USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, 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 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 CB :(H bumps) USER MOD NoAdj-H: A 11 SET H2 : A 11 SET NT : A 5 GLU CD :(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 NT : A 11 SET 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 20:sc= 1.14 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 26:sc= 0.0793 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 7.367 -1.348 -2.507 1.00 0.00 C HETATM 2 O ACE A 1 6.675 -0.586 -3.184 1.00 0.00 O HETATM 3 CH3 ACE A 1 8.813 -1.633 -2.898 1.00 0.00 C HETATM 0 H1 ACE A 1 9.476 -1.326 -2.089 1.00 0.00 H new HETATM 0 H2 ACE A 1 8.936 -2.700 -3.083 1.00 0.00 H new HETATM 0 H3 ACE A 1 9.062 -1.077 -3.802 1.00 0.00 H new ATOM 7 N ILE A 2 6.934 -1.971 -1.400 1.00 0.00 N ATOM 8 CA ILE A 2 5.549 -1.811 -0.863 1.00 0.00 C ATOM 9 C ILE A 2 5.468 -0.521 0.009 1.00 0.00 C ATOM 10 O ILE A 2 6.133 -0.410 1.042 1.00 0.00 O ATOM 11 CB ILE A 2 4.983 -3.118 -0.189 1.00 0.00 C ATOM 12 CG1 ILE A 2 5.878 -3.916 0.810 1.00 0.00 C ATOM 13 CG2 ILE A 2 4.477 -4.105 -1.273 1.00 0.00 C ATOM 14 CD1 ILE A 2 6.164 -3.265 2.171 1.00 0.00 C ATOM 0 H ILE A 2 7.519 -2.597 -0.847 1.00 0.00 H new ATOM 0 HA ILE A 2 4.863 -1.666 -1.698 1.00 0.00 H new ATOM 0 HB ILE A 2 4.196 -2.705 0.442 1.00 0.00 H new ATOM 0 HG12 ILE A 2 5.405 -4.881 0.990 1.00 0.00 H new ATOM 0 HG13 ILE A 2 6.833 -4.115 0.323 1.00 0.00 H new ATOM 0 HG21 ILE A 2 4.089 -5.004 -0.794 1.00 0.00 H new ATOM 0 HG22 ILE A 2 3.685 -3.632 -1.854 1.00 0.00 H new ATOM 0 HG23 ILE A 2 5.301 -4.373 -1.934 1.00 0.00 H new ATOM 0 HD11 ILE A 2 6.796 -3.926 2.765 1.00 0.00 H new ATOM 0 HD12 ILE A 2 6.675 -2.314 2.019 1.00 0.00 H new ATOM 0 HD13 ILE A 2 5.225 -3.093 2.696 1.00 0.00 H new ATOM 26 N TRP A 3 4.660 0.464 -0.434 1.00 0.00 N ATOM 27 CA TRP A 3 4.515 1.769 0.263 1.00 0.00 C ATOM 28 C TRP A 3 3.016 2.190 0.276 1.00 0.00 C ATOM 29 O TRP A 3 2.427 2.464 -0.776 1.00 0.00 O ATOM 30 CB TRP A 3 5.380 2.873 -0.416 1.00 0.00 C ATOM 31 CG TRP A 3 6.893 2.608 -0.542 1.00 0.00 C ATOM 32 CD1 TRP A 3 7.759 2.265 0.518 1.00 0.00 C ATOM 33 CD2 TRP A 3 7.671 2.534 -1.688 1.00 0.00 C ATOM 34 NE1 TRP A 3 9.061 1.983 0.067 1.00 0.00 N ATOM 35 CE2 TRP A 3 8.982 2.150 -1.305 1.00 0.00 C ATOM 36 CE3 TRP A 3 7.352 2.715 -3.059 1.00 0.00 C ATOM 37 CZ2 TRP A 3 9.979 1.946 -2.288 1.00 0.00 C ATOM 38 CZ3 TRP A 3 8.352 2.512 -4.010 1.00 0.00 C ATOM 39 CH2 TRP A 3 9.646 2.134 -3.631 1.00 0.00 C ATOM 0 H TRP A 3 4.092 0.384 -1.277 1.00 0.00 H new ATOM 0 HA TRP A 3 4.869 1.654 1.287 1.00 0.00 H new ATOM 0 HB2 TRP A 3 4.983 3.045 -1.417 1.00 0.00 H new ATOM 0 HB3 TRP A 3 5.245 3.799 0.143 1.00 0.00 H new ATOM 0 HD1 TRP A 3 7.457 2.224 1.554 1.00 0.00 H new ATOM 0 HE1 TRP A 3 9.875 1.717 0.622 1.00 0.00 H new ATOM 0 HE3 TRP A 3 6.356 3.004 -3.360 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 10.979 1.651 -2.005 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 8.124 2.649 -5.057 1.00 0.00 H new ATOM 0 HH2 TRP A 3 10.399 1.985 -4.390 1.00 0.00 H new ATOM 50 N GLY A 4 2.420 2.245 1.477 1.00 0.00 N ATOM 51 CA GLY A 4 1.000 2.639 1.674 1.00 0.00 C ATOM 52 C GLY A 4 0.118 1.532 2.291 1.00 0.00 C ATOM 53 O GLY A 4 -0.831 1.102 1.630 1.00 0.00 O ATOM 0 H GLY A 4 2.903 2.019 2.346 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.964 3.518 2.317 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.578 2.931 0.712 1.00 0.00 H new ATOM 57 N GLU A 5 0.397 1.089 3.539 1.00 0.00 N ATOM 58 CA GLU A 5 -0.393 0.020 4.209 1.00 0.00 C ATOM 59 C GLU A 5 -1.092 0.554 5.483 1.00 0.00 C ATOM 60 O GLU A 5 -0.425 0.915 6.459 1.00 0.00 O ATOM 61 CB GLU A 5 0.515 -1.197 4.582 1.00 0.00 C ATOM 62 CG GLU A 5 0.317 -2.441 3.692 1.00 0.00 C ATOM 63 CD GLU A 5 1.158 -2.454 2.400 1.00 0.00 C ATOM 64 OE1 GLU A 5 2.235 -3.055 2.369 1.00 0.00 O ATOM 0 H GLU A 5 1.163 1.453 4.106 1.00 0.00 H new ATOM 0 HA GLU A 5 -1.155 -0.309 3.503 1.00 0.00 H new ATOM 0 HB2 GLU A 5 1.558 -0.887 4.524 1.00 0.00 H new ATOM 0 HB3 GLU A 5 0.322 -1.473 5.619 1.00 0.00 H new ATOM 0 HG2 GLU A 5 0.559 -3.329 4.275 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -0.737 -2.514 3.423 1.00 0.00 H new ATOM 71 N SER A 6 -2.436 0.580 5.463 1.00 0.00 N ATOM 72 CA SER A 6 -3.255 1.006 6.626 1.00 0.00 C ATOM 73 C SER A 6 -4.709 0.505 6.397 1.00 0.00 C ATOM 74 O SER A 6 -5.538 1.214 5.814 1.00 0.00 O ATOM 75 CB SER A 6 -3.217 2.535 6.902 1.00 0.00 C ATOM 76 OG SER A 6 -1.966 2.942 7.443 1.00 0.00 O ATOM 0 H SER A 6 -2.988 0.309 4.649 1.00 0.00 H new ATOM 0 HA SER A 6 -2.827 0.559 7.523 1.00 0.00 H new ATOM 0 HB2 SER A 6 -3.406 3.077 5.975 1.00 0.00 H new ATOM 0 HB3 SER A 6 -4.016 2.800 7.594 1.00 0.00 H new ATOM 0 HG SER A 6 -1.288 2.262 7.248 1.00 0.00 H new ATOM 82 N GLY A 7 -5.013 -0.730 6.847 1.00 0.00 N ATOM 83 CA GLY A 7 -6.364 -1.331 6.689 1.00 0.00 C ATOM 84 C GLY A 7 -6.544 -2.048 5.337 1.00 0.00 C ATOM 85 O GLY A 7 -6.465 -3.277 5.263 1.00 0.00 O ATOM 0 H GLY A 7 -4.344 -1.335 7.324 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.538 -2.041 7.498 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.118 -0.549 6.784 1.00 0.00 H new ATOM 89 N LYS A 8 -6.792 -1.256 4.279 1.00 0.00 N ATOM 90 CA LYS A 8 -6.963 -1.769 2.895 1.00 0.00 C ATOM 91 C LYS A 8 -5.562 -2.066 2.275 1.00 0.00 C ATOM 92 O LYS A 8 -4.641 -1.245 2.374 1.00 0.00 O ATOM 93 CB LYS A 8 -7.758 -0.710 2.081 1.00 0.00 C ATOM 94 CG LYS A 8 -8.192 -1.161 0.667 1.00 0.00 C ATOM 95 CD LYS A 8 -8.957 -0.062 -0.103 1.00 0.00 C ATOM 96 CE LYS A 8 -9.345 -0.432 -1.549 1.00 0.00 C ATOM 97 NZ LYS A 8 -10.416 -1.450 -1.617 1.00 0.00 N ATOM 0 H LYS A 8 -6.881 -0.242 4.352 1.00 0.00 H new ATOM 0 HA LYS A 8 -7.523 -2.704 2.883 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -8.648 -0.433 2.646 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -7.147 0.188 1.988 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -7.310 -1.451 0.096 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -8.823 -2.046 0.750 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -9.864 0.184 0.449 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -8.344 0.839 -0.126 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -9.671 0.466 -2.073 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -8.464 -0.804 -2.072 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -10.634 -1.658 -2.612 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -10.099 -2.320 -1.143 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -11.269 -1.089 -1.144 1.00 0.00 H new ATOM 111 N LEU A 9 -5.424 -3.234 1.617 1.00 0.00 N ATOM 112 CA LEU A 9 -4.141 -3.655 0.986 1.00 0.00 C ATOM 113 C LEU A 9 -3.940 -2.998 -0.419 1.00 0.00 C ATOM 114 O LEU A 9 -4.230 -3.588 -1.465 1.00 0.00 O ATOM 115 CB LEU A 9 -4.100 -5.216 0.968 1.00 0.00 C ATOM 116 CG LEU A 9 -2.768 -5.896 0.503 1.00 0.00 C ATOM 117 CD1 LEU A 9 -1.892 -6.399 1.673 1.00 0.00 C ATOM 118 CD2 LEU A 9 -3.044 -7.070 -0.456 1.00 0.00 C ATOM 0 H LEU A 9 -6.181 -3.908 1.504 1.00 0.00 H new ATOM 0 HA LEU A 9 -3.293 -3.298 1.570 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -4.326 -5.571 1.974 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -4.902 -5.567 0.318 1.00 0.00 H new ATOM 0 HG LEU A 9 -2.213 -5.113 -0.014 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -0.986 -6.859 1.278 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -1.623 -5.559 2.314 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -2.448 -7.135 2.254 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -2.099 -7.521 -0.761 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -3.656 -7.817 0.050 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -3.572 -6.704 -1.337 1.00 0.00 H new ATOM 130 N ILE A 10 -3.438 -1.754 -0.400 1.00 0.00 N ATOM 131 CA ILE A 10 -3.129 -0.944 -1.613 1.00 0.00 C ATOM 132 C ILE A 10 -1.722 -0.294 -1.378 1.00 0.00 C ATOM 133 O ILE A 10 -1.567 0.931 -1.362 1.00 0.00 O ATOM 134 CB ILE A 10 -4.297 0.044 -2.002 1.00 0.00 C ATOM 135 CG1 ILE A 10 -5.026 0.850 -0.877 1.00 0.00 C ATOM 136 CG2 ILE A 10 -5.369 -0.690 -2.845 1.00 0.00 C ATOM 137 CD1 ILE A 10 -4.232 1.981 -0.207 1.00 0.00 C ATOM 0 H ILE A 10 -3.228 -1.264 0.469 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.067 -1.564 -2.507 1.00 0.00 H new ATOM 0 HB ILE A 10 -3.750 0.809 -2.553 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -5.934 1.278 -1.301 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -5.335 0.148 -0.103 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -6.167 0.006 -3.105 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -4.913 -1.076 -3.757 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -5.782 -1.517 -2.268 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -4.850 2.459 0.553 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -3.337 1.570 0.259 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.945 2.718 -0.957 1.00 0.00 H new HETATM 149 N SET A 11 -0.674 -1.140 -1.257 1.00 0.00 N HETATM 150 CA SET A 11 0.718 -0.695 -0.972 1.00 0.00 C HETATM 151 CB SET A 11 1.566 -0.550 -2.279 1.00 0.00 C HETATM 152 OG SET A 11 2.488 -1.340 -2.510 1.00 0.00 O HETATM 153 NT SET A 11 0.657 -1.784 1.356 1.00 0.00 N HETATM 154 C SET A 11 1.363 -1.677 0.055 1.00 0.00 C HETATM 0 HA SET A 11 0.694 0.302 -0.532 1.00 0.00 H new ATOM 160 N THR A 12 1.276 0.456 -3.137 1.00 0.00 N ATOM 161 CA THR A 12 2.033 0.689 -4.401 1.00 0.00 C ATOM 162 C THR A 12 3.061 1.833 -4.141 1.00 0.00 C ATOM 163 O THR A 12 4.226 1.532 -3.866 1.00 0.00 O ATOM 164 CB THR A 12 1.044 0.867 -5.597 1.00 0.00 C ATOM 165 OG1 THR A 12 0.212 -0.284 -5.716 1.00 0.00 O ATOM 166 CG2 THR A 12 1.731 1.057 -6.961 1.00 0.00 C ATOM 0 HA THR A 12 2.631 -0.169 -4.709 1.00 0.00 H new ATOM 0 HB THR A 12 0.482 1.772 -5.366 1.00 0.00 H new ATOM 0 HG1 THR A 12 0.132 -0.722 -4.843 1.00 0.00 H new ATOM 0 HG21 THR A 12 0.974 1.173 -7.737 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.359 1.947 -6.931 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.347 0.185 -7.183 1.00 0.00 H new ATOM 174 N THR A 13 2.647 3.116 -4.219 1.00 0.00 N ATOM 175 CA THR A 13 3.541 4.283 -3.990 1.00 0.00 C ATOM 176 C THR A 13 2.715 5.350 -3.215 1.00 0.00 C ATOM 177 O THR A 13 1.761 5.923 -3.754 1.00 0.00 O ATOM 178 CB THR A 13 4.139 4.803 -5.333 1.00 0.00 C ATOM 179 OG1 THR A 13 4.892 3.769 -5.962 1.00 0.00 O ATOM 180 CG2 THR A 13 5.094 5.998 -5.177 1.00 0.00 C ATOM 0 H THR A 13 1.686 3.377 -4.442 1.00 0.00 H new ATOM 0 HA THR A 13 4.409 4.011 -3.390 1.00 0.00 H new ATOM 0 HB THR A 13 3.277 5.120 -5.920 1.00 0.00 H new ATOM 0 HG1 THR A 13 5.263 4.102 -6.806 1.00 0.00 H new ATOM 0 HG21 THR A 13 5.465 6.297 -6.157 1.00 0.00 H new ATOM 0 HG22 THR A 13 4.561 6.832 -4.720 1.00 0.00 H new ATOM 0 HG23 THR A 13 5.933 5.713 -4.543 1.00 0.00 H new ATOM 188 N ALA A 14 3.108 5.619 -1.956 1.00 0.00 N ATOM 189 CA ALA A 14 2.429 6.613 -1.090 1.00 0.00 C ATOM 190 C ALA A 14 3.070 8.009 -1.256 1.00 0.00 C ATOM 191 O ALA A 14 4.219 8.289 -0.910 1.00 0.00 O ATOM 192 CB ALA A 14 2.502 6.126 0.368 1.00 0.00 C ATOM 193 OXT ALA A 14 2.214 8.903 -1.845 1.00 0.00 O ATOM 0 H ALA A 14 3.900 5.159 -1.508 1.00 0.00 H new ATOM 0 HA ALA A 14 1.383 6.708 -1.381 1.00 0.00 H new ATOM 0 HB1 ALA A 14 2.006 6.847 1.018 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.006 5.159 0.454 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.546 6.026 0.666 1.00 0.00 H new TER 200 ALA A 14