USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, rem=0, adj=4 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 Single : A 6 SER OG : rot 86:sc= 0.754 USER MOD Single : A 8 LYS NZ :NH3+ -154:sc= 0 (180deg=-0.238) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.00198 USER MOD Single : A 13 THR OG1 : rot -86:sc= 0.746 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -8.174 -0.281 -5.499 1.00 0.00 C HETATM 2 O ACE A 1 -7.567 -1.331 -5.271 1.00 0.00 O HETATM 3 CH3 ACE A 1 -9.197 0.253 -4.503 1.00 0.00 C HETATM 0 H1 ACE A 1 -8.890 1.242 -4.161 1.00 0.00 H new HETATM 0 H2 ACE A 1 -10.172 0.322 -4.985 1.00 0.00 H new HETATM 0 H3 ACE A 1 -9.261 -0.422 -3.650 1.00 0.00 H new ATOM 7 N ILE A 2 -7.998 0.469 -6.597 1.00 0.00 N ATOM 8 CA ILE A 2 -7.038 0.105 -7.682 1.00 0.00 C ATOM 9 C ILE A 2 -5.818 1.067 -7.545 1.00 0.00 C ATOM 10 O ILE A 2 -5.838 2.204 -8.029 1.00 0.00 O ATOM 11 CB ILE A 2 -7.707 0.094 -9.106 1.00 0.00 C ATOM 12 CG1 ILE A 2 -8.991 -0.785 -9.235 1.00 0.00 C ATOM 13 CG2 ILE A 2 -6.708 -0.283 -10.232 1.00 0.00 C ATOM 14 CD1 ILE A 2 -8.851 -2.286 -8.916 1.00 0.00 C ATOM 0 H ILE A 2 -8.504 1.337 -6.769 1.00 0.00 H new ATOM 0 HA ILE A 2 -6.694 -0.923 -7.572 1.00 0.00 H new ATOM 0 HB ILE A 2 -8.026 1.129 -9.231 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -9.753 -0.369 -8.576 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -9.365 -0.690 -10.254 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -7.223 -0.275 -11.193 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -5.892 0.440 -10.252 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -6.306 -1.279 -10.044 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -9.816 -2.777 -9.045 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -8.122 -2.735 -9.591 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -8.516 -2.409 -7.886 1.00 0.00 H new ATOM 26 N TRP A 3 -4.768 0.583 -6.863 1.00 0.00 N ATOM 27 CA TRP A 3 -3.511 1.340 -6.624 1.00 0.00 C ATOM 28 C TRP A 3 -2.389 0.314 -6.291 1.00 0.00 C ATOM 29 O TRP A 3 -2.561 -0.523 -5.400 1.00 0.00 O ATOM 30 CB TRP A 3 -3.654 2.459 -5.540 1.00 0.00 C ATOM 31 CG TRP A 3 -4.174 2.078 -4.141 1.00 0.00 C ATOM 32 CD1 TRP A 3 -5.513 2.207 -3.711 1.00 0.00 C ATOM 33 CD2 TRP A 3 -3.477 1.612 -3.037 1.00 0.00 C ATOM 34 NE1 TRP A 3 -5.668 1.845 -2.362 1.00 0.00 N ATOM 35 CE2 TRP A 3 -4.396 1.466 -1.967 1.00 0.00 C ATOM 36 CE3 TRP A 3 -2.106 1.300 -2.850 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -3.950 1.005 -0.704 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -1.692 0.844 -1.599 1.00 0.00 C ATOM 39 CH2 TRP A 3 -2.597 0.702 -0.541 1.00 0.00 C ATOM 0 H TRP A 3 -4.759 -0.352 -6.455 1.00 0.00 H new ATOM 0 HA TRP A 3 -3.249 1.889 -7.528 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -2.675 2.922 -5.413 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -4.319 3.224 -5.942 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -6.321 2.544 -4.343 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -6.521 1.858 -1.803 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -1.399 1.413 -3.658 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -4.643 0.890 0.116 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -0.653 0.596 -1.443 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -2.243 0.352 0.417 1.00 0.00 H new ATOM 50 N GLY A 4 -1.232 0.382 -6.982 1.00 0.00 N ATOM 51 CA GLY A 4 -0.092 -0.542 -6.727 1.00 0.00 C ATOM 52 C GLY A 4 0.519 -0.425 -5.311 1.00 0.00 C ATOM 53 O GLY A 4 0.340 -1.331 -4.492 1.00 0.00 O ATOM 0 H GLY A 4 -1.057 1.063 -7.720 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.429 -1.567 -6.881 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.688 -0.349 -7.463 1.00 0.00 H new HETATM 57 N DAB A 5 1.227 0.685 -5.040 1.00 0.00 N HETATM 58 CA DAB A 5 1.835 0.943 -3.710 1.00 0.00 C HETATM 59 C DAB A 5 1.811 2.473 -3.449 1.00 0.00 C HETATM 60 O DAB A 5 2.383 3.258 -4.215 1.00 0.00 O HETATM 61 CB DAB A 5 3.259 0.329 -3.589 1.00 0.00 C HETATM 62 CG DAB A 5 3.789 0.174 -2.139 1.00 0.00 C HETATM 63 ND DAB A 5 2.957 -0.697 -1.275 1.00 0.00 N HETATM 0 HG3 DAB A 5 4.801 -0.230 -2.176 1.00 0.00 H new HETATM 0 HG2 DAB A 5 3.857 1.161 -1.682 1.00 0.00 H new HETATM 0 HB3 DAB A 5 3.256 -0.652 -4.065 1.00 0.00 H new HETATM 0 HB2 DAB A 5 3.955 0.953 -4.149 1.00 0.00 H new HETATM 0 HA DAB A 5 1.250 0.446 -2.936 1.00 0.00 H new HETATM 0 H DAB A 5 0.884 1.463 -5.603 1.00 0.00 H new ATOM 71 N SER A 6 1.154 2.879 -2.348 1.00 0.00 N ATOM 72 CA SER A 6 1.032 4.309 -1.957 1.00 0.00 C ATOM 73 C SER A 6 2.109 4.643 -0.885 1.00 0.00 C ATOM 74 O SER A 6 1.849 4.590 0.322 1.00 0.00 O ATOM 75 CB SER A 6 -0.416 4.582 -1.484 1.00 0.00 C ATOM 76 OG SER A 6 -1.341 4.472 -2.561 1.00 0.00 O ATOM 0 H SER A 6 0.693 2.236 -1.704 1.00 0.00 H new ATOM 0 HA SER A 6 1.219 4.969 -2.804 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.684 3.875 -0.698 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.477 5.580 -1.050 1.00 0.00 H new ATOM 0 HG SER A 6 -1.618 3.537 -2.660 1.00 0.00 H new ATOM 82 N GLY A 7 3.328 4.978 -1.349 1.00 0.00 N ATOM 83 CA GLY A 7 4.465 5.316 -0.466 1.00 0.00 C ATOM 84 C GLY A 7 5.582 4.268 -0.592 1.00 0.00 C ATOM 85 O GLY A 7 6.430 4.374 -1.481 1.00 0.00 O ATOM 0 H GLY A 7 3.554 5.022 -2.343 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.853 6.301 -0.726 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.125 5.370 0.568 1.00 0.00 H new ATOM 89 N LYS A 8 5.576 3.273 0.313 1.00 0.00 N ATOM 90 CA LYS A 8 6.594 2.182 0.323 1.00 0.00 C ATOM 91 C LYS A 8 6.078 0.928 1.093 1.00 0.00 C ATOM 92 O LYS A 8 5.844 -0.106 0.461 1.00 0.00 O ATOM 93 CB LYS A 8 7.990 2.694 0.810 1.00 0.00 C ATOM 94 CG LYS A 8 9.176 1.703 0.709 1.00 0.00 C ATOM 95 CD LYS A 8 9.548 1.160 -0.692 1.00 0.00 C ATOM 96 CE LYS A 8 10.130 2.172 -1.702 1.00 0.00 C ATOM 97 NZ LYS A 8 9.090 2.947 -2.414 1.00 0.00 N ATOM 0 H LYS A 8 4.879 3.193 1.053 1.00 0.00 H new ATOM 0 HA LYS A 8 6.750 1.855 -0.705 1.00 0.00 H new ATOM 0 HB2 LYS A 8 8.243 3.585 0.236 1.00 0.00 H new ATOM 0 HB3 LYS A 8 7.894 3.002 1.851 1.00 0.00 H new ATOM 0 HG2 LYS A 8 10.057 2.193 1.123 1.00 0.00 H new ATOM 0 HG3 LYS A 8 8.955 0.850 1.350 1.00 0.00 H new ATOM 0 HD2 LYS A 8 10.272 0.356 -0.563 1.00 0.00 H new ATOM 0 HD3 LYS A 8 8.655 0.717 -1.132 1.00 0.00 H new ATOM 0 HE2 LYS A 8 10.791 2.861 -1.176 1.00 0.00 H new ATOM 0 HE3 LYS A 8 10.740 1.638 -2.431 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 9.459 3.260 -3.334 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 8.252 2.349 -2.562 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 8.826 3.778 -1.846 1.00 0.00 H new ATOM 111 N LEU A 9 5.914 1.002 2.432 1.00 0.00 N ATOM 112 CA LEU A 9 5.453 -0.148 3.261 1.00 0.00 C ATOM 113 C LEU A 9 3.926 -0.484 3.204 1.00 0.00 C ATOM 114 O LEU A 9 3.602 -1.670 3.317 1.00 0.00 O ATOM 115 CB LEU A 9 6.000 0.063 4.709 1.00 0.00 C ATOM 116 CG LEU A 9 5.795 -1.086 5.739 1.00 0.00 C ATOM 117 CD1 LEU A 9 6.538 -2.383 5.355 1.00 0.00 C ATOM 118 CD2 LEU A 9 6.232 -0.636 7.146 1.00 0.00 C ATOM 0 H LEU A 9 6.094 1.849 2.970 1.00 0.00 H new ATOM 0 HA LEU A 9 5.868 -1.055 2.822 1.00 0.00 H new ATOM 0 HB2 LEU A 9 7.069 0.261 4.637 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.536 0.962 5.114 1.00 0.00 H new ATOM 0 HG LEU A 9 4.729 -1.312 5.736 1.00 0.00 H new ATOM 0 HD11 LEU A 9 6.355 -3.145 6.113 1.00 0.00 H new ATOM 0 HD12 LEU A 9 6.177 -2.737 4.390 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.608 -2.184 5.291 1.00 0.00 H new ATOM 0 HD21 LEU A 9 6.081 -1.452 7.852 1.00 0.00 H new ATOM 0 HD22 LEU A 9 7.287 -0.361 7.129 1.00 0.00 H new ATOM 0 HD23 LEU A 9 5.638 0.224 7.454 1.00 0.00 H new ATOM 130 N ILE A 10 2.996 0.487 3.035 1.00 0.00 N ATOM 131 CA ILE A 10 1.530 0.200 2.993 1.00 0.00 C ATOM 132 C ILE A 10 1.112 -0.207 1.542 1.00 0.00 C ATOM 133 O ILE A 10 0.970 0.628 0.644 1.00 0.00 O ATOM 134 CB ILE A 10 0.669 1.332 3.663 1.00 0.00 C ATOM 135 CG1 ILE A 10 0.675 2.725 2.961 1.00 0.00 C ATOM 136 CG2 ILE A 10 0.980 1.486 5.174 1.00 0.00 C ATOM 137 CD1 ILE A 10 -0.600 3.007 2.151 1.00 0.00 C ATOM 0 H ILE A 10 3.228 1.474 2.925 1.00 0.00 H new ATOM 0 HA ILE A 10 1.310 -0.664 3.620 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.348 0.964 3.530 1.00 0.00 H new ATOM 0 HG12 ILE A 10 0.797 3.503 3.715 1.00 0.00 H new ATOM 0 HG13 ILE A 10 1.538 2.786 2.298 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.362 2.279 5.594 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.765 0.549 5.687 1.00 0.00 H new ATOM 0 HG23 ILE A 10 2.032 1.738 5.305 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -0.528 3.992 1.690 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -0.712 2.250 1.374 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -1.465 2.979 2.813 1.00 0.00 H new ATOM 149 N ASP A 11 0.983 -1.528 1.329 1.00 0.00 N ATOM 150 CA ASP A 11 0.592 -2.142 0.030 1.00 0.00 C ATOM 151 C ASP A 11 -0.563 -3.137 0.373 1.00 0.00 C ATOM 152 O ASP A 11 -0.325 -4.339 0.535 1.00 0.00 O ATOM 153 CB ASP A 11 1.830 -2.838 -0.627 1.00 0.00 C ATOM 154 CG ASP A 11 2.881 -2.029 -1.431 1.00 0.00 C ATOM 155 OD1 ASP A 11 3.610 -2.640 -2.215 1.00 0.00 O ATOM 0 H ASP A 11 1.148 -2.218 2.062 1.00 0.00 H new ATOM 0 HA ASP A 11 0.249 -1.412 -0.703 1.00 0.00 H new ATOM 0 HB2 ASP A 11 2.367 -3.350 0.172 1.00 0.00 H new ATOM 0 HB3 ASP A 11 1.443 -3.608 -1.295 1.00 0.00 H new ATOM 160 N THR A 12 -1.813 -2.634 0.492 1.00 0.00 N ATOM 161 CA THR A 12 -2.999 -3.471 0.847 1.00 0.00 C ATOM 162 C THR A 12 -3.814 -3.878 -0.416 1.00 0.00 C ATOM 163 O THR A 12 -3.604 -4.982 -0.927 1.00 0.00 O ATOM 164 CB THR A 12 -3.834 -2.833 2.007 1.00 0.00 C ATOM 165 OG1 THR A 12 -4.262 -1.512 1.684 1.00 0.00 O ATOM 166 CG2 THR A 12 -3.110 -2.778 3.364 1.00 0.00 C ATOM 0 H THR A 12 -2.035 -1.649 0.348 1.00 0.00 H new ATOM 0 HA THR A 12 -2.647 -4.417 1.259 1.00 0.00 H new ATOM 0 HB THR A 12 -4.686 -3.505 2.111 1.00 0.00 H new ATOM 0 HG1 THR A 12 -4.781 -1.145 2.430 1.00 0.00 H new ATOM 0 HG21 THR A 12 -3.764 -2.321 4.107 1.00 0.00 H new ATOM 0 HG22 THR A 12 -2.852 -3.789 3.680 1.00 0.00 H new ATOM 0 HG23 THR A 12 -2.200 -2.185 3.267 1.00 0.00 H new ATOM 174 N THR A 13 -4.721 -3.017 -0.925 1.00 0.00 N ATOM 175 CA THR A 13 -5.563 -3.323 -2.115 1.00 0.00 C ATOM 176 C THR A 13 -4.848 -2.905 -3.437 1.00 0.00 C ATOM 177 O THR A 13 -4.599 -1.721 -3.683 1.00 0.00 O ATOM 178 CB THR A 13 -7.004 -2.758 -1.934 1.00 0.00 C ATOM 179 OG1 THR A 13 -7.817 -3.160 -3.032 1.00 0.00 O ATOM 180 CG2 THR A 13 -7.156 -1.235 -1.776 1.00 0.00 C ATOM 0 H THR A 13 -4.894 -2.093 -0.529 1.00 0.00 H new ATOM 0 HA THR A 13 -5.691 -4.402 -2.202 1.00 0.00 H new ATOM 0 HB THR A 13 -7.315 -3.179 -0.978 1.00 0.00 H new ATOM 0 HG1 THR A 13 -7.711 -2.522 -3.768 1.00 0.00 H new ATOM 0 HG21 THR A 13 -8.210 -0.985 -1.659 1.00 0.00 H new ATOM 0 HG22 THR A 13 -6.605 -0.904 -0.896 1.00 0.00 H new ATOM 0 HG23 THR A 13 -6.761 -0.736 -2.661 1.00 0.00 H new ATOM 188 N ALA A 14 -4.541 -3.911 -4.277 1.00 0.00 N ATOM 189 CA ALA A 14 -3.856 -3.715 -5.579 1.00 0.00 C ATOM 190 C ALA A 14 -4.778 -3.234 -6.727 1.00 0.00 C ATOM 191 O ALA A 14 -4.428 -2.393 -7.553 1.00 0.00 O ATOM 192 CB ALA A 14 -3.159 -5.032 -5.959 1.00 0.00 C ATOM 193 OXT ALA A 14 -6.000 -3.861 -6.751 1.00 0.00 O ATOM 0 H ALA A 14 -4.759 -4.887 -4.076 1.00 0.00 H new ATOM 0 HA ALA A 14 -3.137 -2.907 -5.447 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.648 -4.911 -6.914 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.433 -5.294 -5.190 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.901 -5.826 -6.043 1.00 0.00 H new TER 200 ALA A 14