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 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 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 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 47:sc= 0.161 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -6.290 4.130 -1.897 1.00 0.00 C HETATM 2 O ACE A 1 -5.606 4.783 -2.689 1.00 0.00 O HETATM 3 CH3 ACE A 1 -7.679 4.614 -1.496 1.00 0.00 C HETATM 0 H1 ACE A 1 -8.420 3.865 -1.776 1.00 0.00 H new HETATM 0 H2 ACE A 1 -7.712 4.772 -0.418 1.00 0.00 H new HETATM 0 H3 ACE A 1 -7.899 5.551 -2.007 1.00 0.00 H new ATOM 7 N ILE A 2 -5.895 2.973 -1.347 1.00 0.00 N ATOM 8 CA ILE A 2 -4.569 2.349 -1.630 1.00 0.00 C ATOM 9 C ILE A 2 -4.768 1.381 -2.837 1.00 0.00 C ATOM 10 O ILE A 2 -5.571 0.446 -2.761 1.00 0.00 O ATOM 11 CB ILE A 2 -3.951 1.604 -0.388 1.00 0.00 C ATOM 12 CG1 ILE A 2 -4.042 2.334 0.988 1.00 0.00 C ATOM 13 CG2 ILE A 2 -2.490 1.149 -0.651 1.00 0.00 C ATOM 14 CD1 ILE A 2 -3.334 3.694 1.112 1.00 0.00 C ATOM 0 H ILE A 2 -6.471 2.437 -0.697 1.00 0.00 H new ATOM 0 HA ILE A 2 -3.847 3.131 -1.867 1.00 0.00 H new ATOM 0 HB ILE A 2 -4.606 0.739 -0.286 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -5.096 2.480 1.224 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -3.634 1.670 1.750 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -2.103 0.640 0.232 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -2.469 0.468 -1.502 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -1.871 2.020 -0.868 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -3.478 4.089 2.118 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -2.268 3.568 0.920 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -3.754 4.390 0.386 1.00 0.00 H new ATOM 26 N TRP A 3 -4.041 1.612 -3.942 1.00 0.00 N ATOM 27 CA TRP A 3 -4.137 0.756 -5.159 1.00 0.00 C ATOM 28 C TRP A 3 -2.690 0.531 -5.667 1.00 0.00 C ATOM 29 O TRP A 3 -2.090 1.412 -6.292 1.00 0.00 O ATOM 30 CB TRP A 3 -5.078 1.374 -6.233 1.00 0.00 C ATOM 31 CG TRP A 3 -6.561 1.424 -5.830 1.00 0.00 C ATOM 32 CD1 TRP A 3 -7.266 2.577 -5.423 1.00 0.00 C ATOM 33 CD2 TRP A 3 -7.458 0.376 -5.695 1.00 0.00 C ATOM 34 NE1 TRP A 3 -8.588 2.277 -5.044 1.00 0.00 N ATOM 35 CE2 TRP A 3 -8.683 0.906 -5.220 1.00 0.00 C ATOM 36 CE3 TRP A 3 -7.313 -1.020 -5.907 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -9.776 0.044 -4.962 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -8.405 -1.849 -5.643 1.00 0.00 C ATOM 39 CH2 TRP A 3 -9.616 -1.327 -5.176 1.00 0.00 C ATOM 0 H TRP A 3 -3.377 2.382 -4.028 1.00 0.00 H new ATOM 0 HA TRP A 3 -4.594 -0.205 -4.924 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -4.740 2.387 -6.454 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -4.984 0.799 -7.154 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -6.842 3.570 -5.405 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -9.309 2.920 -4.716 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -6.380 -1.431 -6.264 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -10.716 0.439 -4.606 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -8.313 -2.913 -5.802 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -10.441 -1.995 -4.978 1.00 0.00 H new ATOM 50 N GLY A 4 -2.137 -0.661 -5.373 1.00 0.00 N ATOM 51 CA GLY A 4 -0.754 -1.021 -5.760 1.00 0.00 C ATOM 52 C GLY A 4 0.203 -0.752 -4.586 1.00 0.00 C ATOM 53 O GLY A 4 0.406 -1.632 -3.744 1.00 0.00 O ATOM 0 H GLY A 4 -2.628 -1.397 -4.866 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.708 -2.072 -6.045 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.448 -0.441 -6.631 1.00 0.00 H new HETATM 57 N DAB A 5 0.785 0.461 -4.547 1.00 0.00 N HETATM 58 CA DAB A 5 1.709 0.872 -3.460 1.00 0.00 C HETATM 59 C DAB A 5 1.653 2.413 -3.300 1.00 0.00 C HETATM 60 O DAB A 5 1.946 3.158 -4.243 1.00 0.00 O HETATM 61 CB DAB A 5 3.165 0.366 -3.693 1.00 0.00 C HETATM 62 CG DAB A 5 4.035 0.242 -2.410 1.00 0.00 C HETATM 63 ND DAB A 5 3.495 -0.697 -1.398 1.00 0.00 N HETATM 0 HG3 DAB A 5 5.036 -0.083 -2.693 1.00 0.00 H new HETATM 0 HG2 DAB A 5 4.137 1.228 -1.957 1.00 0.00 H new HETATM 0 HB3 DAB A 5 3.121 -0.609 -4.178 1.00 0.00 H new HETATM 0 HB2 DAB A 5 3.662 1.045 -4.386 1.00 0.00 H new HETATM 0 HA DAB A 5 1.381 0.404 -2.532 1.00 0.00 H new HETATM 0 H DAB A 5 0.243 1.164 -5.049 1.00 0.00 H new ATOM 71 N SER A 6 1.292 2.875 -2.091 1.00 0.00 N ATOM 72 CA SER A 6 1.200 4.327 -1.773 1.00 0.00 C ATOM 73 C SER A 6 2.383 4.693 -0.830 1.00 0.00 C ATOM 74 O SER A 6 2.246 4.681 0.397 1.00 0.00 O ATOM 75 CB SER A 6 -0.187 4.651 -1.171 1.00 0.00 C ATOM 76 OG SER A 6 -1.232 4.427 -2.114 1.00 0.00 O ATOM 0 H SER A 6 1.056 2.267 -1.307 1.00 0.00 H new ATOM 0 HA SER A 6 1.286 4.937 -2.672 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.354 4.034 -0.288 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.208 5.690 -0.843 1.00 0.00 H new ATOM 0 HG SER A 6 -2.095 4.639 -1.702 1.00 0.00 H new ATOM 82 N GLY A 7 3.555 5.002 -1.421 1.00 0.00 N ATOM 83 CA GLY A 7 4.770 5.358 -0.655 1.00 0.00 C ATOM 84 C GLY A 7 5.794 4.213 -0.655 1.00 0.00 C ATOM 85 O GLY A 7 6.660 4.160 -1.534 1.00 0.00 O ATOM 0 H GLY A 7 3.687 5.012 -2.432 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.223 6.252 -1.084 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.495 5.601 0.371 1.00 0.00 H new ATOM 89 N LYS A 8 5.698 3.314 0.343 1.00 0.00 N ATOM 90 CA LYS A 8 6.628 2.154 0.474 1.00 0.00 C ATOM 91 C LYS A 8 6.020 0.989 1.314 1.00 0.00 C ATOM 92 O LYS A 8 5.782 -0.086 0.755 1.00 0.00 O ATOM 93 CB LYS A 8 8.041 2.603 0.970 1.00 0.00 C ATOM 94 CG LYS A 8 9.174 1.545 0.916 1.00 0.00 C ATOM 95 CD LYS A 8 9.510 0.944 -0.467 1.00 0.00 C ATOM 96 CE LYS A 8 10.008 1.964 -1.511 1.00 0.00 C ATOM 97 NZ LYS A 8 10.348 1.296 -2.785 1.00 0.00 N ATOM 0 H LYS A 8 4.989 3.361 1.075 1.00 0.00 H new ATOM 0 HA LYS A 8 6.770 1.741 -0.525 1.00 0.00 H new ATOM 0 HB2 LYS A 8 8.351 3.463 0.376 1.00 0.00 H new ATOM 0 HB3 LYS A 8 7.946 2.945 2.000 1.00 0.00 H new ATOM 0 HG2 LYS A 8 10.080 1.999 1.317 1.00 0.00 H new ATOM 0 HG3 LYS A 8 8.905 0.727 1.584 1.00 0.00 H new ATOM 0 HD2 LYS A 8 10.272 0.175 -0.338 1.00 0.00 H new ATOM 0 HD3 LYS A 8 8.621 0.449 -0.858 1.00 0.00 H new ATOM 0 HE2 LYS A 8 9.239 2.716 -1.685 1.00 0.00 H new ATOM 0 HE3 LYS A 8 10.884 2.486 -1.125 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 10.680 2.004 -3.470 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 11.098 0.595 -2.620 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 9.505 0.818 -3.162 1.00 0.00 H new ATOM 111 N LEU A 9 5.784 1.174 2.632 1.00 0.00 N ATOM 112 CA LEU A 9 5.232 0.112 3.526 1.00 0.00 C ATOM 113 C LEU A 9 3.749 -0.320 3.311 1.00 0.00 C ATOM 114 O LEU A 9 3.447 -1.502 3.499 1.00 0.00 O ATOM 115 CB LEU A 9 5.611 0.403 5.012 1.00 0.00 C ATOM 116 CG LEU A 9 4.925 1.511 5.872 1.00 0.00 C ATOM 117 CD1 LEU A 9 4.874 2.906 5.220 1.00 0.00 C ATOM 118 CD2 LEU A 9 3.542 1.108 6.421 1.00 0.00 C ATOM 0 H LEU A 9 5.967 2.056 3.111 1.00 0.00 H new ATOM 0 HA LEU A 9 5.732 -0.803 3.208 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.476 -0.534 5.553 1.00 0.00 H new ATOM 0 HB3 LEU A 9 6.678 0.625 5.019 1.00 0.00 H new ATOM 0 HG LEU A 9 5.601 1.601 6.723 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.379 3.605 5.894 1.00 0.00 H new ATOM 0 HD12 LEU A 9 5.888 3.251 5.020 1.00 0.00 H new ATOM 0 HD13 LEU A 9 4.318 2.850 4.284 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.130 1.929 7.008 1.00 0.00 H new ATOM 0 HD22 LEU A 9 2.872 0.883 5.591 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.644 0.226 7.053 1.00 0.00 H new ATOM 130 N ILE A 10 2.839 0.600 2.928 1.00 0.00 N ATOM 131 CA ILE A 10 1.399 0.280 2.701 1.00 0.00 C ATOM 132 C ILE A 10 1.203 -0.172 1.216 1.00 0.00 C ATOM 133 O ILE A 10 1.105 0.646 0.297 1.00 0.00 O ATOM 134 CB ILE A 10 0.470 1.431 3.235 1.00 0.00 C ATOM 135 CG1 ILE A 10 -1.044 1.075 3.247 1.00 0.00 C ATOM 136 CG2 ILE A 10 0.661 2.803 2.543 1.00 0.00 C ATOM 137 CD1 ILE A 10 -1.456 -0.085 4.167 1.00 0.00 C ATOM 0 H ILE A 10 3.071 1.580 2.766 1.00 0.00 H new ATOM 0 HA ILE A 10 1.076 -0.574 3.296 1.00 0.00 H new ATOM 0 HB ILE A 10 0.813 1.530 4.265 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.603 1.963 3.542 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -1.348 0.831 2.229 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.024 3.530 2.981 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.688 3.141 2.683 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.454 2.705 1.477 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -2.532 -0.243 4.094 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -0.934 -0.993 3.864 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -1.194 0.157 5.197 1.00 0.00 H new ATOM 149 N ASP A 11 1.181 -1.502 1.014 1.00 0.00 N ATOM 150 CA ASP A 11 1.028 -2.143 -0.319 1.00 0.00 C ATOM 151 C ASP A 11 -0.183 -3.123 -0.265 1.00 0.00 C ATOM 152 O ASP A 11 -0.017 -4.328 -0.050 1.00 0.00 O ATOM 153 CB ASP A 11 2.390 -2.815 -0.716 1.00 0.00 C ATOM 154 CG ASP A 11 3.345 -2.011 -1.632 1.00 0.00 C ATOM 155 OD1 ASP A 11 3.899 -2.586 -2.572 1.00 0.00 O ATOM 0 H ASP A 11 1.269 -2.175 1.775 1.00 0.00 H new ATOM 0 HA ASP A 11 0.804 -1.420 -1.103 1.00 0.00 H new ATOM 0 HB2 ASP A 11 2.927 -3.054 0.202 1.00 0.00 H new ATOM 0 HB3 ASP A 11 2.167 -3.760 -1.210 1.00 0.00 H new ATOM 160 N THR A 12 -1.407 -2.588 -0.455 1.00 0.00 N ATOM 161 CA THR A 12 -2.666 -3.386 -0.438 1.00 0.00 C ATOM 162 C THR A 12 -3.656 -2.817 -1.500 1.00 0.00 C ATOM 163 O THR A 12 -3.815 -1.599 -1.626 1.00 0.00 O ATOM 164 CB THR A 12 -3.271 -3.459 1.001 1.00 0.00 C ATOM 165 OG1 THR A 12 -4.365 -4.371 1.013 1.00 0.00 O ATOM 166 CG2 THR A 12 -3.760 -2.134 1.624 1.00 0.00 C ATOM 0 H THR A 12 -1.558 -1.594 -0.625 1.00 0.00 H new ATOM 0 HA THR A 12 -2.451 -4.418 -0.714 1.00 0.00 H new ATOM 0 HB THR A 12 -2.429 -3.779 1.615 1.00 0.00 H new ATOM 0 HG1 THR A 12 -4.742 -4.417 1.916 1.00 0.00 H new ATOM 0 HG21 THR A 12 -4.156 -2.325 2.621 1.00 0.00 H new ATOM 0 HG22 THR A 12 -2.927 -1.435 1.692 1.00 0.00 H new ATOM 0 HG23 THR A 12 -4.543 -1.705 0.999 1.00 0.00 H new ATOM 174 N THR A 13 -4.343 -3.701 -2.248 1.00 0.00 N ATOM 175 CA THR A 13 -5.334 -3.283 -3.288 1.00 0.00 C ATOM 176 C THR A 13 -6.756 -3.168 -2.649 1.00 0.00 C ATOM 177 O THR A 13 -7.591 -4.071 -2.764 1.00 0.00 O ATOM 178 CB THR A 13 -5.295 -4.219 -4.536 1.00 0.00 C ATOM 179 OG1 THR A 13 -5.520 -5.578 -4.171 1.00 0.00 O ATOM 180 CG2 THR A 13 -3.997 -4.138 -5.357 1.00 0.00 C ATOM 0 H THR A 13 -4.238 -4.712 -2.160 1.00 0.00 H new ATOM 0 HA THR A 13 -5.062 -2.296 -3.661 1.00 0.00 H new ATOM 0 HB THR A 13 -6.100 -3.852 -5.172 1.00 0.00 H new ATOM 0 HG1 THR A 13 -6.287 -5.631 -3.563 1.00 0.00 H new ATOM 0 HG21 THR A 13 -4.059 -4.822 -6.204 1.00 0.00 H new ATOM 0 HG22 THR A 13 -3.860 -3.120 -5.722 1.00 0.00 H new ATOM 0 HG23 THR A 13 -3.151 -4.415 -4.728 1.00 0.00 H new ATOM 188 N ALA A 14 -7.004 -2.035 -1.964 1.00 0.00 N ATOM 189 CA ALA A 14 -8.286 -1.742 -1.285 1.00 0.00 C ATOM 190 C ALA A 14 -8.371 -0.214 -1.081 1.00 0.00 C ATOM 191 O ALA A 14 -7.622 0.410 -0.318 1.00 0.00 O ATOM 192 CB ALA A 14 -8.395 -2.489 0.061 1.00 0.00 C ATOM 193 OXT ALA A 14 -9.372 0.347 -1.851 1.00 0.00 O ATOM 0 H ALA A 14 -6.315 -1.289 -1.864 1.00 0.00 H new ATOM 0 HA ALA A 14 -9.118 -2.088 -1.898 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -9.348 -2.251 0.533 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -8.334 -3.563 -0.113 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -7.580 -2.181 0.715 1.00 0.00 H new TER 200 ALA A 14