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 38:sc= 0.308 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 17:sc= 0.187 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 9.117 9.919 0.445 1.00 0.00 C HETATM 2 O ACE A 1 8.451 10.233 1.434 1.00 0.00 O HETATM 3 CH3 ACE A 1 10.641 9.886 0.514 1.00 0.00 C HETATM 0 H1 ACE A 1 10.994 8.880 0.289 1.00 0.00 H new HETATM 0 H2 ACE A 1 11.053 10.586 -0.213 1.00 0.00 H new HETATM 0 H3 ACE A 1 10.966 10.169 1.515 1.00 0.00 H new ATOM 7 N ILE A 2 8.584 9.568 -0.735 1.00 0.00 N ATOM 8 CA ILE A 2 7.117 9.545 -1.002 1.00 0.00 C ATOM 9 C ILE A 2 6.459 8.306 -0.305 1.00 0.00 C ATOM 10 O ILE A 2 6.765 7.161 -0.654 1.00 0.00 O ATOM 11 CB ILE A 2 6.786 9.694 -2.541 1.00 0.00 C ATOM 12 CG1 ILE A 2 7.298 8.556 -3.484 1.00 0.00 C ATOM 13 CG2 ILE A 2 7.221 11.077 -3.088 1.00 0.00 C ATOM 14 CD1 ILE A 2 6.233 7.515 -3.864 1.00 0.00 C ATOM 0 H ILE A 2 9.148 9.290 -1.538 1.00 0.00 H new ATOM 0 HA ILE A 2 6.659 10.425 -0.551 1.00 0.00 H new ATOM 0 HB ILE A 2 5.700 9.600 -2.564 1.00 0.00 H new ATOM 0 HG12 ILE A 2 7.689 9.006 -4.396 1.00 0.00 H new ATOM 0 HG13 ILE A 2 8.130 8.046 -2.998 1.00 0.00 H new ATOM 0 HG21 ILE A 2 6.977 11.142 -4.148 1.00 0.00 H new ATOM 0 HG22 ILE A 2 6.696 11.864 -2.546 1.00 0.00 H new ATOM 0 HG23 ILE A 2 8.296 11.199 -2.955 1.00 0.00 H new ATOM 0 HD11 ILE A 2 6.675 6.764 -4.519 1.00 0.00 H new ATOM 0 HD12 ILE A 2 5.857 7.033 -2.962 1.00 0.00 H new ATOM 0 HD13 ILE A 2 5.410 8.008 -4.381 1.00 0.00 H new ATOM 26 N TRP A 3 5.606 8.544 0.713 1.00 0.00 N ATOM 27 CA TRP A 3 4.898 7.468 1.461 1.00 0.00 C ATOM 28 C TRP A 3 3.371 7.723 1.329 1.00 0.00 C ATOM 29 O TRP A 3 2.771 8.478 2.103 1.00 0.00 O ATOM 30 CB TRP A 3 5.371 7.406 2.943 1.00 0.00 C ATOM 31 CG TRP A 3 6.508 6.408 3.191 1.00 0.00 C ATOM 32 CD1 TRP A 3 7.859 6.592 2.844 1.00 0.00 C ATOM 33 CD2 TRP A 3 6.442 5.148 3.763 1.00 0.00 C ATOM 34 NE1 TRP A 3 8.646 5.481 3.191 1.00 0.00 N ATOM 35 CE2 TRP A 3 7.747 4.597 3.759 1.00 0.00 C ATOM 36 CE3 TRP A 3 5.354 4.415 4.305 1.00 0.00 C ATOM 37 CZ2 TRP A 3 7.977 3.313 4.305 1.00 0.00 C ATOM 38 CZ3 TRP A 3 5.607 3.153 4.845 1.00 0.00 C ATOM 39 CH2 TRP A 3 6.898 2.609 4.845 1.00 0.00 C ATOM 0 H TRP A 3 5.385 9.483 1.044 1.00 0.00 H new ATOM 0 HA TRP A 3 5.133 6.491 1.040 1.00 0.00 H new ATOM 0 HB2 TRP A 3 5.699 8.399 3.251 1.00 0.00 H new ATOM 0 HB3 TRP A 3 4.523 7.140 3.574 1.00 0.00 H new ATOM 0 HD1 TRP A 3 8.245 7.481 2.368 1.00 0.00 H new ATOM 0 HE1 TRP A 3 9.649 5.355 3.055 1.00 0.00 H new ATOM 0 HE3 TRP A 3 4.354 4.824 4.300 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 8.968 2.885 4.305 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 4.793 2.586 5.271 1.00 0.00 H new ATOM 0 HH2 TRP A 3 7.062 1.629 5.269 1.00 0.00 H new ATOM 50 N GLY A 4 2.762 7.075 0.326 1.00 0.00 N ATOM 51 CA GLY A 4 1.310 7.188 0.058 1.00 0.00 C ATOM 52 C GLY A 4 0.817 5.941 -0.690 1.00 0.00 C ATOM 53 O GLY A 4 0.781 5.939 -1.924 1.00 0.00 O ATOM 0 H GLY A 4 3.253 6.460 -0.322 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.766 7.299 0.996 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.109 8.081 -0.534 1.00 0.00 H new ATOM 57 N ASP A 5 0.449 4.889 0.065 1.00 0.00 N ATOM 58 CA ASP A 5 -0.031 3.604 -0.514 1.00 0.00 C ATOM 59 C ASP A 5 -1.181 3.044 0.370 1.00 0.00 C ATOM 60 O ASP A 5 -0.975 2.723 1.547 1.00 0.00 O ATOM 61 CB ASP A 5 1.120 2.562 -0.608 1.00 0.00 C ATOM 62 CG ASP A 5 2.199 2.845 -1.671 1.00 0.00 C ATOM 63 OD1 ASP A 5 1.945 2.625 -2.857 1.00 0.00 O ATOM 0 H ASP A 5 0.473 4.897 1.085 1.00 0.00 H new ATOM 0 HA ASP A 5 -0.394 3.792 -1.524 1.00 0.00 H new ATOM 0 HB2 ASP A 5 1.605 2.497 0.366 1.00 0.00 H new ATOM 0 HB3 ASP A 5 0.683 1.585 -0.813 1.00 0.00 H new ATOM 68 N SER A 6 -2.385 2.900 -0.219 1.00 0.00 N ATOM 69 CA SER A 6 -3.584 2.368 0.472 1.00 0.00 C ATOM 70 C SER A 6 -3.665 0.816 0.324 1.00 0.00 C ATOM 71 O SER A 6 -4.379 0.281 -0.530 1.00 0.00 O ATOM 72 CB SER A 6 -4.843 3.116 -0.029 1.00 0.00 C ATOM 73 OG SER A 6 -5.086 2.906 -1.419 1.00 0.00 O ATOM 0 H SER A 6 -2.557 3.150 -1.193 1.00 0.00 H new ATOM 0 HA SER A 6 -3.515 2.552 1.544 1.00 0.00 H new ATOM 0 HB2 SER A 6 -5.710 2.784 0.542 1.00 0.00 H new ATOM 0 HB3 SER A 6 -4.726 4.183 0.159 1.00 0.00 H new ATOM 0 HG SER A 6 -4.864 1.981 -1.654 1.00 0.00 H new ATOM 79 N GLY A 7 -2.906 0.118 1.181 1.00 0.00 N ATOM 80 CA GLY A 7 -2.829 -1.363 1.185 1.00 0.00 C ATOM 81 C GLY A 7 -1.394 -1.795 1.527 1.00 0.00 C ATOM 82 O GLY A 7 -1.088 -2.056 2.693 1.00 0.00 O ATOM 0 H GLY A 7 -2.325 0.558 1.894 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.528 -1.773 1.914 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.117 -1.756 0.210 1.00 0.00 H new ATOM 86 N LYS A 8 -0.519 -1.851 0.503 1.00 0.00 N ATOM 87 CA LYS A 8 0.907 -2.223 0.666 1.00 0.00 C ATOM 88 C LYS A 8 1.705 -0.953 1.100 1.00 0.00 C ATOM 89 O LYS A 8 2.182 -0.191 0.253 1.00 0.00 O ATOM 90 CB LYS A 8 1.407 -2.842 -0.671 1.00 0.00 C ATOM 91 CG LYS A 8 2.845 -3.424 -0.624 1.00 0.00 C ATOM 92 CD LYS A 8 3.731 -3.115 -1.851 1.00 0.00 C ATOM 93 CE LYS A 8 4.157 -1.634 -1.960 1.00 0.00 C ATOM 94 NZ LYS A 8 5.123 -1.427 -3.057 1.00 0.00 N ATOM 0 H LYS A 8 -0.778 -1.640 -0.461 1.00 0.00 H new ATOM 0 HA LYS A 8 1.052 -2.973 1.444 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.720 -3.634 -0.967 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.365 -2.077 -1.447 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.343 -3.042 0.267 1.00 0.00 H new ATOM 0 HG3 LYS A 8 2.776 -4.506 -0.511 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.625 -3.737 -1.807 1.00 0.00 H new ATOM 0 HD3 LYS A 8 3.192 -3.395 -2.756 1.00 0.00 H new ATOM 0 HE2 LYS A 8 3.277 -1.013 -2.127 1.00 0.00 H new ATOM 0 HE3 LYS A 8 4.601 -1.312 -1.018 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 5.387 -0.422 -3.102 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 5.973 -2.001 -2.884 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 4.690 -1.711 -3.959 1.00 0.00 H new ATOM 108 N LEU A 9 1.864 -0.749 2.421 1.00 0.00 N ATOM 109 CA LEU A 9 2.569 0.432 2.990 1.00 0.00 C ATOM 110 C LEU A 9 4.125 0.304 3.030 1.00 0.00 C ATOM 111 O LEU A 9 4.740 0.123 4.083 1.00 0.00 O ATOM 112 CB LEU A 9 1.901 0.888 4.324 1.00 0.00 C ATOM 113 CG LEU A 9 1.944 -0.015 5.597 1.00 0.00 C ATOM 114 CD1 LEU A 9 1.622 0.821 6.851 1.00 0.00 C ATOM 115 CD2 LEU A 9 0.987 -1.224 5.541 1.00 0.00 C ATOM 0 H LEU A 9 1.511 -1.393 3.129 1.00 0.00 H new ATOM 0 HA LEU A 9 2.436 1.254 2.287 1.00 0.00 H new ATOM 0 HB2 LEU A 9 2.350 1.843 4.595 1.00 0.00 H new ATOM 0 HB3 LEU A 9 0.851 1.081 4.105 1.00 0.00 H new ATOM 0 HG LEU A 9 2.957 -0.414 5.642 1.00 0.00 H new ATOM 0 HD11 LEU A 9 1.655 0.181 7.733 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.357 1.620 6.954 1.00 0.00 H new ATOM 0 HD13 LEU A 9 0.627 1.254 6.754 1.00 0.00 H new ATOM 0 HD21 LEU A 9 1.076 -1.801 6.461 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -0.039 -0.871 5.431 1.00 0.00 H new ATOM 0 HD23 LEU A 9 1.247 -1.855 4.691 1.00 0.00 H new ATOM 127 N ILE A 10 4.744 0.411 1.840 1.00 0.00 N ATOM 128 CA ILE A 10 6.218 0.356 1.649 1.00 0.00 C ATOM 129 C ILE A 10 6.551 0.928 0.231 1.00 0.00 C ATOM 130 O ILE A 10 6.942 0.184 -0.676 1.00 0.00 O ATOM 131 CB ILE A 10 6.888 -1.025 2.028 1.00 0.00 C ATOM 132 CG1 ILE A 10 8.443 -1.020 2.013 1.00 0.00 C ATOM 133 CG2 ILE A 10 6.375 -2.252 1.235 1.00 0.00 C ATOM 134 CD1 ILE A 10 9.092 -0.005 2.964 1.00 0.00 C ATOM 0 H ILE A 10 4.233 0.540 0.967 1.00 0.00 H new ATOM 0 HA ILE A 10 6.702 0.999 2.384 1.00 0.00 H new ATOM 0 HB ILE A 10 6.556 -1.139 3.060 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.798 -2.018 2.271 1.00 0.00 H new ATOM 0 HG13 ILE A 10 8.782 -0.814 0.998 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.898 -3.147 1.571 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.305 -2.372 1.403 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.560 -2.101 0.172 1.00 0.00 H new ATOM 0 HD11 ILE A 10 10.177 -0.074 2.885 1.00 0.00 H new ATOM 0 HD12 ILE A 10 8.772 1.002 2.695 1.00 0.00 H new ATOM 0 HD13 ILE A 10 8.789 -0.221 3.988 1.00 0.00 H new HETATM 146 N DAB A 11 6.391 2.257 0.038 1.00 0.00 N HETATM 147 CA DAB A 11 6.700 2.927 -1.266 1.00 0.00 C HETATM 148 C DAB A 11 8.212 3.287 -1.449 1.00 0.00 C HETATM 149 O DAB A 11 8.708 3.128 -2.568 1.00 0.00 O HETATM 150 CB DAB A 11 5.768 4.142 -1.571 1.00 0.00 C HETATM 151 CG DAB A 11 4.397 3.816 -2.203 1.00 0.00 C HETATM 152 ND DAB A 11 3.377 3.338 -1.248 1.00 0.00 N HETATM 0 HG3 DAB A 11 4.019 4.709 -2.700 1.00 0.00 H new HETATM 0 HG2 DAB A 11 4.538 3.058 -2.973 1.00 0.00 H new HETATM 0 HD1 DAB A 11 3.608 3.247 -0.259 1.00 0.00 H new HETATM 0 HB3 DAB A 11 5.595 4.682 -0.640 1.00 0.00 H new HETATM 0 HB2 DAB A 11 6.299 4.820 -2.239 1.00 0.00 H new HETATM 0 HA DAB A 11 6.480 2.170 -2.019 1.00 0.00 H new ATOM 160 N THR A 12 8.936 3.779 -0.417 1.00 0.00 N ATOM 161 CA THR A 12 10.372 4.131 -0.510 1.00 0.00 C ATOM 162 C THR A 12 11.079 3.506 0.726 1.00 0.00 C ATOM 163 O THR A 12 10.958 4.004 1.850 1.00 0.00 O ATOM 164 CB THR A 12 10.610 5.665 -0.639 1.00 0.00 C ATOM 165 OG1 THR A 12 9.877 6.405 0.332 1.00 0.00 O ATOM 166 CG2 THR A 12 10.275 6.238 -2.024 1.00 0.00 C ATOM 0 H THR A 12 8.539 3.944 0.508 1.00 0.00 H new ATOM 0 HA THR A 12 10.800 3.723 -1.426 1.00 0.00 H new ATOM 0 HB THR A 12 11.682 5.776 -0.473 1.00 0.00 H new ATOM 0 HG1 THR A 12 9.583 5.804 1.048 1.00 0.00 H new ATOM 0 HG21 THR A 12 10.468 7.311 -2.030 1.00 0.00 H new ATOM 0 HG22 THR A 12 10.895 5.753 -2.778 1.00 0.00 H new ATOM 0 HG23 THR A 12 9.224 6.057 -2.248 1.00 0.00 H new ATOM 174 N THR A 13 11.822 2.403 0.506 1.00 0.00 N ATOM 175 CA THR A 13 12.556 1.686 1.586 1.00 0.00 C ATOM 176 C THR A 13 13.912 2.388 1.917 1.00 0.00 C ATOM 177 O THR A 13 14.763 2.569 1.039 1.00 0.00 O ATOM 178 CB THR A 13 12.684 0.168 1.245 1.00 0.00 C ATOM 179 OG1 THR A 13 13.205 -0.529 2.373 1.00 0.00 O ATOM 180 CG2 THR A 13 13.541 -0.217 0.023 1.00 0.00 C ATOM 0 H THR A 13 11.934 1.981 -0.416 1.00 0.00 H new ATOM 0 HA THR A 13 11.979 1.739 2.509 1.00 0.00 H new ATOM 0 HB THR A 13 11.665 -0.115 0.981 1.00 0.00 H new ATOM 0 HG1 THR A 13 13.284 -1.482 2.160 1.00 0.00 H new ATOM 0 HG21 THR A 13 13.541 -1.301 -0.095 1.00 0.00 H new ATOM 0 HG22 THR A 13 13.126 0.245 -0.873 1.00 0.00 H new ATOM 0 HG23 THR A 13 14.563 0.132 0.171 1.00 0.00 H new ATOM 188 N ALA A 14 14.093 2.775 3.193 1.00 0.00 N ATOM 189 CA ALA A 14 15.324 3.455 3.666 1.00 0.00 C ATOM 190 C ALA A 14 16.346 2.423 4.193 1.00 0.00 C ATOM 191 O ALA A 14 16.185 1.746 5.209 1.00 0.00 O ATOM 192 CB ALA A 14 14.934 4.480 4.747 1.00 0.00 C ATOM 193 OXT ALA A 14 17.456 2.343 3.393 1.00 0.00 O ATOM 0 H ALA A 14 13.398 2.629 3.925 1.00 0.00 H new ATOM 0 HA ALA A 14 15.804 3.980 2.840 1.00 0.00 H new ATOM 0 HB1 ALA A 14 15.829 4.989 5.105 1.00 0.00 H new ATOM 0 HB2 ALA A 14 14.246 5.211 4.324 1.00 0.00 H new ATOM 0 HB3 ALA A 14 14.451 3.966 5.578 1.00 0.00 H new TER 200 ALA A 14