USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 102 hydrogens (10 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 DAB HD2 : A 11 DAB ND : A 5 GLU CD :(H bumps) USER MOD NoAdj-H: A 11 DAB HD1 : A 11 DAB ND : A 5 GLU CD :(H bumps) USER MOD NoAdj-H: A 11 DAB H2 : A 11 DAB N : A 10 ILE C :(H bumps) USER MOD NoAdj-H: A 11 DAB H : A 11 DAB 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 122:sc= 0.988 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 2.281 13.753 1.808 1.00 0.00 C HETATM 2 O ACE A 1 2.030 13.382 2.956 1.00 0.00 O HETATM 3 CH3 ACE A 1 3.714 14.075 1.394 1.00 0.00 C HETATM 0 H1 ACE A 1 4.012 13.421 0.574 1.00 0.00 H new HETATM 0 H2 ACE A 1 3.774 15.114 1.070 1.00 0.00 H new HETATM 0 H3 ACE A 1 4.381 13.920 2.242 1.00 0.00 H new ATOM 7 N ILE A 2 1.356 13.915 0.853 1.00 0.00 N ATOM 8 CA ILE A 2 -0.097 13.644 1.072 1.00 0.00 C ATOM 9 C ILE A 2 -0.667 13.122 -0.281 1.00 0.00 C ATOM 10 O ILE A 2 -0.987 13.918 -1.170 1.00 0.00 O ATOM 11 CB ILE A 2 -0.851 14.848 1.761 1.00 0.00 C ATOM 12 CG1 ILE A 2 -2.275 14.498 2.287 1.00 0.00 C ATOM 13 CG2 ILE A 2 -0.838 16.222 1.035 1.00 0.00 C ATOM 14 CD1 ILE A 2 -3.434 14.481 1.271 1.00 0.00 C ATOM 0 H ILE A 2 1.577 14.234 -0.090 1.00 0.00 H new ATOM 0 HA ILE A 2 -0.263 12.863 1.814 1.00 0.00 H new ATOM 0 HB ILE A 2 -0.200 15.005 2.621 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -2.226 13.515 2.756 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -2.527 15.213 3.071 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -1.394 16.951 1.625 1.00 0.00 H new ATOM 0 HG22 ILE A 2 0.191 16.561 0.916 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -1.302 16.120 0.054 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -4.362 14.222 1.781 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -3.533 15.466 0.816 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -3.228 13.743 0.496 1.00 0.00 H new ATOM 26 N TRP A 3 -0.773 11.781 -0.447 1.00 0.00 N ATOM 27 CA TRP A 3 -1.296 11.165 -1.698 1.00 0.00 C ATOM 28 C TRP A 3 -1.852 9.761 -1.316 1.00 0.00 C ATOM 29 O TRP A 3 -1.095 8.882 -0.887 1.00 0.00 O ATOM 30 CB TRP A 3 -0.176 11.113 -2.780 1.00 0.00 C ATOM 31 CG TRP A 3 -0.650 11.163 -4.235 1.00 0.00 C ATOM 32 CD1 TRP A 3 -1.006 12.341 -4.932 1.00 0.00 C ATOM 33 CD2 TRP A 3 -0.628 10.163 -5.190 1.00 0.00 C ATOM 34 NE1 TRP A 3 -1.223 12.095 -6.299 1.00 0.00 N ATOM 35 CE2 TRP A 3 -0.964 10.742 -6.442 1.00 0.00 C ATOM 36 CE3 TRP A 3 -0.250 8.803 -5.111 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -0.909 9.962 -7.622 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -0.196 8.054 -6.288 1.00 0.00 C ATOM 39 CH2 TRP A 3 -0.526 8.623 -7.523 1.00 0.00 C ATOM 0 H TRP A 3 -0.505 11.104 0.267 1.00 0.00 H new ATOM 0 HA TRP A 3 -2.101 11.753 -2.139 1.00 0.00 H new ATOM 0 HB2 TRP A 3 0.505 11.947 -2.611 1.00 0.00 H new ATOM 0 HB3 TRP A 3 0.399 10.198 -2.637 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -1.100 13.313 -4.470 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -1.506 12.760 -7.019 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -0.008 8.353 -4.160 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -1.158 10.394 -8.580 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 0.106 7.018 -6.245 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -0.484 8.016 -8.415 1.00 0.00 H new ATOM 50 N GLY A 4 -3.174 9.551 -1.462 1.00 0.00 N ATOM 51 CA GLY A 4 -3.819 8.257 -1.104 1.00 0.00 C ATOM 52 C GLY A 4 -3.927 7.260 -2.272 1.00 0.00 C ATOM 53 O GLY A 4 -4.832 7.379 -3.102 1.00 0.00 O ATOM 0 H GLY A 4 -3.820 10.253 -1.823 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -3.253 7.793 -0.296 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -4.819 8.457 -0.718 1.00 0.00 H new ATOM 57 N GLU A 5 -3.007 6.278 -2.317 1.00 0.00 N ATOM 58 CA GLU A 5 -2.987 5.234 -3.378 1.00 0.00 C ATOM 59 C GLU A 5 -2.247 3.984 -2.806 1.00 0.00 C ATOM 60 O GLU A 5 -1.051 4.058 -2.505 1.00 0.00 O ATOM 61 CB GLU A 5 -2.312 5.780 -4.677 1.00 0.00 C ATOM 62 CG GLU A 5 -2.623 5.060 -6.016 1.00 0.00 C ATOM 63 CD GLU A 5 -2.178 3.590 -6.117 1.00 0.00 C ATOM 64 OE1 GLU A 5 -3.001 2.686 -5.953 1.00 0.00 O ATOM 0 H GLU A 5 -2.260 6.179 -1.629 1.00 0.00 H new ATOM 0 HA GLU A 5 -4.001 4.950 -3.659 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -2.596 6.827 -4.787 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -1.233 5.757 -4.528 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -3.699 5.105 -6.187 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -2.148 5.618 -6.823 1.00 0.00 H new ATOM 71 N SER A 6 -2.961 2.849 -2.650 1.00 0.00 N ATOM 72 CA SER A 6 -2.371 1.567 -2.145 1.00 0.00 C ATOM 73 C SER A 6 -2.770 0.368 -3.081 1.00 0.00 C ATOM 74 O SER A 6 -3.728 0.474 -3.858 1.00 0.00 O ATOM 75 CB SER A 6 -2.740 1.321 -0.657 1.00 0.00 C ATOM 76 OG SER A 6 -4.146 1.191 -0.468 1.00 0.00 O ATOM 0 H SER A 6 -3.956 2.783 -2.866 1.00 0.00 H new ATOM 0 HA SER A 6 -1.284 1.648 -2.177 1.00 0.00 H new ATOM 0 HB2 SER A 6 -2.242 0.417 -0.305 1.00 0.00 H new ATOM 0 HB3 SER A 6 -2.368 2.147 -0.050 1.00 0.00 H new ATOM 0 HG SER A 6 -4.336 1.036 0.481 1.00 0.00 H new ATOM 82 N GLY A 7 -2.058 -0.784 -3.025 1.00 0.00 N ATOM 83 CA GLY A 7 -2.388 -1.939 -3.893 1.00 0.00 C ATOM 84 C GLY A 7 -1.445 -3.133 -3.677 1.00 0.00 C ATOM 85 O GLY A 7 -1.695 -3.963 -2.800 1.00 0.00 O ATOM 0 H GLY A 7 -1.266 -0.937 -2.400 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.414 -2.252 -3.699 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.341 -1.629 -4.937 1.00 0.00 H new ATOM 89 N LYS A 8 -0.369 -3.214 -4.482 1.00 0.00 N ATOM 90 CA LYS A 8 0.635 -4.317 -4.399 1.00 0.00 C ATOM 91 C LYS A 8 1.534 -4.258 -3.121 1.00 0.00 C ATOM 92 O LYS A 8 1.422 -5.142 -2.267 1.00 0.00 O ATOM 93 CB LYS A 8 1.389 -4.497 -5.752 1.00 0.00 C ATOM 94 CG LYS A 8 2.163 -3.285 -6.332 1.00 0.00 C ATOM 95 CD LYS A 8 2.867 -3.601 -7.665 1.00 0.00 C ATOM 96 CE LYS A 8 3.648 -2.394 -8.213 1.00 0.00 C ATOM 97 NZ LYS A 8 4.318 -2.728 -9.483 1.00 0.00 N ATOM 0 H LYS A 8 -0.163 -2.527 -5.207 1.00 0.00 H new ATOM 0 HA LYS A 8 0.090 -5.249 -4.250 1.00 0.00 H new ATOM 0 HB2 LYS A 8 2.098 -5.316 -5.631 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.661 -4.814 -6.498 1.00 0.00 H new ATOM 0 HG2 LYS A 8 1.470 -2.457 -6.481 1.00 0.00 H new ATOM 0 HG3 LYS A 8 2.905 -2.954 -5.605 1.00 0.00 H new ATOM 0 HD2 LYS A 8 3.550 -4.439 -7.523 1.00 0.00 H new ATOM 0 HD3 LYS A 8 2.125 -3.915 -8.400 1.00 0.00 H new ATOM 0 HE2 LYS A 8 2.968 -1.556 -8.366 1.00 0.00 H new ATOM 0 HE3 LYS A 8 4.389 -2.073 -7.481 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 4.837 -1.897 -9.831 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 4.983 -3.512 -9.329 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 3.607 -3.011 -10.187 1.00 0.00 H new ATOM 110 N LEU A 9 2.406 -3.241 -2.992 1.00 0.00 N ATOM 111 CA LEU A 9 3.296 -3.058 -1.809 1.00 0.00 C ATOM 112 C LEU A 9 3.571 -1.543 -1.578 1.00 0.00 C ATOM 113 O LEU A 9 3.223 -1.038 -0.508 1.00 0.00 O ATOM 114 CB LEU A 9 4.517 -4.032 -1.723 1.00 0.00 C ATOM 115 CG LEU A 9 5.804 -3.838 -2.577 1.00 0.00 C ATOM 116 CD1 LEU A 9 6.814 -4.961 -2.268 1.00 0.00 C ATOM 117 CD2 LEU A 9 5.550 -3.787 -4.096 1.00 0.00 C ATOM 0 H LEU A 9 2.521 -2.517 -3.701 1.00 0.00 H new ATOM 0 HA LEU A 9 2.756 -3.399 -0.926 1.00 0.00 H new ATOM 0 HB2 LEU A 9 4.834 -4.044 -0.680 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.138 -5.028 -1.952 1.00 0.00 H new ATOM 0 HG LEU A 9 6.204 -2.864 -2.296 1.00 0.00 H new ATOM 0 HD11 LEU A 9 7.712 -4.818 -2.869 1.00 0.00 H new ATOM 0 HD12 LEU A 9 7.077 -4.933 -1.211 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.368 -5.927 -2.505 1.00 0.00 H new ATOM 0 HD21 LEU A 9 6.497 -3.650 -4.619 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.089 -4.720 -4.419 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.885 -2.955 -4.326 1.00 0.00 H new ATOM 129 N ILE A 10 4.168 -0.818 -2.553 1.00 0.00 N ATOM 130 CA ILE A 10 4.444 0.646 -2.429 1.00 0.00 C ATOM 131 C ILE A 10 3.870 1.318 -3.713 1.00 0.00 C ATOM 132 O ILE A 10 4.572 1.443 -4.723 1.00 0.00 O ATOM 133 CB ILE A 10 5.966 0.934 -2.122 1.00 0.00 C ATOM 134 CG1 ILE A 10 6.433 0.424 -0.722 1.00 0.00 C ATOM 135 CG2 ILE A 10 6.408 2.414 -2.292 1.00 0.00 C ATOM 136 CD1 ILE A 10 5.783 1.087 0.510 1.00 0.00 C ATOM 0 H ILE A 10 4.472 -1.219 -3.440 1.00 0.00 H new ATOM 0 HA ILE A 10 3.946 1.089 -1.566 1.00 0.00 H new ATOM 0 HB ILE A 10 6.464 0.353 -2.898 1.00 0.00 H new ATOM 0 HG12 ILE A 10 6.244 -0.648 -0.670 1.00 0.00 H new ATOM 0 HG13 ILE A 10 7.512 0.561 -0.653 1.00 0.00 H new ATOM 0 HG21 ILE A 10 7.469 2.506 -2.058 1.00 0.00 H new ATOM 0 HG22 ILE A 10 6.235 2.730 -3.321 1.00 0.00 H new ATOM 0 HG23 ILE A 10 5.831 3.046 -1.617 1.00 0.00 H new ATOM 0 HD11 ILE A 10 6.192 0.645 1.419 1.00 0.00 H new ATOM 0 HD12 ILE A 10 5.992 2.157 0.500 1.00 0.00 H new ATOM 0 HD13 ILE A 10 4.705 0.928 0.482 1.00 0.00 H new HETATM 148 N DAB A 11 2.588 1.740 -3.665 1.00 0.00 N HETATM 149 CA DAB A 11 1.917 2.432 -4.806 1.00 0.00 C HETATM 150 C DAB A 11 1.881 4.000 -4.682 1.00 0.00 C HETATM 151 O DAB A 11 1.737 4.659 -5.717 1.00 0.00 O HETATM 152 CB DAB A 11 0.509 1.783 -4.978 1.00 0.00 C HETATM 153 CG DAB A 11 -0.251 2.040 -6.303 1.00 0.00 C HETATM 154 ND DAB A 11 -0.879 3.378 -6.363 1.00 0.00 N HETATM 0 HG3 DAB A 11 0.441 1.932 -7.138 1.00 0.00 H new HETATM 0 HG2 DAB A 11 -1.021 1.278 -6.427 1.00 0.00 H new HETATM 0 HB3 DAB A 11 0.621 0.705 -4.861 1.00 0.00 H new HETATM 0 HB2 DAB A 11 -0.121 2.129 -4.159 1.00 0.00 H new HETATM 0 HA DAB A 11 2.506 2.287 -5.712 1.00 0.00 H new ATOM 162 N THR A 12 2.026 4.621 -3.484 1.00 0.00 N ATOM 163 CA THR A 12 1.969 6.097 -3.317 1.00 0.00 C ATOM 164 C THR A 12 3.229 6.849 -3.847 1.00 0.00 C ATOM 165 O THR A 12 4.372 6.495 -3.540 1.00 0.00 O ATOM 166 CB THR A 12 1.595 6.467 -1.849 1.00 0.00 C ATOM 167 OG1 THR A 12 1.362 7.868 -1.768 1.00 0.00 O ATOM 168 CG2 THR A 12 2.611 6.097 -0.751 1.00 0.00 C ATOM 0 H THR A 12 2.185 4.117 -2.611 1.00 0.00 H new ATOM 0 HA THR A 12 1.169 6.458 -3.963 1.00 0.00 H new ATOM 0 HB THR A 12 0.714 5.859 -1.643 1.00 0.00 H new ATOM 0 HG1 THR A 12 0.452 8.030 -1.443 1.00 0.00 H new ATOM 0 HG21 THR A 12 2.227 6.410 0.220 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.768 5.018 -0.749 1.00 0.00 H new ATOM 0 HG23 THR A 12 3.558 6.601 -0.946 1.00 0.00 H new ATOM 176 N THR A 13 2.974 7.898 -4.646 1.00 0.00 N ATOM 177 CA THR A 13 4.020 8.764 -5.246 1.00 0.00 C ATOM 178 C THR A 13 3.437 10.208 -5.176 1.00 0.00 C ATOM 179 O THR A 13 2.626 10.603 -6.021 1.00 0.00 O ATOM 180 CB THR A 13 4.386 8.297 -6.690 1.00 0.00 C ATOM 181 OG1 THR A 13 4.818 6.939 -6.680 1.00 0.00 O ATOM 182 CG2 THR A 13 5.513 9.116 -7.343 1.00 0.00 C ATOM 0 H THR A 13 2.027 8.178 -4.901 1.00 0.00 H new ATOM 0 HA THR A 13 4.969 8.715 -4.711 1.00 0.00 H new ATOM 0 HB THR A 13 3.473 8.435 -7.269 1.00 0.00 H new ATOM 0 HG1 THR A 13 5.042 6.660 -7.592 1.00 0.00 H new ATOM 0 HG21 THR A 13 5.710 8.731 -8.344 1.00 0.00 H new ATOM 0 HG22 THR A 13 5.212 10.161 -7.409 1.00 0.00 H new ATOM 0 HG23 THR A 13 6.417 9.036 -6.740 1.00 0.00 H new ATOM 190 N ALA A 14 3.856 10.986 -4.158 1.00 0.00 N ATOM 191 CA ALA A 14 3.382 12.379 -3.957 1.00 0.00 C ATOM 192 C ALA A 14 4.178 13.401 -4.800 1.00 0.00 C ATOM 193 O ALA A 14 3.656 14.109 -5.660 1.00 0.00 O ATOM 194 CB ALA A 14 3.422 12.706 -2.452 1.00 0.00 C ATOM 195 OXT ALA A 14 5.515 13.435 -4.490 1.00 0.00 O ATOM 0 H ALA A 14 4.526 10.674 -3.455 1.00 0.00 H new ATOM 0 HA ALA A 14 2.354 12.456 -4.311 1.00 0.00 H new ATOM 0 HB1 ALA A 14 3.076 13.727 -2.292 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.775 12.015 -1.912 1.00 0.00 H new ATOM 0 HB3 ALA A 14 4.444 12.608 -2.085 1.00 0.00 H new TER 202 ALA A 14