USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 99 hydrogens (9 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 BCX H2 : A 5 BCX N : A 4 GLY C :(H bumps) USER MOD NoAdj-H: A 5 BCX H : A 5 BCX 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 -0.755 1.549 7.488 1.00 0.00 C HETATM 2 O ACE A 1 -0.299 0.842 6.588 1.00 0.00 O HETATM 3 CH3 ACE A 1 0.119 2.610 8.151 1.00 0.00 C HETATM 0 H1 ACE A 1 -0.331 3.593 8.009 1.00 0.00 H new HETATM 0 H2 ACE A 1 0.202 2.399 9.217 1.00 0.00 H new HETATM 0 H3 ACE A 1 1.111 2.597 7.700 1.00 0.00 H new ATOM 7 N ILE A 2 -2.011 1.466 7.946 1.00 0.00 N ATOM 8 CA ILE A 2 -3.016 0.488 7.425 1.00 0.00 C ATOM 9 C ILE A 2 -3.979 1.172 6.399 1.00 0.00 C ATOM 10 O ILE A 2 -5.125 1.513 6.702 1.00 0.00 O ATOM 11 CB ILE A 2 -3.734 -0.306 8.584 1.00 0.00 C ATOM 12 CG1 ILE A 2 -4.155 0.460 9.881 1.00 0.00 C ATOM 13 CG2 ILE A 2 -2.889 -1.531 9.013 1.00 0.00 C ATOM 14 CD1 ILE A 2 -5.143 1.621 9.712 1.00 0.00 C ATOM 0 H ILE A 2 -2.373 2.067 8.686 1.00 0.00 H new ATOM 0 HA ILE A 2 -2.491 -0.285 6.863 1.00 0.00 H new ATOM 0 HB ILE A 2 -4.678 -0.567 8.105 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -4.593 -0.260 10.573 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -3.253 0.848 10.353 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -3.402 -2.065 9.813 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -2.755 -2.197 8.161 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -1.915 -1.195 9.368 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -5.352 2.066 10.685 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -4.710 2.374 9.054 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -6.071 1.249 9.277 1.00 0.00 H new ATOM 26 N TRP A 3 -3.497 1.341 5.153 1.00 0.00 N ATOM 27 CA TRP A 3 -4.253 1.976 4.045 1.00 0.00 C ATOM 28 C TRP A 3 -3.853 1.364 2.666 1.00 0.00 C ATOM 29 O TRP A 3 -3.344 2.067 1.789 1.00 0.00 O ATOM 30 CB TRP A 3 -4.176 3.537 4.126 1.00 0.00 C ATOM 31 CG TRP A 3 -2.804 4.222 4.316 1.00 0.00 C ATOM 32 CD1 TRP A 3 -2.187 4.433 5.570 1.00 0.00 C ATOM 33 CD2 TRP A 3 -1.941 4.788 3.386 1.00 0.00 C ATOM 34 NE1 TRP A 3 -0.954 5.097 5.450 1.00 0.00 N ATOM 35 CE2 TRP A 3 -0.823 5.311 4.090 1.00 0.00 C ATOM 36 CE3 TRP A 3 -2.019 4.919 1.975 1.00 0.00 C ATOM 37 CZ2 TRP A 3 0.223 5.956 3.387 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -0.968 5.547 1.305 1.00 0.00 C ATOM 39 CH2 TRP A 3 0.136 6.055 1.999 1.00 0.00 C ATOM 0 H TRP A 3 -2.562 1.039 4.880 1.00 0.00 H new ATOM 0 HA TRP A 3 -5.313 1.745 4.156 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -4.615 3.934 3.211 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -4.816 3.853 4.950 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -2.614 4.120 6.512 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -0.307 5.360 6.193 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -2.873 4.541 1.432 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 1.072 6.364 3.916 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -1.007 5.643 0.230 1.00 0.00 H new ATOM 0 HH2 TRP A 3 0.934 6.532 1.450 1.00 0.00 H new ATOM 50 N GLY A 4 -4.104 0.047 2.459 1.00 0.00 N ATOM 51 CA GLY A 4 -3.761 -0.662 1.194 1.00 0.00 C ATOM 52 C GLY A 4 -2.254 -0.621 0.850 1.00 0.00 C ATOM 53 O GLY A 4 -1.864 0.136 -0.042 1.00 0.00 O ATOM 0 H GLY A 4 -4.546 -0.552 3.156 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -4.079 -1.702 1.272 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -4.325 -0.217 0.374 1.00 0.00 H new HETATM 57 N BCX A 5 -1.441 -1.442 1.540 1.00 0.00 N HETATM 58 CC BCX A 5 0.628 -2.671 0.706 1.00 0.00 C HETATM 59 CA BCX A 5 0.030 -1.424 1.366 1.00 0.00 C HETATM 60 C BCX A 5 2.088 -2.449 0.221 1.00 0.00 C HETATM 61 O BCX A 5 2.409 -1.453 -0.432 1.00 0.00 O HETATM 62 CB BCX A 5 0.656 -1.111 2.750 1.00 0.00 C HETATM 63 SG BCX A 5 -0.266 0.146 3.666 1.00 0.00 S HETATM 0 HC2 BCX A 5 0.008 -2.962 -0.142 1.00 0.00 H new HETATM 0 HC1 BCX A 5 0.607 -3.499 1.415 1.00 0.00 H new HETATM 0 HBA BCX A 5 0.698 -2.026 3.340 1.00 0.00 H new HETATM 0 HB BCX A 5 1.683 -0.773 2.611 1.00 0.00 H new HETATM 0 HA BCX A 5 0.278 -0.646 0.644 1.00 0.00 H new ATOM 70 N SER A 6 2.903 -3.485 0.418 1.00 0.00 N ATOM 71 CA SER A 6 4.083 -3.746 -0.460 1.00 0.00 C ATOM 72 C SER A 6 3.605 -4.416 -1.782 1.00 0.00 C ATOM 73 O SER A 6 3.575 -5.645 -1.910 1.00 0.00 O ATOM 74 CB SER A 6 5.135 -4.559 0.330 1.00 0.00 C ATOM 75 OG SER A 6 6.297 -4.786 -0.462 1.00 0.00 O ATOM 0 H SER A 6 2.783 -4.164 1.170 1.00 0.00 H new ATOM 0 HA SER A 6 4.577 -2.820 -0.756 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.408 -4.023 1.239 1.00 0.00 H new ATOM 0 HB3 SER A 6 4.707 -5.513 0.639 1.00 0.00 H new ATOM 0 HG SER A 6 6.951 -5.300 0.056 1.00 0.00 H new ATOM 81 N GLY A 7 3.240 -3.564 -2.753 1.00 0.00 N ATOM 82 CA GLY A 7 2.693 -4.011 -4.058 1.00 0.00 C ATOM 83 C GLY A 7 1.557 -3.074 -4.529 1.00 0.00 C ATOM 84 O GLY A 7 1.558 -2.644 -5.684 1.00 0.00 O ATOM 0 H GLY A 7 3.312 -2.551 -2.664 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.488 -4.029 -4.803 1.00 0.00 H new ATOM 0 HA3 GLY A 7 2.316 -5.030 -3.969 1.00 0.00 H new ATOM 88 N LYS A 8 0.583 -2.784 -3.637 1.00 0.00 N ATOM 89 CA LYS A 8 -0.551 -1.874 -3.914 1.00 0.00 C ATOM 90 C LYS A 8 -0.055 -0.394 -3.927 1.00 0.00 C ATOM 91 O LYS A 8 -0.027 0.226 -4.994 1.00 0.00 O ATOM 92 CB LYS A 8 -1.663 -2.175 -2.864 1.00 0.00 C ATOM 93 CG LYS A 8 -3.029 -1.533 -3.192 1.00 0.00 C ATOM 94 CD LYS A 8 -4.167 -2.070 -2.303 1.00 0.00 C ATOM 95 CE LYS A 8 -5.482 -1.293 -2.488 1.00 0.00 C ATOM 96 NZ LYS A 8 -6.535 -1.822 -1.603 1.00 0.00 N ATOM 0 H LYS A 8 0.562 -3.179 -2.697 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.981 -2.037 -4.902 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.790 -3.255 -2.785 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.332 -1.821 -1.888 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.957 -0.452 -3.069 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.272 -1.720 -4.238 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.336 -3.122 -2.532 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.862 -2.017 -1.258 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.318 -0.237 -2.274 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -5.806 -1.361 -3.526 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -7.412 -1.282 -1.746 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -6.705 -2.824 -1.826 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -6.232 -1.734 -0.612 1.00 0.00 H new ATOM 109 N LEU A 9 0.354 0.146 -2.758 1.00 0.00 N ATOM 110 CA LEU A 9 0.838 1.536 -2.614 1.00 0.00 C ATOM 111 C LEU A 9 1.599 1.585 -1.262 1.00 0.00 C ATOM 112 O LEU A 9 0.967 1.522 -0.202 1.00 0.00 O ATOM 113 CB LEU A 9 -0.396 2.475 -2.646 1.00 0.00 C ATOM 114 CG LEU A 9 -0.160 4.002 -2.503 1.00 0.00 C ATOM 115 CD1 LEU A 9 0.719 4.589 -3.625 1.00 0.00 C ATOM 116 CD2 LEU A 9 -1.512 4.740 -2.459 1.00 0.00 C ATOM 0 H LEU A 9 0.357 -0.375 -1.881 1.00 0.00 H new ATOM 0 HA LEU A 9 1.508 1.857 -3.412 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -0.919 2.306 -3.587 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -1.070 2.166 -1.847 1.00 0.00 H new ATOM 0 HG LEU A 9 0.382 4.149 -1.569 1.00 0.00 H new ATOM 0 HD11 LEU A 9 0.845 5.660 -3.466 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.695 4.103 -3.615 1.00 0.00 H new ATOM 0 HD13 LEU A 9 0.240 4.419 -4.589 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -1.339 5.811 -2.359 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -2.062 4.546 -3.380 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.093 4.385 -1.608 1.00 0.00 H new ATOM 128 N ILE A 10 2.941 1.724 -1.291 1.00 0.00 N ATOM 129 CA ILE A 10 3.791 1.766 -0.057 1.00 0.00 C ATOM 130 C ILE A 10 3.314 2.802 1.016 1.00 0.00 C ATOM 131 O ILE A 10 2.998 3.953 0.692 1.00 0.00 O ATOM 132 CB ILE A 10 5.318 1.927 -0.372 1.00 0.00 C ATOM 133 CG1 ILE A 10 5.693 3.223 -1.155 1.00 0.00 C ATOM 134 CG2 ILE A 10 5.913 0.669 -1.053 1.00 0.00 C ATOM 135 CD1 ILE A 10 7.101 3.750 -0.851 1.00 0.00 C ATOM 0 H ILE A 10 3.473 1.811 -2.157 1.00 0.00 H new ATOM 0 HA ILE A 10 3.654 0.784 0.395 1.00 0.00 H new ATOM 0 HB ILE A 10 5.781 2.038 0.608 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.613 3.025 -2.224 1.00 0.00 H new ATOM 0 HG13 ILE A 10 4.966 4.001 -0.919 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.973 0.829 -1.251 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.793 -0.192 -0.395 1.00 0.00 H new ATOM 0 HG23 ILE A 10 5.392 0.483 -1.992 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.286 4.652 -1.434 1.00 0.00 H new ATOM 0 HD12 ILE A 10 7.181 3.982 0.211 1.00 0.00 H new ATOM 0 HD13 ILE A 10 7.838 2.991 -1.114 1.00 0.00 H new ATOM 147 N CYS A 11 3.258 2.357 2.284 1.00 0.00 N ATOM 148 CA CYS A 11 2.789 3.201 3.407 1.00 0.00 C ATOM 149 C CYS A 11 3.964 3.734 4.270 1.00 0.00 C ATOM 150 O CYS A 11 4.320 3.160 5.305 1.00 0.00 O ATOM 151 CB CYS A 11 1.745 2.402 4.210 1.00 0.00 C ATOM 152 SG CYS A 11 0.361 1.960 3.145 1.00 0.00 S ATOM 0 H CYS A 11 3.532 1.414 2.561 1.00 0.00 H new ATOM 0 HA CYS A 11 2.311 4.101 3.022 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.201 1.501 4.621 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.391 2.994 5.054 1.00 0.00 H new ATOM 157 N THR A 12 4.562 4.848 3.812 1.00 0.00 N ATOM 158 CA THR A 12 5.695 5.518 4.499 1.00 0.00 C ATOM 159 C THR A 12 5.814 6.970 3.964 1.00 0.00 C ATOM 160 O THR A 12 6.010 7.207 2.768 1.00 0.00 O ATOM 161 CB THR A 12 7.049 4.743 4.485 1.00 0.00 C ATOM 162 OG1 THR A 12 8.094 5.531 5.049 1.00 0.00 O ATOM 163 CG2 THR A 12 7.548 4.224 3.125 1.00 0.00 C ATOM 0 H THR A 12 4.276 5.316 2.952 1.00 0.00 H new ATOM 0 HA THR A 12 5.459 5.534 5.563 1.00 0.00 H new ATOM 0 HB THR A 12 6.814 3.860 5.079 1.00 0.00 H new ATOM 0 HG1 THR A 12 8.932 5.024 5.031 1.00 0.00 H new ATOM 0 HG21 THR A 12 8.497 3.706 3.259 1.00 0.00 H new ATOM 0 HG22 THR A 12 6.814 3.535 2.707 1.00 0.00 H new ATOM 0 HG23 THR A 12 7.686 5.064 2.444 1.00 0.00 H new ATOM 171 N THR A 13 5.724 7.926 4.902 1.00 0.00 N ATOM 172 CA THR A 13 5.817 9.386 4.592 1.00 0.00 C ATOM 173 C THR A 13 7.294 9.899 4.525 1.00 0.00 C ATOM 174 O THR A 13 7.657 10.507 3.514 1.00 0.00 O ATOM 175 CB THR A 13 4.878 10.212 5.529 1.00 0.00 C ATOM 176 OG1 THR A 13 3.575 9.639 5.508 1.00 0.00 O ATOM 177 CG2 THR A 13 4.722 11.690 5.131 1.00 0.00 C ATOM 0 H THR A 13 5.586 7.725 5.892 1.00 0.00 H new ATOM 0 HA THR A 13 5.445 9.545 3.580 1.00 0.00 H new ATOM 0 HB THR A 13 5.346 10.179 6.513 1.00 0.00 H new ATOM 0 HG1 THR A 13 2.982 10.153 6.096 1.00 0.00 H new ATOM 0 HG21 THR A 13 4.054 12.188 5.834 1.00 0.00 H new ATOM 0 HG22 THR A 13 5.697 12.177 5.150 1.00 0.00 H new ATOM 0 HG23 THR A 13 4.304 11.754 4.126 1.00 0.00 H new ATOM 185 N ALA A 14 8.128 9.683 5.568 1.00 0.00 N ATOM 186 CA ALA A 14 9.542 10.131 5.584 1.00 0.00 C ATOM 187 C ALA A 14 10.408 8.996 6.167 1.00 0.00 C ATOM 188 O ALA A 14 10.433 8.687 7.360 1.00 0.00 O ATOM 189 CB ALA A 14 9.670 11.438 6.390 1.00 0.00 C ATOM 190 OXT ALA A 14 11.143 8.356 5.203 1.00 0.00 O ATOM 0 H ALA A 14 7.843 9.196 6.418 1.00 0.00 H new ATOM 0 HA ALA A 14 9.892 10.346 4.574 1.00 0.00 H new ATOM 0 HB1 ALA A 14 10.711 11.761 6.397 1.00 0.00 H new ATOM 0 HB2 ALA A 14 9.054 12.211 5.930 1.00 0.00 H new ATOM 0 HB3 ALA A 14 9.336 11.269 7.414 1.00 0.00 H new TER 197 ALA A 14