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 31:sc= 0.119 USER MOD Single : A 13 THR OG1 : rot 65:sc= 0.0855 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 4.013 2.369 -2.848 1.00 0.00 C HETATM 2 O ACE A 1 5.169 1.947 -2.791 1.00 0.00 O HETATM 3 CH3 ACE A 1 2.844 1.483 -2.432 1.00 0.00 C HETATM 0 H1 ACE A 1 2.306 1.953 -1.608 1.00 0.00 H new HETATM 0 H2 ACE A 1 2.169 1.351 -3.277 1.00 0.00 H new HETATM 0 H3 ACE A 1 3.220 0.511 -2.112 1.00 0.00 H new ATOM 7 N ILE A 2 3.675 3.596 -3.263 1.00 0.00 N ATOM 8 CA ILE A 2 4.672 4.620 -3.711 1.00 0.00 C ATOM 9 C ILE A 2 4.489 5.983 -2.966 1.00 0.00 C ATOM 10 O ILE A 2 5.461 6.486 -2.394 1.00 0.00 O ATOM 11 CB ILE A 2 4.792 4.768 -5.275 1.00 0.00 C ATOM 12 CG1 ILE A 2 3.457 5.045 -6.033 1.00 0.00 C ATOM 13 CG2 ILE A 2 5.542 3.562 -5.896 1.00 0.00 C ATOM 14 CD1 ILE A 2 3.610 5.618 -7.452 1.00 0.00 C ATOM 0 H ILE A 2 2.709 3.922 -3.304 1.00 0.00 H new ATOM 0 HA ILE A 2 5.646 4.232 -3.412 1.00 0.00 H new ATOM 0 HB ILE A 2 5.378 5.676 -5.414 1.00 0.00 H new ATOM 0 HG12 ILE A 2 2.894 4.114 -6.094 1.00 0.00 H new ATOM 0 HG13 ILE A 2 2.861 5.740 -5.441 1.00 0.00 H new ATOM 0 HG21 ILE A 2 5.609 3.692 -6.976 1.00 0.00 H new ATOM 0 HG22 ILE A 2 6.545 3.501 -5.475 1.00 0.00 H new ATOM 0 HG23 ILE A 2 4.999 2.643 -5.675 1.00 0.00 H new ATOM 0 HD11 ILE A 2 2.624 5.774 -7.890 1.00 0.00 H new ATOM 0 HD12 ILE A 2 4.140 6.569 -7.405 1.00 0.00 H new ATOM 0 HD13 ILE A 2 4.174 4.918 -8.068 1.00 0.00 H new ATOM 26 N TRP A 3 3.279 6.580 -2.964 1.00 0.00 N ATOM 27 CA TRP A 3 3.007 7.884 -2.291 1.00 0.00 C ATOM 28 C TRP A 3 2.741 7.738 -0.761 1.00 0.00 C ATOM 29 O TRP A 3 3.474 8.334 0.033 1.00 0.00 O ATOM 30 CB TRP A 3 1.870 8.656 -3.025 1.00 0.00 C ATOM 31 CG TRP A 3 2.175 9.074 -4.473 1.00 0.00 C ATOM 32 CD1 TRP A 3 1.587 8.532 -5.636 1.00 0.00 C ATOM 33 CD2 TRP A 3 3.085 10.013 -4.922 1.00 0.00 C ATOM 34 NE1 TRP A 3 2.113 9.111 -6.806 1.00 0.00 N ATOM 35 CE2 TRP A 3 3.043 10.026 -6.339 1.00 0.00 C ATOM 36 CE3 TRP A 3 3.977 10.864 -4.221 1.00 0.00 C ATOM 37 CZ2 TRP A 3 3.896 10.891 -7.066 1.00 0.00 C ATOM 38 CZ3 TRP A 3 4.807 11.709 -4.959 1.00 0.00 C ATOM 39 CH2 TRP A 3 4.767 11.723 -6.360 1.00 0.00 C ATOM 0 H TRP A 3 2.461 6.180 -3.424 1.00 0.00 H new ATOM 0 HA TRP A 3 3.916 8.481 -2.365 1.00 0.00 H new ATOM 0 HB2 TRP A 3 0.975 8.033 -3.027 1.00 0.00 H new ATOM 0 HB3 TRP A 3 1.634 9.551 -2.450 1.00 0.00 H new ATOM 0 HD1 TRP A 3 0.826 7.766 -5.629 1.00 0.00 H new ATOM 0 HE1 TRP A 3 1.867 8.905 -7.774 1.00 0.00 H new ATOM 0 HE3 TRP A 3 4.013 10.858 -3.142 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 3.873 10.907 -8.146 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 5.492 12.364 -4.441 1.00 0.00 H new ATOM 0 HH2 TRP A 3 5.421 12.389 -6.903 1.00 0.00 H new ATOM 50 N GLY A 4 1.709 6.971 -0.361 1.00 0.00 N ATOM 51 CA GLY A 4 1.364 6.753 1.063 1.00 0.00 C ATOM 52 C GLY A 4 0.978 5.286 1.309 1.00 0.00 C ATOM 53 O GLY A 4 1.842 4.474 1.651 1.00 0.00 O ATOM 0 H GLY A 4 1.091 6.485 -1.011 1.00 0.00 H new ATOM 0 HA2 GLY A 4 2.212 7.022 1.693 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.537 7.404 1.346 1.00 0.00 H new ATOM 57 N ASP A 5 -0.315 4.957 1.136 1.00 0.00 N ATOM 58 CA ASP A 5 -0.830 3.572 1.333 1.00 0.00 C ATOM 59 C ASP A 5 -0.603 2.667 0.059 1.00 0.00 C ATOM 60 O ASP A 5 -0.276 3.166 -1.025 1.00 0.00 O ATOM 61 CB ASP A 5 -2.330 3.707 1.752 1.00 0.00 C ATOM 62 CG ASP A 5 -3.009 2.414 2.250 1.00 0.00 C ATOM 63 OD1 ASP A 5 -3.800 1.808 1.522 1.00 0.00 O ATOM 0 H ASP A 5 -1.032 5.628 0.859 1.00 0.00 H new ATOM 0 HA ASP A 5 -0.279 3.054 2.118 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -2.401 4.458 2.539 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -2.893 4.085 0.899 1.00 0.00 H new ATOM 68 N SER A 6 -0.781 1.331 0.180 1.00 0.00 N ATOM 69 CA SER A 6 -0.605 0.379 -0.952 1.00 0.00 C ATOM 70 C SER A 6 -1.734 0.426 -2.032 1.00 0.00 C ATOM 71 O SER A 6 -1.419 0.563 -3.217 1.00 0.00 O ATOM 72 CB SER A 6 -0.396 -1.035 -0.362 1.00 0.00 C ATOM 73 OG SER A 6 -0.019 -1.961 -1.376 1.00 0.00 O ATOM 0 H SER A 6 -1.048 0.881 1.055 1.00 0.00 H new ATOM 0 HA SER A 6 0.276 0.685 -1.515 1.00 0.00 H new ATOM 0 HB2 SER A 6 0.374 -1.001 0.409 1.00 0.00 H new ATOM 0 HB3 SER A 6 -1.314 -1.371 0.119 1.00 0.00 H new ATOM 0 HG SER A 6 0.109 -2.847 -0.978 1.00 0.00 H new ATOM 79 N GLY A 7 -3.019 0.306 -1.639 1.00 0.00 N ATOM 80 CA GLY A 7 -4.163 0.328 -2.586 1.00 0.00 C ATOM 81 C GLY A 7 -4.533 -1.046 -3.190 1.00 0.00 C ATOM 82 O GLY A 7 -4.549 -1.195 -4.414 1.00 0.00 O ATOM 0 H GLY A 7 -3.296 0.192 -0.664 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.036 0.729 -2.070 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.930 1.015 -3.399 1.00 0.00 H new ATOM 86 N LYS A 8 -4.838 -2.030 -2.324 1.00 0.00 N ATOM 87 CA LYS A 8 -5.216 -3.410 -2.734 1.00 0.00 C ATOM 88 C LYS A 8 -5.961 -4.085 -1.540 1.00 0.00 C ATOM 89 O LYS A 8 -7.168 -4.322 -1.637 1.00 0.00 O ATOM 90 CB LYS A 8 -3.996 -4.215 -3.284 1.00 0.00 C ATOM 91 CG LYS A 8 -4.350 -5.590 -3.894 1.00 0.00 C ATOM 92 CD LYS A 8 -3.118 -6.329 -4.453 1.00 0.00 C ATOM 93 CE LYS A 8 -3.477 -7.696 -5.062 1.00 0.00 C ATOM 94 NZ LYS A 8 -2.275 -8.373 -5.591 1.00 0.00 N ATOM 0 H LYS A 8 -4.831 -1.897 -1.313 1.00 0.00 H new ATOM 0 HA LYS A 8 -5.902 -3.384 -3.581 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.495 -3.615 -4.043 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.282 -4.365 -2.474 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.825 -6.209 -3.133 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -5.079 -5.452 -4.693 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.641 -5.710 -5.213 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.390 -6.471 -3.654 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.948 -8.323 -4.305 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -4.205 -7.562 -5.862 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -2.544 -9.292 -5.996 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.841 -7.783 -6.329 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.592 -8.521 -4.820 1.00 0.00 H new ATOM 108 N LEU A 9 -5.247 -4.402 -0.437 1.00 0.00 N ATOM 109 CA LEU A 9 -5.833 -5.036 0.773 1.00 0.00 C ATOM 110 C LEU A 9 -5.145 -4.422 2.030 1.00 0.00 C ATOM 111 O LEU A 9 -5.774 -3.620 2.726 1.00 0.00 O ATOM 112 CB LEU A 9 -5.784 -6.592 0.652 1.00 0.00 C ATOM 113 CG LEU A 9 -6.440 -7.409 1.801 1.00 0.00 C ATOM 114 CD1 LEU A 9 -7.968 -7.216 1.882 1.00 0.00 C ATOM 115 CD2 LEU A 9 -6.113 -8.907 1.653 1.00 0.00 C ATOM 0 H LEU A 9 -4.245 -4.226 -0.357 1.00 0.00 H new ATOM 0 HA LEU A 9 -6.896 -4.820 0.878 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -6.267 -6.875 -0.283 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -4.739 -6.893 0.575 1.00 0.00 H new ATOM 0 HG LEU A 9 -6.017 -7.027 2.730 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -8.367 -7.812 2.703 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -8.193 -6.164 2.054 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -8.425 -7.536 0.946 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -6.580 -9.463 2.466 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -6.494 -9.270 0.699 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -5.033 -9.049 1.690 1.00 0.00 H new ATOM 127 N ILE A 10 -3.873 -4.778 2.315 1.00 0.00 N ATOM 128 CA ILE A 10 -3.111 -4.253 3.484 1.00 0.00 C ATOM 129 C ILE A 10 -2.345 -2.953 3.078 1.00 0.00 C ATOM 130 O ILE A 10 -1.466 -2.980 2.209 1.00 0.00 O ATOM 131 CB ILE A 10 -2.216 -5.379 4.125 1.00 0.00 C ATOM 132 CG1 ILE A 10 -1.539 -4.981 5.470 1.00 0.00 C ATOM 133 CG2 ILE A 10 -1.131 -5.973 3.186 1.00 0.00 C ATOM 134 CD1 ILE A 10 -2.492 -4.672 6.636 1.00 0.00 C ATOM 0 H ILE A 10 -3.341 -5.436 1.746 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.795 -3.959 4.280 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.959 -6.152 4.320 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -0.875 -5.790 5.774 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -0.914 -4.105 5.295 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.568 -6.739 3.719 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.609 -6.416 2.312 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.453 -5.181 2.867 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -1.912 -4.407 7.520 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -3.141 -3.839 6.365 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.100 -5.550 6.851 1.00 0.00 H new HETATM 146 N SET A 11 -2.679 -1.822 3.727 1.00 0.00 N HETATM 147 CA SET A 11 -2.025 -0.504 3.457 1.00 0.00 C HETATM 148 CB SET A 11 -0.586 -0.288 4.043 1.00 0.00 C HETATM 149 OG SET A 11 0.027 0.727 3.701 1.00 0.00 O HETATM 150 NT SET A 11 -2.650 1.990 3.469 1.00 0.00 N HETATM 151 C SET A 11 -2.982 0.617 3.964 1.00 0.00 C HETATM 0 HA SET A 11 -1.861 -0.474 2.380 1.00 0.00 H new HETATM 0 H SET A 11 -1.979 2.682 3.803 1.00 0.00 H new ATOM 157 N THR A 12 -0.046 -1.200 4.882 1.00 0.00 N ATOM 158 CA THR A 12 1.303 -1.067 5.507 1.00 0.00 C ATOM 159 C THR A 12 2.449 -1.084 4.443 1.00 0.00 C ATOM 160 O THR A 12 2.958 -2.138 4.050 1.00 0.00 O ATOM 161 CB THR A 12 1.468 -2.151 6.621 1.00 0.00 C ATOM 162 OG1 THR A 12 0.409 -2.059 7.572 1.00 0.00 O ATOM 163 CG2 THR A 12 2.776 -2.045 7.427 1.00 0.00 C ATOM 0 HA THR A 12 1.384 -0.090 5.983 1.00 0.00 H new ATOM 0 HB THR A 12 1.467 -3.095 6.076 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.401 -1.730 7.129 1.00 0.00 H new ATOM 0 HG21 THR A 12 2.806 -2.835 8.177 1.00 0.00 H new ATOM 0 HG22 THR A 12 3.627 -2.150 6.754 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.821 -1.074 7.921 1.00 0.00 H new ATOM 171 N THR A 13 2.834 0.129 4.010 1.00 0.00 N ATOM 172 CA THR A 13 3.906 0.344 3.000 1.00 0.00 C ATOM 173 C THR A 13 5.233 0.641 3.765 1.00 0.00 C ATOM 174 O THR A 13 5.625 1.796 3.963 1.00 0.00 O ATOM 175 CB THR A 13 3.457 1.464 2.010 1.00 0.00 C ATOM 176 OG1 THR A 13 2.226 1.107 1.385 1.00 0.00 O ATOM 177 CG2 THR A 13 4.455 1.754 0.876 1.00 0.00 C ATOM 0 H THR A 13 2.414 0.996 4.346 1.00 0.00 H new ATOM 0 HA THR A 13 4.087 -0.536 2.384 1.00 0.00 H new ATOM 0 HB THR A 13 3.373 2.357 2.630 1.00 0.00 H new ATOM 0 HG1 THR A 13 1.518 1.061 2.061 1.00 0.00 H new ATOM 0 HG21 THR A 13 4.061 2.545 0.238 1.00 0.00 H new ATOM 0 HG22 THR A 13 5.407 2.072 1.301 1.00 0.00 H new ATOM 0 HG23 THR A 13 4.606 0.851 0.284 1.00 0.00 H new ATOM 185 N ALA A 14 5.914 -0.439 4.187 1.00 0.00 N ATOM 186 CA ALA A 14 7.191 -0.352 4.936 1.00 0.00 C ATOM 187 C ALA A 14 8.393 -0.326 3.962 1.00 0.00 C ATOM 188 O ALA A 14 9.034 -1.321 3.622 1.00 0.00 O ATOM 189 CB ALA A 14 7.244 -1.520 5.938 1.00 0.00 C ATOM 190 OXT ALA A 14 8.655 0.942 3.508 1.00 0.00 O ATOM 0 H ALA A 14 5.601 -1.395 4.022 1.00 0.00 H new ATOM 0 HA ALA A 14 7.249 0.580 5.499 1.00 0.00 H new ATOM 0 HB1 ALA A 14 8.177 -1.475 6.500 1.00 0.00 H new ATOM 0 HB2 ALA A 14 6.402 -1.448 6.626 1.00 0.00 H new ATOM 0 HB3 ALA A 14 7.191 -2.465 5.398 1.00 0.00 H new TER 197 ALA A 14