USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 102 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 11 DAB HD2 : A 11 DAB ND : A 5 GLU CD :(H bumps) USER MOD NoAdj-H: A 11 DAB H : A 11 DAB 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 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot -12:sc= 0.198 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 5.067 2.614 -10.047 1.00 0.00 C HETATM 2 O ACE A 1 5.882 3.531 -9.919 1.00 0.00 O HETATM 3 CH3 ACE A 1 5.507 1.163 -9.894 1.00 0.00 C HETATM 0 H1 ACE A 1 4.952 0.699 -9.079 1.00 0.00 H new HETATM 0 H2 ACE A 1 5.310 0.624 -10.820 1.00 0.00 H new HETATM 0 H3 ACE A 1 6.574 1.128 -9.673 1.00 0.00 H new ATOM 7 N ILE A 2 3.770 2.796 -10.331 1.00 0.00 N ATOM 8 CA ILE A 2 3.157 4.143 -10.516 1.00 0.00 C ATOM 9 C ILE A 2 1.688 4.069 -9.992 1.00 0.00 C ATOM 10 O ILE A 2 0.795 3.589 -10.698 1.00 0.00 O ATOM 11 CB ILE A 2 3.376 4.695 -11.981 1.00 0.00 C ATOM 12 CG1 ILE A 2 3.247 6.242 -12.079 1.00 0.00 C ATOM 13 CG2 ILE A 2 2.536 4.033 -13.104 1.00 0.00 C ATOM 14 CD1 ILE A 2 4.461 7.005 -11.526 1.00 0.00 C ATOM 0 H ILE A 2 3.109 2.027 -10.441 1.00 0.00 H new ATOM 0 HA ILE A 2 3.655 4.909 -9.921 1.00 0.00 H new ATOM 0 HB ILE A 2 4.408 4.400 -12.170 1.00 0.00 H new ATOM 0 HG12 ILE A 2 3.101 6.519 -13.123 1.00 0.00 H new ATOM 0 HG13 ILE A 2 2.355 6.557 -11.538 1.00 0.00 H new ATOM 0 HG21 ILE A 2 2.776 4.498 -14.060 1.00 0.00 H new ATOM 0 HG22 ILE A 2 2.765 2.968 -13.150 1.00 0.00 H new ATOM 0 HG23 ILE A 2 1.475 4.167 -12.892 1.00 0.00 H new ATOM 0 HD11 ILE A 2 4.295 8.077 -11.630 1.00 0.00 H new ATOM 0 HD12 ILE A 2 4.596 6.759 -10.473 1.00 0.00 H new ATOM 0 HD13 ILE A 2 5.354 6.720 -12.083 1.00 0.00 H new ATOM 26 N TRP A 3 1.437 4.511 -8.740 1.00 0.00 N ATOM 27 CA TRP A 3 0.077 4.475 -8.119 1.00 0.00 C ATOM 28 C TRP A 3 -0.131 5.742 -7.227 1.00 0.00 C ATOM 29 O TRP A 3 0.824 6.373 -6.759 1.00 0.00 O ATOM 30 CB TRP A 3 -0.154 3.183 -7.253 1.00 0.00 C ATOM 31 CG TRP A 3 0.343 1.826 -7.778 1.00 0.00 C ATOM 32 CD1 TRP A 3 -0.199 1.035 -8.814 1.00 0.00 C ATOM 33 CD2 TRP A 3 1.466 1.151 -7.348 1.00 0.00 C ATOM 34 NE1 TRP A 3 0.576 -0.120 -9.046 1.00 0.00 N ATOM 35 CE2 TRP A 3 1.607 -0.024 -8.124 1.00 0.00 C ATOM 36 CE3 TRP A 3 2.403 1.463 -6.336 1.00 0.00 C ATOM 37 CZ2 TRP A 3 2.698 -0.898 -7.892 1.00 0.00 C ATOM 38 CZ3 TRP A 3 3.461 0.582 -6.112 1.00 0.00 C ATOM 39 CH2 TRP A 3 3.607 -0.581 -6.879 1.00 0.00 C ATOM 0 H TRP A 3 2.156 4.900 -8.130 1.00 0.00 H new ATOM 0 HA TRP A 3 -0.648 4.460 -8.933 1.00 0.00 H new ATOM 0 HB2 TRP A 3 0.315 3.351 -6.283 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -1.226 3.094 -7.078 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -1.096 1.284 -9.361 1.00 0.00 H new ATOM 0 HE1 TRP A 3 0.415 -0.856 -9.733 1.00 0.00 H new ATOM 0 HE3 TRP A 3 2.302 2.364 -5.749 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 2.824 -1.791 -8.486 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 4.179 0.800 -5.335 1.00 0.00 H new ATOM 0 HH2 TRP A 3 4.437 -1.244 -6.684 1.00 0.00 H new ATOM 50 N GLY A 4 -1.400 6.121 -6.983 1.00 0.00 N ATOM 51 CA GLY A 4 -1.733 7.270 -6.086 1.00 0.00 C ATOM 52 C GLY A 4 -1.642 6.808 -4.612 1.00 0.00 C ATOM 53 O GLY A 4 -0.686 7.148 -3.913 1.00 0.00 O ATOM 0 H GLY A 4 -2.215 5.658 -7.387 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.045 8.097 -6.264 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -2.736 7.638 -6.303 1.00 0.00 H new ATOM 57 N GLU A 5 -2.647 6.035 -4.167 1.00 0.00 N ATOM 58 CA GLU A 5 -2.683 5.445 -2.805 1.00 0.00 C ATOM 59 C GLU A 5 -3.553 4.162 -2.960 1.00 0.00 C ATOM 60 O GLU A 5 -4.785 4.251 -3.000 1.00 0.00 O ATOM 61 CB GLU A 5 -3.187 6.416 -1.693 1.00 0.00 C ATOM 62 CG GLU A 5 -2.478 6.300 -0.317 1.00 0.00 C ATOM 63 CD GLU A 5 -2.389 4.884 0.297 1.00 0.00 C ATOM 64 OE1 GLU A 5 -3.398 4.356 0.770 1.00 0.00 O ATOM 0 H GLU A 5 -3.460 5.798 -4.736 1.00 0.00 H new ATOM 0 HA GLU A 5 -1.679 5.215 -2.449 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -3.074 7.439 -2.053 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -4.253 6.246 -1.546 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -1.466 6.691 -0.421 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -2.998 6.946 0.390 1.00 0.00 H new ATOM 71 N SER A 6 -2.916 2.978 -3.086 1.00 0.00 N ATOM 72 CA SER A 6 -3.647 1.687 -3.269 1.00 0.00 C ATOM 73 C SER A 6 -3.001 0.555 -2.415 1.00 0.00 C ATOM 74 O SER A 6 -3.047 0.649 -1.184 1.00 0.00 O ATOM 75 CB SER A 6 -3.887 1.417 -4.785 1.00 0.00 C ATOM 76 OG SER A 6 -2.665 1.281 -5.506 1.00 0.00 O ATOM 0 H SER A 6 -1.901 2.880 -3.066 1.00 0.00 H new ATOM 0 HA SER A 6 -4.657 1.736 -2.862 1.00 0.00 H new ATOM 0 HB2 SER A 6 -4.479 0.509 -4.902 1.00 0.00 H new ATOM 0 HB3 SER A 6 -4.469 2.234 -5.210 1.00 0.00 H new ATOM 0 HG SER A 6 -2.860 1.111 -6.451 1.00 0.00 H new ATOM 82 N GLY A 7 -2.437 -0.512 -3.016 1.00 0.00 N ATOM 83 CA GLY A 7 -1.823 -1.616 -2.246 1.00 0.00 C ATOM 84 C GLY A 7 -1.364 -2.782 -3.136 1.00 0.00 C ATOM 85 O GLY A 7 -2.135 -3.710 -3.393 1.00 0.00 O ATOM 0 H GLY A 7 -2.393 -0.634 -4.028 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.968 -1.232 -1.689 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.541 -1.985 -1.514 1.00 0.00 H new ATOM 89 N LYS A 8 -0.104 -2.715 -3.593 1.00 0.00 N ATOM 90 CA LYS A 8 0.527 -3.763 -4.443 1.00 0.00 C ATOM 91 C LYS A 8 1.877 -4.088 -3.738 1.00 0.00 C ATOM 92 O LYS A 8 1.935 -5.051 -2.966 1.00 0.00 O ATOM 93 CB LYS A 8 0.555 -3.289 -5.926 1.00 0.00 C ATOM 94 CG LYS A 8 1.161 -4.271 -6.958 1.00 0.00 C ATOM 95 CD LYS A 8 0.449 -5.631 -7.133 1.00 0.00 C ATOM 96 CE LYS A 8 -0.980 -5.537 -7.701 1.00 0.00 C ATOM 97 NZ LYS A 8 -1.563 -6.878 -7.893 1.00 0.00 N ATOM 0 H LYS A 8 0.517 -1.933 -3.388 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.016 -4.704 -4.527 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.467 -3.063 -6.230 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.116 -2.356 -5.974 1.00 0.00 H new ATOM 0 HG2 LYS A 8 1.183 -3.773 -7.927 1.00 0.00 H new ATOM 0 HG3 LYS A 8 2.196 -4.464 -6.675 1.00 0.00 H new ATOM 0 HD2 LYS A 8 1.048 -6.258 -7.793 1.00 0.00 H new ATOM 0 HD3 LYS A 8 0.410 -6.133 -6.166 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -1.607 -4.958 -7.023 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.963 -5.005 -8.652 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -2.525 -6.786 -8.276 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.975 -7.420 -8.558 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.600 -7.374 -6.980 1.00 0.00 H new ATOM 110 N LEU A 9 2.941 -3.297 -3.986 1.00 0.00 N ATOM 111 CA LEU A 9 4.263 -3.454 -3.314 1.00 0.00 C ATOM 112 C LEU A 9 4.258 -2.416 -2.145 1.00 0.00 C ATOM 113 O LEU A 9 4.151 -2.812 -0.981 1.00 0.00 O ATOM 114 CB LEU A 9 5.413 -3.341 -4.358 1.00 0.00 C ATOM 115 CG LEU A 9 6.860 -3.529 -3.824 1.00 0.00 C ATOM 116 CD1 LEU A 9 7.133 -4.951 -3.293 1.00 0.00 C ATOM 117 CD2 LEU A 9 7.887 -3.180 -4.918 1.00 0.00 C ATOM 0 H LEU A 9 2.916 -2.529 -4.657 1.00 0.00 H new ATOM 0 HA LEU A 9 4.440 -4.437 -2.878 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.239 -4.082 -5.138 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.349 -2.361 -4.830 1.00 0.00 H new ATOM 0 HG LEU A 9 6.964 -2.846 -2.981 1.00 0.00 H new ATOM 0 HD11 LEU A 9 8.161 -5.015 -2.935 1.00 0.00 H new ATOM 0 HD12 LEU A 9 6.449 -5.171 -2.473 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.982 -5.674 -4.095 1.00 0.00 H new ATOM 0 HD21 LEU A 9 8.895 -3.317 -4.527 1.00 0.00 H new ATOM 0 HD22 LEU A 9 7.739 -3.833 -5.778 1.00 0.00 H new ATOM 0 HD23 LEU A 9 7.754 -2.142 -5.224 1.00 0.00 H new ATOM 129 N ILE A 10 4.351 -1.108 -2.468 1.00 0.00 N ATOM 130 CA ILE A 10 4.293 0.011 -1.486 1.00 0.00 C ATOM 131 C ILE A 10 2.987 0.822 -1.773 1.00 0.00 C ATOM 132 O ILE A 10 2.659 1.083 -2.938 1.00 0.00 O ATOM 133 CB ILE A 10 5.629 0.846 -1.469 1.00 0.00 C ATOM 134 CG1 ILE A 10 5.899 1.427 -0.054 1.00 0.00 C ATOM 135 CG2 ILE A 10 5.788 1.970 -2.539 1.00 0.00 C ATOM 136 CD1 ILE A 10 7.367 1.798 0.185 1.00 0.00 C ATOM 0 H ILE A 10 4.470 -0.789 -3.429 1.00 0.00 H new ATOM 0 HA ILE A 10 4.229 -0.355 -0.461 1.00 0.00 H new ATOM 0 HB ILE A 10 6.379 0.106 -1.750 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.281 2.313 0.090 1.00 0.00 H new ATOM 0 HG13 ILE A 10 5.590 0.697 0.695 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.752 2.461 -2.410 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.734 1.533 -3.536 1.00 0.00 H new ATOM 0 HG23 ILE A 10 4.989 2.702 -2.419 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.482 2.197 1.193 1.00 0.00 H new ATOM 0 HD12 ILE A 10 7.990 0.910 0.073 1.00 0.00 H new ATOM 0 HD13 ILE A 10 7.675 2.551 -0.541 1.00 0.00 H new HETATM 148 N DAB A 11 2.256 1.244 -0.717 1.00 0.00 N HETATM 149 CA DAB A 11 0.986 2.029 -0.854 1.00 0.00 C HETATM 150 C DAB A 11 1.030 3.265 -1.816 1.00 0.00 C HETATM 151 O DAB A 11 0.145 3.377 -2.669 1.00 0.00 O HETATM 152 CB DAB A 11 0.477 2.390 0.578 1.00 0.00 C HETATM 153 CG DAB A 11 -0.980 2.896 0.731 1.00 0.00 C HETATM 154 ND DAB A 11 -1.185 4.286 0.270 1.00 0.00 N HETATM 0 HG3 DAB A 11 -1.643 2.237 0.171 1.00 0.00 H new HETATM 0 HG2 DAB A 11 -1.270 2.825 1.779 1.00 0.00 H new HETATM 0 HD1 DAB A 11 -0.401 4.819 -0.107 1.00 0.00 H new HETATM 0 HB3 DAB A 11 0.590 1.505 1.204 1.00 0.00 H new HETATM 0 HB2 DAB A 11 1.139 3.154 0.984 1.00 0.00 H new HETATM 0 HA DAB A 11 0.272 1.384 -1.366 1.00 0.00 H new HETATM 0 H2 DAB A 11 2.288 0.429 -0.105 1.00 0.00 H new ATOM 162 N THR A 12 2.040 4.157 -1.706 1.00 0.00 N ATOM 163 CA THR A 12 2.148 5.369 -2.567 1.00 0.00 C ATOM 164 C THR A 12 2.754 5.047 -3.972 1.00 0.00 C ATOM 165 O THR A 12 1.985 4.701 -4.869 1.00 0.00 O ATOM 166 CB THR A 12 2.793 6.571 -1.805 1.00 0.00 C ATOM 167 OG1 THR A 12 4.081 6.231 -1.298 1.00 0.00 O ATOM 168 CG2 THR A 12 1.945 7.119 -0.643 1.00 0.00 C ATOM 0 H THR A 12 2.797 4.065 -1.029 1.00 0.00 H new ATOM 0 HA THR A 12 1.140 5.715 -2.798 1.00 0.00 H new ATOM 0 HB THR A 12 2.865 7.357 -2.556 1.00 0.00 H new ATOM 0 HG1 THR A 12 4.461 7.002 -0.828 1.00 0.00 H new ATOM 0 HG21 THR A 12 2.469 7.950 -0.171 1.00 0.00 H new ATOM 0 HG22 THR A 12 0.985 7.465 -1.025 1.00 0.00 H new ATOM 0 HG23 THR A 12 1.781 6.330 0.091 1.00 0.00 H new ATOM 176 N THR A 13 4.083 5.147 -4.178 1.00 0.00 N ATOM 177 CA THR A 13 4.735 4.886 -5.499 1.00 0.00 C ATOM 178 C THR A 13 6.084 4.144 -5.267 1.00 0.00 C ATOM 179 O THR A 13 6.914 4.574 -4.456 1.00 0.00 O ATOM 180 CB THR A 13 4.927 6.241 -6.258 1.00 0.00 C ATOM 181 OG1 THR A 13 3.655 6.806 -6.562 1.00 0.00 O ATOM 182 CG2 THR A 13 5.683 6.160 -7.596 1.00 0.00 C ATOM 0 H THR A 13 4.741 5.409 -3.444 1.00 0.00 H new ATOM 0 HA THR A 13 4.107 4.246 -6.120 1.00 0.00 H new ATOM 0 HB THR A 13 5.528 6.839 -5.573 1.00 0.00 H new ATOM 0 HG1 THR A 13 2.954 6.139 -6.403 1.00 0.00 H new ATOM 0 HG21 THR A 13 5.757 7.156 -8.033 1.00 0.00 H new ATOM 0 HG22 THR A 13 6.684 5.763 -7.425 1.00 0.00 H new ATOM 0 HG23 THR A 13 5.144 5.503 -8.279 1.00 0.00 H new ATOM 190 N ALA A 14 6.308 3.047 -6.018 1.00 0.00 N ATOM 191 CA ALA A 14 7.554 2.243 -5.925 1.00 0.00 C ATOM 192 C ALA A 14 8.636 2.772 -6.894 1.00 0.00 C ATOM 193 O ALA A 14 9.706 3.243 -6.510 1.00 0.00 O ATOM 194 CB ALA A 14 7.234 0.756 -6.165 1.00 0.00 C ATOM 195 OXT ALA A 14 8.280 2.663 -8.216 1.00 0.00 O ATOM 0 H ALA A 14 5.640 2.692 -6.702 1.00 0.00 H new ATOM 0 HA ALA A 14 7.966 2.341 -4.920 1.00 0.00 H new ATOM 0 HB1 ALA A 14 8.151 0.171 -6.096 1.00 0.00 H new ATOM 0 HB2 ALA A 14 6.525 0.410 -5.413 1.00 0.00 H new ATOM 0 HB3 ALA A 14 6.799 0.633 -7.157 1.00 0.00 H new TER 202 ALA A 14