USER MOD reduce.3.24.130724 H: found=0, std=0, add=94, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 99 hydrogens (8 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 SET HG : A 5 SET OG : A 5 SET CB :(short bond) USER MOD NoAdj-H: A 5 SET HB3 : A 5 SET CB : A 6 SER N :(H bumps) USER MOD NoAdj-H: A 5 SET HB2 : A 5 SET CB : A 6 SER N :(H bumps) USER MOD NoAdj-H: A 5 SET HA : A 5 SET CA : A 5 SET N :(H bumps) USER MOD NoAdj-H: A 5 SET H2 : A 5 SET NT : A 11 ASP CG :(H bumps) USER MOD NoAdj-H: A 5 SET H2 : A 5 SET N : A 4 GLY C :(H bumps) USER MOD NoAdj-H: A 5 SET H : A 5 SET N : A 4 GLY C :(H bumps) USER MOD Single : A 6 SER OG : rot 18:sc= 0.775 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 27:sc= 0.0439 USER MOD Single : A 13 THR OG1 : rot 96:sc= 0.776 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -8.082 -4.566 3.702 1.00 0.00 C HETATM 2 O ACE A 1 -8.787 -4.866 2.736 1.00 0.00 O HETATM 3 CH3 ACE A 1 -7.411 -5.651 4.538 1.00 0.00 C HETATM 0 H1 ACE A 1 -6.330 -5.517 4.508 1.00 0.00 H new HETATM 0 H2 ACE A 1 -7.757 -5.582 5.569 1.00 0.00 H new HETATM 0 H3 ACE A 1 -7.666 -6.631 4.135 1.00 0.00 H new ATOM 7 N ILE A 2 -7.837 -3.309 4.091 1.00 0.00 N ATOM 8 CA ILE A 2 -8.409 -2.112 3.401 1.00 0.00 C ATOM 9 C ILE A 2 -7.509 -1.640 2.212 1.00 0.00 C ATOM 10 O ILE A 2 -6.276 -1.704 2.277 1.00 0.00 O ATOM 11 CB ILE A 2 -8.722 -0.942 4.405 1.00 0.00 C ATOM 12 CG1 ILE A 2 -7.493 -0.399 5.199 1.00 0.00 C ATOM 13 CG2 ILE A 2 -9.897 -1.297 5.352 1.00 0.00 C ATOM 14 CD1 ILE A 2 -7.671 1.014 5.776 1.00 0.00 C ATOM 0 H ILE A 2 -7.242 -3.077 4.887 1.00 0.00 H new ATOM 0 HA ILE A 2 -9.363 -2.420 2.974 1.00 0.00 H new ATOM 0 HB ILE A 2 -9.025 -0.113 3.766 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -7.275 -1.085 6.017 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -6.624 -0.401 4.541 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -10.082 -0.464 6.030 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -10.793 -1.492 4.763 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -9.643 -2.185 5.930 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -6.767 1.305 6.310 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -7.856 1.718 4.964 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -8.517 1.022 6.463 1.00 0.00 H new ATOM 26 N TRP A 3 -8.150 -1.142 1.137 1.00 0.00 N ATOM 27 CA TRP A 3 -7.440 -0.636 -0.070 1.00 0.00 C ATOM 28 C TRP A 3 -7.256 0.904 0.020 1.00 0.00 C ATOM 29 O TRP A 3 -8.199 1.670 0.248 1.00 0.00 O ATOM 30 CB TRP A 3 -8.173 -1.047 -1.376 1.00 0.00 C ATOM 31 CG TRP A 3 -7.779 -2.444 -1.866 1.00 0.00 C ATOM 32 CD1 TRP A 3 -8.300 -3.655 -1.380 1.00 0.00 C ATOM 33 CD2 TRP A 3 -6.769 -2.798 -2.744 1.00 0.00 C ATOM 34 NE1 TRP A 3 -7.671 -4.770 -1.964 1.00 0.00 N ATOM 35 CE2 TRP A 3 -6.712 -4.213 -2.797 1.00 0.00 C ATOM 36 CE3 TRP A 3 -5.821 -2.013 -3.449 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -5.707 -4.855 -3.560 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -4.847 -2.668 -4.204 1.00 0.00 C ATOM 39 CH2 TRP A 3 -4.789 -4.067 -4.258 1.00 0.00 C ATOM 0 H TRP A 3 -9.166 -1.076 1.073 1.00 0.00 H new ATOM 0 HA TRP A 3 -6.452 -1.096 -0.103 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -9.249 -1.017 -1.207 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -7.952 -0.318 -2.156 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -9.089 -3.722 -0.646 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -7.873 -5.758 -1.810 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -5.852 -0.934 -3.403 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -5.651 -5.933 -3.602 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -4.125 -2.086 -4.757 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -4.021 -4.544 -4.849 1.00 0.00 H new ATOM 50 N GLY A 4 -6.006 1.319 -0.199 1.00 0.00 N ATOM 51 CA GLY A 4 -5.600 2.739 -0.152 1.00 0.00 C ATOM 52 C GLY A 4 -4.069 2.859 -0.279 1.00 0.00 C ATOM 53 O GLY A 4 -3.328 2.130 0.390 1.00 0.00 O ATOM 0 H GLY A 4 -5.239 0.683 -0.415 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -6.083 3.290 -0.959 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -5.931 3.189 0.784 1.00 0.00 H new HETATM 57 N SET A 5 -3.591 3.810 -1.105 1.00 0.00 N HETATM 58 CA SET A 5 -2.131 4.012 -1.327 1.00 0.00 C HETATM 59 CB SET A 5 -1.489 4.822 -0.159 1.00 0.00 C HETATM 60 OG SET A 5 -1.539 6.056 -0.137 1.00 0.00 O HETATM 61 NT SET A 5 -0.595 4.172 -3.309 1.00 0.00 N HETATM 62 C SET A 5 -1.882 4.639 -2.735 1.00 0.00 C HETATM 0 HA SET A 5 -1.628 3.045 -1.322 1.00 0.00 H new HETATM 0 H SET A 5 0.272 4.704 -3.240 1.00 0.00 H new ATOM 68 N SER A 6 -0.913 4.100 0.822 1.00 0.00 N ATOM 69 CA SER A 6 -0.268 4.695 2.021 1.00 0.00 C ATOM 70 C SER A 6 0.644 3.604 2.645 1.00 0.00 C ATOM 71 O SER A 6 0.168 2.539 3.060 1.00 0.00 O ATOM 72 CB SER A 6 -1.301 5.180 3.073 1.00 0.00 C ATOM 73 OG SER A 6 -1.988 6.343 2.626 1.00 0.00 O ATOM 0 HA SER A 6 0.301 5.574 1.718 1.00 0.00 H new ATOM 0 HB2 SER A 6 -2.020 4.385 3.273 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.792 5.394 4.013 1.00 0.00 H new ATOM 0 HG SER A 6 -1.888 6.429 1.655 1.00 0.00 H new ATOM 79 N GLY A 7 1.954 3.881 2.713 1.00 0.00 N ATOM 80 CA GLY A 7 2.928 2.929 3.286 1.00 0.00 C ATOM 81 C GLY A 7 4.350 3.502 3.229 1.00 0.00 C ATOM 82 O GLY A 7 4.749 4.250 4.126 1.00 0.00 O ATOM 0 H GLY A 7 2.367 4.753 2.381 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.662 2.708 4.320 1.00 0.00 H new ATOM 0 HA3 GLY A 7 2.888 1.988 2.738 1.00 0.00 H new ATOM 86 N LYS A 8 5.110 3.129 2.184 1.00 0.00 N ATOM 87 CA LYS A 8 6.507 3.609 1.991 1.00 0.00 C ATOM 88 C LYS A 8 6.831 3.584 0.467 1.00 0.00 C ATOM 89 O LYS A 8 6.663 4.612 -0.195 1.00 0.00 O ATOM 90 CB LYS A 8 7.507 2.867 2.935 1.00 0.00 C ATOM 91 CG LYS A 8 8.940 3.446 2.937 1.00 0.00 C ATOM 92 CD LYS A 8 9.887 2.696 3.896 1.00 0.00 C ATOM 93 CE LYS A 8 11.312 3.278 3.889 1.00 0.00 C ATOM 94 NZ LYS A 8 12.192 2.537 4.817 1.00 0.00 N ATOM 0 H LYS A 8 4.787 2.495 1.453 1.00 0.00 H new ATOM 0 HA LYS A 8 6.622 4.647 2.303 1.00 0.00 H new ATOM 0 HB2 LYS A 8 7.116 2.896 3.952 1.00 0.00 H new ATOM 0 HB3 LYS A 8 7.553 1.818 2.641 1.00 0.00 H new ATOM 0 HG2 LYS A 8 9.346 3.403 1.926 1.00 0.00 H new ATOM 0 HG3 LYS A 8 8.901 4.498 3.221 1.00 0.00 H new ATOM 0 HD2 LYS A 8 9.484 2.740 4.908 1.00 0.00 H new ATOM 0 HD3 LYS A 8 9.926 1.644 3.614 1.00 0.00 H new ATOM 0 HE2 LYS A 8 11.722 3.233 2.880 1.00 0.00 H new ATOM 0 HE3 LYS A 8 11.280 4.330 4.174 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 13.147 2.949 4.794 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 11.811 2.601 5.783 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 12.239 1.539 4.529 1.00 0.00 H new ATOM 108 N LEU A 9 7.283 2.436 -0.083 1.00 0.00 N ATOM 109 CA LEU A 9 7.627 2.295 -1.527 1.00 0.00 C ATOM 110 C LEU A 9 6.475 1.662 -2.375 1.00 0.00 C ATOM 111 O LEU A 9 6.217 2.183 -3.464 1.00 0.00 O ATOM 112 CB LEU A 9 9.034 1.615 -1.636 1.00 0.00 C ATOM 113 CG LEU A 9 9.723 1.437 -3.022 1.00 0.00 C ATOM 114 CD1 LEU A 9 9.160 0.275 -3.862 1.00 0.00 C ATOM 115 CD2 LEU A 9 9.802 2.735 -3.849 1.00 0.00 C ATOM 0 H LEU A 9 7.422 1.580 0.454 1.00 0.00 H new ATOM 0 HA LEU A 9 7.718 3.274 -1.997 1.00 0.00 H new ATOM 0 HB2 LEU A 9 9.717 2.188 -1.009 1.00 0.00 H new ATOM 0 HB3 LEU A 9 8.947 0.624 -1.191 1.00 0.00 H new ATOM 0 HG LEU A 9 10.746 1.164 -2.762 1.00 0.00 H new ATOM 0 HD11 LEU A 9 9.694 0.220 -4.811 1.00 0.00 H new ATOM 0 HD12 LEU A 9 9.287 -0.662 -3.319 1.00 0.00 H new ATOM 0 HD13 LEU A 9 8.100 0.443 -4.051 1.00 0.00 H new ATOM 0 HD21 LEU A 9 10.294 2.531 -4.800 1.00 0.00 H new ATOM 0 HD22 LEU A 9 8.796 3.110 -4.034 1.00 0.00 H new ATOM 0 HD23 LEU A 9 10.372 3.483 -3.298 1.00 0.00 H new ATOM 127 N ILE A 10 5.790 0.578 -1.933 1.00 0.00 N ATOM 128 CA ILE A 10 4.689 -0.061 -2.714 1.00 0.00 C ATOM 129 C ILE A 10 3.311 0.544 -2.302 1.00 0.00 C ATOM 130 O ILE A 10 3.010 0.708 -1.114 1.00 0.00 O ATOM 131 CB ILE A 10 4.729 -1.634 -2.659 1.00 0.00 C ATOM 132 CG1 ILE A 10 4.563 -2.304 -1.257 1.00 0.00 C ATOM 133 CG2 ILE A 10 5.992 -2.189 -3.365 1.00 0.00 C ATOM 134 CD1 ILE A 10 3.115 -2.634 -0.858 1.00 0.00 C ATOM 0 H ILE A 10 5.977 0.124 -1.039 1.00 0.00 H new ATOM 0 HA ILE A 10 4.843 0.174 -3.767 1.00 0.00 H new ATOM 0 HB ILE A 10 3.824 -1.915 -3.198 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.147 -3.224 -1.240 1.00 0.00 H new ATOM 0 HG13 ILE A 10 4.989 -1.642 -0.503 1.00 0.00 H new ATOM 0 HG21 ILE A 10 5.991 -3.278 -3.310 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.991 -1.878 -4.410 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.884 -1.802 -2.872 1.00 0.00 H new ATOM 0 HD11 ILE A 10 3.106 -3.095 0.130 1.00 0.00 H new ATOM 0 HD12 ILE A 10 2.526 -1.717 -0.836 1.00 0.00 H new ATOM 0 HD13 ILE A 10 2.686 -3.324 -1.585 1.00 0.00 H new ATOM 146 N ASP A 11 2.481 0.870 -3.308 1.00 0.00 N ATOM 147 CA ASP A 11 1.125 1.447 -3.089 1.00 0.00 C ATOM 148 C ASP A 11 -0.005 0.397 -2.799 1.00 0.00 C ATOM 149 O ASP A 11 -0.860 0.680 -1.956 1.00 0.00 O ATOM 150 CB ASP A 11 0.803 2.397 -4.284 1.00 0.00 C ATOM 151 CG ASP A 11 -0.542 3.142 -4.169 1.00 0.00 C ATOM 152 OD1 ASP A 11 -1.520 2.722 -4.793 1.00 0.00 O ATOM 0 H ASP A 11 2.720 0.746 -4.292 1.00 0.00 H new ATOM 0 HA ASP A 11 1.146 2.017 -2.160 1.00 0.00 H new ATOM 0 HB2 ASP A 11 1.603 3.131 -4.373 1.00 0.00 H new ATOM 0 HB3 ASP A 11 0.802 1.813 -5.205 1.00 0.00 H new ATOM 157 N THR A 12 -0.034 -0.774 -3.473 1.00 0.00 N ATOM 158 CA THR A 12 -1.087 -1.816 -3.280 1.00 0.00 C ATOM 159 C THR A 12 -1.165 -2.381 -1.825 1.00 0.00 C ATOM 160 O THR A 12 -0.160 -2.839 -1.271 1.00 0.00 O ATOM 161 CB THR A 12 -0.928 -2.981 -4.307 1.00 0.00 C ATOM 162 OG1 THR A 12 0.323 -3.648 -4.149 1.00 0.00 O ATOM 163 CG2 THR A 12 -1.072 -2.576 -5.785 1.00 0.00 C ATOM 0 H THR A 12 0.668 -1.031 -4.167 1.00 0.00 H new ATOM 0 HA THR A 12 -2.032 -1.304 -3.460 1.00 0.00 H new ATOM 0 HB THR A 12 -1.761 -3.643 -4.073 1.00 0.00 H new ATOM 0 HG1 THR A 12 0.631 -3.551 -3.224 1.00 0.00 H new ATOM 0 HG21 THR A 12 -0.945 -3.455 -6.417 1.00 0.00 H new ATOM 0 HG22 THR A 12 -2.061 -2.150 -5.951 1.00 0.00 H new ATOM 0 HG23 THR A 12 -0.312 -1.836 -6.035 1.00 0.00 H new ATOM 171 N THR A 13 -2.369 -2.328 -1.226 1.00 0.00 N ATOM 172 CA THR A 13 -2.623 -2.823 0.156 1.00 0.00 C ATOM 173 C THR A 13 -3.838 -3.787 0.067 1.00 0.00 C ATOM 174 O THR A 13 -4.994 -3.355 0.005 1.00 0.00 O ATOM 175 CB THR A 13 -2.833 -1.676 1.194 1.00 0.00 C ATOM 176 OG1 THR A 13 -3.924 -0.837 0.831 1.00 0.00 O ATOM 177 CG2 THR A 13 -1.601 -0.784 1.430 1.00 0.00 C ATOM 0 H THR A 13 -3.198 -1.943 -1.679 1.00 0.00 H new ATOM 0 HA THR A 13 -1.745 -3.348 0.533 1.00 0.00 H new ATOM 0 HB THR A 13 -3.038 -2.204 2.126 1.00 0.00 H new ATOM 0 HG1 THR A 13 -4.733 -1.130 1.301 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.843 -0.017 2.166 1.00 0.00 H new ATOM 0 HG22 THR A 13 -0.776 -1.393 1.799 1.00 0.00 H new ATOM 0 HG23 THR A 13 -1.311 -0.309 0.493 1.00 0.00 H new ATOM 185 N ALA A 14 -3.558 -5.103 0.065 1.00 0.00 N ATOM 186 CA ALA A 14 -4.597 -6.158 -0.028 1.00 0.00 C ATOM 187 C ALA A 14 -5.464 -6.279 1.247 1.00 0.00 C ATOM 188 O ALA A 14 -5.019 -6.545 2.364 1.00 0.00 O ATOM 189 CB ALA A 14 -3.910 -7.493 -0.365 1.00 0.00 C ATOM 190 OXT ALA A 14 -6.789 -6.040 0.990 1.00 0.00 O ATOM 0 H ALA A 14 -2.608 -5.470 0.127 1.00 0.00 H new ATOM 0 HA ALA A 14 -5.292 -5.880 -0.820 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -4.660 -8.280 -0.437 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.386 -7.403 -1.317 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.196 -7.743 0.420 1.00 0.00 H new TER 197 ALA A 14