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 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 N :(H bumps) USER MOD NoAdj-H: A 11 SET H2 : A 11 SET NT : A 5 ASP CG :(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 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot -20:sc= 0.298 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 1.199 7.036 -3.186 1.00 0.00 C HETATM 2 O ACE A 1 0.323 7.833 -3.526 1.00 0.00 O HETATM 3 CH3 ACE A 1 1.186 6.413 -1.794 1.00 0.00 C HETATM 0 H1 ACE A 1 1.116 5.329 -1.881 1.00 0.00 H new HETATM 0 H2 ACE A 1 2.104 6.676 -1.269 1.00 0.00 H new HETATM 0 H3 ACE A 1 0.328 6.788 -1.235 1.00 0.00 H new ATOM 7 N ILE A 2 2.216 6.658 -3.974 1.00 0.00 N ATOM 8 CA ILE A 2 2.396 7.148 -5.379 1.00 0.00 C ATOM 9 C ILE A 2 1.533 6.312 -6.379 1.00 0.00 C ATOM 10 O ILE A 2 0.711 6.885 -7.100 1.00 0.00 O ATOM 11 CB ILE A 2 3.921 7.332 -5.720 1.00 0.00 C ATOM 12 CG1 ILE A 2 4.214 8.287 -6.915 1.00 0.00 C ATOM 13 CG2 ILE A 2 4.781 6.044 -5.793 1.00 0.00 C ATOM 14 CD1 ILE A 2 3.905 7.790 -8.339 1.00 0.00 C ATOM 0 H ILE A 2 2.942 6.008 -3.672 1.00 0.00 H new ATOM 0 HA ILE A 2 1.994 8.155 -5.489 1.00 0.00 H new ATOM 0 HB ILE A 2 4.263 7.838 -4.817 1.00 0.00 H new ATOM 0 HG12 ILE A 2 3.649 9.205 -6.753 1.00 0.00 H new ATOM 0 HG13 ILE A 2 5.271 8.552 -6.877 1.00 0.00 H new ATOM 0 HG21 ILE A 2 5.811 6.307 -6.035 1.00 0.00 H new ATOM 0 HG22 ILE A 2 4.754 5.533 -4.830 1.00 0.00 H new ATOM 0 HG23 ILE A 2 4.384 5.385 -6.565 1.00 0.00 H new ATOM 0 HD11 ILE A 2 4.162 8.567 -9.059 1.00 0.00 H new ATOM 0 HD12 ILE A 2 4.490 6.894 -8.547 1.00 0.00 H new ATOM 0 HD13 ILE A 2 2.843 7.557 -8.421 1.00 0.00 H new ATOM 26 N TRP A 3 1.711 4.977 -6.410 1.00 0.00 N ATOM 27 CA TRP A 3 0.936 4.056 -7.288 1.00 0.00 C ATOM 28 C TRP A 3 -0.594 3.980 -6.950 1.00 0.00 C ATOM 29 O TRP A 3 -1.415 4.054 -7.869 1.00 0.00 O ATOM 30 CB TRP A 3 1.652 2.672 -7.245 1.00 0.00 C ATOM 31 CG TRP A 3 1.053 1.572 -8.136 1.00 0.00 C ATOM 32 CD1 TRP A 3 0.932 1.623 -9.540 1.00 0.00 C ATOM 33 CD2 TRP A 3 0.483 0.366 -7.757 1.00 0.00 C ATOM 34 NE1 TRP A 3 0.295 0.477 -10.053 1.00 0.00 N ATOM 35 CE2 TRP A 3 0.024 -0.287 -8.930 1.00 0.00 C ATOM 36 CE3 TRP A 3 0.307 -0.239 -6.485 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -0.620 -1.545 -8.836 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -0.327 -1.480 -6.419 1.00 0.00 C ATOM 39 CH2 TRP A 3 -0.785 -2.122 -7.576 1.00 0.00 C ATOM 0 H TRP A 3 2.397 4.498 -5.827 1.00 0.00 H new ATOM 0 HA TRP A 3 0.931 4.445 -8.306 1.00 0.00 H new ATOM 0 HB2 TRP A 3 2.694 2.816 -7.531 1.00 0.00 H new ATOM 0 HB3 TRP A 3 1.651 2.317 -6.214 1.00 0.00 H new ATOM 0 HD1 TRP A 3 1.285 2.442 -10.148 1.00 0.00 H new ATOM 0 HE1 TRP A 3 0.082 0.260 -11.027 1.00 0.00 H new ATOM 0 HE3 TRP A 3 0.656 0.251 -5.588 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -0.977 -2.048 -9.723 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -0.467 -1.954 -5.459 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -1.275 -3.081 -7.492 1.00 0.00 H new ATOM 50 N GLY A 4 -0.958 3.813 -5.667 1.00 0.00 N ATOM 51 CA GLY A 4 -2.371 3.732 -5.240 1.00 0.00 C ATOM 52 C GLY A 4 -2.439 3.191 -3.806 1.00 0.00 C ATOM 53 O GLY A 4 -2.284 3.956 -2.850 1.00 0.00 O ATOM 0 H GLY A 4 -0.290 3.731 -4.901 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -2.835 4.717 -5.291 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -2.929 3.081 -5.913 1.00 0.00 H new ATOM 57 N ASP A 5 -2.681 1.875 -3.672 1.00 0.00 N ATOM 58 CA ASP A 5 -2.748 1.187 -2.353 1.00 0.00 C ATOM 59 C ASP A 5 -2.072 -0.230 -2.461 1.00 0.00 C ATOM 60 O ASP A 5 -2.015 -0.819 -3.548 1.00 0.00 O ATOM 61 CB ASP A 5 -4.222 1.133 -1.843 1.00 0.00 C ATOM 62 CG ASP A 5 -4.359 0.741 -0.358 1.00 0.00 C ATOM 63 OD1 ASP A 5 -4.619 -0.424 -0.045 1.00 0.00 O ATOM 0 H ASP A 5 -2.836 1.253 -4.466 1.00 0.00 H new ATOM 0 HA ASP A 5 -2.189 1.750 -1.606 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.684 2.109 -1.994 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -4.779 0.419 -2.449 1.00 0.00 H new ATOM 68 N SER A 6 -1.569 -0.803 -1.340 1.00 0.00 N ATOM 69 CA SER A 6 -0.907 -2.136 -1.344 1.00 0.00 C ATOM 70 C SER A 6 -1.916 -3.326 -1.381 1.00 0.00 C ATOM 71 O SER A 6 -1.918 -4.063 -2.372 1.00 0.00 O ATOM 72 CB SER A 6 0.088 -2.201 -0.162 1.00 0.00 C ATOM 73 OG SER A 6 0.877 -3.385 -0.221 1.00 0.00 O ATOM 0 H SER A 6 -1.608 -0.364 -0.420 1.00 0.00 H new ATOM 0 HA SER A 6 -0.348 -2.250 -2.273 1.00 0.00 H new ATOM 0 HB2 SER A 6 0.738 -1.326 -0.181 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.459 -2.171 0.780 1.00 0.00 H new ATOM 0 HG SER A 6 1.499 -3.402 0.536 1.00 0.00 H new ATOM 79 N GLY A 7 -2.751 -3.514 -0.336 1.00 0.00 N ATOM 80 CA GLY A 7 -3.737 -4.625 -0.280 1.00 0.00 C ATOM 81 C GLY A 7 -3.647 -5.557 0.951 1.00 0.00 C ATOM 82 O GLY A 7 -4.690 -5.948 1.481 1.00 0.00 O ATOM 0 H GLY A 7 -2.765 -2.910 0.486 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.739 -4.196 -0.312 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.621 -5.232 -1.178 1.00 0.00 H new ATOM 86 N LYS A 8 -2.429 -5.931 1.389 1.00 0.00 N ATOM 87 CA LYS A 8 -2.221 -6.840 2.553 1.00 0.00 C ATOM 88 C LYS A 8 -2.530 -6.210 3.946 1.00 0.00 C ATOM 89 O LYS A 8 -3.318 -6.797 4.694 1.00 0.00 O ATOM 90 CB LYS A 8 -0.795 -7.465 2.512 1.00 0.00 C ATOM 91 CG LYS A 8 -0.435 -8.362 1.298 1.00 0.00 C ATOM 92 CD LYS A 8 -1.296 -9.626 1.074 1.00 0.00 C ATOM 93 CE LYS A 8 -1.201 -10.678 2.197 1.00 0.00 C ATOM 94 NZ LYS A 8 -2.014 -11.870 1.878 1.00 0.00 N ATOM 0 H LYS A 8 -1.561 -5.618 0.955 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.965 -7.628 2.442 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.071 -6.651 2.554 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.662 -8.057 3.417 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.492 -7.751 0.397 1.00 0.00 H new ATOM 0 HG3 LYS A 8 0.603 -8.675 1.406 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.338 -9.325 0.964 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -0.998 -10.090 0.134 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -0.161 -10.971 2.339 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -1.541 -10.243 3.137 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.933 -12.562 2.650 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -3.010 -11.591 1.766 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.673 -12.296 0.993 1.00 0.00 H new ATOM 108 N LEU A 9 -1.915 -5.062 4.307 1.00 0.00 N ATOM 109 CA LEU A 9 -2.151 -4.401 5.623 1.00 0.00 C ATOM 110 C LEU A 9 -2.126 -2.851 5.468 1.00 0.00 C ATOM 111 O LEU A 9 -3.196 -2.236 5.458 1.00 0.00 O ATOM 112 CB LEU A 9 -1.191 -4.993 6.706 1.00 0.00 C ATOM 113 CG LEU A 9 -1.386 -4.502 8.169 1.00 0.00 C ATOM 114 CD1 LEU A 9 -2.734 -4.939 8.777 1.00 0.00 C ATOM 115 CD2 LEU A 9 -0.230 -4.991 9.061 1.00 0.00 C ATOM 0 H LEU A 9 -1.251 -4.569 3.710 1.00 0.00 H new ATOM 0 HA LEU A 9 -3.153 -4.621 5.991 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -1.297 -6.078 6.696 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -0.166 -4.771 6.408 1.00 0.00 H new ATOM 0 HG LEU A 9 -1.388 -3.413 8.130 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -2.810 -4.566 9.798 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -3.551 -4.533 8.180 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -2.795 -6.027 8.783 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -0.383 -4.638 10.081 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -0.201 -6.081 9.054 1.00 0.00 H new ATOM 0 HD23 LEU A 9 0.714 -4.601 8.680 1.00 0.00 H new ATOM 127 N ILE A 10 -0.936 -2.223 5.346 1.00 0.00 N ATOM 128 CA ILE A 10 -0.802 -0.743 5.213 1.00 0.00 C ATOM 129 C ILE A 10 -0.937 -0.319 3.722 1.00 0.00 C ATOM 130 O ILE A 10 -0.143 -0.719 2.865 1.00 0.00 O ATOM 131 CB ILE A 10 0.506 -0.248 5.945 1.00 0.00 C ATOM 132 CG1 ILE A 10 0.271 -0.051 7.472 1.00 0.00 C ATOM 133 CG2 ILE A 10 1.228 0.994 5.355 1.00 0.00 C ATOM 134 CD1 ILE A 10 -0.594 1.152 7.904 1.00 0.00 C ATOM 0 H ILE A 10 -0.044 -2.717 5.336 1.00 0.00 H new ATOM 0 HA ILE A 10 -1.620 -0.234 5.722 1.00 0.00 H new ATOM 0 HB ILE A 10 1.197 -1.071 5.761 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -0.192 -0.957 7.862 1.00 0.00 H new ATOM 0 HG13 ILE A 10 1.244 0.042 7.954 1.00 0.00 H new ATOM 0 HG21 ILE A 10 2.109 1.222 5.955 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.532 0.785 4.329 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.550 1.848 5.365 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -0.676 1.170 8.991 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -0.130 2.076 7.560 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -1.588 1.061 7.467 1.00 0.00 H new HETATM 146 N SET A 11 -1.939 0.536 3.462 1.00 0.00 N HETATM 147 CA SET A 11 -2.212 1.076 2.103 1.00 0.00 C HETATM 148 CB SET A 11 -1.278 2.261 1.683 1.00 0.00 C HETATM 149 OG SET A 11 -0.884 2.292 0.514 1.00 0.00 O HETATM 150 NT SET A 11 -4.099 1.709 0.533 1.00 0.00 N HETATM 151 C SET A 11 -3.728 1.398 1.947 1.00 0.00 C HETATM 0 HA SET A 11 -1.959 0.291 1.390 1.00 0.00 H new HETATM 0 H SET A 11 -4.008 2.527 -0.070 1.00 0.00 H new ATOM 157 N THR A 12 -0.913 3.210 2.581 1.00 0.00 N ATOM 158 CA THR A 12 -0.021 4.365 2.229 1.00 0.00 C ATOM 159 C THR A 12 1.412 4.079 1.650 1.00 0.00 C ATOM 160 O THR A 12 2.012 4.988 1.069 1.00 0.00 O ATOM 161 CB THR A 12 -0.034 5.416 3.381 1.00 0.00 C ATOM 162 OG1 THR A 12 0.507 6.647 2.915 1.00 0.00 O ATOM 163 CG2 THR A 12 0.721 5.026 4.665 1.00 0.00 C ATOM 0 HA THR A 12 -0.480 4.777 1.330 1.00 0.00 H new ATOM 0 HB THR A 12 -1.085 5.490 3.659 1.00 0.00 H new ATOM 0 HG1 THR A 12 1.045 6.485 2.112 1.00 0.00 H new ATOM 0 HG21 THR A 12 0.642 5.833 5.393 1.00 0.00 H new ATOM 0 HG22 THR A 12 0.285 4.118 5.082 1.00 0.00 H new ATOM 0 HG23 THR A 12 1.771 4.850 4.431 1.00 0.00 H new ATOM 171 N THR A 13 1.951 2.856 1.803 1.00 0.00 N ATOM 172 CA THR A 13 3.277 2.460 1.253 1.00 0.00 C ATOM 173 C THR A 13 2.950 1.648 -0.039 1.00 0.00 C ATOM 174 O THR A 13 2.790 0.423 0.002 1.00 0.00 O ATOM 175 CB THR A 13 4.095 1.684 2.329 1.00 0.00 C ATOM 176 OG1 THR A 13 4.265 2.489 3.493 1.00 0.00 O ATOM 177 CG2 THR A 13 5.504 1.273 1.867 1.00 0.00 C ATOM 0 H THR A 13 1.484 2.106 2.312 1.00 0.00 H new ATOM 0 HA THR A 13 3.920 3.301 0.994 1.00 0.00 H new ATOM 0 HB THR A 13 3.516 0.782 2.526 1.00 0.00 H new ATOM 0 HG1 THR A 13 4.779 1.991 4.163 1.00 0.00 H new ATOM 0 HG21 THR A 13 6.009 0.738 2.671 1.00 0.00 H new ATOM 0 HG22 THR A 13 5.426 0.626 0.994 1.00 0.00 H new ATOM 0 HG23 THR A 13 6.076 2.164 1.608 1.00 0.00 H new ATOM 185 N ALA A 14 2.832 2.359 -1.179 1.00 0.00 N ATOM 186 CA ALA A 14 2.491 1.746 -2.486 1.00 0.00 C ATOM 187 C ALA A 14 3.279 2.438 -3.613 1.00 0.00 C ATOM 188 O ALA A 14 3.153 3.626 -3.913 1.00 0.00 O ATOM 189 CB ALA A 14 0.972 1.876 -2.708 1.00 0.00 C ATOM 190 OXT ALA A 14 4.129 1.578 -4.258 1.00 0.00 O ATOM 0 H ALA A 14 2.969 3.369 -1.223 1.00 0.00 H new ATOM 0 HA ALA A 14 2.763 0.691 -2.492 1.00 0.00 H new ATOM 0 HB1 ALA A 14 0.705 1.430 -3.666 1.00 0.00 H new ATOM 0 HB2 ALA A 14 0.442 1.361 -1.907 1.00 0.00 H new ATOM 0 HB3 ALA A 14 0.693 2.930 -2.708 1.00 0.00 H new TER 197 ALA A 14