USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=5 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 175:sc= 1.78 (180deg=1.73) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot -45:sc= 1.23 USER MOD Single : A 22 LYS NZ :NH3+ -168:sc= 1.23 (180deg=0.968) USER MOD Single : A 23 LYS NZ :NH3+ 156:sc= 0.253 (180deg=0.0856) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 4.297 1.729 -6.612 1.00 0.00 N ATOM 2 CA PHE A 1 4.752 2.841 -5.810 1.00 0.00 C ATOM 3 C PHE A 1 3.945 2.871 -4.541 1.00 0.00 C ATOM 4 O PHE A 1 4.449 2.658 -3.441 1.00 0.00 O ATOM 5 CB PHE A 1 4.639 4.166 -6.622 1.00 0.00 C ATOM 6 CG PHE A 1 5.608 5.232 -6.161 1.00 0.00 C ATOM 7 CD1 PHE A 1 5.645 5.694 -4.832 1.00 0.00 C ATOM 8 CD2 PHE A 1 6.482 5.814 -7.096 1.00 0.00 C ATOM 9 CE1 PHE A 1 6.540 6.699 -4.446 1.00 0.00 C ATOM 10 CE2 PHE A 1 7.377 6.821 -6.716 1.00 0.00 C ATOM 11 CZ PHE A 1 7.409 7.262 -5.388 1.00 0.00 C ATOM 0 H1 PHE A 1 4.844 1.691 -7.496 1.00 0.00 H new ATOM 0 H2 PHE A 1 4.430 0.843 -6.084 1.00 0.00 H new ATOM 0 H3 PHE A 1 3.288 1.851 -6.834 1.00 0.00 H new ATOM 0 HA PHE A 1 5.803 2.727 -5.545 1.00 0.00 H new ATOM 0 HB2 PHE A 1 4.816 3.955 -7.676 1.00 0.00 H new ATOM 0 HB3 PHE A 1 3.622 4.549 -6.540 1.00 0.00 H new ATOM 0 HD1 PHE A 1 4.974 5.268 -4.101 1.00 0.00 H new ATOM 0 HD2 PHE A 1 6.463 5.479 -8.123 1.00 0.00 H new ATOM 0 HE1 PHE A 1 6.560 7.040 -3.421 1.00 0.00 H new ATOM 0 HE2 PHE A 1 8.042 7.257 -7.447 1.00 0.00 H new ATOM 0 HZ PHE A 1 8.102 8.035 -5.091 1.00 0.00 H new ATOM 21 N LEU A 2 2.628 3.080 -4.690 1.00 0.00 N ATOM 22 CA LEU A 2 1.668 2.778 -3.664 1.00 0.00 C ATOM 23 C LEU A 2 0.929 1.587 -4.229 1.00 0.00 C ATOM 24 O LEU A 2 0.930 1.402 -5.448 1.00 0.00 O ATOM 25 CB LEU A 2 0.609 3.900 -3.428 1.00 0.00 C ATOM 26 CG LEU A 2 1.097 5.187 -2.722 1.00 0.00 C ATOM 27 CD1 LEU A 2 1.926 4.887 -1.463 1.00 0.00 C ATOM 28 CD2 LEU A 2 1.842 6.138 -3.669 1.00 0.00 C ATOM 0 H LEU A 2 2.215 3.467 -5.539 1.00 0.00 H new ATOM 0 HA LEU A 2 2.177 2.635 -2.711 1.00 0.00 H new ATOM 0 HB2 LEU A 2 0.192 4.181 -4.395 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -0.206 3.479 -2.839 1.00 0.00 H new ATOM 0 HG LEU A 2 0.195 5.706 -2.399 1.00 0.00 H new ATOM 0 HD11 LEU A 2 2.244 5.824 -1.005 1.00 0.00 H new ATOM 0 HD12 LEU A 2 1.319 4.324 -0.754 1.00 0.00 H new ATOM 0 HD13 LEU A 2 2.803 4.300 -1.736 1.00 0.00 H new ATOM 0 HD21 LEU A 2 2.161 7.023 -3.119 1.00 0.00 H new ATOM 0 HD22 LEU A 2 2.716 5.632 -4.080 1.00 0.00 H new ATOM 0 HD23 LEU A 2 1.179 6.435 -4.482 1.00 0.00 H new ATOM 40 N PRO A 3 0.265 0.780 -3.431 1.00 0.00 N ATOM 41 CA PRO A 3 -0.731 -0.129 -3.949 1.00 0.00 C ATOM 42 C PRO A 3 -2.059 0.601 -3.997 1.00 0.00 C ATOM 43 O PRO A 3 -2.106 1.827 -4.071 1.00 0.00 O ATOM 44 CB PRO A 3 -0.695 -1.248 -2.888 1.00 0.00 C ATOM 45 CG PRO A 3 -0.442 -0.512 -1.569 1.00 0.00 C ATOM 46 CD PRO A 3 0.501 0.615 -1.993 1.00 0.00 C ATOM 0 HA PRO A 3 -0.569 -0.512 -4.957 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -1.634 -1.801 -2.861 1.00 0.00 H new ATOM 0 HB3 PRO A 3 0.094 -1.970 -3.098 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -1.365 -0.127 -1.136 1.00 0.00 H new ATOM 0 HG3 PRO A 3 0.013 -1.163 -0.822 1.00 0.00 H new ATOM 0 HD2 PRO A 3 0.287 1.535 -1.449 1.00 0.00 H new ATOM 0 HD3 PRO A 3 1.541 0.358 -1.790 1.00 0.00 H new ATOM 54 N ILE A 4 -3.170 -0.141 -3.875 1.00 0.00 N ATOM 55 CA ILE A 4 -4.538 0.323 -3.953 1.00 0.00 C ATOM 56 C ILE A 4 -4.912 1.523 -3.101 1.00 0.00 C ATOM 57 O ILE A 4 -5.839 2.240 -3.447 1.00 0.00 O ATOM 58 CB ILE A 4 -5.531 -0.821 -3.705 1.00 0.00 C ATOM 59 CG1 ILE A 4 -5.361 -1.475 -2.310 1.00 0.00 C ATOM 60 CG2 ILE A 4 -5.377 -1.847 -4.852 1.00 0.00 C ATOM 61 CD1 ILE A 4 -6.384 -2.585 -2.028 1.00 0.00 C ATOM 0 H ILE A 4 -3.119 -1.146 -3.708 1.00 0.00 H new ATOM 0 HA ILE A 4 -4.607 0.687 -4.978 1.00 0.00 H new ATOM 0 HB ILE A 4 -6.544 -0.419 -3.701 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -4.356 -1.889 -2.231 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -5.450 -0.706 -1.543 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -6.073 -2.671 -4.699 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -5.592 -1.363 -5.805 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -4.357 -2.231 -4.862 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -6.207 -2.999 -1.035 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -7.392 -2.172 -2.075 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -6.280 -3.373 -2.774 1.00 0.00 H new ATOM 73 N LEU A 5 -4.244 1.771 -1.962 1.00 0.00 N ATOM 74 CA LEU A 5 -4.581 2.800 -0.992 1.00 0.00 C ATOM 75 C LEU A 5 -4.757 4.214 -1.540 1.00 0.00 C ATOM 76 O LEU A 5 -5.707 4.906 -1.179 1.00 0.00 O ATOM 77 CB LEU A 5 -3.524 2.805 0.140 1.00 0.00 C ATOM 78 CG LEU A 5 -3.315 1.437 0.835 1.00 0.00 C ATOM 79 CD1 LEU A 5 -2.176 1.536 1.860 1.00 0.00 C ATOM 80 CD2 LEU A 5 -4.586 0.916 1.523 1.00 0.00 C ATOM 0 H LEU A 5 -3.422 1.232 -1.690 1.00 0.00 H new ATOM 0 HA LEU A 5 -5.570 2.526 -0.626 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -2.571 3.137 -0.272 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -3.819 3.538 0.891 1.00 0.00 H new ATOM 0 HG LEU A 5 -3.056 0.723 0.053 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -2.037 0.569 2.344 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -1.255 1.825 1.354 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -2.427 2.285 2.611 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -4.378 -0.046 1.992 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -4.907 1.629 2.283 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -5.377 0.795 0.783 1.00 0.00 H new ATOM 92 N ALA A 6 -3.894 4.664 -2.474 1.00 0.00 N ATOM 93 CA ALA A 6 -4.061 5.940 -3.156 1.00 0.00 C ATOM 94 C ALA A 6 -5.347 6.003 -3.984 1.00 0.00 C ATOM 95 O ALA A 6 -6.128 6.954 -3.932 1.00 0.00 O ATOM 96 CB ALA A 6 -2.849 6.158 -4.084 1.00 0.00 C ATOM 0 H ALA A 6 -3.067 4.145 -2.768 1.00 0.00 H new ATOM 0 HA ALA A 6 -4.129 6.720 -2.398 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -2.956 7.110 -4.604 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -1.934 6.169 -3.491 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -2.799 5.349 -4.813 1.00 0.00 H new ATOM 102 N SER A 7 -5.626 4.927 -4.741 1.00 0.00 N ATOM 103 CA SER A 7 -6.852 4.733 -5.490 1.00 0.00 C ATOM 104 C SER A 7 -8.085 4.591 -4.619 1.00 0.00 C ATOM 105 O SER A 7 -9.158 5.076 -4.956 1.00 0.00 O ATOM 106 CB SER A 7 -6.808 3.449 -6.359 1.00 0.00 C ATOM 107 OG SER A 7 -5.605 3.390 -7.125 1.00 0.00 O ATOM 0 H SER A 7 -4.973 4.150 -4.843 1.00 0.00 H new ATOM 0 HA SER A 7 -6.922 5.635 -6.098 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.879 2.570 -5.719 1.00 0.00 H new ATOM 0 HB3 SER A 7 -7.670 3.428 -7.026 1.00 0.00 H new ATOM 0 HG SER A 7 -5.600 2.571 -7.663 1.00 0.00 H new ATOM 113 N LEU A 8 -7.979 3.897 -3.472 1.00 0.00 N ATOM 114 CA LEU A 8 -9.028 3.768 -2.483 1.00 0.00 C ATOM 115 C LEU A 8 -9.411 5.066 -1.826 1.00 0.00 C ATOM 116 O LEU A 8 -10.597 5.313 -1.612 1.00 0.00 O ATOM 117 CB LEU A 8 -8.694 2.752 -1.359 1.00 0.00 C ATOM 118 CG LEU A 8 -8.736 1.266 -1.773 1.00 0.00 C ATOM 119 CD1 LEU A 8 -8.291 0.399 -0.588 1.00 0.00 C ATOM 120 CD2 LEU A 8 -10.131 0.812 -2.231 1.00 0.00 C ATOM 0 H LEU A 8 -7.127 3.400 -3.213 1.00 0.00 H new ATOM 0 HA LEU A 8 -9.870 3.403 -3.070 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -7.699 2.976 -0.975 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -9.394 2.902 -0.537 1.00 0.00 H new ATOM 0 HG LEU A 8 -8.062 1.149 -2.621 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -8.319 -0.652 -0.875 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -7.275 0.670 -0.300 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -8.962 0.563 0.255 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -10.098 -0.241 -2.509 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -10.844 0.950 -1.418 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -10.442 1.405 -3.091 1.00 0.00 H new ATOM 132 N ALA A 9 -8.432 5.943 -1.532 1.00 0.00 N ATOM 133 CA ALA A 9 -8.692 7.275 -1.029 1.00 0.00 C ATOM 134 C ALA A 9 -9.571 8.062 -1.985 1.00 0.00 C ATOM 135 O ALA A 9 -10.608 8.594 -1.604 1.00 0.00 O ATOM 136 CB ALA A 9 -7.353 8.003 -0.804 1.00 0.00 C ATOM 0 H ALA A 9 -7.440 5.732 -1.643 1.00 0.00 H new ATOM 0 HA ALA A 9 -9.227 7.195 -0.083 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -7.544 9.007 -0.425 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -6.755 7.449 -0.080 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -6.811 8.068 -1.748 1.00 0.00 H new ATOM 142 N ALA A 10 -9.232 8.029 -3.282 1.00 0.00 N ATOM 143 CA ALA A 10 -10.070 8.539 -4.339 1.00 0.00 C ATOM 144 C ALA A 10 -11.424 7.830 -4.501 1.00 0.00 C ATOM 145 O ALA A 10 -12.478 8.440 -4.635 1.00 0.00 O ATOM 146 CB ALA A 10 -9.265 8.385 -5.644 1.00 0.00 C ATOM 0 H ALA A 10 -8.351 7.638 -3.615 1.00 0.00 H new ATOM 0 HA ALA A 10 -10.321 9.571 -4.092 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -9.855 8.757 -6.481 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -8.339 8.956 -5.570 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -9.031 7.333 -5.805 1.00 0.00 H new ATOM 152 N LYS A 11 -11.466 6.492 -4.504 1.00 0.00 N ATOM 153 CA LYS A 11 -12.703 5.774 -4.723 1.00 0.00 C ATOM 154 C LYS A 11 -13.710 5.821 -3.579 1.00 0.00 C ATOM 155 O LYS A 11 -14.925 5.847 -3.793 1.00 0.00 O ATOM 156 CB LYS A 11 -12.424 4.291 -5.089 1.00 0.00 C ATOM 157 CG LYS A 11 -13.671 3.479 -5.504 1.00 0.00 C ATOM 158 CD LYS A 11 -14.084 2.395 -4.485 1.00 0.00 C ATOM 159 CE LYS A 11 -15.590 2.312 -4.191 1.00 0.00 C ATOM 160 NZ LYS A 11 -15.990 3.359 -3.226 1.00 0.00 N ATOM 0 H LYS A 11 -10.652 5.895 -4.356 1.00 0.00 H new ATOM 0 HA LYS A 11 -13.169 6.307 -5.552 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -11.702 4.263 -5.905 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -11.958 3.802 -4.234 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -14.506 4.164 -5.648 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -13.479 3.004 -6.466 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -13.748 1.426 -4.854 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -13.557 2.580 -3.549 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -16.154 2.428 -5.117 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -15.834 1.328 -3.791 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -17.023 3.342 -3.104 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -15.530 3.181 -2.310 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -15.699 4.291 -3.584 1.00 0.00 H new ATOM 174 N PHE A 12 -13.258 5.761 -2.316 1.00 0.00 N ATOM 175 CA PHE A 12 -14.157 5.811 -1.175 1.00 0.00 C ATOM 176 C PHE A 12 -14.361 7.203 -0.665 1.00 0.00 C ATOM 177 O PHE A 12 -15.404 7.510 -0.095 1.00 0.00 O ATOM 178 CB PHE A 12 -13.672 4.904 -0.015 1.00 0.00 C ATOM 179 CG PHE A 12 -14.204 3.521 -0.234 1.00 0.00 C ATOM 180 CD1 PHE A 12 -15.528 3.224 0.131 1.00 0.00 C ATOM 181 CD2 PHE A 12 -13.412 2.519 -0.811 1.00 0.00 C ATOM 182 CE1 PHE A 12 -16.054 1.943 -0.077 1.00 0.00 C ATOM 183 CE2 PHE A 12 -13.933 1.234 -1.019 1.00 0.00 C ATOM 184 CZ PHE A 12 -15.255 0.947 -0.654 1.00 0.00 C ATOM 0 H PHE A 12 -12.272 5.678 -2.070 1.00 0.00 H new ATOM 0 HA PHE A 12 -15.113 5.437 -1.541 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -12.583 4.889 0.023 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -14.019 5.295 0.941 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -16.145 3.990 0.576 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -12.394 2.738 -1.097 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -17.073 1.723 0.207 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -13.316 0.466 -1.460 1.00 0.00 H new ATOM 0 HZ PHE A 12 -15.658 -0.042 -0.817 1.00 0.00 H new ATOM 194 N GLY A 13 -13.425 8.109 -0.954 1.00 0.00 N ATOM 195 CA GLY A 13 -13.690 9.519 -0.876 1.00 0.00 C ATOM 196 C GLY A 13 -13.952 10.051 -2.245 1.00 0.00 C ATOM 197 O GLY A 13 -12.992 10.510 -2.844 1.00 0.00 O ATOM 0 H GLY A 13 -12.476 7.874 -1.244 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -14.550 9.703 -0.232 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -12.840 10.036 -0.430 1.00 0.00 H new ATOM 201 N PRO A 14 -15.144 10.125 -2.834 1.00 0.00 N ATOM 202 CA PRO A 14 -15.352 10.850 -4.091 1.00 0.00 C ATOM 203 C PRO A 14 -15.069 12.326 -3.888 1.00 0.00 C ATOM 204 O PRO A 14 -14.625 13.010 -4.806 1.00 0.00 O ATOM 205 CB PRO A 14 -16.816 10.549 -4.457 1.00 0.00 C ATOM 206 CG PRO A 14 -17.487 10.193 -3.128 1.00 0.00 C ATOM 207 CD PRO A 14 -16.371 9.489 -2.354 1.00 0.00 C ATOM 0 HA PRO A 14 -14.685 10.547 -4.898 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -17.293 11.412 -4.922 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -16.885 9.725 -5.168 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -17.842 11.081 -2.605 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -18.349 9.542 -3.273 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -16.491 9.617 -1.278 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -16.366 8.417 -2.549 1.00 0.00 H new ATOM 215 N LYS A 15 -15.268 12.792 -2.642 1.00 0.00 N ATOM 216 CA LYS A 15 -14.781 14.047 -2.118 1.00 0.00 C ATOM 217 C LYS A 15 -13.254 14.148 -2.167 1.00 0.00 C ATOM 218 O LYS A 15 -12.702 15.149 -2.606 1.00 0.00 O ATOM 219 CB LYS A 15 -15.227 14.186 -0.637 1.00 0.00 C ATOM 220 CG LYS A 15 -16.749 14.323 -0.441 1.00 0.00 C ATOM 221 CD LYS A 15 -17.158 14.118 1.033 1.00 0.00 C ATOM 222 CE LYS A 15 -18.638 14.437 1.319 1.00 0.00 C ATOM 223 NZ LYS A 15 -18.985 14.108 2.724 1.00 0.00 N ATOM 0 H LYS A 15 -15.802 12.264 -1.951 1.00 0.00 H new ATOM 0 HA LYS A 15 -15.196 14.840 -2.740 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -14.878 13.315 -0.082 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -14.737 15.058 -0.203 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -17.071 15.310 -0.774 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -17.263 13.593 -1.066 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -16.958 13.084 1.315 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -16.532 14.748 1.665 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -18.830 15.493 1.130 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -19.275 13.870 0.640 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -19.986 14.330 2.895 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -18.821 13.095 2.894 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -18.391 14.668 3.368 1.00 0.00 H new ATOM 237 N LEU A 16 -12.531 13.084 -1.758 1.00 0.00 N ATOM 238 CA LEU A 16 -11.093 12.969 -1.899 1.00 0.00 C ATOM 239 C LEU A 16 -10.624 12.842 -3.341 1.00 0.00 C ATOM 240 O LEU A 16 -9.604 13.411 -3.694 1.00 0.00 O ATOM 241 CB LEU A 16 -10.474 11.833 -1.058 1.00 0.00 C ATOM 242 CG LEU A 16 -10.604 12.001 0.469 1.00 0.00 C ATOM 243 CD1 LEU A 16 -10.109 10.730 1.174 1.00 0.00 C ATOM 244 CD2 LEU A 16 -9.820 13.217 0.988 1.00 0.00 C ATOM 0 H LEU A 16 -12.956 12.271 -1.312 1.00 0.00 H new ATOM 0 HA LEU A 16 -10.730 13.919 -1.507 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -10.944 10.892 -1.345 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -9.417 11.751 -1.310 1.00 0.00 H new ATOM 0 HG LEU A 16 -11.658 12.168 0.692 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -10.202 10.853 2.253 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -10.709 9.878 0.852 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -9.064 10.555 0.918 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -9.942 13.294 2.068 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -8.763 13.097 0.750 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -10.198 14.123 0.515 1.00 0.00 H new ATOM 256 N PHE A 17 -11.329 12.135 -4.247 1.00 0.00 N ATOM 257 CA PHE A 17 -10.957 12.092 -5.658 1.00 0.00 C ATOM 258 C PHE A 17 -11.000 13.474 -6.287 1.00 0.00 C ATOM 259 O PHE A 17 -10.067 13.913 -6.959 1.00 0.00 O ATOM 260 CB PHE A 17 -11.910 11.172 -6.480 1.00 0.00 C ATOM 261 CG PHE A 17 -11.347 10.533 -7.741 1.00 0.00 C ATOM 262 CD1 PHE A 17 -9.987 10.573 -8.112 1.00 0.00 C ATOM 263 CD2 PHE A 17 -12.218 9.757 -8.527 1.00 0.00 C ATOM 264 CE1 PHE A 17 -9.510 9.838 -9.207 1.00 0.00 C ATOM 265 CE2 PHE A 17 -11.750 9.023 -9.627 1.00 0.00 C ATOM 266 CZ PHE A 17 -10.391 9.057 -9.962 1.00 0.00 C ATOM 0 H PHE A 17 -12.159 11.588 -4.017 1.00 0.00 H new ATOM 0 HA PHE A 17 -9.942 11.696 -5.687 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -12.257 10.374 -5.824 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -12.785 11.758 -6.761 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -9.300 11.181 -7.542 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -13.269 9.726 -8.279 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -8.462 9.875 -9.467 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -12.437 8.432 -10.215 1.00 0.00 H new ATOM 0 HZ PHE A 17 -10.025 8.483 -10.800 1.00 0.00 H new HETATM 276 N ABA A 18 -12.088 14.213 -6.000 1.00 0.00 N HETATM 277 CA ABA A 18 -12.261 15.600 -6.367 1.00 0.00 C HETATM 278 C ABA A 18 -11.242 16.531 -5.739 1.00 0.00 C HETATM 279 O ABA A 18 -10.757 17.425 -6.421 1.00 0.00 O HETATM 280 CB ABA A 18 -13.689 16.094 -6.015 1.00 0.00 C HETATM 281 CG ABA A 18 -14.660 15.584 -7.052 1.00 0.00 C HETATM 0 HG3 ABA A 18 -14.642 14.494 -7.062 1.00 0.00 H new HETATM 0 HB3 ABA A 18 -13.712 17.183 -5.982 1.00 0.00 H new HETATM 0 HB2 ABA A 18 -13.976 15.739 -5.025 1.00 0.00 H new HETATM 0 HA ABA A 18 -12.106 15.633 -7.445 1.00 0.00 H new ATOM 287 N LEU A 19 -10.885 16.357 -4.450 1.00 0.00 N ATOM 288 CA LEU A 19 -9.908 17.217 -3.803 1.00 0.00 C ATOM 289 C LEU A 19 -8.464 16.839 -4.115 1.00 0.00 C ATOM 290 O LEU A 19 -7.708 17.633 -4.670 1.00 0.00 O ATOM 291 CB LEU A 19 -10.152 17.234 -2.269 1.00 0.00 C ATOM 292 CG LEU A 19 -9.403 18.307 -1.432 1.00 0.00 C ATOM 293 CD1 LEU A 19 -7.930 17.972 -1.140 1.00 0.00 C ATOM 294 CD2 LEU A 19 -9.525 19.720 -2.024 1.00 0.00 C ATOM 0 H LEU A 19 -11.265 15.626 -3.849 1.00 0.00 H new ATOM 0 HA LEU A 19 -10.050 18.218 -4.211 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -11.221 17.363 -2.101 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -9.883 16.254 -1.876 1.00 0.00 H new ATOM 0 HG LEU A 19 -9.920 18.293 -0.473 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -7.484 18.774 -0.551 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -7.873 17.037 -0.582 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -7.388 17.867 -2.080 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -8.982 20.426 -1.396 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -9.104 19.731 -3.030 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -10.576 20.007 -2.067 1.00 0.00 H new ATOM 306 N VAL A 20 -8.049 15.591 -3.811 1.00 0.00 N ATOM 307 CA VAL A 20 -6.677 15.106 -3.892 1.00 0.00 C ATOM 308 C VAL A 20 -6.172 15.075 -5.323 1.00 0.00 C ATOM 309 O VAL A 20 -5.048 15.477 -5.612 1.00 0.00 O ATOM 310 CB VAL A 20 -6.485 13.741 -3.228 1.00 0.00 C ATOM 311 CG1 VAL A 20 -5.015 13.276 -3.324 1.00 0.00 C ATOM 312 CG2 VAL A 20 -6.892 13.851 -1.746 1.00 0.00 C ATOM 0 H VAL A 20 -8.698 14.872 -3.490 1.00 0.00 H new ATOM 0 HA VAL A 20 -6.079 15.824 -3.331 1.00 0.00 H new ATOM 0 HB VAL A 20 -7.106 13.008 -3.743 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -4.909 12.303 -2.844 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -4.726 13.197 -4.372 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -4.371 14.000 -2.824 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -6.760 12.884 -1.260 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -6.267 14.594 -1.251 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -7.937 14.152 -1.677 1.00 0.00 H new ATOM 322 N THR A 21 -7.014 14.633 -6.280 1.00 0.00 N ATOM 323 CA THR A 21 -6.614 14.619 -7.686 1.00 0.00 C ATOM 324 C THR A 21 -7.182 15.796 -8.457 1.00 0.00 C ATOM 325 O THR A 21 -7.075 15.857 -9.681 1.00 0.00 O ATOM 326 CB THR A 21 -6.871 13.320 -8.453 1.00 0.00 C ATOM 327 OG1 THR A 21 -8.238 13.070 -8.752 1.00 0.00 O ATOM 328 CG2 THR A 21 -6.327 12.124 -7.659 1.00 0.00 C ATOM 0 H THR A 21 -7.957 14.288 -6.101 1.00 0.00 H new ATOM 0 HA THR A 21 -5.529 14.704 -7.623 1.00 0.00 H new ATOM 0 HB THR A 21 -6.354 13.445 -9.404 1.00 0.00 H new ATOM 0 HG1 THR A 21 -8.784 13.242 -7.956 1.00 0.00 H new ATOM 0 HG21 THR A 21 -6.515 11.204 -8.213 1.00 0.00 H new ATOM 0 HG22 THR A 21 -5.254 12.245 -7.509 1.00 0.00 H new ATOM 0 HG23 THR A 21 -6.826 12.073 -6.691 1.00 0.00 H new ATOM 336 N LYS A 22 -7.793 16.771 -7.745 1.00 0.00 N ATOM 337 CA LYS A 22 -8.338 18.024 -8.247 1.00 0.00 C ATOM 338 C LYS A 22 -9.232 17.942 -9.494 1.00 0.00 C ATOM 339 O LYS A 22 -9.105 18.743 -10.425 1.00 0.00 O ATOM 340 CB LYS A 22 -7.254 19.138 -8.421 1.00 0.00 C ATOM 341 CG LYS A 22 -6.177 18.875 -9.498 1.00 0.00 C ATOM 342 CD LYS A 22 -5.599 20.138 -10.173 1.00 0.00 C ATOM 343 CE LYS A 22 -6.592 20.981 -10.996 1.00 0.00 C ATOM 344 NZ LYS A 22 -7.352 20.133 -11.942 1.00 0.00 N ATOM 0 H LYS A 22 -7.920 16.683 -6.737 1.00 0.00 H new ATOM 0 HA LYS A 22 -9.015 18.306 -7.441 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -7.759 20.074 -8.662 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -6.754 19.283 -7.463 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -5.358 18.319 -9.041 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -6.606 18.235 -10.269 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -5.168 20.774 -9.400 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -4.782 19.834 -10.828 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -7.282 21.493 -10.326 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -6.052 21.751 -11.546 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -7.860 20.737 -12.619 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -6.695 19.513 -12.457 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -8.036 19.553 -11.416 1.00 0.00 H new ATOM 358 N LYS A 23 -10.161 16.969 -9.566 1.00 0.00 N ATOM 359 CA LYS A 23 -10.871 16.681 -10.808 1.00 0.00 C ATOM 360 C LYS A 23 -12.375 16.868 -10.747 1.00 0.00 C ATOM 361 O LYS A 23 -13.095 16.441 -11.646 1.00 0.00 O ATOM 362 CB LYS A 23 -10.524 15.267 -11.331 1.00 0.00 C ATOM 363 CG LYS A 23 -11.093 14.100 -10.509 1.00 0.00 C ATOM 364 CD LYS A 23 -10.622 12.734 -11.035 1.00 0.00 C ATOM 365 CE LYS A 23 -11.136 12.377 -12.432 1.00 0.00 C ATOM 366 NZ LYS A 23 -10.567 11.076 -12.847 1.00 0.00 N ATOM 0 H LYS A 23 -10.430 16.378 -8.779 1.00 0.00 H new ATOM 0 HA LYS A 23 -10.515 17.434 -11.510 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -10.887 15.178 -12.355 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -9.439 15.168 -11.367 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -10.791 14.210 -9.468 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -12.182 14.140 -10.531 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -9.532 12.721 -11.049 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -10.941 11.961 -10.336 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -12.225 12.326 -12.429 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -10.855 13.153 -13.144 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -11.185 10.638 -13.560 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -9.621 11.224 -13.253 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -10.494 10.449 -12.020 1.00 0.00 H new HETATM 380 N ABA A 24 -12.899 17.546 -9.709 1.00 0.00 N HETATM 381 CA ABA A 24 -14.280 18.001 -9.701 1.00 0.00 C HETATM 382 C ABA A 24 -14.297 19.485 -10.025 1.00 0.00 C HETATM 383 O ABA A 24 -13.320 20.195 -9.775 1.00 0.00 O HETATM 384 CB ABA A 24 -14.989 17.778 -8.335 1.00 0.00 C HETATM 385 CG ABA A 24 -15.196 16.306 -8.055 1.00 0.00 C HETATM 0 HG2 ABA A 24 -15.813 15.870 -8.840 1.00 0.00 H new HETATM 0 HB3 ABA A 24 -15.952 18.289 -8.335 1.00 0.00 H new HETATM 0 HB2 ABA A 24 -14.393 18.221 -7.537 1.00 0.00 H new HETATM 0 HA ABA A 24 -14.823 17.415 -10.443 1.00 0.00 H new TER 391 ABA A 24