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 27:sc= 0.16 USER MOD Single : A 13 THR OG1 : rot 89:sc= 0.623 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -4.369 -7.314 -8.157 1.00 0.00 C HETATM 2 O ACE A 1 -3.309 -7.219 -8.779 1.00 0.00 O HETATM 3 CH3 ACE A 1 -4.950 -8.684 -7.821 1.00 0.00 C HETATM 0 H1 ACE A 1 -5.036 -8.788 -6.739 1.00 0.00 H new HETATM 0 H2 ACE A 1 -5.937 -8.782 -8.274 1.00 0.00 H new HETATM 0 H3 ACE A 1 -4.294 -9.463 -8.209 1.00 0.00 H new ATOM 7 N ILE A 2 -5.085 -6.264 -7.729 1.00 0.00 N ATOM 8 CA ILE A 2 -4.674 -4.847 -7.970 1.00 0.00 C ATOM 9 C ILE A 2 -3.778 -4.405 -6.772 1.00 0.00 C ATOM 10 O ILE A 2 -4.265 -4.234 -5.651 1.00 0.00 O ATOM 11 CB ILE A 2 -5.899 -3.885 -8.204 1.00 0.00 C ATOM 12 CG1 ILE A 2 -6.948 -4.363 -9.256 1.00 0.00 C ATOM 13 CG2 ILE A 2 -5.462 -2.432 -8.529 1.00 0.00 C ATOM 14 CD1 ILE A 2 -6.441 -4.606 -10.690 1.00 0.00 C ATOM 0 H ILE A 2 -5.958 -6.356 -7.210 1.00 0.00 H new ATOM 0 HA ILE A 2 -4.106 -4.783 -8.898 1.00 0.00 H new ATOM 0 HB ILE A 2 -6.407 -3.910 -7.240 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -7.394 -5.289 -8.893 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -7.746 -3.621 -9.300 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -6.345 -1.812 -8.681 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -4.877 -2.034 -7.700 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -4.856 -2.428 -9.435 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -7.269 -4.934 -11.318 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -6.026 -3.681 -11.091 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -5.669 -5.375 -10.677 1.00 0.00 H new ATOM 26 N TRP A 3 -2.474 -4.202 -7.037 1.00 0.00 N ATOM 27 CA TRP A 3 -1.500 -3.775 -5.992 1.00 0.00 C ATOM 28 C TRP A 3 -1.485 -2.226 -5.869 1.00 0.00 C ATOM 29 O TRP A 3 -0.958 -1.526 -6.740 1.00 0.00 O ATOM 30 CB TRP A 3 -0.073 -4.334 -6.255 1.00 0.00 C ATOM 31 CG TRP A 3 0.096 -5.818 -5.904 1.00 0.00 C ATOM 32 CD1 TRP A 3 -0.152 -6.914 -6.758 1.00 0.00 C ATOM 33 CD2 TRP A 3 0.524 -6.367 -4.707 1.00 0.00 C ATOM 34 NE1 TRP A 3 0.121 -8.140 -6.124 1.00 0.00 N ATOM 35 CE2 TRP A 3 0.546 -7.777 -4.856 1.00 0.00 C ATOM 36 CE3 TRP A 3 0.898 -5.768 -3.474 1.00 0.00 C ATOM 37 CZ2 TRP A 3 0.962 -8.597 -3.781 1.00 0.00 C ATOM 38 CZ3 TRP A 3 1.296 -6.601 -2.427 1.00 0.00 C ATOM 39 CH2 TRP A 3 1.334 -7.992 -2.579 1.00 0.00 C ATOM 0 H TRP A 3 -2.062 -4.324 -7.962 1.00 0.00 H new ATOM 0 HA TRP A 3 -1.829 -4.196 -5.042 1.00 0.00 H new ATOM 0 HB2 TRP A 3 0.173 -4.191 -7.307 1.00 0.00 H new ATOM 0 HB3 TRP A 3 0.645 -3.752 -5.678 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -0.508 -6.823 -7.774 1.00 0.00 H new ATOM 0 HE1 TRP A 3 0.028 -9.080 -6.509 1.00 0.00 H new ATOM 0 HE3 TRP A 3 0.875 -4.695 -3.350 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 0.991 -9.671 -3.888 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 1.580 -6.164 -1.481 1.00 0.00 H new ATOM 0 HH2 TRP A 3 1.657 -8.608 -1.752 1.00 0.00 H new ATOM 50 N GLY A 4 -2.069 -1.708 -4.771 1.00 0.00 N ATOM 51 CA GLY A 4 -2.118 -0.252 -4.500 1.00 0.00 C ATOM 52 C GLY A 4 -0.903 0.190 -3.667 1.00 0.00 C ATOM 53 O GLY A 4 -0.976 0.205 -2.435 1.00 0.00 O ATOM 0 H GLY A 4 -2.516 -2.277 -4.052 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -2.138 0.297 -5.441 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -3.038 -0.007 -3.968 1.00 0.00 H new HETATM 57 N DAB A 5 0.195 0.545 -4.358 1.00 0.00 N HETATM 58 CA DAB A 5 1.463 0.971 -3.708 1.00 0.00 C HETATM 59 C DAB A 5 1.723 2.480 -3.953 1.00 0.00 C HETATM 60 O DAB A 5 1.822 2.929 -5.100 1.00 0.00 O HETATM 61 CB DAB A 5 2.645 0.085 -4.211 1.00 0.00 C HETATM 62 CG DAB A 5 3.785 -0.135 -3.181 1.00 0.00 C HETATM 63 ND DAB A 5 3.390 -0.948 -2.004 1.00 0.00 N HETATM 0 HG3 DAB A 5 4.623 -0.622 -3.681 1.00 0.00 H new HETATM 0 HG2 DAB A 5 4.140 0.836 -2.836 1.00 0.00 H new HETATM 0 HB3 DAB A 5 2.250 -0.887 -4.507 1.00 0.00 H new HETATM 0 HB2 DAB A 5 3.067 0.543 -5.105 1.00 0.00 H new HETATM 0 HA DAB A 5 1.378 0.831 -2.630 1.00 0.00 H new ATOM 71 N SER A 6 1.835 3.250 -2.857 1.00 0.00 N ATOM 72 CA SER A 6 2.092 4.715 -2.916 1.00 0.00 C ATOM 73 C SER A 6 2.777 5.168 -1.591 1.00 0.00 C ATOM 74 O SER A 6 2.115 5.680 -0.680 1.00 0.00 O ATOM 75 CB SER A 6 0.806 5.514 -3.261 1.00 0.00 C ATOM 76 OG SER A 6 -0.220 5.353 -2.286 1.00 0.00 O ATOM 0 H SER A 6 1.752 2.886 -1.908 1.00 0.00 H new ATOM 0 HA SER A 6 2.779 4.934 -3.733 1.00 0.00 H new ATOM 0 HB2 SER A 6 1.054 6.572 -3.351 1.00 0.00 H new ATOM 0 HB3 SER A 6 0.432 5.191 -4.233 1.00 0.00 H new ATOM 0 HG SER A 6 -1.006 5.876 -2.549 1.00 0.00 H new ATOM 82 N GLY A 7 4.105 4.968 -1.487 1.00 0.00 N ATOM 83 CA GLY A 7 4.882 5.347 -0.286 1.00 0.00 C ATOM 84 C GLY A 7 6.040 4.363 -0.061 1.00 0.00 C ATOM 85 O GLY A 7 7.086 4.486 -0.704 1.00 0.00 O ATOM 0 H GLY A 7 4.667 4.543 -2.225 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.273 6.358 -0.403 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.230 5.357 0.588 1.00 0.00 H new ATOM 89 N LYS A 8 5.851 3.402 0.863 1.00 0.00 N ATOM 90 CA LYS A 8 6.882 2.376 1.187 1.00 0.00 C ATOM 91 C LYS A 8 6.189 1.082 1.713 1.00 0.00 C ATOM 92 O LYS A 8 6.105 0.100 0.970 1.00 0.00 O ATOM 93 CB LYS A 8 7.993 2.960 2.116 1.00 0.00 C ATOM 94 CG LYS A 8 9.190 2.015 2.368 1.00 0.00 C ATOM 95 CD LYS A 8 10.260 2.635 3.287 1.00 0.00 C ATOM 96 CE LYS A 8 11.439 1.678 3.547 1.00 0.00 C ATOM 97 NZ LYS A 8 12.445 2.303 4.430 1.00 0.00 N ATOM 0 H LYS A 8 4.992 3.308 1.405 1.00 0.00 H new ATOM 0 HA LYS A 8 7.418 2.082 0.285 1.00 0.00 H new ATOM 0 HB2 LYS A 8 8.365 3.885 1.676 1.00 0.00 H new ATOM 0 HB3 LYS A 8 7.545 3.220 3.075 1.00 0.00 H new ATOM 0 HG2 LYS A 8 8.828 1.089 2.814 1.00 0.00 H new ATOM 0 HG3 LYS A 8 9.646 1.752 1.414 1.00 0.00 H new ATOM 0 HD2 LYS A 8 10.634 3.554 2.835 1.00 0.00 H new ATOM 0 HD3 LYS A 8 9.803 2.910 4.237 1.00 0.00 H new ATOM 0 HE2 LYS A 8 11.072 0.758 4.003 1.00 0.00 H new ATOM 0 HE3 LYS A 8 11.903 1.402 2.600 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 13.228 1.638 4.589 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 12.811 3.168 3.982 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 12.005 2.544 5.341 1.00 0.00 H new ATOM 111 N LEU A 9 5.695 1.076 2.969 1.00 0.00 N ATOM 112 CA LEU A 9 5.037 -0.114 3.584 1.00 0.00 C ATOM 113 C LEU A 9 3.541 -0.375 3.205 1.00 0.00 C ATOM 114 O LEU A 9 3.096 -1.513 3.382 1.00 0.00 O ATOM 115 CB LEU A 9 5.217 -0.075 5.135 1.00 0.00 C ATOM 116 CG LEU A 9 6.668 -0.037 5.705 1.00 0.00 C ATOM 117 CD1 LEU A 9 6.642 0.154 7.234 1.00 0.00 C ATOM 118 CD2 LEU A 9 7.493 -1.291 5.350 1.00 0.00 C ATOM 0 H LEU A 9 5.736 1.886 3.588 1.00 0.00 H new ATOM 0 HA LEU A 9 5.556 -0.965 3.144 1.00 0.00 H new ATOM 0 HB2 LEU A 9 4.688 0.801 5.510 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.718 -0.950 5.551 1.00 0.00 H new ATOM 0 HG LEU A 9 7.160 0.813 5.232 1.00 0.00 H new ATOM 0 HD11 LEU A 9 7.663 0.178 7.615 1.00 0.00 H new ATOM 0 HD12 LEU A 9 6.142 1.092 7.475 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.102 -0.673 7.695 1.00 0.00 H new ATOM 0 HD21 LEU A 9 8.492 -1.202 5.776 1.00 0.00 H new ATOM 0 HD22 LEU A 9 7.003 -2.176 5.756 1.00 0.00 H new ATOM 0 HD23 LEU A 9 7.568 -1.383 4.266 1.00 0.00 H new ATOM 130 N ILE A 10 2.766 0.611 2.694 1.00 0.00 N ATOM 131 CA ILE A 10 1.335 0.412 2.317 1.00 0.00 C ATOM 132 C ILE A 10 1.282 -0.167 0.867 1.00 0.00 C ATOM 133 O ILE A 10 1.520 0.542 -0.114 1.00 0.00 O ATOM 134 CB ILE A 10 0.454 1.690 2.568 1.00 0.00 C ATOM 135 CG1 ILE A 10 0.776 2.949 1.700 1.00 0.00 C ATOM 136 CG2 ILE A 10 0.392 2.067 4.070 1.00 0.00 C ATOM 137 CD1 ILE A 10 -0.204 3.161 0.535 1.00 0.00 C ATOM 0 H ILE A 10 3.105 1.559 2.531 1.00 0.00 H new ATOM 0 HA ILE A 10 0.870 -0.322 2.975 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.530 1.370 2.224 1.00 0.00 H new ATOM 0 HG12 ILE A 10 0.765 3.832 2.338 1.00 0.00 H new ATOM 0 HG13 ILE A 10 1.786 2.856 1.302 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.227 2.955 4.197 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.039 1.241 4.635 1.00 0.00 H new ATOM 0 HG23 ILE A 10 1.398 2.271 4.436 1.00 0.00 H new ATOM 0 HD11 ILE A 10 0.082 4.053 -0.023 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -0.176 2.295 -0.126 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -1.213 3.286 0.927 1.00 0.00 H new ATOM 149 N ASP A 11 1.019 -1.481 0.764 1.00 0.00 N ATOM 150 CA ASP A 11 0.936 -2.215 -0.526 1.00 0.00 C ATOM 151 C ASP A 11 -0.233 -3.239 -0.389 1.00 0.00 C ATOM 152 O ASP A 11 -0.015 -4.403 -0.032 1.00 0.00 O ATOM 153 CB ASP A 11 2.330 -2.850 -0.872 1.00 0.00 C ATOM 154 CG ASP A 11 3.039 -2.241 -2.097 1.00 0.00 C ATOM 155 OD1 ASP A 11 3.219 -2.926 -3.107 1.00 0.00 O ATOM 0 H ASP A 11 0.855 -2.075 1.577 1.00 0.00 H new ATOM 0 HA ASP A 11 0.713 -1.564 -1.371 1.00 0.00 H new ATOM 0 HB2 ASP A 11 2.983 -2.748 -0.006 1.00 0.00 H new ATOM 0 HB3 ASP A 11 2.193 -3.918 -1.044 1.00 0.00 H new ATOM 160 N THR A 12 -1.483 -2.806 -0.668 1.00 0.00 N ATOM 161 CA THR A 12 -2.691 -3.674 -0.563 1.00 0.00 C ATOM 162 C THR A 12 -2.843 -4.571 -1.827 1.00 0.00 C ATOM 163 O THR A 12 -3.039 -4.065 -2.935 1.00 0.00 O ATOM 164 CB THR A 12 -3.981 -2.831 -0.310 1.00 0.00 C ATOM 165 OG1 THR A 12 -4.171 -1.848 -1.327 1.00 0.00 O ATOM 166 CG2 THR A 12 -4.023 -2.122 1.055 1.00 0.00 C ATOM 0 H THR A 12 -1.688 -1.854 -0.970 1.00 0.00 H new ATOM 0 HA THR A 12 -2.555 -4.327 0.299 1.00 0.00 H new ATOM 0 HB THR A 12 -4.785 -3.567 -0.325 1.00 0.00 H new ATOM 0 HG1 THR A 12 -3.748 -2.151 -2.158 1.00 0.00 H new ATOM 0 HG21 THR A 12 -4.953 -1.561 1.145 1.00 0.00 H new ATOM 0 HG22 THR A 12 -3.968 -2.864 1.852 1.00 0.00 H new ATOM 0 HG23 THR A 12 -3.178 -1.439 1.136 1.00 0.00 H new ATOM 174 N THR A 13 -2.784 -5.901 -1.639 1.00 0.00 N ATOM 175 CA THR A 13 -2.902 -6.898 -2.748 1.00 0.00 C ATOM 176 C THR A 13 -4.248 -6.954 -3.547 1.00 0.00 C ATOM 177 O THR A 13 -4.206 -7.237 -4.747 1.00 0.00 O ATOM 178 CB THR A 13 -2.442 -8.298 -2.240 1.00 0.00 C ATOM 179 OG1 THR A 13 -2.257 -9.174 -3.347 1.00 0.00 O ATOM 180 CG2 THR A 13 -3.361 -9.011 -1.228 1.00 0.00 C ATOM 0 H THR A 13 -2.654 -6.327 -0.721 1.00 0.00 H new ATOM 0 HA THR A 13 -2.229 -6.527 -3.521 1.00 0.00 H new ATOM 0 HB THR A 13 -1.521 -8.081 -1.699 1.00 0.00 H new ATOM 0 HG1 THR A 13 -1.338 -9.094 -3.677 1.00 0.00 H new ATOM 0 HG21 THR A 13 -2.926 -9.973 -0.957 1.00 0.00 H new ATOM 0 HG22 THR A 13 -3.466 -8.395 -0.335 1.00 0.00 H new ATOM 0 HG23 THR A 13 -4.342 -9.170 -1.676 1.00 0.00 H new ATOM 188 N ALA A 14 -5.412 -6.715 -2.909 1.00 0.00 N ATOM 189 CA ALA A 14 -6.734 -6.759 -3.585 1.00 0.00 C ATOM 190 C ALA A 14 -7.040 -5.541 -4.490 1.00 0.00 C ATOM 191 O ALA A 14 -7.506 -5.656 -5.622 1.00 0.00 O ATOM 192 CB ALA A 14 -7.821 -6.931 -2.509 1.00 0.00 C ATOM 193 OXT ALA A 14 -6.754 -4.335 -3.895 1.00 0.00 O ATOM 0 H ALA A 14 -5.467 -6.487 -1.916 1.00 0.00 H new ATOM 0 HA ALA A 14 -6.717 -7.607 -4.270 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -8.801 -6.966 -2.984 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -7.649 -7.859 -1.963 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -7.783 -6.090 -1.816 1.00 0.00 H new TER 200 ALA A 14