USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=7 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+ 153:sc= 0.0565 (180deg=0.00262) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -178:sc= 1.84 (180deg=1.83) USER MOD Single : A 15 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0134) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 143:sc= 1.18 (180deg=-1!) USER MOD Single : A 23 LYS NZ :NH3+ 174:sc= 1.21 (180deg=1.17) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 3.224 3.254 -7.294 1.00 0.00 N ATOM 2 CA PHE A 1 2.738 4.409 -6.582 1.00 0.00 C ATOM 3 C PHE A 1 1.856 3.970 -5.449 1.00 0.00 C ATOM 4 O PHE A 1 0.632 4.037 -5.544 1.00 0.00 O ATOM 5 CB PHE A 1 1.942 5.385 -7.487 1.00 0.00 C ATOM 6 CG PHE A 1 2.840 6.053 -8.489 1.00 0.00 C ATOM 7 CD1 PHE A 1 3.771 7.015 -8.067 1.00 0.00 C ATOM 8 CD2 PHE A 1 2.741 5.755 -9.859 1.00 0.00 C ATOM 9 CE1 PHE A 1 4.597 7.664 -8.994 1.00 0.00 C ATOM 10 CE2 PHE A 1 3.563 6.402 -10.791 1.00 0.00 C ATOM 11 CZ PHE A 1 4.492 7.356 -10.357 1.00 0.00 C ATOM 0 H1 PHE A 1 3.427 3.514 -8.280 1.00 0.00 H new ATOM 0 H2 PHE A 1 4.094 2.908 -6.841 1.00 0.00 H new ATOM 0 H3 PHE A 1 2.502 2.505 -7.275 1.00 0.00 H new ATOM 0 HA PHE A 1 3.614 4.942 -6.212 1.00 0.00 H new ATOM 0 HB2 PHE A 1 1.154 4.841 -8.007 1.00 0.00 H new ATOM 0 HB3 PHE A 1 1.455 6.141 -6.871 1.00 0.00 H new ATOM 0 HD1 PHE A 1 3.851 7.257 -7.018 1.00 0.00 H new ATOM 0 HD2 PHE A 1 2.025 5.021 -10.196 1.00 0.00 H new ATOM 0 HE1 PHE A 1 5.313 8.400 -8.659 1.00 0.00 H new ATOM 0 HE2 PHE A 1 3.480 6.166 -11.842 1.00 0.00 H new ATOM 0 HZ PHE A 1 5.128 7.855 -11.073 1.00 0.00 H new ATOM 21 N LEU A 2 2.490 3.531 -4.338 1.00 0.00 N ATOM 22 CA LEU A 2 1.844 2.883 -3.209 1.00 0.00 C ATOM 23 C LEU A 2 1.219 1.538 -3.600 1.00 0.00 C ATOM 24 O LEU A 2 1.170 1.167 -4.773 1.00 0.00 O ATOM 25 CB LEU A 2 0.781 3.791 -2.490 1.00 0.00 C ATOM 26 CG LEU A 2 1.291 5.019 -1.697 1.00 0.00 C ATOM 27 CD1 LEU A 2 2.300 4.625 -0.601 1.00 0.00 C ATOM 28 CD2 LEU A 2 1.837 6.144 -2.584 1.00 0.00 C ATOM 0 H LEU A 2 3.498 3.628 -4.214 1.00 0.00 H new ATOM 0 HA LEU A 2 2.643 2.700 -2.491 1.00 0.00 H new ATOM 0 HB2 LEU A 2 0.082 4.149 -3.246 1.00 0.00 H new ATOM 0 HB3 LEU A 2 0.214 3.162 -1.803 1.00 0.00 H new ATOM 0 HG LEU A 2 0.408 5.427 -1.205 1.00 0.00 H new ATOM 0 HD11 LEU A 2 2.630 5.519 -0.072 1.00 0.00 H new ATOM 0 HD12 LEU A 2 1.825 3.941 0.102 1.00 0.00 H new ATOM 0 HD13 LEU A 2 3.160 4.136 -1.057 1.00 0.00 H new ATOM 0 HD21 LEU A 2 2.175 6.969 -1.958 1.00 0.00 H new ATOM 0 HD22 LEU A 2 2.674 5.769 -3.173 1.00 0.00 H new ATOM 0 HD23 LEU A 2 1.051 6.494 -3.253 1.00 0.00 H new ATOM 40 N PRO A 3 0.740 0.725 -2.669 1.00 0.00 N ATOM 41 CA PRO A 3 -0.342 -0.192 -2.979 1.00 0.00 C ATOM 42 C PRO A 3 -1.643 0.574 -3.205 1.00 0.00 C ATOM 43 O PRO A 3 -1.662 1.803 -3.213 1.00 0.00 O ATOM 44 CB PRO A 3 -0.398 -1.094 -1.731 1.00 0.00 C ATOM 45 CG PRO A 3 0.090 -0.194 -0.594 1.00 0.00 C ATOM 46 CD PRO A 3 1.182 0.630 -1.273 1.00 0.00 C ATOM 0 HA PRO A 3 -0.192 -0.765 -3.894 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -1.410 -1.456 -1.546 1.00 0.00 H new ATOM 0 HB3 PRO A 3 0.238 -1.972 -1.845 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -0.709 0.435 -0.202 1.00 0.00 H new ATOM 0 HG3 PRO A 3 0.479 -0.773 0.244 1.00 0.00 H new ATOM 0 HD2 PRO A 3 1.280 1.615 -0.817 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.155 0.145 -1.195 1.00 0.00 H new ATOM 54 N ILE A 4 -2.775 -0.138 -3.317 1.00 0.00 N ATOM 55 CA ILE A 4 -4.088 0.379 -3.675 1.00 0.00 C ATOM 56 C ILE A 4 -4.582 1.600 -2.909 1.00 0.00 C ATOM 57 O ILE A 4 -5.383 2.367 -3.428 1.00 0.00 O ATOM 58 CB ILE A 4 -5.141 -0.734 -3.618 1.00 0.00 C ATOM 59 CG1 ILE A 4 -5.228 -1.417 -2.228 1.00 0.00 C ATOM 60 CG2 ILE A 4 -4.823 -1.756 -4.736 1.00 0.00 C ATOM 61 CD1 ILE A 4 -6.317 -2.496 -2.142 1.00 0.00 C ATOM 0 H ILE A 4 -2.791 -1.144 -3.149 1.00 0.00 H new ATOM 0 HA ILE A 4 -3.947 0.741 -4.693 1.00 0.00 H new ATOM 0 HB ILE A 4 -6.125 -0.293 -3.779 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -4.263 -1.866 -1.992 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -5.420 -0.657 -1.470 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -5.560 -2.559 -4.715 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -4.856 -1.258 -5.705 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -3.828 -2.172 -4.576 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -6.320 -2.931 -1.142 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -7.290 -2.048 -2.346 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -6.115 -3.276 -2.876 1.00 0.00 H new ATOM 73 N LEU A 5 -4.139 1.799 -1.653 1.00 0.00 N ATOM 74 CA LEU A 5 -4.440 2.902 -0.758 1.00 0.00 C ATOM 75 C LEU A 5 -4.549 4.300 -1.369 1.00 0.00 C ATOM 76 O LEU A 5 -5.508 5.018 -1.096 1.00 0.00 O ATOM 77 CB LEU A 5 -3.401 2.912 0.394 1.00 0.00 C ATOM 78 CG LEU A 5 -3.244 1.574 1.163 1.00 0.00 C ATOM 79 CD1 LEU A 5 -2.143 1.684 2.227 1.00 0.00 C ATOM 80 CD2 LEU A 5 -4.549 1.112 1.835 1.00 0.00 C ATOM 0 H LEU A 5 -3.509 1.128 -1.214 1.00 0.00 H new ATOM 0 HA LEU A 5 -5.454 2.700 -0.414 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -2.431 3.190 -0.017 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -3.681 3.689 1.105 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.971 0.828 0.417 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -2.050 0.734 2.754 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -1.195 1.926 1.746 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -2.401 2.469 2.937 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -4.376 0.171 2.357 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -4.878 1.868 2.548 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -5.318 0.970 1.076 1.00 0.00 H new ATOM 92 N ALA A 6 -3.605 4.713 -2.241 1.00 0.00 N ATOM 93 CA ALA A 6 -3.658 6.001 -2.921 1.00 0.00 C ATOM 94 C ALA A 6 -4.878 6.148 -3.838 1.00 0.00 C ATOM 95 O ALA A 6 -5.619 7.130 -3.797 1.00 0.00 O ATOM 96 CB ALA A 6 -2.362 6.156 -3.741 1.00 0.00 C ATOM 0 H ALA A 6 -2.788 4.153 -2.486 1.00 0.00 H new ATOM 0 HA ALA A 6 -3.751 6.782 -2.167 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -2.374 7.113 -4.262 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -1.502 6.117 -3.073 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -2.293 5.347 -4.469 1.00 0.00 H new ATOM 102 N SER A 7 -5.154 5.109 -4.646 1.00 0.00 N ATOM 103 CA SER A 7 -6.357 4.974 -5.447 1.00 0.00 C ATOM 104 C SER A 7 -7.616 4.824 -4.622 1.00 0.00 C ATOM 105 O SER A 7 -8.666 5.364 -4.957 1.00 0.00 O ATOM 106 CB SER A 7 -6.306 3.720 -6.359 1.00 0.00 C ATOM 107 OG SER A 7 -5.082 3.671 -7.086 1.00 0.00 O ATOM 0 H SER A 7 -4.516 4.320 -4.754 1.00 0.00 H new ATOM 0 HA SER A 7 -6.390 5.898 -6.025 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.410 2.820 -5.753 1.00 0.00 H new ATOM 0 HB3 SER A 7 -7.146 3.736 -7.053 1.00 0.00 H new ATOM 0 HG SER A 7 -5.070 2.872 -7.653 1.00 0.00 H new ATOM 113 N LEU A 8 -7.557 4.063 -3.511 1.00 0.00 N ATOM 114 CA LEU A 8 -8.659 3.886 -2.586 1.00 0.00 C ATOM 115 C LEU A 8 -9.095 5.162 -1.915 1.00 0.00 C ATOM 116 O LEU A 8 -10.291 5.360 -1.706 1.00 0.00 O ATOM 117 CB LEU A 8 -8.406 2.836 -1.465 1.00 0.00 C ATOM 118 CG LEU A 8 -8.397 1.352 -1.903 1.00 0.00 C ATOM 119 CD1 LEU A 8 -8.097 0.453 -0.692 1.00 0.00 C ATOM 120 CD2 LEU A 8 -9.728 0.897 -2.524 1.00 0.00 C ATOM 0 H LEU A 8 -6.718 3.550 -3.240 1.00 0.00 H new ATOM 0 HA LEU A 8 -9.448 3.519 -3.243 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -7.447 3.060 -0.997 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -9.172 2.962 -0.700 1.00 0.00 H new ATOM 0 HG LEU A 8 -7.623 1.262 -2.666 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -8.092 -0.591 -1.006 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -7.122 0.712 -0.279 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -8.864 0.599 0.069 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -9.656 -0.152 -2.810 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -10.530 1.021 -1.796 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -9.943 1.500 -3.407 1.00 0.00 H new ATOM 132 N ALA A 9 -8.155 6.066 -1.581 1.00 0.00 N ATOM 133 CA ALA A 9 -8.468 7.361 -1.019 1.00 0.00 C ATOM 134 C ALA A 9 -9.361 8.172 -1.937 1.00 0.00 C ATOM 135 O ALA A 9 -10.441 8.611 -1.552 1.00 0.00 O ATOM 136 CB ALA A 9 -7.152 8.095 -0.713 1.00 0.00 C ATOM 0 H ALA A 9 -7.155 5.902 -1.701 1.00 0.00 H new ATOM 0 HA ALA A 9 -9.030 7.225 -0.095 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -7.372 9.074 -0.288 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -6.568 7.513 -0.000 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -6.582 8.219 -1.634 1.00 0.00 H new ATOM 142 N ALA A 10 -8.992 8.260 -3.221 1.00 0.00 N ATOM 143 CA ALA A 10 -9.831 8.785 -4.269 1.00 0.00 C ATOM 144 C ALA A 10 -11.136 8.002 -4.508 1.00 0.00 C ATOM 145 O ALA A 10 -12.223 8.559 -4.620 1.00 0.00 O ATOM 146 CB ALA A 10 -8.980 8.759 -5.556 1.00 0.00 C ATOM 0 H ALA A 10 -8.076 7.957 -3.553 1.00 0.00 H new ATOM 0 HA ALA A 10 -10.153 9.784 -3.975 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -9.567 9.148 -6.388 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -8.093 9.377 -5.418 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -8.678 7.734 -5.772 1.00 0.00 H new ATOM 152 N LYS A 11 -11.089 6.663 -4.580 1.00 0.00 N ATOM 153 CA LYS A 11 -12.271 5.855 -4.825 1.00 0.00 C ATOM 154 C LYS A 11 -13.319 5.822 -3.714 1.00 0.00 C ATOM 155 O LYS A 11 -14.523 5.756 -3.977 1.00 0.00 O ATOM 156 CB LYS A 11 -11.887 4.394 -5.194 1.00 0.00 C ATOM 157 CG LYS A 11 -13.069 3.486 -5.613 1.00 0.00 C ATOM 158 CD LYS A 11 -13.436 2.396 -4.582 1.00 0.00 C ATOM 159 CE LYS A 11 -14.941 2.195 -4.335 1.00 0.00 C ATOM 160 NZ LYS A 11 -15.462 3.239 -3.426 1.00 0.00 N ATOM 0 H LYS A 11 -10.231 6.122 -4.469 1.00 0.00 H new ATOM 0 HA LYS A 11 -12.746 6.369 -5.661 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -11.164 4.421 -6.009 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -11.387 3.940 -4.339 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -13.945 4.110 -5.790 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -12.823 3.005 -6.560 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -13.011 1.449 -4.914 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -12.960 2.644 -3.633 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -15.478 2.229 -5.283 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -15.116 1.209 -3.904 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -16.471 3.068 -3.243 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -14.938 3.210 -2.528 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -15.343 4.174 -3.867 1.00 0.00 H new ATOM 174 N PHE A 12 -12.917 5.793 -2.431 1.00 0.00 N ATOM 175 CA PHE A 12 -13.861 5.773 -1.327 1.00 0.00 C ATOM 176 C PHE A 12 -14.144 7.144 -0.794 1.00 0.00 C ATOM 177 O PHE A 12 -15.196 7.373 -0.205 1.00 0.00 O ATOM 178 CB PHE A 12 -13.375 4.862 -0.166 1.00 0.00 C ATOM 179 CG PHE A 12 -13.886 3.469 -0.376 1.00 0.00 C ATOM 180 CD1 PHE A 12 -15.219 3.166 -0.051 1.00 0.00 C ATOM 181 CD2 PHE A 12 -13.058 2.456 -0.883 1.00 0.00 C ATOM 182 CE1 PHE A 12 -15.721 1.871 -0.235 1.00 0.00 C ATOM 183 CE2 PHE A 12 -13.556 1.158 -1.068 1.00 0.00 C ATOM 184 CZ PHE A 12 -14.889 0.868 -0.748 1.00 0.00 C ATOM 0 H PHE A 12 -11.938 5.783 -2.144 1.00 0.00 H new ATOM 0 HA PHE A 12 -14.785 5.364 -1.737 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -12.286 4.859 -0.124 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -13.730 5.251 0.788 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -15.862 3.938 0.344 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -12.031 2.677 -1.132 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -16.747 1.647 0.018 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -12.913 0.383 -1.457 1.00 0.00 H new ATOM 0 HZ PHE A 12 -15.275 -0.130 -0.897 1.00 0.00 H new ATOM 194 N GLY A 13 -13.269 8.119 -1.064 1.00 0.00 N ATOM 195 CA GLY A 13 -13.617 9.509 -0.906 1.00 0.00 C ATOM 196 C GLY A 13 -14.021 10.093 -2.215 1.00 0.00 C ATOM 197 O GLY A 13 -13.135 10.595 -2.887 1.00 0.00 O ATOM 0 H GLY A 13 -12.317 7.957 -1.393 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -14.432 9.608 -0.189 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -12.768 10.060 -0.501 1.00 0.00 H new ATOM 201 N PRO A 14 -15.263 10.178 -2.677 1.00 0.00 N ATOM 202 CA PRO A 14 -15.591 10.931 -3.887 1.00 0.00 C ATOM 203 C PRO A 14 -15.298 12.410 -3.694 1.00 0.00 C ATOM 204 O PRO A 14 -14.989 13.113 -4.653 1.00 0.00 O ATOM 205 CB PRO A 14 -17.074 10.604 -4.138 1.00 0.00 C ATOM 206 CG PRO A 14 -17.619 10.183 -2.766 1.00 0.00 C ATOM 207 CD PRO A 14 -16.422 9.481 -2.127 1.00 0.00 C ATOM 0 HA PRO A 14 -14.991 10.661 -4.756 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -17.610 11.469 -4.528 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -17.185 9.804 -4.870 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -17.945 11.042 -2.179 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -18.477 9.517 -2.859 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -16.451 9.554 -1.040 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -16.403 8.420 -2.375 1.00 0.00 H new ATOM 215 N LYS A 15 -15.333 12.869 -2.425 1.00 0.00 N ATOM 216 CA LYS A 15 -14.751 14.122 -2.001 1.00 0.00 C ATOM 217 C LYS A 15 -13.243 14.186 -2.252 1.00 0.00 C ATOM 218 O LYS A 15 -12.725 15.164 -2.776 1.00 0.00 O ATOM 219 CB LYS A 15 -14.944 14.383 -0.474 1.00 0.00 C ATOM 220 CG LYS A 15 -16.389 14.407 0.071 1.00 0.00 C ATOM 221 CD LYS A 15 -16.881 13.051 0.621 1.00 0.00 C ATOM 222 CE LYS A 15 -18.175 13.108 1.459 1.00 0.00 C ATOM 223 NZ LYS A 15 -17.959 13.792 2.759 1.00 0.00 N ATOM 0 H LYS A 15 -15.780 12.355 -1.665 1.00 0.00 H new ATOM 0 HA LYS A 15 -15.274 14.872 -2.594 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -14.393 13.616 0.070 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -14.479 15.340 -0.235 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -16.454 15.153 0.863 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -17.060 14.728 -0.725 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -17.041 12.374 -0.218 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -16.090 12.618 1.233 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -18.949 13.631 0.897 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -18.538 12.096 1.637 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -18.837 13.766 3.315 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -17.202 13.309 3.284 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -17.686 14.781 2.590 1.00 0.00 H new ATOM 237 N LEU A 16 -12.502 13.117 -1.909 1.00 0.00 N ATOM 238 CA LEU A 16 -11.078 12.983 -2.140 1.00 0.00 C ATOM 239 C LEU A 16 -10.705 12.809 -3.611 1.00 0.00 C ATOM 240 O LEU A 16 -9.664 13.285 -4.039 1.00 0.00 O ATOM 241 CB LEU A 16 -10.443 11.863 -1.287 1.00 0.00 C ATOM 242 CG LEU A 16 -10.615 12.029 0.241 1.00 0.00 C ATOM 243 CD1 LEU A 16 -10.045 10.819 1.001 1.00 0.00 C ATOM 244 CD2 LEU A 16 -9.956 13.307 0.778 1.00 0.00 C ATOM 0 H LEU A 16 -12.906 12.302 -1.448 1.00 0.00 H new ATOM 0 HA LEU A 16 -10.660 13.937 -1.819 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -10.878 10.909 -1.585 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -9.378 11.813 -1.514 1.00 0.00 H new ATOM 0 HG LEU A 16 -11.689 12.101 0.411 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -10.181 10.965 2.073 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -10.567 9.915 0.689 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -8.982 10.718 0.780 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -10.109 13.370 1.855 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -8.887 13.283 0.564 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -10.403 14.177 0.296 1.00 0.00 H new ATOM 256 N PHE A 17 -11.529 12.153 -4.457 1.00 0.00 N ATOM 257 CA PHE A 17 -11.291 12.079 -5.897 1.00 0.00 C ATOM 258 C PHE A 17 -11.352 13.459 -6.556 1.00 0.00 C ATOM 259 O PHE A 17 -10.531 13.853 -7.385 1.00 0.00 O ATOM 260 CB PHE A 17 -12.314 11.131 -6.610 1.00 0.00 C ATOM 261 CG PHE A 17 -11.752 10.276 -7.726 1.00 0.00 C ATOM 262 CD1 PHE A 17 -10.490 10.487 -8.307 1.00 0.00 C ATOM 263 CD2 PHE A 17 -12.522 9.193 -8.192 1.00 0.00 C ATOM 264 CE1 PHE A 17 -10.005 9.646 -9.313 1.00 0.00 C ATOM 265 CE2 PHE A 17 -12.058 8.367 -9.225 1.00 0.00 C ATOM 266 CZ PHE A 17 -10.798 8.595 -9.788 1.00 0.00 C ATOM 0 H PHE A 17 -12.372 11.665 -4.153 1.00 0.00 H new ATOM 0 HA PHE A 17 -10.287 11.672 -6.014 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -12.755 10.473 -5.861 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -13.123 11.739 -7.016 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -9.883 11.314 -7.970 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -13.486 8.996 -7.746 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -9.019 9.807 -9.723 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -12.673 7.556 -9.586 1.00 0.00 H new ATOM 0 HZ PHE A 17 -10.438 7.963 -10.586 1.00 0.00 H new HETATM 276 N ABA A 18 -12.352 14.255 -6.146 1.00 0.00 N HETATM 277 CA ABA A 18 -12.469 15.650 -6.502 1.00 0.00 C HETATM 278 C ABA A 18 -11.397 16.545 -5.909 1.00 0.00 C HETATM 279 O ABA A 18 -10.992 17.494 -6.570 1.00 0.00 O HETATM 280 CB ABA A 18 -13.877 16.188 -6.151 1.00 0.00 C HETATM 281 CG ABA A 18 -14.854 15.679 -7.185 1.00 0.00 C HETATM 0 HG3 ABA A 18 -14.859 14.589 -7.176 1.00 0.00 H new HETATM 0 HB3 ABA A 18 -13.874 17.278 -6.137 1.00 0.00 H new HETATM 0 HB2 ABA A 18 -14.172 15.857 -5.155 1.00 0.00 H new HETATM 0 HA ABA A 18 -12.316 15.685 -7.581 1.00 0.00 H new ATOM 287 N LEU A 19 -10.924 16.287 -4.671 1.00 0.00 N ATOM 288 CA LEU A 19 -9.932 17.124 -4.016 1.00 0.00 C ATOM 289 C LEU A 19 -8.488 16.677 -4.231 1.00 0.00 C ATOM 290 O LEU A 19 -7.693 17.411 -4.811 1.00 0.00 O ATOM 291 CB LEU A 19 -10.243 17.224 -2.496 1.00 0.00 C ATOM 292 CG LEU A 19 -9.511 18.324 -1.674 1.00 0.00 C ATOM 293 CD1 LEU A 19 -8.054 17.987 -1.308 1.00 0.00 C ATOM 294 CD2 LEU A 19 -9.588 19.715 -2.327 1.00 0.00 C ATOM 0 H LEU A 19 -11.227 15.491 -4.110 1.00 0.00 H new ATOM 0 HA LEU A 19 -10.009 18.104 -4.487 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -11.316 17.381 -2.384 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -10.013 16.259 -2.043 1.00 0.00 H new ATOM 0 HG LEU A 19 -10.069 18.352 -0.738 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -7.623 18.809 -0.736 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -8.031 17.077 -0.709 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -7.475 17.836 -2.219 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -9.059 20.438 -1.706 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -9.128 19.679 -3.314 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -10.632 20.014 -2.424 1.00 0.00 H new ATOM 306 N VAL A 20 -8.105 15.460 -3.789 1.00 0.00 N ATOM 307 CA VAL A 20 -6.727 14.984 -3.695 1.00 0.00 C ATOM 308 C VAL A 20 -6.070 14.845 -5.052 1.00 0.00 C ATOM 309 O VAL A 20 -4.965 15.330 -5.279 1.00 0.00 O ATOM 310 CB VAL A 20 -6.612 13.663 -2.935 1.00 0.00 C ATOM 311 CG1 VAL A 20 -5.151 13.159 -2.895 1.00 0.00 C ATOM 312 CG2 VAL A 20 -7.116 13.888 -1.501 1.00 0.00 C ATOM 0 H VAL A 20 -8.781 14.762 -3.478 1.00 0.00 H new ATOM 0 HA VAL A 20 -6.198 15.752 -3.130 1.00 0.00 H new ATOM 0 HB VAL A 20 -7.210 12.907 -3.445 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -5.106 12.218 -2.347 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -4.792 13.004 -3.912 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -4.524 13.899 -2.397 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -7.043 12.957 -0.939 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -6.508 14.652 -1.017 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -8.155 14.215 -1.528 1.00 0.00 H new ATOM 322 N THR A 21 -6.771 14.233 -6.027 1.00 0.00 N ATOM 323 CA THR A 21 -6.253 14.161 -7.388 1.00 0.00 C ATOM 324 C THR A 21 -6.891 15.219 -8.264 1.00 0.00 C ATOM 325 O THR A 21 -6.677 15.251 -9.475 1.00 0.00 O ATOM 326 CB THR A 21 -6.394 12.814 -8.095 1.00 0.00 C ATOM 327 OG1 THR A 21 -7.751 12.445 -8.299 1.00 0.00 O ATOM 328 CG2 THR A 21 -5.743 11.715 -7.247 1.00 0.00 C ATOM 0 H THR A 21 -7.681 13.792 -5.892 1.00 0.00 H new ATOM 0 HA THR A 21 -5.184 14.326 -7.255 1.00 0.00 H new ATOM 0 HB THR A 21 -5.907 12.919 -9.065 1.00 0.00 H new ATOM 0 HG1 THR A 21 -7.789 11.578 -8.755 1.00 0.00 H new ATOM 0 HG21 THR A 21 -5.845 10.756 -7.754 1.00 0.00 H new ATOM 0 HG22 THR A 21 -4.686 11.941 -7.108 1.00 0.00 H new ATOM 0 HG23 THR A 21 -6.234 11.666 -6.275 1.00 0.00 H new ATOM 336 N LYS A 22 -7.706 16.112 -7.665 1.00 0.00 N ATOM 337 CA LYS A 22 -8.285 17.281 -8.297 1.00 0.00 C ATOM 338 C LYS A 22 -9.051 17.012 -9.604 1.00 0.00 C ATOM 339 O LYS A 22 -8.816 17.671 -10.618 1.00 0.00 O ATOM 340 CB LYS A 22 -7.181 18.373 -8.475 1.00 0.00 C ATOM 341 CG LYS A 22 -7.612 19.857 -8.331 1.00 0.00 C ATOM 342 CD LYS A 22 -8.507 20.497 -9.419 1.00 0.00 C ATOM 343 CE LYS A 22 -7.829 20.905 -10.742 1.00 0.00 C ATOM 344 NZ LYS A 22 -7.352 19.725 -11.493 1.00 0.00 N ATOM 0 H LYS A 22 -7.980 16.020 -6.687 1.00 0.00 H new ATOM 0 HA LYS A 22 -9.062 17.642 -7.623 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -6.395 18.179 -7.745 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -6.738 18.246 -9.463 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -8.134 19.955 -7.379 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -6.704 20.456 -8.260 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -9.308 19.795 -9.653 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -8.975 21.384 -8.992 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -8.534 21.467 -11.355 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -6.989 21.568 -10.532 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -7.489 19.883 -12.512 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -6.341 19.575 -11.299 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -7.889 18.885 -11.198 1.00 0.00 H new ATOM 358 N LYS A 23 -9.981 16.030 -9.657 1.00 0.00 N ATOM 359 CA LYS A 23 -10.631 15.700 -10.926 1.00 0.00 C ATOM 360 C LYS A 23 -12.110 16.043 -10.983 1.00 0.00 C ATOM 361 O LYS A 23 -12.827 15.597 -11.884 1.00 0.00 O ATOM 362 CB LYS A 23 -10.382 14.241 -11.377 1.00 0.00 C ATOM 363 CG LYS A 23 -11.183 13.148 -10.651 1.00 0.00 C ATOM 364 CD LYS A 23 -11.564 11.967 -11.568 1.00 0.00 C ATOM 365 CE LYS A 23 -12.908 12.088 -12.311 1.00 0.00 C ATOM 366 NZ LYS A 23 -12.936 13.224 -13.262 1.00 0.00 N ATOM 0 H LYS A 23 -10.284 15.474 -8.858 1.00 0.00 H new ATOM 0 HA LYS A 23 -10.139 16.356 -11.644 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -10.601 14.172 -12.443 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -9.321 14.023 -11.255 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -10.597 12.774 -9.811 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -12.091 13.586 -10.236 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -10.774 11.839 -12.308 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -11.586 11.059 -10.965 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -13.104 11.162 -12.852 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -13.711 12.209 -11.584 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -13.822 13.199 -13.807 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -12.879 14.119 -12.735 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -12.127 13.152 -13.912 1.00 0.00 H new HETATM 380 N ABA A 24 -12.597 16.874 -10.042 1.00 0.00 N HETATM 381 CA ABA A 24 -13.875 17.556 -10.161 1.00 0.00 C HETATM 382 C ABA A 24 -13.611 18.970 -10.665 1.00 0.00 C HETATM 383 O ABA A 24 -12.461 19.359 -10.887 1.00 0.00 O HETATM 384 CB ABA A 24 -14.641 17.648 -8.805 1.00 0.00 C HETATM 385 CG ABA A 24 -15.150 16.297 -8.345 1.00 0.00 C HETATM 0 HG2 ABA A 24 -15.831 15.891 -9.093 1.00 0.00 H new HETATM 0 HB3 ABA A 24 -15.481 18.335 -8.909 1.00 0.00 H new HETATM 0 HB2 ABA A 24 -13.981 18.065 -8.044 1.00 0.00 H new HETATM 0 HA ABA A 24 -14.497 16.983 -10.848 1.00 0.00 H new TER 391 ABA A 24