USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=4 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+ -108:sc= 0.0313 (180deg=-0.193) USER MOD Single : A 12 THR OG1 : rot 36:sc= 0.109 USER MOD Single : A 13 THR OG1 : rot 35:sc= 0.045 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 2.155 1.273 8.407 1.00 0.00 C HETATM 2 O ACE A 1 2.509 0.276 7.773 1.00 0.00 O HETATM 3 CH3 ACE A 1 3.163 2.362 8.758 1.00 0.00 C HETATM 0 H1 ACE A 1 2.847 3.307 8.316 1.00 0.00 H new HETATM 0 H2 ACE A 1 3.220 2.469 9.841 1.00 0.00 H new HETATM 0 H3 ACE A 1 4.144 2.089 8.368 1.00 0.00 H new ATOM 7 N ILE A 2 0.900 1.484 8.833 1.00 0.00 N ATOM 8 CA ILE A 2 -0.222 0.532 8.571 1.00 0.00 C ATOM 9 C ILE A 2 -0.815 0.849 7.168 1.00 0.00 C ATOM 10 O ILE A 2 -1.225 1.982 6.894 1.00 0.00 O ATOM 11 CB ILE A 2 -1.283 0.465 9.729 1.00 0.00 C ATOM 12 CG1 ILE A 2 -1.993 1.800 10.127 1.00 0.00 C ATOM 13 CG2 ILE A 2 -0.707 -0.237 10.986 1.00 0.00 C ATOM 14 CD1 ILE A 2 -3.347 2.044 9.441 1.00 0.00 C ATOM 0 H ILE A 2 0.622 2.308 9.366 1.00 0.00 H new ATOM 0 HA ILE A 2 0.168 -0.486 8.558 1.00 0.00 H new ATOM 0 HB ILE A 2 -2.080 -0.132 9.287 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -2.143 1.807 11.207 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -1.329 2.632 9.892 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -1.467 -0.266 11.767 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -0.410 -1.254 10.731 1.00 0.00 H new ATOM 0 HG23 ILE A 2 0.161 0.315 11.345 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -3.761 2.993 9.780 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -3.207 2.075 8.360 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -4.034 1.237 9.695 1.00 0.00 H new ATOM 26 N TRP A 3 -0.829 -0.165 6.283 1.00 0.00 N ATOM 27 CA TRP A 3 -1.316 -0.016 4.889 1.00 0.00 C ATOM 28 C TRP A 3 -2.161 -1.257 4.499 1.00 0.00 C ATOM 29 O TRP A 3 -1.664 -2.389 4.502 1.00 0.00 O ATOM 30 CB TRP A 3 -0.125 0.144 3.896 1.00 0.00 C ATOM 31 CG TRP A 3 0.798 1.355 4.116 1.00 0.00 C ATOM 32 CD1 TRP A 3 0.388 2.697 4.262 1.00 0.00 C ATOM 33 CD2 TRP A 3 2.165 1.364 4.330 1.00 0.00 C ATOM 34 NE1 TRP A 3 1.464 3.547 4.563 1.00 0.00 N ATOM 35 CE2 TRP A 3 2.559 2.701 4.593 1.00 0.00 C ATOM 36 CE3 TRP A 3 3.122 0.316 4.360 1.00 0.00 C ATOM 37 CZ2 TRP A 3 3.912 3.001 4.875 1.00 0.00 C ATOM 38 CZ3 TRP A 3 4.451 0.637 4.637 1.00 0.00 C ATOM 39 CH2 TRP A 3 4.841 1.958 4.890 1.00 0.00 C ATOM 0 H TRP A 3 -0.507 -1.106 6.507 1.00 0.00 H new ATOM 0 HA TRP A 3 -1.932 0.882 4.832 1.00 0.00 H new ATOM 0 HB2 TRP A 3 0.482 -0.760 3.944 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -0.530 0.203 2.886 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -0.633 3.031 4.155 1.00 0.00 H new ATOM 0 HE1 TRP A 3 1.444 4.554 4.723 1.00 0.00 H new ATOM 0 HE3 TRP A 3 2.828 -0.706 4.173 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 4.221 4.016 5.075 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 5.193 -0.148 4.657 1.00 0.00 H new ATOM 0 HH2 TRP A 3 5.878 2.174 5.100 1.00 0.00 H new ATOM 50 N GLY A 4 -3.435 -1.025 4.142 1.00 0.00 N ATOM 51 CA GLY A 4 -4.361 -2.100 3.708 1.00 0.00 C ATOM 52 C GLY A 4 -4.136 -2.457 2.217 1.00 0.00 C ATOM 53 O GLY A 4 -4.830 -1.904 1.360 1.00 0.00 O ATOM 0 H GLY A 4 -3.856 -0.096 4.144 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -4.210 -2.986 4.325 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -5.392 -1.779 3.857 1.00 0.00 H new ATOM 57 N GLU A 5 -3.185 -3.371 1.906 1.00 0.00 N ATOM 58 CA GLU A 5 -2.868 -3.754 0.502 1.00 0.00 C ATOM 59 C GLU A 5 -3.953 -4.637 -0.177 1.00 0.00 C ATOM 60 O GLU A 5 -4.276 -5.731 0.297 1.00 0.00 O ATOM 61 CB GLU A 5 -1.459 -4.432 0.419 1.00 0.00 C ATOM 62 CG GLU A 5 -0.428 -3.681 -0.453 1.00 0.00 C ATOM 63 CD GLU A 5 0.115 -2.374 0.162 1.00 0.00 C ATOM 64 OE1 GLU A 5 -0.645 -1.422 0.369 1.00 0.00 O ATOM 0 H GLU A 5 -2.623 -3.858 2.605 1.00 0.00 H new ATOM 0 HA GLU A 5 -2.855 -2.823 -0.065 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -1.058 -4.529 1.428 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -1.580 -5.441 0.026 1.00 0.00 H new ATOM 0 HG2 GLU A 5 0.411 -4.347 -0.653 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -0.887 -3.450 -1.414 1.00 0.00 H new ATOM 71 N SER A 6 -4.492 -4.134 -1.302 1.00 0.00 N ATOM 72 CA SER A 6 -5.521 -4.839 -2.101 1.00 0.00 C ATOM 73 C SER A 6 -5.408 -4.304 -3.556 1.00 0.00 C ATOM 74 O SER A 6 -5.860 -3.192 -3.854 1.00 0.00 O ATOM 75 CB SER A 6 -6.933 -4.644 -1.495 1.00 0.00 C ATOM 76 OG SER A 6 -7.899 -5.399 -2.220 1.00 0.00 O ATOM 0 H SER A 6 -4.229 -3.227 -1.687 1.00 0.00 H new ATOM 0 HA SER A 6 -5.357 -5.917 -2.095 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.932 -4.953 -0.450 1.00 0.00 H new ATOM 0 HB3 SER A 6 -7.200 -3.587 -1.515 1.00 0.00 H new ATOM 0 HG SER A 6 -8.785 -5.265 -1.822 1.00 0.00 H new ATOM 82 N GLY A 7 -4.779 -5.092 -4.448 1.00 0.00 N ATOM 83 CA GLY A 7 -4.599 -4.703 -5.869 1.00 0.00 C ATOM 84 C GLY A 7 -3.193 -4.178 -6.218 1.00 0.00 C ATOM 85 O GLY A 7 -2.448 -4.853 -6.933 1.00 0.00 O ATOM 0 H GLY A 7 -4.385 -6.003 -4.214 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.817 -5.566 -6.498 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.331 -3.935 -6.117 1.00 0.00 H new ATOM 89 N LYS A 8 -2.841 -2.975 -5.723 1.00 0.00 N ATOM 90 CA LYS A 8 -1.521 -2.339 -5.994 1.00 0.00 C ATOM 91 C LYS A 8 -0.313 -3.052 -5.307 1.00 0.00 C ATOM 92 O LYS A 8 -0.333 -3.333 -4.104 1.00 0.00 O ATOM 93 CB LYS A 8 -1.575 -0.816 -5.684 1.00 0.00 C ATOM 94 CG LYS A 8 -1.786 -0.377 -4.213 1.00 0.00 C ATOM 95 CD LYS A 8 -1.839 1.160 -4.063 1.00 0.00 C ATOM 96 CE LYS A 8 -2.107 1.674 -2.635 1.00 0.00 C ATOM 97 NZ LYS A 8 -0.963 1.455 -1.726 1.00 0.00 N ATOM 0 H LYS A 8 -3.452 -2.415 -5.129 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.330 -2.464 -7.060 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.643 -0.371 -6.034 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.379 -0.383 -6.280 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.713 -0.809 -3.836 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.977 -0.772 -3.598 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -0.892 1.575 -4.409 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.616 1.546 -4.722 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.336 2.739 -2.674 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.987 1.173 -2.232 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.196 0.699 -1.051 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.127 1.180 -2.280 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -0.760 2.332 -1.206 1.00 0.00 H new ATOM 111 N LEU A 9 0.744 -3.311 -6.098 1.00 0.00 N ATOM 112 CA LEU A 9 1.990 -3.985 -5.624 1.00 0.00 C ATOM 113 C LEU A 9 3.038 -3.146 -4.813 1.00 0.00 C ATOM 114 O LEU A 9 4.060 -3.709 -4.411 1.00 0.00 O ATOM 115 CB LEU A 9 2.616 -4.793 -6.805 1.00 0.00 C ATOM 116 CG LEU A 9 3.253 -4.115 -8.057 1.00 0.00 C ATOM 117 CD1 LEU A 9 2.265 -3.326 -8.937 1.00 0.00 C ATOM 118 CD2 LEU A 9 4.509 -3.272 -7.764 1.00 0.00 C ATOM 0 H LEU A 9 0.769 -3.063 -7.087 1.00 0.00 H new ATOM 0 HA LEU A 9 1.655 -4.653 -4.831 1.00 0.00 H new ATOM 0 HB2 LEU A 9 3.389 -5.427 -6.370 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.833 -5.454 -7.176 1.00 0.00 H new ATOM 0 HG LEU A 9 3.577 -4.978 -8.639 1.00 0.00 H new ATOM 0 HD11 LEU A 9 2.798 -2.891 -9.782 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.489 -3.997 -9.304 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.808 -2.531 -8.348 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.882 -2.840 -8.693 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.256 -2.472 -7.068 1.00 0.00 H new ATOM 0 HD23 LEU A 9 5.279 -3.906 -7.324 1.00 0.00 H new ATOM 130 N ILE A 10 2.807 -1.839 -4.571 1.00 0.00 N ATOM 131 CA ILE A 10 3.720 -0.952 -3.806 1.00 0.00 C ATOM 132 C ILE A 10 2.824 -0.259 -2.726 1.00 0.00 C ATOM 133 O ILE A 10 1.942 0.542 -3.061 1.00 0.00 O ATOM 134 CB ILE A 10 4.567 0.002 -4.720 1.00 0.00 C ATOM 135 CG1 ILE A 10 5.671 0.781 -3.947 1.00 0.00 C ATOM 136 CG2 ILE A 10 3.751 0.993 -5.588 1.00 0.00 C ATOM 137 CD1 ILE A 10 6.698 -0.094 -3.205 1.00 0.00 C ATOM 0 H ILE A 10 1.971 -1.360 -4.904 1.00 0.00 H new ATOM 0 HA ILE A 10 4.514 -1.508 -3.307 1.00 0.00 H new ATOM 0 HB ILE A 10 5.039 -0.701 -5.406 1.00 0.00 H new ATOM 0 HG12 ILE A 10 6.204 1.419 -4.652 1.00 0.00 H new ATOM 0 HG13 ILE A 10 5.189 1.439 -3.224 1.00 0.00 H new ATOM 0 HG21 ILE A 10 4.432 1.604 -6.180 1.00 0.00 H new ATOM 0 HG22 ILE A 10 3.092 0.436 -6.254 1.00 0.00 H new ATOM 0 HG23 ILE A 10 3.155 1.637 -4.942 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.422 0.545 -2.700 1.00 0.00 H new ATOM 0 HD12 ILE A 10 6.185 -0.713 -2.469 1.00 0.00 H new ATOM 0 HD13 ILE A 10 7.215 -0.734 -3.920 1.00 0.00 H new HETATM 149 N SET A 11 3.053 -0.555 -1.432 1.00 0.00 N HETATM 150 CA SET A 11 2.247 0.006 -0.313 1.00 0.00 C HETATM 151 CB SET A 11 2.777 1.382 0.200 1.00 0.00 C HETATM 152 OG SET A 11 3.341 1.474 1.295 1.00 0.00 O HETATM 153 NT SET A 11 1.436 -2.319 0.404 1.00 0.00 N HETATM 154 C SET A 11 2.121 -1.065 0.814 1.00 0.00 C HETATM 0 HA SET A 11 1.249 0.233 -0.687 1.00 0.00 H new ATOM 160 N THR A 12 2.579 2.462 -0.588 1.00 0.00 N ATOM 161 CA THR A 12 3.006 3.840 -0.203 1.00 0.00 C ATOM 162 C THR A 12 1.952 4.487 0.758 1.00 0.00 C ATOM 163 O THR A 12 2.315 4.860 1.875 1.00 0.00 O ATOM 164 CB THR A 12 3.324 4.678 -1.481 1.00 0.00 C ATOM 165 OG1 THR A 12 4.291 4.007 -2.286 1.00 0.00 O ATOM 166 CG2 THR A 12 3.893 6.079 -1.194 1.00 0.00 C ATOM 0 HA THR A 12 3.935 3.807 0.366 1.00 0.00 H new ATOM 0 HB THR A 12 2.363 4.789 -1.983 1.00 0.00 H new ATOM 0 HG1 THR A 12 4.137 3.040 -2.244 1.00 0.00 H new ATOM 0 HG21 THR A 12 4.086 6.593 -2.136 1.00 0.00 H new ATOM 0 HG22 THR A 12 3.173 6.651 -0.609 1.00 0.00 H new ATOM 0 HG23 THR A 12 4.824 5.986 -0.634 1.00 0.00 H new ATOM 174 N THR A 13 0.680 4.628 0.325 1.00 0.00 N ATOM 175 CA THR A 13 -0.417 5.211 1.142 1.00 0.00 C ATOM 176 C THR A 13 -1.705 4.370 0.886 1.00 0.00 C ATOM 177 O THR A 13 -2.166 4.251 -0.256 1.00 0.00 O ATOM 178 CB THR A 13 -0.661 6.719 0.828 1.00 0.00 C ATOM 179 OG1 THR A 13 -0.803 6.956 -0.571 1.00 0.00 O ATOM 180 CG2 THR A 13 0.418 7.670 1.371 1.00 0.00 C ATOM 0 H THR A 13 0.380 4.340 -0.606 1.00 0.00 H new ATOM 0 HA THR A 13 -0.136 5.170 2.194 1.00 0.00 H new ATOM 0 HB THR A 13 -1.591 6.942 1.351 1.00 0.00 H new ATOM 0 HG1 THR A 13 -1.262 6.196 -0.987 1.00 0.00 H new ATOM 0 HG21 THR A 13 0.165 8.696 1.105 1.00 0.00 H new ATOM 0 HG22 THR A 13 0.471 7.579 2.456 1.00 0.00 H new ATOM 0 HG23 THR A 13 1.384 7.410 0.937 1.00 0.00 H new ATOM 188 N ALA A 14 -2.276 3.782 1.955 1.00 0.00 N ATOM 189 CA ALA A 14 -3.513 2.964 1.868 1.00 0.00 C ATOM 190 C ALA A 14 -4.244 3.035 3.225 1.00 0.00 C ATOM 191 O ALA A 14 -3.880 2.438 4.240 1.00 0.00 O ATOM 192 CB ALA A 14 -3.211 1.507 1.464 1.00 0.00 C ATOM 193 OXT ALA A 14 -5.348 3.846 3.177 1.00 0.00 O ATOM 0 H ALA A 14 -1.900 3.857 2.900 1.00 0.00 H new ATOM 0 HA ALA A 14 -4.155 3.367 1.085 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -4.142 0.943 1.412 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.724 1.493 0.489 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.553 1.053 2.205 1.00 0.00 H new TER 200 ALA A 14