USER MOD reduce.3.24.130724 H: found=0, std=0, add=96, 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 N : A 4 GLY C :(H bumps) USER MOD Single : A 6 SER OG : rot 16:sc= 1.18 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 6.739 10.668 6.832 1.00 0.00 C HETATM 2 O ACE A 1 7.210 10.044 5.878 1.00 0.00 O HETATM 3 CH3 ACE A 1 6.459 12.162 6.713 1.00 0.00 C HETATM 0 H1 ACE A 1 5.398 12.348 6.879 1.00 0.00 H new HETATM 0 H2 ACE A 1 7.042 12.702 7.459 1.00 0.00 H new HETATM 0 H3 ACE A 1 6.736 12.506 5.717 1.00 0.00 H new ATOM 7 N ILE A 2 6.444 10.120 8.020 1.00 0.00 N ATOM 8 CA ILE A 2 6.639 8.665 8.312 1.00 0.00 C ATOM 9 C ILE A 2 5.215 8.042 8.204 1.00 0.00 C ATOM 10 O ILE A 2 4.412 8.110 9.141 1.00 0.00 O ATOM 11 CB ILE A 2 7.385 8.402 9.672 1.00 0.00 C ATOM 12 CG1 ILE A 2 8.806 9.041 9.789 1.00 0.00 C ATOM 13 CG2 ILE A 2 7.473 6.894 10.030 1.00 0.00 C ATOM 14 CD1 ILE A 2 9.851 8.639 8.731 1.00 0.00 C ATOM 0 H ILE A 2 6.068 10.652 8.805 1.00 0.00 H new ATOM 0 HA ILE A 2 7.313 8.186 7.602 1.00 0.00 H new ATOM 0 HB ILE A 2 6.749 8.913 10.395 1.00 0.00 H new ATOM 0 HG12 ILE A 2 8.692 10.125 9.756 1.00 0.00 H new ATOM 0 HG13 ILE A 2 9.208 8.792 10.771 1.00 0.00 H new ATOM 0 HG21 ILE A 2 7.998 6.775 10.978 1.00 0.00 H new ATOM 0 HG22 ILE A 2 6.468 6.482 10.118 1.00 0.00 H new ATOM 0 HG23 ILE A 2 8.015 6.365 9.246 1.00 0.00 H new ATOM 0 HD11 ILE A 2 10.790 9.155 8.932 1.00 0.00 H new ATOM 0 HD12 ILE A 2 10.014 7.562 8.771 1.00 0.00 H new ATOM 0 HD13 ILE A 2 9.490 8.915 7.740 1.00 0.00 H new ATOM 26 N TRP A 3 4.936 7.426 7.043 1.00 0.00 N ATOM 27 CA TRP A 3 3.607 6.813 6.740 1.00 0.00 C ATOM 28 C TRP A 3 3.345 5.367 7.257 1.00 0.00 C ATOM 29 O TRP A 3 2.222 5.055 7.662 1.00 0.00 O ATOM 30 CB TRP A 3 3.263 6.960 5.227 1.00 0.00 C ATOM 31 CG TRP A 3 3.488 8.334 4.563 1.00 0.00 C ATOM 32 CD1 TRP A 3 4.337 8.569 3.461 1.00 0.00 C ATOM 33 CD2 TRP A 3 3.044 9.586 4.959 1.00 0.00 C ATOM 34 NE1 TRP A 3 4.434 9.938 3.155 1.00 0.00 N ATOM 35 CE2 TRP A 3 3.635 10.551 4.104 1.00 0.00 C ATOM 36 CE3 TRP A 3 2.203 9.994 6.026 1.00 0.00 C ATOM 37 CZ2 TRP A 3 3.376 11.929 4.303 1.00 0.00 C ATOM 38 CZ3 TRP A 3 1.957 11.356 6.198 1.00 0.00 C ATOM 39 CH2 TRP A 3 2.533 12.309 5.349 1.00 0.00 C ATOM 0 H TRP A 3 5.612 7.333 6.285 1.00 0.00 H new ATOM 0 HA TRP A 3 2.914 7.400 7.344 1.00 0.00 H new ATOM 0 HB2 TRP A 3 3.850 6.224 4.678 1.00 0.00 H new ATOM 0 HB3 TRP A 3 2.214 6.693 5.096 1.00 0.00 H new ATOM 0 HD1 TRP A 3 4.851 7.790 2.917 1.00 0.00 H new ATOM 0 HE1 TRP A 3 4.970 10.378 2.406 1.00 0.00 H new ATOM 0 HE3 TRP A 3 1.763 9.266 6.691 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 3.822 12.672 3.658 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 1.311 11.681 7.000 1.00 0.00 H new ATOM 0 HH2 TRP A 3 2.321 13.356 5.506 1.00 0.00 H new ATOM 50 N GLY A 4 4.363 4.501 7.221 1.00 0.00 N ATOM 51 CA GLY A 4 4.262 3.098 7.688 1.00 0.00 C ATOM 52 C GLY A 4 3.811 2.110 6.598 1.00 0.00 C ATOM 53 O GLY A 4 2.629 1.764 6.532 1.00 0.00 O ATOM 0 H GLY A 4 5.288 4.746 6.867 1.00 0.00 H new ATOM 0 HA2 GLY A 4 5.232 2.782 8.072 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.559 3.052 8.520 1.00 0.00 H new HETATM 57 N SET A 5 4.765 1.646 5.771 1.00 0.00 N HETATM 58 CA SET A 5 4.489 0.685 4.669 1.00 0.00 C HETATM 59 CB SET A 5 4.896 -0.743 5.152 1.00 0.00 C HETATM 60 OG SET A 5 6.083 -1.022 5.356 1.00 0.00 O HETATM 61 NT SET A 5 4.881 2.106 2.457 1.00 0.00 N HETATM 62 C SET A 5 5.327 1.044 3.395 1.00 0.00 C HETATM 0 HA SET A 5 3.430 0.728 4.414 1.00 0.00 H new HETATM 0 H SET A 5 5.413 1.708 1.683 1.00 0.00 H new ATOM 68 N SER A 6 3.902 -1.630 5.325 1.00 0.00 N ATOM 69 CA SER A 6 4.110 -3.042 5.783 1.00 0.00 C ATOM 70 C SER A 6 2.752 -3.787 5.650 1.00 0.00 C ATOM 71 O SER A 6 1.823 -3.506 6.417 1.00 0.00 O ATOM 72 CB SER A 6 4.621 -3.165 7.246 1.00 0.00 C ATOM 73 OG SER A 6 5.999 -2.828 7.352 1.00 0.00 O ATOM 0 HA SER A 6 4.888 -3.479 5.157 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.036 -2.511 7.892 1.00 0.00 H new ATOM 0 HB3 SER A 6 4.467 -4.184 7.601 1.00 0.00 H new ATOM 0 HG SER A 6 6.282 -2.350 6.544 1.00 0.00 H new ATOM 79 N GLY A 7 2.629 -4.740 4.696 1.00 0.00 N ATOM 80 CA GLY A 7 1.362 -5.494 4.471 1.00 0.00 C ATOM 81 C GLY A 7 0.364 -4.654 3.646 1.00 0.00 C ATOM 82 O GLY A 7 0.224 -4.828 2.432 1.00 0.00 O ATOM 0 H GLY A 7 3.387 -5.008 4.069 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.576 -6.427 3.950 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.916 -5.759 5.430 1.00 0.00 H new ATOM 86 N LYS A 8 -0.319 -3.742 4.356 1.00 0.00 N ATOM 87 CA LYS A 8 -1.264 -2.766 3.782 1.00 0.00 C ATOM 88 C LYS A 8 -0.366 -1.529 3.482 1.00 0.00 C ATOM 89 O LYS A 8 -0.050 -0.723 4.365 1.00 0.00 O ATOM 90 CB LYS A 8 -2.378 -2.506 4.831 1.00 0.00 C ATOM 91 CG LYS A 8 -3.554 -1.626 4.356 1.00 0.00 C ATOM 92 CD LYS A 8 -4.721 -2.385 3.685 1.00 0.00 C ATOM 93 CE LYS A 8 -4.497 -2.994 2.285 1.00 0.00 C ATOM 94 NZ LYS A 8 -4.197 -1.978 1.251 1.00 0.00 N ATOM 0 H LYS A 8 -0.229 -3.659 5.369 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.783 -3.078 2.876 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.776 -3.467 5.157 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.926 -2.036 5.704 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.945 -1.078 5.213 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.171 -0.887 3.652 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -5.019 -3.193 4.354 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -5.566 -1.700 3.617 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.675 -3.708 2.333 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -5.387 -3.551 1.991 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -4.057 -2.447 0.334 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -4.991 -1.310 1.180 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -3.332 -1.462 1.512 1.00 0.00 H new ATOM 108 N LEU A 9 0.062 -1.437 2.214 1.00 0.00 N ATOM 109 CA LEU A 9 0.973 -0.363 1.732 1.00 0.00 C ATOM 110 C LEU A 9 0.283 1.034 1.695 1.00 0.00 C ATOM 111 O LEU A 9 -0.482 1.348 0.777 1.00 0.00 O ATOM 112 CB LEU A 9 1.585 -0.739 0.348 1.00 0.00 C ATOM 113 CG LEU A 9 2.608 -1.915 0.275 1.00 0.00 C ATOM 114 CD1 LEU A 9 2.955 -2.225 -1.195 1.00 0.00 C ATOM 115 CD2 LEU A 9 3.904 -1.644 1.062 1.00 0.00 C ATOM 0 H LEU A 9 -0.208 -2.100 1.487 1.00 0.00 H new ATOM 0 HA LEU A 9 1.786 -0.282 2.453 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.761 -0.976 -0.324 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.075 0.150 -0.049 1.00 0.00 H new ATOM 0 HG LEU A 9 2.124 -2.773 0.741 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.670 -3.047 -1.235 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.049 -2.506 -1.731 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.392 -1.341 -1.660 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.572 -2.501 0.970 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.394 -0.757 0.661 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.664 -1.482 2.113 1.00 0.00 H new ATOM 127 N ILE A 10 0.572 1.846 2.727 1.00 0.00 N ATOM 128 CA ILE A 10 0.035 3.224 2.878 1.00 0.00 C ATOM 129 C ILE A 10 1.276 4.170 2.854 1.00 0.00 C ATOM 130 O ILE A 10 1.875 4.467 3.891 1.00 0.00 O ATOM 131 CB ILE A 10 -0.936 3.321 4.115 1.00 0.00 C ATOM 132 CG1 ILE A 10 -1.713 4.668 4.194 1.00 0.00 C ATOM 133 CG2 ILE A 10 -0.305 3.006 5.496 1.00 0.00 C ATOM 134 CD1 ILE A 10 -2.826 4.832 3.147 1.00 0.00 C ATOM 0 H ILE A 10 1.189 1.569 3.490 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.621 3.539 2.066 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.639 2.515 3.905 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -2.152 4.761 5.188 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -1.004 5.488 4.081 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.063 3.104 6.273 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.084 1.988 5.494 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.508 3.705 5.692 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.311 5.799 3.280 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.396 4.776 2.147 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.562 4.037 3.271 1.00 0.00 H new ATOM 146 N GLU A 11 1.670 4.604 1.642 1.00 0.00 N ATOM 147 CA GLU A 11 2.840 5.505 1.423 1.00 0.00 C ATOM 148 C GLU A 11 2.408 6.843 0.719 1.00 0.00 C ATOM 149 O GLU A 11 2.998 7.246 -0.288 1.00 0.00 O ATOM 150 CB GLU A 11 3.931 4.669 0.670 1.00 0.00 C ATOM 151 CG GLU A 11 5.209 4.360 1.482 1.00 0.00 C ATOM 152 CD GLU A 11 5.099 3.414 2.697 1.00 0.00 C ATOM 153 OE1 GLU A 11 5.287 3.873 3.826 1.00 0.00 O ATOM 0 H GLU A 11 1.192 4.345 0.779 1.00 0.00 H new ATOM 0 HA GLU A 11 3.275 5.849 2.361 1.00 0.00 H new ATOM 0 HB2 GLU A 11 3.486 3.726 0.352 1.00 0.00 H new ATOM 0 HB3 GLU A 11 4.217 5.207 -0.234 1.00 0.00 H new ATOM 0 HG2 GLU A 11 5.943 3.935 0.797 1.00 0.00 H new ATOM 0 HG3 GLU A 11 5.614 5.308 1.836 1.00 0.00 H new ATOM 160 N THR A 12 1.398 7.556 1.268 1.00 0.00 N ATOM 161 CA THR A 12 0.883 8.841 0.706 1.00 0.00 C ATOM 162 C THR A 12 0.450 9.729 1.913 1.00 0.00 C ATOM 163 O THR A 12 1.149 10.697 2.221 1.00 0.00 O ATOM 164 CB THR A 12 -0.213 8.620 -0.391 1.00 0.00 C ATOM 165 OG1 THR A 12 0.298 7.825 -1.455 1.00 0.00 O ATOM 166 CG2 THR A 12 -0.736 9.919 -1.030 1.00 0.00 C ATOM 0 H THR A 12 0.911 7.262 2.115 1.00 0.00 H new ATOM 0 HA THR A 12 1.659 9.371 0.154 1.00 0.00 H new ATOM 0 HB THR A 12 -1.033 8.134 0.137 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.400 7.695 -2.131 1.00 0.00 H new ATOM 0 HG21 THR A 12 -1.491 9.678 -1.778 1.00 0.00 H new ATOM 0 HG22 THR A 12 -1.177 10.551 -0.260 1.00 0.00 H new ATOM 0 HG23 THR A 12 0.090 10.449 -1.505 1.00 0.00 H new ATOM 174 N THR A 13 -0.692 9.430 2.572 1.00 0.00 N ATOM 175 CA THR A 13 -1.183 10.199 3.744 1.00 0.00 C ATOM 176 C THR A 13 -1.827 9.149 4.696 1.00 0.00 C ATOM 177 O THR A 13 -2.953 8.693 4.464 1.00 0.00 O ATOM 178 CB THR A 13 -2.156 11.344 3.322 1.00 0.00 C ATOM 179 OG1 THR A 13 -1.527 12.216 2.385 1.00 0.00 O ATOM 180 CG2 THR A 13 -2.624 12.221 4.494 1.00 0.00 C ATOM 0 H THR A 13 -1.299 8.653 2.310 1.00 0.00 H new ATOM 0 HA THR A 13 -0.376 10.723 4.256 1.00 0.00 H new ATOM 0 HB THR A 13 -3.020 10.834 2.895 1.00 0.00 H new ATOM 0 HG1 THR A 13 -2.151 12.927 2.130 1.00 0.00 H new ATOM 0 HG21 THR A 13 -3.297 12.994 4.124 1.00 0.00 H new ATOM 0 HG22 THR A 13 -3.147 11.604 5.224 1.00 0.00 H new ATOM 0 HG23 THR A 13 -1.760 12.688 4.967 1.00 0.00 H new ATOM 188 N ALA A 14 -1.098 8.768 5.762 1.00 0.00 N ATOM 189 CA ALA A 14 -1.573 7.777 6.758 1.00 0.00 C ATOM 190 C ALA A 14 -2.182 8.498 7.979 1.00 0.00 C ATOM 191 O ALA A 14 -1.538 9.201 8.759 1.00 0.00 O ATOM 192 CB ALA A 14 -0.397 6.871 7.160 1.00 0.00 C ATOM 193 OXT ALA A 14 -3.529 8.273 8.093 1.00 0.00 O ATOM 0 H ALA A 14 -0.167 9.134 5.960 1.00 0.00 H new ATOM 0 HA ALA A 14 -2.357 7.156 6.325 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -0.736 6.138 7.892 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -0.018 6.354 6.278 1.00 0.00 H new ATOM 0 HB3 ALA A 14 0.398 7.478 7.594 1.00 0.00 H new TER 200 ALA A 14