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 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 100:sc= 0.0804 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 9.496 6.112 -1.698 1.00 0.00 C HETATM 2 O ACE A 1 10.187 5.210 -2.180 1.00 0.00 O HETATM 3 CH3 ACE A 1 9.099 7.314 -2.548 1.00 0.00 C HETATM 0 H1 ACE A 1 8.012 7.373 -2.610 1.00 0.00 H new HETATM 0 H2 ACE A 1 9.486 8.225 -2.093 1.00 0.00 H new HETATM 0 H3 ACE A 1 9.514 7.204 -3.550 1.00 0.00 H new ATOM 7 N ILE A 2 9.069 6.139 -0.430 1.00 0.00 N ATOM 8 CA ILE A 2 9.351 5.067 0.557 1.00 0.00 C ATOM 9 C ILE A 2 8.058 4.872 1.407 1.00 0.00 C ATOM 10 O ILE A 2 7.609 5.803 2.084 1.00 0.00 O ATOM 11 CB ILE A 2 10.660 5.308 1.410 1.00 0.00 C ATOM 12 CG1 ILE A 2 10.799 6.594 2.293 1.00 0.00 C ATOM 13 CG2 ILE A 2 11.938 5.118 0.556 1.00 0.00 C ATOM 14 CD1 ILE A 2 10.306 6.465 3.746 1.00 0.00 C ATOM 0 H ILE A 2 8.514 6.905 -0.049 1.00 0.00 H new ATOM 0 HA ILE A 2 9.588 4.139 0.037 1.00 0.00 H new ATOM 0 HB ILE A 2 10.537 4.529 2.162 1.00 0.00 H new ATOM 0 HG12 ILE A 2 11.848 6.889 2.310 1.00 0.00 H new ATOM 0 HG13 ILE A 2 10.248 7.403 1.813 1.00 0.00 H new ATOM 0 HG21 ILE A 2 12.818 5.292 1.175 1.00 0.00 H new ATOM 0 HG22 ILE A 2 11.965 4.102 0.163 1.00 0.00 H new ATOM 0 HG23 ILE A 2 11.931 5.827 -0.272 1.00 0.00 H new ATOM 0 HD11 ILE A 2 10.450 7.413 4.264 1.00 0.00 H new ATOM 0 HD12 ILE A 2 9.247 6.206 3.749 1.00 0.00 H new ATOM 0 HD13 ILE A 2 10.872 5.684 4.254 1.00 0.00 H new ATOM 26 N TRP A 3 7.433 3.674 1.354 1.00 0.00 N ATOM 27 CA TRP A 3 6.203 3.375 2.154 1.00 0.00 C ATOM 28 C TRP A 3 6.417 3.167 3.688 1.00 0.00 C ATOM 29 O TRP A 3 5.551 3.545 4.483 1.00 0.00 O ATOM 30 CB TRP A 3 5.396 2.189 1.547 1.00 0.00 C ATOM 31 CG TRP A 3 4.797 2.387 0.146 1.00 0.00 C ATOM 32 CD1 TRP A 3 4.999 1.534 -0.960 1.00 0.00 C ATOM 33 CD2 TRP A 3 3.831 3.291 -0.259 1.00 0.00 C ATOM 34 NE1 TRP A 3 4.177 1.883 -2.049 1.00 0.00 N ATOM 35 CE2 TRP A 3 3.446 2.964 -1.585 1.00 0.00 C ATOM 36 CE3 TRP A 3 3.169 4.328 0.440 1.00 0.00 C ATOM 37 CZ2 TRP A 3 2.378 3.659 -2.205 1.00 0.00 C ATOM 38 CZ3 TRP A 3 2.145 5.023 -0.201 1.00 0.00 C ATOM 39 CH2 TRP A 3 1.747 4.686 -1.500 1.00 0.00 C ATOM 0 H TRP A 3 7.750 2.898 0.773 1.00 0.00 H new ATOM 0 HA TRP A 3 5.621 4.293 2.078 1.00 0.00 H new ATOM 0 HB2 TRP A 3 6.050 1.318 1.514 1.00 0.00 H new ATOM 0 HB3 TRP A 3 4.582 1.950 2.231 1.00 0.00 H new ATOM 0 HD1 TRP A 3 5.700 0.712 -0.970 1.00 0.00 H new ATOM 0 HE1 TRP A 3 4.131 1.442 -2.967 1.00 0.00 H new ATOM 0 HE3 TRP A 3 3.452 4.577 1.452 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 2.058 3.399 -3.203 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 1.651 5.834 0.313 1.00 0.00 H new ATOM 0 HH2 TRP A 3 0.938 5.230 -1.965 1.00 0.00 H new ATOM 50 N GLY A 4 7.542 2.550 4.082 1.00 0.00 N ATOM 51 CA GLY A 4 7.890 2.296 5.498 1.00 0.00 C ATOM 52 C GLY A 4 7.368 0.962 6.063 1.00 0.00 C ATOM 53 O GLY A 4 8.124 0.001 6.227 1.00 0.00 O ATOM 0 H GLY A 4 8.244 2.209 3.426 1.00 0.00 H new ATOM 0 HA2 GLY A 4 8.975 2.318 5.600 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.496 3.111 6.106 1.00 0.00 H new HETATM 57 N SET A 5 6.064 0.941 6.363 1.00 0.00 N HETATM 58 CA SET A 5 5.358 -0.235 6.942 1.00 0.00 C HETATM 59 CB SET A 5 4.848 -1.238 5.862 1.00 0.00 C HETATM 60 OG SET A 5 4.193 -0.847 4.889 1.00 0.00 O HETATM 61 NT SET A 5 3.157 1.105 7.351 1.00 0.00 N HETATM 62 C SET A 5 4.224 0.228 7.910 1.00 0.00 C HETATM 0 HA SET A 5 6.089 -0.795 7.525 1.00 0.00 H new HETATM 0 H SET A 5 2.311 0.866 6.834 1.00 0.00 H new ATOM 68 N SER A 6 5.142 -2.538 6.067 1.00 0.00 N ATOM 69 CA SER A 6 4.723 -3.632 5.148 1.00 0.00 C ATOM 70 C SER A 6 3.272 -4.119 5.454 1.00 0.00 C ATOM 71 O SER A 6 2.811 -4.083 6.602 1.00 0.00 O ATOM 72 CB SER A 6 5.761 -4.772 5.281 1.00 0.00 C ATOM 73 OG SER A 6 5.546 -5.782 4.300 1.00 0.00 O ATOM 0 HA SER A 6 4.697 -3.273 4.119 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.767 -4.366 5.174 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.698 -5.210 6.277 1.00 0.00 H new ATOM 0 HG SER A 6 6.217 -6.489 4.406 1.00 0.00 H new ATOM 79 N GLY A 7 2.562 -4.586 4.411 1.00 0.00 N ATOM 80 CA GLY A 7 1.159 -5.061 4.543 1.00 0.00 C ATOM 81 C GLY A 7 0.166 -4.027 3.979 1.00 0.00 C ATOM 82 O GLY A 7 -0.442 -4.258 2.931 1.00 0.00 O ATOM 0 H GLY A 7 2.932 -4.647 3.462 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.041 -6.008 4.015 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.934 -5.251 5.592 1.00 0.00 H new ATOM 86 N LYS A 8 0.007 -2.895 4.692 1.00 0.00 N ATOM 87 CA LYS A 8 -0.871 -1.781 4.274 1.00 0.00 C ATOM 88 C LYS A 8 -0.024 -0.875 3.336 1.00 0.00 C ATOM 89 O LYS A 8 0.765 -0.034 3.783 1.00 0.00 O ATOM 90 CB LYS A 8 -1.371 -1.043 5.544 1.00 0.00 C ATOM 91 CG LYS A 8 -2.418 0.060 5.263 1.00 0.00 C ATOM 92 CD LYS A 8 -2.766 0.921 6.493 1.00 0.00 C ATOM 93 CE LYS A 8 -1.692 1.971 6.842 1.00 0.00 C ATOM 94 NZ LYS A 8 -2.120 2.818 7.973 1.00 0.00 N ATOM 0 H LYS A 8 0.485 -2.726 5.577 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.758 -2.112 3.733 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.803 -1.773 6.229 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.516 -0.596 6.052 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.043 0.709 4.472 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.330 -0.405 4.888 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.713 1.430 6.312 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.914 0.267 7.352 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -0.758 1.469 7.093 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -1.494 2.596 5.971 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.378 3.515 8.185 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -2.999 3.314 7.722 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.285 2.223 8.810 1.00 0.00 H new ATOM 108 N LEU A 9 -0.212 -1.081 2.025 1.00 0.00 N ATOM 109 CA LEU A 9 0.515 -0.318 0.967 1.00 0.00 C ATOM 110 C LEU A 9 0.291 1.229 0.922 1.00 0.00 C ATOM 111 O LEU A 9 1.155 1.901 0.364 1.00 0.00 O ATOM 112 CB LEU A 9 0.327 -0.985 -0.433 1.00 0.00 C ATOM 113 CG LEU A 9 1.167 -2.266 -0.716 1.00 0.00 C ATOM 114 CD1 LEU A 9 0.639 -2.993 -1.967 1.00 0.00 C ATOM 115 CD2 LEU A 9 2.671 -1.963 -0.894 1.00 0.00 C ATOM 0 H LEU A 9 -0.864 -1.773 1.656 1.00 0.00 H new ATOM 0 HA LEU A 9 1.560 -0.390 1.269 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -0.727 -1.236 -0.551 1.00 0.00 H new ATOM 0 HB3 LEU A 9 0.566 -0.245 -1.197 1.00 0.00 H new ATOM 0 HG LEU A 9 1.059 -2.907 0.159 1.00 0.00 H new ATOM 0 HD11 LEU A 9 1.238 -3.885 -2.149 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -0.401 -3.280 -1.809 1.00 0.00 H new ATOM 0 HD13 LEU A 9 0.706 -2.329 -2.829 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.209 -2.891 -1.089 1.00 0.00 H new ATOM 0 HD22 LEU A 9 2.808 -1.281 -1.733 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.059 -1.503 0.014 1.00 0.00 H new ATOM 127 N ILE A 10 -0.799 1.806 1.477 1.00 0.00 N ATOM 128 CA ILE A 10 -1.025 3.284 1.496 1.00 0.00 C ATOM 129 C ILE A 10 -0.653 3.807 2.925 1.00 0.00 C ATOM 130 O ILE A 10 -1.532 4.133 3.729 1.00 0.00 O ATOM 131 CB ILE A 10 -2.453 3.641 0.938 1.00 0.00 C ATOM 132 CG1 ILE A 10 -2.723 5.168 0.786 1.00 0.00 C ATOM 133 CG2 ILE A 10 -3.645 2.998 1.696 1.00 0.00 C ATOM 134 CD1 ILE A 10 -1.778 5.922 -0.164 1.00 0.00 C ATOM 0 H ILE A 10 -1.545 1.273 1.923 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.372 3.823 0.810 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.408 3.190 -0.053 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.746 5.304 0.435 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.661 5.629 1.772 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -4.581 3.308 1.232 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -3.560 1.912 1.653 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -3.632 3.322 2.737 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -2.057 6.975 -0.194 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -0.752 5.828 0.193 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -1.854 5.498 -1.165 1.00 0.00 H new ATOM 146 N GLU A 11 0.665 3.889 3.220 1.00 0.00 N ATOM 147 CA GLU A 11 1.175 4.332 4.552 1.00 0.00 C ATOM 148 C GLU A 11 2.010 5.660 4.593 1.00 0.00 C ATOM 149 O GLU A 11 1.798 6.414 5.549 1.00 0.00 O ATOM 150 CB GLU A 11 1.920 3.136 5.223 1.00 0.00 C ATOM 151 CG GLU A 11 2.104 3.264 6.759 1.00 0.00 C ATOM 152 CD GLU A 11 3.258 2.446 7.357 1.00 0.00 C ATOM 153 OE1 GLU A 11 4.227 3.046 7.830 1.00 0.00 O ATOM 0 H GLU A 11 1.402 3.655 2.555 1.00 0.00 H new ATOM 0 HA GLU A 11 0.294 4.618 5.127 1.00 0.00 H new ATOM 0 HB2 GLU A 11 1.370 2.219 5.012 1.00 0.00 H new ATOM 0 HB3 GLU A 11 2.902 3.032 4.761 1.00 0.00 H new ATOM 0 HG2 GLU A 11 2.262 4.315 7.002 1.00 0.00 H new ATOM 0 HG3 GLU A 11 1.177 2.961 7.245 1.00 0.00 H new ATOM 160 N THR A 12 2.947 5.973 3.660 1.00 0.00 N ATOM 161 CA THR A 12 3.769 7.218 3.729 1.00 0.00 C ATOM 162 C THR A 12 3.849 7.889 2.321 1.00 0.00 C ATOM 163 O THR A 12 3.025 8.765 2.043 1.00 0.00 O ATOM 164 CB THR A 12 5.138 6.941 4.443 1.00 0.00 C ATOM 165 OG1 THR A 12 4.930 6.359 5.728 1.00 0.00 O ATOM 166 CG2 THR A 12 6.009 8.188 4.666 1.00 0.00 C ATOM 0 H THR A 12 3.154 5.385 2.853 1.00 0.00 H new ATOM 0 HA THR A 12 3.289 7.964 4.362 1.00 0.00 H new ATOM 0 HB THR A 12 5.660 6.271 3.760 1.00 0.00 H new ATOM 0 HG1 THR A 12 5.061 5.389 5.673 1.00 0.00 H new ATOM 0 HG21 THR A 12 6.935 7.901 5.165 1.00 0.00 H new ATOM 0 HG22 THR A 12 6.242 8.646 3.705 1.00 0.00 H new ATOM 0 HG23 THR A 12 5.469 8.903 5.287 1.00 0.00 H new ATOM 174 N THR A 13 4.802 7.498 1.444 1.00 0.00 N ATOM 175 CA THR A 13 4.979 8.120 0.096 1.00 0.00 C ATOM 176 C THR A 13 5.171 7.017 -0.992 1.00 0.00 C ATOM 177 O THR A 13 5.862 6.014 -0.781 1.00 0.00 O ATOM 178 CB THR A 13 6.184 9.118 0.141 1.00 0.00 C ATOM 179 OG1 THR A 13 6.024 10.056 1.203 1.00 0.00 O ATOM 180 CG2 THR A 13 6.377 9.963 -1.131 1.00 0.00 C ATOM 0 H THR A 13 5.468 6.751 1.641 1.00 0.00 H new ATOM 0 HA THR A 13 4.084 8.681 -0.174 1.00 0.00 H new ATOM 0 HB THR A 13 7.049 8.467 0.267 1.00 0.00 H new ATOM 0 HG1 THR A 13 6.788 10.670 1.215 1.00 0.00 H new ATOM 0 HG21 THR A 13 7.235 10.623 -1.003 1.00 0.00 H new ATOM 0 HG22 THR A 13 6.549 9.305 -1.983 1.00 0.00 H new ATOM 0 HG23 THR A 13 5.483 10.561 -1.310 1.00 0.00 H new ATOM 188 N ALA A 14 4.576 7.243 -2.182 1.00 0.00 N ATOM 189 CA ALA A 14 4.662 6.301 -3.328 1.00 0.00 C ATOM 190 C ALA A 14 6.002 6.386 -4.094 1.00 0.00 C ATOM 191 O ALA A 14 6.754 5.422 -4.229 1.00 0.00 O ATOM 192 CB ALA A 14 3.463 6.549 -4.264 1.00 0.00 C ATOM 193 OXT ALA A 14 6.260 7.639 -4.596 1.00 0.00 O ATOM 0 H ALA A 14 4.024 8.078 -2.379 1.00 0.00 H new ATOM 0 HA ALA A 14 4.625 5.286 -2.932 1.00 0.00 H new ATOM 0 HB1 ALA A 14 3.514 5.864 -5.110 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.535 6.383 -3.718 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.491 7.576 -4.627 1.00 0.00 H new TER 200 ALA A 14