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 5 SET HG : A 5 SET OG : A 5 SET CB :(short bond) USER MOD NoAdj-H: A 5 SET HB3 : A 5 SET CB : A 6 SER N :(H bumps) USER MOD NoAdj-H: A 5 SET HB2 : A 5 SET CB : A 6 SER N :(H bumps) USER MOD NoAdj-H: A 5 SET HA : A 5 SET CA : A 5 SET N :(H bumps) USER MOD NoAdj-H: A 5 SET H2 : A 5 SET NT : A 11 GLU CD :(H bumps) USER MOD NoAdj-H: A 5 SET H2 : A 5 SET N : A 4 GLY C :(H bumps) USER MOD NoAdj-H: A 5 SET H : A 5 SET NT : A 5 SET C :(H bumps) USER MOD NoAdj-H: A 5 SET H : A 5 SET N : A 4 GLY C :(H bumps) USER MOD Single : A 6 SER OG : rot 23:sc= 0.132 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 7.599 8.219 -2.479 1.00 0.00 C HETATM 2 O ACE A 1 6.719 7.595 -3.076 1.00 0.00 O HETATM 3 CH3 ACE A 1 7.654 9.742 -2.555 1.00 0.00 C HETATM 0 H1 ACE A 1 7.557 10.160 -1.553 1.00 0.00 H new HETATM 0 H2 ACE A 1 8.606 10.051 -2.986 1.00 0.00 H new HETATM 0 H3 ACE A 1 6.838 10.105 -3.180 1.00 0.00 H new ATOM 7 N ILE A 2 8.560 7.650 -1.740 1.00 0.00 N ATOM 8 CA ILE A 2 8.676 6.173 -1.540 1.00 0.00 C ATOM 9 C ILE A 2 8.404 5.922 -0.027 1.00 0.00 C ATOM 10 O ILE A 2 9.121 6.435 0.840 1.00 0.00 O ATOM 11 CB ILE A 2 10.053 5.606 -2.052 1.00 0.00 C ATOM 12 CG1 ILE A 2 10.370 5.874 -3.558 1.00 0.00 C ATOM 13 CG2 ILE A 2 10.240 4.095 -1.753 1.00 0.00 C ATOM 14 CD1 ILE A 2 9.373 5.324 -4.596 1.00 0.00 C ATOM 0 H ILE A 2 9.283 8.185 -1.260 1.00 0.00 H new ATOM 0 HA ILE A 2 7.948 5.627 -2.140 1.00 0.00 H new ATOM 0 HB ILE A 2 10.772 6.183 -1.470 1.00 0.00 H new ATOM 0 HG12 ILE A 2 10.446 6.952 -3.701 1.00 0.00 H new ATOM 0 HG13 ILE A 2 11.352 5.454 -3.777 1.00 0.00 H new ATOM 0 HG21 ILE A 2 11.208 3.766 -2.131 1.00 0.00 H new ATOM 0 HG22 ILE A 2 10.195 3.929 -0.677 1.00 0.00 H new ATOM 0 HG23 ILE A 2 9.448 3.527 -2.241 1.00 0.00 H new ATOM 0 HD11 ILE A 2 9.713 5.581 -5.599 1.00 0.00 H new ATOM 0 HD12 ILE A 2 9.309 4.240 -4.501 1.00 0.00 H new ATOM 0 HD13 ILE A 2 8.390 5.762 -4.424 1.00 0.00 H new ATOM 26 N TRP A 3 7.368 5.114 0.270 1.00 0.00 N ATOM 27 CA TRP A 3 6.962 4.794 1.667 1.00 0.00 C ATOM 28 C TRP A 3 6.473 3.317 1.650 1.00 0.00 C ATOM 29 O TRP A 3 5.412 3.003 1.098 1.00 0.00 O ATOM 30 CB TRP A 3 5.882 5.734 2.295 1.00 0.00 C ATOM 31 CG TRP A 3 5.713 7.146 1.721 1.00 0.00 C ATOM 32 CD1 TRP A 3 6.450 8.299 2.040 1.00 0.00 C ATOM 33 CD2 TRP A 3 4.912 7.495 0.656 1.00 0.00 C ATOM 34 NE1 TRP A 3 6.097 9.385 1.213 1.00 0.00 N ATOM 35 CE2 TRP A 3 5.142 8.858 0.357 1.00 0.00 C ATOM 36 CE3 TRP A 3 4.077 6.703 -0.169 1.00 0.00 C ATOM 37 CZ2 TRP A 3 4.518 9.448 -0.767 1.00 0.00 C ATOM 38 CZ3 TRP A 3 3.464 7.307 -1.266 1.00 0.00 C ATOM 39 CH2 TRP A 3 3.681 8.660 -1.562 1.00 0.00 C ATOM 0 H TRP A 3 6.789 4.665 -0.439 1.00 0.00 H new ATOM 0 HA TRP A 3 7.826 4.951 2.312 1.00 0.00 H new ATOM 0 HB2 TRP A 3 4.919 5.229 2.219 1.00 0.00 H new ATOM 0 HB3 TRP A 3 6.107 5.833 3.357 1.00 0.00 H new ATOM 0 HD1 TRP A 3 7.194 8.347 2.821 1.00 0.00 H new ATOM 0 HE1 TRP A 3 6.460 10.338 1.239 1.00 0.00 H new ATOM 0 HE3 TRP A 3 3.919 5.657 0.046 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 4.685 10.488 -1.006 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 2.811 6.723 -1.898 1.00 0.00 H new ATOM 0 HH2 TRP A 3 3.193 9.101 -2.419 1.00 0.00 H new ATOM 50 N GLY A 4 7.262 2.427 2.261 1.00 0.00 N ATOM 51 CA GLY A 4 6.953 0.982 2.330 1.00 0.00 C ATOM 52 C GLY A 4 6.425 0.521 3.698 1.00 0.00 C ATOM 53 O GLY A 4 7.189 -0.022 4.501 1.00 0.00 O ATOM 0 H GLY A 4 8.135 2.681 2.724 1.00 0.00 H new ATOM 0 HA2 GLY A 4 6.213 0.742 1.567 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.853 0.416 2.090 1.00 0.00 H new HETATM 57 N SET A 5 5.115 0.714 3.938 1.00 0.00 N HETATM 58 CA SET A 5 4.451 0.304 5.210 1.00 0.00 C HETATM 59 CB SET A 5 4.153 -1.229 5.159 1.00 0.00 C HETATM 60 OG SET A 5 3.632 -1.743 4.163 1.00 0.00 O HETATM 61 NT SET A 5 3.134 2.580 5.690 1.00 0.00 N HETATM 62 C SET A 5 3.115 1.101 5.472 1.00 0.00 C HETATM 0 HA SET A 5 5.129 0.534 6.032 1.00 0.00 H new ATOM 68 N SER A 6 4.464 -1.948 6.259 1.00 0.00 N ATOM 69 CA SER A 6 4.284 -3.423 6.363 1.00 0.00 C ATOM 70 C SER A 6 2.828 -3.944 6.145 1.00 0.00 C ATOM 71 O SER A 6 1.910 -3.559 6.878 1.00 0.00 O ATOM 72 CB SER A 6 4.849 -3.898 7.724 1.00 0.00 C ATOM 73 OG SER A 6 4.123 -3.364 8.830 1.00 0.00 O ATOM 0 HA SER A 6 4.839 -3.857 5.531 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.821 -4.987 7.766 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.895 -3.603 7.803 1.00 0.00 H new ATOM 0 HG SER A 6 3.221 -3.113 8.539 1.00 0.00 H new ATOM 79 N GLY A 7 2.641 -4.816 5.135 1.00 0.00 N ATOM 80 CA GLY A 7 1.317 -5.390 4.805 1.00 0.00 C ATOM 81 C GLY A 7 0.577 -4.582 3.724 1.00 0.00 C ATOM 82 O GLY A 7 0.586 -4.952 2.547 1.00 0.00 O ATOM 0 H GLY A 7 3.394 -5.141 4.529 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.445 -6.417 4.463 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.706 -5.429 5.707 1.00 0.00 H new ATOM 86 N LYS A 8 -0.069 -3.488 4.156 1.00 0.00 N ATOM 87 CA LYS A 8 -0.830 -2.577 3.281 1.00 0.00 C ATOM 88 C LYS A 8 -0.007 -1.262 3.179 1.00 0.00 C ATOM 89 O LYS A 8 0.080 -0.479 4.132 1.00 0.00 O ATOM 90 CB LYS A 8 -2.226 -2.390 3.927 1.00 0.00 C ATOM 91 CG LYS A 8 -3.242 -1.627 3.051 1.00 0.00 C ATOM 92 CD LYS A 8 -4.548 -1.282 3.791 1.00 0.00 C ATOM 93 CE LYS A 8 -5.445 -2.496 4.107 1.00 0.00 C ATOM 94 NZ LYS A 8 -6.716 -2.070 4.729 1.00 0.00 N ATOM 0 H LYS A 8 -0.079 -3.206 5.136 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.985 -2.951 2.269 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.636 -3.371 4.165 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.107 -1.857 4.870 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.782 -0.706 2.692 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.478 -2.229 2.173 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.299 -0.778 4.725 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -5.116 -0.574 3.188 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.652 -3.048 3.190 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -4.919 -3.177 4.776 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -7.301 -2.906 4.931 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -6.516 -1.564 5.616 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -7.227 -1.440 4.078 1.00 0.00 H new ATOM 108 N LEU A 9 0.586 -1.049 1.997 1.00 0.00 N ATOM 109 CA LEU A 9 1.420 0.150 1.695 1.00 0.00 C ATOM 110 C LEU A 9 0.494 1.381 1.427 1.00 0.00 C ATOM 111 O LEU A 9 0.076 1.623 0.289 1.00 0.00 O ATOM 112 CB LEU A 9 2.381 -0.127 0.497 1.00 0.00 C ATOM 113 CG LEU A 9 3.632 -1.022 0.741 1.00 0.00 C ATOM 114 CD1 LEU A 9 3.321 -2.524 0.894 1.00 0.00 C ATOM 115 CD2 LEU A 9 4.657 -0.838 -0.399 1.00 0.00 C ATOM 0 H LEU A 9 0.508 -1.697 1.213 1.00 0.00 H new ATOM 0 HA LEU A 9 2.047 0.377 2.557 1.00 0.00 H new ATOM 0 HB2 LEU A 9 1.795 -0.586 -0.299 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.730 0.835 0.122 1.00 0.00 H new ATOM 0 HG LEU A 9 4.041 -0.686 1.694 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.248 -3.072 1.061 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.654 -2.673 1.743 1.00 0.00 H new ATOM 0 HD13 LEU A 9 2.841 -2.890 -0.013 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.525 -1.470 -0.213 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.200 -1.119 -1.348 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.970 0.205 -0.442 1.00 0.00 H new ATOM 127 N ILE A 10 0.167 2.142 2.491 1.00 0.00 N ATOM 128 CA ILE A 10 -0.721 3.334 2.402 1.00 0.00 C ATOM 129 C ILE A 10 -0.347 4.364 3.517 1.00 0.00 C ATOM 130 O ILE A 10 -0.981 4.424 4.574 1.00 0.00 O ATOM 131 CB ILE A 10 -2.241 2.913 2.326 1.00 0.00 C ATOM 132 CG1 ILE A 10 -3.205 4.072 1.944 1.00 0.00 C ATOM 133 CG2 ILE A 10 -2.793 2.177 3.574 1.00 0.00 C ATOM 134 CD1 ILE A 10 -3.001 4.633 0.529 1.00 0.00 C ATOM 0 H ILE A 10 0.506 1.955 3.435 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.556 3.863 1.463 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.223 2.191 1.510 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -4.232 3.718 2.036 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.081 4.882 2.663 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -3.844 1.933 3.418 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.228 1.259 3.735 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.696 2.820 4.448 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.716 5.436 0.350 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.987 5.022 0.434 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.155 3.840 -0.203 1.00 0.00 H new ATOM 146 N GLU A 11 0.700 5.175 3.275 1.00 0.00 N ATOM 147 CA GLU A 11 1.155 6.225 4.227 1.00 0.00 C ATOM 148 C GLU A 11 1.758 7.405 3.386 1.00 0.00 C ATOM 149 O GLU A 11 2.983 7.537 3.314 1.00 0.00 O ATOM 150 CB GLU A 11 2.051 5.681 5.385 1.00 0.00 C ATOM 151 CG GLU A 11 3.382 4.954 5.072 1.00 0.00 C ATOM 152 CD GLU A 11 3.294 3.464 4.686 1.00 0.00 C ATOM 153 OE1 GLU A 11 3.480 3.138 3.511 1.00 0.00 O ATOM 0 H GLU A 11 1.256 5.128 2.421 1.00 0.00 H new ATOM 0 HA GLU A 11 0.308 6.617 4.791 1.00 0.00 H new ATOM 0 HB2 GLU A 11 2.290 6.526 6.031 1.00 0.00 H new ATOM 0 HB3 GLU A 11 1.439 4.995 5.970 1.00 0.00 H new ATOM 0 HG2 GLU A 11 3.875 5.486 4.258 1.00 0.00 H new ATOM 0 HG3 GLU A 11 4.028 5.040 5.946 1.00 0.00 H new ATOM 160 N THR A 12 0.928 8.275 2.747 1.00 0.00 N ATOM 161 CA THR A 12 1.431 9.426 1.917 1.00 0.00 C ATOM 162 C THR A 12 1.883 10.626 2.830 1.00 0.00 C ATOM 163 O THR A 12 1.188 11.645 2.915 1.00 0.00 O ATOM 164 CB THR A 12 0.393 9.843 0.815 1.00 0.00 C ATOM 165 OG1 THR A 12 0.012 8.705 0.045 1.00 0.00 O ATOM 166 CG2 THR A 12 0.889 10.905 -0.198 1.00 0.00 C ATOM 0 H THR A 12 -0.089 8.209 2.785 1.00 0.00 H new ATOM 0 HA THR A 12 2.319 9.096 1.378 1.00 0.00 H new ATOM 0 HB THR A 12 -0.430 10.279 1.382 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.637 8.975 -0.638 1.00 0.00 H new ATOM 0 HG21 THR A 12 0.097 11.122 -0.915 1.00 0.00 H new ATOM 0 HG22 THR A 12 1.157 11.818 0.334 1.00 0.00 H new ATOM 0 HG23 THR A 12 1.763 10.524 -0.727 1.00 0.00 H new ATOM 174 N THR A 13 3.048 10.511 3.508 1.00 0.00 N ATOM 175 CA THR A 13 3.586 11.590 4.393 1.00 0.00 C ATOM 176 C THR A 13 4.363 12.641 3.537 1.00 0.00 C ATOM 177 O THR A 13 3.882 13.769 3.391 1.00 0.00 O ATOM 178 CB THR A 13 4.390 10.995 5.596 1.00 0.00 C ATOM 179 OG1 THR A 13 3.632 9.987 6.260 1.00 0.00 O ATOM 180 CG2 THR A 13 4.767 12.038 6.664 1.00 0.00 C ATOM 0 H THR A 13 3.641 9.682 3.464 1.00 0.00 H new ATOM 0 HA THR A 13 2.764 12.131 4.861 1.00 0.00 H new ATOM 0 HB THR A 13 5.302 10.596 5.151 1.00 0.00 H new ATOM 0 HG1 THR A 13 4.152 9.626 7.008 1.00 0.00 H new ATOM 0 HG21 THR A 13 5.322 11.553 7.467 1.00 0.00 H new ATOM 0 HG22 THR A 13 5.385 12.814 6.213 1.00 0.00 H new ATOM 0 HG23 THR A 13 3.861 12.487 7.070 1.00 0.00 H new ATOM 188 N ALA A 14 5.534 12.280 2.971 1.00 0.00 N ATOM 189 CA ALA A 14 6.348 13.193 2.134 1.00 0.00 C ATOM 190 C ALA A 14 5.955 13.038 0.645 1.00 0.00 C ATOM 191 O ALA A 14 6.580 12.361 -0.173 1.00 0.00 O ATOM 192 CB ALA A 14 7.836 12.901 2.407 1.00 0.00 C ATOM 193 OXT ALA A 14 4.812 13.735 0.343 1.00 0.00 O ATOM 0 H ALA A 14 5.942 11.352 3.079 1.00 0.00 H new ATOM 0 HA ALA A 14 6.161 14.236 2.388 1.00 0.00 H new ATOM 0 HB1 ALA A 14 8.454 13.563 1.800 1.00 0.00 H new ATOM 0 HB2 ALA A 14 8.052 13.069 3.462 1.00 0.00 H new ATOM 0 HB3 ALA A 14 8.056 11.864 2.152 1.00 0.00 H new TER 200 ALA A 14