USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, 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 NoAdj-H: A 5 SET H : A 5 SET NT : A 5 SET 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 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 8.467 8.005 3.437 1.00 0.00 C HETATM 2 O ACE A 1 7.646 7.593 2.614 1.00 0.00 O HETATM 3 CH3 ACE A 1 9.157 9.349 3.232 1.00 0.00 C HETATM 0 H1 ACE A 1 8.929 10.007 4.070 1.00 0.00 H new HETATM 0 H2 ACE A 1 10.235 9.199 3.172 1.00 0.00 H new HETATM 0 H3 ACE A 1 8.801 9.803 2.307 1.00 0.00 H new ATOM 7 N ILE A 2 8.821 7.339 4.547 1.00 0.00 N ATOM 8 CA ILE A 2 8.237 6.011 4.914 1.00 0.00 C ATOM 9 C ILE A 2 7.209 6.293 6.053 1.00 0.00 C ATOM 10 O ILE A 2 7.550 6.290 7.240 1.00 0.00 O ATOM 11 CB ILE A 2 9.334 4.927 5.233 1.00 0.00 C ATOM 12 CG1 ILE A 2 10.319 4.625 4.058 1.00 0.00 C ATOM 13 CG2 ILE A 2 8.752 3.587 5.758 1.00 0.00 C ATOM 14 CD1 ILE A 2 9.706 4.135 2.732 1.00 0.00 C ATOM 0 H ILE A 2 9.508 7.687 5.215 1.00 0.00 H new ATOM 0 HA ILE A 2 7.716 5.548 4.076 1.00 0.00 H new ATOM 0 HB ILE A 2 9.905 5.403 6.030 1.00 0.00 H new ATOM 0 HG12 ILE A 2 10.887 5.532 3.852 1.00 0.00 H new ATOM 0 HG13 ILE A 2 11.031 3.873 4.399 1.00 0.00 H new ATOM 0 HG21 ILE A 2 9.566 2.890 5.956 1.00 0.00 H new ATOM 0 HG22 ILE A 2 8.197 3.767 6.678 1.00 0.00 H new ATOM 0 HG23 ILE A 2 8.084 3.162 5.009 1.00 0.00 H new ATOM 0 HD11 ILE A 2 10.500 3.964 2.005 1.00 0.00 H new ATOM 0 HD12 ILE A 2 9.165 3.205 2.903 1.00 0.00 H new ATOM 0 HD13 ILE A 2 9.019 4.889 2.348 1.00 0.00 H new ATOM 26 N TRP A 3 5.947 6.530 5.655 1.00 0.00 N ATOM 27 CA TRP A 3 4.828 6.834 6.603 1.00 0.00 C ATOM 28 C TRP A 3 4.134 5.621 7.293 1.00 0.00 C ATOM 29 O TRP A 3 3.738 5.715 8.458 1.00 0.00 O ATOM 30 CB TRP A 3 3.805 7.778 5.910 1.00 0.00 C ATOM 31 CG TRP A 3 4.353 9.166 5.540 1.00 0.00 C ATOM 32 CD1 TRP A 3 4.636 9.642 4.241 1.00 0.00 C ATOM 33 CD2 TRP A 3 4.704 10.194 6.393 1.00 0.00 C ATOM 34 NE1 TRP A 3 5.144 10.954 4.264 1.00 0.00 N ATOM 35 CE2 TRP A 3 5.179 11.275 5.612 1.00 0.00 C ATOM 36 CE3 TRP A 3 4.690 10.277 7.807 1.00 0.00 C ATOM 37 CZ2 TRP A 3 5.633 12.459 6.243 1.00 0.00 C ATOM 38 CZ3 TRP A 3 5.138 11.455 8.407 1.00 0.00 C ATOM 39 CH2 TRP A 3 5.601 12.530 7.638 1.00 0.00 C ATOM 0 H TRP A 3 5.661 6.520 4.676 1.00 0.00 H new ATOM 0 HA TRP A 3 5.302 7.332 7.449 1.00 0.00 H new ATOM 0 HB2 TRP A 3 3.442 7.293 5.004 1.00 0.00 H new ATOM 0 HB3 TRP A 3 2.946 7.906 6.569 1.00 0.00 H new ATOM 0 HD1 TRP A 3 4.481 9.068 3.339 1.00 0.00 H new ATOM 0 HE1 TRP A 3 5.422 11.534 3.472 1.00 0.00 H new ATOM 0 HE3 TRP A 3 4.341 9.449 8.406 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 5.997 13.290 5.657 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 5.127 11.539 9.484 1.00 0.00 H new ATOM 0 HH2 TRP A 3 5.939 13.429 8.132 1.00 0.00 H new ATOM 50 N GLY A 4 3.975 4.516 6.567 1.00 0.00 N ATOM 51 CA GLY A 4 3.358 3.277 7.070 1.00 0.00 C ATOM 52 C GLY A 4 3.308 2.222 5.953 1.00 0.00 C ATOM 53 O GLY A 4 2.234 1.970 5.402 1.00 0.00 O ATOM 0 H GLY A 4 4.275 4.449 5.594 1.00 0.00 H new ATOM 0 HA2 GLY A 4 3.928 2.895 7.917 1.00 0.00 H new ATOM 0 HA3 GLY A 4 2.351 3.484 7.431 1.00 0.00 H new HETATM 57 N SET A 5 4.463 1.599 5.642 1.00 0.00 N HETATM 58 CA SET A 5 4.570 0.582 4.562 1.00 0.00 C HETATM 59 CB SET A 5 4.956 -0.792 5.187 1.00 0.00 C HETATM 60 OG SET A 5 6.113 -1.028 5.549 1.00 0.00 O HETATM 61 NT SET A 5 5.386 2.115 2.555 1.00 0.00 N HETATM 62 C SET A 5 5.650 0.994 3.499 1.00 0.00 C HETATM 0 HA SET A 5 3.606 0.510 4.059 1.00 0.00 H new ATOM 68 N SER A 6 3.955 -1.680 5.307 1.00 0.00 N ATOM 69 CA SER A 6 4.116 -3.057 5.869 1.00 0.00 C ATOM 70 C SER A 6 2.751 -3.786 5.707 1.00 0.00 C ATOM 71 O SER A 6 1.802 -3.458 6.431 1.00 0.00 O ATOM 72 CB SER A 6 4.576 -3.076 7.353 1.00 0.00 C ATOM 73 OG SER A 6 4.783 -4.410 7.805 1.00 0.00 O ATOM 0 HA SER A 6 4.910 -3.564 5.321 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.498 -2.505 7.459 1.00 0.00 H new ATOM 0 HB3 SER A 6 3.826 -2.589 7.976 1.00 0.00 H new ATOM 0 HG SER A 6 5.074 -4.397 8.741 1.00 0.00 H new ATOM 79 N GLY A 7 2.636 -4.765 4.779 1.00 0.00 N ATOM 80 CA GLY A 7 1.359 -5.494 4.539 1.00 0.00 C ATOM 81 C GLY A 7 0.379 -4.662 3.682 1.00 0.00 C ATOM 82 O GLY A 7 0.240 -4.879 2.475 1.00 0.00 O ATOM 0 H GLY A 7 3.406 -5.070 4.184 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.568 -6.439 4.038 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.893 -5.735 5.494 1.00 0.00 H new ATOM 86 N LYS A 8 -0.293 -3.713 4.355 1.00 0.00 N ATOM 87 CA LYS A 8 -1.223 -2.746 3.735 1.00 0.00 C ATOM 88 C LYS A 8 -0.316 -1.512 3.454 1.00 0.00 C ATOM 89 O LYS A 8 -0.007 -0.715 4.348 1.00 0.00 O ATOM 90 CB LYS A 8 -2.373 -2.477 4.738 1.00 0.00 C ATOM 91 CG LYS A 8 -3.467 -1.516 4.220 1.00 0.00 C ATOM 92 CD LYS A 8 -4.518 -1.134 5.283 1.00 0.00 C ATOM 93 CE LYS A 8 -5.447 -2.287 5.709 1.00 0.00 C ATOM 94 NZ LYS A 8 -6.476 -1.816 6.660 1.00 0.00 N ATOM 0 H LYS A 8 -0.206 -3.592 5.364 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.710 -3.070 2.815 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.838 -3.427 5.001 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.950 -2.065 5.654 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.993 -0.607 3.849 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.973 -1.980 3.373 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.002 -0.755 6.165 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -5.128 -0.318 4.895 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.928 -2.714 4.829 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -4.859 -3.082 6.168 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -7.088 -2.612 6.931 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -6.014 -1.430 7.508 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -7.050 -1.074 6.211 1.00 0.00 H new ATOM 108 N LEU A 9 0.123 -1.404 2.192 1.00 0.00 N ATOM 109 CA LEU A 9 1.039 -0.325 1.735 1.00 0.00 C ATOM 110 C LEU A 9 0.334 1.061 1.635 1.00 0.00 C ATOM 111 O LEU A 9 -0.362 1.358 0.658 1.00 0.00 O ATOM 112 CB LEU A 9 1.721 -0.723 0.389 1.00 0.00 C ATOM 113 CG LEU A 9 2.760 -1.886 0.397 1.00 0.00 C ATOM 114 CD1 LEU A 9 3.155 -2.256 -1.045 1.00 0.00 C ATOM 115 CD2 LEU A 9 4.027 -1.560 1.210 1.00 0.00 C ATOM 0 H LEU A 9 -0.141 -2.056 1.453 1.00 0.00 H new ATOM 0 HA LEU A 9 1.813 -0.213 2.494 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.933 -0.987 -0.316 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.218 0.163 -0.005 1.00 0.00 H new ATOM 0 HG LEU A 9 2.274 -2.731 0.884 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.881 -3.069 -1.026 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.269 -2.573 -1.595 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.595 -1.388 -1.536 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.710 -2.409 1.176 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.517 -0.684 0.785 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.753 -1.356 2.245 1.00 0.00 H new ATOM 127 N ILE A 10 0.532 1.890 2.676 1.00 0.00 N ATOM 128 CA ILE A 10 -0.031 3.266 2.762 1.00 0.00 C ATOM 129 C ILE A 10 1.171 4.218 3.065 1.00 0.00 C ATOM 130 O ILE A 10 1.384 4.660 4.199 1.00 0.00 O ATOM 131 CB ILE A 10 -1.275 3.321 3.725 1.00 0.00 C ATOM 132 CG1 ILE A 10 -2.044 4.672 3.671 1.00 0.00 C ATOM 133 CG2 ILE A 10 -0.997 2.943 5.204 1.00 0.00 C ATOM 134 CD1 ILE A 10 -2.780 4.942 2.350 1.00 0.00 C ATOM 0 H ILE A 10 1.089 1.630 3.490 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.476 3.615 1.830 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.909 2.534 3.316 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -2.768 4.694 4.485 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -1.338 5.483 3.850 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.921 3.014 5.778 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.617 1.923 5.254 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.257 3.626 5.621 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.286 5.906 2.406 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.062 4.957 1.530 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.514 4.156 2.175 1.00 0.00 H new ATOM 146 N GLU A 11 1.953 4.541 2.015 1.00 0.00 N ATOM 147 CA GLU A 11 3.155 5.420 2.122 1.00 0.00 C ATOM 148 C GLU A 11 2.842 6.951 1.929 1.00 0.00 C ATOM 149 O GLU A 11 3.555 7.667 1.221 1.00 0.00 O ATOM 150 CB GLU A 11 4.226 4.820 1.143 1.00 0.00 C ATOM 151 CG GLU A 11 5.595 4.473 1.774 1.00 0.00 C ATOM 152 CD GLU A 11 5.588 3.405 2.892 1.00 0.00 C ATOM 153 OE1 GLU A 11 5.768 3.774 4.053 1.00 0.00 O ATOM 0 H GLU A 11 1.777 4.205 1.068 1.00 0.00 H new ATOM 0 HA GLU A 11 3.554 5.418 3.136 1.00 0.00 H new ATOM 0 HB2 GLU A 11 3.814 3.916 0.694 1.00 0.00 H new ATOM 0 HB3 GLU A 11 4.390 5.531 0.334 1.00 0.00 H new ATOM 0 HG2 GLU A 11 6.260 4.132 0.980 1.00 0.00 H new ATOM 0 HG3 GLU A 11 6.026 5.389 2.179 1.00 0.00 H new ATOM 160 N THR A 12 1.783 7.454 2.600 1.00 0.00 N ATOM 161 CA THR A 12 1.332 8.874 2.546 1.00 0.00 C ATOM 162 C THR A 12 0.706 9.174 3.946 1.00 0.00 C ATOM 163 O THR A 12 1.335 9.873 4.746 1.00 0.00 O ATOM 164 CB THR A 12 0.409 9.175 1.319 1.00 0.00 C ATOM 165 OG1 THR A 12 1.066 8.835 0.101 1.00 0.00 O ATOM 166 CG2 THR A 12 -0.005 10.652 1.199 1.00 0.00 C ATOM 0 H THR A 12 1.202 6.878 3.209 1.00 0.00 H new ATOM 0 HA THR A 12 2.161 9.559 2.368 1.00 0.00 H new ATOM 0 HB THR A 12 -0.483 8.572 1.488 1.00 0.00 H new ATOM 0 HG1 THR A 12 0.474 9.028 -0.655 1.00 0.00 H new ATOM 0 HG21 THR A 12 -0.643 10.781 0.325 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.551 10.951 2.094 1.00 0.00 H new ATOM 0 HG23 THR A 12 0.885 11.272 1.093 1.00 0.00 H new ATOM 174 N THR A 13 -0.506 8.654 4.251 1.00 0.00 N ATOM 175 CA THR A 13 -1.172 8.857 5.570 1.00 0.00 C ATOM 176 C THR A 13 -0.663 7.750 6.548 1.00 0.00 C ATOM 177 O THR A 13 -0.846 6.553 6.298 1.00 0.00 O ATOM 178 CB THR A 13 -2.729 8.851 5.432 1.00 0.00 C ATOM 179 OG1 THR A 13 -3.146 9.756 4.413 1.00 0.00 O ATOM 180 CG2 THR A 13 -3.466 9.268 6.718 1.00 0.00 C ATOM 0 H THR A 13 -1.049 8.087 3.601 1.00 0.00 H new ATOM 0 HA THR A 13 -0.913 9.837 5.971 1.00 0.00 H new ATOM 0 HB THR A 13 -2.984 7.818 5.195 1.00 0.00 H new ATOM 0 HG1 THR A 13 -4.123 9.738 4.339 1.00 0.00 H new ATOM 0 HG21 THR A 13 -4.542 9.240 6.546 1.00 0.00 H new ATOM 0 HG22 THR A 13 -3.209 8.580 7.524 1.00 0.00 H new ATOM 0 HG23 THR A 13 -3.169 10.279 6.996 1.00 0.00 H new ATOM 188 N ALA A 14 -0.039 8.167 7.665 1.00 0.00 N ATOM 189 CA ALA A 14 0.502 7.231 8.683 1.00 0.00 C ATOM 190 C ALA A 14 -0.592 6.586 9.567 1.00 0.00 C ATOM 191 O ALA A 14 -0.765 5.369 9.640 1.00 0.00 O ATOM 192 CB ALA A 14 1.550 7.975 9.532 1.00 0.00 C ATOM 193 OXT ALA A 14 -1.347 7.506 10.252 1.00 0.00 O ATOM 0 H ALA A 14 0.106 9.151 7.891 1.00 0.00 H new ATOM 0 HA ALA A 14 0.970 6.397 8.160 1.00 0.00 H new ATOM 0 HB1 ALA A 14 1.956 7.298 10.284 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.356 8.327 8.888 1.00 0.00 H new ATOM 0 HB3 ALA A 14 1.081 8.826 10.025 1.00 0.00 H new TER 200 ALA A 14