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 N :(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 -5.165 -8.341 0.341 1.00 0.00 C HETATM 2 O ACE A 1 -4.014 -8.761 0.477 1.00 0.00 O HETATM 3 CH3 ACE A 1 -6.347 -9.305 0.352 1.00 0.00 C HETATM 0 H1 ACE A 1 -7.021 -9.045 1.169 1.00 0.00 H new HETATM 0 H2 ACE A 1 -6.882 -9.236 -0.595 1.00 0.00 H new HETATM 0 H3 ACE A 1 -5.985 -10.324 0.491 1.00 0.00 H new ATOM 7 N ILE A 2 -5.479 -7.047 0.180 1.00 0.00 N ATOM 8 CA ILE A 2 -4.456 -5.958 0.145 1.00 0.00 C ATOM 9 C ILE A 2 -4.408 -5.291 1.558 1.00 0.00 C ATOM 10 O ILE A 2 -5.440 -5.011 2.178 1.00 0.00 O ATOM 11 CB ILE A 2 -4.711 -4.914 -1.004 1.00 0.00 C ATOM 12 CG1 ILE A 2 -4.993 -5.517 -2.416 1.00 0.00 C ATOM 13 CG2 ILE A 2 -3.602 -3.835 -1.126 1.00 0.00 C ATOM 14 CD1 ILE A 2 -3.884 -6.397 -3.021 1.00 0.00 C ATOM 0 H ILE A 2 -6.437 -6.714 0.070 1.00 0.00 H new ATOM 0 HA ILE A 2 -3.483 -6.389 -0.090 1.00 0.00 H new ATOM 0 HB ILE A 2 -5.635 -4.443 -0.668 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -5.906 -6.110 -2.358 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -5.190 -4.695 -3.105 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -3.847 -3.152 -1.939 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -3.532 -3.278 -0.192 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -2.647 -4.317 -1.333 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -4.198 -6.756 -4.001 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -2.971 -5.811 -3.125 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -3.697 -7.248 -2.366 1.00 0.00 H new ATOM 26 N TRP A 3 -3.184 -4.996 2.028 1.00 0.00 N ATOM 27 CA TRP A 3 -2.949 -4.370 3.368 1.00 0.00 C ATOM 28 C TRP A 3 -3.550 -2.952 3.656 1.00 0.00 C ATOM 29 O TRP A 3 -4.113 -2.708 4.727 1.00 0.00 O ATOM 30 CB TRP A 3 -1.450 -4.526 3.778 1.00 0.00 C ATOM 31 CG TRP A 3 -0.437 -3.441 3.357 1.00 0.00 C ATOM 32 CD1 TRP A 3 0.345 -3.399 2.180 1.00 0.00 C ATOM 33 CD2 TRP A 3 -0.079 -2.306 4.071 1.00 0.00 C ATOM 34 NE1 TRP A 3 1.173 -2.266 2.144 1.00 0.00 N ATOM 35 CE2 TRP A 3 0.900 -1.606 3.326 1.00 0.00 C ATOM 36 CE3 TRP A 3 -0.524 -1.800 5.322 1.00 0.00 C ATOM 37 CZ2 TRP A 3 1.458 -0.409 3.833 1.00 0.00 C ATOM 38 CZ3 TRP A 3 0.030 -0.609 5.794 1.00 0.00 C ATOM 39 CH2 TRP A 3 1.008 0.075 5.062 1.00 0.00 C ATOM 0 H TRP A 3 -2.327 -5.178 1.505 1.00 0.00 H new ATOM 0 HA TRP A 3 -3.579 -4.951 4.042 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.414 -4.605 4.865 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -1.098 -5.477 3.378 1.00 0.00 H new ATOM 0 HD1 TRP A 3 0.310 -4.148 1.403 1.00 0.00 H new ATOM 0 HE1 TRP A 3 1.828 -1.992 1.411 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -1.274 -2.325 5.895 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 2.219 0.121 3.279 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -0.302 -0.208 6.740 1.00 0.00 H new ATOM 0 HH2 TRP A 3 1.421 0.992 5.455 1.00 0.00 H new ATOM 50 N GLY A 4 -3.387 -2.046 2.694 1.00 0.00 N ATOM 51 CA GLY A 4 -3.854 -0.647 2.770 1.00 0.00 C ATOM 52 C GLY A 4 -3.087 0.168 1.706 1.00 0.00 C ATOM 53 O GLY A 4 -2.131 0.859 2.069 1.00 0.00 O ATOM 0 H GLY A 4 -2.916 -2.261 1.815 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -4.928 -0.593 2.591 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -3.676 -0.239 3.765 1.00 0.00 H new ATOM 57 N GLU A 5 -3.483 0.092 0.413 1.00 0.00 N ATOM 58 CA GLU A 5 -2.787 0.806 -0.693 1.00 0.00 C ATOM 59 C GLU A 5 -3.851 1.462 -1.612 1.00 0.00 C ATOM 60 O GLU A 5 -4.421 0.811 -2.496 1.00 0.00 O ATOM 61 CB GLU A 5 -1.881 -0.245 -1.393 1.00 0.00 C ATOM 62 CG GLU A 5 -1.042 0.207 -2.613 1.00 0.00 C ATOM 63 CD GLU A 5 0.010 -0.864 -2.978 1.00 0.00 C ATOM 64 OE1 GLU A 5 -0.307 -2.054 -3.066 1.00 0.00 O ATOM 0 H GLU A 5 -4.285 -0.459 0.106 1.00 0.00 H new ATOM 0 HA GLU A 5 -2.150 1.625 -0.358 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -1.194 -0.642 -0.646 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -2.516 -1.071 -1.714 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -1.697 0.386 -3.465 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -0.545 1.151 -2.389 1.00 0.00 H new ATOM 71 N SER A 6 -4.117 2.760 -1.376 1.00 0.00 N ATOM 72 CA SER A 6 -5.102 3.546 -2.162 1.00 0.00 C ATOM 73 C SER A 6 -4.618 5.021 -2.181 1.00 0.00 C ATOM 74 O SER A 6 -4.816 5.763 -1.212 1.00 0.00 O ATOM 75 CB SER A 6 -6.522 3.382 -1.565 1.00 0.00 C ATOM 76 OG SER A 6 -7.486 4.084 -2.344 1.00 0.00 O ATOM 0 H SER A 6 -3.660 3.297 -0.639 1.00 0.00 H new ATOM 0 HA SER A 6 -5.168 3.187 -3.189 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.783 2.325 -1.523 1.00 0.00 H new ATOM 0 HB3 SER A 6 -6.535 3.755 -0.541 1.00 0.00 H new ATOM 0 HG SER A 6 -8.375 3.965 -1.949 1.00 0.00 H new ATOM 82 N GLY A 7 -3.973 5.433 -3.288 1.00 0.00 N ATOM 83 CA GLY A 7 -3.450 6.816 -3.441 1.00 0.00 C ATOM 84 C GLY A 7 -1.944 6.936 -3.139 1.00 0.00 C ATOM 85 O GLY A 7 -1.143 7.122 -4.059 1.00 0.00 O ATOM 0 H GLY A 7 -3.798 4.832 -4.094 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.637 7.157 -4.459 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -4.001 7.481 -2.776 1.00 0.00 H new ATOM 89 N LYS A 8 -1.572 6.838 -1.849 1.00 0.00 N ATOM 90 CA LYS A 8 -0.155 6.924 -1.398 1.00 0.00 C ATOM 91 C LYS A 8 0.656 5.656 -1.819 1.00 0.00 C ATOM 92 O LYS A 8 0.177 4.523 -1.683 1.00 0.00 O ATOM 93 CB LYS A 8 -0.158 7.136 0.143 1.00 0.00 C ATOM 94 CG LYS A 8 1.211 7.511 0.757 1.00 0.00 C ATOM 95 CD LYS A 8 1.160 7.648 2.291 1.00 0.00 C ATOM 96 CE LYS A 8 2.542 7.947 2.900 1.00 0.00 C ATOM 97 NZ LYS A 8 2.459 8.062 4.371 1.00 0.00 N ATOM 0 H LYS A 8 -2.236 6.698 -1.087 1.00 0.00 H new ATOM 0 HA LYS A 8 0.344 7.766 -1.879 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.874 7.921 0.385 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.514 6.222 0.619 1.00 0.00 H new ATOM 0 HG2 LYS A 8 1.945 6.751 0.489 1.00 0.00 H new ATOM 0 HG3 LYS A 8 1.553 8.451 0.324 1.00 0.00 H new ATOM 0 HD2 LYS A 8 0.468 8.446 2.559 1.00 0.00 H new ATOM 0 HD3 LYS A 8 0.767 6.727 2.722 1.00 0.00 H new ATOM 0 HE2 LYS A 8 3.240 7.154 2.633 1.00 0.00 H new ATOM 0 HE3 LYS A 8 2.935 8.873 2.481 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 3.403 8.264 4.757 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 1.810 8.834 4.623 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 2.105 7.169 4.770 1.00 0.00 H new ATOM 111 N LEU A 9 1.895 5.869 -2.304 1.00 0.00 N ATOM 112 CA LEU A 9 2.790 4.767 -2.760 1.00 0.00 C ATOM 113 C LEU A 9 3.516 4.084 -1.555 1.00 0.00 C ATOM 114 O LEU A 9 4.647 4.422 -1.192 1.00 0.00 O ATOM 115 CB LEU A 9 3.799 5.323 -3.818 1.00 0.00 C ATOM 116 CG LEU A 9 3.231 5.864 -5.173 1.00 0.00 C ATOM 117 CD1 LEU A 9 3.914 7.185 -5.579 1.00 0.00 C ATOM 118 CD2 LEU A 9 3.361 4.855 -6.336 1.00 0.00 C ATOM 0 H LEU A 9 2.308 6.797 -2.394 1.00 0.00 H new ATOM 0 HA LEU A 9 2.189 3.990 -3.232 1.00 0.00 H new ATOM 0 HB2 LEU A 9 4.363 6.129 -3.348 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.510 4.529 -4.049 1.00 0.00 H new ATOM 0 HG LEU A 9 2.169 6.033 -4.993 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.498 7.535 -6.524 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.743 7.935 -4.807 1.00 0.00 H new ATOM 0 HD13 LEU A 9 4.985 7.020 -5.694 1.00 0.00 H new ATOM 0 HD21 LEU A 9 2.949 5.293 -7.245 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.412 4.615 -6.493 1.00 0.00 H new ATOM 0 HD23 LEU A 9 2.814 3.945 -6.091 1.00 0.00 H new ATOM 130 N ILE A 10 2.817 3.112 -0.946 1.00 0.00 N ATOM 131 CA ILE A 10 3.301 2.314 0.213 1.00 0.00 C ATOM 132 C ILE A 10 2.728 0.871 0.005 1.00 0.00 C ATOM 133 O ILE A 10 1.789 0.452 0.685 1.00 0.00 O ATOM 134 CB ILE A 10 2.989 2.975 1.613 1.00 0.00 C ATOM 135 CG1 ILE A 10 1.628 3.713 1.831 1.00 0.00 C ATOM 136 CG2 ILE A 10 4.126 3.935 2.040 1.00 0.00 C ATOM 137 CD1 ILE A 10 0.368 2.841 1.878 1.00 0.00 C ATOM 0 H ILE A 10 1.879 2.847 -1.245 1.00 0.00 H new ATOM 0 HA ILE A 10 4.390 2.273 0.244 1.00 0.00 H new ATOM 0 HB ILE A 10 2.908 2.084 2.236 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.690 4.271 2.765 1.00 0.00 H new ATOM 0 HG13 ILE A 10 1.506 4.443 1.031 1.00 0.00 H new ATOM 0 HG21 ILE A 10 3.886 4.376 3.007 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.061 3.380 2.117 1.00 0.00 H new ATOM 0 HG23 ILE A 10 4.233 4.725 1.297 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -0.506 3.473 2.034 1.00 0.00 H new ATOM 0 HD12 ILE A 10 0.263 2.302 0.936 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.450 2.127 2.697 1.00 0.00 H new HETATM 149 N SET A 11 3.309 0.096 -0.938 1.00 0.00 N HETATM 150 CA SET A 11 2.836 -1.285 -1.272 1.00 0.00 C HETATM 151 CB SET A 11 3.879 -2.375 -0.861 1.00 0.00 C HETATM 152 OG SET A 11 4.402 -3.096 -1.716 1.00 0.00 O HETATM 153 NT SET A 11 1.274 -0.439 -3.092 1.00 0.00 N HETATM 154 C SET A 11 2.429 -1.325 -2.785 1.00 0.00 C HETATM 0 HA SET A 11 1.951 -1.529 -0.685 1.00 0.00 H new ATOM 160 N THR A 12 4.161 -2.524 0.455 1.00 0.00 N ATOM 161 CA THR A 12 5.127 -3.541 0.976 1.00 0.00 C ATOM 162 C THR A 12 4.624 -5.027 0.966 1.00 0.00 C ATOM 163 O THR A 12 5.429 -5.921 0.692 1.00 0.00 O ATOM 164 CB THR A 12 5.706 -3.077 2.349 1.00 0.00 C ATOM 165 OG1 THR A 12 6.805 -3.907 2.708 1.00 0.00 O ATOM 166 CG2 THR A 12 4.734 -3.045 3.545 1.00 0.00 C ATOM 0 HA THR A 12 5.944 -3.582 0.255 1.00 0.00 H new ATOM 0 HB THR A 12 5.983 -2.038 2.170 1.00 0.00 H new ATOM 0 HG1 THR A 12 7.169 -3.614 3.569 1.00 0.00 H new ATOM 0 HG21 THR A 12 5.263 -2.705 4.435 1.00 0.00 H new ATOM 0 HG22 THR A 12 3.913 -2.362 3.328 1.00 0.00 H new ATOM 0 HG23 THR A 12 4.337 -4.045 3.718 1.00 0.00 H new ATOM 174 N THR A 13 3.341 -5.293 1.290 1.00 0.00 N ATOM 175 CA THR A 13 2.763 -6.673 1.291 1.00 0.00 C ATOM 176 C THR A 13 1.323 -6.621 0.690 1.00 0.00 C ATOM 177 O THR A 13 0.316 -6.744 1.396 1.00 0.00 O ATOM 178 CB THR A 13 2.926 -7.385 2.674 1.00 0.00 C ATOM 179 OG1 THR A 13 2.526 -8.746 2.550 1.00 0.00 O ATOM 180 CG2 THR A 13 2.191 -6.797 3.897 1.00 0.00 C ATOM 0 H THR A 13 2.673 -4.570 1.558 1.00 0.00 H new ATOM 0 HA THR A 13 3.331 -7.332 0.635 1.00 0.00 H new ATOM 0 HB THR A 13 3.984 -7.238 2.894 1.00 0.00 H new ATOM 0 HG1 THR A 13 2.628 -9.197 3.414 1.00 0.00 H new ATOM 0 HG21 THR A 13 2.406 -7.404 4.777 1.00 0.00 H new ATOM 0 HG22 THR A 13 2.530 -5.776 4.069 1.00 0.00 H new ATOM 0 HG23 THR A 13 1.117 -6.796 3.710 1.00 0.00 H new ATOM 188 N ALA A 14 1.238 -6.448 -0.645 1.00 0.00 N ATOM 189 CA ALA A 14 -0.048 -6.349 -1.374 1.00 0.00 C ATOM 190 C ALA A 14 -0.553 -7.739 -1.822 1.00 0.00 C ATOM 191 O ALA A 14 -0.353 -8.225 -2.936 1.00 0.00 O ATOM 192 CB ALA A 14 0.171 -5.366 -2.540 1.00 0.00 C ATOM 193 OXT ALA A 14 -1.254 -8.375 -0.828 1.00 0.00 O ATOM 0 H ALA A 14 2.056 -6.373 -1.249 1.00 0.00 H new ATOM 0 HA ALA A 14 -0.841 -5.968 -0.730 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -0.754 -5.262 -3.107 1.00 0.00 H new ATOM 0 HB2 ALA A 14 0.466 -4.394 -2.146 1.00 0.00 H new ATOM 0 HB3 ALA A 14 0.956 -5.746 -3.194 1.00 0.00 H new TER 200 ALA A 14