USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, 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 NT : A 5 ASP CG :(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 -91:sc= 0.377 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot -170:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -3.328 1.858 -5.597 1.00 0.00 C HETATM 2 O ACE A 1 -3.869 2.878 -6.028 1.00 0.00 O HETATM 3 CH3 ACE A 1 -2.299 1.953 -4.476 1.00 0.00 C HETATM 0 H1 ACE A 1 -2.642 1.376 -3.617 1.00 0.00 H new HETATM 0 H2 ACE A 1 -1.345 1.555 -4.823 1.00 0.00 H new HETATM 0 H3 ACE A 1 -2.173 2.996 -4.186 1.00 0.00 H new ATOM 7 N ILE A 2 -3.573 0.622 -6.055 1.00 0.00 N ATOM 8 CA ILE A 2 -4.553 0.328 -7.153 1.00 0.00 C ATOM 9 C ILE A 2 -5.707 -0.622 -6.691 1.00 0.00 C ATOM 10 O ILE A 2 -6.873 -0.325 -6.967 1.00 0.00 O ATOM 11 CB ILE A 2 -3.883 -0.100 -8.512 1.00 0.00 C ATOM 12 CG1 ILE A 2 -3.044 -1.413 -8.461 1.00 0.00 C ATOM 13 CG2 ILE A 2 -3.078 1.072 -9.132 1.00 0.00 C ATOM 14 CD1 ILE A 2 -2.595 -1.982 -9.817 1.00 0.00 C ATOM 0 H ILE A 2 -3.109 -0.209 -5.689 1.00 0.00 H new ATOM 0 HA ILE A 2 -5.029 1.282 -7.382 1.00 0.00 H new ATOM 0 HB ILE A 2 -4.718 -0.345 -9.168 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -2.157 -1.230 -7.855 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -3.630 -2.175 -7.946 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -2.626 0.747 -10.069 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -3.746 1.912 -9.323 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -2.295 1.382 -8.440 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -2.020 -2.894 -9.656 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -3.471 -2.208 -10.425 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -1.975 -1.248 -10.332 1.00 0.00 H new ATOM 26 N TRP A 3 -5.406 -1.744 -6.004 1.00 0.00 N ATOM 27 CA TRP A 3 -6.430 -2.718 -5.521 1.00 0.00 C ATOM 28 C TRP A 3 -7.185 -2.229 -4.246 1.00 0.00 C ATOM 29 O TRP A 3 -8.414 -2.127 -4.264 1.00 0.00 O ATOM 30 CB TRP A 3 -5.795 -4.126 -5.309 1.00 0.00 C ATOM 31 CG TRP A 3 -5.185 -4.774 -6.558 1.00 0.00 C ATOM 32 CD1 TRP A 3 -5.917 -5.237 -7.664 1.00 0.00 C ATOM 33 CD2 TRP A 3 -3.854 -4.956 -6.886 1.00 0.00 C ATOM 34 NE1 TRP A 3 -5.076 -5.715 -8.687 1.00 0.00 N ATOM 35 CE2 TRP A 3 -3.798 -5.527 -8.183 1.00 0.00 C ATOM 36 CE3 TRP A 3 -2.661 -4.635 -6.191 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -2.546 -5.783 -8.792 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -1.438 -4.896 -6.811 1.00 0.00 C ATOM 39 CH2 TRP A 3 -1.381 -5.462 -8.090 1.00 0.00 C ATOM 0 H TRP A 3 -4.450 -2.008 -5.765 1.00 0.00 H new ATOM 0 HA TRP A 3 -7.186 -2.795 -6.302 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -5.018 -4.044 -4.549 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -6.560 -4.794 -4.912 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -6.995 -5.227 -7.723 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -5.344 -6.108 -9.589 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -2.698 -4.198 -5.204 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -2.492 -6.218 -9.779 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -0.520 -4.657 -6.295 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -0.419 -5.654 -8.542 1.00 0.00 H new ATOM 50 N GLY A 4 -6.447 -1.942 -3.160 1.00 0.00 N ATOM 51 CA GLY A 4 -7.030 -1.463 -1.888 1.00 0.00 C ATOM 52 C GLY A 4 -5.968 -0.708 -1.075 1.00 0.00 C ATOM 53 O GLY A 4 -5.818 0.506 -1.240 1.00 0.00 O ATOM 0 H GLY A 4 -5.431 -2.034 -3.136 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -7.878 -0.809 -2.091 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -7.409 -2.307 -1.312 1.00 0.00 H new ATOM 57 N ASP A 5 -5.246 -1.429 -0.196 1.00 0.00 N ATOM 58 CA ASP A 5 -4.169 -0.841 0.650 1.00 0.00 C ATOM 59 C ASP A 5 -3.008 -1.886 0.865 1.00 0.00 C ATOM 60 O ASP A 5 -3.206 -3.097 0.705 1.00 0.00 O ATOM 61 CB ASP A 5 -4.789 -0.325 1.989 1.00 0.00 C ATOM 62 CG ASP A 5 -3.852 0.534 2.861 1.00 0.00 C ATOM 63 OD1 ASP A 5 -3.312 0.046 3.858 1.00 0.00 O ATOM 0 H ASP A 5 -5.385 -2.428 -0.047 1.00 0.00 H new ATOM 0 HA ASP A 5 -3.718 0.016 0.149 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -5.679 0.259 1.757 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -5.116 -1.185 2.574 1.00 0.00 H new ATOM 68 N SER A 6 -1.793 -1.434 1.257 1.00 0.00 N ATOM 69 CA SER A 6 -0.624 -2.328 1.497 1.00 0.00 C ATOM 70 C SER A 6 -0.708 -3.184 2.803 1.00 0.00 C ATOM 71 O SER A 6 -0.501 -4.399 2.735 1.00 0.00 O ATOM 72 CB SER A 6 0.679 -1.489 1.487 1.00 0.00 C ATOM 73 OG SER A 6 0.828 -0.725 0.293 1.00 0.00 O ATOM 0 H SER A 6 -1.591 -0.447 1.416 1.00 0.00 H new ATOM 0 HA SER A 6 -0.628 -3.052 0.682 1.00 0.00 H new ATOM 0 HB2 SER A 6 0.682 -0.818 2.346 1.00 0.00 H new ATOM 0 HB3 SER A 6 1.536 -2.153 1.598 1.00 0.00 H new ATOM 0 HG SER A 6 1.325 -1.248 -0.370 1.00 0.00 H new ATOM 79 N GLY A 7 -0.987 -2.566 3.971 1.00 0.00 N ATOM 80 CA GLY A 7 -1.078 -3.279 5.269 1.00 0.00 C ATOM 81 C GLY A 7 0.255 -3.407 6.040 1.00 0.00 C ATOM 82 O GLY A 7 0.653 -4.521 6.390 1.00 0.00 O ATOM 0 H GLY A 7 -1.155 -1.563 4.044 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.798 -2.760 5.902 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.474 -4.279 5.090 1.00 0.00 H new ATOM 86 N LYS A 8 0.928 -2.271 6.309 1.00 0.00 N ATOM 87 CA LYS A 8 2.222 -2.230 7.045 1.00 0.00 C ATOM 88 C LYS A 8 2.415 -0.780 7.591 1.00 0.00 C ATOM 89 O LYS A 8 2.232 -0.561 8.791 1.00 0.00 O ATOM 90 CB LYS A 8 3.406 -2.784 6.190 1.00 0.00 C ATOM 91 CG LYS A 8 4.734 -2.952 6.965 1.00 0.00 C ATOM 92 CD LYS A 8 5.910 -3.504 6.126 1.00 0.00 C ATOM 93 CE LYS A 8 6.478 -2.579 5.027 1.00 0.00 C ATOM 94 NZ LYS A 8 7.150 -1.379 5.574 1.00 0.00 N ATOM 0 H LYS A 8 0.595 -1.350 6.024 1.00 0.00 H new ATOM 0 HA LYS A 8 2.206 -2.906 7.900 1.00 0.00 H new ATOM 0 HB2 LYS A 8 3.117 -3.750 5.776 1.00 0.00 H new ATOM 0 HB3 LYS A 8 3.574 -2.113 5.348 1.00 0.00 H new ATOM 0 HG2 LYS A 8 5.023 -1.985 7.377 1.00 0.00 H new ATOM 0 HG3 LYS A 8 4.564 -3.620 7.809 1.00 0.00 H new ATOM 0 HD2 LYS A 8 6.722 -3.760 6.807 1.00 0.00 H new ATOM 0 HD3 LYS A 8 5.585 -4.431 5.654 1.00 0.00 H new ATOM 0 HE2 LYS A 8 7.187 -3.140 4.418 1.00 0.00 H new ATOM 0 HE3 LYS A 8 5.668 -2.267 4.368 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 7.511 -0.796 4.792 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 6.470 -0.825 6.133 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 7.942 -1.671 6.182 1.00 0.00 H new ATOM 108 N LEU A 9 2.791 0.188 6.727 1.00 0.00 N ATOM 109 CA LEU A 9 3.001 1.612 7.115 1.00 0.00 C ATOM 110 C LEU A 9 2.310 2.515 6.047 1.00 0.00 C ATOM 111 O LEU A 9 1.260 3.092 6.341 1.00 0.00 O ATOM 112 CB LEU A 9 4.508 1.950 7.349 1.00 0.00 C ATOM 113 CG LEU A 9 5.215 1.295 8.570 1.00 0.00 C ATOM 114 CD1 LEU A 9 6.735 1.540 8.511 1.00 0.00 C ATOM 115 CD2 LEU A 9 4.664 1.790 9.923 1.00 0.00 C ATOM 0 H LEU A 9 2.959 0.010 5.737 1.00 0.00 H new ATOM 0 HA LEU A 9 2.538 1.807 8.082 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.058 1.667 6.452 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.597 3.032 7.450 1.00 0.00 H new ATOM 0 HG LEU A 9 5.008 0.227 8.506 1.00 0.00 H new ATOM 0 HD11 LEU A 9 7.212 1.074 9.373 1.00 0.00 H new ATOM 0 HD12 LEU A 9 7.138 1.107 7.595 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.931 2.612 8.522 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.197 1.297 10.736 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.803 2.868 10.000 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.602 1.555 9.991 1.00 0.00 H new ATOM 127 N ILE A 10 2.875 2.631 4.823 1.00 0.00 N ATOM 128 CA ILE A 10 2.298 3.454 3.722 1.00 0.00 C ATOM 129 C ILE A 10 1.266 2.599 2.921 1.00 0.00 C ATOM 130 O ILE A 10 1.635 1.628 2.253 1.00 0.00 O ATOM 131 CB ILE A 10 3.427 4.122 2.851 1.00 0.00 C ATOM 132 CG1 ILE A 10 2.902 5.100 1.757 1.00 0.00 C ATOM 133 CG2 ILE A 10 4.425 3.132 2.191 1.00 0.00 C ATOM 134 CD1 ILE A 10 2.148 6.336 2.275 1.00 0.00 C ATOM 0 H ILE A 10 3.742 2.160 4.566 1.00 0.00 H new ATOM 0 HA ILE A 10 1.744 4.299 4.132 1.00 0.00 H new ATOM 0 HB ILE A 10 3.968 4.693 3.606 1.00 0.00 H new ATOM 0 HG12 ILE A 10 3.749 5.438 1.160 1.00 0.00 H new ATOM 0 HG13 ILE A 10 2.241 4.548 1.089 1.00 0.00 H new ATOM 0 HG21 ILE A 10 5.162 3.690 1.614 1.00 0.00 H new ATOM 0 HG22 ILE A 10 4.931 2.555 2.965 1.00 0.00 H new ATOM 0 HG23 ILE A 10 3.883 2.455 1.530 1.00 0.00 H new ATOM 0 HD11 ILE A 10 1.828 6.947 1.431 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.275 6.017 2.844 1.00 0.00 H new ATOM 0 HD13 ILE A 10 2.806 6.921 2.917 1.00 0.00 H new HETATM 146 N SET A 11 -0.024 2.978 2.993 1.00 0.00 N HETATM 147 CA SET A 11 -1.120 2.258 2.281 1.00 0.00 C HETATM 148 CB SET A 11 -1.148 2.445 0.730 1.00 0.00 C HETATM 149 OG SET A 11 -1.426 1.465 0.031 1.00 0.00 O HETATM 150 NT SET A 11 -3.627 1.784 2.432 1.00 0.00 N HETATM 151 C SET A 11 -2.484 2.602 2.946 1.00 0.00 C HETATM 0 HA SET A 11 -0.913 1.194 2.395 1.00 0.00 H new ATOM 157 N THR A 12 -0.894 3.657 0.192 1.00 0.00 N ATOM 158 CA THR A 12 -0.902 3.913 -1.281 1.00 0.00 C ATOM 159 C THR A 12 0.429 3.491 -2.001 1.00 0.00 C ATOM 160 O THR A 12 1.100 4.300 -2.650 1.00 0.00 O ATOM 161 CB THR A 12 -1.398 5.371 -1.541 1.00 0.00 C ATOM 162 OG1 THR A 12 -1.604 5.567 -2.936 1.00 0.00 O ATOM 163 CG2 THR A 12 -0.503 6.520 -1.030 1.00 0.00 C ATOM 0 HA THR A 12 -1.620 3.251 -1.765 1.00 0.00 H new ATOM 0 HB THR A 12 -2.314 5.434 -0.954 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.917 6.482 -3.095 1.00 0.00 H new ATOM 0 HG21 THR A 12 -0.964 7.477 -1.276 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.389 6.439 0.051 1.00 0.00 H new ATOM 0 HG23 THR A 12 0.477 6.456 -1.504 1.00 0.00 H new ATOM 171 N THR A 13 0.784 2.194 -1.898 1.00 0.00 N ATOM 172 CA THR A 13 2.008 1.619 -2.527 1.00 0.00 C ATOM 173 C THR A 13 1.631 0.182 -3.005 1.00 0.00 C ATOM 174 O THR A 13 1.881 -0.810 -2.311 1.00 0.00 O ATOM 175 CB THR A 13 3.225 1.685 -1.548 1.00 0.00 C ATOM 176 OG1 THR A 13 3.460 3.028 -1.133 1.00 0.00 O ATOM 177 CG2 THR A 13 4.547 1.180 -2.150 1.00 0.00 C ATOM 0 H THR A 13 0.235 1.509 -1.378 1.00 0.00 H new ATOM 0 HA THR A 13 2.339 2.194 -3.392 1.00 0.00 H new ATOM 0 HB THR A 13 2.945 1.034 -0.720 1.00 0.00 H new ATOM 0 HG1 THR A 13 4.312 3.077 -0.652 1.00 0.00 H new ATOM 0 HG21 THR A 13 5.340 1.260 -1.406 1.00 0.00 H new ATOM 0 HG22 THR A 13 4.435 0.138 -2.451 1.00 0.00 H new ATOM 0 HG23 THR A 13 4.804 1.783 -3.020 1.00 0.00 H new ATOM 185 N ALA A 14 1.018 0.083 -4.200 1.00 0.00 N ATOM 186 CA ALA A 14 0.586 -1.209 -4.792 1.00 0.00 C ATOM 187 C ALA A 14 0.425 -1.065 -6.321 1.00 0.00 C ATOM 188 O ALA A 14 -0.073 -0.085 -6.879 1.00 0.00 O ATOM 189 CB ALA A 14 -0.735 -1.694 -4.159 1.00 0.00 C ATOM 190 OXT ALA A 14 0.877 -2.171 -6.992 1.00 0.00 O ATOM 0 H ALA A 14 0.806 0.891 -4.785 1.00 0.00 H new ATOM 0 HA ALA A 14 1.354 -1.954 -4.584 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.028 -2.642 -4.611 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -0.596 -1.831 -3.087 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -1.515 -0.953 -4.332 1.00 0.00 H new TER 197 ALA A 14