USER MOD reduce.3.24.130724 H: found=0, std=0, add=97, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 101 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 GLU CD :(H bumps) USER MOD NoAdj-H: A 5 SET H2 : A 5 SET 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 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 9.389 4.199 -0.274 1.00 0.00 C HETATM 2 O ACE A 1 8.197 4.285 -0.575 1.00 0.00 O HETATM 3 CH3 ACE A 1 10.464 4.718 -1.224 1.00 0.00 C HETATM 0 H1 ACE A 1 11.043 5.496 -0.728 1.00 0.00 H new HETATM 0 H2 ACE A 1 11.125 3.899 -1.508 1.00 0.00 H new HETATM 0 H3 ACE A 1 9.993 5.130 -2.116 1.00 0.00 H new ATOM 7 N ILE A 2 9.843 3.657 0.866 1.00 0.00 N ATOM 8 CA ILE A 2 8.942 3.106 1.921 1.00 0.00 C ATOM 9 C ILE A 2 9.116 4.017 3.168 1.00 0.00 C ATOM 10 O ILE A 2 10.211 4.120 3.732 1.00 0.00 O ATOM 11 CB ILE A 2 9.173 1.575 2.201 1.00 0.00 C ATOM 12 CG1 ILE A 2 9.024 0.637 0.961 1.00 0.00 C ATOM 13 CG2 ILE A 2 8.297 1.029 3.361 1.00 0.00 C ATOM 14 CD1 ILE A 2 7.660 0.620 0.246 1.00 0.00 C ATOM 0 H ILE A 2 10.835 3.583 1.093 1.00 0.00 H new ATOM 0 HA ILE A 2 7.903 3.127 1.591 1.00 0.00 H new ATOM 0 HB ILE A 2 10.223 1.548 2.494 1.00 0.00 H new ATOM 0 HG12 ILE A 2 9.783 0.919 0.232 1.00 0.00 H new ATOM 0 HG13 ILE A 2 9.250 -0.381 1.279 1.00 0.00 H new ATOM 0 HG21 ILE A 2 8.503 -0.032 3.504 1.00 0.00 H new ATOM 0 HG22 ILE A 2 8.529 1.571 4.278 1.00 0.00 H new ATOM 0 HG23 ILE A 2 7.244 1.164 3.116 1.00 0.00 H new ATOM 0 HD11 ILE A 2 7.698 -0.073 -0.595 1.00 0.00 H new ATOM 0 HD12 ILE A 2 6.887 0.300 0.945 1.00 0.00 H new ATOM 0 HD13 ILE A 2 7.428 1.621 -0.119 1.00 0.00 H new ATOM 26 N TRP A 3 8.006 4.644 3.601 1.00 0.00 N ATOM 27 CA TRP A 3 8.000 5.577 4.770 1.00 0.00 C ATOM 28 C TRP A 3 7.048 5.047 5.890 1.00 0.00 C ATOM 29 O TRP A 3 6.103 5.716 6.320 1.00 0.00 O ATOM 30 CB TRP A 3 7.665 7.028 4.301 1.00 0.00 C ATOM 31 CG TRP A 3 8.383 7.531 3.034 1.00 0.00 C ATOM 32 CD1 TRP A 3 9.750 7.839 2.903 1.00 0.00 C ATOM 33 CD2 TRP A 3 7.879 7.542 1.748 1.00 0.00 C ATOM 34 NE1 TRP A 3 10.103 8.109 1.566 1.00 0.00 N ATOM 35 CE2 TRP A 3 8.926 7.906 0.865 1.00 0.00 C ATOM 36 CE3 TRP A 3 6.609 7.171 1.245 1.00 0.00 C ATOM 37 CZ2 TRP A 3 8.692 7.948 -0.531 1.00 0.00 C ATOM 38 CZ3 TRP A 3 6.395 7.239 -0.133 1.00 0.00 C ATOM 39 CH2 TRP A 3 7.419 7.624 -1.007 1.00 0.00 C ATOM 0 H TRP A 3 7.092 4.528 3.164 1.00 0.00 H new ATOM 0 HA TRP A 3 8.995 5.618 5.213 1.00 0.00 H new ATOM 0 HB2 TRP A 3 6.590 7.090 4.130 1.00 0.00 H new ATOM 0 HB3 TRP A 3 7.898 7.711 5.118 1.00 0.00 H new ATOM 0 HD1 TRP A 3 10.445 7.865 3.729 1.00 0.00 H new ATOM 0 HE1 TRP A 3 11.013 8.389 1.200 1.00 0.00 H new ATOM 0 HE3 TRP A 3 5.825 6.843 1.911 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 9.482 8.225 -1.214 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 5.423 6.990 -0.532 1.00 0.00 H new ATOM 0 HH2 TRP A 3 7.221 7.671 -2.068 1.00 0.00 H new ATOM 50 N GLY A 4 7.341 3.826 6.366 1.00 0.00 N ATOM 51 CA GLY A 4 6.553 3.145 7.420 1.00 0.00 C ATOM 52 C GLY A 4 5.255 2.464 6.931 1.00 0.00 C ATOM 53 O GLY A 4 4.166 2.878 7.336 1.00 0.00 O ATOM 0 H GLY A 4 8.133 3.277 6.033 1.00 0.00 H new ATOM 0 HA2 GLY A 4 7.183 2.393 7.894 1.00 0.00 H new ATOM 0 HA3 GLY A 4 6.295 3.875 8.188 1.00 0.00 H new HETATM 57 N SET A 5 5.374 1.423 6.083 1.00 0.00 N HETATM 58 CA SET A 5 4.204 0.677 5.544 1.00 0.00 C HETATM 59 CB SET A 5 4.663 -0.729 5.047 1.00 0.00 C HETATM 60 OG SET A 5 5.505 -0.838 4.148 1.00 0.00 O HETATM 61 NT SET A 5 4.043 1.868 3.226 1.00 0.00 N HETATM 62 C SET A 5 3.371 1.461 4.489 1.00 0.00 C HETATM 0 HA SET A 5 3.499 0.543 6.365 1.00 0.00 H new HETATM 0 H SET A 5 4.266 1.356 2.373 1.00 0.00 H new HETATM 0 H SET A 5 6.298 0.991 6.083 1.00 0.00 H new ATOM 68 N SER A 6 4.098 -1.796 5.642 1.00 0.00 N ATOM 69 CA SER A 6 4.412 -3.211 5.295 1.00 0.00 C ATOM 70 C SER A 6 3.082 -4.009 5.424 1.00 0.00 C ATOM 71 O SER A 6 2.450 -4.005 6.489 1.00 0.00 O ATOM 72 CB SER A 6 5.505 -3.792 6.222 1.00 0.00 C ATOM 73 OG SER A 6 6.757 -3.150 6.003 1.00 0.00 O ATOM 0 HA SER A 6 4.809 -3.279 4.282 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.207 -3.669 7.263 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.606 -4.863 6.044 1.00 0.00 H new ATOM 0 HG SER A 6 7.431 -3.534 6.602 1.00 0.00 H new ATOM 79 N GLY A 7 2.661 -4.703 4.349 1.00 0.00 N ATOM 80 CA GLY A 7 1.378 -5.460 4.340 1.00 0.00 C ATOM 81 C GLY A 7 0.277 -4.554 3.754 1.00 0.00 C ATOM 82 O GLY A 7 -0.090 -4.695 2.584 1.00 0.00 O ATOM 0 H GLY A 7 3.183 -4.760 3.475 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.478 -6.367 3.744 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.114 -5.770 5.351 1.00 0.00 H new ATOM 86 N LYS A 8 -0.232 -3.622 4.585 1.00 0.00 N ATOM 87 CA LYS A 8 -1.232 -2.609 4.173 1.00 0.00 C ATOM 88 C LYS A 8 -0.361 -1.408 3.688 1.00 0.00 C ATOM 89 O LYS A 8 0.049 -0.544 4.472 1.00 0.00 O ATOM 90 CB LYS A 8 -2.136 -2.292 5.391 1.00 0.00 C ATOM 91 CG LYS A 8 -3.294 -1.317 5.083 1.00 0.00 C ATOM 92 CD LYS A 8 -4.111 -0.913 6.326 1.00 0.00 C ATOM 93 CE LYS A 8 -3.418 0.131 7.224 1.00 0.00 C ATOM 94 NZ LYS A 8 -4.277 0.504 8.366 1.00 0.00 N ATOM 0 H LYS A 8 0.039 -3.548 5.566 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.915 -2.915 3.381 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.553 -3.224 5.773 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.521 -1.869 6.185 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.887 -0.419 4.619 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.961 -1.778 4.355 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -5.073 -0.516 6.002 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.317 -1.805 6.917 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.473 -0.270 7.591 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -3.181 1.019 6.638 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -3.787 1.208 8.954 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -5.168 0.908 8.013 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -4.482 -0.341 8.936 1.00 0.00 H new ATOM 108 N LEU A 9 -0.071 -1.404 2.376 1.00 0.00 N ATOM 109 CA LEU A 9 0.797 -0.382 1.738 1.00 0.00 C ATOM 110 C LEU A 9 0.105 0.997 1.535 1.00 0.00 C ATOM 111 O LEU A 9 -0.635 1.212 0.570 1.00 0.00 O ATOM 112 CB LEU A 9 1.403 -0.935 0.412 1.00 0.00 C ATOM 113 CG LEU A 9 2.496 -2.042 0.525 1.00 0.00 C ATOM 114 CD1 LEU A 9 2.789 -2.649 -0.860 1.00 0.00 C ATOM 115 CD2 LEU A 9 3.811 -1.532 1.151 1.00 0.00 C ATOM 0 H LEU A 9 -0.427 -2.103 1.724 1.00 0.00 H new ATOM 0 HA LEU A 9 1.609 -0.183 2.437 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.586 -1.330 -0.192 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.830 -0.096 -0.138 1.00 0.00 H new ATOM 0 HG LEU A 9 2.093 -2.804 1.192 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.554 -3.420 -0.765 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.878 -3.090 -1.264 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.143 -1.868 -1.532 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.531 -2.349 1.202 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.218 -0.728 0.538 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.615 -1.158 2.156 1.00 0.00 H new ATOM 127 N ILE A 10 0.375 1.914 2.479 1.00 0.00 N ATOM 128 CA ILE A 10 -0.133 3.314 2.461 1.00 0.00 C ATOM 129 C ILE A 10 1.126 4.243 2.370 1.00 0.00 C ATOM 130 O ILE A 10 1.494 4.939 3.320 1.00 0.00 O ATOM 131 CB ILE A 10 -1.148 3.564 3.638 1.00 0.00 C ATOM 132 CG1 ILE A 10 -1.836 4.959 3.600 1.00 0.00 C ATOM 133 CG2 ILE A 10 -0.585 3.315 5.064 1.00 0.00 C ATOM 134 CD1 ILE A 10 -2.697 5.237 2.357 1.00 0.00 C ATOM 0 H ILE A 10 0.959 1.711 3.290 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.751 3.547 1.594 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.898 2.797 3.444 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -2.464 5.060 4.486 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -1.065 5.727 3.666 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.362 3.515 5.802 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.260 2.278 5.151 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.263 3.977 5.241 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.130 6.235 2.430 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.076 5.176 1.463 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.496 4.498 2.295 1.00 0.00 H new ATOM 146 N GLU A 11 1.775 4.232 1.189 1.00 0.00 N ATOM 147 CA GLU A 11 3.009 5.012 0.904 1.00 0.00 C ATOM 148 C GLU A 11 2.695 6.088 -0.189 1.00 0.00 C ATOM 149 O GLU A 11 3.158 5.971 -1.329 1.00 0.00 O ATOM 150 CB GLU A 11 4.118 3.972 0.521 1.00 0.00 C ATOM 151 CG GLU A 11 5.077 3.497 1.646 1.00 0.00 C ATOM 152 CD GLU A 11 4.490 3.122 3.024 1.00 0.00 C ATOM 153 OE1 GLU A 11 4.449 3.994 3.897 1.00 0.00 O ATOM 0 H GLU A 11 1.459 3.677 0.394 1.00 0.00 H new ATOM 0 HA GLU A 11 3.376 5.581 1.758 1.00 0.00 H new ATOM 0 HB2 GLU A 11 3.625 3.093 0.106 1.00 0.00 H new ATOM 0 HB3 GLU A 11 4.723 4.404 -0.276 1.00 0.00 H new ATOM 0 HG2 GLU A 11 5.618 2.628 1.272 1.00 0.00 H new ATOM 0 HG3 GLU A 11 5.812 4.286 1.806 1.00 0.00 H new ATOM 160 N THR A 12 1.912 7.142 0.152 1.00 0.00 N ATOM 161 CA THR A 12 1.557 8.240 -0.807 1.00 0.00 C ATOM 162 C THR A 12 2.498 9.466 -0.583 1.00 0.00 C ATOM 163 O THR A 12 3.302 9.774 -1.467 1.00 0.00 O ATOM 164 CB THR A 12 0.028 8.581 -0.791 1.00 0.00 C ATOM 165 OG1 THR A 12 -0.743 7.394 -0.954 1.00 0.00 O ATOM 166 CG2 THR A 12 -0.416 9.551 -1.907 1.00 0.00 C ATOM 0 H THR A 12 1.510 7.262 1.082 1.00 0.00 H new ATOM 0 HA THR A 12 1.733 7.892 -1.825 1.00 0.00 H new ATOM 0 HB THR A 12 -0.139 9.062 0.173 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.697 7.619 -0.941 1.00 0.00 H new ATOM 0 HG21 THR A 12 -1.487 9.735 -1.825 1.00 0.00 H new ATOM 0 HG22 THR A 12 0.122 10.493 -1.806 1.00 0.00 H new ATOM 0 HG23 THR A 12 -0.197 9.111 -2.880 1.00 0.00 H new ATOM 174 N THR A 13 2.408 10.152 0.579 1.00 0.00 N ATOM 175 CA THR A 13 3.254 11.341 0.897 1.00 0.00 C ATOM 176 C THR A 13 4.709 10.903 1.260 1.00 0.00 C ATOM 177 O THR A 13 4.918 10.029 2.111 1.00 0.00 O ATOM 178 CB THR A 13 2.604 12.201 2.030 1.00 0.00 C ATOM 179 OG1 THR A 13 1.236 12.476 1.735 1.00 0.00 O ATOM 180 CG2 THR A 13 3.279 13.566 2.254 1.00 0.00 C ATOM 0 H THR A 13 1.754 9.905 1.322 1.00 0.00 H new ATOM 0 HA THR A 13 3.315 11.970 0.009 1.00 0.00 H new ATOM 0 HB THR A 13 2.724 11.595 2.928 1.00 0.00 H new ATOM 0 HG1 THR A 13 0.847 13.013 2.457 1.00 0.00 H new ATOM 0 HG21 THR A 13 2.767 14.098 3.056 1.00 0.00 H new ATOM 0 HG22 THR A 13 4.323 13.415 2.527 1.00 0.00 H new ATOM 0 HG23 THR A 13 3.225 14.153 1.337 1.00 0.00 H new ATOM 188 N ALA A 14 5.703 11.545 0.619 1.00 0.00 N ATOM 189 CA ALA A 14 7.138 11.245 0.847 1.00 0.00 C ATOM 190 C ALA A 14 7.697 11.854 2.154 1.00 0.00 C ATOM 191 O ALA A 14 8.192 11.172 3.051 1.00 0.00 O ATOM 192 CB ALA A 14 7.946 11.681 -0.387 1.00 0.00 C ATOM 193 OXT ALA A 14 7.583 13.221 2.207 1.00 0.00 O ATOM 0 H ALA A 14 5.541 12.282 -0.068 1.00 0.00 H new ATOM 0 HA ALA A 14 7.236 10.168 0.983 1.00 0.00 H new ATOM 0 HB1 ALA A 14 9.002 11.463 -0.226 1.00 0.00 H new ATOM 0 HB2 ALA A 14 7.593 11.138 -1.264 1.00 0.00 H new ATOM 0 HB3 ALA A 14 7.817 12.751 -0.547 1.00 0.00 H new TER 200 ALA A 14