USER MOD reduce.3.24.130724 H: found=0, std=0, add=94, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 99 hydrogens (8 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 11 SET HG : A 11 SET OG : A 11 SET CB :(short bond) USER MOD NoAdj-H: A 11 SET HB3 : A 11 SET CB : A 12 THR N :(H bumps) USER MOD NoAdj-H: A 11 SET HB2 : A 11 SET CB : A 12 THR N :(H bumps) USER MOD NoAdj-H: A 11 SET HA : A 11 SET CA : A 11 SET N :(H bumps) USER MOD NoAdj-H: A 11 SET H2 : A 11 SET NT : A 5 ASP CG :(H bumps) USER MOD NoAdj-H: A 11 SET H2 : A 11 SET N : A 10 ILE C :(H bumps) USER MOD NoAdj-H: A 11 SET H : A 11 SET N : A 10 ILE C :(H bumps) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 51:sc= 0.128 USER MOD Single : A 13 THR OG1 : rot 50:sc= 0.173 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -4.755 -3.175 5.060 1.00 0.00 C HETATM 2 O ACE A 1 -5.789 -3.727 5.440 1.00 0.00 O HETATM 3 CH3 ACE A 1 -4.774 -2.231 3.863 1.00 0.00 C HETATM 0 H1 ACE A 1 -4.440 -1.241 4.175 1.00 0.00 H new HETATM 0 H2 ACE A 1 -4.108 -2.612 3.089 1.00 0.00 H new HETATM 0 H3 ACE A 1 -5.788 -2.164 3.468 1.00 0.00 H new ATOM 7 N ILE A 2 -3.556 -3.351 5.631 1.00 0.00 N ATOM 8 CA ILE A 2 -3.335 -4.231 6.818 1.00 0.00 C ATOM 9 C ILE A 2 -2.177 -3.623 7.672 1.00 0.00 C ATOM 10 O ILE A 2 -2.438 -2.987 8.697 1.00 0.00 O ATOM 11 CB ILE A 2 -3.261 -5.765 6.459 1.00 0.00 C ATOM 12 CG1 ILE A 2 -3.254 -6.642 7.745 1.00 0.00 C ATOM 13 CG2 ILE A 2 -2.122 -6.171 5.483 1.00 0.00 C ATOM 14 CD1 ILE A 2 -3.404 -8.153 7.520 1.00 0.00 C ATOM 0 H ILE A 2 -2.707 -2.896 5.296 1.00 0.00 H new ATOM 0 HA ILE A 2 -4.210 -4.239 7.468 1.00 0.00 H new ATOM 0 HB ILE A 2 -4.174 -5.961 5.896 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -2.321 -6.464 8.279 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -4.063 -6.308 8.395 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -2.162 -7.245 5.304 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -2.246 -5.641 4.539 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -1.158 -5.912 5.921 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -3.386 -8.667 8.481 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -4.351 -8.354 7.018 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -2.582 -8.512 6.901 1.00 0.00 H new ATOM 26 N TRP A 3 -0.917 -3.809 7.240 1.00 0.00 N ATOM 27 CA TRP A 3 0.298 -3.288 7.935 1.00 0.00 C ATOM 28 C TRP A 3 0.412 -1.734 8.086 1.00 0.00 C ATOM 29 O TRP A 3 0.724 -1.256 9.180 1.00 0.00 O ATOM 30 CB TRP A 3 1.572 -3.940 7.317 1.00 0.00 C ATOM 31 CG TRP A 3 1.888 -3.670 5.830 1.00 0.00 C ATOM 32 CD1 TRP A 3 1.356 -4.379 4.729 1.00 0.00 C ATOM 33 CD2 TRP A 3 2.759 -2.743 5.281 1.00 0.00 C ATOM 34 NE1 TRP A 3 1.864 -3.910 3.505 1.00 0.00 N ATOM 35 CE2 TRP A 3 2.736 -2.899 3.870 1.00 0.00 C ATOM 36 CE3 TRP A 3 3.610 -1.778 5.881 1.00 0.00 C ATOM 37 CZ2 TRP A 3 3.571 -2.101 3.053 1.00 0.00 C ATOM 38 CZ3 TRP A 3 4.423 -1.002 5.055 1.00 0.00 C ATOM 39 CH2 TRP A 3 4.410 -1.168 3.664 1.00 0.00 C ATOM 0 H TRP A 3 -0.700 -4.330 6.390 1.00 0.00 H new ATOM 0 HA TRP A 3 0.194 -3.595 8.976 1.00 0.00 H new ATOM 0 HB2 TRP A 3 2.430 -3.612 7.903 1.00 0.00 H new ATOM 0 HB3 TRP A 3 1.490 -5.019 7.448 1.00 0.00 H new ATOM 0 HD1 TRP A 3 0.643 -5.186 4.818 1.00 0.00 H new ATOM 0 HE1 TRP A 3 1.641 -4.239 2.565 1.00 0.00 H new ATOM 0 HE3 TRP A 3 3.627 -1.648 6.953 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 3.559 -2.212 1.979 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 5.073 -0.261 5.495 1.00 0.00 H new ATOM 0 HH2 TRP A 3 5.062 -0.562 3.052 1.00 0.00 H new ATOM 50 N GLY A 4 0.174 -0.968 7.008 1.00 0.00 N ATOM 51 CA GLY A 4 0.251 0.507 7.041 1.00 0.00 C ATOM 52 C GLY A 4 -0.042 1.061 5.640 1.00 0.00 C ATOM 53 O GLY A 4 -1.206 1.119 5.232 1.00 0.00 O ATOM 0 H GLY A 4 -0.075 -1.348 6.095 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.466 0.904 7.759 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.241 0.824 7.370 1.00 0.00 H new ATOM 57 N ASP A 5 1.014 1.480 4.919 1.00 0.00 N ATOM 58 CA ASP A 5 0.889 2.012 3.534 1.00 0.00 C ATOM 59 C ASP A 5 2.209 1.713 2.739 1.00 0.00 C ATOM 60 O ASP A 5 3.304 1.740 3.315 1.00 0.00 O ATOM 61 CB ASP A 5 0.552 3.535 3.522 1.00 0.00 C ATOM 62 CG ASP A 5 0.114 4.075 2.144 1.00 0.00 C ATOM 63 OD1 ASP A 5 0.933 4.620 1.400 1.00 0.00 O ATOM 0 H ASP A 5 1.972 1.463 5.268 1.00 0.00 H new ATOM 0 HA ASP A 5 0.055 1.508 3.045 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -0.242 3.726 4.244 1.00 0.00 H new ATOM 0 HB3 ASP A 5 1.427 4.092 3.857 1.00 0.00 H new ATOM 68 N SER A 6 2.132 1.488 1.406 1.00 0.00 N ATOM 69 CA SER A 6 3.326 1.201 0.563 1.00 0.00 C ATOM 70 C SER A 6 4.293 2.409 0.332 1.00 0.00 C ATOM 71 O SER A 6 5.499 2.250 0.540 1.00 0.00 O ATOM 72 CB SER A 6 2.831 0.575 -0.762 1.00 0.00 C ATOM 73 OG SER A 6 3.921 0.101 -1.548 1.00 0.00 O ATOM 0 H SER A 6 1.254 1.499 0.886 1.00 0.00 H new ATOM 0 HA SER A 6 3.956 0.500 1.111 1.00 0.00 H new ATOM 0 HB2 SER A 6 2.150 -0.248 -0.546 1.00 0.00 H new ATOM 0 HB3 SER A 6 2.266 1.316 -1.328 1.00 0.00 H new ATOM 0 HG SER A 6 3.579 -0.291 -2.379 1.00 0.00 H new ATOM 79 N GLY A 7 3.787 3.584 -0.096 1.00 0.00 N ATOM 80 CA GLY A 7 4.621 4.785 -0.355 1.00 0.00 C ATOM 81 C GLY A 7 5.122 4.916 -1.810 1.00 0.00 C ATOM 82 O GLY A 7 6.331 5.003 -2.038 1.00 0.00 O ATOM 0 H GLY A 7 2.793 3.731 -0.272 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.044 5.674 -0.102 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.483 4.764 0.312 1.00 0.00 H new ATOM 86 N LYS A 8 4.187 4.940 -2.778 1.00 0.00 N ATOM 87 CA LYS A 8 4.495 5.059 -4.230 1.00 0.00 C ATOM 88 C LYS A 8 3.202 5.528 -4.967 1.00 0.00 C ATOM 89 O LYS A 8 3.162 6.660 -5.456 1.00 0.00 O ATOM 90 CB LYS A 8 5.134 3.754 -4.804 1.00 0.00 C ATOM 91 CG LYS A 8 5.640 3.867 -6.260 1.00 0.00 C ATOM 92 CD LYS A 8 6.288 2.563 -6.767 1.00 0.00 C ATOM 93 CE LYS A 8 6.790 2.681 -8.217 1.00 0.00 C ATOM 94 NZ LYS A 8 7.407 1.416 -8.669 1.00 0.00 N ATOM 0 H LYS A 8 3.188 4.877 -2.582 1.00 0.00 H new ATOM 0 HA LYS A 8 5.264 5.813 -4.396 1.00 0.00 H new ATOM 0 HB2 LYS A 8 5.968 3.463 -4.166 1.00 0.00 H new ATOM 0 HB3 LYS A 8 4.398 2.952 -4.751 1.00 0.00 H new ATOM 0 HG2 LYS A 8 4.806 4.131 -6.911 1.00 0.00 H new ATOM 0 HG3 LYS A 8 6.365 4.678 -6.327 1.00 0.00 H new ATOM 0 HD2 LYS A 8 7.122 2.299 -6.117 1.00 0.00 H new ATOM 0 HD3 LYS A 8 5.563 1.751 -6.701 1.00 0.00 H new ATOM 0 HE2 LYS A 8 5.959 2.939 -8.873 1.00 0.00 H new ATOM 0 HE3 LYS A 8 7.517 3.490 -8.289 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 7.737 1.522 -9.649 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 8.214 1.184 -8.055 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 6.705 0.651 -8.621 1.00 0.00 H new ATOM 108 N LEU A 9 2.167 4.663 -5.058 1.00 0.00 N ATOM 109 CA LEU A 9 0.877 4.983 -5.728 1.00 0.00 C ATOM 110 C LEU A 9 -0.289 4.298 -4.951 1.00 0.00 C ATOM 111 O LEU A 9 -1.096 5.001 -4.336 1.00 0.00 O ATOM 112 CB LEU A 9 0.957 4.645 -7.250 1.00 0.00 C ATOM 113 CG LEU A 9 -0.277 5.014 -8.122 1.00 0.00 C ATOM 114 CD1 LEU A 9 -0.513 6.535 -8.218 1.00 0.00 C ATOM 115 CD2 LEU A 9 -0.135 4.420 -9.536 1.00 0.00 C ATOM 0 H LEU A 9 2.198 3.720 -4.670 1.00 0.00 H new ATOM 0 HA LEU A 9 0.668 6.052 -5.695 1.00 0.00 H new ATOM 0 HB2 LEU A 9 1.828 5.153 -7.664 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.134 3.574 -7.350 1.00 0.00 H new ATOM 0 HG LEU A 9 -1.146 4.583 -7.624 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -1.387 6.729 -8.839 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -0.679 6.941 -7.220 1.00 0.00 H new ATOM 0 HD13 LEU A 9 0.361 7.011 -8.663 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -1.007 4.688 -10.132 1.00 0.00 H new ATOM 0 HD22 LEU A 9 0.764 4.816 -10.009 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -0.061 3.335 -9.469 1.00 0.00 H new ATOM 127 N ILE A 10 -0.377 2.949 -4.968 1.00 0.00 N ATOM 128 CA ILE A 10 -1.445 2.181 -4.264 1.00 0.00 C ATOM 129 C ILE A 10 -1.010 1.925 -2.785 1.00 0.00 C ATOM 130 O ILE A 10 -0.134 1.097 -2.517 1.00 0.00 O ATOM 131 CB ILE A 10 -1.840 0.915 -5.112 1.00 0.00 C ATOM 132 CG1 ILE A 10 -3.193 0.257 -4.707 1.00 0.00 C ATOM 133 CG2 ILE A 10 -0.727 -0.144 -5.337 1.00 0.00 C ATOM 134 CD1 ILE A 10 -3.226 -0.621 -3.443 1.00 0.00 C ATOM 0 H ILE A 10 0.286 2.357 -5.468 1.00 0.00 H new ATOM 0 HA ILE A 10 -2.373 2.747 -4.184 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.989 1.365 -6.093 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.925 1.054 -4.578 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.530 -0.353 -5.545 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.122 -0.966 -5.934 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.111 0.315 -5.861 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.388 -0.526 -4.374 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -4.235 -1.006 -3.294 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.533 -1.454 -3.560 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -2.934 -0.025 -2.578 1.00 0.00 H new HETATM 146 N SET A 11 -1.627 2.654 -1.834 1.00 0.00 N HETATM 147 CA SET A 11 -1.316 2.517 -0.381 1.00 0.00 C HETATM 148 CB SET A 11 -2.007 1.314 0.327 1.00 0.00 C HETATM 149 OG SET A 11 -1.316 0.622 1.079 1.00 0.00 O HETATM 150 NT SET A 11 -1.158 3.837 1.797 1.00 0.00 N HETATM 151 C SET A 11 -1.602 3.851 0.367 1.00 0.00 C HETATM 0 HA SET A 11 -0.251 2.292 -0.332 1.00 0.00 H new HETATM 0 H SET A 11 -1.516 3.436 2.664 1.00 0.00 H new ATOM 157 N THR A 12 -3.327 1.089 0.135 1.00 0.00 N ATOM 158 CA THR A 12 -4.072 -0.028 0.791 1.00 0.00 C ATOM 159 C THR A 12 -3.716 -1.427 0.189 1.00 0.00 C ATOM 160 O THR A 12 -4.474 -2.027 -0.581 1.00 0.00 O ATOM 161 CB THR A 12 -5.608 0.246 0.805 1.00 0.00 C ATOM 162 OG1 THR A 12 -6.112 0.406 -0.520 1.00 0.00 O ATOM 163 CG2 THR A 12 -6.046 1.459 1.645 1.00 0.00 C ATOM 0 HA THR A 12 -3.743 -0.064 1.829 1.00 0.00 H new ATOM 0 HB THR A 12 -6.031 -0.638 1.283 1.00 0.00 H new ATOM 0 HG1 THR A 12 -5.822 -0.349 -1.074 1.00 0.00 H new ATOM 0 HG21 THR A 12 -7.129 1.566 1.592 1.00 0.00 H new ATOM 0 HG22 THR A 12 -5.747 1.310 2.683 1.00 0.00 H new ATOM 0 HG23 THR A 12 -5.572 2.361 1.257 1.00 0.00 H new ATOM 171 N THR A 13 -2.540 -1.930 0.596 1.00 0.00 N ATOM 172 CA THR A 13 -1.993 -3.242 0.157 1.00 0.00 C ATOM 173 C THR A 13 -2.345 -4.313 1.232 1.00 0.00 C ATOM 174 O THR A 13 -1.544 -4.630 2.119 1.00 0.00 O ATOM 175 CB THR A 13 -0.464 -3.144 -0.144 1.00 0.00 C ATOM 176 OG1 THR A 13 0.257 -2.639 0.979 1.00 0.00 O ATOM 177 CG2 THR A 13 -0.108 -2.284 -1.369 1.00 0.00 C ATOM 0 H THR A 13 -1.928 -1.438 1.247 1.00 0.00 H new ATOM 0 HA THR A 13 -2.451 -3.547 -0.784 1.00 0.00 H new ATOM 0 HB THR A 13 -0.171 -4.170 -0.366 1.00 0.00 H new ATOM 0 HG1 THR A 13 0.009 -3.144 1.781 1.00 0.00 H new ATOM 0 HG21 THR A 13 0.974 -2.272 -1.503 1.00 0.00 H new ATOM 0 HG22 THR A 13 -0.579 -2.704 -2.258 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.466 -1.266 -1.215 1.00 0.00 H new ATOM 185 N ALA A 14 -3.572 -4.852 1.126 1.00 0.00 N ATOM 186 CA ALA A 14 -4.097 -5.881 2.056 1.00 0.00 C ATOM 187 C ALA A 14 -3.683 -7.301 1.608 1.00 0.00 C ATOM 188 O ALA A 14 -4.114 -7.861 0.599 1.00 0.00 O ATOM 189 CB ALA A 14 -5.626 -5.734 2.142 1.00 0.00 C ATOM 190 OXT ALA A 14 -2.769 -7.866 2.458 1.00 0.00 O ATOM 0 H ALA A 14 -4.232 -4.590 0.394 1.00 0.00 H new ATOM 0 HA ALA A 14 -3.669 -5.732 3.047 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -6.026 -6.485 2.823 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -5.876 -4.739 2.511 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -6.061 -5.873 1.152 1.00 0.00 H new TER 197 ALA A 14