USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, 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 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 44:sc= 0.371 USER MOD Single : A 13 THR OG1 : rot 44:sc= 0.0346 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -5.776 5.716 6.156 1.00 0.00 C HETATM 2 O ACE A 1 -4.887 5.060 6.701 1.00 0.00 O HETATM 3 CH3 ACE A 1 -5.824 7.232 6.308 1.00 0.00 C HETATM 0 H1 ACE A 1 -5.747 7.699 5.326 1.00 0.00 H new HETATM 0 H2 ACE A 1 -6.766 7.521 6.774 1.00 0.00 H new HETATM 0 H3 ACE A 1 -4.994 7.562 6.932 1.00 0.00 H new ATOM 7 N ILE A 2 -6.739 5.182 5.392 1.00 0.00 N ATOM 8 CA ILE A 2 -6.859 3.714 5.124 1.00 0.00 C ATOM 9 C ILE A 2 -6.051 3.316 3.843 1.00 0.00 C ATOM 10 O ILE A 2 -6.603 3.081 2.764 1.00 0.00 O ATOM 11 CB ILE A 2 -8.358 3.222 5.144 1.00 0.00 C ATOM 12 CG1 ILE A 2 -9.459 4.110 4.479 1.00 0.00 C ATOM 13 CG2 ILE A 2 -8.811 2.910 6.592 1.00 0.00 C ATOM 14 CD1 ILE A 2 -9.315 4.393 2.978 1.00 0.00 C ATOM 0 H ILE A 2 -7.461 5.740 4.937 1.00 0.00 H new ATOM 0 HA ILE A 2 -6.394 3.170 5.946 1.00 0.00 H new ATOM 0 HB ILE A 2 -8.297 2.344 4.501 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -10.424 3.631 4.642 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -9.485 5.066 5.003 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -9.847 2.572 6.584 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -8.178 2.128 7.011 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -8.727 3.810 7.201 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -10.143 5.019 2.645 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -8.373 4.909 2.794 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -9.327 3.452 2.428 1.00 0.00 H new ATOM 26 N TRP A 3 -4.718 3.206 3.999 1.00 0.00 N ATOM 27 CA TRP A 3 -3.787 2.861 2.900 1.00 0.00 C ATOM 28 C TRP A 3 -3.547 1.326 2.846 1.00 0.00 C ATOM 29 O TRP A 3 -3.067 0.724 3.813 1.00 0.00 O ATOM 30 CB TRP A 3 -2.446 3.641 3.064 1.00 0.00 C ATOM 31 CG TRP A 3 -2.441 5.139 2.684 1.00 0.00 C ATOM 32 CD1 TRP A 3 -3.468 6.091 2.908 1.00 0.00 C ATOM 33 CD2 TRP A 3 -1.425 5.851 2.055 1.00 0.00 C ATOM 34 NE1 TRP A 3 -3.130 7.363 2.417 1.00 0.00 N ATOM 35 CE2 TRP A 3 -1.863 7.191 1.889 1.00 0.00 C ATOM 36 CE3 TRP A 3 -0.138 5.459 1.599 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -1.026 8.141 1.258 1.00 0.00 C ATOM 38 CZ3 TRP A 3 0.669 6.417 0.981 1.00 0.00 C ATOM 39 CH2 TRP A 3 0.232 7.735 0.812 1.00 0.00 C ATOM 0 H TRP A 3 -4.251 3.354 4.894 1.00 0.00 H new ATOM 0 HA TRP A 3 -4.237 3.158 1.952 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -2.133 3.557 4.105 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -1.689 3.139 2.462 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -4.403 5.864 3.400 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -3.689 8.216 2.444 1.00 0.00 H new ATOM 0 HE3 TRP A 3 0.208 4.444 1.727 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -1.355 9.161 1.124 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 1.649 6.135 0.627 1.00 0.00 H new ATOM 0 HH2 TRP A 3 0.880 8.451 0.328 1.00 0.00 H new ATOM 50 N GLY A 4 -3.882 0.709 1.698 1.00 0.00 N ATOM 51 CA GLY A 4 -3.685 -0.742 1.468 1.00 0.00 C ATOM 52 C GLY A 4 -2.275 -0.952 0.890 1.00 0.00 C ATOM 53 O GLY A 4 -2.083 -0.894 -0.326 1.00 0.00 O ATOM 0 H GLY A 4 -4.296 1.197 0.903 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -3.799 -1.293 2.401 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -4.439 -1.123 0.779 1.00 0.00 H new HETATM 57 N BCX A 5 -1.316 -1.187 1.795 1.00 0.00 N HETATM 58 CC BCX A 5 0.580 -2.768 1.135 1.00 0.00 C HETATM 59 CA BCX A 5 0.109 -1.342 1.438 1.00 0.00 C HETATM 60 C BCX A 5 1.998 -2.778 0.493 1.00 0.00 C HETATM 61 O BCX A 5 2.578 -1.748 0.125 1.00 0.00 O HETATM 62 CB BCX A 5 0.934 -0.727 2.599 1.00 0.00 C HETATM 63 SG BCX A 5 0.500 0.999 2.890 1.00 0.00 S HETATM 0 HC2 BCX A 5 -0.128 -3.251 0.462 1.00 0.00 H new HETATM 0 HC1 BCX A 5 0.593 -3.351 2.056 1.00 0.00 H new HETATM 0 HBA BCX A 5 0.765 -1.302 3.509 1.00 0.00 H new HETATM 0 HB BCX A 5 1.997 -0.800 2.368 1.00 0.00 H new HETATM 0 HA BCX A 5 0.259 -0.828 0.489 1.00 0.00 H new HETATM 0 H2 BCX A 5 -1.576 -0.739 2.674 1.00 0.00 H new ATOM 70 N SER A 6 2.515 -3.982 0.313 1.00 0.00 N ATOM 71 CA SER A 6 3.813 -4.203 -0.383 1.00 0.00 C ATOM 72 C SER A 6 3.523 -4.597 -1.856 1.00 0.00 C ATOM 73 O SER A 6 3.485 -5.780 -2.208 1.00 0.00 O ATOM 74 CB SER A 6 4.614 -5.211 0.467 1.00 0.00 C ATOM 75 OG SER A 6 5.854 -5.534 -0.154 1.00 0.00 O ATOM 0 H SER A 6 2.067 -4.840 0.635 1.00 0.00 H new ATOM 0 HA SER A 6 4.443 -3.317 -0.464 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.798 -4.792 1.456 1.00 0.00 H new ATOM 0 HB3 SER A 6 4.027 -6.119 0.609 1.00 0.00 H new ATOM 0 HG SER A 6 6.343 -6.173 0.405 1.00 0.00 H new ATOM 81 N GLY A 7 3.333 -3.566 -2.701 1.00 0.00 N ATOM 82 CA GLY A 7 2.989 -3.748 -4.134 1.00 0.00 C ATOM 83 C GLY A 7 1.843 -2.807 -4.579 1.00 0.00 C ATOM 84 O GLY A 7 1.950 -2.159 -5.622 1.00 0.00 O ATOM 0 H GLY A 7 3.412 -2.589 -2.418 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.871 -3.559 -4.746 1.00 0.00 H new ATOM 0 HA3 GLY A 7 2.696 -4.783 -4.308 1.00 0.00 H new ATOM 88 N LYS A 8 0.748 -2.758 -3.793 1.00 0.00 N ATOM 89 CA LYS A 8 -0.432 -1.898 -4.053 1.00 0.00 C ATOM 90 C LYS A 8 -0.118 -0.383 -3.847 1.00 0.00 C ATOM 91 O LYS A 8 -0.231 0.379 -4.813 1.00 0.00 O ATOM 92 CB LYS A 8 -1.611 -2.391 -3.159 1.00 0.00 C ATOM 93 CG LYS A 8 -2.238 -3.747 -3.561 1.00 0.00 C ATOM 94 CD LYS A 8 -3.412 -4.203 -2.660 1.00 0.00 C ATOM 95 CE LYS A 8 -3.082 -4.535 -1.188 1.00 0.00 C ATOM 96 NZ LYS A 8 -2.212 -5.719 -1.041 1.00 0.00 N ATOM 0 H LYS A 8 0.654 -3.321 -2.948 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.719 -1.987 -5.101 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.256 -2.467 -2.131 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.393 -1.632 -3.171 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.591 -3.679 -4.590 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.462 -4.512 -3.540 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.169 -3.419 -2.668 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.863 -5.086 -3.113 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.595 -3.675 -0.728 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -4.011 -4.704 -0.643 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -2.027 -5.890 -0.032 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -2.684 -6.550 -1.452 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.312 -5.552 -1.535 1.00 0.00 H new ATOM 109 N LEU A 9 0.290 0.058 -2.631 1.00 0.00 N ATOM 110 CA LEU A 9 0.581 1.481 -2.338 1.00 0.00 C ATOM 111 C LEU A 9 1.485 1.526 -1.079 1.00 0.00 C ATOM 112 O LEU A 9 0.981 1.369 0.036 1.00 0.00 O ATOM 113 CB LEU A 9 -0.789 2.172 -2.091 1.00 0.00 C ATOM 114 CG LEU A 9 -0.787 3.689 -1.757 1.00 0.00 C ATOM 115 CD1 LEU A 9 -0.300 4.563 -2.930 1.00 0.00 C ATOM 116 CD2 LEU A 9 -2.185 4.145 -1.301 1.00 0.00 C ATOM 0 H LEU A 9 0.426 -0.560 -1.831 1.00 0.00 H new ATOM 0 HA LEU A 9 1.100 1.992 -3.149 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -1.403 2.026 -2.980 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -1.284 1.650 -1.272 1.00 0.00 H new ATOM 0 HG LEU A 9 -0.076 3.825 -0.942 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -0.321 5.612 -2.635 1.00 0.00 H new ATOM 0 HD12 LEU A 9 0.719 4.281 -3.195 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -0.953 4.414 -3.790 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -2.163 5.210 -1.072 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -2.906 3.960 -2.097 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.477 3.588 -0.411 1.00 0.00 H new ATOM 128 N ILE A 10 2.798 1.784 -1.230 1.00 0.00 N ATOM 129 CA ILE A 10 3.761 1.850 -0.081 1.00 0.00 C ATOM 130 C ILE A 10 3.297 2.825 1.058 1.00 0.00 C ATOM 131 O ILE A 10 2.800 3.921 0.781 1.00 0.00 O ATOM 132 CB ILE A 10 5.244 2.113 -0.540 1.00 0.00 C ATOM 133 CG1 ILE A 10 5.612 3.560 -0.988 1.00 0.00 C ATOM 134 CG2 ILE A 10 5.777 1.055 -1.538 1.00 0.00 C ATOM 135 CD1 ILE A 10 4.817 4.161 -2.155 1.00 0.00 C ATOM 0 H ILE A 10 3.232 1.953 -2.137 1.00 0.00 H new ATOM 0 HA ILE A 10 3.755 0.854 0.362 1.00 0.00 H new ATOM 0 HB ILE A 10 5.777 1.998 0.404 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.497 4.219 -0.127 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.668 3.571 -1.259 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.804 1.298 -1.812 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.749 0.070 -1.073 1.00 0.00 H new ATOM 0 HG23 ILE A 10 5.154 1.052 -2.432 1.00 0.00 H new ATOM 0 HD11 ILE A 10 5.177 5.169 -2.360 1.00 0.00 H new ATOM 0 HD12 ILE A 10 4.949 3.542 -3.042 1.00 0.00 H new ATOM 0 HD13 ILE A 10 3.760 4.200 -1.893 1.00 0.00 H new ATOM 147 N CYS A 11 3.446 2.398 2.323 1.00 0.00 N ATOM 148 CA CYS A 11 3.022 3.184 3.512 1.00 0.00 C ATOM 149 C CYS A 11 4.012 4.337 3.852 1.00 0.00 C ATOM 150 O CYS A 11 4.944 4.190 4.650 1.00 0.00 O ATOM 151 CB CYS A 11 2.791 2.217 4.701 1.00 0.00 C ATOM 152 SG CYS A 11 1.109 1.553 4.712 1.00 0.00 S ATOM 0 H CYS A 11 3.864 1.498 2.559 1.00 0.00 H new ATOM 0 HA CYS A 11 2.081 3.686 3.285 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.505 1.396 4.645 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.981 2.741 5.638 1.00 0.00 H new ATOM 157 N THR A 12 3.760 5.491 3.218 1.00 0.00 N ATOM 158 CA THR A 12 4.551 6.731 3.381 1.00 0.00 C ATOM 159 C THR A 12 3.535 7.882 3.623 1.00 0.00 C ATOM 160 O THR A 12 2.906 8.383 2.684 1.00 0.00 O ATOM 161 CB THR A 12 5.483 7.023 2.169 1.00 0.00 C ATOM 162 OG1 THR A 12 4.739 7.040 0.955 1.00 0.00 O ATOM 163 CG2 THR A 12 6.667 6.052 2.021 1.00 0.00 C ATOM 0 H THR A 12 2.986 5.596 2.563 1.00 0.00 H new ATOM 0 HA THR A 12 5.231 6.627 4.227 1.00 0.00 H new ATOM 0 HB THR A 12 5.911 8.004 2.376 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.907 7.541 1.088 1.00 0.00 H new ATOM 0 HG21 THR A 12 7.261 6.332 1.151 1.00 0.00 H new ATOM 0 HG22 THR A 12 7.289 6.098 2.915 1.00 0.00 H new ATOM 0 HG23 THR A 12 6.291 5.037 1.892 1.00 0.00 H new ATOM 171 N THR A 13 3.380 8.284 4.895 1.00 0.00 N ATOM 172 CA THR A 13 2.442 9.358 5.309 1.00 0.00 C ATOM 173 C THR A 13 3.181 10.233 6.361 1.00 0.00 C ATOM 174 O THR A 13 3.321 9.853 7.529 1.00 0.00 O ATOM 175 CB THR A 13 1.100 8.785 5.855 1.00 0.00 C ATOM 176 OG1 THR A 13 1.317 7.711 6.766 1.00 0.00 O ATOM 177 CG2 THR A 13 0.132 8.289 4.768 1.00 0.00 C ATOM 0 H THR A 13 3.900 7.877 5.672 1.00 0.00 H new ATOM 0 HA THR A 13 2.160 9.965 4.449 1.00 0.00 H new ATOM 0 HB THR A 13 0.639 9.636 6.357 1.00 0.00 H new ATOM 0 HG1 THR A 13 2.042 7.946 7.382 1.00 0.00 H new ATOM 0 HG21 THR A 13 -0.775 7.907 5.236 1.00 0.00 H new ATOM 0 HG22 THR A 13 -0.122 9.114 4.103 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.607 7.493 4.194 1.00 0.00 H new ATOM 185 N ALA A 14 3.651 11.414 5.921 1.00 0.00 N ATOM 186 CA ALA A 14 4.383 12.371 6.788 1.00 0.00 C ATOM 187 C ALA A 14 3.434 13.287 7.598 1.00 0.00 C ATOM 188 O ALA A 14 3.443 13.338 8.827 1.00 0.00 O ATOM 189 CB ALA A 14 5.363 13.182 5.919 1.00 0.00 C ATOM 190 OXT ALA A 14 2.592 14.030 6.805 1.00 0.00 O ATOM 0 H ALA A 14 3.538 11.736 4.960 1.00 0.00 H new ATOM 0 HA ALA A 14 4.944 11.806 7.533 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.906 13.889 6.546 1.00 0.00 H new ATOM 0 HB2 ALA A 14 6.070 12.505 5.439 1.00 0.00 H new ATOM 0 HB3 ALA A 14 4.807 13.727 5.156 1.00 0.00 H new TER 197 ALA A 14