USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, 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 11 DAB HD2 : A 11 DAB ND : A 5 ASP CG :(H bumps) USER MOD NoAdj-H: A 11 DAB H2 : A 11 DAB N : A 10 ILE C :(H bumps) USER MOD NoAdj-H: A 11 DAB H : A 11 DAB 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 41:sc= 0.0647 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -1.707 6.049 7.969 1.00 0.00 C HETATM 2 O ACE A 1 -0.516 5.914 8.262 1.00 0.00 O HETATM 3 CH3 ACE A 1 -2.726 6.452 9.031 1.00 0.00 C HETATM 0 H1 ACE A 1 -3.199 7.391 8.744 1.00 0.00 H new HETATM 0 H2 ACE A 1 -3.486 5.675 9.120 1.00 0.00 H new HETATM 0 H3 ACE A 1 -2.222 6.578 9.989 1.00 0.00 H new ATOM 7 N ILE A 2 -2.198 5.879 6.733 1.00 0.00 N ATOM 8 CA ILE A 2 -1.356 5.480 5.570 1.00 0.00 C ATOM 9 C ILE A 2 -0.591 6.713 4.993 1.00 0.00 C ATOM 10 O ILE A 2 -1.214 7.655 4.492 1.00 0.00 O ATOM 11 CB ILE A 2 -2.161 4.661 4.484 1.00 0.00 C ATOM 12 CG1 ILE A 2 -3.340 5.401 3.769 1.00 0.00 C ATOM 13 CG2 ILE A 2 -2.640 3.294 5.032 1.00 0.00 C ATOM 14 CD1 ILE A 2 -2.992 5.976 2.385 1.00 0.00 C ATOM 0 H ILE A 2 -3.182 6.011 6.500 1.00 0.00 H new ATOM 0 HA ILE A 2 -0.599 4.782 5.928 1.00 0.00 H new ATOM 0 HB ILE A 2 -1.418 4.516 3.700 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -4.174 4.707 3.660 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -3.683 6.214 4.409 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -3.189 2.763 4.255 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -1.777 2.702 5.337 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -3.291 3.454 5.891 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -3.868 6.470 1.966 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -2.181 6.698 2.484 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -2.680 5.168 1.723 1.00 0.00 H new ATOM 26 N TRP A 3 0.755 6.723 5.085 1.00 0.00 N ATOM 27 CA TRP A 3 1.597 7.833 4.532 1.00 0.00 C ATOM 28 C TRP A 3 1.770 7.905 2.972 1.00 0.00 C ATOM 29 O TRP A 3 2.400 8.851 2.488 1.00 0.00 O ATOM 30 CB TRP A 3 2.956 7.914 5.293 1.00 0.00 C ATOM 31 CG TRP A 3 3.851 6.659 5.369 1.00 0.00 C ATOM 32 CD1 TRP A 3 3.979 5.840 6.512 1.00 0.00 C ATOM 33 CD2 TRP A 3 4.675 6.081 4.411 1.00 0.00 C ATOM 34 NE1 TRP A 3 4.848 4.758 6.293 1.00 0.00 N ATOM 35 CE2 TRP A 3 5.262 4.922 4.982 1.00 0.00 C ATOM 36 CE3 TRP A 3 4.966 6.440 3.069 1.00 0.00 C ATOM 37 CZ2 TRP A 3 6.126 4.107 4.212 1.00 0.00 C ATOM 38 CZ3 TRP A 3 5.824 5.624 2.331 1.00 0.00 C ATOM 39 CH2 TRP A 3 6.394 4.476 2.893 1.00 0.00 C ATOM 0 H TRP A 3 1.292 5.981 5.534 1.00 0.00 H new ATOM 0 HA TRP A 3 1.010 8.732 4.722 1.00 0.00 H new ATOM 0 HB2 TRP A 3 3.543 8.709 4.833 1.00 0.00 H new ATOM 0 HB3 TRP A 3 2.742 8.227 6.315 1.00 0.00 H new ATOM 0 HD1 TRP A 3 3.468 6.024 7.446 1.00 0.00 H new ATOM 0 HE1 TRP A 3 5.113 4.022 6.948 1.00 0.00 H new ATOM 0 HE3 TRP A 3 4.533 7.326 2.629 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 6.569 3.218 4.636 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 6.052 5.883 1.308 1.00 0.00 H new ATOM 0 HH2 TRP A 3 7.053 3.864 2.295 1.00 0.00 H new ATOM 50 N GLY A 4 1.217 6.958 2.192 1.00 0.00 N ATOM 51 CA GLY A 4 1.339 6.958 0.719 1.00 0.00 C ATOM 52 C GLY A 4 0.430 5.919 0.037 1.00 0.00 C ATOM 53 O GLY A 4 -0.620 6.277 -0.502 1.00 0.00 O ATOM 0 H GLY A 4 0.676 6.175 2.560 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.094 7.950 0.340 1.00 0.00 H new ATOM 0 HA3 GLY A 4 2.376 6.760 0.446 1.00 0.00 H new ATOM 57 N ASP A 5 0.841 4.640 0.067 1.00 0.00 N ATOM 58 CA ASP A 5 0.086 3.524 -0.573 1.00 0.00 C ATOM 59 C ASP A 5 -1.099 3.018 0.303 1.00 0.00 C ATOM 60 O ASP A 5 -0.934 2.726 1.493 1.00 0.00 O ATOM 61 CB ASP A 5 1.049 2.344 -0.887 1.00 0.00 C ATOM 62 CG ASP A 5 2.156 2.622 -1.925 1.00 0.00 C ATOM 63 OD1 ASP A 5 1.892 2.564 -3.128 1.00 0.00 O ATOM 0 H ASP A 5 1.699 4.341 0.530 1.00 0.00 H new ATOM 0 HA ASP A 5 -0.341 3.916 -1.496 1.00 0.00 H new ATOM 0 HB2 ASP A 5 1.523 2.033 0.044 1.00 0.00 H new ATOM 0 HB3 ASP A 5 0.454 1.501 -1.239 1.00 0.00 H new ATOM 68 N SER A 6 -2.287 2.885 -0.320 1.00 0.00 N ATOM 69 CA SER A 6 -3.525 2.414 0.346 1.00 0.00 C ATOM 70 C SER A 6 -3.638 0.862 0.255 1.00 0.00 C ATOM 71 O SER A 6 -4.292 0.307 -0.635 1.00 0.00 O ATOM 72 CB SER A 6 -4.751 3.132 -0.268 1.00 0.00 C ATOM 73 OG SER A 6 -4.709 4.537 -0.040 1.00 0.00 O ATOM 0 H SER A 6 -2.419 3.102 -1.308 1.00 0.00 H new ATOM 0 HA SER A 6 -3.490 2.665 1.406 1.00 0.00 H new ATOM 0 HB2 SER A 6 -4.786 2.939 -1.340 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.665 2.721 0.160 1.00 0.00 H new ATOM 0 HG SER A 6 -5.497 4.957 -0.443 1.00 0.00 H new ATOM 79 N GLY A 7 -2.975 0.183 1.202 1.00 0.00 N ATOM 80 CA GLY A 7 -2.947 -1.297 1.277 1.00 0.00 C ATOM 81 C GLY A 7 -1.546 -1.744 1.714 1.00 0.00 C ATOM 82 O GLY A 7 -1.267 -1.813 2.914 1.00 0.00 O ATOM 0 H GLY A 7 -2.440 0.639 1.941 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.695 -1.653 1.986 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.196 -1.729 0.307 1.00 0.00 H new ATOM 86 N LYS A 8 -0.666 -2.034 0.734 1.00 0.00 N ATOM 87 CA LYS A 8 0.736 -2.444 0.997 1.00 0.00 C ATOM 88 C LYS A 8 1.576 -1.142 1.150 1.00 0.00 C ATOM 89 O LYS A 8 2.015 -0.552 0.158 1.00 0.00 O ATOM 90 CB LYS A 8 1.279 -3.365 -0.130 1.00 0.00 C ATOM 91 CG LYS A 8 0.662 -4.782 -0.180 1.00 0.00 C ATOM 92 CD LYS A 8 1.193 -5.678 -1.321 1.00 0.00 C ATOM 93 CE LYS A 8 2.653 -6.144 -1.147 1.00 0.00 C ATOM 94 NZ LYS A 8 3.058 -7.041 -2.249 1.00 0.00 N ATOM 0 H LYS A 8 -0.901 -1.992 -0.258 1.00 0.00 H new ATOM 0 HA LYS A 8 0.799 -3.034 1.911 1.00 0.00 H new ATOM 0 HB2 LYS A 8 1.107 -2.878 -1.090 1.00 0.00 H new ATOM 0 HB3 LYS A 8 2.358 -3.461 -0.010 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.850 -5.279 0.772 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.419 -4.689 -0.283 1.00 0.00 H new ATOM 0 HD2 LYS A 8 0.553 -6.556 -1.403 1.00 0.00 H new ATOM 0 HD3 LYS A 8 1.109 -5.133 -2.261 1.00 0.00 H new ATOM 0 HE2 LYS A 8 3.314 -5.278 -1.117 1.00 0.00 H new ATOM 0 HE3 LYS A 8 2.762 -6.661 -0.194 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 4.044 -7.340 -2.108 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 2.440 -7.878 -2.260 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 2.975 -6.537 -3.155 1.00 0.00 H new ATOM 108 N LEU A 9 1.790 -0.712 2.408 1.00 0.00 N ATOM 109 CA LEU A 9 2.531 0.539 2.731 1.00 0.00 C ATOM 110 C LEU A 9 4.078 0.349 2.745 1.00 0.00 C ATOM 111 O LEU A 9 4.720 0.315 3.799 1.00 0.00 O ATOM 112 CB LEU A 9 1.907 1.084 4.050 1.00 0.00 C ATOM 113 CG LEU A 9 2.318 2.510 4.502 1.00 0.00 C ATOM 114 CD1 LEU A 9 1.911 3.605 3.495 1.00 0.00 C ATOM 115 CD2 LEU A 9 1.709 2.814 5.883 1.00 0.00 C ATOM 0 H LEU A 9 1.459 -1.214 3.232 1.00 0.00 H new ATOM 0 HA LEU A 9 2.415 1.289 1.948 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.823 1.065 3.942 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.159 0.391 4.853 1.00 0.00 H new ATOM 0 HG LEU A 9 3.406 2.524 4.558 1.00 0.00 H new ATOM 0 HD11 LEU A 9 2.227 4.579 3.869 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.390 3.413 2.535 1.00 0.00 H new ATOM 0 HD13 LEU A 9 0.828 3.599 3.368 1.00 0.00 H new ATOM 0 HD21 LEU A 9 2.000 3.816 6.196 1.00 0.00 H new ATOM 0 HD22 LEU A 9 0.622 2.754 5.823 1.00 0.00 H new ATOM 0 HD23 LEU A 9 2.073 2.087 6.609 1.00 0.00 H new ATOM 127 N ILE A 10 4.655 0.245 1.534 1.00 0.00 N ATOM 128 CA ILE A 10 6.120 0.052 1.319 1.00 0.00 C ATOM 129 C ILE A 10 6.688 0.943 0.155 1.00 0.00 C ATOM 130 O ILE A 10 7.544 0.490 -0.613 1.00 0.00 O ATOM 131 CB ILE A 10 6.473 -1.484 1.194 1.00 0.00 C ATOM 132 CG1 ILE A 10 5.655 -2.355 0.186 1.00 0.00 C ATOM 133 CG2 ILE A 10 6.479 -2.188 2.574 1.00 0.00 C ATOM 134 CD1 ILE A 10 5.848 -2.035 -1.304 1.00 0.00 C ATOM 0 H ILE A 10 4.123 0.292 0.665 1.00 0.00 H new ATOM 0 HA ILE A 10 6.641 0.414 2.206 1.00 0.00 H new ATOM 0 HB ILE A 10 7.470 -1.430 0.757 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.916 -3.401 0.348 1.00 0.00 H new ATOM 0 HG13 ILE A 10 4.596 -2.250 0.424 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.726 -3.242 2.444 1.00 0.00 H new ATOM 0 HG22 ILE A 10 7.222 -1.718 3.219 1.00 0.00 H new ATOM 0 HG23 ILE A 10 5.494 -2.100 3.032 1.00 0.00 H new ATOM 0 HD11 ILE A 10 5.230 -2.704 -1.903 1.00 0.00 H new ATOM 0 HD12 ILE A 10 5.556 -1.002 -1.495 1.00 0.00 H new ATOM 0 HD13 ILE A 10 6.896 -2.171 -1.573 1.00 0.00 H new HETATM 146 N DAB A 11 6.279 2.228 0.044 1.00 0.00 N HETATM 147 CA DAB A 11 6.778 3.149 -1.023 1.00 0.00 C HETATM 148 C DAB A 11 8.008 3.977 -0.505 1.00 0.00 C HETATM 149 O DAB A 11 7.950 5.210 -0.432 1.00 0.00 O HETATM 150 CB DAB A 11 5.624 4.053 -1.557 1.00 0.00 C HETATM 151 CG DAB A 11 4.475 3.362 -2.332 1.00 0.00 C HETATM 152 ND DAB A 11 3.369 2.940 -1.447 1.00 0.00 N HETATM 0 HG3 DAB A 11 4.090 4.045 -3.089 1.00 0.00 H new HETATM 0 HG2 DAB A 11 4.868 2.492 -2.858 1.00 0.00 H new HETATM 0 HD1 DAB A 11 3.423 3.117 -0.444 1.00 0.00 H new HETATM 0 HB3 DAB A 11 5.188 4.579 -0.708 1.00 0.00 H new HETATM 0 HB2 DAB A 11 6.063 4.809 -2.209 1.00 0.00 H new HETATM 0 HA DAB A 11 7.128 2.557 -1.869 1.00 0.00 H new ATOM 160 N THR A 12 9.135 3.311 -0.155 1.00 0.00 N ATOM 161 CA THR A 12 10.361 3.978 0.358 1.00 0.00 C ATOM 162 C THR A 12 11.352 4.198 -0.821 1.00 0.00 C ATOM 163 O THR A 12 11.979 3.251 -1.309 1.00 0.00 O ATOM 164 CB THR A 12 11.019 3.219 1.553 1.00 0.00 C ATOM 165 OG1 THR A 12 11.224 1.841 1.249 1.00 0.00 O ATOM 166 CG2 THR A 12 10.247 3.313 2.884 1.00 0.00 C ATOM 0 H THR A 12 9.222 2.297 -0.220 1.00 0.00 H new ATOM 0 HA THR A 12 10.075 4.946 0.770 1.00 0.00 H new ATOM 0 HB THR A 12 11.971 3.731 1.694 1.00 0.00 H new ATOM 0 HG1 THR A 12 11.539 1.753 0.325 1.00 0.00 H new ATOM 0 HG21 THR A 12 10.780 2.756 3.654 1.00 0.00 H new ATOM 0 HG22 THR A 12 10.164 4.358 3.184 1.00 0.00 H new ATOM 0 HG23 THR A 12 9.250 2.892 2.757 1.00 0.00 H new ATOM 174 N THR A 13 11.483 5.461 -1.266 1.00 0.00 N ATOM 175 CA THR A 13 12.389 5.844 -2.391 1.00 0.00 C ATOM 176 C THR A 13 13.865 6.035 -1.919 1.00 0.00 C ATOM 177 O THR A 13 14.733 5.268 -2.346 1.00 0.00 O ATOM 178 CB THR A 13 11.833 7.054 -3.207 1.00 0.00 C ATOM 179 OG1 THR A 13 11.614 8.189 -2.372 1.00 0.00 O ATOM 180 CG2 THR A 13 10.528 6.764 -3.970 1.00 0.00 C ATOM 0 H THR A 13 10.972 6.248 -0.866 1.00 0.00 H new ATOM 0 HA THR A 13 12.411 5.006 -3.088 1.00 0.00 H new ATOM 0 HB THR A 13 12.610 7.255 -3.944 1.00 0.00 H new ATOM 0 HG1 THR A 13 11.268 8.930 -2.912 1.00 0.00 H new ATOM 0 HG21 THR A 13 10.215 7.659 -4.508 1.00 0.00 H new ATOM 0 HG22 THR A 13 10.694 5.953 -4.679 1.00 0.00 H new ATOM 0 HG23 THR A 13 9.750 6.475 -3.263 1.00 0.00 H new ATOM 188 N ALA A 14 14.148 7.026 -1.048 1.00 0.00 N ATOM 189 CA ALA A 14 15.516 7.291 -0.536 1.00 0.00 C ATOM 190 C ALA A 14 15.876 6.400 0.678 1.00 0.00 C ATOM 191 O ALA A 14 16.857 5.658 0.694 1.00 0.00 O ATOM 192 CB ALA A 14 15.643 8.789 -0.206 1.00 0.00 C ATOM 193 OXT ALA A 14 14.994 6.529 1.725 1.00 0.00 O ATOM 0 H ALA A 14 13.442 7.663 -0.680 1.00 0.00 H new ATOM 0 HA ALA A 14 16.236 7.031 -1.312 1.00 0.00 H new ATOM 0 HB1 ALA A 14 16.645 8.995 0.171 1.00 0.00 H new ATOM 0 HB2 ALA A 14 15.467 9.376 -1.107 1.00 0.00 H new ATOM 0 HB3 ALA A 14 14.907 9.058 0.552 1.00 0.00 H new TER 200 ALA A 14