USER MOD reduce.3.24.130724 H: found=0, std=0, add=94, 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 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 ASP CG :(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 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot -158:sc= 0.848 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 4.446 -6.438 -10.582 1.00 0.00 C HETATM 2 O ACE A 1 3.515 -5.675 -10.847 1.00 0.00 O HETATM 3 CH3 ACE A 1 5.608 -6.608 -11.555 1.00 0.00 C HETATM 0 H1 ACE A 1 6.538 -6.317 -11.066 1.00 0.00 H new HETATM 0 H2 ACE A 1 5.672 -7.651 -11.866 1.00 0.00 H new HETATM 0 H3 ACE A 1 5.446 -5.978 -12.429 1.00 0.00 H new ATOM 7 N ILE A 2 4.528 -7.161 -9.457 1.00 0.00 N ATOM 8 CA ILE A 2 3.485 -7.126 -8.387 1.00 0.00 C ATOM 9 C ILE A 2 3.957 -6.128 -7.280 1.00 0.00 C ATOM 10 O ILE A 2 5.108 -6.148 -6.829 1.00 0.00 O ATOM 11 CB ILE A 2 3.169 -8.555 -7.811 1.00 0.00 C ATOM 12 CG1 ILE A 2 2.903 -9.677 -8.865 1.00 0.00 C ATOM 13 CG2 ILE A 2 2.021 -8.557 -6.766 1.00 0.00 C ATOM 14 CD1 ILE A 2 1.729 -9.456 -9.836 1.00 0.00 C ATOM 0 H ILE A 2 5.307 -7.786 -9.250 1.00 0.00 H new ATOM 0 HA ILE A 2 2.542 -6.779 -8.810 1.00 0.00 H new ATOM 0 HB ILE A 2 4.111 -8.806 -7.323 1.00 0.00 H new ATOM 0 HG12 ILE A 2 3.810 -9.811 -9.454 1.00 0.00 H new ATOM 0 HG13 ILE A 2 2.730 -10.611 -8.330 1.00 0.00 H new ATOM 0 HG21 ILE A 2 1.855 -9.574 -6.410 1.00 0.00 H new ATOM 0 HG22 ILE A 2 2.293 -7.918 -5.926 1.00 0.00 H new ATOM 0 HG23 ILE A 2 1.108 -8.181 -7.228 1.00 0.00 H new ATOM 0 HD11 ILE A 2 1.653 -10.306 -10.514 1.00 0.00 H new ATOM 0 HD12 ILE A 2 0.802 -9.359 -9.270 1.00 0.00 H new ATOM 0 HD13 ILE A 2 1.900 -8.546 -10.412 1.00 0.00 H new ATOM 26 N TRP A 3 3.020 -5.277 -6.836 1.00 0.00 N ATOM 27 CA TRP A 3 3.271 -4.255 -5.781 1.00 0.00 C ATOM 28 C TRP A 3 3.169 -4.824 -4.331 1.00 0.00 C ATOM 29 O TRP A 3 2.506 -5.830 -4.058 1.00 0.00 O ATOM 30 CB TRP A 3 2.374 -2.999 -6.000 1.00 0.00 C ATOM 31 CG TRP A 3 0.850 -3.192 -5.940 1.00 0.00 C ATOM 32 CD1 TRP A 3 0.057 -3.524 -7.048 1.00 0.00 C ATOM 33 CD2 TRP A 3 -0.014 -3.148 -4.862 1.00 0.00 C ATOM 34 NE1 TRP A 3 -1.295 -3.698 -6.698 1.00 0.00 N ATOM 35 CE2 TRP A 3 -1.314 -3.469 -5.332 1.00 0.00 C ATOM 36 CE3 TRP A 3 0.212 -2.907 -3.486 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -2.394 -3.563 -4.421 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -0.864 -3.019 -2.606 1.00 0.00 C ATOM 39 CH2 TRP A 3 -2.148 -3.338 -3.065 1.00 0.00 C ATOM 0 H TRP A 3 2.064 -5.269 -7.191 1.00 0.00 H new ATOM 0 HA TRP A 3 4.310 -3.941 -5.884 1.00 0.00 H new ATOM 0 HB2 TRP A 3 2.648 -2.256 -5.251 1.00 0.00 H new ATOM 0 HB3 TRP A 3 2.621 -2.576 -6.974 1.00 0.00 H new ATOM 0 HD1 TRP A 3 0.439 -3.633 -8.052 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -2.077 -3.937 -7.307 1.00 0.00 H new ATOM 0 HE3 TRP A 3 1.195 -2.642 -3.126 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -3.388 -3.804 -4.768 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -0.704 -2.857 -1.550 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -2.962 -3.411 -2.358 1.00 0.00 H new ATOM 50 N GLY A 4 3.841 -4.116 -3.413 1.00 0.00 N ATOM 51 CA GLY A 4 3.880 -4.470 -1.974 1.00 0.00 C ATOM 52 C GLY A 4 3.012 -3.537 -1.105 1.00 0.00 C ATOM 53 O GLY A 4 3.051 -2.312 -1.264 1.00 0.00 O ATOM 0 H GLY A 4 4.377 -3.278 -3.641 1.00 0.00 H new ATOM 0 HA2 GLY A 4 3.539 -5.498 -1.848 1.00 0.00 H new ATOM 0 HA3 GLY A 4 4.911 -4.431 -1.623 1.00 0.00 H new HETATM 57 N SET A 5 2.254 -4.125 -0.161 1.00 0.00 N HETATM 58 CA SET A 5 1.363 -3.358 0.755 1.00 0.00 C HETATM 59 CB SET A 5 2.203 -2.724 1.908 1.00 0.00 C HETATM 60 OG SET A 5 2.631 -3.425 2.830 1.00 0.00 O HETATM 61 NT SET A 5 -0.898 -3.530 1.848 1.00 0.00 N HETATM 62 C SET A 5 0.227 -4.296 1.257 1.00 0.00 C HETATM 0 HA SET A 5 0.889 -2.527 0.233 1.00 0.00 H new HETATM 0 H SET A 5 -1.026 -3.211 2.808 1.00 0.00 H new ATOM 68 N SER A 6 2.450 -1.401 1.825 1.00 0.00 N ATOM 69 CA SER A 6 3.255 -0.658 2.827 1.00 0.00 C ATOM 70 C SER A 6 3.019 0.863 2.620 1.00 0.00 C ATOM 71 O SER A 6 3.090 1.383 1.499 1.00 0.00 O ATOM 72 CB SER A 6 4.766 -0.986 2.709 1.00 0.00 C ATOM 73 OG SER A 6 5.507 -0.367 3.757 1.00 0.00 O ATOM 0 HA SER A 6 2.939 -0.960 3.825 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.911 -2.066 2.745 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.141 -0.646 1.744 1.00 0.00 H new ATOM 0 HG SER A 6 6.457 -0.590 3.662 1.00 0.00 H new ATOM 79 N GLY A 7 2.767 1.570 3.728 1.00 0.00 N ATOM 80 CA GLY A 7 2.527 3.026 3.696 1.00 0.00 C ATOM 81 C GLY A 7 2.191 3.550 5.095 1.00 0.00 C ATOM 82 O GLY A 7 3.095 3.909 5.856 1.00 0.00 O ATOM 0 H GLY A 7 2.723 1.161 4.661 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.411 3.537 3.313 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.708 3.250 3.012 1.00 0.00 H new ATOM 86 N LYS A 8 0.886 3.609 5.411 1.00 0.00 N ATOM 87 CA LYS A 8 0.402 4.090 6.736 1.00 0.00 C ATOM 88 C LYS A 8 -1.009 3.489 7.004 1.00 0.00 C ATOM 89 O LYS A 8 -1.094 2.406 7.589 1.00 0.00 O ATOM 90 CB LYS A 8 0.547 5.642 6.882 1.00 0.00 C ATOM 91 CG LYS A 8 0.268 6.238 8.285 1.00 0.00 C ATOM 92 CD LYS A 8 1.171 5.759 9.445 1.00 0.00 C ATOM 93 CE LYS A 8 2.666 6.101 9.284 1.00 0.00 C ATOM 94 NZ LYS A 8 3.443 5.654 10.458 1.00 0.00 N ATOM 0 H LYS A 8 0.140 3.332 4.773 1.00 0.00 H new ATOM 0 HA LYS A 8 1.035 3.724 7.544 1.00 0.00 H new ATOM 0 HB2 LYS A 8 1.560 5.918 6.590 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.130 6.115 6.170 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.353 7.322 8.215 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.766 6.016 8.547 1.00 0.00 H new ATOM 0 HD2 LYS A 8 0.810 6.200 10.374 1.00 0.00 H new ATOM 0 HD3 LYS A 8 1.069 4.678 9.544 1.00 0.00 H new ATOM 0 HE2 LYS A 8 3.056 5.626 8.384 1.00 0.00 H new ATOM 0 HE3 LYS A 8 2.784 7.177 9.154 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 4.445 5.896 10.324 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 3.084 6.126 11.312 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 3.347 4.624 10.566 1.00 0.00 H new ATOM 108 N LEU A 9 -2.098 4.169 6.586 1.00 0.00 N ATOM 109 CA LEU A 9 -3.494 3.685 6.787 1.00 0.00 C ATOM 110 C LEU A 9 -4.030 2.787 5.621 1.00 0.00 C ATOM 111 O LEU A 9 -4.734 1.819 5.922 1.00 0.00 O ATOM 112 CB LEU A 9 -4.399 4.907 7.147 1.00 0.00 C ATOM 113 CG LEU A 9 -5.896 4.625 7.469 1.00 0.00 C ATOM 114 CD1 LEU A 9 -6.091 3.763 8.733 1.00 0.00 C ATOM 115 CD2 LEU A 9 -6.676 5.945 7.616 1.00 0.00 C ATOM 0 H LEU A 9 -2.042 5.065 6.102 1.00 0.00 H new ATOM 0 HA LEU A 9 -3.513 2.993 7.629 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -3.959 5.409 8.009 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -4.361 5.610 6.315 1.00 0.00 H new ATOM 0 HG LEU A 9 -6.287 4.055 6.626 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -7.156 3.602 8.903 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -5.596 2.801 8.598 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.659 4.275 9.593 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -7.720 5.728 7.841 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -6.245 6.534 8.426 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -6.615 6.509 6.685 1.00 0.00 H new ATOM 127 N ILE A 10 -3.740 3.081 4.330 1.00 0.00 N ATOM 128 CA ILE A 10 -4.221 2.264 3.176 1.00 0.00 C ATOM 129 C ILE A 10 -3.059 1.385 2.616 1.00 0.00 C ATOM 130 O ILE A 10 -1.895 1.801 2.564 1.00 0.00 O ATOM 131 CB ILE A 10 -4.904 3.129 2.055 1.00 0.00 C ATOM 132 CG1 ILE A 10 -3.993 4.207 1.389 1.00 0.00 C ATOM 133 CG2 ILE A 10 -6.243 3.739 2.542 1.00 0.00 C ATOM 134 CD1 ILE A 10 -4.462 4.675 0.003 1.00 0.00 C ATOM 0 H ILE A 10 -3.172 3.882 4.055 1.00 0.00 H new ATOM 0 HA ILE A 10 -5.004 1.602 3.547 1.00 0.00 H new ATOM 0 HB ILE A 10 -5.109 2.418 1.255 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.935 5.072 2.049 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.984 3.805 1.300 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -6.686 4.330 1.741 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -6.927 2.938 2.823 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -6.059 4.378 3.405 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.769 5.423 -0.382 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.492 3.824 -0.677 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -5.458 5.110 0.084 1.00 0.00 H new ATOM 146 N ASP A 11 -3.407 0.166 2.168 1.00 0.00 N ATOM 147 CA ASP A 11 -2.428 -0.790 1.580 1.00 0.00 C ATOM 148 C ASP A 11 -1.969 -0.421 0.128 1.00 0.00 C ATOM 149 O ASP A 11 -0.767 -0.497 -0.140 1.00 0.00 O ATOM 150 CB ASP A 11 -2.987 -2.237 1.725 1.00 0.00 C ATOM 151 CG ASP A 11 -2.069 -3.365 1.212 1.00 0.00 C ATOM 152 OD1 ASP A 11 -2.411 -4.026 0.229 1.00 0.00 O ATOM 0 H ASP A 11 -4.362 -0.190 2.199 1.00 0.00 H new ATOM 0 HA ASP A 11 -1.498 -0.724 2.144 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -3.202 -2.420 2.778 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -3.936 -2.295 1.191 1.00 0.00 H new ATOM 157 N THR A 12 -2.888 -0.040 -0.791 1.00 0.00 N ATOM 158 CA THR A 12 -2.541 0.330 -2.192 1.00 0.00 C ATOM 159 C THR A 12 -1.733 1.666 -2.258 1.00 0.00 C ATOM 160 O THR A 12 -2.254 2.750 -1.975 1.00 0.00 O ATOM 161 CB THR A 12 -3.799 0.265 -3.109 1.00 0.00 C ATOM 162 OG1 THR A 12 -3.399 0.404 -4.469 1.00 0.00 O ATOM 163 CG2 THR A 12 -4.925 1.283 -2.841 1.00 0.00 C ATOM 0 H THR A 12 -3.886 0.021 -0.588 1.00 0.00 H new ATOM 0 HA THR A 12 -1.854 -0.412 -2.599 1.00 0.00 H new ATOM 0 HB THR A 12 -4.234 -0.707 -2.875 1.00 0.00 H new ATOM 0 HG1 THR A 12 -4.188 0.362 -5.048 1.00 0.00 H new ATOM 0 HG21 THR A 12 -5.736 1.124 -3.551 1.00 0.00 H new ATOM 0 HG22 THR A 12 -5.300 1.152 -1.826 1.00 0.00 H new ATOM 0 HG23 THR A 12 -4.536 2.295 -2.956 1.00 0.00 H new ATOM 171 N THR A 13 -0.442 1.540 -2.607 1.00 0.00 N ATOM 172 CA THR A 13 0.506 2.688 -2.709 1.00 0.00 C ATOM 173 C THR A 13 1.256 2.615 -4.073 1.00 0.00 C ATOM 174 O THR A 13 0.946 3.409 -4.966 1.00 0.00 O ATOM 175 CB THR A 13 1.432 2.819 -1.455 1.00 0.00 C ATOM 176 OG1 THR A 13 2.134 1.605 -1.195 1.00 0.00 O ATOM 177 CG2 THR A 13 0.700 3.231 -0.165 1.00 0.00 C ATOM 0 H THR A 13 -0.014 0.641 -2.829 1.00 0.00 H new ATOM 0 HA THR A 13 -0.053 3.623 -2.702 1.00 0.00 H new ATOM 0 HB THR A 13 2.123 3.620 -1.718 1.00 0.00 H new ATOM 0 HG1 THR A 13 2.419 1.587 -0.258 1.00 0.00 H new ATOM 0 HG21 THR A 13 1.416 3.298 0.654 1.00 0.00 H new ATOM 0 HG22 THR A 13 0.223 4.200 -0.311 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.059 2.486 0.077 1.00 0.00 H new ATOM 185 N ALA A 14 2.214 1.678 -4.254 1.00 0.00 N ATOM 186 CA ALA A 14 2.974 1.529 -5.521 1.00 0.00 C ATOM 187 C ALA A 14 2.157 0.850 -6.650 1.00 0.00 C ATOM 188 O ALA A 14 1.265 0.021 -6.466 1.00 0.00 O ATOM 189 CB ALA A 14 4.254 0.730 -5.218 1.00 0.00 C ATOM 190 OXT ALA A 14 2.543 1.283 -7.891 1.00 0.00 O ATOM 0 H ALA A 14 2.482 1.008 -3.534 1.00 0.00 H new ATOM 0 HA ALA A 14 3.215 2.524 -5.895 1.00 0.00 H new ATOM 0 HB1 ALA A 14 4.831 0.606 -6.134 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.852 1.267 -4.482 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.986 -0.250 -4.823 1.00 0.00 H new TER 197 ALA A 14