USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, 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 H2 : A 11 DAB N : A 10 ILE C :(H bumps) USER MOD Single : A 6 SER OG : rot 7:sc= 0.578 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 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -15.142 3.833 -2.928 1.00 0.00 C HETATM 2 O ACE A 1 -15.475 5.013 -2.806 1.00 0.00 O HETATM 3 CH3 ACE A 1 -16.085 2.824 -3.576 1.00 0.00 C HETATM 0 H1 ACE A 1 -15.608 2.394 -4.457 1.00 0.00 H new HETATM 0 H2 ACE A 1 -16.314 2.031 -2.864 1.00 0.00 H new HETATM 0 H3 ACE A 1 -17.007 3.325 -3.870 1.00 0.00 H new ATOM 7 N ILE A 2 -13.969 3.337 -2.509 1.00 0.00 N ATOM 8 CA ILE A 2 -12.921 4.171 -1.855 1.00 0.00 C ATOM 9 C ILE A 2 -11.522 3.599 -2.262 1.00 0.00 C ATOM 10 O ILE A 2 -11.066 2.598 -1.699 1.00 0.00 O ATOM 11 CB ILE A 2 -13.198 4.357 -0.310 1.00 0.00 C ATOM 12 CG1 ILE A 2 -12.496 5.607 0.294 1.00 0.00 C ATOM 13 CG2 ILE A 2 -12.931 3.126 0.595 1.00 0.00 C ATOM 14 CD1 ILE A 2 -13.187 6.937 -0.054 1.00 0.00 C ATOM 0 H ILE A 2 -13.710 2.355 -2.608 1.00 0.00 H new ATOM 0 HA ILE A 2 -12.941 5.201 -2.211 1.00 0.00 H new ATOM 0 HB ILE A 2 -14.278 4.503 -0.302 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -12.457 5.502 1.378 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -11.466 5.640 -0.060 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -13.158 3.380 1.631 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -13.563 2.297 0.277 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -11.884 2.835 0.514 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -12.640 7.762 0.403 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -13.203 7.067 -1.136 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -14.209 6.926 0.325 1.00 0.00 H new ATOM 26 N TRP A 3 -10.854 4.207 -3.267 1.00 0.00 N ATOM 27 CA TRP A 3 -9.516 3.755 -3.736 1.00 0.00 C ATOM 28 C TRP A 3 -8.762 4.992 -4.306 1.00 0.00 C ATOM 29 O TRP A 3 -9.082 5.480 -5.395 1.00 0.00 O ATOM 30 CB TRP A 3 -9.643 2.604 -4.774 1.00 0.00 C ATOM 31 CG TRP A 3 -8.326 1.908 -5.145 1.00 0.00 C ATOM 32 CD1 TRP A 3 -7.528 2.196 -6.275 1.00 0.00 C ATOM 33 CD2 TRP A 3 -7.700 0.849 -4.509 1.00 0.00 C ATOM 34 NE1 TRP A 3 -6.411 1.343 -6.354 1.00 0.00 N ATOM 35 CE2 TRP A 3 -6.544 0.510 -5.256 1.00 0.00 C ATOM 36 CE3 TRP A 3 -8.044 0.112 -3.345 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -5.734 -0.578 -4.856 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -7.222 -0.949 -2.963 1.00 0.00 C ATOM 39 CH2 TRP A 3 -6.084 -1.290 -3.707 1.00 0.00 C ATOM 0 H TRP A 3 -11.217 5.015 -3.773 1.00 0.00 H new ATOM 0 HA TRP A 3 -8.943 3.341 -2.906 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -10.332 1.856 -4.381 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -10.092 3.004 -5.683 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -7.748 2.975 -6.990 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -5.673 1.339 -7.058 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -8.921 0.367 -2.769 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -4.861 -0.853 -5.429 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -7.467 -1.518 -2.078 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -5.468 -2.117 -3.386 1.00 0.00 H new ATOM 50 N GLY A 4 -7.765 5.482 -3.552 1.00 0.00 N ATOM 51 CA GLY A 4 -6.934 6.645 -3.959 1.00 0.00 C ATOM 52 C GLY A 4 -5.483 6.191 -4.179 1.00 0.00 C ATOM 53 O GLY A 4 -5.111 5.843 -5.304 1.00 0.00 O ATOM 0 H GLY A 4 -7.507 5.091 -2.646 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -7.330 7.085 -4.874 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -6.971 7.418 -3.191 1.00 0.00 H new ATOM 57 N GLU A 5 -4.681 6.206 -3.100 1.00 0.00 N ATOM 58 CA GLU A 5 -3.258 5.762 -3.140 1.00 0.00 C ATOM 59 C GLU A 5 -3.169 4.448 -2.309 1.00 0.00 C ATOM 60 O GLU A 5 -3.023 4.472 -1.083 1.00 0.00 O ATOM 61 CB GLU A 5 -2.296 6.905 -2.703 1.00 0.00 C ATOM 62 CG GLU A 5 -0.796 6.564 -2.481 1.00 0.00 C ATOM 63 CD GLU A 5 -0.043 5.818 -3.599 1.00 0.00 C ATOM 64 OE1 GLU A 5 0.486 6.448 -4.518 1.00 0.00 O ATOM 0 H GLU A 5 -4.988 6.521 -2.180 1.00 0.00 H new ATOM 0 HA GLU A 5 -2.922 5.536 -4.152 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -2.350 7.691 -3.457 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -2.682 7.327 -1.775 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -0.268 7.498 -2.290 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -0.722 5.965 -1.573 1.00 0.00 H new ATOM 71 N SER A 6 -3.287 3.304 -3.010 1.00 0.00 N ATOM 72 CA SER A 6 -3.212 1.941 -2.401 1.00 0.00 C ATOM 73 C SER A 6 -2.757 0.914 -3.501 1.00 0.00 C ATOM 74 O SER A 6 -2.856 1.194 -4.703 1.00 0.00 O ATOM 75 CB SER A 6 -4.547 1.503 -1.731 1.00 0.00 C ATOM 76 OG SER A 6 -4.858 2.326 -0.613 1.00 0.00 O ATOM 0 H SER A 6 -3.438 3.288 -4.019 1.00 0.00 H new ATOM 0 HA SER A 6 -2.477 1.968 -1.597 1.00 0.00 H new ATOM 0 HB2 SER A 6 -5.356 1.554 -2.460 1.00 0.00 H new ATOM 0 HB3 SER A 6 -4.472 0.464 -1.411 1.00 0.00 H new ATOM 0 HG SER A 6 -4.221 3.069 -0.567 1.00 0.00 H new ATOM 82 N GLY A 7 -2.261 -0.287 -3.123 1.00 0.00 N ATOM 83 CA GLY A 7 -1.820 -1.285 -4.124 1.00 0.00 C ATOM 84 C GLY A 7 -1.444 -2.637 -3.494 1.00 0.00 C ATOM 85 O GLY A 7 -2.324 -3.335 -2.980 1.00 0.00 O ATOM 0 H GLY A 7 -2.157 -0.584 -2.153 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.616 -1.438 -4.853 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.961 -0.892 -4.668 1.00 0.00 H new ATOM 89 N LYS A 8 -0.153 -3.017 -3.563 1.00 0.00 N ATOM 90 CA LYS A 8 0.342 -4.310 -3.009 1.00 0.00 C ATOM 91 C LYS A 8 1.849 -4.232 -2.612 1.00 0.00 C ATOM 92 O LYS A 8 2.168 -4.474 -1.445 1.00 0.00 O ATOM 93 CB LYS A 8 0.021 -5.489 -3.981 1.00 0.00 C ATOM 94 CG LYS A 8 0.323 -6.921 -3.480 1.00 0.00 C ATOM 95 CD LYS A 8 -0.559 -7.393 -2.301 1.00 0.00 C ATOM 96 CE LYS A 8 -0.284 -8.832 -1.822 1.00 0.00 C ATOM 97 NZ LYS A 8 -0.748 -9.859 -2.777 1.00 0.00 N ATOM 0 H LYS A 8 0.575 -2.450 -3.997 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.195 -4.513 -2.082 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.037 -5.437 -4.237 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.580 -5.329 -4.903 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.198 -7.616 -4.311 1.00 0.00 H new ATOM 0 HG3 LYS A 8 1.369 -6.972 -3.177 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -0.414 -6.712 -1.462 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.606 -7.317 -2.596 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.786 -8.955 -1.657 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.775 -8.989 -0.862 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -0.536 -10.805 -2.400 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.774 -9.764 -2.917 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -0.261 -9.732 -3.687 1.00 0.00 H new ATOM 110 N LEU A 9 2.765 -3.911 -3.555 1.00 0.00 N ATOM 111 CA LEU A 9 4.228 -3.830 -3.281 1.00 0.00 C ATOM 112 C LEU A 9 4.622 -2.622 -2.372 1.00 0.00 C ATOM 113 O LEU A 9 4.975 -2.851 -1.212 1.00 0.00 O ATOM 114 CB LEU A 9 4.994 -3.925 -4.636 1.00 0.00 C ATOM 115 CG LEU A 9 6.547 -4.006 -4.570 1.00 0.00 C ATOM 116 CD1 LEU A 9 7.057 -5.300 -3.904 1.00 0.00 C ATOM 117 CD2 LEU A 9 7.155 -3.871 -5.979 1.00 0.00 C ATOM 0 H LEU A 9 2.518 -3.701 -4.522 1.00 0.00 H new ATOM 0 HA LEU A 9 4.536 -4.680 -2.672 1.00 0.00 H new ATOM 0 HB2 LEU A 9 4.632 -4.805 -5.168 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.726 -3.056 -5.237 1.00 0.00 H new ATOM 0 HG LEU A 9 6.871 -3.174 -3.945 1.00 0.00 H new ATOM 0 HD11 LEU A 9 8.147 -5.296 -3.889 1.00 0.00 H new ATOM 0 HD12 LEU A 9 6.680 -5.357 -2.883 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.705 -6.163 -4.469 1.00 0.00 H new ATOM 0 HD21 LEU A 9 8.241 -3.930 -5.914 1.00 0.00 H new ATOM 0 HD22 LEU A 9 6.785 -4.677 -6.613 1.00 0.00 H new ATOM 0 HD23 LEU A 9 6.869 -2.911 -6.408 1.00 0.00 H new ATOM 129 N ILE A 10 4.576 -1.371 -2.878 1.00 0.00 N ATOM 130 CA ILE A 10 4.938 -0.165 -2.070 1.00 0.00 C ATOM 131 C ILE A 10 4.044 1.038 -2.506 1.00 0.00 C ATOM 132 O ILE A 10 4.425 1.813 -3.388 1.00 0.00 O ATOM 133 CB ILE A 10 6.500 0.070 -2.010 1.00 0.00 C ATOM 134 CG1 ILE A 10 6.966 1.015 -0.865 1.00 0.00 C ATOM 135 CG2 ILE A 10 7.235 0.391 -3.341 1.00 0.00 C ATOM 136 CD1 ILE A 10 6.749 2.526 -1.053 1.00 0.00 C ATOM 0 H ILE A 10 4.295 -1.160 -3.836 1.00 0.00 H new ATOM 0 HA ILE A 10 4.704 -0.318 -1.016 1.00 0.00 H new ATOM 0 HB ILE A 10 6.828 -0.941 -1.769 1.00 0.00 H new ATOM 0 HG12 ILE A 10 6.453 0.714 0.048 1.00 0.00 H new ATOM 0 HG13 ILE A 10 8.031 0.847 -0.703 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.299 0.527 -3.146 1.00 0.00 H new ATOM 0 HG22 ILE A 10 7.097 -0.433 -4.041 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.825 1.305 -3.772 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.121 3.059 -0.178 1.00 0.00 H new ATOM 0 HD12 ILE A 10 7.287 2.863 -1.939 1.00 0.00 H new ATOM 0 HD13 ILE A 10 5.685 2.728 -1.176 1.00 0.00 H new HETATM 148 N DAB A 11 2.842 1.180 -1.898 1.00 0.00 N HETATM 149 CA DAB A 11 1.903 2.298 -2.195 1.00 0.00 C HETATM 150 C DAB A 11 0.801 2.226 -1.100 1.00 0.00 C HETATM 151 O DAB A 11 -0.090 1.374 -1.182 1.00 0.00 O HETATM 152 CB DAB A 11 1.291 2.285 -3.640 1.00 0.00 C HETATM 153 CG DAB A 11 0.983 3.667 -4.267 1.00 0.00 C HETATM 154 ND DAB A 11 0.056 4.488 -3.458 1.00 0.00 N HETATM 0 HG3 DAB A 11 1.917 4.213 -4.401 1.00 0.00 H new HETATM 0 HG2 DAB A 11 0.555 3.520 -5.259 1.00 0.00 H new HETATM 0 HD1 DAB A 11 -0.313 4.125 -2.579 1.00 0.00 H new HETATM 0 HB3 DAB A 11 1.980 1.756 -4.299 1.00 0.00 H new HETATM 0 HB2 DAB A 11 0.367 1.707 -3.615 1.00 0.00 H new HETATM 0 HA DAB A 11 2.451 3.240 -2.175 1.00 0.00 H new HETATM 0 H DAB A 11 2.670 0.568 -1.100 1.00 0.00 H new ATOM 162 N THR A 12 0.869 3.092 -0.066 1.00 0.00 N ATOM 163 CA THR A 12 -0.135 3.105 1.039 1.00 0.00 C ATOM 164 C THR A 12 -0.185 4.541 1.639 1.00 0.00 C ATOM 165 O THR A 12 0.706 4.933 2.402 1.00 0.00 O ATOM 166 CB THR A 12 0.159 2.025 2.137 1.00 0.00 C ATOM 167 OG1 THR A 12 0.306 0.728 1.566 1.00 0.00 O ATOM 168 CG2 THR A 12 -0.943 1.901 3.205 1.00 0.00 C ATOM 0 H THR A 12 1.604 3.792 0.034 1.00 0.00 H new ATOM 0 HA THR A 12 -1.111 2.840 0.632 1.00 0.00 H new ATOM 0 HB THR A 12 1.080 2.373 2.606 1.00 0.00 H new ATOM 0 HG1 THR A 12 0.490 0.077 2.275 1.00 0.00 H new ATOM 0 HG21 THR A 12 -0.665 1.134 3.927 1.00 0.00 H new ATOM 0 HG22 THR A 12 -1.062 2.856 3.717 1.00 0.00 H new ATOM 0 HG23 THR A 12 -1.883 1.626 2.727 1.00 0.00 H new ATOM 176 N THR A 13 -1.232 5.313 1.296 1.00 0.00 N ATOM 177 CA THR A 13 -1.436 6.697 1.814 1.00 0.00 C ATOM 178 C THR A 13 -2.977 6.912 1.846 1.00 0.00 C ATOM 179 O THR A 13 -3.621 7.037 0.796 1.00 0.00 O ATOM 180 CB THR A 13 -0.699 7.803 0.993 1.00 0.00 C ATOM 181 OG1 THR A 13 0.683 7.492 0.843 1.00 0.00 O ATOM 182 CG2 THR A 13 -0.769 9.203 1.629 1.00 0.00 C ATOM 0 H THR A 13 -1.963 5.005 0.655 1.00 0.00 H new ATOM 0 HA THR A 13 -0.992 6.792 2.805 1.00 0.00 H new ATOM 0 HB THR A 13 -1.219 7.822 0.035 1.00 0.00 H new ATOM 0 HG1 THR A 13 1.123 8.198 0.325 1.00 0.00 H new ATOM 0 HG21 THR A 13 -0.235 9.915 1.000 1.00 0.00 H new ATOM 0 HG22 THR A 13 -1.811 9.510 1.720 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.311 9.177 2.618 1.00 0.00 H new ATOM 190 N ALA A 14 -3.562 6.971 3.059 1.00 0.00 N ATOM 191 CA ALA A 14 -5.021 7.170 3.243 1.00 0.00 C ATOM 192 C ALA A 14 -5.367 8.678 3.271 1.00 0.00 C ATOM 193 O ALA A 14 -5.464 9.351 4.298 1.00 0.00 O ATOM 194 CB ALA A 14 -5.457 6.424 4.519 1.00 0.00 C ATOM 195 OXT ALA A 14 -5.541 9.185 2.007 1.00 0.00 O ATOM 0 H ALA A 14 -3.045 6.883 3.934 1.00 0.00 H new ATOM 0 HA ALA A 14 -5.576 6.755 2.402 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -6.528 6.559 4.671 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -5.236 5.362 4.413 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -4.916 6.823 5.377 1.00 0.00 H new TER 202 ALA A 14