USER MOD reduce.3.24.130724 H: found=0, std=0, add=97, 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 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 5.674 10.634 4.991 1.00 0.00 C HETATM 2 O ACE A 1 6.632 10.833 5.741 1.00 0.00 O HETATM 3 CH3 ACE A 1 5.270 11.680 3.958 1.00 0.00 C HETATM 0 H1 ACE A 1 5.334 11.249 2.959 1.00 0.00 H new HETATM 0 H2 ACE A 1 4.247 12.003 4.148 1.00 0.00 H new HETATM 0 H3 ACE A 1 5.940 12.537 4.027 1.00 0.00 H new ATOM 7 N ILE A 2 4.916 9.530 5.008 1.00 0.00 N ATOM 8 CA ILE A 2 5.146 8.382 5.936 1.00 0.00 C ATOM 9 C ILE A 2 5.671 7.223 5.044 1.00 0.00 C ATOM 10 O ILE A 2 4.942 6.747 4.169 1.00 0.00 O ATOM 11 CB ILE A 2 3.938 8.062 6.908 1.00 0.00 C ATOM 12 CG1 ILE A 2 2.707 7.221 6.426 1.00 0.00 C ATOM 13 CG2 ILE A 2 3.449 9.318 7.671 1.00 0.00 C ATOM 14 CD1 ILE A 2 2.901 5.694 6.443 1.00 0.00 C ATOM 0 H ILE A 2 4.121 9.394 4.383 1.00 0.00 H new ATOM 0 HA ILE A 2 5.898 8.615 6.690 1.00 0.00 H new ATOM 0 HB ILE A 2 4.447 7.346 7.553 1.00 0.00 H new ATOM 0 HG12 ILE A 2 1.851 7.468 7.055 1.00 0.00 H new ATOM 0 HG13 ILE A 2 2.455 7.527 5.410 1.00 0.00 H new ATOM 0 HG21 ILE A 2 2.620 9.047 8.324 1.00 0.00 H new ATOM 0 HG22 ILE A 2 4.266 9.721 8.270 1.00 0.00 H new ATOM 0 HG23 ILE A 2 3.117 10.071 6.957 1.00 0.00 H new ATOM 0 HD11 ILE A 2 1.991 5.208 6.092 1.00 0.00 H new ATOM 0 HD12 ILE A 2 3.731 5.425 5.790 1.00 0.00 H new ATOM 0 HD13 ILE A 2 3.118 5.366 7.460 1.00 0.00 H new ATOM 26 N TRP A 3 6.933 6.788 5.239 1.00 0.00 N ATOM 27 CA TRP A 3 7.549 5.700 4.406 1.00 0.00 C ATOM 28 C TRP A 3 7.817 4.326 5.106 1.00 0.00 C ATOM 29 O TRP A 3 8.460 3.459 4.505 1.00 0.00 O ATOM 30 CB TRP A 3 8.807 6.284 3.693 1.00 0.00 C ATOM 31 CG TRP A 3 8.544 7.530 2.819 1.00 0.00 C ATOM 32 CD1 TRP A 3 7.620 7.599 1.757 1.00 0.00 C ATOM 33 CD2 TRP A 3 8.939 8.837 3.048 1.00 0.00 C ATOM 34 NE1 TRP A 3 7.459 8.913 1.282 1.00 0.00 N ATOM 35 CE2 TRP A 3 8.279 9.667 2.106 1.00 0.00 C ATOM 36 CE3 TRP A 3 9.733 9.409 4.076 1.00 0.00 C ATOM 37 CZ2 TRP A 3 8.426 11.073 2.173 1.00 0.00 C ATOM 38 CZ3 TRP A 3 9.870 10.797 4.116 1.00 0.00 C ATOM 39 CH2 TRP A 3 9.229 11.616 3.178 1.00 0.00 C ATOM 0 H TRP A 3 7.553 7.162 5.958 1.00 0.00 H new ATOM 0 HA TRP A 3 6.791 5.405 3.680 1.00 0.00 H new ATOM 0 HB2 TRP A 3 9.549 6.540 4.450 1.00 0.00 H new ATOM 0 HB3 TRP A 3 9.245 5.506 3.068 1.00 0.00 H new ATOM 0 HD1 TRP A 3 7.097 6.744 1.355 1.00 0.00 H new ATOM 0 HE1 TRP A 3 6.875 9.236 0.511 1.00 0.00 H new ATOM 0 HE3 TRP A 3 10.220 8.784 4.810 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 7.927 11.713 1.461 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 10.481 11.248 4.884 1.00 0.00 H new ATOM 0 HH2 TRP A 3 9.358 12.687 3.233 1.00 0.00 H new ATOM 50 N GLY A 4 7.296 4.099 6.327 1.00 0.00 N ATOM 51 CA GLY A 4 7.449 2.825 7.065 1.00 0.00 C ATOM 52 C GLY A 4 6.099 2.083 7.100 1.00 0.00 C ATOM 53 O GLY A 4 5.338 2.235 8.059 1.00 0.00 O ATOM 0 H GLY A 4 6.753 4.798 6.835 1.00 0.00 H new ATOM 0 HA2 GLY A 4 8.205 2.203 6.585 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.795 3.020 8.080 1.00 0.00 H new HETATM 57 N SET A 5 5.822 1.286 6.053 1.00 0.00 N HETATM 58 CA SET A 5 4.548 0.524 5.920 1.00 0.00 C HETATM 59 CB SET A 5 4.809 -0.864 5.256 1.00 0.00 C HETATM 60 OG SET A 5 5.434 -0.948 4.194 1.00 0.00 O HETATM 61 NT SET A 5 3.646 1.745 3.778 1.00 0.00 N HETATM 62 C SET A 5 3.439 1.360 5.203 1.00 0.00 C HETATM 0 HA SET A 5 4.156 0.327 6.918 1.00 0.00 H new HETATM 0 H SET A 5 3.582 1.242 2.893 1.00 0.00 H new HETATM 0 H SET A 5 6.697 0.877 5.727 1.00 0.00 H new ATOM 68 N SER A 6 4.320 -1.948 5.894 1.00 0.00 N ATOM 69 CA SER A 6 4.479 -3.345 5.398 1.00 0.00 C ATOM 70 C SER A 6 3.102 -4.062 5.502 1.00 0.00 C ATOM 71 O SER A 6 2.470 -4.056 6.567 1.00 0.00 O ATOM 72 CB SER A 6 5.561 -4.084 6.220 1.00 0.00 C ATOM 73 OG SER A 6 6.848 -3.521 5.988 1.00 0.00 O ATOM 0 HA SER A 6 4.805 -3.343 4.358 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.320 -4.026 7.281 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.568 -5.141 5.952 1.00 0.00 H new ATOM 0 HG SER A 6 7.516 -4.003 6.519 1.00 0.00 H new ATOM 79 N GLY A 7 2.644 -4.694 4.403 1.00 0.00 N ATOM 80 CA GLY A 7 1.327 -5.387 4.369 1.00 0.00 C ATOM 81 C GLY A 7 0.261 -4.468 3.747 1.00 0.00 C ATOM 82 O GLY A 7 -0.102 -4.635 2.580 1.00 0.00 O ATOM 0 H GLY A 7 3.161 -4.743 3.525 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.407 -6.308 3.791 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.030 -5.670 5.379 1.00 0.00 H new ATOM 86 N LYS A 8 -0.231 -3.500 4.544 1.00 0.00 N ATOM 87 CA LYS A 8 -1.215 -2.486 4.093 1.00 0.00 C ATOM 88 C LYS A 8 -0.348 -1.301 3.570 1.00 0.00 C ATOM 89 O LYS A 8 0.083 -0.426 4.330 1.00 0.00 O ATOM 90 CB LYS A 8 -2.138 -2.132 5.287 1.00 0.00 C ATOM 91 CG LYS A 8 -3.290 -1.161 4.941 1.00 0.00 C ATOM 92 CD LYS A 8 -4.121 -0.706 6.157 1.00 0.00 C ATOM 93 CE LYS A 8 -5.028 -1.797 6.759 1.00 0.00 C ATOM 94 NZ LYS A 8 -5.832 -1.260 7.877 1.00 0.00 N ATOM 0 H LYS A 8 0.041 -3.395 5.522 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.886 -2.814 3.299 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.563 -3.053 5.686 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.533 -1.690 6.079 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.873 -0.281 4.450 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.953 -1.643 4.222 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.442 -0.349 6.931 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.741 0.140 5.861 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.689 -2.192 5.988 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -4.418 -2.628 7.112 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -6.434 -2.014 8.265 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -5.198 -0.905 8.621 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -6.430 -0.482 7.532 1.00 0.00 H new ATOM 108 N LEU A 9 -0.087 -1.322 2.253 1.00 0.00 N ATOM 109 CA LEU A 9 0.765 -0.308 1.577 1.00 0.00 C ATOM 110 C LEU A 9 0.001 1.014 1.273 1.00 0.00 C ATOM 111 O LEU A 9 -0.672 1.165 0.248 1.00 0.00 O ATOM 112 CB LEU A 9 1.434 -0.916 0.308 1.00 0.00 C ATOM 113 CG LEU A 9 2.520 -2.017 0.515 1.00 0.00 C ATOM 114 CD1 LEU A 9 2.924 -2.629 -0.839 1.00 0.00 C ATOM 115 CD2 LEU A 9 3.777 -1.501 1.245 1.00 0.00 C ATOM 0 H LEU A 9 -0.454 -2.035 1.623 1.00 0.00 H new ATOM 0 HA LEU A 9 1.558 -0.029 2.271 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.646 -1.336 -0.317 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.887 -0.100 -0.255 1.00 0.00 H new ATOM 0 HG LEU A 9 2.069 -2.777 1.152 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.682 -3.396 -0.680 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.049 -3.076 -1.312 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.327 -1.849 -1.485 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.493 -2.315 1.357 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.230 -0.697 0.665 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.498 -1.125 2.229 1.00 0.00 H new ATOM 127 N ILE A 10 0.135 1.961 2.212 1.00 0.00 N ATOM 128 CA ILE A 10 -0.467 3.318 2.143 1.00 0.00 C ATOM 129 C ILE A 10 0.658 4.261 2.679 1.00 0.00 C ATOM 130 O ILE A 10 0.625 4.707 3.831 1.00 0.00 O ATOM 131 CB ILE A 10 -1.874 3.374 2.850 1.00 0.00 C ATOM 132 CG1 ILE A 10 -2.562 4.767 2.786 1.00 0.00 C ATOM 133 CG2 ILE A 10 -1.907 2.859 4.315 1.00 0.00 C ATOM 134 CD1 ILE A 10 -2.889 5.262 1.370 1.00 0.00 C ATOM 0 H ILE A 10 0.676 1.810 3.064 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.744 3.646 1.141 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.446 2.670 2.246 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.486 4.727 3.363 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -1.915 5.498 3.270 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -2.921 2.941 4.707 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.591 1.816 4.341 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.232 3.458 4.926 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.366 6.240 1.428 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.969 5.340 0.791 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.564 4.557 0.885 1.00 0.00 H new ATOM 146 N GLU A 11 1.654 4.566 1.819 1.00 0.00 N ATOM 147 CA GLU A 11 2.826 5.400 2.202 1.00 0.00 C ATOM 148 C GLU A 11 2.656 6.912 1.826 1.00 0.00 C ATOM 149 O GLU A 11 3.404 7.433 0.992 1.00 0.00 O ATOM 150 CB GLU A 11 4.113 4.750 1.600 1.00 0.00 C ATOM 151 CG GLU A 11 4.451 3.266 1.929 1.00 0.00 C ATOM 152 CD GLU A 11 4.329 2.861 3.423 1.00 0.00 C ATOM 153 OE1 GLU A 11 4.865 3.589 4.260 1.00 0.00 O ATOM 0 H GLU A 11 1.674 4.248 0.850 1.00 0.00 H new ATOM 0 HA GLU A 11 2.915 5.414 3.288 1.00 0.00 H new ATOM 0 HB2 GLU A 11 4.045 4.836 0.516 1.00 0.00 H new ATOM 0 HB3 GLU A 11 4.962 5.356 1.916 1.00 0.00 H new ATOM 0 HG2 GLU A 11 3.793 2.625 1.343 1.00 0.00 H new ATOM 0 HG3 GLU A 11 5.470 3.063 1.599 1.00 0.00 H new ATOM 160 N THR A 12 1.682 7.625 2.439 1.00 0.00 N ATOM 161 CA THR A 12 1.439 9.073 2.163 1.00 0.00 C ATOM 162 C THR A 12 1.080 9.768 3.514 1.00 0.00 C ATOM 163 O THR A 12 1.961 10.390 4.113 1.00 0.00 O ATOM 164 CB THR A 12 0.428 9.277 0.984 1.00 0.00 C ATOM 165 OG1 THR A 12 0.909 8.637 -0.195 1.00 0.00 O ATOM 166 CG2 THR A 12 0.182 10.749 0.607 1.00 0.00 C ATOM 0 H THR A 12 1.047 7.226 3.130 1.00 0.00 H new ATOM 0 HA THR A 12 2.335 9.568 1.789 1.00 0.00 H new ATOM 0 HB THR A 12 -0.507 8.849 1.347 1.00 0.00 H new ATOM 0 HG1 THR A 12 0.268 8.770 -0.924 1.00 0.00 H new ATOM 0 HG21 THR A 12 -0.530 10.799 -0.217 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.221 11.283 1.468 1.00 0.00 H new ATOM 0 HG23 THR A 12 1.122 11.209 0.303 1.00 0.00 H new ATOM 174 N THR A 13 -0.180 9.670 3.989 1.00 0.00 N ATOM 175 CA THR A 13 -0.630 10.301 5.269 1.00 0.00 C ATOM 176 C THR A 13 -0.565 9.310 6.471 1.00 0.00 C ATOM 177 O THR A 13 0.155 9.589 7.433 1.00 0.00 O ATOM 178 CB THR A 13 -2.023 10.998 5.136 1.00 0.00 C ATOM 179 OG1 THR A 13 -3.007 10.110 4.611 1.00 0.00 O ATOM 180 CG2 THR A 13 -2.023 12.279 4.282 1.00 0.00 C ATOM 0 H THR A 13 -0.917 9.156 3.506 1.00 0.00 H new ATOM 0 HA THR A 13 0.083 11.096 5.489 1.00 0.00 H new ATOM 0 HB THR A 13 -2.268 11.287 6.158 1.00 0.00 H new ATOM 0 HG1 THR A 13 -3.866 10.577 4.543 1.00 0.00 H new ATOM 0 HG21 THR A 13 -3.031 12.692 4.246 1.00 0.00 H new ATOM 0 HG22 THR A 13 -1.346 13.011 4.723 1.00 0.00 H new ATOM 0 HG23 THR A 13 -1.692 12.042 3.271 1.00 0.00 H new ATOM 188 N ALA A 14 -1.313 8.187 6.436 1.00 0.00 N ATOM 189 CA ALA A 14 -1.324 7.183 7.529 1.00 0.00 C ATOM 190 C ALA A 14 -1.422 5.762 6.940 1.00 0.00 C ATOM 191 O ALA A 14 -0.526 4.926 7.060 1.00 0.00 O ATOM 192 CB ALA A 14 -2.458 7.487 8.531 1.00 0.00 C ATOM 193 OXT ALA A 14 -2.605 5.528 6.281 1.00 0.00 O ATOM 0 H ALA A 14 -1.924 7.949 5.655 1.00 0.00 H new ATOM 0 HA ALA A 14 -0.388 7.240 8.085 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.451 6.741 9.326 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.307 8.477 8.962 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.417 7.458 8.014 1.00 0.00 H new TER 200 ALA A 14