USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 101 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 5 DAB HD2 : A 5 DAB ND : A 11 ASP CG :(H bumps) USER MOD NoAdj-H: A 5 DAB HD1 : A 5 DAB ND : A 11 ASP CG :(H bumps) USER MOD NoAdj-H: A 5 DAB H2 : A 5 DAB N : A 4 GLY C :(H bumps) USER MOD NoAdj-H: A 5 DAB H : A 5 DAB N : A 4 GLY C :(H bumps) USER MOD Single : A 6 SER OG : rot -161:sc= 0.604 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 39:sc= 0.834 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 2.143 -7.371 -1.756 1.00 0.00 C HETATM 2 O ACE A 1 2.322 -6.395 -1.026 1.00 0.00 O HETATM 3 CH3 ACE A 1 1.752 -8.719 -1.158 1.00 0.00 C HETATM 0 H1 ACE A 1 0.789 -9.031 -1.563 1.00 0.00 H new HETATM 0 H2 ACE A 1 2.509 -9.462 -1.409 1.00 0.00 H new HETATM 0 H3 ACE A 1 1.678 -8.628 -0.074 1.00 0.00 H new ATOM 7 N ILE A 2 2.274 -7.353 -3.089 1.00 0.00 N ATOM 8 CA ILE A 2 2.644 -6.127 -3.860 1.00 0.00 C ATOM 9 C ILE A 2 1.441 -5.853 -4.815 1.00 0.00 C ATOM 10 O ILE A 2 1.368 -6.416 -5.912 1.00 0.00 O ATOM 11 CB ILE A 2 4.037 -6.281 -4.577 1.00 0.00 C ATOM 12 CG1 ILE A 2 5.238 -6.605 -3.633 1.00 0.00 C ATOM 13 CG2 ILE A 2 4.401 -5.075 -5.484 1.00 0.00 C ATOM 14 CD1 ILE A 2 5.585 -5.566 -2.550 1.00 0.00 C ATOM 0 H ILE A 2 2.130 -8.176 -3.674 1.00 0.00 H new ATOM 0 HA ILE A 2 2.800 -5.261 -3.216 1.00 0.00 H new ATOM 0 HB ILE A 2 3.881 -7.159 -5.203 1.00 0.00 H new ATOM 0 HG12 ILE A 2 5.031 -7.553 -3.137 1.00 0.00 H new ATOM 0 HG13 ILE A 2 6.123 -6.756 -4.252 1.00 0.00 H new ATOM 0 HG21 ILE A 2 5.373 -5.248 -5.946 1.00 0.00 H new ATOM 0 HG22 ILE A 2 3.644 -4.962 -6.261 1.00 0.00 H new ATOM 0 HG23 ILE A 2 4.442 -4.167 -4.883 1.00 0.00 H new ATOM 0 HD11 ILE A 2 6.437 -5.918 -1.968 1.00 0.00 H new ATOM 0 HD12 ILE A 2 5.836 -4.617 -3.024 1.00 0.00 H new ATOM 0 HD13 ILE A 2 4.728 -5.427 -1.891 1.00 0.00 H new ATOM 26 N TRP A 3 0.500 -4.994 -4.379 1.00 0.00 N ATOM 27 CA TRP A 3 -0.708 -4.637 -5.176 1.00 0.00 C ATOM 28 C TRP A 3 -1.232 -3.261 -4.677 1.00 0.00 C ATOM 29 O TRP A 3 -1.838 -3.172 -3.605 1.00 0.00 O ATOM 30 CB TRP A 3 -1.786 -5.766 -5.198 1.00 0.00 C ATOM 31 CG TRP A 3 -2.456 -6.177 -3.872 1.00 0.00 C ATOM 32 CD1 TRP A 3 -1.854 -6.905 -2.822 1.00 0.00 C ATOM 33 CD2 TRP A 3 -3.760 -5.952 -3.464 1.00 0.00 C ATOM 34 NE1 TRP A 3 -2.750 -7.135 -1.761 1.00 0.00 N ATOM 35 CE2 TRP A 3 -3.928 -6.541 -2.185 1.00 0.00 C ATOM 36 CE3 TRP A 3 -4.841 -5.281 -4.092 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -5.178 -6.465 -1.528 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -6.064 -5.218 -3.422 1.00 0.00 C ATOM 39 CH2 TRP A 3 -6.230 -5.798 -2.159 1.00 0.00 C ATOM 0 H TRP A 3 0.547 -4.527 -3.473 1.00 0.00 H new ATOM 0 HA TRP A 3 -0.437 -4.540 -6.227 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -2.574 -5.457 -5.884 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -1.323 -6.656 -5.624 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -0.829 -7.245 -2.832 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -2.573 -7.625 -0.884 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -4.720 -4.830 -5.066 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -5.316 -6.915 -0.556 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -6.898 -4.712 -3.887 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -7.188 -5.728 -1.664 1.00 0.00 H new ATOM 50 N GLY A 4 -0.982 -2.185 -5.446 1.00 0.00 N ATOM 51 CA GLY A 4 -1.413 -0.814 -5.070 1.00 0.00 C ATOM 52 C GLY A 4 -0.501 -0.185 -3.996 1.00 0.00 C ATOM 53 O GLY A 4 -0.871 -0.167 -2.818 1.00 0.00 O ATOM 0 H GLY A 4 -0.483 -2.233 -6.334 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.415 -0.181 -5.957 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -2.437 -0.847 -4.699 1.00 0.00 H new HETATM 57 N DAB A 5 0.668 0.330 -4.420 1.00 0.00 N HETATM 58 CA DAB A 5 1.665 0.938 -3.495 1.00 0.00 C HETATM 59 C DAB A 5 1.591 2.489 -3.508 1.00 0.00 C HETATM 60 O DAB A 5 1.684 3.118 -4.568 1.00 0.00 O HETATM 61 CB DAB A 5 3.103 0.417 -3.822 1.00 0.00 C HETATM 62 CG DAB A 5 4.051 0.235 -2.603 1.00 0.00 C HETATM 63 ND DAB A 5 3.582 -0.755 -1.601 1.00 0.00 N HETATM 0 HG3 DAB A 5 5.033 -0.070 -2.965 1.00 0.00 H new HETATM 0 HG2 DAB A 5 4.178 1.199 -2.111 1.00 0.00 H new HETATM 0 HB3 DAB A 5 3.014 -0.541 -4.335 1.00 0.00 H new HETATM 0 HB2 DAB A 5 3.570 1.111 -4.521 1.00 0.00 H new HETATM 0 HA DAB A 5 1.420 0.626 -2.480 1.00 0.00 H new ATOM 71 N SER A 6 1.432 3.083 -2.314 1.00 0.00 N ATOM 72 CA SER A 6 1.364 4.562 -2.139 1.00 0.00 C ATOM 73 C SER A 6 2.344 4.983 -1.004 1.00 0.00 C ATOM 74 O SER A 6 1.927 5.268 0.124 1.00 0.00 O ATOM 75 CB SER A 6 -0.102 5.018 -1.927 1.00 0.00 C ATOM 76 OG SER A 6 -0.691 4.449 -0.760 1.00 0.00 O ATOM 0 H SER A 6 1.346 2.564 -1.440 1.00 0.00 H new ATOM 0 HA SER A 6 1.691 5.078 -3.042 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.133 6.105 -1.852 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.694 4.742 -2.800 1.00 0.00 H new ATOM 0 HG SER A 6 -1.667 4.511 -0.823 1.00 0.00 H new ATOM 82 N GLY A 7 3.653 5.020 -1.322 1.00 0.00 N ATOM 83 CA GLY A 7 4.712 5.384 -0.354 1.00 0.00 C ATOM 84 C GLY A 7 5.816 4.314 -0.346 1.00 0.00 C ATOM 85 O GLY A 7 6.735 4.374 -1.167 1.00 0.00 O ATOM 0 H GLY A 7 4.007 4.800 -2.253 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.137 6.353 -0.616 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.284 5.483 0.644 1.00 0.00 H new ATOM 89 N LYS A 8 5.725 3.352 0.591 1.00 0.00 N ATOM 90 CA LYS A 8 6.720 2.248 0.717 1.00 0.00 C ATOM 91 C LYS A 8 6.072 0.985 1.366 1.00 0.00 C ATOM 92 O LYS A 8 5.872 -0.008 0.661 1.00 0.00 O ATOM 93 CB LYS A 8 8.036 2.734 1.400 1.00 0.00 C ATOM 94 CG LYS A 8 9.203 1.717 1.350 1.00 0.00 C ATOM 95 CD LYS A 8 10.554 2.246 1.877 1.00 0.00 C ATOM 96 CE LYS A 8 10.616 2.434 3.406 1.00 0.00 C ATOM 97 NZ LYS A 8 11.951 2.903 3.829 1.00 0.00 N ATOM 0 H LYS A 8 4.973 3.309 1.279 1.00 0.00 H new ATOM 0 HA LYS A 8 7.030 1.934 -0.280 1.00 0.00 H new ATOM 0 HB2 LYS A 8 8.357 3.659 0.922 1.00 0.00 H new ATOM 0 HB3 LYS A 8 7.823 2.971 2.442 1.00 0.00 H new ATOM 0 HG2 LYS A 8 8.923 0.838 1.930 1.00 0.00 H new ATOM 0 HG3 LYS A 8 9.336 1.390 0.319 1.00 0.00 H new ATOM 0 HD2 LYS A 8 11.342 1.555 1.577 1.00 0.00 H new ATOM 0 HD3 LYS A 8 10.767 3.201 1.397 1.00 0.00 H new ATOM 0 HE2 LYS A 8 9.859 3.153 3.718 1.00 0.00 H new ATOM 0 HE3 LYS A 8 10.384 1.491 3.901 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 11.966 3.022 4.862 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 12.669 2.204 3.550 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 12.159 3.814 3.373 1.00 0.00 H new ATOM 111 N LEU A 9 5.746 1.007 2.677 1.00 0.00 N ATOM 112 CA LEU A 9 5.142 -0.163 3.384 1.00 0.00 C ATOM 113 C LEU A 9 3.627 -0.443 3.106 1.00 0.00 C ATOM 114 O LEU A 9 3.208 -1.586 3.313 1.00 0.00 O ATOM 115 CB LEU A 9 5.412 -0.102 4.926 1.00 0.00 C ATOM 116 CG LEU A 9 6.867 -0.116 5.485 1.00 0.00 C ATOM 117 CD1 LEU A 9 7.745 -1.245 4.909 1.00 0.00 C ATOM 118 CD2 LEU A 9 7.586 1.243 5.396 1.00 0.00 C ATOM 0 H LEU A 9 5.888 1.821 3.275 1.00 0.00 H new ATOM 0 HA LEU A 9 5.660 -1.014 2.942 1.00 0.00 H new ATOM 0 HB2 LEU A 9 4.935 0.805 5.299 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.888 -0.946 5.376 1.00 0.00 H new ATOM 0 HG LEU A 9 6.729 -0.330 6.545 1.00 0.00 H new ATOM 0 HD11 LEU A 9 8.742 -1.189 5.345 1.00 0.00 H new ATOM 0 HD12 LEU A 9 7.298 -2.210 5.147 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.816 -1.135 3.827 1.00 0.00 H new ATOM 0 HD21 LEU A 9 8.592 1.150 5.805 1.00 0.00 H new ATOM 0 HD22 LEU A 9 7.646 1.556 4.353 1.00 0.00 H new ATOM 0 HD23 LEU A 9 7.030 1.987 5.967 1.00 0.00 H new ATOM 130 N ILE A 10 2.808 0.535 2.651 1.00 0.00 N ATOM 131 CA ILE A 10 1.356 0.322 2.368 1.00 0.00 C ATOM 132 C ILE A 10 1.163 -0.217 0.911 1.00 0.00 C ATOM 133 O ILE A 10 0.935 0.549 -0.028 1.00 0.00 O ATOM 134 CB ILE A 10 0.517 1.594 2.766 1.00 0.00 C ATOM 135 CG1 ILE A 10 -1.027 1.388 2.696 1.00 0.00 C ATOM 136 CG2 ILE A 10 0.886 2.894 2.004 1.00 0.00 C ATOM 137 CD1 ILE A 10 -1.606 0.419 3.741 1.00 0.00 C ATOM 0 H ILE A 10 3.125 1.487 2.469 1.00 0.00 H new ATOM 0 HA ILE A 10 0.947 -0.464 3.002 1.00 0.00 H new ATOM 0 HB ILE A 10 0.807 1.729 3.808 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.513 2.357 2.814 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -1.284 1.021 1.702 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.252 3.711 2.350 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.931 3.141 2.191 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.734 2.745 0.935 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -2.685 0.344 3.609 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.156 -0.565 3.613 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -1.388 0.791 4.742 1.00 0.00 H new ATOM 149 N ASP A 11 1.272 -1.551 0.748 1.00 0.00 N ATOM 150 CA ASP A 11 1.118 -2.237 -0.570 1.00 0.00 C ATOM 151 C ASP A 11 -0.117 -3.191 -0.538 1.00 0.00 C ATOM 152 O ASP A 11 0.000 -4.420 -0.579 1.00 0.00 O ATOM 153 CB ASP A 11 2.490 -2.886 -0.953 1.00 0.00 C ATOM 154 CG ASP A 11 3.401 -2.057 -1.890 1.00 0.00 C ATOM 155 OD1 ASP A 11 3.878 -2.589 -2.895 1.00 0.00 O ATOM 0 H ASP A 11 1.469 -2.190 1.518 1.00 0.00 H new ATOM 0 HA ASP A 11 0.887 -1.542 -1.377 1.00 0.00 H new ATOM 0 HB2 ASP A 11 3.040 -3.091 -0.035 1.00 0.00 H new ATOM 0 HB3 ASP A 11 2.293 -3.847 -1.429 1.00 0.00 H new ATOM 160 N THR A 12 -1.317 -2.581 -0.475 1.00 0.00 N ATOM 161 CA THR A 12 -2.630 -3.283 -0.440 1.00 0.00 C ATOM 162 C THR A 12 -3.728 -2.351 -1.050 1.00 0.00 C ATOM 163 O THR A 12 -4.435 -2.772 -1.968 1.00 0.00 O ATOM 164 CB THR A 12 -2.968 -3.902 0.955 1.00 0.00 C ATOM 165 OG1 THR A 12 -4.197 -4.614 0.879 1.00 0.00 O ATOM 166 CG2 THR A 12 -3.057 -2.941 2.155 1.00 0.00 C ATOM 0 H THR A 12 -1.410 -1.566 -0.446 1.00 0.00 H new ATOM 0 HA THR A 12 -2.582 -4.169 -1.072 1.00 0.00 H new ATOM 0 HB THR A 12 -2.106 -4.537 1.159 1.00 0.00 H new ATOM 0 HG1 THR A 12 -4.248 -5.088 0.023 1.00 0.00 H new ATOM 0 HG21 THR A 12 -3.298 -3.505 3.056 1.00 0.00 H new ATOM 0 HG22 THR A 12 -2.101 -2.435 2.288 1.00 0.00 H new ATOM 0 HG23 THR A 12 -3.836 -2.201 1.972 1.00 0.00 H new ATOM 174 N THR A 13 -3.879 -1.111 -0.540 1.00 0.00 N ATOM 175 CA THR A 13 -4.865 -0.117 -1.039 1.00 0.00 C ATOM 176 C THR A 13 -4.062 1.201 -1.253 1.00 0.00 C ATOM 177 O THR A 13 -3.533 1.782 -0.298 1.00 0.00 O ATOM 178 CB THR A 13 -6.055 0.030 -0.042 1.00 0.00 C ATOM 179 OG1 THR A 13 -6.687 -1.232 0.161 1.00 0.00 O ATOM 180 CG2 THR A 13 -7.150 1.003 -0.512 1.00 0.00 C ATOM 0 H THR A 13 -3.317 -0.764 0.237 1.00 0.00 H new ATOM 0 HA THR A 13 -5.330 -0.421 -1.977 1.00 0.00 H new ATOM 0 HB THR A 13 -5.609 0.425 0.871 1.00 0.00 H new ATOM 0 HG1 THR A 13 -7.431 -1.128 0.790 1.00 0.00 H new ATOM 0 HG21 THR A 13 -7.941 1.049 0.236 1.00 0.00 H new ATOM 0 HG22 THR A 13 -6.721 1.996 -0.648 1.00 0.00 H new ATOM 0 HG23 THR A 13 -7.565 0.654 -1.458 1.00 0.00 H new ATOM 188 N ALA A 14 -3.989 1.675 -2.513 1.00 0.00 N ATOM 189 CA ALA A 14 -3.257 2.916 -2.865 1.00 0.00 C ATOM 190 C ALA A 14 -4.065 4.185 -2.500 1.00 0.00 C ATOM 191 O ALA A 14 -5.111 4.518 -3.060 1.00 0.00 O ATOM 192 CB ALA A 14 -2.909 2.887 -4.363 1.00 0.00 C ATOM 193 OXT ALA A 14 -3.490 4.890 -1.474 1.00 0.00 O ATOM 0 H ALA A 14 -4.430 1.216 -3.310 1.00 0.00 H new ATOM 0 HA ALA A 14 -2.337 2.958 -2.281 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.371 3.797 -4.629 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.283 2.020 -4.574 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.826 2.824 -4.948 1.00 0.00 H new TER 200 ALA A 14