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+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -151:sc= 0.823 (180deg=0.432) USER MOD Single : A 15 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.056) USER MOD Single : A 21 THR OG1 : rot 151:sc= 1.2 USER MOD Single : A 22 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00327) USER MOD Single : A 23 LYS NZ :NH3+ 173:sc=-0.00382 (180deg=-0.0688) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 5.084 2.630 -6.143 1.00 0.00 N ATOM 2 CA PHE A 1 4.545 3.882 -5.679 1.00 0.00 C ATOM 3 C PHE A 1 3.657 3.633 -4.479 1.00 0.00 C ATOM 4 O PHE A 1 4.086 3.681 -3.329 1.00 0.00 O ATOM 5 CB PHE A 1 3.817 4.593 -6.862 1.00 0.00 C ATOM 6 CG PHE A 1 3.378 5.992 -6.524 1.00 0.00 C ATOM 7 CD1 PHE A 1 2.021 6.353 -6.575 1.00 0.00 C ATOM 8 CD2 PHE A 1 4.329 6.964 -6.171 1.00 0.00 C ATOM 9 CE1 PHE A 1 1.620 7.659 -6.268 1.00 0.00 C ATOM 10 CE2 PHE A 1 3.930 8.271 -5.861 1.00 0.00 C ATOM 11 CZ PHE A 1 2.575 8.616 -5.908 1.00 0.00 C ATOM 0 H1 PHE A 1 5.695 2.799 -6.968 1.00 0.00 H new ATOM 0 H2 PHE A 1 5.642 2.190 -5.384 1.00 0.00 H new ATOM 0 H3 PHE A 1 4.305 1.996 -6.413 1.00 0.00 H new ATOM 0 HA PHE A 1 5.335 4.555 -5.345 1.00 0.00 H new ATOM 0 HB2 PHE A 1 4.482 4.625 -7.725 1.00 0.00 H new ATOM 0 HB3 PHE A 1 2.947 4.005 -7.152 1.00 0.00 H new ATOM 0 HD1 PHE A 1 1.281 5.617 -6.853 1.00 0.00 H new ATOM 0 HD2 PHE A 1 5.376 6.702 -6.138 1.00 0.00 H new ATOM 0 HE1 PHE A 1 0.575 7.927 -6.309 1.00 0.00 H new ATOM 0 HE2 PHE A 1 4.667 9.011 -5.586 1.00 0.00 H new ATOM 0 HZ PHE A 1 2.266 9.622 -5.666 1.00 0.00 H new ATOM 21 N LEU A 2 2.390 3.300 -4.744 1.00 0.00 N ATOM 22 CA LEU A 2 1.458 2.795 -3.777 1.00 0.00 C ATOM 23 C LEU A 2 0.730 1.752 -4.585 1.00 0.00 C ATOM 24 O LEU A 2 0.749 1.834 -5.817 1.00 0.00 O ATOM 25 CB LEU A 2 0.386 3.818 -3.296 1.00 0.00 C ATOM 26 CG LEU A 2 0.884 4.886 -2.302 1.00 0.00 C ATOM 27 CD1 LEU A 2 1.404 6.143 -3.013 1.00 0.00 C ATOM 28 CD2 LEU A 2 -0.239 5.275 -1.327 1.00 0.00 C ATOM 0 H LEU A 2 1.988 3.384 -5.677 1.00 0.00 H new ATOM 0 HA LEU A 2 1.980 2.478 -2.874 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -0.025 4.324 -4.169 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -0.432 3.268 -2.831 1.00 0.00 H new ATOM 0 HG LEU A 2 1.715 4.445 -1.751 1.00 0.00 H new ATOM 0 HD11 LEU A 2 1.744 6.866 -2.272 1.00 0.00 H new ATOM 0 HD12 LEU A 2 2.235 5.875 -3.665 1.00 0.00 H new ATOM 0 HD13 LEU A 2 0.603 6.582 -3.608 1.00 0.00 H new ATOM 0 HD21 LEU A 2 0.128 6.030 -0.632 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -1.084 5.677 -1.887 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -0.559 4.394 -0.771 1.00 0.00 H new ATOM 40 N PRO A 3 0.051 0.796 -3.986 1.00 0.00 N ATOM 41 CA PRO A 3 -0.854 -0.046 -4.730 1.00 0.00 C ATOM 42 C PRO A 3 -2.236 0.576 -4.630 1.00 0.00 C ATOM 43 O PRO A 3 -2.382 1.791 -4.752 1.00 0.00 O ATOM 44 CB PRO A 3 -0.722 -1.377 -3.960 1.00 0.00 C ATOM 45 CG PRO A 3 -0.541 -0.958 -2.495 1.00 0.00 C ATOM 46 CD PRO A 3 0.298 0.315 -2.620 1.00 0.00 C ATOM 0 HA PRO A 3 -0.660 -0.175 -5.795 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -1.608 -1.999 -4.088 1.00 0.00 H new ATOM 0 HB3 PRO A 3 0.129 -1.958 -4.315 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -1.496 -0.769 -2.005 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -0.031 -1.725 -1.913 1.00 0.00 H new ATOM 0 HD2 PRO A 3 0.002 1.058 -1.880 1.00 0.00 H new ATOM 0 HD3 PRO A 3 1.356 0.109 -2.459 1.00 0.00 H new ATOM 54 N ILE A 4 -3.267 -0.230 -4.338 1.00 0.00 N ATOM 55 CA ILE A 4 -4.657 0.152 -4.212 1.00 0.00 C ATOM 56 C ILE A 4 -4.976 1.341 -3.332 1.00 0.00 C ATOM 57 O ILE A 4 -5.990 1.986 -3.536 1.00 0.00 O ATOM 58 CB ILE A 4 -5.557 -1.031 -3.840 1.00 0.00 C ATOM 59 CG1 ILE A 4 -5.203 -1.656 -2.466 1.00 0.00 C ATOM 60 CG2 ILE A 4 -5.493 -2.066 -4.986 1.00 0.00 C ATOM 61 CD1 ILE A 4 -6.191 -2.744 -2.028 1.00 0.00 C ATOM 0 H ILE A 4 -3.130 -1.228 -4.176 1.00 0.00 H new ATOM 0 HA ILE A 4 -4.880 0.495 -5.222 1.00 0.00 H new ATOM 0 HB ILE A 4 -6.580 -0.672 -3.723 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -4.201 -2.082 -2.515 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -5.179 -0.870 -1.711 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -6.127 -2.918 -4.742 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -5.842 -1.607 -5.911 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -4.465 -2.404 -5.114 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -5.888 -3.142 -1.059 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -7.191 -2.317 -1.949 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -6.197 -3.548 -2.764 1.00 0.00 H new ATOM 73 N LEU A 5 -4.170 1.651 -2.303 1.00 0.00 N ATOM 74 CA LEU A 5 -4.439 2.685 -1.317 1.00 0.00 C ATOM 75 C LEU A 5 -4.724 4.075 -1.880 1.00 0.00 C ATOM 76 O LEU A 5 -5.646 4.757 -1.435 1.00 0.00 O ATOM 77 CB LEU A 5 -3.274 2.741 -0.301 1.00 0.00 C ATOM 78 CG LEU A 5 -2.911 1.381 0.342 1.00 0.00 C ATOM 79 CD1 LEU A 5 -1.721 1.547 1.298 1.00 0.00 C ATOM 80 CD2 LEU A 5 -4.091 0.739 1.089 1.00 0.00 C ATOM 0 H LEU A 5 -3.287 1.167 -2.138 1.00 0.00 H new ATOM 0 HA LEU A 5 -5.371 2.393 -0.833 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -2.391 3.138 -0.803 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -3.534 3.444 0.491 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.643 0.710 -0.475 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -1.475 0.583 1.744 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -0.859 1.921 0.745 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -1.982 2.255 2.085 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -3.776 -0.212 1.518 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -4.423 1.405 1.886 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -4.913 0.568 0.393 1.00 0.00 H new ATOM 92 N ALA A 6 -3.992 4.503 -2.928 1.00 0.00 N ATOM 93 CA ALA A 6 -4.289 5.722 -3.661 1.00 0.00 C ATOM 94 C ALA A 6 -5.663 5.684 -4.348 1.00 0.00 C ATOM 95 O ALA A 6 -6.450 6.629 -4.314 1.00 0.00 O ATOM 96 CB ALA A 6 -3.189 5.931 -4.719 1.00 0.00 C ATOM 0 H ALA A 6 -3.177 4.001 -3.281 1.00 0.00 H new ATOM 0 HA ALA A 6 -4.317 6.546 -2.948 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -3.393 6.842 -5.281 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -2.221 6.019 -4.225 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -3.173 5.080 -5.400 1.00 0.00 H new ATOM 102 N SER A 7 -6.006 4.541 -4.965 1.00 0.00 N ATOM 103 CA SER A 7 -7.311 4.270 -5.546 1.00 0.00 C ATOM 104 C SER A 7 -8.433 4.122 -4.529 1.00 0.00 C ATOM 105 O SER A 7 -9.585 4.452 -4.787 1.00 0.00 O ATOM 106 CB SER A 7 -7.323 2.959 -6.378 1.00 0.00 C ATOM 107 OG SER A 7 -6.221 2.914 -7.282 1.00 0.00 O ATOM 0 H SER A 7 -5.355 3.763 -5.071 1.00 0.00 H new ATOM 0 HA SER A 7 -7.488 5.149 -6.166 1.00 0.00 H new ATOM 0 HB2 SER A 7 -7.283 2.100 -5.709 1.00 0.00 H new ATOM 0 HB3 SER A 7 -8.257 2.887 -6.935 1.00 0.00 H new ATOM 0 HG SER A 7 -6.251 2.078 -7.793 1.00 0.00 H new ATOM 113 N LEU A 8 -8.152 3.594 -3.329 1.00 0.00 N ATOM 114 CA LEU A 8 -9.092 3.566 -2.228 1.00 0.00 C ATOM 115 C LEU A 8 -9.427 4.938 -1.706 1.00 0.00 C ATOM 116 O LEU A 8 -10.595 5.237 -1.456 1.00 0.00 O ATOM 117 CB LEU A 8 -8.628 2.660 -1.062 1.00 0.00 C ATOM 118 CG LEU A 8 -8.623 1.150 -1.387 1.00 0.00 C ATOM 119 CD1 LEU A 8 -8.043 0.363 -0.205 1.00 0.00 C ATOM 120 CD2 LEU A 8 -10.024 0.610 -1.718 1.00 0.00 C ATOM 0 H LEU A 8 -7.251 3.172 -3.105 1.00 0.00 H new ATOM 0 HA LEU A 8 -9.999 3.135 -2.652 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -7.623 2.958 -0.765 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -9.278 2.832 -0.204 1.00 0.00 H new ATOM 0 HG LEU A 8 -8.002 1.019 -2.273 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -8.043 -0.701 -0.441 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -7.022 0.693 -0.014 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -8.652 0.537 0.682 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -9.961 -0.456 -1.938 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -10.685 0.766 -0.865 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -10.421 1.137 -2.586 1.00 0.00 H new ATOM 132 N ALA A 9 -8.420 5.831 -1.613 1.00 0.00 N ATOM 133 CA ALA A 9 -8.635 7.240 -1.365 1.00 0.00 C ATOM 134 C ALA A 9 -9.516 7.862 -2.437 1.00 0.00 C ATOM 135 O ALA A 9 -10.469 8.569 -2.135 1.00 0.00 O ATOM 136 CB ALA A 9 -7.284 7.975 -1.269 1.00 0.00 C ATOM 0 H ALA A 9 -7.437 5.577 -1.711 1.00 0.00 H new ATOM 0 HA ALA A 9 -9.156 7.343 -0.413 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -7.459 9.035 -1.082 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -6.698 7.554 -0.452 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -6.738 7.857 -2.205 1.00 0.00 H new ATOM 142 N ALA A 10 -9.277 7.525 -3.716 1.00 0.00 N ATOM 143 CA ALA A 10 -10.122 7.933 -4.814 1.00 0.00 C ATOM 144 C ALA A 10 -11.577 7.476 -4.764 1.00 0.00 C ATOM 145 O ALA A 10 -12.508 8.233 -5.020 1.00 0.00 O ATOM 146 CB ALA A 10 -9.540 7.340 -6.113 1.00 0.00 C ATOM 0 H ALA A 10 -8.480 6.956 -4.003 1.00 0.00 H new ATOM 0 HA ALA A 10 -10.132 9.022 -4.758 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -10.162 7.635 -6.958 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -8.526 7.713 -6.261 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -9.520 6.253 -6.039 1.00 0.00 H new ATOM 152 N LYS A 11 -11.802 6.189 -4.459 1.00 0.00 N ATOM 153 CA LYS A 11 -13.118 5.598 -4.483 1.00 0.00 C ATOM 154 C LYS A 11 -13.943 5.874 -3.244 1.00 0.00 C ATOM 155 O LYS A 11 -15.142 6.144 -3.319 1.00 0.00 O ATOM 156 CB LYS A 11 -12.989 4.058 -4.697 1.00 0.00 C ATOM 157 CG LYS A 11 -14.316 3.272 -4.817 1.00 0.00 C ATOM 158 CD LYS A 11 -14.844 2.727 -3.473 1.00 0.00 C ATOM 159 CE LYS A 11 -16.307 2.277 -3.501 1.00 0.00 C ATOM 160 NZ LYS A 11 -16.805 2.142 -2.112 1.00 0.00 N ATOM 0 H LYS A 11 -11.063 5.539 -4.190 1.00 0.00 H new ATOM 0 HA LYS A 11 -13.651 6.066 -5.310 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -12.406 3.885 -5.601 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -12.419 3.643 -3.866 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -15.073 3.921 -5.257 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -14.172 2.438 -5.505 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -14.224 1.884 -3.168 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -14.729 3.499 -2.712 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -16.912 3.001 -4.047 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -16.397 1.326 -4.026 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -17.549 1.416 -2.079 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -16.021 1.863 -1.488 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -17.194 3.052 -1.793 1.00 0.00 H new ATOM 174 N PHE A 12 -13.345 5.760 -2.042 1.00 0.00 N ATOM 175 CA PHE A 12 -14.082 5.977 -0.810 1.00 0.00 C ATOM 176 C PHE A 12 -14.105 7.432 -0.443 1.00 0.00 C ATOM 177 O PHE A 12 -14.977 7.901 0.286 1.00 0.00 O ATOM 178 CB PHE A 12 -13.499 5.155 0.367 1.00 0.00 C ATOM 179 CG PHE A 12 -14.009 3.738 0.319 1.00 0.00 C ATOM 180 CD1 PHE A 12 -15.230 3.417 0.939 1.00 0.00 C ATOM 181 CD2 PHE A 12 -13.264 2.713 -0.287 1.00 0.00 C ATOM 182 CE1 PHE A 12 -15.684 2.093 0.981 1.00 0.00 C ATOM 183 CE2 PHE A 12 -13.721 1.389 -0.257 1.00 0.00 C ATOM 184 CZ PHE A 12 -14.928 1.077 0.383 1.00 0.00 C ATOM 0 H PHE A 12 -12.362 5.521 -1.912 1.00 0.00 H new ATOM 0 HA PHE A 12 -15.101 5.637 -0.993 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -12.410 5.159 0.318 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -13.777 5.617 1.315 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -15.824 4.200 1.387 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -12.332 2.947 -0.780 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -16.615 1.856 1.474 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -13.142 0.608 -0.728 1.00 0.00 H new ATOM 0 HZ PHE A 12 -15.275 0.055 0.415 1.00 0.00 H new ATOM 194 N GLY A 13 -13.192 8.203 -1.037 1.00 0.00 N ATOM 195 CA GLY A 13 -13.287 9.634 -1.081 1.00 0.00 C ATOM 196 C GLY A 13 -13.616 10.098 -2.464 1.00 0.00 C ATOM 197 O GLY A 13 -12.699 10.518 -3.159 1.00 0.00 O ATOM 0 H GLY A 13 -12.363 7.832 -1.501 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -14.054 9.974 -0.385 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -12.345 10.076 -0.758 1.00 0.00 H new ATOM 201 N PRO A 14 -14.864 10.173 -2.929 1.00 0.00 N ATOM 202 CA PRO A 14 -15.204 11.002 -4.081 1.00 0.00 C ATOM 203 C PRO A 14 -14.918 12.455 -3.757 1.00 0.00 C ATOM 204 O PRO A 14 -14.574 13.227 -4.644 1.00 0.00 O ATOM 205 CB PRO A 14 -16.689 10.704 -4.339 1.00 0.00 C ATOM 206 CG PRO A 14 -17.234 10.249 -2.981 1.00 0.00 C ATOM 207 CD PRO A 14 -16.043 9.524 -2.351 1.00 0.00 C ATOM 0 HA PRO A 14 -14.620 10.791 -4.977 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -17.214 11.588 -4.701 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -16.812 9.929 -5.095 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -17.558 11.094 -2.374 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -18.094 9.589 -3.093 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -16.053 9.616 -1.265 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -16.061 8.459 -2.581 1.00 0.00 H new ATOM 215 N LYS A 15 -14.998 12.826 -2.459 1.00 0.00 N ATOM 216 CA LYS A 15 -14.424 14.052 -1.950 1.00 0.00 C ATOM 217 C LYS A 15 -12.905 14.107 -2.130 1.00 0.00 C ATOM 218 O LYS A 15 -12.363 15.102 -2.595 1.00 0.00 O ATOM 219 CB LYS A 15 -14.684 14.267 -0.429 1.00 0.00 C ATOM 220 CG LYS A 15 -16.148 14.489 0.006 1.00 0.00 C ATOM 221 CD LYS A 15 -16.914 13.192 0.327 1.00 0.00 C ATOM 222 CE LYS A 15 -18.262 13.402 1.042 1.00 0.00 C ATOM 223 NZ LYS A 15 -18.067 13.912 2.422 1.00 0.00 N ATOM 0 H LYS A 15 -15.469 12.268 -1.747 1.00 0.00 H new ATOM 0 HA LYS A 15 -14.918 14.829 -2.534 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -14.299 13.399 0.107 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -14.099 15.128 -0.104 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -16.160 15.132 0.886 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -16.674 15.022 -0.786 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -17.091 12.651 -0.603 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -16.283 12.558 0.949 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -18.871 14.106 0.475 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -18.810 12.460 1.074 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -18.975 13.899 2.928 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -17.383 13.308 2.922 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -17.706 14.886 2.384 1.00 0.00 H new ATOM 237 N LEU A 16 -12.176 13.025 -1.786 1.00 0.00 N ATOM 238 CA LEU A 16 -10.734 12.956 -1.927 1.00 0.00 C ATOM 239 C LEU A 16 -10.243 12.962 -3.365 1.00 0.00 C ATOM 240 O LEU A 16 -9.300 13.669 -3.680 1.00 0.00 O ATOM 241 CB LEU A 16 -10.091 11.771 -1.177 1.00 0.00 C ATOM 242 CG LEU A 16 -10.308 11.764 0.350 1.00 0.00 C ATOM 243 CD1 LEU A 16 -9.777 10.452 0.947 1.00 0.00 C ATOM 244 CD2 LEU A 16 -9.629 12.960 1.036 1.00 0.00 C ATOM 0 H LEU A 16 -12.589 12.176 -1.401 1.00 0.00 H new ATOM 0 HA LEU A 16 -10.405 13.883 -1.457 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -10.488 10.843 -1.588 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -9.019 11.775 -1.375 1.00 0.00 H new ATOM 0 HG LEU A 16 -11.380 11.846 0.529 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -9.933 10.454 2.026 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -10.309 9.610 0.505 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -8.712 10.361 0.735 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -9.809 12.913 2.110 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -8.556 12.928 0.846 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -10.040 13.888 0.639 1.00 0.00 H new ATOM 256 N PHE A 17 -10.852 12.225 -4.313 1.00 0.00 N ATOM 257 CA PHE A 17 -10.429 12.308 -5.707 1.00 0.00 C ATOM 258 C PHE A 17 -10.744 13.645 -6.361 1.00 0.00 C ATOM 259 O PHE A 17 -10.000 14.124 -7.214 1.00 0.00 O ATOM 260 CB PHE A 17 -10.964 11.134 -6.576 1.00 0.00 C ATOM 261 CG PHE A 17 -9.878 10.497 -7.431 1.00 0.00 C ATOM 262 CD1 PHE A 17 -10.159 10.082 -8.745 1.00 0.00 C ATOM 263 CD2 PHE A 17 -8.610 10.187 -6.897 1.00 0.00 C ATOM 264 CE1 PHE A 17 -9.207 9.379 -9.499 1.00 0.00 C ATOM 265 CE2 PHE A 17 -7.653 9.493 -7.651 1.00 0.00 C ATOM 266 CZ PHE A 17 -7.951 9.094 -8.955 1.00 0.00 C ATOM 0 H PHE A 17 -11.622 11.580 -4.136 1.00 0.00 H new ATOM 0 HA PHE A 17 -9.343 12.221 -5.664 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -11.401 10.376 -5.926 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -11.762 11.499 -7.222 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -11.121 10.308 -9.180 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -8.372 10.490 -5.888 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -9.445 9.057 -10.502 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -6.687 9.268 -7.224 1.00 0.00 H new ATOM 0 HZ PHE A 17 -7.214 8.567 -9.542 1.00 0.00 H new HETATM 276 N ABA A 18 -11.843 14.307 -5.954 1.00 0.00 N HETATM 277 CA ABA A 18 -12.091 15.696 -6.298 1.00 0.00 C HETATM 278 C ABA A 18 -11.092 16.679 -5.696 1.00 0.00 C HETATM 279 O ABA A 18 -10.675 17.607 -6.381 1.00 0.00 O HETATM 280 CB ABA A 18 -13.535 16.136 -5.926 1.00 0.00 C HETATM 281 CG ABA A 18 -14.514 15.571 -6.928 1.00 0.00 C HETATM 0 HG3 ABA A 18 -14.455 14.483 -6.920 1.00 0.00 H new HETATM 0 HB3 ABA A 18 -13.602 17.224 -5.912 1.00 0.00 H new HETATM 0 HB2 ABA A 18 -13.785 15.788 -4.924 1.00 0.00 H new HETATM 0 HA ABA A 18 -11.963 15.732 -7.380 1.00 0.00 H new ATOM 287 N LEU A 19 -10.686 16.518 -4.420 1.00 0.00 N ATOM 288 CA LEU A 19 -9.774 17.450 -3.775 1.00 0.00 C ATOM 289 C LEU A 19 -8.292 17.116 -3.939 1.00 0.00 C ATOM 290 O LEU A 19 -7.522 17.932 -4.438 1.00 0.00 O ATOM 291 CB LEU A 19 -10.097 17.615 -2.264 1.00 0.00 C ATOM 292 CG LEU A 19 -11.097 18.751 -1.928 1.00 0.00 C ATOM 293 CD1 LEU A 19 -10.492 20.139 -2.203 1.00 0.00 C ATOM 294 CD2 LEU A 19 -12.456 18.610 -2.632 1.00 0.00 C ATOM 0 H LEU A 19 -10.983 15.745 -3.825 1.00 0.00 H new ATOM 0 HA LEU A 19 -9.943 18.390 -4.301 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -10.500 16.674 -1.889 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -9.167 17.800 -1.727 1.00 0.00 H new ATOM 0 HG LEU A 19 -11.290 18.654 -0.860 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -11.222 20.910 -1.956 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -9.600 20.275 -1.592 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -10.225 20.217 -3.257 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -13.101 19.441 -2.347 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -12.309 18.618 -3.712 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -12.923 17.671 -2.336 1.00 0.00 H new ATOM 306 N VAL A 20 -7.847 15.910 -3.532 1.00 0.00 N ATOM 307 CA VAL A 20 -6.454 15.480 -3.543 1.00 0.00 C ATOM 308 C VAL A 20 -5.939 15.301 -4.959 1.00 0.00 C ATOM 309 O VAL A 20 -4.877 15.792 -5.334 1.00 0.00 O ATOM 310 CB VAL A 20 -6.234 14.188 -2.749 1.00 0.00 C ATOM 311 CG1 VAL A 20 -4.745 13.779 -2.747 1.00 0.00 C ATOM 312 CG2 VAL A 20 -6.713 14.395 -1.301 1.00 0.00 C ATOM 0 H VAL A 20 -8.478 15.192 -3.176 1.00 0.00 H new ATOM 0 HA VAL A 20 -5.890 16.276 -3.056 1.00 0.00 H new ATOM 0 HB VAL A 20 -6.805 13.390 -3.224 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -4.621 12.859 -2.176 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -4.411 13.618 -3.772 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -4.151 14.571 -2.292 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -6.558 13.478 -0.732 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -6.147 15.206 -0.843 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -7.773 14.648 -1.301 1.00 0.00 H new ATOM 322 N THR A 21 -6.720 14.612 -5.811 1.00 0.00 N ATOM 323 CA THR A 21 -6.247 14.236 -7.141 1.00 0.00 C ATOM 324 C THR A 21 -6.862 15.133 -8.202 1.00 0.00 C ATOM 325 O THR A 21 -6.581 15.033 -9.395 1.00 0.00 O ATOM 326 CB THR A 21 -6.520 12.779 -7.459 1.00 0.00 C ATOM 327 OG1 THR A 21 -6.139 11.998 -6.337 1.00 0.00 O ATOM 328 CG2 THR A 21 -5.661 12.286 -8.633 1.00 0.00 C ATOM 0 H THR A 21 -7.671 14.310 -5.598 1.00 0.00 H new ATOM 0 HA THR A 21 -5.165 14.371 -7.144 1.00 0.00 H new ATOM 0 HB THR A 21 -7.577 12.685 -7.707 1.00 0.00 H new ATOM 0 HG1 THR A 21 -6.687 11.187 -6.302 1.00 0.00 H new ATOM 0 HG21 THR A 21 -5.884 11.238 -8.832 1.00 0.00 H new ATOM 0 HG22 THR A 21 -5.883 12.879 -9.520 1.00 0.00 H new ATOM 0 HG23 THR A 21 -4.606 12.391 -8.381 1.00 0.00 H new ATOM 336 N LYS A 22 -7.717 16.082 -7.775 1.00 0.00 N ATOM 337 CA LYS A 22 -8.307 17.111 -8.608 1.00 0.00 C ATOM 338 C LYS A 22 -9.084 16.603 -9.827 1.00 0.00 C ATOM 339 O LYS A 22 -8.888 17.047 -10.957 1.00 0.00 O ATOM 340 CB LYS A 22 -7.228 18.173 -8.993 1.00 0.00 C ATOM 341 CG LYS A 22 -7.696 19.647 -9.046 1.00 0.00 C ATOM 342 CD LYS A 22 -8.611 20.062 -10.221 1.00 0.00 C ATOM 343 CE LYS A 22 -8.021 19.948 -11.637 1.00 0.00 C ATOM 344 NZ LYS A 22 -6.810 20.784 -11.775 1.00 0.00 N ATOM 0 H LYS A 22 -8.018 16.143 -6.802 1.00 0.00 H new ATOM 0 HA LYS A 22 -9.078 17.583 -7.998 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -6.409 18.101 -8.278 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -6.823 17.909 -9.970 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -8.221 19.867 -8.116 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -6.810 20.281 -9.069 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -9.514 19.452 -10.180 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -8.917 21.096 -10.063 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -7.775 18.908 -11.850 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -8.766 20.256 -12.371 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -6.441 20.703 -12.744 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -7.049 21.777 -11.577 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -6.087 20.461 -11.101 1.00 0.00 H new ATOM 358 N LYS A 23 -10.009 15.643 -9.648 1.00 0.00 N ATOM 359 CA LYS A 23 -10.808 15.139 -10.758 1.00 0.00 C ATOM 360 C LYS A 23 -12.245 15.615 -10.712 1.00 0.00 C ATOM 361 O LYS A 23 -13.100 15.108 -11.433 1.00 0.00 O ATOM 362 CB LYS A 23 -10.717 13.602 -10.906 1.00 0.00 C ATOM 363 CG LYS A 23 -9.295 13.161 -11.302 1.00 0.00 C ATOM 364 CD LYS A 23 -9.244 11.826 -12.069 1.00 0.00 C ATOM 365 CE LYS A 23 -9.830 11.834 -13.491 1.00 0.00 C ATOM 366 NZ LYS A 23 -9.108 12.795 -14.356 1.00 0.00 N ATOM 0 H LYS A 23 -10.214 15.209 -8.748 1.00 0.00 H new ATOM 0 HA LYS A 23 -10.367 15.570 -11.657 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -10.999 13.127 -9.966 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -11.428 13.264 -11.660 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -8.842 13.939 -11.917 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -8.688 13.074 -10.401 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -8.204 11.506 -12.129 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -9.775 11.075 -11.484 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -9.767 10.834 -13.920 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -10.887 12.098 -13.451 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -9.441 12.698 -15.336 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -9.288 13.764 -14.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -8.087 12.599 -14.316 1.00 0.00 H new HETATM 380 N ABA A 24 -12.529 16.652 -9.906 1.00 0.00 N HETATM 381 CA ABA A 24 -13.774 17.393 -9.968 1.00 0.00 C HETATM 382 C ABA A 24 -13.476 18.781 -10.509 1.00 0.00 C HETATM 383 O ABA A 24 -12.320 19.213 -10.565 1.00 0.00 O HETATM 384 CB ABA A 24 -14.458 17.527 -8.578 1.00 0.00 C HETATM 385 CG ABA A 24 -14.904 16.174 -8.069 1.00 0.00 C HETATM 0 HG2 ABA A 24 -15.615 15.738 -8.771 1.00 0.00 H new HETATM 0 HB3 ABA A 24 -15.317 18.194 -8.652 1.00 0.00 H new HETATM 0 HB2 ABA A 24 -13.765 17.978 -7.868 1.00 0.00 H new HETATM 0 HA ABA A 24 -14.460 16.847 -10.616 1.00 0.00 H new TER 391 ABA A 24