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 11 SET HG : A 11 SET OG : A 11 SET CB :(short bond) USER MOD NoAdj-H: A 11 SET HB3 : A 11 SET CB : A 12 THR N :(H bumps) USER MOD NoAdj-H: A 11 SET HB2 : A 11 SET CB : A 12 THR N :(H bumps) USER MOD NoAdj-H: A 11 SET HA : A 11 SET CA : A 11 SET CB :(H bumps) USER MOD NoAdj-H: A 11 SET H2 : A 11 SET NT : A 5 GLU CD :(H bumps) USER MOD NoAdj-H: A 11 SET H2 : A 11 SET N : A 10 ILE C :(H bumps) USER MOD NoAdj-H: A 11 SET H : A 11 SET NT : A 11 SET C :(H bumps) USER MOD NoAdj-H: A 11 SET H : A 11 SET N : A 10 ILE 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 2.211 0.142 -6.805 1.00 0.00 C HETATM 2 O ACE A 1 2.733 -0.597 -5.968 1.00 0.00 O HETATM 3 CH3 ACE A 1 1.814 -0.397 -8.176 1.00 0.00 C HETATM 0 H1 ACE A 1 0.741 -0.271 -8.320 1.00 0.00 H new HETATM 0 H2 ACE A 1 2.350 0.150 -8.951 1.00 0.00 H new HETATM 0 H3 ACE A 1 2.067 -1.455 -8.238 1.00 0.00 H new ATOM 7 N ILE A 2 1.945 1.439 -6.601 1.00 0.00 N ATOM 8 CA ILE A 2 2.257 2.150 -5.328 1.00 0.00 C ATOM 9 C ILE A 2 1.004 2.162 -4.401 1.00 0.00 C ATOM 10 O ILE A 2 -0.147 2.240 -4.848 1.00 0.00 O ATOM 11 CB ILE A 2 2.886 3.574 -5.574 1.00 0.00 C ATOM 12 CG1 ILE A 2 2.026 4.623 -6.348 1.00 0.00 C ATOM 13 CG2 ILE A 2 4.300 3.474 -6.202 1.00 0.00 C ATOM 14 CD1 ILE A 2 1.002 5.391 -5.493 1.00 0.00 C ATOM 0 H ILE A 2 1.508 2.035 -7.305 1.00 0.00 H new ATOM 0 HA ILE A 2 3.036 1.599 -4.801 1.00 0.00 H new ATOM 0 HB ILE A 2 2.937 3.977 -4.562 1.00 0.00 H new ATOM 0 HG12 ILE A 2 2.696 5.343 -6.817 1.00 0.00 H new ATOM 0 HG13 ILE A 2 1.494 4.112 -7.151 1.00 0.00 H new ATOM 0 HG21 ILE A 2 4.701 4.476 -6.357 1.00 0.00 H new ATOM 0 HG22 ILE A 2 4.957 2.919 -5.532 1.00 0.00 H new ATOM 0 HG23 ILE A 2 4.237 2.956 -7.159 1.00 0.00 H new ATOM 0 HD11 ILE A 2 0.457 6.094 -6.123 1.00 0.00 H new ATOM 0 HD12 ILE A 2 0.302 4.687 -5.044 1.00 0.00 H new ATOM 0 HD13 ILE A 2 1.522 5.937 -4.706 1.00 0.00 H new ATOM 26 N TRP A 3 1.260 2.094 -3.087 1.00 0.00 N ATOM 27 CA TRP A 3 0.211 2.102 -2.039 1.00 0.00 C ATOM 28 C TRP A 3 -0.097 3.559 -1.588 1.00 0.00 C ATOM 29 O TRP A 3 0.600 4.146 -0.756 1.00 0.00 O ATOM 30 CB TRP A 3 0.527 1.137 -0.862 1.00 0.00 C ATOM 31 CG TRP A 3 1.965 1.019 -0.315 1.00 0.00 C ATOM 32 CD1 TRP A 3 2.709 2.026 0.337 1.00 0.00 C ATOM 33 CD2 TRP A 3 2.805 -0.084 -0.358 1.00 0.00 C ATOM 34 NE1 TRP A 3 3.990 1.582 0.706 1.00 0.00 N ATOM 35 CE2 TRP A 3 4.027 0.269 0.271 1.00 0.00 C ATOM 36 CE3 TRP A 3 2.621 -1.392 -0.879 1.00 0.00 C ATOM 37 CZ2 TRP A 3 5.065 -0.684 0.396 1.00 0.00 C ATOM 38 CZ3 TRP A 3 3.658 -2.315 -0.739 1.00 0.00 C ATOM 39 CH2 TRP A 3 4.861 -1.967 -0.113 1.00 0.00 C ATOM 0 H TRP A 3 2.206 2.031 -2.711 1.00 0.00 H new ATOM 0 HA TRP A 3 -0.705 1.704 -2.476 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -0.113 1.426 -0.028 1.00 0.00 H new ATOM 0 HB3 TRP A 3 0.217 0.139 -1.171 1.00 0.00 H new ATOM 0 HD1 TRP A 3 2.337 3.021 0.530 1.00 0.00 H new ATOM 0 HE1 TRP A 3 4.723 2.106 1.184 1.00 0.00 H new ATOM 0 HE3 TRP A 3 1.700 -1.666 -1.372 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 5.997 -0.424 0.876 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 3.530 -3.317 -1.121 1.00 0.00 H new ATOM 0 HH2 TRP A 3 5.645 -2.705 -0.023 1.00 0.00 H new ATOM 50 N GLY A 4 -1.163 4.130 -2.164 1.00 0.00 N ATOM 51 CA GLY A 4 -1.615 5.509 -1.844 1.00 0.00 C ATOM 52 C GLY A 4 -2.626 5.573 -0.672 1.00 0.00 C ATOM 53 O GLY A 4 -3.779 5.954 -0.889 1.00 0.00 O ATOM 0 H GLY A 4 -1.740 3.660 -2.862 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.746 6.119 -1.597 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -2.071 5.948 -2.731 1.00 0.00 H new ATOM 57 N GLU A 5 -2.197 5.213 0.557 1.00 0.00 N ATOM 58 CA GLU A 5 -3.069 5.214 1.762 1.00 0.00 C ATOM 59 C GLU A 5 -2.175 5.395 3.023 1.00 0.00 C ATOM 60 O GLU A 5 -1.249 4.607 3.253 1.00 0.00 O ATOM 61 CB GLU A 5 -3.983 3.949 1.869 1.00 0.00 C ATOM 62 CG GLU A 5 -3.333 2.535 1.785 1.00 0.00 C ATOM 63 CD GLU A 5 -3.316 1.874 0.385 1.00 0.00 C ATOM 64 OE1 GLU A 5 -3.573 2.528 -0.630 1.00 0.00 O ATOM 0 H GLU A 5 -1.240 4.914 0.746 1.00 0.00 H new ATOM 0 HA GLU A 5 -3.764 6.050 1.679 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -4.518 4.009 2.817 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -4.729 4.015 1.077 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -2.306 2.608 2.142 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -3.862 1.873 2.470 1.00 0.00 H new ATOM 71 N SER A 6 -2.461 6.422 3.851 1.00 0.00 N ATOM 72 CA SER A 6 -1.686 6.689 5.093 1.00 0.00 C ATOM 73 C SER A 6 -2.199 5.777 6.249 1.00 0.00 C ATOM 74 O SER A 6 -3.230 6.048 6.874 1.00 0.00 O ATOM 75 CB SER A 6 -1.772 8.196 5.420 1.00 0.00 C ATOM 76 OG SER A 6 -0.933 8.518 6.525 1.00 0.00 O ATOM 0 H SER A 6 -3.221 7.082 3.687 1.00 0.00 H new ATOM 0 HA SER A 6 -0.633 6.443 4.955 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.475 8.780 4.549 1.00 0.00 H new ATOM 0 HB3 SER A 6 -2.803 8.466 5.649 1.00 0.00 H new ATOM 0 HG SER A 6 -0.999 9.477 6.717 1.00 0.00 H new ATOM 82 N GLY A 7 -1.458 4.687 6.497 1.00 0.00 N ATOM 83 CA GLY A 7 -1.802 3.698 7.541 1.00 0.00 C ATOM 84 C GLY A 7 -1.122 2.359 7.217 1.00 0.00 C ATOM 85 O GLY A 7 -0.029 2.088 7.721 1.00 0.00 O ATOM 0 H GLY A 7 -0.605 4.463 5.984 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.478 4.056 8.518 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.883 3.567 7.592 1.00 0.00 H new ATOM 89 N LYS A 8 -1.774 1.533 6.376 1.00 0.00 N ATOM 90 CA LYS A 8 -1.227 0.215 5.958 1.00 0.00 C ATOM 91 C LYS A 8 -0.320 0.349 4.698 1.00 0.00 C ATOM 92 O LYS A 8 -0.694 1.003 3.717 1.00 0.00 O ATOM 93 CB LYS A 8 -2.358 -0.835 5.746 1.00 0.00 C ATOM 94 CG LYS A 8 -3.341 -0.628 4.563 1.00 0.00 C ATOM 95 CD LYS A 8 -4.247 -1.848 4.307 1.00 0.00 C ATOM 96 CE LYS A 8 -5.140 -1.664 3.066 1.00 0.00 C ATOM 97 NZ LYS A 8 -5.935 -2.880 2.800 1.00 0.00 N ATOM 0 H LYS A 8 -2.683 1.751 5.968 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.600 -0.151 6.771 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.887 -1.810 5.621 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.946 -0.880 6.663 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.964 0.243 4.765 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.772 -0.410 3.659 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.628 -2.736 4.178 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.875 -2.021 5.181 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.807 -0.815 3.216 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -4.521 -1.433 2.199 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -6.528 -2.730 1.959 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -5.296 -3.683 2.634 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -6.542 -3.084 3.620 1.00 0.00 H new ATOM 111 N LEU A 9 0.862 -0.294 4.725 1.00 0.00 N ATOM 112 CA LEU A 9 1.806 -0.284 3.567 1.00 0.00 C ATOM 113 C LEU A 9 1.644 -1.608 2.734 1.00 0.00 C ATOM 114 O LEU A 9 2.613 -2.332 2.485 1.00 0.00 O ATOM 115 CB LEU A 9 3.265 -0.032 4.074 1.00 0.00 C ATOM 116 CG LEU A 9 3.711 1.399 4.514 1.00 0.00 C ATOM 117 CD1 LEU A 9 2.974 1.953 5.751 1.00 0.00 C ATOM 118 CD2 LEU A 9 5.228 1.406 4.789 1.00 0.00 C ATOM 0 H LEU A 9 1.195 -0.828 5.528 1.00 0.00 H new ATOM 0 HA LEU A 9 1.571 0.536 2.888 1.00 0.00 H new ATOM 0 HB2 LEU A 9 3.431 -0.697 4.922 1.00 0.00 H new ATOM 0 HB3 LEU A 9 3.942 -0.351 3.281 1.00 0.00 H new ATOM 0 HG LEU A 9 3.449 2.055 3.684 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.349 2.950 5.982 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.905 2.007 5.544 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.146 1.294 6.602 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.538 2.405 5.096 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.457 0.695 5.583 1.00 0.00 H new ATOM 0 HD23 LEU A 9 5.763 1.123 3.883 1.00 0.00 H new ATOM 130 N ILE A 10 0.403 -1.898 2.282 1.00 0.00 N ATOM 131 CA ILE A 10 0.047 -3.101 1.479 1.00 0.00 C ATOM 132 C ILE A 10 -1.382 -2.818 0.908 1.00 0.00 C ATOM 133 O ILE A 10 -2.388 -3.274 1.463 1.00 0.00 O ATOM 134 CB ILE A 10 0.230 -4.461 2.253 1.00 0.00 C ATOM 135 CG1 ILE A 10 0.221 -5.732 1.356 1.00 0.00 C ATOM 136 CG2 ILE A 10 -0.607 -4.647 3.545 1.00 0.00 C ATOM 137 CD1 ILE A 10 -1.099 -6.125 0.671 1.00 0.00 C ATOM 0 H ILE A 10 -0.398 -1.294 2.466 1.00 0.00 H new ATOM 0 HA ILE A 10 0.740 -3.257 0.652 1.00 0.00 H new ATOM 0 HB ILE A 10 1.252 -4.347 2.615 1.00 0.00 H new ATOM 0 HG12 ILE A 10 0.973 -5.597 0.579 1.00 0.00 H new ATOM 0 HG13 ILE A 10 0.543 -6.575 1.968 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.390 -5.622 3.982 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.352 -3.864 4.260 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.668 -4.586 3.303 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -0.948 -7.029 0.082 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.861 -6.309 1.428 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -1.425 -5.316 0.017 1.00 0.00 H new HETATM 149 N SET A 11 -1.471 -2.047 -0.195 1.00 0.00 N HETATM 150 CA SET A 11 -2.779 -1.702 -0.841 1.00 0.00 C HETATM 151 CB SET A 11 -3.011 -2.424 -2.207 1.00 0.00 C HETATM 152 OG SET A 11 -4.082 -3.018 -2.365 1.00 0.00 O HETATM 153 NT SET A 11 -3.026 0.563 0.326 1.00 0.00 N HETATM 154 C SET A 11 -3.019 -0.172 -0.963 1.00 0.00 C HETATM 0 HA SET A 11 -3.531 -2.088 -0.152 1.00 0.00 H new ATOM 160 N THR A 12 -2.075 -2.373 -3.188 1.00 0.00 N ATOM 161 CA THR A 12 -2.239 -3.030 -4.518 1.00 0.00 C ATOM 162 C THR A 12 -1.113 -4.087 -4.723 1.00 0.00 C ATOM 163 O THR A 12 -1.371 -5.277 -4.514 1.00 0.00 O ATOM 164 CB THR A 12 -2.493 -1.977 -5.647 1.00 0.00 C ATOM 165 OG1 THR A 12 -2.696 -2.651 -6.883 1.00 0.00 O ATOM 166 CG2 THR A 12 -1.434 -0.879 -5.875 1.00 0.00 C ATOM 0 HA THR A 12 -3.152 -3.622 -4.570 1.00 0.00 H new ATOM 0 HB THR A 12 -3.367 -1.438 -5.282 1.00 0.00 H new ATOM 0 HG1 THR A 12 -2.857 -1.993 -7.592 1.00 0.00 H new ATOM 0 HG21 THR A 12 -1.754 -0.229 -6.689 1.00 0.00 H new ATOM 0 HG22 THR A 12 -1.318 -0.291 -4.965 1.00 0.00 H new ATOM 0 HG23 THR A 12 -0.481 -1.341 -6.132 1.00 0.00 H new ATOM 174 N THR A 13 0.117 -3.680 -5.098 1.00 0.00 N ATOM 175 CA THR A 13 1.257 -4.620 -5.313 1.00 0.00 C ATOM 176 C THR A 13 2.046 -4.731 -3.974 1.00 0.00 C ATOM 177 O THR A 13 2.639 -3.751 -3.511 1.00 0.00 O ATOM 178 CB THR A 13 2.156 -4.176 -6.510 1.00 0.00 C ATOM 179 OG1 THR A 13 1.362 -3.978 -7.676 1.00 0.00 O ATOM 180 CG2 THR A 13 3.241 -5.200 -6.889 1.00 0.00 C ATOM 0 H THR A 13 0.356 -2.702 -5.261 1.00 0.00 H new ATOM 0 HA THR A 13 0.884 -5.606 -5.590 1.00 0.00 H new ATOM 0 HB THR A 13 2.640 -3.259 -6.173 1.00 0.00 H new ATOM 0 HG1 THR A 13 1.936 -3.698 -8.419 1.00 0.00 H new ATOM 0 HG21 THR A 13 3.823 -4.819 -7.728 1.00 0.00 H new ATOM 0 HG22 THR A 13 3.899 -5.365 -6.036 1.00 0.00 H new ATOM 0 HG23 THR A 13 2.770 -6.141 -7.172 1.00 0.00 H new ATOM 188 N ALA A 14 2.057 -5.938 -3.378 1.00 0.00 N ATOM 189 CA ALA A 14 2.756 -6.203 -2.095 1.00 0.00 C ATOM 190 C ALA A 14 4.299 -6.248 -2.215 1.00 0.00 C ATOM 191 O ALA A 14 5.044 -5.564 -1.514 1.00 0.00 O ATOM 192 CB ALA A 14 2.202 -7.510 -1.499 1.00 0.00 C ATOM 193 OXT ALA A 14 4.741 -7.127 -3.175 1.00 0.00 O ATOM 0 H ALA A 14 1.586 -6.756 -3.765 1.00 0.00 H new ATOM 0 HA ALA A 14 2.557 -5.363 -1.429 1.00 0.00 H new ATOM 0 HB1 ALA A 14 2.704 -7.721 -0.555 1.00 0.00 H new ATOM 0 HB2 ALA A 14 1.131 -7.405 -1.325 1.00 0.00 H new ATOM 0 HB3 ALA A 14 2.378 -8.330 -2.195 1.00 0.00 H new TER 200 ALA A 14