USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 99 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 ASP CG :(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 5 ASP CG :(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 71:sc= 0.243 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 -10.261 0.031 -7.058 1.00 0.00 C HETATM 2 O ACE A 1 -11.241 -0.697 -7.229 1.00 0.00 O HETATM 3 CH3 ACE A 1 -10.422 1.547 -7.015 1.00 0.00 C HETATM 0 H1 ACE A 1 -10.080 1.922 -6.050 1.00 0.00 H new HETATM 0 H2 ACE A 1 -9.830 1.999 -7.811 1.00 0.00 H new HETATM 0 H3 ACE A 1 -11.472 1.805 -7.153 1.00 0.00 H new ATOM 7 N ILE A 2 -9.007 -0.416 -6.905 1.00 0.00 N ATOM 8 CA ILE A 2 -8.642 -1.869 -6.916 1.00 0.00 C ATOM 9 C ILE A 2 -7.801 -2.277 -5.663 1.00 0.00 C ATOM 10 O ILE A 2 -8.184 -3.224 -4.969 1.00 0.00 O ATOM 11 CB ILE A 2 -8.028 -2.374 -8.276 1.00 0.00 C ATOM 12 CG1 ILE A 2 -6.793 -1.577 -8.799 1.00 0.00 C ATOM 13 CG2 ILE A 2 -9.117 -2.491 -9.373 1.00 0.00 C ATOM 14 CD1 ILE A 2 -5.943 -2.296 -9.860 1.00 0.00 C ATOM 0 H ILE A 2 -8.208 0.204 -6.770 1.00 0.00 H new ATOM 0 HA ILE A 2 -9.588 -2.406 -6.841 1.00 0.00 H new ATOM 0 HB ILE A 2 -7.635 -3.363 -8.041 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -7.142 -0.633 -9.217 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -6.154 -1.333 -7.950 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -8.663 -2.842 -10.300 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -9.882 -3.199 -9.053 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -9.573 -1.515 -9.539 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -5.111 -1.656 -10.155 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -5.555 -3.227 -9.446 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -6.559 -2.516 -10.732 1.00 0.00 H new ATOM 26 N TRP A 3 -6.679 -1.589 -5.365 1.00 0.00 N ATOM 27 CA TRP A 3 -5.804 -1.913 -4.201 1.00 0.00 C ATOM 28 C TRP A 3 -6.279 -1.282 -2.857 1.00 0.00 C ATOM 29 O TRP A 3 -6.523 -2.020 -1.898 1.00 0.00 O ATOM 30 CB TRP A 3 -4.321 -1.542 -4.506 1.00 0.00 C ATOM 31 CG TRP A 3 -3.658 -2.316 -5.650 1.00 0.00 C ATOM 32 CD1 TRP A 3 -3.389 -3.695 -5.638 1.00 0.00 C ATOM 33 CD2 TRP A 3 -3.184 -1.853 -6.864 1.00 0.00 C ATOM 34 NE1 TRP A 3 -2.754 -4.118 -6.820 1.00 0.00 N ATOM 35 CE2 TRP A 3 -2.637 -2.956 -7.567 1.00 0.00 C ATOM 36 CE3 TRP A 3 -3.167 -0.555 -7.437 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -2.062 -2.767 -8.847 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -2.596 -0.395 -8.700 1.00 0.00 C ATOM 39 CH2 TRP A 3 -2.051 -1.483 -9.394 1.00 0.00 C ATOM 0 H TRP A 3 -6.349 -0.797 -5.916 1.00 0.00 H new ATOM 0 HA TRP A 3 -5.879 -2.991 -4.058 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -4.273 -0.478 -4.738 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -3.734 -1.697 -3.600 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -3.640 -4.352 -4.819 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -2.451 -5.059 -7.069 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -3.586 0.289 -6.908 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -1.640 -3.600 -9.389 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -2.574 0.586 -9.151 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -1.615 -1.325 -10.369 1.00 0.00 H new ATOM 50 N GLY A 4 -6.391 0.059 -2.785 1.00 0.00 N ATOM 51 CA GLY A 4 -6.805 0.769 -1.550 1.00 0.00 C ATOM 52 C GLY A 4 -5.566 1.254 -0.775 1.00 0.00 C ATOM 53 O GLY A 4 -5.123 2.391 -0.964 1.00 0.00 O ATOM 0 H GLY A 4 -6.200 0.679 -3.572 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -7.439 1.618 -1.805 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -7.399 0.105 -0.922 1.00 0.00 H new ATOM 57 N ASP A 5 -5.029 0.385 0.100 1.00 0.00 N ATOM 58 CA ASP A 5 -3.810 0.680 0.904 1.00 0.00 C ATOM 59 C ASP A 5 -3.011 -0.652 1.167 1.00 0.00 C ATOM 60 O ASP A 5 -3.573 -1.753 1.111 1.00 0.00 O ATOM 61 CB ASP A 5 -4.196 1.436 2.217 1.00 0.00 C ATOM 62 CG ASP A 5 -3.006 2.011 3.013 1.00 0.00 C ATOM 63 OD1 ASP A 5 -2.617 1.448 4.040 1.00 0.00 O ATOM 0 H ASP A 5 -5.420 -0.541 0.276 1.00 0.00 H new ATOM 0 HA ASP A 5 -3.148 1.345 0.350 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.872 2.252 1.963 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -4.749 0.753 2.862 1.00 0.00 H new ATOM 68 N SER A 6 -1.697 -0.568 1.485 1.00 0.00 N ATOM 69 CA SER A 6 -0.845 -1.761 1.756 1.00 0.00 C ATOM 70 C SER A 6 -1.092 -2.436 3.144 1.00 0.00 C ATOM 71 O SER A 6 -1.333 -3.645 3.184 1.00 0.00 O ATOM 72 CB SER A 6 0.644 -1.380 1.572 1.00 0.00 C ATOM 73 OG SER A 6 0.905 -0.889 0.260 1.00 0.00 O ATOM 0 H SER A 6 -1.197 0.318 1.562 1.00 0.00 H new ATOM 0 HA SER A 6 -1.132 -2.521 1.030 1.00 0.00 H new ATOM 0 HB2 SER A 6 0.919 -0.622 2.305 1.00 0.00 H new ATOM 0 HB3 SER A 6 1.269 -2.252 1.765 1.00 0.00 H new ATOM 0 HG SER A 6 0.498 -0.004 0.155 1.00 0.00 H new ATOM 79 N GLY A 7 -1.022 -1.681 4.262 1.00 0.00 N ATOM 80 CA GLY A 7 -1.233 -2.226 5.626 1.00 0.00 C ATOM 81 C GLY A 7 0.045 -2.742 6.326 1.00 0.00 C ATOM 82 O GLY A 7 0.097 -3.908 6.724 1.00 0.00 O ATOM 0 H GLY A 7 -0.819 -0.682 4.248 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.681 -1.450 6.246 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.953 -3.043 5.568 1.00 0.00 H new ATOM 86 N LYS A 8 1.057 -1.867 6.480 1.00 0.00 N ATOM 87 CA LYS A 8 2.350 -2.203 7.136 1.00 0.00 C ATOM 88 C LYS A 8 3.015 -0.864 7.582 1.00 0.00 C ATOM 89 O LYS A 8 2.998 -0.552 8.776 1.00 0.00 O ATOM 90 CB LYS A 8 3.237 -3.133 6.247 1.00 0.00 C ATOM 91 CG LYS A 8 4.516 -3.657 6.938 1.00 0.00 C ATOM 92 CD LYS A 8 5.345 -4.588 6.031 1.00 0.00 C ATOM 93 CE LYS A 8 6.620 -5.102 6.725 1.00 0.00 C ATOM 94 NZ LYS A 8 7.388 -5.992 5.831 1.00 0.00 N ATOM 0 H LYS A 8 1.008 -0.902 6.154 1.00 0.00 H new ATOM 0 HA LYS A 8 2.195 -2.807 8.030 1.00 0.00 H new ATOM 0 HB2 LYS A 8 2.638 -3.985 5.926 1.00 0.00 H new ATOM 0 HB3 LYS A 8 3.523 -2.588 5.347 1.00 0.00 H new ATOM 0 HG2 LYS A 8 5.132 -2.811 7.243 1.00 0.00 H new ATOM 0 HG3 LYS A 8 4.240 -4.193 7.846 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.732 -5.437 5.729 1.00 0.00 H new ATOM 0 HD3 LYS A 8 5.620 -4.054 5.121 1.00 0.00 H new ATOM 0 HE2 LYS A 8 7.241 -4.258 7.024 1.00 0.00 H new ATOM 0 HE3 LYS A 8 6.352 -5.639 7.635 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 8.242 -6.325 6.322 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 6.801 -6.809 5.566 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 7.663 -5.470 4.974 1.00 0.00 H new ATOM 108 N LEU A 9 3.597 -0.092 6.639 1.00 0.00 N ATOM 109 CA LEU A 9 4.255 1.214 6.924 1.00 0.00 C ATOM 110 C LEU A 9 3.761 2.244 5.863 1.00 0.00 C ATOM 111 O LEU A 9 2.956 3.116 6.203 1.00 0.00 O ATOM 112 CB LEU A 9 5.809 1.088 7.017 1.00 0.00 C ATOM 113 CG LEU A 9 6.395 0.291 8.217 1.00 0.00 C ATOM 114 CD1 LEU A 9 7.903 0.044 8.019 1.00 0.00 C ATOM 115 CD2 LEU A 9 6.157 0.983 9.575 1.00 0.00 C ATOM 0 H LEU A 9 3.627 -0.353 5.653 1.00 0.00 H new ATOM 0 HA LEU A 9 3.967 1.575 7.912 1.00 0.00 H new ATOM 0 HB2 LEU A 9 6.164 0.621 6.098 1.00 0.00 H new ATOM 0 HB3 LEU A 9 6.227 2.094 7.046 1.00 0.00 H new ATOM 0 HG LEU A 9 5.863 -0.660 8.241 1.00 0.00 H new ATOM 0 HD11 LEU A 9 8.295 -0.515 8.869 1.00 0.00 H new ATOM 0 HD12 LEU A 9 8.061 -0.528 7.105 1.00 0.00 H new ATOM 0 HD13 LEU A 9 8.421 1.000 7.943 1.00 0.00 H new ATOM 0 HD21 LEU A 9 6.589 0.378 10.372 1.00 0.00 H new ATOM 0 HD22 LEU A 9 6.628 1.966 9.570 1.00 0.00 H new ATOM 0 HD23 LEU A 9 5.086 1.094 9.744 1.00 0.00 H new ATOM 127 N ILE A 10 4.219 2.146 4.594 1.00 0.00 N ATOM 128 CA ILE A 10 3.807 3.064 3.493 1.00 0.00 C ATOM 129 C ILE A 10 2.544 2.484 2.781 1.00 0.00 C ATOM 130 O ILE A 10 2.600 1.424 2.149 1.00 0.00 O ATOM 131 CB ILE A 10 5.014 3.398 2.538 1.00 0.00 C ATOM 132 CG1 ILE A 10 4.689 4.449 1.433 1.00 0.00 C ATOM 133 CG2 ILE A 10 5.686 2.169 1.870 1.00 0.00 C ATOM 134 CD1 ILE A 10 4.313 5.852 1.935 1.00 0.00 C ATOM 0 H ILE A 10 4.884 1.431 4.299 1.00 0.00 H new ATOM 0 HA ILE A 10 3.515 4.033 3.898 1.00 0.00 H new ATOM 0 HB ILE A 10 5.727 3.832 3.239 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.555 4.538 0.777 1.00 0.00 H new ATOM 0 HG13 ILE A 10 3.867 4.068 0.826 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.505 2.504 1.233 1.00 0.00 H new ATOM 0 HG22 ILE A 10 6.075 1.503 2.641 1.00 0.00 H new ATOM 0 HG23 ILE A 10 4.951 1.636 1.267 1.00 0.00 H new ATOM 0 HD11 ILE A 10 4.108 6.500 1.083 1.00 0.00 H new ATOM 0 HD12 ILE A 10 3.425 5.787 2.564 1.00 0.00 H new ATOM 0 HD13 ILE A 10 5.139 6.265 2.514 1.00 0.00 H new HETATM 146 N SET A 11 1.408 3.199 2.888 1.00 0.00 N HETATM 147 CA SET A 11 0.122 2.780 2.258 1.00 0.00 C HETATM 148 CB SET A 11 0.090 2.885 0.699 1.00 0.00 C HETATM 149 OG SET A 11 -0.379 1.940 0.059 1.00 0.00 O HETATM 150 NT SET A 11 -2.408 3.089 2.486 1.00 0.00 N HETATM 151 C SET A 11 -1.055 3.544 2.933 1.00 0.00 C HETATM 0 HA SET A 11 0.013 1.711 2.439 1.00 0.00 H new ATOM 157 N THR A 12 0.560 4.001 0.100 1.00 0.00 N ATOM 158 CA THR A 12 0.563 4.198 -1.381 1.00 0.00 C ATOM 159 C THR A 12 1.747 3.490 -2.133 1.00 0.00 C ATOM 160 O THR A 12 2.525 4.120 -2.856 1.00 0.00 O ATOM 161 CB THR A 12 0.370 5.720 -1.682 1.00 0.00 C ATOM 162 OG1 THR A 12 0.156 5.912 -3.077 1.00 0.00 O ATOM 163 CG2 THR A 12 1.504 6.670 -1.243 1.00 0.00 C ATOM 0 HA THR A 12 -0.286 3.669 -1.814 1.00 0.00 H new ATOM 0 HB THR A 12 -0.491 5.991 -1.071 1.00 0.00 H new ATOM 0 HG1 THR A 12 0.034 6.867 -3.261 1.00 0.00 H new ATOM 0 HG21 THR A 12 1.244 7.694 -1.510 1.00 0.00 H new ATOM 0 HG22 THR A 12 1.640 6.600 -0.164 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.430 6.388 -1.744 1.00 0.00 H new ATOM 171 N THR A 13 1.850 2.156 -1.973 1.00 0.00 N ATOM 172 CA THR A 13 2.898 1.323 -2.630 1.00 0.00 C ATOM 173 C THR A 13 2.235 -0.053 -2.953 1.00 0.00 C ATOM 174 O THR A 13 2.411 -1.032 -2.219 1.00 0.00 O ATOM 175 CB THR A 13 4.190 1.230 -1.753 1.00 0.00 C ATOM 176 OG1 THR A 13 4.686 2.530 -1.447 1.00 0.00 O ATOM 177 CG2 THR A 13 5.350 0.470 -2.419 1.00 0.00 C ATOM 0 H THR A 13 1.213 1.618 -1.386 1.00 0.00 H new ATOM 0 HA THR A 13 3.251 1.770 -3.559 1.00 0.00 H new ATOM 0 HB THR A 13 3.875 0.684 -0.864 1.00 0.00 H new ATOM 0 HG1 THR A 13 5.493 2.451 -0.897 1.00 0.00 H new ATOM 0 HG21 THR A 13 6.207 0.451 -1.746 1.00 0.00 H new ATOM 0 HG22 THR A 13 5.038 -0.551 -2.638 1.00 0.00 H new ATOM 0 HG23 THR A 13 5.628 0.971 -3.346 1.00 0.00 H new ATOM 185 N ALA A 14 1.464 -0.118 -4.058 1.00 0.00 N ATOM 186 CA ALA A 14 0.760 -1.355 -4.486 1.00 0.00 C ATOM 187 C ALA A 14 0.486 -1.323 -6.005 1.00 0.00 C ATOM 188 O ALA A 14 0.091 -0.331 -6.620 1.00 0.00 O ATOM 189 CB ALA A 14 -0.561 -1.524 -3.707 1.00 0.00 C ATOM 190 OXT ALA A 14 0.706 -2.540 -6.594 1.00 0.00 O ATOM 0 H ALA A 14 1.309 0.677 -4.678 1.00 0.00 H new ATOM 0 HA ALA A 14 1.402 -2.208 -4.267 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.062 -2.435 -4.034 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -0.348 -1.590 -2.640 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -1.207 -0.667 -3.896 1.00 0.00 H new TER 197 ALA A 14