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 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 47:sc= 0.838 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -2.493 -8.079 -2.202 1.00 0.00 C HETATM 2 O ACE A 1 -2.755 -7.172 -1.410 1.00 0.00 O HETATM 3 CH3 ACE A 1 -3.330 -9.354 -2.214 1.00 0.00 C HETATM 0 H1 ACE A 1 -3.786 -9.480 -3.196 1.00 0.00 H new HETATM 0 H2 ACE A 1 -2.691 -10.210 -1.998 1.00 0.00 H new HETATM 0 H3 ACE A 1 -4.111 -9.283 -1.457 1.00 0.00 H new ATOM 7 N ILE A 2 -1.494 -8.039 -3.095 1.00 0.00 N ATOM 8 CA ILE A 2 -0.568 -6.874 -3.235 1.00 0.00 C ATOM 9 C ILE A 2 -1.028 -6.108 -4.514 1.00 0.00 C ATOM 10 O ILE A 2 -0.741 -6.531 -5.639 1.00 0.00 O ATOM 11 CB ILE A 2 0.946 -7.302 -3.262 1.00 0.00 C ATOM 12 CG1 ILE A 2 1.409 -8.233 -2.098 1.00 0.00 C ATOM 13 CG2 ILE A 2 1.905 -6.088 -3.374 1.00 0.00 C ATOM 14 CD1 ILE A 2 1.272 -7.690 -0.664 1.00 0.00 C ATOM 0 H ILE A 2 -1.294 -8.801 -3.743 1.00 0.00 H new ATOM 0 HA ILE A 2 -0.624 -6.219 -2.366 1.00 0.00 H new ATOM 0 HB ILE A 2 1.008 -7.904 -4.169 1.00 0.00 H new ATOM 0 HG12 ILE A 2 0.842 -9.162 -2.163 1.00 0.00 H new ATOM 0 HG13 ILE A 2 2.456 -8.486 -2.264 1.00 0.00 H new ATOM 0 HG21 ILE A 2 2.937 -6.439 -3.389 1.00 0.00 H new ATOM 0 HG22 ILE A 2 1.695 -5.542 -4.294 1.00 0.00 H new ATOM 0 HG23 ILE A 2 1.758 -5.428 -2.519 1.00 0.00 H new ATOM 0 HD11 ILE A 2 1.630 -8.438 0.044 1.00 0.00 H new ATOM 0 HD12 ILE A 2 1.864 -6.781 -0.561 1.00 0.00 H new ATOM 0 HD13 ILE A 2 0.225 -7.467 -0.458 1.00 0.00 H new ATOM 26 N TRP A 3 -1.744 -4.984 -4.326 1.00 0.00 N ATOM 27 CA TRP A 3 -2.263 -4.152 -5.448 1.00 0.00 C ATOM 28 C TRP A 3 -2.377 -2.676 -4.975 1.00 0.00 C ATOM 29 O TRP A 3 -3.115 -2.373 -4.033 1.00 0.00 O ATOM 30 CB TRP A 3 -3.585 -4.715 -6.057 1.00 0.00 C ATOM 31 CG TRP A 3 -4.791 -4.923 -5.121 1.00 0.00 C ATOM 32 CD1 TRP A 3 -5.063 -6.094 -4.382 1.00 0.00 C ATOM 33 CD2 TRP A 3 -5.822 -4.049 -4.822 1.00 0.00 C ATOM 34 NE1 TRP A 3 -6.241 -5.973 -3.621 1.00 0.00 N ATOM 35 CE2 TRP A 3 -6.694 -4.695 -3.908 1.00 0.00 C ATOM 36 CE3 TRP A 3 -6.089 -2.722 -5.252 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -7.838 -4.020 -3.421 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -7.223 -2.078 -4.758 1.00 0.00 C ATOM 39 CH2 TRP A 3 -8.087 -2.719 -3.862 1.00 0.00 C ATOM 0 H TRP A 3 -1.982 -4.622 -3.403 1.00 0.00 H new ATOM 0 HA TRP A 3 -1.554 -4.190 -6.275 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -3.896 -4.041 -6.855 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -3.355 -5.674 -6.521 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -4.442 -6.977 -4.398 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -6.663 -6.665 -3.002 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -5.429 -2.223 -5.946 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -8.506 -4.502 -2.722 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -7.438 -1.067 -5.072 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -8.963 -2.197 -3.505 1.00 0.00 H new ATOM 50 N GLY A 4 -1.647 -1.755 -5.631 1.00 0.00 N ATOM 51 CA GLY A 4 -1.671 -0.319 -5.266 1.00 0.00 C ATOM 52 C GLY A 4 -0.638 0.011 -4.169 1.00 0.00 C ATOM 53 O GLY A 4 -0.843 -0.375 -3.014 1.00 0.00 O ATOM 0 H GLY A 4 -1.033 -1.975 -6.415 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.467 0.284 -6.151 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -2.668 -0.049 -4.919 1.00 0.00 H new HETATM 57 N DAB A 5 0.450 0.718 -4.531 1.00 0.00 N HETATM 58 CA DAB A 5 1.518 1.102 -3.568 1.00 0.00 C HETATM 59 C DAB A 5 1.602 2.649 -3.464 1.00 0.00 C HETATM 60 O DAB A 5 1.799 3.341 -4.470 1.00 0.00 O HETATM 61 CB DAB A 5 2.878 0.475 -3.992 1.00 0.00 C HETATM 62 CG DAB A 5 3.949 0.382 -2.870 1.00 0.00 C HETATM 63 ND DAB A 5 3.580 -0.518 -1.751 1.00 0.00 N HETATM 0 HG3 DAB A 5 4.886 0.036 -3.306 1.00 0.00 H new HETATM 0 HG2 DAB A 5 4.131 1.381 -2.473 1.00 0.00 H new HETATM 0 HB3 DAB A 5 2.692 -0.528 -4.377 1.00 0.00 H new HETATM 0 HB2 DAB A 5 3.288 1.061 -4.814 1.00 0.00 H new HETATM 0 HA DAB A 5 1.274 0.713 -2.579 1.00 0.00 H new ATOM 71 N SER A 6 1.467 3.171 -2.234 1.00 0.00 N ATOM 72 CA SER A 6 1.536 4.631 -1.957 1.00 0.00 C ATOM 73 C SER A 6 2.713 4.892 -0.974 1.00 0.00 C ATOM 74 O SER A 6 2.514 4.999 0.241 1.00 0.00 O ATOM 75 CB SER A 6 0.155 5.114 -1.453 1.00 0.00 C ATOM 76 OG SER A 6 0.167 6.517 -1.211 1.00 0.00 O ATOM 0 H SER A 6 1.307 2.603 -1.402 1.00 0.00 H new ATOM 0 HA SER A 6 1.748 5.214 -2.853 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.611 4.874 -2.191 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.108 4.585 -0.537 1.00 0.00 H new ATOM 0 HG SER A 6 -0.716 6.802 -0.895 1.00 0.00 H new ATOM 82 N GLY A 7 3.943 4.989 -1.515 1.00 0.00 N ATOM 83 CA GLY A 7 5.160 5.231 -0.709 1.00 0.00 C ATOM 84 C GLY A 7 6.052 3.982 -0.613 1.00 0.00 C ATOM 85 O GLY A 7 6.940 3.794 -1.447 1.00 0.00 O ATOM 0 H GLY A 7 4.123 4.903 -2.515 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.729 6.049 -1.151 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.873 5.548 0.294 1.00 0.00 H new ATOM 89 N LYS A 8 5.816 3.151 0.420 1.00 0.00 N ATOM 90 CA LYS A 8 6.607 1.906 0.652 1.00 0.00 C ATOM 91 C LYS A 8 5.828 0.869 1.522 1.00 0.00 C ATOM 92 O LYS A 8 5.487 -0.202 1.009 1.00 0.00 O ATOM 93 CB LYS A 8 8.034 2.228 1.199 1.00 0.00 C ATOM 94 CG LYS A 8 9.017 1.031 1.202 1.00 0.00 C ATOM 95 CD LYS A 8 10.430 1.350 1.741 1.00 0.00 C ATOM 96 CE LYS A 8 11.306 2.308 0.902 1.00 0.00 C ATOM 97 NZ LYS A 8 11.693 1.737 -0.407 1.00 0.00 N ATOM 0 H LYS A 8 5.085 3.311 1.113 1.00 0.00 H new ATOM 0 HA LYS A 8 6.755 1.423 -0.314 1.00 0.00 H new ATOM 0 HB2 LYS A 8 8.464 3.031 0.600 1.00 0.00 H new ATOM 0 HB3 LYS A 8 7.940 2.605 2.217 1.00 0.00 H new ATOM 0 HG2 LYS A 8 8.588 0.229 1.802 1.00 0.00 H new ATOM 0 HG3 LYS A 8 9.109 0.653 0.184 1.00 0.00 H new ATOM 0 HD2 LYS A 8 10.323 1.776 2.738 1.00 0.00 H new ATOM 0 HD3 LYS A 8 10.969 0.409 1.853 1.00 0.00 H new ATOM 0 HE2 LYS A 8 10.764 3.240 0.740 1.00 0.00 H new ATOM 0 HE3 LYS A 8 12.206 2.556 1.465 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 12.279 2.423 -0.925 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 12.235 0.862 -0.258 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 10.838 1.525 -0.960 1.00 0.00 H new ATOM 111 N LEU A 9 5.560 1.158 2.817 1.00 0.00 N ATOM 112 CA LEU A 9 4.841 0.233 3.741 1.00 0.00 C ATOM 113 C LEU A 9 3.390 -0.187 3.356 1.00 0.00 C ATOM 114 O LEU A 9 3.036 -1.354 3.543 1.00 0.00 O ATOM 115 CB LEU A 9 4.970 0.726 5.216 1.00 0.00 C ATOM 116 CG LEU A 9 4.103 1.919 5.727 1.00 0.00 C ATOM 117 CD1 LEU A 9 4.249 2.066 7.255 1.00 0.00 C ATOM 118 CD2 LEU A 9 4.419 3.268 5.052 1.00 0.00 C ATOM 0 H LEU A 9 5.834 2.037 3.256 1.00 0.00 H new ATOM 0 HA LEU A 9 5.363 -0.717 3.628 1.00 0.00 H new ATOM 0 HB2 LEU A 9 4.757 -0.127 5.861 1.00 0.00 H new ATOM 0 HB3 LEU A 9 6.014 0.994 5.376 1.00 0.00 H new ATOM 0 HG LEU A 9 3.077 1.671 5.456 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.640 2.901 7.600 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.917 1.149 7.742 1.00 0.00 H new ATOM 0 HD13 LEU A 9 5.294 2.252 7.505 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.772 4.042 5.465 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.461 3.531 5.234 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.248 3.187 3.979 1.00 0.00 H new ATOM 130 N ILE A 10 2.567 0.745 2.832 1.00 0.00 N ATOM 131 CA ILE A 10 1.165 0.453 2.415 1.00 0.00 C ATOM 132 C ILE A 10 1.174 -0.105 0.953 1.00 0.00 C ATOM 133 O ILE A 10 1.153 0.650 -0.023 1.00 0.00 O ATOM 134 CB ILE A 10 0.209 1.668 2.704 1.00 0.00 C ATOM 135 CG1 ILE A 10 -1.299 1.364 2.465 1.00 0.00 C ATOM 136 CG2 ILE A 10 0.583 2.985 1.976 1.00 0.00 C ATOM 137 CD1 ILE A 10 -1.926 0.333 3.418 1.00 0.00 C ATOM 0 H ILE A 10 2.845 1.715 2.684 1.00 0.00 H new ATOM 0 HA ILE A 10 0.728 -0.338 3.024 1.00 0.00 H new ATOM 0 HB ILE A 10 0.367 1.825 3.771 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.857 2.296 2.548 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -1.422 1.009 1.442 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.134 3.762 2.239 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.583 3.297 2.278 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.564 2.823 0.898 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -2.977 0.196 3.165 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.402 -0.618 3.321 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -1.844 0.689 4.445 1.00 0.00 H new ATOM 149 N ASP A 11 1.237 -1.444 0.837 1.00 0.00 N ATOM 150 CA ASP A 11 1.263 -2.164 -0.467 1.00 0.00 C ATOM 151 C ASP A 11 0.210 -3.315 -0.402 1.00 0.00 C ATOM 152 O ASP A 11 0.556 -4.492 -0.259 1.00 0.00 O ATOM 153 CB ASP A 11 2.738 -2.615 -0.769 1.00 0.00 C ATOM 154 CG ASP A 11 3.443 -1.846 -1.903 1.00 0.00 C ATOM 155 OD1 ASP A 11 3.816 -2.453 -2.912 1.00 0.00 O ATOM 0 H ASP A 11 1.272 -2.067 1.644 1.00 0.00 H new ATOM 0 HA ASP A 11 0.976 -1.535 -1.310 1.00 0.00 H new ATOM 0 HB2 ASP A 11 3.327 -2.507 0.142 1.00 0.00 H new ATOM 0 HB3 ASP A 11 2.732 -3.676 -1.021 1.00 0.00 H new ATOM 160 N THR A 12 -1.091 -2.964 -0.493 1.00 0.00 N ATOM 161 CA THR A 12 -2.224 -3.935 -0.439 1.00 0.00 C ATOM 162 C THR A 12 -3.524 -3.351 -1.078 1.00 0.00 C ATOM 163 O THR A 12 -4.166 -4.053 -1.861 1.00 0.00 O ATOM 164 CB THR A 12 -2.444 -4.577 0.971 1.00 0.00 C ATOM 165 OG1 THR A 12 -3.438 -5.595 0.888 1.00 0.00 O ATOM 166 CG2 THR A 12 -2.833 -3.625 2.117 1.00 0.00 C ATOM 0 H THR A 12 -1.394 -1.997 -0.607 1.00 0.00 H new ATOM 0 HA THR A 12 -1.930 -4.778 -1.065 1.00 0.00 H new ATOM 0 HB THR A 12 -1.458 -4.960 1.233 1.00 0.00 H new ATOM 0 HG1 THR A 12 -3.255 -6.168 0.114 1.00 0.00 H new ATOM 0 HG21 THR A 12 -2.955 -4.195 3.038 1.00 0.00 H new ATOM 0 HG22 THR A 12 -2.049 -2.880 2.253 1.00 0.00 H new ATOM 0 HG23 THR A 12 -3.770 -3.125 1.873 1.00 0.00 H new ATOM 174 N THR A 13 -3.914 -2.106 -0.733 1.00 0.00 N ATOM 175 CA THR A 13 -5.126 -1.427 -1.274 1.00 0.00 C ATOM 176 C THR A 13 -4.695 -0.041 -1.852 1.00 0.00 C ATOM 177 O THR A 13 -4.754 0.146 -3.071 1.00 0.00 O ATOM 178 CB THR A 13 -6.253 -1.395 -0.191 1.00 0.00 C ATOM 179 OG1 THR A 13 -6.630 -2.728 0.147 1.00 0.00 O ATOM 180 CG2 THR A 13 -7.540 -0.665 -0.609 1.00 0.00 C ATOM 0 H THR A 13 -3.397 -1.533 -0.066 1.00 0.00 H new ATOM 0 HA THR A 13 -5.572 -1.975 -2.104 1.00 0.00 H new ATOM 0 HB THR A 13 -5.817 -0.844 0.643 1.00 0.00 H new ATOM 0 HG1 THR A 13 -7.335 -2.706 0.827 1.00 0.00 H new ATOM 0 HG21 THR A 13 -8.259 -0.698 0.209 1.00 0.00 H new ATOM 0 HG22 THR A 13 -7.308 0.373 -0.847 1.00 0.00 H new ATOM 0 HG23 THR A 13 -7.966 -1.152 -1.486 1.00 0.00 H new ATOM 188 N ALA A 14 -4.268 0.919 -0.999 1.00 0.00 N ATOM 189 CA ALA A 14 -3.840 2.269 -1.439 1.00 0.00 C ATOM 190 C ALA A 14 -2.344 2.296 -1.830 1.00 0.00 C ATOM 191 O ALA A 14 -1.425 2.004 -1.063 1.00 0.00 O ATOM 192 CB ALA A 14 -4.129 3.266 -0.303 1.00 0.00 C ATOM 193 OXT ALA A 14 -2.157 2.692 -3.130 1.00 0.00 O ATOM 0 H ALA A 14 -4.210 0.781 0.010 1.00 0.00 H new ATOM 0 HA ALA A 14 -4.400 2.548 -2.331 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -3.820 4.266 -0.609 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -5.197 3.267 -0.083 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.575 2.972 0.589 1.00 0.00 H new TER 200 ALA A 14