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+ 137:sc= 0.16 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -149:sc= 0.879 (180deg=0.473) USER MOD Single : A 15 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0316) USER MOD Single : A 21 THR OG1 : rot 159:sc= 0.737 USER MOD Single : A 22 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00198) USER MOD Single : A 23 LYS NZ :NH3+ 171:sc=-0.000874 (180deg=-0.0937) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 1.523 3.651 -8.648 1.00 0.00 N ATOM 2 CA PHE A 1 2.390 3.749 -7.507 1.00 0.00 C ATOM 3 C PHE A 1 1.549 3.601 -6.263 1.00 0.00 C ATOM 4 O PHE A 1 0.333 3.786 -6.306 1.00 0.00 O ATOM 5 CB PHE A 1 3.189 5.085 -7.544 1.00 0.00 C ATOM 6 CG PHE A 1 4.222 5.156 -6.453 1.00 0.00 C ATOM 7 CD1 PHE A 1 4.020 5.983 -5.336 1.00 0.00 C ATOM 8 CD2 PHE A 1 5.353 4.326 -6.494 1.00 0.00 C ATOM 9 CE1 PHE A 1 4.926 5.972 -4.268 1.00 0.00 C ATOM 10 CE2 PHE A 1 6.265 4.315 -5.430 1.00 0.00 C ATOM 11 CZ PHE A 1 6.049 5.136 -4.316 1.00 0.00 C ATOM 0 H1 PHE A 1 1.782 4.379 -9.344 1.00 0.00 H new ATOM 0 H2 PHE A 1 1.621 2.710 -9.079 1.00 0.00 H new ATOM 0 H3 PHE A 1 0.537 3.793 -8.348 1.00 0.00 H new ATOM 0 HA PHE A 1 3.135 2.953 -7.514 1.00 0.00 H new ATOM 0 HB2 PHE A 1 3.678 5.188 -8.513 1.00 0.00 H new ATOM 0 HB3 PHE A 1 2.499 5.923 -7.444 1.00 0.00 H new ATOM 0 HD1 PHE A 1 3.158 6.633 -5.300 1.00 0.00 H new ATOM 0 HD2 PHE A 1 5.522 3.691 -7.351 1.00 0.00 H new ATOM 0 HE1 PHE A 1 4.759 6.606 -3.410 1.00 0.00 H new ATOM 0 HE2 PHE A 1 7.133 3.674 -5.469 1.00 0.00 H new ATOM 0 HZ PHE A 1 6.749 5.125 -3.493 1.00 0.00 H new ATOM 21 N LEU A 2 2.213 3.233 -5.139 1.00 0.00 N ATOM 22 CA LEU A 2 1.615 2.810 -3.885 1.00 0.00 C ATOM 23 C LEU A 2 0.931 1.448 -4.059 1.00 0.00 C ATOM 24 O LEU A 2 0.832 0.944 -5.179 1.00 0.00 O ATOM 25 CB LEU A 2 0.679 3.936 -3.327 1.00 0.00 C ATOM 26 CG LEU A 2 0.425 4.001 -1.807 1.00 0.00 C ATOM 27 CD1 LEU A 2 1.711 4.243 -1.004 1.00 0.00 C ATOM 28 CD2 LEU A 2 -0.581 5.117 -1.486 1.00 0.00 C ATOM 0 H LEU A 2 3.232 3.229 -5.099 1.00 0.00 H new ATOM 0 HA LEU A 2 2.385 2.661 -3.128 1.00 0.00 H new ATOM 0 HB2 LEU A 2 1.096 4.895 -3.634 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -0.288 3.837 -3.820 1.00 0.00 H new ATOM 0 HG LEU A 2 0.024 3.030 -1.515 1.00 0.00 H new ATOM 0 HD11 LEU A 2 1.474 4.280 0.059 1.00 0.00 H new ATOM 0 HD12 LEU A 2 2.415 3.432 -1.191 1.00 0.00 H new ATOM 0 HD13 LEU A 2 2.158 5.189 -1.309 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -0.753 5.154 -0.410 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -0.182 6.074 -1.823 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -1.523 4.916 -1.997 1.00 0.00 H new ATOM 40 N PRO A 3 0.456 0.746 -3.048 1.00 0.00 N ATOM 41 CA PRO A 3 -0.626 -0.199 -3.246 1.00 0.00 C ATOM 42 C PRO A 3 -1.951 0.520 -3.460 1.00 0.00 C ATOM 43 O PRO A 3 -2.007 1.743 -3.560 1.00 0.00 O ATOM 44 CB PRO A 3 -0.609 -1.045 -1.953 1.00 0.00 C ATOM 45 CG PRO A 3 0.095 -0.162 -0.920 1.00 0.00 C ATOM 46 CD PRO A 3 1.137 0.555 -1.768 1.00 0.00 C ATOM 0 HA PRO A 3 -0.505 -0.816 -4.137 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -1.619 -1.300 -1.633 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -0.075 -1.984 -2.101 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -0.594 0.536 -0.444 1.00 0.00 H new ATOM 0 HG3 PRO A 3 0.552 -0.751 -0.125 1.00 0.00 H new ATOM 0 HD2 PRO A 3 1.432 1.506 -1.324 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.043 -0.040 -1.880 1.00 0.00 H new ATOM 54 N ILE A 4 -3.057 -0.243 -3.461 1.00 0.00 N ATOM 55 CA ILE A 4 -4.416 0.181 -3.758 1.00 0.00 C ATOM 56 C ILE A 4 -4.915 1.405 -3.021 1.00 0.00 C ATOM 57 O ILE A 4 -5.794 2.099 -3.511 1.00 0.00 O ATOM 58 CB ILE A 4 -5.423 -0.967 -3.609 1.00 0.00 C ATOM 59 CG1 ILE A 4 -5.441 -1.579 -2.185 1.00 0.00 C ATOM 60 CG2 ILE A 4 -5.108 -2.024 -4.693 1.00 0.00 C ATOM 61 CD1 ILE A 4 -6.537 -2.634 -1.990 1.00 0.00 C ATOM 0 H ILE A 4 -3.011 -1.237 -3.238 1.00 0.00 H new ATOM 0 HA ILE A 4 -4.348 0.487 -4.802 1.00 0.00 H new ATOM 0 HB ILE A 4 -6.430 -0.575 -3.752 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -4.471 -2.031 -1.980 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -5.581 -0.781 -1.456 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -5.811 -2.853 -4.609 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -5.198 -1.571 -5.680 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -4.092 -2.395 -4.555 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -6.493 -3.021 -0.972 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -7.513 -2.181 -2.164 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -6.385 -3.451 -2.695 1.00 0.00 H new ATOM 73 N LEU A 5 -4.411 1.672 -1.804 1.00 0.00 N ATOM 74 CA LEU A 5 -4.649 2.840 -0.972 1.00 0.00 C ATOM 75 C LEU A 5 -4.875 4.181 -1.672 1.00 0.00 C ATOM 76 O LEU A 5 -5.809 4.903 -1.333 1.00 0.00 O ATOM 77 CB LEU A 5 -3.499 2.969 0.057 1.00 0.00 C ATOM 78 CG LEU A 5 -3.179 1.675 0.845 1.00 0.00 C ATOM 79 CD1 LEU A 5 -2.017 1.924 1.818 1.00 0.00 C ATOM 80 CD2 LEU A 5 -4.389 1.122 1.615 1.00 0.00 C ATOM 0 H LEU A 5 -3.776 1.016 -1.349 1.00 0.00 H new ATOM 0 HA LEU A 5 -5.614 2.641 -0.507 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -2.598 3.291 -0.466 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -3.753 3.756 0.767 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.899 0.923 0.107 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -1.800 1.008 2.367 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -1.133 2.230 1.258 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -2.292 2.711 2.520 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -4.099 0.215 2.146 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -4.736 1.867 2.331 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -5.192 0.891 0.914 1.00 0.00 H new ATOM 92 N ALA A 6 -4.071 4.534 -2.698 1.00 0.00 N ATOM 93 CA ALA A 6 -4.281 5.730 -3.502 1.00 0.00 C ATOM 94 C ALA A 6 -5.616 5.722 -4.258 1.00 0.00 C ATOM 95 O ALA A 6 -6.386 6.683 -4.263 1.00 0.00 O ATOM 96 CB ALA A 6 -3.130 5.838 -4.523 1.00 0.00 C ATOM 0 H ALA A 6 -3.259 3.987 -2.983 1.00 0.00 H new ATOM 0 HA ALA A 6 -4.304 6.582 -2.823 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -3.269 6.729 -5.136 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -2.180 5.907 -3.994 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -3.127 4.955 -5.162 1.00 0.00 H new ATOM 102 N SER A 7 -5.954 4.582 -4.881 1.00 0.00 N ATOM 103 CA SER A 7 -7.234 4.327 -5.512 1.00 0.00 C ATOM 104 C SER A 7 -8.375 4.159 -4.524 1.00 0.00 C ATOM 105 O SER A 7 -9.526 4.469 -4.814 1.00 0.00 O ATOM 106 CB SER A 7 -7.226 3.024 -6.356 1.00 0.00 C ATOM 107 OG SER A 7 -6.127 3.006 -7.265 1.00 0.00 O ATOM 0 H SER A 7 -5.313 3.792 -4.955 1.00 0.00 H new ATOM 0 HA SER A 7 -7.390 5.211 -6.131 1.00 0.00 H new ATOM 0 HB2 SER A 7 -7.169 2.159 -5.695 1.00 0.00 H new ATOM 0 HB3 SER A 7 -8.161 2.940 -6.910 1.00 0.00 H new ATOM 0 HG SER A 7 -6.144 2.174 -7.783 1.00 0.00 H new ATOM 113 N LEU A 8 -8.114 3.643 -3.312 1.00 0.00 N ATOM 114 CA LEU A 8 -9.096 3.624 -2.245 1.00 0.00 C ATOM 115 C LEU A 8 -9.454 4.997 -1.730 1.00 0.00 C ATOM 116 O LEU A 8 -10.629 5.290 -1.516 1.00 0.00 O ATOM 117 CB LEU A 8 -8.698 2.716 -1.056 1.00 0.00 C ATOM 118 CG LEU A 8 -8.639 1.208 -1.385 1.00 0.00 C ATOM 119 CD1 LEU A 8 -8.186 0.426 -0.145 1.00 0.00 C ATOM 120 CD2 LEU A 8 -9.988 0.650 -1.869 1.00 0.00 C ATOM 0 H LEU A 8 -7.216 3.232 -3.057 1.00 0.00 H new ATOM 0 HA LEU A 8 -9.980 3.198 -2.719 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -7.722 3.032 -0.687 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -9.410 2.869 -0.245 1.00 0.00 H new ATOM 0 HG LEU A 8 -7.924 1.088 -2.199 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -8.145 -0.638 -0.380 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -7.197 0.768 0.160 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -8.893 0.591 0.668 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -9.885 -0.413 -2.085 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -10.740 0.792 -1.093 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -10.296 1.176 -2.773 1.00 0.00 H new ATOM 132 N ALA A 9 -8.457 5.893 -1.591 1.00 0.00 N ATOM 133 CA ALA A 9 -8.668 7.298 -1.319 1.00 0.00 C ATOM 134 C ALA A 9 -9.510 7.948 -2.399 1.00 0.00 C ATOM 135 O ALA A 9 -10.471 8.651 -2.113 1.00 0.00 O ATOM 136 CB ALA A 9 -7.311 8.016 -1.190 1.00 0.00 C ATOM 0 H ALA A 9 -7.472 5.640 -1.669 1.00 0.00 H new ATOM 0 HA ALA A 9 -9.211 7.386 -0.378 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -7.477 9.074 -0.985 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -6.741 7.573 -0.373 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -6.753 7.910 -2.120 1.00 0.00 H new ATOM 142 N ALA A 10 -9.224 7.640 -3.674 1.00 0.00 N ATOM 143 CA ALA A 10 -10.033 8.054 -4.795 1.00 0.00 C ATOM 144 C ALA A 10 -11.483 7.565 -4.792 1.00 0.00 C ATOM 145 O ALA A 10 -12.425 8.308 -5.049 1.00 0.00 O ATOM 146 CB ALA A 10 -9.389 7.476 -6.069 1.00 0.00 C ATOM 0 H ALA A 10 -8.409 7.088 -3.942 1.00 0.00 H new ATOM 0 HA ALA A 10 -10.068 9.142 -4.741 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -9.976 7.770 -6.939 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -8.374 7.860 -6.170 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -9.361 6.388 -6.001 1.00 0.00 H new ATOM 152 N LYS A 11 -11.698 6.269 -4.522 1.00 0.00 N ATOM 153 CA LYS A 11 -13.011 5.671 -4.582 1.00 0.00 C ATOM 154 C LYS A 11 -13.883 5.936 -3.371 1.00 0.00 C ATOM 155 O LYS A 11 -15.079 6.199 -3.487 1.00 0.00 O ATOM 156 CB LYS A 11 -12.858 4.134 -4.798 1.00 0.00 C ATOM 157 CG LYS A 11 -14.171 3.329 -4.939 1.00 0.00 C ATOM 158 CD LYS A 11 -14.697 2.763 -3.604 1.00 0.00 C ATOM 159 CE LYS A 11 -16.126 2.221 -3.671 1.00 0.00 C ATOM 160 NZ LYS A 11 -16.637 2.026 -2.296 1.00 0.00 N ATOM 0 H LYS A 11 -10.958 5.619 -4.258 1.00 0.00 H new ATOM 0 HA LYS A 11 -13.526 6.143 -5.419 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -12.259 3.972 -5.694 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -12.294 3.725 -3.960 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -14.935 3.971 -5.378 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -14.009 2.505 -5.634 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -14.033 1.964 -3.274 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -14.653 3.547 -2.848 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -16.766 2.916 -4.215 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -16.145 1.277 -4.216 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -17.308 1.231 -2.284 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -15.843 1.818 -1.657 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -17.120 2.891 -1.979 1.00 0.00 H new ATOM 174 N PHE A 12 -13.330 5.824 -2.147 1.00 0.00 N ATOM 175 CA PHE A 12 -14.109 6.030 -0.939 1.00 0.00 C ATOM 176 C PHE A 12 -14.157 7.483 -0.566 1.00 0.00 C ATOM 177 O PHE A 12 -15.059 7.942 0.133 1.00 0.00 O ATOM 178 CB PHE A 12 -13.551 5.214 0.256 1.00 0.00 C ATOM 179 CG PHE A 12 -14.055 3.797 0.215 1.00 0.00 C ATOM 180 CD1 PHE A 12 -15.291 3.483 0.808 1.00 0.00 C ATOM 181 CD2 PHE A 12 -13.286 2.762 -0.340 1.00 0.00 C ATOM 182 CE1 PHE A 12 -15.736 2.156 0.876 1.00 0.00 C ATOM 183 CE2 PHE A 12 -13.731 1.433 -0.284 1.00 0.00 C ATOM 184 CZ PHE A 12 -14.953 1.129 0.332 1.00 0.00 C ATOM 0 H PHE A 12 -12.350 5.593 -1.983 1.00 0.00 H new ATOM 0 HA PHE A 12 -15.118 5.680 -1.157 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -12.461 5.218 0.228 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -13.848 5.684 1.194 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -15.904 4.273 1.215 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -12.343 2.991 -0.814 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -16.680 1.925 1.347 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -13.132 0.644 -0.715 1.00 0.00 H new ATOM 0 HZ PHE A 12 -15.291 0.105 0.387 1.00 0.00 H new ATOM 194 N GLY A 13 -13.224 8.263 -1.115 1.00 0.00 N ATOM 195 CA GLY A 13 -13.330 9.694 -1.162 1.00 0.00 C ATOM 196 C GLY A 13 -13.627 10.147 -2.555 1.00 0.00 C ATOM 197 O GLY A 13 -12.692 10.574 -3.219 1.00 0.00 O ATOM 0 H GLY A 13 -12.371 7.900 -1.540 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -14.118 10.029 -0.488 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -12.400 10.146 -0.816 1.00 0.00 H new ATOM 201 N PRO A 14 -14.857 10.207 -3.064 1.00 0.00 N ATOM 202 CA PRO A 14 -15.162 11.016 -4.239 1.00 0.00 C ATOM 203 C PRO A 14 -14.893 12.476 -3.931 1.00 0.00 C ATOM 204 O PRO A 14 -14.527 13.235 -4.818 1.00 0.00 O ATOM 205 CB PRO A 14 -16.637 10.708 -4.542 1.00 0.00 C ATOM 206 CG PRO A 14 -17.223 10.272 -3.194 1.00 0.00 C ATOM 207 CD PRO A 14 -16.051 9.554 -2.522 1.00 0.00 C ATOM 0 HA PRO A 14 -14.546 10.793 -5.110 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -17.153 11.584 -4.934 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -16.733 9.921 -5.290 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -17.563 11.125 -2.607 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -18.081 9.611 -3.322 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -16.097 9.650 -1.437 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -16.057 8.488 -2.749 1.00 0.00 H new ATOM 215 N LYS A 15 -15.007 12.858 -2.639 1.00 0.00 N ATOM 216 CA LYS A 15 -14.483 14.100 -2.118 1.00 0.00 C ATOM 217 C LYS A 15 -12.966 14.210 -2.287 1.00 0.00 C ATOM 218 O LYS A 15 -12.446 15.229 -2.726 1.00 0.00 O ATOM 219 CB LYS A 15 -14.753 14.282 -0.592 1.00 0.00 C ATOM 220 CG LYS A 15 -16.213 14.151 -0.112 1.00 0.00 C ATOM 221 CD LYS A 15 -16.560 12.744 0.418 1.00 0.00 C ATOM 222 CE LYS A 15 -17.851 12.658 1.254 1.00 0.00 C ATOM 223 NZ LYS A 15 -17.694 13.341 2.563 1.00 0.00 N ATOM 0 H LYS A 15 -15.476 12.290 -1.934 1.00 0.00 H new ATOM 0 HA LYS A 15 -15.002 14.865 -2.696 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -14.154 13.548 -0.053 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -14.389 15.267 -0.300 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -16.396 14.883 0.675 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -16.882 14.396 -0.937 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -16.650 12.066 -0.430 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -15.728 12.387 1.025 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -18.675 13.111 0.702 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -18.112 11.612 1.416 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -18.542 13.179 3.143 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -16.860 12.961 3.055 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -17.570 14.362 2.409 1.00 0.00 H new ATOM 237 N LEU A 16 -12.219 13.137 -1.954 1.00 0.00 N ATOM 238 CA LEU A 16 -10.779 13.078 -2.091 1.00 0.00 C ATOM 239 C LEU A 16 -10.299 13.047 -3.531 1.00 0.00 C ATOM 240 O LEU A 16 -9.353 13.740 -3.870 1.00 0.00 O ATOM 241 CB LEU A 16 -10.135 11.912 -1.314 1.00 0.00 C ATOM 242 CG LEU A 16 -10.371 11.938 0.210 1.00 0.00 C ATOM 243 CD1 LEU A 16 -9.821 10.650 0.841 1.00 0.00 C ATOM 244 CD2 LEU A 16 -9.729 13.165 0.876 1.00 0.00 C ATOM 0 H LEU A 16 -12.623 12.280 -1.577 1.00 0.00 H new ATOM 0 HA LEU A 16 -10.447 14.015 -1.645 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -10.521 10.973 -1.711 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -9.061 11.919 -1.501 1.00 0.00 H new ATOM 0 HG LEU A 16 -11.446 12.004 0.377 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -9.989 10.672 1.918 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -10.331 9.788 0.411 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -8.752 10.575 0.642 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -9.922 13.139 1.948 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -8.653 13.153 0.700 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -10.156 14.074 0.452 1.00 0.00 H new ATOM 256 N PHE A 17 -10.923 12.287 -4.449 1.00 0.00 N ATOM 257 CA PHE A 17 -10.530 12.319 -5.852 1.00 0.00 C ATOM 258 C PHE A 17 -10.824 13.646 -6.536 1.00 0.00 C ATOM 259 O PHE A 17 -10.056 14.115 -7.375 1.00 0.00 O ATOM 260 CB PHE A 17 -11.127 11.142 -6.673 1.00 0.00 C ATOM 261 CG PHE A 17 -10.140 10.522 -7.646 1.00 0.00 C ATOM 262 CD1 PHE A 17 -10.588 10.041 -8.889 1.00 0.00 C ATOM 263 CD2 PHE A 17 -8.801 10.271 -7.284 1.00 0.00 C ATOM 264 CE1 PHE A 17 -9.729 9.328 -9.739 1.00 0.00 C ATOM 265 CE2 PHE A 17 -7.934 9.574 -8.139 1.00 0.00 C ATOM 266 CZ PHE A 17 -8.398 9.108 -9.371 1.00 0.00 C ATOM 0 H PHE A 17 -11.693 11.652 -4.239 1.00 0.00 H new ATOM 0 HA PHE A 17 -9.447 12.200 -5.833 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -11.481 10.373 -5.986 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -11.996 11.499 -7.226 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -11.608 10.223 -9.194 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -8.435 10.622 -6.330 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -10.097 8.948 -10.681 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -6.910 9.398 -7.845 1.00 0.00 H new ATOM 0 HZ PHE A 17 -7.732 8.580 -10.037 1.00 0.00 H new HETATM 276 N ABA A 18 -11.939 14.310 -6.176 1.00 0.00 N HETATM 277 CA ABA A 18 -12.186 15.691 -6.554 1.00 0.00 C HETATM 278 C ABA A 18 -11.198 16.685 -5.959 1.00 0.00 C HETATM 279 O ABA A 18 -10.778 17.607 -6.651 1.00 0.00 O HETATM 280 CB ABA A 18 -13.631 16.136 -6.206 1.00 0.00 C HETATM 281 CG ABA A 18 -14.603 15.506 -7.175 1.00 0.00 C HETATM 0 HG3 ABA A 18 -14.533 14.420 -7.107 1.00 0.00 H new HETATM 0 HB3 ABA A 18 -13.709 17.222 -6.252 1.00 0.00 H new HETATM 0 HB2 ABA A 18 -13.877 15.842 -5.186 1.00 0.00 H new HETATM 0 HA ABA A 18 -12.047 15.704 -7.635 1.00 0.00 H new ATOM 287 N LEU A 19 -10.801 16.541 -4.678 1.00 0.00 N ATOM 288 CA LEU A 19 -9.885 17.481 -4.058 1.00 0.00 C ATOM 289 C LEU A 19 -8.406 17.185 -4.296 1.00 0.00 C ATOM 290 O LEU A 19 -7.682 18.005 -4.855 1.00 0.00 O ATOM 291 CB LEU A 19 -10.136 17.553 -2.531 1.00 0.00 C ATOM 292 CG LEU A 19 -9.243 18.553 -1.757 1.00 0.00 C ATOM 293 CD1 LEU A 19 -9.390 19.997 -2.267 1.00 0.00 C ATOM 294 CD2 LEU A 19 -9.551 18.489 -0.255 1.00 0.00 C ATOM 0 H LEU A 19 -11.106 15.783 -4.068 1.00 0.00 H new ATOM 0 HA LEU A 19 -10.096 18.435 -4.541 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -11.180 17.819 -2.364 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -9.989 16.559 -2.109 1.00 0.00 H new ATOM 0 HG LEU A 19 -8.209 18.256 -1.931 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -8.741 20.655 -1.689 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -9.107 20.042 -3.319 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -10.425 20.319 -2.155 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -8.916 19.197 0.277 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -10.598 18.743 -0.087 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -9.359 17.481 0.113 1.00 0.00 H new ATOM 306 N VAL A 20 -7.919 15.997 -3.885 1.00 0.00 N ATOM 307 CA VAL A 20 -6.515 15.610 -3.904 1.00 0.00 C ATOM 308 C VAL A 20 -6.013 15.399 -5.318 1.00 0.00 C ATOM 309 O VAL A 20 -4.971 15.910 -5.720 1.00 0.00 O ATOM 310 CB VAL A 20 -6.254 14.342 -3.087 1.00 0.00 C ATOM 311 CG1 VAL A 20 -4.756 13.963 -3.110 1.00 0.00 C ATOM 312 CG2 VAL A 20 -6.712 14.579 -1.634 1.00 0.00 C ATOM 0 H VAL A 20 -8.524 15.262 -3.519 1.00 0.00 H new ATOM 0 HA VAL A 20 -5.970 16.437 -3.449 1.00 0.00 H new ATOM 0 HB VAL A 20 -6.815 13.518 -3.527 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -4.600 13.059 -2.522 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -4.441 13.785 -4.138 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -4.168 14.777 -2.686 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -6.530 13.681 -1.044 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -6.154 15.412 -1.208 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -7.777 14.812 -1.622 1.00 0.00 H new ATOM 322 N THR A 21 -6.785 14.660 -6.133 1.00 0.00 N ATOM 323 CA THR A 21 -6.333 14.256 -7.461 1.00 0.00 C ATOM 324 C THR A 21 -6.986 15.108 -8.536 1.00 0.00 C ATOM 325 O THR A 21 -6.747 14.952 -9.732 1.00 0.00 O ATOM 326 CB THR A 21 -6.594 12.790 -7.759 1.00 0.00 C ATOM 327 OG1 THR A 21 -6.251 12.005 -6.625 1.00 0.00 O ATOM 328 CG2 THR A 21 -5.704 12.265 -8.896 1.00 0.00 C ATOM 0 H THR A 21 -7.721 14.335 -5.890 1.00 0.00 H new ATOM 0 HA THR A 21 -5.254 14.407 -7.468 1.00 0.00 H new ATOM 0 HB THR A 21 -7.647 12.714 -8.029 1.00 0.00 H new ATOM 0 HG1 THR A 21 -6.716 11.143 -6.671 1.00 0.00 H new ATOM 0 HG21 THR A 21 -5.925 11.213 -9.075 1.00 0.00 H new ATOM 0 HG22 THR A 21 -5.899 12.836 -9.804 1.00 0.00 H new ATOM 0 HG23 THR A 21 -4.656 12.373 -8.617 1.00 0.00 H new ATOM 336 N LYS A 22 -7.832 16.071 -8.120 1.00 0.00 N ATOM 337 CA LYS A 22 -8.476 17.059 -8.965 1.00 0.00 C ATOM 338 C LYS A 22 -9.250 16.491 -10.158 1.00 0.00 C ATOM 339 O LYS A 22 -9.066 16.887 -11.308 1.00 0.00 O ATOM 340 CB LYS A 22 -7.460 18.167 -9.391 1.00 0.00 C ATOM 341 CG LYS A 22 -7.999 19.617 -9.439 1.00 0.00 C ATOM 342 CD LYS A 22 -9.031 19.953 -10.540 1.00 0.00 C ATOM 343 CE LYS A 22 -8.544 19.878 -11.998 1.00 0.00 C ATOM 344 NZ LYS A 22 -7.472 20.864 -12.248 1.00 0.00 N ATOM 0 H LYS A 22 -8.087 16.174 -7.138 1.00 0.00 H new ATOM 0 HA LYS A 22 -9.252 17.511 -8.347 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -6.616 18.139 -8.702 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.073 17.914 -10.378 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -8.451 19.841 -8.473 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -7.149 20.289 -9.557 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -9.877 19.275 -10.430 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -9.404 20.961 -10.359 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -8.177 18.874 -12.212 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -9.379 20.063 -12.674 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -7.172 20.806 -13.242 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -7.827 21.821 -12.049 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -6.661 20.660 -11.629 1.00 0.00 H new ATOM 358 N LYS A 23 -10.154 15.523 -9.926 1.00 0.00 N ATOM 359 CA LYS A 23 -10.943 14.942 -11.000 1.00 0.00 C ATOM 360 C LYS A 23 -12.389 15.403 -10.977 1.00 0.00 C ATOM 361 O LYS A 23 -13.239 14.850 -11.666 1.00 0.00 O ATOM 362 CB LYS A 23 -10.828 13.400 -11.029 1.00 0.00 C ATOM 363 CG LYS A 23 -9.383 12.942 -11.313 1.00 0.00 C ATOM 364 CD LYS A 23 -9.287 11.718 -12.245 1.00 0.00 C ATOM 365 CE LYS A 23 -9.668 11.952 -13.716 1.00 0.00 C ATOM 366 NZ LYS A 23 -8.755 12.935 -14.341 1.00 0.00 N ATOM 0 H LYS A 23 -10.348 15.135 -9.003 1.00 0.00 H new ATOM 0 HA LYS A 23 -10.518 15.314 -11.932 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -11.158 12.992 -10.074 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -11.494 13.000 -11.793 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -8.831 13.770 -11.758 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -8.895 12.706 -10.368 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -8.265 11.342 -12.212 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -9.929 10.933 -11.846 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -9.626 11.010 -14.262 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -10.695 12.311 -13.778 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -8.928 12.967 -15.366 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -8.925 13.876 -13.931 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -7.769 12.654 -14.165 1.00 0.00 H new HETATM 380 N ABA A 24 -12.681 16.477 -10.223 1.00 0.00 N HETATM 381 CA ABA A 24 -13.935 17.200 -10.307 1.00 0.00 C HETATM 382 C ABA A 24 -13.652 18.568 -10.903 1.00 0.00 C HETATM 383 O ABA A 24 -12.497 18.995 -11.005 1.00 0.00 O HETATM 384 CB ABA A 24 -14.609 17.382 -8.916 1.00 0.00 C HETATM 385 CG ABA A 24 -15.016 16.045 -8.340 1.00 0.00 C HETATM 0 HG2 ABA A 24 -15.723 15.559 -9.013 1.00 0.00 H new HETATM 0 HB3 ABA A 24 -15.485 18.024 -9.012 1.00 0.00 H new HETATM 0 HB2 ABA A 24 -13.920 17.882 -8.235 1.00 0.00 H new HETATM 0 HA ABA A 24 -14.621 16.624 -10.928 1.00 0.00 H new TER 391 ABA A 24