USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 101 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 CB :(H bumps) USER MOD NoAdj-H: A 11 SET H2 : A 11 SET NT : A 5 GLU CD :(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 GLU CD :(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 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 7.631 1.132 -1.554 1.00 0.00 C HETATM 2 O ACE A 1 7.264 2.298 -1.714 1.00 0.00 O HETATM 3 CH3 ACE A 1 9.020 0.693 -2.004 1.00 0.00 C HETATM 0 H1 ACE A 1 9.581 0.324 -1.145 1.00 0.00 H new HETATM 0 H2 ACE A 1 8.928 -0.101 -2.745 1.00 0.00 H new HETATM 0 H3 ACE A 1 9.545 1.541 -2.443 1.00 0.00 H new ATOM 7 N ILE A 2 6.869 0.176 -1.000 1.00 0.00 N ATOM 8 CA ILE A 2 5.488 0.421 -0.494 1.00 0.00 C ATOM 9 C ILE A 2 5.538 1.103 0.907 1.00 0.00 C ATOM 10 O ILE A 2 6.328 0.734 1.782 1.00 0.00 O ATOM 11 CB ILE A 2 4.553 -0.846 -0.562 1.00 0.00 C ATOM 12 CG1 ILE A 2 5.094 -2.196 0.007 1.00 0.00 C ATOM 13 CG2 ILE A 2 4.047 -1.081 -2.008 1.00 0.00 C ATOM 14 CD1 ILE A 2 5.171 -2.307 1.536 1.00 0.00 C ATOM 0 H ILE A 2 7.181 -0.788 -0.885 1.00 0.00 H new ATOM 0 HA ILE A 2 5.006 1.122 -1.176 1.00 0.00 H new ATOM 0 HB ILE A 2 3.753 -0.569 0.124 1.00 0.00 H new ATOM 0 HG12 ILE A 2 4.460 -3.002 -0.363 1.00 0.00 H new ATOM 0 HG13 ILE A 2 6.092 -2.363 -0.399 1.00 0.00 H new ATOM 0 HG21 ILE A 2 3.404 -1.961 -2.030 1.00 0.00 H new ATOM 0 HG22 ILE A 2 3.483 -0.210 -2.342 1.00 0.00 H new ATOM 0 HG23 ILE A 2 4.898 -1.237 -2.670 1.00 0.00 H new ATOM 0 HD11 ILE A 2 5.561 -3.287 1.810 1.00 0.00 H new ATOM 0 HD12 ILE A 2 5.832 -1.532 1.924 1.00 0.00 H new ATOM 0 HD13 ILE A 2 4.175 -2.181 1.961 1.00 0.00 H new ATOM 26 N TRP A 3 4.690 2.129 1.083 1.00 0.00 N ATOM 27 CA TRP A 3 4.615 2.920 2.340 1.00 0.00 C ATOM 28 C TRP A 3 3.114 3.074 2.711 1.00 0.00 C ATOM 29 O TRP A 3 2.348 3.737 2.001 1.00 0.00 O ATOM 30 CB TRP A 3 5.313 4.304 2.203 1.00 0.00 C ATOM 31 CG TRP A 3 6.798 4.281 1.785 1.00 0.00 C ATOM 32 CD1 TRP A 3 7.835 3.584 2.444 1.00 0.00 C ATOM 33 CD2 TRP A 3 7.378 4.804 0.641 1.00 0.00 C ATOM 34 NE1 TRP A 3 9.049 3.655 1.738 1.00 0.00 N ATOM 35 CE2 TRP A 3 8.741 4.409 0.619 1.00 0.00 C ATOM 36 CE3 TRP A 3 6.835 5.557 -0.431 1.00 0.00 C ATOM 37 CZ2 TRP A 3 9.565 4.758 -0.478 1.00 0.00 C ATOM 38 CZ3 TRP A 3 7.668 5.895 -1.499 1.00 0.00 C ATOM 39 CH2 TRP A 3 9.012 5.503 -1.522 1.00 0.00 C ATOM 0 H TRP A 3 4.035 2.440 0.365 1.00 0.00 H new ATOM 0 HA TRP A 3 5.149 2.398 3.134 1.00 0.00 H new ATOM 0 HB2 TRP A 3 4.761 4.895 1.472 1.00 0.00 H new ATOM 0 HB3 TRP A 3 5.234 4.823 3.158 1.00 0.00 H new ATOM 0 HD1 TRP A 3 7.710 3.059 3.379 1.00 0.00 H new ATOM 0 HE1 TRP A 3 9.948 3.246 1.992 1.00 0.00 H new ATOM 0 HE3 TRP A 3 5.799 5.862 -0.421 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 10.601 4.454 -0.507 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 7.269 6.469 -2.322 1.00 0.00 H new ATOM 0 HH2 TRP A 3 9.632 5.782 -2.361 1.00 0.00 H new ATOM 50 N GLY A 4 2.708 2.449 3.828 1.00 0.00 N ATOM 51 CA GLY A 4 1.307 2.485 4.314 1.00 0.00 C ATOM 52 C GLY A 4 0.453 1.314 3.774 1.00 0.00 C ATOM 53 O GLY A 4 -0.433 1.559 2.952 1.00 0.00 O ATOM 0 H GLY A 4 3.334 1.905 4.422 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.305 2.457 5.404 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.849 3.429 4.018 1.00 0.00 H new ATOM 57 N GLU A 5 0.704 0.062 4.224 1.00 0.00 N ATOM 58 CA GLU A 5 -0.055 -1.131 3.756 1.00 0.00 C ATOM 59 C GLU A 5 -0.256 -2.085 4.965 1.00 0.00 C ATOM 60 O GLU A 5 0.580 -2.952 5.242 1.00 0.00 O ATOM 61 CB GLU A 5 0.711 -1.751 2.555 1.00 0.00 C ATOM 62 CG GLU A 5 0.069 -2.981 1.868 1.00 0.00 C ATOM 63 CD GLU A 5 0.670 -3.247 0.470 1.00 0.00 C ATOM 64 OE1 GLU A 5 1.885 -3.162 0.278 1.00 0.00 O ATOM 0 H GLU A 5 1.426 -0.152 4.911 1.00 0.00 H new ATOM 0 HA GLU A 5 -1.053 -0.888 3.391 1.00 0.00 H new ATOM 0 HB2 GLU A 5 0.845 -0.974 1.802 1.00 0.00 H new ATOM 0 HB3 GLU A 5 1.705 -2.036 2.899 1.00 0.00 H new ATOM 0 HG2 GLU A 5 0.210 -3.861 2.496 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -1.006 -2.824 1.776 1.00 0.00 H new ATOM 71 N SER A 6 -1.374 -1.894 5.690 1.00 0.00 N ATOM 72 CA SER A 6 -1.727 -2.716 6.875 1.00 0.00 C ATOM 73 C SER A 6 -3.276 -2.754 6.973 1.00 0.00 C ATOM 74 O SER A 6 -3.904 -1.807 7.461 1.00 0.00 O ATOM 75 CB SER A 6 -1.053 -2.152 8.151 1.00 0.00 C ATOM 76 OG SER A 6 -1.314 -2.992 9.271 1.00 0.00 O ATOM 0 H SER A 6 -2.059 -1.169 5.476 1.00 0.00 H new ATOM 0 HA SER A 6 -1.356 -3.736 6.774 1.00 0.00 H new ATOM 0 HB2 SER A 6 0.023 -2.070 7.994 1.00 0.00 H new ATOM 0 HB3 SER A 6 -1.424 -1.146 8.350 1.00 0.00 H new ATOM 0 HG SER A 6 -0.879 -2.621 10.067 1.00 0.00 H new ATOM 82 N GLY A 7 -3.882 -3.852 6.486 1.00 0.00 N ATOM 83 CA GLY A 7 -5.357 -4.026 6.505 1.00 0.00 C ATOM 84 C GLY A 7 -6.012 -3.764 5.137 1.00 0.00 C ATOM 85 O GLY A 7 -6.446 -4.708 4.470 1.00 0.00 O ATOM 0 H GLY A 7 -3.378 -4.636 6.073 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.593 -5.040 6.826 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.788 -3.349 7.243 1.00 0.00 H new ATOM 89 N LYS A 8 -6.086 -2.482 4.731 1.00 0.00 N ATOM 90 CA LYS A 8 -6.678 -2.072 3.427 1.00 0.00 C ATOM 91 C LYS A 8 -5.742 -2.474 2.243 1.00 0.00 C ATOM 92 O LYS A 8 -4.534 -2.209 2.277 1.00 0.00 O ATOM 93 CB LYS A 8 -6.943 -0.542 3.474 1.00 0.00 C ATOM 94 CG LYS A 8 -7.779 0.013 2.297 1.00 0.00 C ATOM 95 CD LYS A 8 -7.965 1.541 2.365 1.00 0.00 C ATOM 96 CE LYS A 8 -8.762 2.090 1.167 1.00 0.00 C ATOM 97 NZ LYS A 8 -8.908 3.558 1.256 1.00 0.00 N ATOM 0 H LYS A 8 -5.742 -1.700 5.288 1.00 0.00 H new ATOM 0 HA LYS A 8 -7.623 -2.589 3.258 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -7.455 -0.306 4.407 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -5.985 -0.023 3.496 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -7.293 -0.248 1.357 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -8.757 -0.468 2.294 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -8.480 1.801 3.290 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -6.987 2.022 2.399 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -8.256 1.827 0.238 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -9.747 1.624 1.137 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -9.449 3.903 0.437 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -9.411 3.804 2.132 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -7.967 4.001 1.261 1.00 0.00 H new ATOM 111 N LEU A 9 -6.323 -3.092 1.195 1.00 0.00 N ATOM 112 CA LEU A 9 -5.558 -3.549 0.000 1.00 0.00 C ATOM 113 C LEU A 9 -5.321 -2.366 -0.991 1.00 0.00 C ATOM 114 O LEU A 9 -6.102 -2.123 -1.916 1.00 0.00 O ATOM 115 CB LEU A 9 -6.311 -4.774 -0.619 1.00 0.00 C ATOM 116 CG LEU A 9 -5.571 -5.723 -1.615 1.00 0.00 C ATOM 117 CD1 LEU A 9 -6.484 -6.916 -1.969 1.00 0.00 C ATOM 118 CD2 LEU A 9 -5.100 -5.055 -2.924 1.00 0.00 C ATOM 0 H LEU A 9 -7.322 -3.290 1.145 1.00 0.00 H new ATOM 0 HA LEU A 9 -4.557 -3.884 0.272 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -6.668 -5.387 0.209 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -7.191 -4.388 -1.133 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.669 -6.040 -1.093 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -5.966 -7.577 -2.664 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -6.732 -7.466 -1.061 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -7.400 -6.548 -2.432 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -4.598 -5.793 -3.549 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -5.961 -4.653 -3.458 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -4.408 -4.246 -2.691 1.00 0.00 H new ATOM 130 N ILE A 10 -4.218 -1.637 -0.757 1.00 0.00 N ATOM 131 CA ILE A 10 -3.777 -0.478 -1.584 1.00 0.00 C ATOM 132 C ILE A 10 -2.213 -0.547 -1.668 1.00 0.00 C ATOM 133 O ILE A 10 -1.504 0.352 -1.206 1.00 0.00 O ATOM 134 CB ILE A 10 -4.371 0.899 -1.088 1.00 0.00 C ATOM 135 CG1 ILE A 10 -4.437 1.197 0.445 1.00 0.00 C ATOM 136 CG2 ILE A 10 -5.776 1.145 -1.691 1.00 0.00 C ATOM 137 CD1 ILE A 10 -3.101 1.427 1.164 1.00 0.00 C ATOM 0 H ILE A 10 -3.590 -1.831 0.023 1.00 0.00 H new ATOM 0 HA ILE A 10 -4.181 -0.540 -2.595 1.00 0.00 H new ATOM 0 HB ILE A 10 -3.612 1.590 -1.455 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -5.059 2.080 0.593 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -4.945 0.364 0.931 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -6.163 2.099 -1.334 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -5.707 1.165 -2.779 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -6.449 0.344 -1.385 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.285 1.623 2.220 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.476 0.540 1.063 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -2.591 2.282 0.720 1.00 0.00 H new HETATM 149 N SET A 11 -1.670 -1.604 -2.315 1.00 0.00 N HETATM 150 CA SET A 11 -0.195 -1.825 -2.427 1.00 0.00 C HETATM 151 CB SET A 11 0.366 -1.474 -3.843 1.00 0.00 C HETATM 152 OG SET A 11 0.982 -2.316 -4.505 1.00 0.00 O HETATM 153 NT SET A 11 -0.204 -3.504 -0.512 1.00 0.00 N HETATM 154 C SET A 11 0.127 -3.279 -1.947 1.00 0.00 C HETATM 0 HA SET A 11 0.331 -1.130 -1.773 1.00 0.00 H new ATOM 160 N THR A 12 0.169 -0.216 -4.299 1.00 0.00 N ATOM 161 CA THR A 12 0.669 0.275 -5.616 1.00 0.00 C ATOM 162 C THR A 12 1.461 1.594 -5.301 1.00 0.00 C ATOM 163 O THR A 12 0.971 2.692 -5.582 1.00 0.00 O ATOM 164 CB THR A 12 -0.528 0.438 -6.606 1.00 0.00 C ATOM 165 OG1 THR A 12 -1.224 -0.798 -6.746 1.00 0.00 O ATOM 166 CG2 THR A 12 -0.117 0.866 -8.027 1.00 0.00 C ATOM 0 HA THR A 12 1.341 -0.418 -6.122 1.00 0.00 H new ATOM 0 HB THR A 12 -1.145 1.223 -6.168 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.973 -0.683 -7.367 1.00 0.00 H new ATOM 0 HG21 THR A 12 -1.006 0.956 -8.651 1.00 0.00 H new ATOM 0 HG22 THR A 12 0.395 1.827 -7.984 1.00 0.00 H new ATOM 0 HG23 THR A 12 0.551 0.118 -8.453 1.00 0.00 H new ATOM 174 N THR A 13 2.668 1.503 -4.688 1.00 0.00 N ATOM 175 CA THR A 13 3.494 2.690 -4.324 1.00 0.00 C ATOM 176 C THR A 13 4.988 2.296 -4.530 1.00 0.00 C ATOM 177 O THR A 13 5.464 1.299 -3.977 1.00 0.00 O ATOM 178 CB THR A 13 3.174 3.141 -2.861 1.00 0.00 C ATOM 179 OG1 THR A 13 1.811 3.545 -2.765 1.00 0.00 O ATOM 180 CG2 THR A 13 4.013 4.319 -2.340 1.00 0.00 C ATOM 0 H THR A 13 3.097 0.613 -4.432 1.00 0.00 H new ATOM 0 HA THR A 13 3.268 3.549 -4.956 1.00 0.00 H new ATOM 0 HB THR A 13 3.411 2.267 -2.254 1.00 0.00 H new ATOM 0 HG1 THR A 13 1.617 3.825 -1.846 1.00 0.00 H new ATOM 0 HG21 THR A 13 3.715 4.554 -1.318 1.00 0.00 H new ATOM 0 HG22 THR A 13 5.069 4.049 -2.357 1.00 0.00 H new ATOM 0 HG23 THR A 13 3.851 5.190 -2.975 1.00 0.00 H new ATOM 188 N ALA A 14 5.715 3.107 -5.321 1.00 0.00 N ATOM 189 CA ALA A 14 7.153 2.884 -5.615 1.00 0.00 C ATOM 190 C ALA A 14 8.026 3.884 -4.826 1.00 0.00 C ATOM 191 O ALA A 14 7.864 5.105 -4.839 1.00 0.00 O ATOM 192 CB ALA A 14 7.376 3.027 -7.131 1.00 0.00 C ATOM 193 OXT ALA A 14 9.015 3.257 -4.116 1.00 0.00 O ATOM 0 H ALA A 14 5.329 3.934 -5.776 1.00 0.00 H new ATOM 0 HA ALA A 14 7.444 1.881 -5.304 1.00 0.00 H new ATOM 0 HB1 ALA A 14 8.429 2.865 -7.361 1.00 0.00 H new ATOM 0 HB2 ALA A 14 6.772 2.289 -7.659 1.00 0.00 H new ATOM 0 HB3 ALA A 14 7.085 4.028 -7.449 1.00 0.00 H new TER 200 ALA A 14