USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 102 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 GLU CD :(H bumps) USER MOD NoAdj-H: A 11 DAB HD1 : A 11 DAB ND : A 5 GLU CD :(H bumps) USER MOD NoAdj-H: A 11 DAB H2 : A 11 DAB N : A 10 ILE C :(H bumps) USER MOD Single : A 6 SER OG : rot -108:sc= 0.518 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot -67:sc= 0.00147 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -5.988 -1.515 -2.554 1.00 0.00 C HETATM 2 O ACE A 1 -5.786 -0.982 -3.649 1.00 0.00 O HETATM 3 CH3 ACE A 1 -5.676 -2.992 -2.345 1.00 0.00 C HETATM 0 H1 ACE A 1 -4.935 -3.099 -1.553 1.00 0.00 H new HETATM 0 H2 ACE A 1 -6.587 -3.520 -2.063 1.00 0.00 H new HETATM 0 H3 ACE A 1 -5.283 -3.415 -3.269 1.00 0.00 H new ATOM 7 N ILE A 2 -6.489 -0.874 -1.489 1.00 0.00 N ATOM 8 CA ILE A 2 -6.851 0.573 -1.510 1.00 0.00 C ATOM 9 C ILE A 2 -6.555 1.193 -0.102 1.00 0.00 C ATOM 10 O ILE A 2 -7.356 1.067 0.828 1.00 0.00 O ATOM 11 CB ILE A 2 -8.297 0.811 -2.103 1.00 0.00 C ATOM 12 CG1 ILE A 2 -8.513 2.255 -2.640 1.00 0.00 C ATOM 13 CG2 ILE A 2 -9.492 0.416 -1.195 1.00 0.00 C ATOM 14 CD1 ILE A 2 -7.833 2.531 -3.990 1.00 0.00 C ATOM 0 H ILE A 2 -6.658 -1.328 -0.591 1.00 0.00 H new ATOM 0 HA ILE A 2 -6.223 1.124 -2.210 1.00 0.00 H new ATOM 0 HB ILE A 2 -8.305 0.105 -2.933 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -9.583 2.437 -2.740 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -8.136 2.965 -1.904 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -10.428 0.627 -1.713 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -9.437 -0.648 -0.964 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -9.452 0.991 -0.270 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -8.032 3.559 -4.294 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -6.757 2.383 -3.893 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -8.227 1.847 -4.742 1.00 0.00 H new ATOM 26 N TRP A 3 -5.380 1.837 0.061 1.00 0.00 N ATOM 27 CA TRP A 3 -4.970 2.486 1.335 1.00 0.00 C ATOM 28 C TRP A 3 -4.042 3.663 0.921 1.00 0.00 C ATOM 29 O TRP A 3 -2.879 3.451 0.559 1.00 0.00 O ATOM 30 CB TRP A 3 -4.297 1.472 2.298 1.00 0.00 C ATOM 31 CG TRP A 3 -3.988 2.022 3.695 1.00 0.00 C ATOM 32 CD1 TRP A 3 -2.748 2.540 4.120 1.00 0.00 C ATOM 33 CD2 TRP A 3 -4.832 2.134 4.785 1.00 0.00 C ATOM 34 NE1 TRP A 3 -2.797 2.987 5.454 1.00 0.00 N ATOM 35 CE2 TRP A 3 -4.100 2.725 5.847 1.00 0.00 C ATOM 36 CE3 TRP A 3 -6.193 1.772 4.965 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -4.726 2.963 7.094 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -6.787 2.017 6.205 1.00 0.00 C ATOM 39 CH2 TRP A 3 -6.066 2.604 7.252 1.00 0.00 C ATOM 0 H TRP A 3 -4.687 1.924 -0.682 1.00 0.00 H new ATOM 0 HA TRP A 3 -5.822 2.862 1.902 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -4.947 0.603 2.400 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -3.368 1.124 1.846 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -1.867 2.588 3.497 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -2.047 3.406 6.004 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -6.755 1.318 4.162 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -4.178 3.414 7.908 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -7.822 1.749 6.359 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -6.555 2.782 8.198 1.00 0.00 H new ATOM 50 N GLY A 4 -4.574 4.898 0.968 1.00 0.00 N ATOM 51 CA GLY A 4 -3.809 6.113 0.565 1.00 0.00 C ATOM 52 C GLY A 4 -3.901 6.381 -0.953 1.00 0.00 C ATOM 53 O GLY A 4 -4.598 7.300 -1.387 1.00 0.00 O ATOM 0 H GLY A 4 -5.526 5.090 1.279 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -4.190 6.977 1.109 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -2.763 5.993 0.849 1.00 0.00 H new ATOM 57 N GLU A 5 -3.167 5.565 -1.728 1.00 0.00 N ATOM 58 CA GLU A 5 -3.123 5.630 -3.215 1.00 0.00 C ATOM 59 C GLU A 5 -3.630 4.290 -3.832 1.00 0.00 C ATOM 60 O GLU A 5 -4.607 4.302 -4.586 1.00 0.00 O ATOM 61 CB GLU A 5 -1.740 6.202 -3.643 1.00 0.00 C ATOM 62 CG GLU A 5 -1.341 6.148 -5.140 1.00 0.00 C ATOM 63 CD GLU A 5 -0.658 4.857 -5.642 1.00 0.00 C ATOM 64 OE1 GLU A 5 -1.071 4.302 -6.661 1.00 0.00 O ATOM 0 H GLU A 5 -2.576 4.828 -1.343 1.00 0.00 H new ATOM 0 HA GLU A 5 -3.829 6.338 -3.649 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -1.703 7.245 -3.329 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -0.974 5.671 -3.078 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -2.240 6.308 -5.735 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -0.672 6.985 -5.342 1.00 0.00 H new ATOM 71 N SER A 6 -2.973 3.157 -3.532 1.00 0.00 N ATOM 72 CA SER A 6 -3.379 1.809 -4.025 1.00 0.00 C ATOM 73 C SER A 6 -2.956 0.735 -2.968 1.00 0.00 C ATOM 74 O SER A 6 -3.158 0.950 -1.768 1.00 0.00 O ATOM 75 CB SER A 6 -2.975 1.588 -5.512 1.00 0.00 C ATOM 76 OG SER A 6 -1.563 1.557 -5.686 1.00 0.00 O ATOM 0 H SER A 6 -2.142 3.139 -2.940 1.00 0.00 H new ATOM 0 HA SER A 6 -4.462 1.707 -4.093 1.00 0.00 H new ATOM 0 HB2 SER A 6 -3.404 0.651 -5.868 1.00 0.00 H new ATOM 0 HB3 SER A 6 -3.397 2.385 -6.124 1.00 0.00 H new ATOM 0 HG SER A 6 -1.271 2.378 -6.135 1.00 0.00 H new ATOM 82 N GLY A 7 -2.418 -0.428 -3.378 1.00 0.00 N ATOM 83 CA GLY A 7 -2.009 -1.486 -2.428 1.00 0.00 C ATOM 84 C GLY A 7 -1.534 -2.755 -3.150 1.00 0.00 C ATOM 85 O GLY A 7 -2.350 -3.614 -3.495 1.00 0.00 O ATOM 0 H GLY A 7 -2.255 -0.661 -4.358 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.209 -1.111 -1.790 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.847 -1.732 -1.776 1.00 0.00 H new ATOM 89 N LYS A 8 -0.212 -2.860 -3.364 1.00 0.00 N ATOM 90 CA LYS A 8 0.422 -4.028 -4.041 1.00 0.00 C ATOM 91 C LYS A 8 1.803 -4.332 -3.386 1.00 0.00 C ATOM 92 O LYS A 8 1.945 -5.368 -2.731 1.00 0.00 O ATOM 93 CB LYS A 8 0.403 -3.935 -5.598 1.00 0.00 C ATOM 94 CG LYS A 8 1.016 -2.680 -6.274 1.00 0.00 C ATOM 95 CD LYS A 8 0.914 -2.662 -7.813 1.00 0.00 C ATOM 96 CE LYS A 8 1.852 -3.656 -8.523 1.00 0.00 C ATOM 97 NZ LYS A 8 1.745 -3.534 -9.988 1.00 0.00 N ATOM 0 H LYS A 8 0.456 -2.144 -3.077 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.191 -4.913 -3.872 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.924 -4.809 -5.988 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.635 -4.012 -5.922 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.520 -1.793 -5.880 1.00 0.00 H new ATOM 0 HG3 LYS A 8 2.067 -2.609 -5.992 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -0.114 -2.883 -8.100 1.00 0.00 H new ATOM 0 HD3 LYS A 8 1.135 -1.655 -8.168 1.00 0.00 H new ATOM 0 HE2 LYS A 8 2.881 -3.473 -8.214 1.00 0.00 H new ATOM 0 HE3 LYS A 8 1.604 -4.674 -8.221 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 2.387 -4.215 -10.441 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 0.767 -3.732 -10.282 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 2.005 -2.569 -10.276 1.00 0.00 H new ATOM 110 N LEU A 9 2.800 -3.442 -3.555 1.00 0.00 N ATOM 111 CA LEU A 9 4.164 -3.592 -2.968 1.00 0.00 C ATOM 112 C LEU A 9 4.348 -2.423 -1.955 1.00 0.00 C ATOM 113 O LEU A 9 4.344 -2.651 -0.743 1.00 0.00 O ATOM 114 CB LEU A 9 5.290 -3.668 -4.050 1.00 0.00 C ATOM 115 CG LEU A 9 5.120 -4.682 -5.211 1.00 0.00 C ATOM 116 CD1 LEU A 9 6.246 -4.522 -6.252 1.00 0.00 C ATOM 117 CD2 LEU A 9 5.048 -6.148 -4.740 1.00 0.00 C ATOM 0 H LEU A 9 2.690 -2.590 -4.105 1.00 0.00 H new ATOM 0 HA LEU A 9 4.254 -4.547 -2.450 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.400 -2.676 -4.487 1.00 0.00 H new ATOM 0 HB3 LEU A 9 6.226 -3.897 -3.541 1.00 0.00 H new ATOM 0 HG LEU A 9 4.159 -4.448 -5.670 1.00 0.00 H new ATOM 0 HD11 LEU A 9 6.104 -5.244 -7.056 1.00 0.00 H new ATOM 0 HD12 LEU A 9 6.221 -3.513 -6.663 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.210 -4.696 -5.774 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.929 -6.802 -5.604 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.966 -6.406 -4.213 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.198 -6.274 -4.070 1.00 0.00 H new ATOM 129 N ILE A 10 4.498 -1.183 -2.466 1.00 0.00 N ATOM 130 CA ILE A 10 4.654 0.042 -1.633 1.00 0.00 C ATOM 131 C ILE A 10 4.035 1.243 -2.421 1.00 0.00 C ATOM 132 O ILE A 10 4.727 1.879 -3.223 1.00 0.00 O ATOM 133 CB ILE A 10 6.127 0.227 -1.089 1.00 0.00 C ATOM 134 CG1 ILE A 10 6.237 1.265 0.064 1.00 0.00 C ATOM 135 CG2 ILE A 10 7.228 0.528 -2.140 1.00 0.00 C ATOM 136 CD1 ILE A 10 5.616 0.806 1.390 1.00 0.00 C ATOM 0 H ILE A 10 4.515 -0.996 -3.469 1.00 0.00 H new ATOM 0 HA ILE A 10 4.095 -0.039 -0.701 1.00 0.00 H new ATOM 0 HB ILE A 10 6.331 -0.775 -0.712 1.00 0.00 H new ATOM 0 HG12 ILE A 10 7.289 1.496 0.230 1.00 0.00 H new ATOM 0 HG13 ILE A 10 5.753 2.190 -0.249 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.190 0.633 -1.639 1.00 0.00 H new ATOM 0 HG22 ILE A 10 7.280 -0.291 -2.858 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.989 1.454 -2.663 1.00 0.00 H new ATOM 0 HD11 ILE A 10 5.737 1.589 2.139 1.00 0.00 H new ATOM 0 HD12 ILE A 10 4.555 0.604 1.244 1.00 0.00 H new ATOM 0 HD13 ILE A 10 6.115 -0.101 1.730 1.00 0.00 H new HETATM 148 N DAB A 11 2.727 1.545 -2.229 1.00 0.00 N HETATM 149 CA DAB A 11 2.057 2.676 -2.924 1.00 0.00 C HETATM 150 C DAB A 11 0.991 3.260 -1.951 1.00 0.00 C HETATM 151 O DAB A 11 -0.179 2.863 -1.977 1.00 0.00 O HETATM 152 CB DAB A 11 1.475 2.217 -4.300 1.00 0.00 C HETATM 153 CG DAB A 11 1.277 3.311 -5.376 1.00 0.00 C HETATM 154 ND DAB A 11 0.414 4.438 -4.951 1.00 0.00 N HETATM 0 HG3 DAB A 11 2.253 3.704 -5.661 1.00 0.00 H new HETATM 0 HG2 DAB A 11 0.845 2.854 -6.266 1.00 0.00 H new HETATM 0 HB3 DAB A 11 2.136 1.453 -4.710 1.00 0.00 H new HETATM 0 HB2 DAB A 11 0.511 1.741 -4.119 1.00 0.00 H new HETATM 0 HA DAB A 11 2.764 3.468 -3.171 1.00 0.00 H new HETATM 0 H DAB A 11 2.448 1.292 -1.281 1.00 0.00 H new ATOM 162 N THR A 12 1.416 4.209 -1.094 1.00 0.00 N ATOM 163 CA THR A 12 0.518 4.863 -0.102 1.00 0.00 C ATOM 164 C THR A 12 0.841 6.385 -0.113 1.00 0.00 C ATOM 165 O THR A 12 1.876 6.817 0.407 1.00 0.00 O ATOM 166 CB THR A 12 0.673 4.203 1.305 1.00 0.00 C ATOM 167 OG1 THR A 12 0.307 2.827 1.241 1.00 0.00 O ATOM 168 CG2 THR A 12 -0.183 4.830 2.421 1.00 0.00 C ATOM 0 H THR A 12 2.378 4.546 -1.063 1.00 0.00 H new ATOM 0 HA THR A 12 -0.531 4.729 -0.365 1.00 0.00 H new ATOM 0 HB THR A 12 1.721 4.359 1.559 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.652 2.752 1.056 1.00 0.00 H new ATOM 0 HG21 THR A 12 -0.004 4.302 3.357 1.00 0.00 H new ATOM 0 HG22 THR A 12 0.086 5.880 2.540 1.00 0.00 H new ATOM 0 HG23 THR A 12 -1.238 4.753 2.157 1.00 0.00 H new ATOM 176 N THR A 13 -0.062 7.180 -0.711 1.00 0.00 N ATOM 177 CA THR A 13 0.078 8.660 -0.805 1.00 0.00 C ATOM 178 C THR A 13 -1.361 9.223 -0.617 1.00 0.00 C ATOM 179 O THR A 13 -2.152 9.264 -1.566 1.00 0.00 O ATOM 180 CB THR A 13 0.756 9.092 -2.145 1.00 0.00 C ATOM 181 OG1 THR A 13 2.037 8.483 -2.272 1.00 0.00 O ATOM 182 CG2 THR A 13 0.977 10.609 -2.275 1.00 0.00 C ATOM 0 H THR A 13 -0.913 6.824 -1.146 1.00 0.00 H new ATOM 0 HA THR A 13 0.742 9.064 -0.040 1.00 0.00 H new ATOM 0 HB THR A 13 0.063 8.771 -2.923 1.00 0.00 H new ATOM 0 HG1 THR A 13 2.449 8.761 -3.116 1.00 0.00 H new ATOM 0 HG21 THR A 13 1.452 10.827 -3.232 1.00 0.00 H new ATOM 0 HG22 THR A 13 0.017 11.122 -2.221 1.00 0.00 H new ATOM 0 HG23 THR A 13 1.619 10.954 -1.465 1.00 0.00 H new ATOM 190 N ALA A 14 -1.689 9.655 0.617 1.00 0.00 N ATOM 191 CA ALA A 14 -3.024 10.209 0.949 1.00 0.00 C ATOM 192 C ALA A 14 -3.081 11.729 0.674 1.00 0.00 C ATOM 193 O ALA A 14 -2.425 12.569 1.290 1.00 0.00 O ATOM 194 CB ALA A 14 -3.336 9.887 2.422 1.00 0.00 C ATOM 195 OXT ALA A 14 -3.944 12.037 -0.345 1.00 0.00 O ATOM 0 H ALA A 14 -1.045 9.632 1.408 1.00 0.00 H new ATOM 0 HA ALA A 14 -3.781 9.750 0.313 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -4.315 10.288 2.683 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.336 8.807 2.566 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.577 10.338 3.062 1.00 0.00 H new TER 202 ALA A 14