.00 C HETATM 0 HG3 ABA A 18 -14.312 14.392 -6.942 1.00 0.00 H new HETATM 0 HB3 ABA A 18 -13.540 17.216 -6.110 1.00 0.00 H new HETATM 0 HB2 ABA A 18 -13.701 15.846 -5.030 1.00 0.00 H new HETATM 0 HA ABA A 18 -11.836 15.737 -7.449 1.00 0.00 H new ATOM 287 N LEU A 19 -10.606 16.547 -4.482 1.00 0.00 N ATOM 288 CA LEU A 19 -9.683 17.464 -3.833 1.00 0.00 C ATOM 289 C LEU A 19 -8.200 17.153 -4.031 1.00 0.00 C ATOM 290 O LEU A 19 -7.442 18.004 -4.489 1.00 0.00 O ATOM 291 CB LEU A 19 -9.958 17.547 -2.311 1.00 0.00 C ATOM 292 CG LEU A 19 -11.313 18.187 -1.941 1.00 0.00 C ATOM 293 CD1 LEU A 19 -11.531 18.100 -0.424 1.00 0.00 C ATOM 294 CD2 LEU A 19 -11.417 19.651 -2.402 1.00 0.00 C ATOM 0 H LEU A 19 -10.920 15.782 -3.885 1.00 0.00 H new ATOM 0 HA LEU A 19 -9.876 18.415 -4.329 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -9.919 16.542 -1.892 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -9.159 18.120 -1.841 1.00 0.00 H new ATOM 0 HG LEU A 19 -12.090 17.628 -2.463 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -12.489 18.553 -0.167 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -11.530 17.055 -0.116 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -10.729 18.631 0.090 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -12.389 20.054 -2.117 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -10.629 20.238 -1.931 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -11.307 19.700 -3.485 1.00 0.00 H new ATOM 306 N VAL A 20 -7.740 15.931 -3.694 1.00 0.00 N ATOM 307 CA VAL A 20 -6.341 15.525 -3.741 1.00 0.00 C ATOM 308 C VAL A 20 -5.854 15.367 -5.165 1.00 0.00 C ATOM 309 O VAL A 20 -4.804 15.873 -5.551 1.00 0.00 O ATOM 310 CB VAL A 20 -6.087 14.216 -2.988 1.00 0.00 C ATOM 311 CG1 VAL A 20 -4.602 13.797 -3.068 1.00 0.00 C ATOM 312 CG2 VAL A 20 -6.497 14.409 -1.522 1.00 0.00 C ATOM 0 H VAL A 20 -8.358 15.186 -3.374 1.00 0.00 H new ATOM 0 HA VAL A 20 -5.786 16.325 -3.251 1.00 0.00 H new ATOM 0 HB VAL A 20 -6.677 13.423 -3.448 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -4.457 12.864 -2.523 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -4.320 13.655 -4.111 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -3.980 14.575 -2.626 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -6.322 13.485 -0.971 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -5.906 15.212 -1.081 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -7.555 14.668 -1.471 1.00 0.00 H new ATOM 322 N THR A 21 -6.641 14.677 -6.004 1.00 0.00 N ATOM 323 CA THR A 21 -6.179 14.313 -7.340 1.00 0.00 C ATOM 324 C THR A 21 -6.801 15.214 -8.393 1.00 0.00 C ATOM 325 O THR A 21 -6.513 15.133 -9.589 1.00 0.00 O ATOM 326 CB THR A 21 -6.451 12.856 -7.684 1.00 0.00 C ATOM 327 OG1 THR A 21 -6.090 12.044 -6.580 1.00 0.00 O ATOM 328 CG2 THR A 21 -5.579 12.369 -8.851 1.00 0.00 C ATOM 0 H THR A 21 -7.586 14.366 -5.780 1.00 0.00 H new ATOM 0 HA THR A 21 -5.098 14.451 -7.335 1.00 0.00 H new ATOM 0 HB THR A 21 -7.507 12.785 -7.943 1.00 0.00 H new ATOM 0 HG1 THR A 21 -6.576 11.194 -6.626 1.00 0.00 H new ATOM 0 HG21 THR A 21 -5.806 11.324 -9.063 1.00 0.00 H new ATOM 0 HG22 THR A 21 -5.785 12.972 -9.735 1.00 0.00 H new ATOM 0 HG23 THR A 21 -4.527 12.465 -8.584 1.00 0.00 H new ATOM 336 N LYS A 22 -7.664 16.151 -7.958 1.00 0.00 N ATOM 337 CA LYS A 22 -8.302 17.155 -8.784 1.00 0.00 C ATOM 338 C LYS A 22 -9.055 16.602 -9.997 1.00 0.00 C ATOM 339 O LYS A 22 -8.833 16.977 -11.151 1.00 0.00 O ATOM 340 CB LYS A 22 -7.299 18.283 -9.172 1.00 0.00 C ATOM 341 CG LYS A 22 -7.950 19.625 -9.577 1.00 0.00 C ATOM 342 CD LYS A 22 -7.735 20.039 -11.047 1.00 0.00 C ATOM 343 CE LYS A 22 -6.273 20.348 -11.399 1.00 0.00 C ATOM 344 NZ LYS A 22 -6.163 20.752 -12.819 1.00 0.00 N ATOM 0 H LYS A 22 -7.937 16.219 -6.978 1.00 0.00 H new ATOM 0 HA LYS A 22 -9.084 17.591 -8.162 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -6.631 18.460 -8.329 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -6.682 17.931 -9.999 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -9.021 19.564 -9.386 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -7.556 20.411 -8.933 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -8.093 19.240 -11.695 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -8.343 20.918 -11.259 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -5.897 21.144 -10.757 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -5.654 19.470 -11.214 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -5.169 20.958 -13.045 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -6.503 19.980 -13.427 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -6.739 21.602 -12.984 1.00 0.00 H new ATOM 358 N LYS A 23 -9.969 15.643 -9.763 1.00 0.00 N ATOM 359 CA LYS A 23 -10.739 15.031 -10.831 1.00 0.00 C ATOM 360 C LYS A 23 -12.194 15.463 -10.826 1.00 0.00 C ATOM 361 O LYS A 23 -13.016 14.887 -11.533 1.00 0.00 O ATOM 362 CB LYS A 23 -10.610 13.490 -10.800 1.00 0.00 C ATOM 363 CG LYS A 23 -9.166 13.015 -11.060 1.00 0.00 C ATOM 364 CD LYS A 23 -9.053 11.920 -12.142 1.00 0.00 C ATOM 365 CE LYS A 23 -9.421 12.338 -13.574 1.00 0.00 C ATOM 366 NZ LYS A 23 -8.535 13.427 -14.041 1.00 0.00 N ATOM 0 H LYS A 23 -10.184 15.282 -8.834 1.00 0.00 H new ATOM 0 HA LYS A 23 -10.313 15.389 -11.768 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -10.942 13.120 -9.830 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -11.272 13.058 -11.550 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -8.561 13.871 -11.359 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -8.745 12.636 -10.129 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -8.028 11.548 -12.147 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -9.693 11.086 -11.854 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -9.336 11.481 -14.242 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -10.460 12.667 -13.607 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -8.730 13.627 -15.043 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -8.710 14.283 -13.476 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -7.542 13.137 -13.933 1.00 0.00 H new HETATM 380 N ABA A 24 -12.535 16.524 -10.072 1.00 0.00 N HETATM 381 CA ABA A 24 -13.828 17.180 -10.157 1.00 0.00 C HETATM 382 C ABA A 24 -13.636 18.548 -10.782 1.00 0.00 C HETATM 383 O ABA A 24 -12.523 19.081 -10.822 1.00 0.00 O HETATM 384 CB ABA A 24 -14.501 17.352 -8.765 1.00 0.00 C HETATM 385 CG ABA A 24 -14.846 16.001 -8.181 1.00 0.00 C HETATM 0 HG2 ABA A 24 -15.534 15.481 -8.848 1.00 0.00 H new HETATM 0 HB3 ABA A 24 -15.403 17.956 -8.861 1.00 0.00 H new HETATM 0 HB2 ABA A 24 -13.830 17.886 -8.092 1.00 0.00 H new HETATM 0 HA ABA A 24 -14.482 16.552 -10.762 1.00 0.00 H new TER 391 ABA A 24