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+ -108:sc= 0.233 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -149:sc= 0.841 (180deg=0.433) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 122:sc= 2.06 USER MOD Single : A 22 LYS NZ :NH3+ 167:sc= 2.47 (180deg=2.18) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 4.967 2.366 -7.204 1.00 0.00 N ATOM 2 CA PHE A 1 3.923 3.270 -6.807 1.00 0.00 C ATOM 3 C PHE A 1 3.357 2.767 -5.502 1.00 0.00 C ATOM 4 O PHE A 1 3.718 1.690 -5.025 1.00 0.00 O ATOM 5 CB PHE A 1 2.842 3.381 -7.929 1.00 0.00 C ATOM 6 CG PHE A 1 1.843 4.492 -7.706 1.00 0.00 C ATOM 7 CD1 PHE A 1 0.478 4.198 -7.532 1.00 0.00 C ATOM 8 CD2 PHE A 1 2.259 5.833 -7.650 1.00 0.00 C ATOM 9 CE1 PHE A 1 -0.449 5.218 -7.292 1.00 0.00 C ATOM 10 CE2 PHE A 1 1.335 6.857 -7.409 1.00 0.00 C ATOM 11 CZ PHE A 1 -0.020 6.550 -7.225 1.00 0.00 C ATOM 0 H1 PHE A 1 5.891 2.827 -7.080 1.00 0.00 H new ATOM 0 H2 PHE A 1 4.926 1.509 -6.616 1.00 0.00 H new ATOM 0 H3 PHE A 1 4.840 2.107 -8.203 1.00 0.00 H new ATOM 0 HA PHE A 1 4.309 4.279 -6.660 1.00 0.00 H new ATOM 0 HB2 PHE A 1 3.340 3.539 -8.886 1.00 0.00 H new ATOM 0 HB3 PHE A 1 2.308 2.434 -8.001 1.00 0.00 H new ATOM 0 HD1 PHE A 1 0.142 3.173 -7.584 1.00 0.00 H new ATOM 0 HD2 PHE A 1 3.301 6.076 -7.794 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -1.494 4.979 -7.159 1.00 0.00 H new ATOM 0 HE2 PHE A 1 1.667 7.884 -7.365 1.00 0.00 H new ATOM 0 HZ PHE A 1 -0.732 7.339 -7.032 1.00 0.00 H new ATOM 21 N LEU A 2 2.463 3.551 -4.864 1.00 0.00 N ATOM 22 CA LEU A 2 1.487 3.059 -3.908 1.00 0.00 C ATOM 23 C LEU A 2 0.760 1.789 -4.367 1.00 0.00 C ATOM 24 O LEU A 2 0.672 1.499 -5.562 1.00 0.00 O ATOM 25 CB LEU A 2 0.402 4.136 -3.594 1.00 0.00 C ATOM 26 CG LEU A 2 0.824 5.326 -2.698 1.00 0.00 C ATOM 27 CD1 LEU A 2 1.309 4.864 -1.315 1.00 0.00 C ATOM 28 CD2 LEU A 2 1.842 6.270 -3.355 1.00 0.00 C ATOM 0 H LEU A 2 2.410 4.559 -5.011 1.00 0.00 H new ATOM 0 HA LEU A 2 2.071 2.823 -3.019 1.00 0.00 H new ATOM 0 HB2 LEU A 2 0.041 4.538 -4.541 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -0.441 3.637 -3.117 1.00 0.00 H new ATOM 0 HG LEU A 2 -0.085 5.912 -2.561 1.00 0.00 H new ATOM 0 HD11 LEU A 2 1.595 5.732 -0.721 1.00 0.00 H new ATOM 0 HD12 LEU A 2 0.507 4.326 -0.809 1.00 0.00 H new ATOM 0 HD13 LEU A 2 2.170 4.206 -1.432 1.00 0.00 H new ATOM 0 HD21 LEU A 2 2.087 7.077 -2.665 1.00 0.00 H new ATOM 0 HD22 LEU A 2 2.747 5.715 -3.601 1.00 0.00 H new ATOM 0 HD23 LEU A 2 1.415 6.689 -4.266 1.00 0.00 H new ATOM 40 N PRO A 3 0.177 1.016 -3.473 1.00 0.00 N ATOM 41 CA PRO A 3 -0.771 0.005 -3.876 1.00 0.00 C ATOM 42 C PRO A 3 -2.153 0.634 -3.932 1.00 0.00 C ATOM 43 O PRO A 3 -2.295 1.852 -4.035 1.00 0.00 O ATOM 44 CB PRO A 3 -0.629 -1.027 -2.740 1.00 0.00 C ATOM 45 CG PRO A 3 -0.350 -0.182 -1.495 1.00 0.00 C ATOM 46 CD PRO A 3 0.525 0.942 -2.051 1.00 0.00 C ATOM 0 HA PRO A 3 -0.610 -0.441 -4.858 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -1.537 -1.619 -2.624 1.00 0.00 H new ATOM 0 HB3 PRO A 3 0.184 -1.726 -2.937 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -1.268 0.201 -1.049 1.00 0.00 H new ATOM 0 HG3 PRO A 3 0.165 -0.754 -0.723 1.00 0.00 H new ATOM 0 HD2 PRO A 3 0.325 1.886 -1.545 1.00 0.00 H new ATOM 0 HD3 PRO A 3 1.584 0.724 -1.913 1.00 0.00 H new ATOM 54 N ILE A 4 -3.200 -0.192 -3.787 1.00 0.00 N ATOM 55 CA ILE A 4 -4.607 0.151 -3.842 1.00 0.00 C ATOM 56 C ILE A 4 -5.057 1.333 -3.008 1.00 0.00 C ATOM 57 O ILE A 4 -6.048 1.967 -3.333 1.00 0.00 O ATOM 58 CB ILE A 4 -5.512 -1.052 -3.570 1.00 0.00 C ATOM 59 CG1 ILE A 4 -5.281 -1.678 -2.171 1.00 0.00 C ATOM 60 CG2 ILE A 4 -5.305 -2.075 -4.710 1.00 0.00 C ATOM 61 CD1 ILE A 4 -6.280 -2.797 -1.834 1.00 0.00 C ATOM 0 H ILE A 4 -3.062 -1.188 -3.616 1.00 0.00 H new ATOM 0 HA ILE A 4 -4.718 0.479 -4.876 1.00 0.00 H new ATOM 0 HB ILE A 4 -6.550 -0.720 -3.555 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -4.268 -2.078 -2.122 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -5.352 -0.897 -1.414 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -5.941 -2.944 -4.539 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -5.567 -1.616 -5.663 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -4.261 -2.388 -4.733 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -6.063 -3.192 -0.842 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -7.294 -2.397 -1.851 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -6.193 -3.596 -2.570 1.00 0.00 H new ATOM 73 N LEU A 5 -4.384 1.644 -1.888 1.00 0.00 N ATOM 74 CA LEU A 5 -4.717 2.724 -0.974 1.00 0.00 C ATOM 75 C LEU A 5 -4.921 4.093 -1.622 1.00 0.00 C ATOM 76 O LEU A 5 -5.850 4.819 -1.273 1.00 0.00 O ATOM 77 CB LEU A 5 -3.633 2.807 0.130 1.00 0.00 C ATOM 78 CG LEU A 5 -3.348 1.470 0.861 1.00 0.00 C ATOM 79 CD1 LEU A 5 -2.210 1.648 1.875 1.00 0.00 C ATOM 80 CD2 LEU A 5 -4.586 0.895 1.565 1.00 0.00 C ATOM 0 H LEU A 5 -3.560 1.121 -1.592 1.00 0.00 H new ATOM 0 HA LEU A 5 -5.692 2.471 -0.557 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -2.706 3.166 -0.317 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -3.940 3.550 0.866 1.00 0.00 H new ATOM 0 HG LEU A 5 -3.054 0.754 0.094 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -2.021 0.701 2.380 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -1.307 1.968 1.356 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -2.492 2.402 2.610 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -4.322 -0.041 2.058 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -4.946 1.607 2.307 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -5.369 0.710 0.830 1.00 0.00 H new ATOM 92 N ALA A 6 -4.107 4.456 -2.637 1.00 0.00 N ATOM 93 CA ALA A 6 -4.324 5.648 -3.441 1.00 0.00 C ATOM 94 C ALA A 6 -5.650 5.616 -4.217 1.00 0.00 C ATOM 95 O ALA A 6 -6.411 6.580 -4.265 1.00 0.00 O ATOM 96 CB ALA A 6 -3.153 5.784 -4.435 1.00 0.00 C ATOM 0 H ALA A 6 -3.283 3.920 -2.911 1.00 0.00 H new ATOM 0 HA ALA A 6 -4.376 6.501 -2.764 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -3.298 6.674 -5.048 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -2.216 5.871 -3.884 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -3.116 4.903 -5.076 1.00 0.00 H new ATOM 102 N SER A 7 -5.985 4.464 -4.818 1.00 0.00 N ATOM 103 CA SER A 7 -7.261 4.206 -5.462 1.00 0.00 C ATOM 104 C SER A 7 -8.437 4.122 -4.501 1.00 0.00 C ATOM 105 O SER A 7 -9.558 4.500 -4.824 1.00 0.00 O ATOM 106 CB SER A 7 -7.262 2.867 -6.247 1.00 0.00 C ATOM 107 OG SER A 7 -6.121 2.773 -7.097 1.00 0.00 O ATOM 0 H SER A 7 -5.349 3.668 -4.865 1.00 0.00 H new ATOM 0 HA SER A 7 -7.382 5.065 -6.122 1.00 0.00 H new ATOM 0 HB2 SER A 7 -7.269 2.031 -5.547 1.00 0.00 H new ATOM 0 HB3 SER A 7 -8.171 2.791 -6.843 1.00 0.00 H new ATOM 0 HG SER A 7 -6.142 1.921 -7.580 1.00 0.00 H new ATOM 113 N LEU A 8 -8.239 3.604 -3.278 1.00 0.00 N ATOM 114 CA LEU A 8 -9.239 3.625 -2.227 1.00 0.00 C ATOM 115 C LEU A 8 -9.583 5.017 -1.761 1.00 0.00 C ATOM 116 O LEU A 8 -10.754 5.330 -1.544 1.00 0.00 O ATOM 117 CB LEU A 8 -8.859 2.748 -1.007 1.00 0.00 C ATOM 118 CG LEU A 8 -8.835 1.228 -1.285 1.00 0.00 C ATOM 119 CD1 LEU A 8 -8.367 0.477 -0.032 1.00 0.00 C ATOM 120 CD2 LEU A 8 -10.206 0.680 -1.717 1.00 0.00 C ATOM 0 H LEU A 8 -7.366 3.156 -3.000 1.00 0.00 H new ATOM 0 HA LEU A 8 -10.125 3.195 -2.694 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -7.876 3.054 -0.650 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -9.566 2.945 -0.201 1.00 0.00 H new ATOM 0 HG LEU A 8 -8.141 1.069 -2.111 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -8.352 -0.594 -0.234 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -7.365 0.809 0.238 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -9.051 0.681 0.791 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -10.129 -0.392 -1.899 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -10.936 0.863 -0.928 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -10.526 1.180 -2.631 1.00 0.00 H new ATOM 132 N ALA A 9 -8.573 5.907 -1.679 1.00 0.00 N ATOM 133 CA ALA A 9 -8.770 7.328 -1.493 1.00 0.00 C ATOM 134 C ALA A 9 -9.633 7.922 -2.597 1.00 0.00 C ATOM 135 O ALA A 9 -10.517 8.724 -2.331 1.00 0.00 O ATOM 136 CB ALA A 9 -7.416 8.055 -1.391 1.00 0.00 C ATOM 0 H ALA A 9 -7.591 5.638 -1.743 1.00 0.00 H new ATOM 0 HA ALA A 9 -9.304 7.471 -0.554 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -7.586 9.123 -1.251 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -6.855 7.663 -0.542 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -6.847 7.895 -2.307 1.00 0.00 H new ATOM 142 N ALA A 10 -9.453 7.492 -3.859 1.00 0.00 N ATOM 143 CA ALA A 10 -10.361 7.851 -4.931 1.00 0.00 C ATOM 144 C ALA A 10 -11.785 7.345 -4.816 1.00 0.00 C ATOM 145 O ALA A 10 -12.756 8.066 -5.026 1.00 0.00 O ATOM 146 CB ALA A 10 -9.837 7.288 -6.273 1.00 0.00 C ATOM 0 H ALA A 10 -8.680 6.893 -4.149 1.00 0.00 H new ATOM 0 HA ALA A 10 -10.390 8.939 -4.871 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -10.523 7.561 -7.075 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -8.851 7.704 -6.482 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -9.767 6.202 -6.209 1.00 0.00 H new ATOM 152 N LYS A 11 -11.938 6.049 -4.514 1.00 0.00 N ATOM 153 CA LYS A 11 -13.221 5.394 -4.551 1.00 0.00 C ATOM 154 C LYS A 11 -14.100 5.694 -3.357 1.00 0.00 C ATOM 155 O LYS A 11 -15.307 5.903 -3.481 1.00 0.00 O ATOM 156 CB LYS A 11 -13.007 3.858 -4.696 1.00 0.00 C ATOM 157 CG LYS A 11 -14.291 3.018 -4.885 1.00 0.00 C ATOM 158 CD LYS A 11 -14.910 2.517 -3.564 1.00 0.00 C ATOM 159 CE LYS A 11 -16.329 1.964 -3.710 1.00 0.00 C ATOM 160 NZ LYS A 11 -16.947 1.849 -2.370 1.00 0.00 N ATOM 0 H LYS A 11 -11.168 5.439 -4.239 1.00 0.00 H new ATOM 0 HA LYS A 11 -13.755 5.792 -5.414 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -12.350 3.680 -5.547 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -12.486 3.497 -3.809 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -15.030 3.617 -5.417 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -14.062 2.159 -5.516 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -14.270 1.740 -3.147 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -14.923 3.338 -2.847 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -16.925 2.621 -4.343 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -16.304 0.989 -4.197 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -17.616 1.053 -2.363 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -16.206 1.685 -1.659 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -17.454 2.729 -2.145 1.00 0.00 H new ATOM 174 N PHE A 12 -13.527 5.688 -2.140 1.00 0.00 N ATOM 175 CA PHE A 12 -14.292 5.966 -0.940 1.00 0.00 C ATOM 176 C PHE A 12 -14.249 7.432 -0.617 1.00 0.00 C ATOM 177 O PHE A 12 -15.087 7.956 0.115 1.00 0.00 O ATOM 178 CB PHE A 12 -13.761 5.156 0.269 1.00 0.00 C ATOM 179 CG PHE A 12 -14.276 3.741 0.222 1.00 0.00 C ATOM 180 CD1 PHE A 12 -15.542 3.446 0.754 1.00 0.00 C ATOM 181 CD2 PHE A 12 -13.491 2.696 -0.287 1.00 0.00 C ATOM 182 CE1 PHE A 12 -16.005 2.123 0.809 1.00 0.00 C ATOM 183 CE2 PHE A 12 -13.953 1.371 -0.242 1.00 0.00 C ATOM 184 CZ PHE A 12 -15.206 1.085 0.314 1.00 0.00 C ATOM 0 H PHE A 12 -12.539 5.493 -1.976 1.00 0.00 H new ATOM 0 HA PHE A 12 -15.322 5.666 -1.132 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -12.671 5.153 0.262 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -14.073 5.632 1.199 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -16.166 4.246 1.125 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -12.524 2.912 -0.717 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -16.975 1.906 1.232 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -13.342 0.572 -0.636 1.00 0.00 H new ATOM 0 HZ PHE A 12 -15.556 0.064 0.361 1.00 0.00 H new ATOM 194 N GLY A 13 -13.319 8.150 -1.253 1.00 0.00 N ATOM 195 CA GLY A 13 -13.341 9.586 -1.304 1.00 0.00 C ATOM 196 C GLY A 13 -13.596 10.077 -2.694 1.00 0.00 C ATOM 197 O GLY A 13 -12.655 10.537 -3.334 1.00 0.00 O ATOM 0 H GLY A 13 -12.530 7.733 -1.746 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -14.114 9.964 -0.635 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -12.390 9.979 -0.946 1.00 0.00 H new ATOM 201 N PRO A 14 -14.825 10.137 -3.212 1.00 0.00 N ATOM 202 CA PRO A 14 -15.126 10.972 -4.368 1.00 0.00 C ATOM 203 C PRO A 14 -14.888 12.423 -4.014 1.00 0.00 C ATOM 204 O PRO A 14 -14.532 13.215 -4.877 1.00 0.00 O ATOM 205 CB PRO A 14 -16.586 10.642 -4.708 1.00 0.00 C ATOM 206 CG PRO A 14 -17.190 10.156 -3.386 1.00 0.00 C ATOM 207 CD PRO A 14 -16.014 9.449 -2.707 1.00 0.00 C ATOM 0 HA PRO A 14 -14.493 10.787 -5.236 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -17.113 11.518 -5.086 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -16.650 9.874 -5.479 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -17.564 10.985 -2.785 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -18.028 9.478 -3.550 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -16.082 9.521 -1.622 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -15.993 8.388 -2.955 1.00 0.00 H new ATOM 215 N LYS A 15 -15.021 12.780 -2.719 1.00 0.00 N ATOM 216 CA LYS A 15 -14.500 14.021 -2.184 1.00 0.00 C ATOM 217 C LYS A 15 -12.975 14.119 -2.314 1.00 0.00 C ATOM 218 O LYS A 15 -12.436 15.128 -2.763 1.00 0.00 O ATOM 219 CB LYS A 15 -14.808 14.200 -0.665 1.00 0.00 C ATOM 220 CG LYS A 15 -16.291 14.273 -0.234 1.00 0.00 C ATOM 221 CD LYS A 15 -16.972 12.900 -0.049 1.00 0.00 C ATOM 222 CE LYS A 15 -17.931 12.813 1.154 1.00 0.00 C ATOM 223 NZ LYS A 15 -19.025 13.808 1.052 1.00 0.00 N ATOM 0 H LYS A 15 -15.497 12.202 -2.026 1.00 0.00 H new ATOM 0 HA LYS A 15 -14.997 14.791 -2.774 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -14.344 13.372 -0.129 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -14.316 15.113 -0.329 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -16.357 14.826 0.703 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -16.846 14.842 -0.980 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -17.526 12.660 -0.956 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -16.200 12.139 0.064 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -18.354 11.810 1.211 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -17.374 12.977 2.077 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -19.651 13.721 1.878 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -18.621 14.766 1.023 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -19.571 13.636 0.184 1.00 0.00 H new ATOM 237 N LEU A 16 -12.242 13.049 -1.938 1.00 0.00 N ATOM 238 CA LEU A 16 -10.794 13.013 -1.977 1.00 0.00 C ATOM 239 C LEU A 16 -10.221 13.046 -3.384 1.00 0.00 C ATOM 240 O LEU A 16 -9.301 13.809 -3.629 1.00 0.00 O ATOM 241 CB LEU A 16 -10.149 11.848 -1.189 1.00 0.00 C ATOM 242 CG LEU A 16 -10.092 12.021 0.346 1.00 0.00 C ATOM 243 CD1 LEU A 16 -11.461 12.092 1.040 1.00 0.00 C ATOM 244 CD2 LEU A 16 -9.266 10.878 0.955 1.00 0.00 C ATOM 0 H LEU A 16 -12.660 12.183 -1.597 1.00 0.00 H new ATOM 0 HA LEU A 16 -10.525 13.938 -1.467 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -10.701 10.935 -1.412 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -9.133 11.705 -1.557 1.00 0.00 H new ATOM 0 HG LEU A 16 -9.625 12.990 0.519 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -11.319 12.214 2.114 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -12.023 12.941 0.650 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -12.014 11.172 0.849 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -9.223 10.997 2.038 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -9.732 9.923 0.713 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -8.255 10.902 0.547 1.00 0.00 H new ATOM 256 N PHE A 17 -10.729 12.292 -4.379 1.00 0.00 N ATOM 257 CA PHE A 17 -10.180 12.414 -5.728 1.00 0.00 C ATOM 258 C PHE A 17 -10.667 13.635 -6.491 1.00 0.00 C ATOM 259 O PHE A 17 -10.022 14.066 -7.446 1.00 0.00 O ATOM 260 CB PHE A 17 -10.377 11.148 -6.606 1.00 0.00 C ATOM 261 CG PHE A 17 -9.064 10.418 -6.815 1.00 0.00 C ATOM 262 CD1 PHE A 17 -8.714 9.949 -8.095 1.00 0.00 C ATOM 263 CD2 PHE A 17 -8.196 10.139 -5.739 1.00 0.00 C ATOM 264 CE1 PHE A 17 -7.544 9.202 -8.293 1.00 0.00 C ATOM 265 CE2 PHE A 17 -7.035 9.377 -5.928 1.00 0.00 C ATOM 266 CZ PHE A 17 -6.702 8.919 -7.210 1.00 0.00 C ATOM 0 H PHE A 17 -11.489 11.619 -4.275 1.00 0.00 H new ATOM 0 HA PHE A 17 -9.113 12.537 -5.541 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -11.096 10.481 -6.131 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -10.796 11.433 -7.571 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -9.355 10.167 -8.936 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -8.429 10.518 -4.755 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -7.292 8.845 -9.281 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -6.398 9.143 -5.088 1.00 0.00 H new ATOM 0 HZ PHE A 17 -5.798 8.349 -7.363 1.00 0.00 H new HETATM 276 N ABA A 18 -11.781 14.270 -6.078 1.00 0.00 N HETATM 277 CA ABA A 18 -12.095 15.619 -6.518 1.00 0.00 C HETATM 278 C ABA A 18 -11.120 16.653 -5.983 1.00 0.00 C HETATM 279 O ABA A 18 -10.780 17.588 -6.703 1.00 0.00 O HETATM 280 CB ABA A 18 -13.543 16.049 -6.170 1.00 0.00 C HETATM 281 CG ABA A 18 -14.505 15.441 -7.163 1.00 0.00 C HETATM 0 HG3 ABA A 18 -14.431 14.354 -7.123 1.00 0.00 H new HETATM 0 HB3 ABA A 18 -13.625 17.136 -6.188 1.00 0.00 H new HETATM 0 HB2 ABA A 18 -13.796 15.727 -5.160 1.00 0.00 H new HETATM 0 HA ABA A 18 -12.001 15.582 -7.603 1.00 0.00 H new ATOM 287 N LEU A 19 -10.646 16.510 -4.728 1.00 0.00 N ATOM 288 CA LEU A 19 -9.712 17.451 -4.141 1.00 0.00 C ATOM 289 C LEU A 19 -8.242 17.105 -4.372 1.00 0.00 C ATOM 290 O LEU A 19 -7.525 17.837 -5.048 1.00 0.00 O ATOM 291 CB LEU A 19 -9.971 17.584 -2.620 1.00 0.00 C ATOM 292 CG LEU A 19 -9.061 18.592 -1.879 1.00 0.00 C ATOM 293 CD1 LEU A 19 -9.163 20.015 -2.450 1.00 0.00 C ATOM 294 CD2 LEU A 19 -9.385 18.602 -0.379 1.00 0.00 C ATOM 0 H LEU A 19 -10.906 15.741 -4.110 1.00 0.00 H new ATOM 0 HA LEU A 19 -9.893 18.397 -4.652 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -11.010 17.879 -2.470 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -9.848 16.603 -2.160 1.00 0.00 H new ATOM 0 HG LEU A 19 -8.034 18.259 -2.029 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -8.503 20.679 -1.892 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -8.868 20.008 -3.499 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -10.191 20.368 -2.365 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -8.736 19.316 0.129 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -10.426 18.890 -0.234 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -9.223 17.607 0.035 1.00 0.00 H new ATOM 306 N VAL A 20 -7.758 15.965 -3.836 1.00 0.00 N ATOM 307 CA VAL A 20 -6.362 15.546 -3.797 1.00 0.00 C ATOM 308 C VAL A 20 -5.806 15.295 -5.186 1.00 0.00 C ATOM 309 O VAL A 20 -4.734 15.767 -5.556 1.00 0.00 O ATOM 310 CB VAL A 20 -6.167 14.293 -2.936 1.00 0.00 C ATOM 311 CG1 VAL A 20 -4.684 13.862 -2.913 1.00 0.00 C ATOM 312 CG2 VAL A 20 -6.654 14.587 -1.503 1.00 0.00 C ATOM 0 H VAL A 20 -8.375 15.281 -3.397 1.00 0.00 H new ATOM 0 HA VAL A 20 -5.812 16.371 -3.345 1.00 0.00 H new ATOM 0 HB VAL A 20 -6.747 13.476 -3.365 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -4.574 12.971 -2.295 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -4.353 13.643 -3.928 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -4.077 14.668 -2.499 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -6.519 13.700 -0.884 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -6.078 15.413 -1.085 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -7.710 14.856 -1.526 1.00 0.00 H new ATOM 322 N THR A 21 -6.569 14.560 -6.016 1.00 0.00 N ATOM 323 CA THR A 21 -6.122 14.177 -7.353 1.00 0.00 C ATOM 324 C THR A 21 -6.807 15.037 -8.397 1.00 0.00 C ATOM 325 O THR A 21 -6.604 14.906 -9.603 1.00 0.00 O ATOM 326 CB THR A 21 -6.344 12.705 -7.646 1.00 0.00 C ATOM 327 OG1 THR A 21 -5.820 11.958 -6.562 1.00 0.00 O ATOM 328 CG2 THR A 21 -5.566 12.214 -8.880 1.00 0.00 C ATOM 0 H THR A 21 -7.501 14.222 -5.776 1.00 0.00 H new ATOM 0 HA THR A 21 -5.046 14.345 -7.393 1.00 0.00 H new ATOM 0 HB THR A 21 -7.414 12.575 -7.810 1.00 0.00 H new ATOM 0 HG1 THR A 21 -6.531 11.410 -6.169 1.00 0.00 H new ATOM 0 HG21 THR A 21 -5.766 11.154 -9.038 1.00 0.00 H new ATOM 0 HG22 THR A 21 -5.883 12.778 -9.758 1.00 0.00 H new ATOM 0 HG23 THR A 21 -4.498 12.362 -8.719 1.00 0.00 H new ATOM 336 N LYS A 22 -7.631 15.993 -7.930 1.00 0.00 N ATOM 337 CA LYS A 22 -8.190 17.084 -8.699 1.00 0.00 C ATOM 338 C LYS A 22 -8.979 16.668 -9.946 1.00 0.00 C ATOM 339 O LYS A 22 -8.857 17.248 -11.026 1.00 0.00 O ATOM 340 CB LYS A 22 -7.052 18.098 -9.027 1.00 0.00 C ATOM 341 CG LYS A 22 -7.385 19.612 -9.081 1.00 0.00 C ATOM 342 CD LYS A 22 -7.879 20.166 -10.433 1.00 0.00 C ATOM 343 CE LYS A 22 -9.407 20.302 -10.531 1.00 0.00 C ATOM 344 NZ LYS A 22 -9.895 19.635 -11.753 1.00 0.00 N ATOM 0 H LYS A 22 -7.931 16.013 -6.955 1.00 0.00 H new ATOM 0 HA LYS A 22 -8.950 17.557 -8.077 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -6.265 17.961 -8.285 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -6.631 17.819 -9.993 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -8.147 19.820 -8.330 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -6.493 20.167 -8.792 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -7.426 21.143 -10.601 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -7.531 19.511 -11.232 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -9.877 19.859 -9.653 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -9.687 21.355 -10.545 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -10.929 19.537 -11.705 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -9.639 20.204 -12.585 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -9.461 18.693 -11.831 1.00 0.00 H new ATOM 358 N LYS A 23 -9.849 15.645 -9.844 1.00 0.00 N ATOM 359 CA LYS A 23 -10.571 15.137 -11.005 1.00 0.00 C ATOM 360 C LYS A 23 -12.024 15.572 -11.047 1.00 0.00 C ATOM 361 O LYS A 23 -12.770 15.161 -11.928 1.00 0.00 O ATOM 362 CB LYS A 23 -10.437 13.593 -11.135 1.00 0.00 C ATOM 363 CG LYS A 23 -9.002 13.106 -11.451 1.00 0.00 C ATOM 364 CD LYS A 23 -8.420 13.714 -12.747 1.00 0.00 C ATOM 365 CE LYS A 23 -6.993 13.276 -13.108 1.00 0.00 C ATOM 366 NZ LYS A 23 -6.973 11.881 -13.604 1.00 0.00 N ATOM 0 H LYS A 23 -10.062 15.163 -8.971 1.00 0.00 H new ATOM 0 HA LYS A 23 -10.094 15.591 -11.873 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -10.769 13.131 -10.205 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -11.108 13.246 -11.921 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -8.349 13.357 -10.615 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -9.006 12.019 -11.538 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -9.080 13.456 -13.575 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -8.434 14.800 -12.655 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -6.587 13.942 -13.869 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -6.350 13.363 -12.232 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -5.997 11.611 -13.841 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -7.339 11.245 -12.867 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -7.569 11.806 -14.453 1.00 0.00 H new HETATM 380 N ABA A 24 -12.457 16.474 -10.146 1.00 0.00 N HETATM 381 CA ABA A 24 -13.748 17.132 -10.276 1.00 0.00 C HETATM 382 C ABA A 24 -13.605 18.490 -10.955 1.00 0.00 C HETATM 383 O ABA A 24 -12.499 18.987 -11.217 1.00 0.00 O HETATM 384 CB ABA A 24 -14.447 17.322 -8.902 1.00 0.00 C HETATM 385 CG ABA A 24 -14.879 15.988 -8.335 1.00 0.00 C HETATM 0 HG2 ABA A 24 -15.576 15.509 -9.022 1.00 0.00 H new HETATM 0 HB3 ABA A 24 -15.314 17.973 -9.016 1.00 0.00 H new HETATM 0 HB2 ABA A 24 -13.767 17.815 -8.207 1.00 0.00 H new HETATM 0 HA ABA A 24 -14.367 16.479 -10.892 1.00 0.00 H new TER 391 ABA A 24