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 N :(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 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 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -8.863 -6.418 -3.338 1.00 0.00 C HETATM 2 O ACE A 1 -7.964 -7.153 -3.751 1.00 0.00 O HETATM 3 CH3 ACE A 1 -10.319 -6.707 -3.690 1.00 0.00 C HETATM 0 H1 ACE A 1 -10.890 -6.867 -2.775 1.00 0.00 H new HETATM 0 H2 ACE A 1 -10.737 -5.860 -4.235 1.00 0.00 H new HETATM 0 H3 ACE A 1 -10.372 -7.600 -4.312 1.00 0.00 H new ATOM 7 N ILE A 2 -8.663 -5.334 -2.575 1.00 0.00 N ATOM 8 CA ILE A 2 -7.310 -4.885 -2.122 1.00 0.00 C ATOM 9 C ILE A 2 -7.223 -5.092 -0.573 1.00 0.00 C ATOM 10 O ILE A 2 -8.188 -4.853 0.163 1.00 0.00 O ATOM 11 CB ILE A 2 -6.999 -3.400 -2.549 1.00 0.00 C ATOM 12 CG1 ILE A 2 -7.227 -3.069 -4.059 1.00 0.00 C ATOM 13 CG2 ILE A 2 -5.590 -2.897 -2.132 1.00 0.00 C ATOM 14 CD1 ILE A 2 -6.380 -3.855 -5.077 1.00 0.00 C ATOM 0 H ILE A 2 -9.422 -4.736 -2.248 1.00 0.00 H new ATOM 0 HA ILE A 2 -6.543 -5.485 -2.612 1.00 0.00 H new ATOM 0 HB ILE A 2 -7.753 -2.857 -1.979 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -8.279 -3.239 -4.289 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -7.036 -2.006 -4.207 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -5.458 -1.867 -2.464 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -5.493 -2.943 -1.047 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -4.828 -3.527 -2.591 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -6.633 -3.532 -6.087 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -5.322 -3.669 -4.891 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -6.585 -4.921 -4.975 1.00 0.00 H new ATOM 26 N TRP A 3 -6.034 -5.496 -0.084 1.00 0.00 N ATOM 27 CA TRP A 3 -5.782 -5.727 1.378 1.00 0.00 C ATOM 28 C TRP A 3 -6.063 -4.543 2.363 1.00 0.00 C ATOM 29 O TRP A 3 -6.664 -4.734 3.424 1.00 0.00 O ATOM 30 CB TRP A 3 -4.410 -6.431 1.627 1.00 0.00 C ATOM 31 CG TRP A 3 -3.105 -5.641 1.389 1.00 0.00 C ATOM 32 CD1 TRP A 3 -2.270 -5.742 0.252 1.00 0.00 C ATOM 33 CD2 TRP A 3 -2.436 -4.783 2.253 1.00 0.00 C ATOM 34 NE1 TRP A 3 -1.129 -4.928 0.361 1.00 0.00 N ATOM 35 CE2 TRP A 3 -1.247 -4.352 1.612 1.00 0.00 C ATOM 36 CE3 TRP A 3 -2.720 -4.371 3.583 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -0.333 -3.517 2.296 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -1.815 -3.526 4.227 1.00 0.00 C ATOM 39 CH2 TRP A 3 -0.638 -3.109 3.595 1.00 0.00 C ATOM 0 H TRP A 3 -5.220 -5.674 -0.673 1.00 0.00 H new ATOM 0 HA TRP A 3 -6.579 -6.417 1.656 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -4.401 -6.776 2.661 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -4.377 -7.318 0.995 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -2.484 -6.371 -0.600 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -0.386 -4.794 -0.325 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -3.617 -4.704 4.084 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 0.584 -3.201 1.821 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -2.027 -3.188 5.231 1.00 0.00 H new ATOM 0 HH2 TRP A 3 0.046 -2.460 4.122 1.00 0.00 H new ATOM 50 N GLY A 4 -5.609 -3.349 1.986 1.00 0.00 N ATOM 51 CA GLY A 4 -5.772 -2.104 2.772 1.00 0.00 C ATOM 52 C GLY A 4 -4.656 -1.075 2.479 1.00 0.00 C ATOM 53 O GLY A 4 -3.992 -0.631 3.420 1.00 0.00 O ATOM 0 H GLY A 4 -5.106 -3.206 1.110 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -6.741 -1.659 2.547 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -5.771 -2.345 3.835 1.00 0.00 H new ATOM 57 N GLU A 5 -4.450 -0.687 1.198 1.00 0.00 N ATOM 58 CA GLU A 5 -3.398 0.284 0.796 1.00 0.00 C ATOM 59 C GLU A 5 -3.793 0.817 -0.611 1.00 0.00 C ATOM 60 O GLU A 5 -3.562 0.149 -1.625 1.00 0.00 O ATOM 61 CB GLU A 5 -2.001 -0.403 0.832 1.00 0.00 C ATOM 62 CG GLU A 5 -0.786 0.512 0.540 1.00 0.00 C ATOM 63 CD GLU A 5 0.551 -0.207 0.792 1.00 0.00 C ATOM 64 OE1 GLU A 5 0.847 -0.532 1.944 1.00 0.00 O ATOM 0 H GLU A 5 -5.004 -1.035 0.416 1.00 0.00 H new ATOM 0 HA GLU A 5 -3.326 1.128 1.482 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -1.864 -0.852 1.816 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -2.000 -1.217 0.107 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -0.827 0.849 -0.496 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -0.843 1.402 1.167 1.00 0.00 H new ATOM 71 N SER A 6 -4.402 2.018 -0.658 1.00 0.00 N ATOM 72 CA SER A 6 -4.842 2.654 -1.929 1.00 0.00 C ATOM 73 C SER A 6 -4.662 4.193 -1.809 1.00 0.00 C ATOM 74 O SER A 6 -5.466 4.878 -1.168 1.00 0.00 O ATOM 75 CB SER A 6 -6.301 2.241 -2.244 1.00 0.00 C ATOM 76 OG SER A 6 -6.723 2.773 -3.496 1.00 0.00 O ATOM 0 H SER A 6 -4.604 2.575 0.172 1.00 0.00 H new ATOM 0 HA SER A 6 -4.232 2.314 -2.766 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.379 1.154 -2.262 1.00 0.00 H new ATOM 0 HB3 SER A 6 -6.962 2.595 -1.453 1.00 0.00 H new ATOM 0 HG SER A 6 -7.647 2.498 -3.674 1.00 0.00 H new ATOM 82 N GLY A 7 -3.597 4.721 -2.435 1.00 0.00 N ATOM 83 CA GLY A 7 -3.292 6.170 -2.413 1.00 0.00 C ATOM 84 C GLY A 7 -1.804 6.407 -2.718 1.00 0.00 C ATOM 85 O GLY A 7 -1.417 6.490 -3.886 1.00 0.00 O ATOM 0 H GLY A 7 -2.927 4.166 -2.967 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.908 6.689 -3.147 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.541 6.586 -1.437 1.00 0.00 H new ATOM 89 N LYS A 8 -0.984 6.515 -1.657 1.00 0.00 N ATOM 90 CA LYS A 8 0.484 6.722 -1.786 1.00 0.00 C ATOM 91 C LYS A 8 1.189 5.339 -1.941 1.00 0.00 C ATOM 92 O LYS A 8 0.896 4.392 -1.200 1.00 0.00 O ATOM 93 CB LYS A 8 0.984 7.517 -0.548 1.00 0.00 C ATOM 94 CG LYS A 8 2.430 8.052 -0.668 1.00 0.00 C ATOM 95 CD LYS A 8 2.900 8.793 0.600 1.00 0.00 C ATOM 96 CE LYS A 8 4.366 9.254 0.501 1.00 0.00 C ATOM 97 NZ LYS A 8 4.787 9.950 1.734 1.00 0.00 N ATOM 0 H LYS A 8 -1.309 6.463 -0.691 1.00 0.00 H new ATOM 0 HA LYS A 8 0.725 7.305 -2.675 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.312 8.358 -0.377 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.920 6.875 0.330 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.105 7.220 -0.868 1.00 0.00 H new ATOM 0 HG3 LYS A 8 2.493 8.726 -1.522 1.00 0.00 H new ATOM 0 HD2 LYS A 8 2.260 9.659 0.770 1.00 0.00 H new ATOM 0 HD3 LYS A 8 2.785 8.138 1.464 1.00 0.00 H new ATOM 0 HE2 LYS A 8 5.011 8.393 0.327 1.00 0.00 H new ATOM 0 HE3 LYS A 8 4.485 9.919 -0.355 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 5.778 10.250 1.642 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 4.185 10.785 1.884 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 4.695 9.306 2.545 1.00 0.00 H new ATOM 111 N LEU A 9 2.141 5.244 -2.890 1.00 0.00 N ATOM 112 CA LEU A 9 2.885 3.982 -3.168 1.00 0.00 C ATOM 113 C LEU A 9 4.077 3.787 -2.171 1.00 0.00 C ATOM 114 O LEU A 9 5.238 4.074 -2.478 1.00 0.00 O ATOM 115 CB LEU A 9 3.347 3.953 -4.663 1.00 0.00 C ATOM 116 CG LEU A 9 2.315 3.710 -5.812 1.00 0.00 C ATOM 117 CD1 LEU A 9 1.235 4.802 -5.955 1.00 0.00 C ATOM 118 CD2 LEU A 9 3.060 3.570 -7.156 1.00 0.00 C ATOM 0 H LEU A 9 2.420 6.025 -3.484 1.00 0.00 H new ATOM 0 HA LEU A 9 2.215 3.137 -3.009 1.00 0.00 H new ATOM 0 HB2 LEU A 9 3.835 4.906 -4.867 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.110 3.179 -4.748 1.00 0.00 H new ATOM 0 HG LEU A 9 1.790 2.794 -5.541 1.00 0.00 H new ATOM 0 HD11 LEU A 9 0.566 4.547 -6.777 1.00 0.00 H new ATOM 0 HD12 LEU A 9 0.663 4.871 -5.030 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.712 5.761 -6.160 1.00 0.00 H new ATOM 0 HD21 LEU A 9 2.339 3.401 -7.956 1.00 0.00 H new ATOM 0 HD22 LEU A 9 3.619 4.483 -7.359 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.749 2.727 -7.104 1.00 0.00 H new ATOM 130 N ILE A 10 3.748 3.284 -0.969 1.00 0.00 N ATOM 131 CA ILE A 10 4.717 2.997 0.128 1.00 0.00 C ATOM 132 C ILE A 10 4.244 1.687 0.847 1.00 0.00 C ATOM 133 O ILE A 10 3.943 1.690 2.045 1.00 0.00 O ATOM 134 CB ILE A 10 4.947 4.236 1.080 1.00 0.00 C ATOM 135 CG1 ILE A 10 3.716 5.087 1.537 1.00 0.00 C ATOM 136 CG2 ILE A 10 6.014 5.197 0.499 1.00 0.00 C ATOM 137 CD1 ILE A 10 2.723 4.426 2.504 1.00 0.00 C ATOM 0 H ILE A 10 2.786 3.058 -0.718 1.00 0.00 H new ATOM 0 HA ILE A 10 5.714 2.822 -0.276 1.00 0.00 H new ATOM 0 HB ILE A 10 5.270 3.732 1.991 1.00 0.00 H new ATOM 0 HG12 ILE A 10 4.090 5.996 2.007 1.00 0.00 H new ATOM 0 HG13 ILE A 10 3.167 5.392 0.646 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.151 6.040 1.176 1.00 0.00 H new ATOM 0 HG22 ILE A 10 6.959 4.666 0.385 1.00 0.00 H new ATOM 0 HG23 ILE A 10 5.684 5.562 -0.473 1.00 0.00 H new ATOM 0 HD11 ILE A 10 1.921 5.126 2.737 1.00 0.00 H new ATOM 0 HD12 ILE A 10 2.302 3.534 2.040 1.00 0.00 H new ATOM 0 HD13 ILE A 10 3.240 4.148 3.422 1.00 0.00 H new HETATM 149 N SET A 11 4.228 0.543 0.126 1.00 0.00 N HETATM 150 CA SET A 11 3.753 -0.757 0.678 1.00 0.00 C HETATM 151 CB SET A 11 4.920 -1.787 0.795 1.00 0.00 C HETATM 152 OG SET A 11 5.063 -2.660 -0.069 1.00 0.00 O HETATM 153 NT SET A 11 1.336 -0.459 -0.270 1.00 0.00 N HETATM 154 C SET A 11 2.565 -1.295 -0.183 1.00 0.00 C HETATM 0 HA SET A 11 3.386 -0.599 1.692 1.00 0.00 H new ATOM 160 N THR A 12 5.757 -1.713 1.859 1.00 0.00 N ATOM 161 CA THR A 12 6.881 -2.680 2.074 1.00 0.00 C ATOM 162 C THR A 12 6.468 -4.163 2.397 1.00 0.00 C ATOM 163 O THR A 12 7.216 -5.079 2.044 1.00 0.00 O ATOM 164 CB THR A 12 7.896 -2.078 3.095 1.00 0.00 C ATOM 165 OG1 THR A 12 9.092 -2.850 3.089 1.00 0.00 O ATOM 166 CG2 THR A 12 7.422 -1.963 4.558 1.00 0.00 C ATOM 0 HA THR A 12 7.370 -2.799 1.107 1.00 0.00 H new ATOM 0 HB THR A 12 8.037 -1.055 2.747 1.00 0.00 H new ATOM 0 HG1 THR A 12 9.730 -2.470 3.729 1.00 0.00 H new ATOM 0 HG21 THR A 12 8.217 -1.531 5.165 1.00 0.00 H new ATOM 0 HG22 THR A 12 6.541 -1.323 4.606 1.00 0.00 H new ATOM 0 HG23 THR A 12 7.173 -2.953 4.939 1.00 0.00 H new ATOM 174 N THR A 13 5.318 -4.393 3.066 1.00 0.00 N ATOM 175 CA THR A 13 4.818 -5.755 3.415 1.00 0.00 C ATOM 176 C THR A 13 3.266 -5.797 3.248 1.00 0.00 C ATOM 177 O THR A 13 2.553 -4.859 3.626 1.00 0.00 O ATOM 178 CB THR A 13 5.335 -6.245 4.805 1.00 0.00 C ATOM 179 OG1 THR A 13 5.058 -7.635 4.938 1.00 0.00 O ATOM 180 CG2 THR A 13 4.788 -5.544 6.065 1.00 0.00 C ATOM 0 H THR A 13 4.704 -3.643 3.383 1.00 0.00 H new ATOM 0 HA THR A 13 5.234 -6.482 2.717 1.00 0.00 H new ATOM 0 HB THR A 13 6.395 -5.994 4.780 1.00 0.00 H new ATOM 0 HG1 THR A 13 5.381 -7.951 5.808 1.00 0.00 H new ATOM 0 HG21 THR A 13 5.236 -5.990 6.953 1.00 0.00 H new ATOM 0 HG22 THR A 13 5.035 -4.483 6.027 1.00 0.00 H new ATOM 0 HG23 THR A 13 3.705 -5.663 6.106 1.00 0.00 H new ATOM 188 N ALA A 14 2.748 -6.914 2.699 1.00 0.00 N ATOM 189 CA ALA A 14 1.295 -7.101 2.468 1.00 0.00 C ATOM 190 C ALA A 14 0.555 -7.541 3.753 1.00 0.00 C ATOM 191 O ALA A 14 0.509 -8.703 4.160 1.00 0.00 O ATOM 192 CB ALA A 14 1.098 -8.092 1.307 1.00 0.00 C ATOM 193 OXT ALA A 14 -0.034 -6.483 4.397 1.00 0.00 O ATOM 0 H ALA A 14 3.317 -7.708 2.404 1.00 0.00 H new ATOM 0 HA ALA A 14 0.850 -6.145 2.191 1.00 0.00 H new ATOM 0 HB1 ALA A 14 0.032 -8.237 1.129 1.00 0.00 H new ATOM 0 HB2 ALA A 14 1.566 -7.695 0.406 1.00 0.00 H new ATOM 0 HB3 ALA A 14 1.556 -9.048 1.563 1.00 0.00 H new TER 200 ALA A 14