USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=4 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+ 130:sc= 0.0713 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 134:sc= 1.73 (180deg=-0.382) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 144:sc= 1.4 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 0.782 2.667 -8.622 1.00 0.00 N ATOM 2 CA PHE A 1 1.649 3.376 -7.723 1.00 0.00 C ATOM 3 C PHE A 1 0.972 3.432 -6.376 1.00 0.00 C ATOM 4 O PHE A 1 -0.246 3.593 -6.303 1.00 0.00 O ATOM 5 CB PHE A 1 1.962 4.787 -8.284 1.00 0.00 C ATOM 6 CG PHE A 1 3.063 5.464 -7.520 1.00 0.00 C ATOM 7 CD1 PHE A 1 2.793 6.590 -6.727 1.00 0.00 C ATOM 8 CD2 PHE A 1 4.375 4.971 -7.584 1.00 0.00 C ATOM 9 CE1 PHE A 1 3.818 7.209 -5.998 1.00 0.00 C ATOM 10 CE2 PHE A 1 5.403 5.587 -6.857 1.00 0.00 C ATOM 11 CZ PHE A 1 5.122 6.705 -6.062 1.00 0.00 C ATOM 0 H1 PHE A 1 0.663 3.218 -9.496 1.00 0.00 H new ATOM 0 H2 PHE A 1 1.200 1.742 -8.850 1.00 0.00 H new ATOM 0 H3 PHE A 1 -0.145 2.527 -8.172 1.00 0.00 H new ATOM 0 HA PHE A 1 2.606 2.866 -7.616 1.00 0.00 H new ATOM 0 HB2 PHE A 1 2.246 4.705 -9.333 1.00 0.00 H new ATOM 0 HB3 PHE A 1 1.062 5.401 -8.244 1.00 0.00 H new ATOM 0 HD1 PHE A 1 1.788 6.983 -6.678 1.00 0.00 H new ATOM 0 HD2 PHE A 1 4.595 4.110 -8.198 1.00 0.00 H new ATOM 0 HE1 PHE A 1 3.602 8.074 -5.388 1.00 0.00 H new ATOM 0 HE2 PHE A 1 6.410 5.200 -6.910 1.00 0.00 H new ATOM 0 HZ PHE A 1 5.912 7.179 -5.498 1.00 0.00 H new ATOM 21 N LEU A 2 1.763 3.229 -5.291 1.00 0.00 N ATOM 22 CA LEU A 2 1.280 2.787 -3.986 1.00 0.00 C ATOM 23 C LEU A 2 0.681 1.376 -4.080 1.00 0.00 C ATOM 24 O LEU A 2 0.545 0.814 -5.168 1.00 0.00 O ATOM 25 CB LEU A 2 0.287 3.773 -3.279 1.00 0.00 C ATOM 26 CG LEU A 2 0.887 5.014 -2.576 1.00 0.00 C ATOM 27 CD1 LEU A 2 1.820 4.646 -1.412 1.00 0.00 C ATOM 28 CD2 LEU A 2 1.572 5.983 -3.546 1.00 0.00 C ATOM 0 H LEU A 2 2.772 3.375 -5.314 1.00 0.00 H new ATOM 0 HA LEU A 2 2.161 2.771 -3.345 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -0.427 4.122 -4.025 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -0.277 3.207 -2.538 1.00 0.00 H new ATOM 0 HG LEU A 2 0.031 5.540 -2.153 1.00 0.00 H new ATOM 0 HD11 LEU A 2 2.211 5.556 -0.957 1.00 0.00 H new ATOM 0 HD12 LEU A 2 1.264 4.077 -0.666 1.00 0.00 H new ATOM 0 HD13 LEU A 2 2.648 4.043 -1.786 1.00 0.00 H new ATOM 0 HD21 LEU A 2 1.972 6.832 -2.991 1.00 0.00 H new ATOM 0 HD22 LEU A 2 2.385 5.470 -4.059 1.00 0.00 H new ATOM 0 HD23 LEU A 2 0.847 6.338 -4.279 1.00 0.00 H new ATOM 40 N PRO A 3 0.336 0.693 -3.000 1.00 0.00 N ATOM 41 CA PRO A 3 -0.726 -0.295 -3.063 1.00 0.00 C ATOM 42 C PRO A 3 -2.079 0.386 -3.261 1.00 0.00 C ATOM 43 O PRO A 3 -2.158 1.602 -3.419 1.00 0.00 O ATOM 44 CB PRO A 3 -0.619 -1.006 -1.700 1.00 0.00 C ATOM 45 CG PRO A 3 -0.059 0.063 -0.760 1.00 0.00 C ATOM 46 CD PRO A 3 0.914 0.822 -1.660 1.00 0.00 C ATOM 0 HA PRO A 3 -0.637 -0.990 -3.898 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -1.591 -1.365 -1.361 1.00 0.00 H new ATOM 0 HB3 PRO A 3 0.039 -1.873 -1.754 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -0.843 0.713 -0.372 1.00 0.00 H new ATOM 0 HG3 PRO A 3 0.444 -0.377 0.101 1.00 0.00 H new ATOM 0 HD2 PRO A 3 1.000 1.867 -1.362 1.00 0.00 H new ATOM 0 HD3 PRO A 3 1.915 0.394 -1.615 1.00 0.00 H new ATOM 54 N ILE A 4 -3.182 -0.378 -3.190 1.00 0.00 N ATOM 55 CA ILE A 4 -4.546 0.045 -3.476 1.00 0.00 C ATOM 56 C ILE A 4 -5.029 1.324 -2.814 1.00 0.00 C ATOM 57 O ILE A 4 -5.925 1.983 -3.324 1.00 0.00 O ATOM 58 CB ILE A 4 -5.559 -1.081 -3.235 1.00 0.00 C ATOM 59 CG1 ILE A 4 -5.554 -1.595 -1.773 1.00 0.00 C ATOM 60 CG2 ILE A 4 -5.276 -2.212 -4.250 1.00 0.00 C ATOM 61 CD1 ILE A 4 -6.659 -2.621 -1.487 1.00 0.00 C ATOM 0 H ILE A 4 -3.134 -1.359 -2.916 1.00 0.00 H new ATOM 0 HA ILE A 4 -4.490 0.290 -4.537 1.00 0.00 H new ATOM 0 HB ILE A 4 -6.565 -0.690 -3.389 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -4.585 -2.045 -1.557 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -5.670 -0.748 -1.097 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -5.986 -3.025 -4.096 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -5.380 -1.826 -5.264 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -4.262 -2.584 -4.106 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -6.599 -2.940 -0.446 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -7.633 -2.168 -1.672 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -6.531 -3.485 -2.139 1.00 0.00 H new ATOM 73 N LEU A 5 -4.482 1.690 -1.643 1.00 0.00 N ATOM 74 CA LEU A 5 -4.740 2.900 -0.880 1.00 0.00 C ATOM 75 C LEU A 5 -4.922 4.199 -1.669 1.00 0.00 C ATOM 76 O LEU A 5 -5.853 4.957 -1.408 1.00 0.00 O ATOM 77 CB LEU A 5 -3.629 3.068 0.187 1.00 0.00 C ATOM 78 CG LEU A 5 -3.340 1.802 1.034 1.00 0.00 C ATOM 79 CD1 LEU A 5 -2.214 2.081 2.041 1.00 0.00 C ATOM 80 CD2 LEU A 5 -4.576 1.272 1.778 1.00 0.00 C ATOM 0 H LEU A 5 -3.797 1.094 -1.178 1.00 0.00 H new ATOM 0 HA LEU A 5 -5.722 2.742 -0.435 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -2.709 3.371 -0.312 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -3.910 3.880 0.858 1.00 0.00 H new ATOM 0 HG LEU A 5 -3.035 1.027 0.331 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -2.021 1.184 2.629 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -1.308 2.365 1.505 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -2.512 2.893 2.705 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -4.304 0.386 2.351 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -4.951 2.040 2.454 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -5.352 1.014 1.057 1.00 0.00 H new ATOM 92 N ALA A 6 -4.081 4.472 -2.690 1.00 0.00 N ATOM 93 CA ALA A 6 -4.251 5.614 -3.579 1.00 0.00 C ATOM 94 C ALA A 6 -5.561 5.570 -4.382 1.00 0.00 C ATOM 95 O ALA A 6 -6.298 6.548 -4.506 1.00 0.00 O ATOM 96 CB ALA A 6 -3.054 5.658 -4.549 1.00 0.00 C ATOM 0 H ALA A 6 -3.267 3.898 -2.911 1.00 0.00 H new ATOM 0 HA ALA A 6 -4.298 6.510 -2.960 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -3.163 6.507 -5.223 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -2.129 5.762 -3.981 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -3.022 4.736 -5.129 1.00 0.00 H new ATOM 102 N SER A 7 -5.914 4.391 -4.916 1.00 0.00 N ATOM 103 CA SER A 7 -7.189 4.124 -5.560 1.00 0.00 C ATOM 104 C SER A 7 -8.366 4.102 -4.604 1.00 0.00 C ATOM 105 O SER A 7 -9.481 4.478 -4.948 1.00 0.00 O ATOM 106 CB SER A 7 -7.213 2.740 -6.263 1.00 0.00 C ATOM 107 OG SER A 7 -6.082 2.572 -7.113 1.00 0.00 O ATOM 0 H SER A 7 -5.296 3.580 -4.906 1.00 0.00 H new ATOM 0 HA SER A 7 -7.287 4.947 -6.268 1.00 0.00 H new ATOM 0 HB2 SER A 7 -7.228 1.949 -5.513 1.00 0.00 H new ATOM 0 HB3 SER A 7 -8.128 2.642 -6.848 1.00 0.00 H new ATOM 0 HG SER A 7 -6.122 1.691 -7.541 1.00 0.00 H new ATOM 113 N LEU A 8 -8.170 3.637 -3.358 1.00 0.00 N ATOM 114 CA LEU A 8 -9.173 3.712 -2.313 1.00 0.00 C ATOM 115 C LEU A 8 -9.506 5.126 -1.906 1.00 0.00 C ATOM 116 O LEU A 8 -10.673 5.448 -1.680 1.00 0.00 O ATOM 117 CB LEU A 8 -8.813 2.882 -1.058 1.00 0.00 C ATOM 118 CG LEU A 8 -8.813 1.351 -1.272 1.00 0.00 C ATOM 119 CD1 LEU A 8 -8.356 0.654 0.017 1.00 0.00 C ATOM 120 CD2 LEU A 8 -10.190 0.802 -1.684 1.00 0.00 C ATOM 0 H LEU A 8 -7.300 3.197 -3.058 1.00 0.00 H new ATOM 0 HA LEU A 8 -10.060 3.272 -2.768 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -7.826 3.186 -0.709 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -9.520 3.124 -0.264 1.00 0.00 H new ATOM 0 HG LEU A 8 -8.124 1.144 -2.091 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -8.356 -0.426 -0.134 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -7.349 0.985 0.272 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -9.038 0.907 0.829 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -10.126 -0.278 -1.819 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -10.919 1.027 -0.906 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -10.502 1.267 -2.619 1.00 0.00 H new ATOM 132 N ALA A 9 -8.493 6.018 -1.882 1.00 0.00 N ATOM 133 CA ALA A 9 -8.682 7.446 -1.753 1.00 0.00 C ATOM 134 C ALA A 9 -9.568 7.986 -2.862 1.00 0.00 C ATOM 135 O ALA A 9 -10.492 8.742 -2.603 1.00 0.00 O ATOM 136 CB ALA A 9 -7.325 8.175 -1.726 1.00 0.00 C ATOM 0 H ALA A 9 -7.513 5.744 -1.954 1.00 0.00 H new ATOM 0 HA ALA A 9 -9.188 7.633 -0.806 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -7.490 9.248 -1.628 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -6.738 7.820 -0.879 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -6.785 7.974 -2.651 1.00 0.00 H new ATOM 142 N ALA A 10 -9.381 7.540 -4.119 1.00 0.00 N ATOM 143 CA ALA A 10 -10.338 7.823 -5.168 1.00 0.00 C ATOM 144 C ALA A 10 -11.751 7.290 -4.973 1.00 0.00 C ATOM 145 O ALA A 10 -12.750 7.986 -5.136 1.00 0.00 O ATOM 146 CB ALA A 10 -9.856 7.210 -6.502 1.00 0.00 C ATOM 0 H ALA A 10 -8.577 6.987 -4.416 1.00 0.00 H new ATOM 0 HA ALA A 10 -10.390 8.912 -5.156 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -10.582 7.428 -7.286 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -8.891 7.639 -6.772 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -9.755 6.130 -6.391 1.00 0.00 H new ATOM 152 N LYS A 11 -11.866 5.999 -4.633 1.00 0.00 N ATOM 153 CA LYS A 11 -13.130 5.303 -4.624 1.00 0.00 C ATOM 154 C LYS A 11 -14.017 5.618 -3.434 1.00 0.00 C ATOM 155 O LYS A 11 -15.241 5.739 -3.555 1.00 0.00 O ATOM 156 CB LYS A 11 -12.866 3.769 -4.731 1.00 0.00 C ATOM 157 CG LYS A 11 -14.015 2.805 -4.343 1.00 0.00 C ATOM 158 CD LYS A 11 -15.334 2.978 -5.124 1.00 0.00 C ATOM 159 CE LYS A 11 -16.599 2.612 -4.325 1.00 0.00 C ATOM 160 NZ LYS A 11 -16.695 3.454 -3.107 1.00 0.00 N ATOM 0 H LYS A 11 -11.074 5.419 -4.358 1.00 0.00 H new ATOM 0 HA LYS A 11 -13.691 5.660 -5.488 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -12.580 3.550 -5.760 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -12.006 3.533 -4.104 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -13.666 1.781 -4.480 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -14.225 2.931 -3.281 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -15.414 4.014 -5.453 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -15.294 2.361 -6.021 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -17.484 2.754 -4.945 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -16.571 1.558 -4.047 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -17.665 3.818 -3.012 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -16.456 2.884 -2.271 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -16.032 4.251 -3.183 1.00 0.00 H new ATOM 174 N PHE A 12 -13.445 5.711 -2.228 1.00 0.00 N ATOM 175 CA PHE A 12 -14.218 5.996 -1.035 1.00 0.00 C ATOM 176 C PHE A 12 -14.074 7.430 -0.629 1.00 0.00 C ATOM 177 O PHE A 12 -14.808 7.934 0.219 1.00 0.00 O ATOM 178 CB PHE A 12 -13.812 5.053 0.123 1.00 0.00 C ATOM 179 CG PHE A 12 -14.510 3.738 -0.078 1.00 0.00 C ATOM 180 CD1 PHE A 12 -15.861 3.610 0.285 1.00 0.00 C ATOM 181 CD2 PHE A 12 -13.849 2.638 -0.645 1.00 0.00 C ATOM 182 CE1 PHE A 12 -16.544 2.404 0.084 1.00 0.00 C ATOM 183 CE2 PHE A 12 -14.530 1.430 -0.855 1.00 0.00 C ATOM 184 CZ PHE A 12 -15.878 1.314 -0.490 1.00 0.00 C ATOM 0 H PHE A 12 -12.446 5.591 -2.062 1.00 0.00 H new ATOM 0 HA PHE A 12 -15.268 5.817 -1.266 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -12.731 4.912 0.137 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -14.089 5.488 1.083 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -16.378 4.450 0.724 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -12.808 2.722 -0.922 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -17.581 2.315 0.371 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -14.016 0.590 -1.298 1.00 0.00 H new ATOM 0 HZ PHE A 12 -16.403 0.384 -0.651 1.00 0.00 H new ATOM 194 N GLY A 13 -13.201 8.156 -1.331 1.00 0.00 N ATOM 195 CA GLY A 13 -13.176 9.592 -1.299 1.00 0.00 C ATOM 196 C GLY A 13 -13.582 10.158 -2.622 1.00 0.00 C ATOM 197 O GLY A 13 -12.710 10.586 -3.371 1.00 0.00 O ATOM 0 H GLY A 13 -12.492 7.745 -1.938 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -13.848 9.955 -0.521 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -12.175 9.937 -1.042 1.00 0.00 H new ATOM 201 N PRO A 14 -14.859 10.297 -2.968 1.00 0.00 N ATOM 202 CA PRO A 14 -15.263 11.170 -4.063 1.00 0.00 C ATOM 203 C PRO A 14 -14.891 12.602 -3.737 1.00 0.00 C ATOM 204 O PRO A 14 -14.545 13.359 -4.634 1.00 0.00 O ATOM 205 CB PRO A 14 -16.775 10.926 -4.196 1.00 0.00 C ATOM 206 CG PRO A 14 -17.215 10.443 -2.809 1.00 0.00 C ATOM 207 CD PRO A 14 -16.000 9.655 -2.317 1.00 0.00 C ATOM 0 HA PRO A 14 -14.766 10.968 -5.012 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -17.299 11.838 -4.483 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -16.990 10.180 -4.962 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -17.450 11.277 -2.147 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -18.106 9.818 -2.863 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -15.913 9.697 -1.231 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -16.072 8.602 -2.590 1.00 0.00 H new ATOM 215 N LYS A 15 -14.895 12.978 -2.441 1.00 0.00 N ATOM 216 CA LYS A 15 -14.218 14.173 -1.986 1.00 0.00 C ATOM 217 C LYS A 15 -12.699 14.117 -2.163 1.00 0.00 C ATOM 218 O LYS A 15 -12.095 15.064 -2.656 1.00 0.00 O ATOM 219 CB LYS A 15 -14.511 14.490 -0.494 1.00 0.00 C ATOM 220 CG LYS A 15 -15.925 15.037 -0.212 1.00 0.00 C ATOM 221 CD LYS A 15 -16.840 14.071 0.567 1.00 0.00 C ATOM 222 CE LYS A 15 -18.104 14.769 1.097 1.00 0.00 C ATOM 223 NZ LYS A 15 -18.892 13.872 1.978 1.00 0.00 N ATOM 0 H LYS A 15 -15.367 12.457 -1.702 1.00 0.00 H new ATOM 0 HA LYS A 15 -14.621 14.962 -2.621 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -14.365 13.582 0.091 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -13.779 15.217 -0.142 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -15.836 15.966 0.351 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -16.402 15.283 -1.161 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -17.129 13.244 -0.082 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -16.286 13.643 1.402 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -17.822 15.666 1.648 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -18.721 15.091 0.259 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -19.737 14.374 2.318 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -19.182 13.028 1.444 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -18.310 13.585 2.791 1.00 0.00 H new ATOM 237 N LEU A 16 -12.031 13.003 -1.792 1.00 0.00 N ATOM 238 CA LEU A 16 -10.586 12.886 -1.906 1.00 0.00 C ATOM 239 C LEU A 16 -10.078 12.901 -3.339 1.00 0.00 C ATOM 240 O LEU A 16 -9.097 13.574 -3.611 1.00 0.00 O ATOM 241 CB LEU A 16 -9.920 11.727 -1.117 1.00 0.00 C ATOM 242 CG LEU A 16 -9.843 11.882 0.425 1.00 0.00 C ATOM 243 CD1 LEU A 16 -8.946 13.059 0.844 1.00 0.00 C ATOM 244 CD2 LEU A 16 -11.206 11.976 1.128 1.00 0.00 C ATOM 0 H LEU A 16 -12.486 12.174 -1.410 1.00 0.00 H new ATOM 0 HA LEU A 16 -10.264 13.802 -1.410 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -10.464 10.809 -1.339 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -8.906 11.597 -1.496 1.00 0.00 H new ATOM 0 HG LEU A 16 -9.390 10.950 0.763 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -8.922 13.129 1.931 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -7.936 12.898 0.468 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -9.344 13.985 0.429 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -11.055 12.082 2.202 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -11.751 12.841 0.751 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -11.781 11.071 0.930 1.00 0.00 H new ATOM 256 N PHE A 17 -10.708 12.235 -4.328 1.00 0.00 N ATOM 257 CA PHE A 17 -10.244 12.374 -5.705 1.00 0.00 C ATOM 258 C PHE A 17 -10.616 13.693 -6.359 1.00 0.00 C ATOM 259 O PHE A 17 -9.948 14.131 -7.292 1.00 0.00 O ATOM 260 CB PHE A 17 -10.688 11.211 -6.634 1.00 0.00 C ATOM 261 CG PHE A 17 -9.491 10.492 -7.233 1.00 0.00 C ATOM 262 CD1 PHE A 17 -9.495 10.108 -8.586 1.00 0.00 C ATOM 263 CD2 PHE A 17 -8.375 10.142 -6.443 1.00 0.00 C ATOM 264 CE1 PHE A 17 -8.425 9.387 -9.134 1.00 0.00 C ATOM 265 CE2 PHE A 17 -7.304 9.421 -6.987 1.00 0.00 C ATOM 266 CZ PHE A 17 -7.329 9.043 -8.333 1.00 0.00 C ATOM 0 H PHE A 17 -11.510 11.619 -4.198 1.00 0.00 H new ATOM 0 HA PHE A 17 -9.160 12.342 -5.596 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -11.294 10.503 -6.069 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -11.317 11.602 -7.434 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -10.335 10.372 -9.212 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -8.346 10.434 -5.404 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -8.446 9.097 -10.174 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -6.460 9.157 -6.367 1.00 0.00 H new ATOM 0 HZ PHE A 17 -6.505 8.487 -8.754 1.00 0.00 H new HETATM 276 N ABA A 18 -11.652 14.400 -5.871 1.00 0.00 N HETATM 277 CA ABA A 18 -11.858 15.795 -6.222 1.00 0.00 C HETATM 278 C ABA A 18 -10.755 16.699 -5.692 1.00 0.00 C HETATM 279 O ABA A 18 -10.307 17.602 -6.392 1.00 0.00 O HETATM 280 CB ABA A 18 -13.241 16.325 -5.757 1.00 0.00 C HETATM 281 CG ABA A 18 -14.323 15.828 -6.688 1.00 0.00 C HETATM 0 HG3 ABA A 18 -14.336 14.738 -6.682 1.00 0.00 H new HETATM 0 HB3 ABA A 18 -13.236 17.415 -5.741 1.00 0.00 H new HETATM 0 HB2 ABA A 18 -13.444 15.992 -4.739 1.00 0.00 H new HETATM 0 HA ABA A 18 -11.828 15.825 -7.311 1.00 0.00 H new ATOM 287 N LEU A 19 -10.276 16.475 -4.451 1.00 0.00 N ATOM 288 CA LEU A 19 -9.236 17.304 -3.869 1.00 0.00 C ATOM 289 C LEU A 19 -7.807 16.874 -4.192 1.00 0.00 C ATOM 290 O LEU A 19 -7.035 17.641 -4.759 1.00 0.00 O ATOM 291 CB LEU A 19 -9.390 17.373 -2.330 1.00 0.00 C ATOM 292 CG LEU A 19 -10.693 18.051 -1.855 1.00 0.00 C ATOM 293 CD1 LEU A 19 -10.805 17.956 -0.327 1.00 0.00 C ATOM 294 CD2 LEU A 19 -10.785 19.519 -2.302 1.00 0.00 C ATOM 0 H LEU A 19 -10.602 15.723 -3.844 1.00 0.00 H new ATOM 0 HA LEU A 19 -9.381 18.281 -4.330 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -9.352 16.361 -1.926 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -8.540 17.914 -1.915 1.00 0.00 H new ATOM 0 HG LEU A 19 -11.524 17.520 -2.319 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -11.727 18.437 0.001 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -10.816 16.908 -0.027 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -9.952 18.456 0.132 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -11.719 19.951 -1.943 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -9.945 20.078 -1.890 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -10.756 19.570 -3.390 1.00 0.00 H new ATOM 306 N VAL A 20 -7.417 15.629 -3.854 1.00 0.00 N ATOM 307 CA VAL A 20 -6.063 15.103 -3.966 1.00 0.00 C ATOM 308 C VAL A 20 -5.620 14.950 -5.409 1.00 0.00 C ATOM 309 O VAL A 20 -4.507 15.307 -5.787 1.00 0.00 O ATOM 310 CB VAL A 20 -5.905 13.763 -3.243 1.00 0.00 C ATOM 311 CG1 VAL A 20 -4.465 13.220 -3.364 1.00 0.00 C ATOM 312 CG2 VAL A 20 -6.259 13.958 -1.757 1.00 0.00 C ATOM 0 H VAL A 20 -8.072 14.942 -3.481 1.00 0.00 H new ATOM 0 HA VAL A 20 -5.422 15.841 -3.484 1.00 0.00 H new ATOM 0 HB VAL A 20 -6.574 13.037 -3.705 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -4.390 12.268 -2.839 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -4.218 13.075 -4.416 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -3.769 13.933 -2.923 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -6.151 13.010 -1.230 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -5.589 14.697 -1.317 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -7.289 14.305 -1.671 1.00 0.00 H new ATOM 322 N THR A 21 -6.501 14.408 -6.269 1.00 0.00 N ATOM 323 CA THR A 21 -6.122 14.054 -7.635 1.00 0.00 C ATOM 324 C THR A 21 -6.928 14.853 -8.643 1.00 0.00 C ATOM 325 O THR A 21 -6.891 14.620 -9.850 1.00 0.00 O ATOM 326 CB THR A 21 -6.175 12.554 -7.891 1.00 0.00 C ATOM 327 OG1 THR A 21 -5.498 11.883 -6.839 1.00 0.00 O ATOM 328 CG2 THR A 21 -5.455 12.114 -9.177 1.00 0.00 C ATOM 0 H THR A 21 -7.474 14.209 -6.037 1.00 0.00 H new ATOM 0 HA THR A 21 -5.075 14.329 -7.765 1.00 0.00 H new ATOM 0 HB THR A 21 -7.234 12.309 -7.970 1.00 0.00 H new ATOM 0 HG1 THR A 21 -5.956 11.040 -6.640 1.00 0.00 H new ATOM 0 HG21 THR A 21 -5.538 11.033 -9.288 1.00 0.00 H new ATOM 0 HG22 THR A 21 -5.913 12.603 -10.036 1.00 0.00 H new ATOM 0 HG23 THR A 21 -4.403 12.393 -9.119 1.00 0.00 H new ATOM 336 N LYS A 22 -7.646 15.884 -8.155 1.00 0.00 N ATOM 337 CA LYS A 22 -8.291 16.920 -8.942 1.00 0.00 C ATOM 338 C LYS A 22 -9.217 16.439 -10.062 1.00 0.00 C ATOM 339 O LYS A 22 -9.097 16.833 -11.220 1.00 0.00 O ATOM 340 CB LYS A 22 -7.232 17.946 -9.465 1.00 0.00 C ATOM 341 CG LYS A 22 -7.650 19.438 -9.452 1.00 0.00 C ATOM 342 CD LYS A 22 -8.774 19.869 -10.422 1.00 0.00 C ATOM 343 CE LYS A 22 -8.469 19.779 -11.928 1.00 0.00 C ATOM 344 NZ LYS A 22 -7.404 20.731 -12.313 1.00 0.00 N ATOM 0 H LYS A 22 -7.791 16.011 -7.153 1.00 0.00 H new ATOM 0 HA LYS A 22 -8.974 17.412 -8.249 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -6.328 17.840 -8.865 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -6.969 17.674 -10.487 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -7.963 19.692 -8.439 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -6.767 20.037 -9.672 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -9.652 19.257 -10.217 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -9.044 20.900 -10.192 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -8.162 18.764 -12.180 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -9.373 19.990 -12.499 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -7.218 20.650 -13.333 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -7.709 21.701 -12.093 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -6.535 20.513 -11.784 1.00 0.00 H new ATOM 358 N LYS A 23 -10.188 15.568 -9.750 1.00 0.00 N ATOM 359 CA LYS A 23 -11.144 15.078 -10.732 1.00 0.00 C ATOM 360 C LYS A 23 -12.531 15.645 -10.495 1.00 0.00 C ATOM 361 O LYS A 23 -13.535 15.097 -10.934 1.00 0.00 O ATOM 362 CB LYS A 23 -11.129 13.529 -10.824 1.00 0.00 C ATOM 363 CG LYS A 23 -9.770 12.946 -11.283 1.00 0.00 C ATOM 364 CD LYS A 23 -9.296 13.487 -12.651 1.00 0.00 C ATOM 365 CE LYS A 23 -7.908 13.018 -13.107 1.00 0.00 C ATOM 366 NZ LYS A 23 -7.938 11.587 -13.476 1.00 0.00 N ATOM 0 H LYS A 23 -10.325 15.190 -8.813 1.00 0.00 H new ATOM 0 HA LYS A 23 -10.830 15.443 -11.710 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -11.382 13.113 -9.849 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -11.905 13.208 -11.518 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -9.014 13.172 -10.531 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -9.850 11.860 -11.339 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -10.024 13.196 -13.408 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -9.296 14.576 -12.610 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -7.579 13.612 -13.960 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -7.183 13.178 -12.309 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -6.990 11.287 -13.782 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -8.231 11.022 -12.653 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -8.614 11.443 -14.253 1.00 0.00 H new HETATM 380 N ABA A 24 -12.599 16.807 -9.821 1.00 0.00 N HETATM 381 CA ABA A 24 -13.789 17.636 -9.759 1.00 0.00 C HETATM 382 C ABA A 24 -13.436 19.004 -10.319 1.00 0.00 C HETATM 383 O ABA A 24 -12.258 19.335 -10.496 1.00 0.00 O HETATM 384 CB ABA A 24 -14.327 17.806 -8.312 1.00 0.00 C HETATM 385 CG ABA A 24 -14.789 16.469 -7.777 1.00 0.00 C HETATM 0 HG2 ABA A 24 -15.583 16.077 -8.413 1.00 0.00 H new HETATM 0 HB3 ABA A 24 -15.153 18.517 -8.303 1.00 0.00 H new HETATM 0 HB2 ABA A 24 -13.547 18.215 -7.670 1.00 0.00 H new HETATM 0 HA ABA A 24 -14.574 17.148 -10.338 1.00 0.00 H new TER 391 ABA A 24