USER MOD reduce.3.24.130724 H: found=0, std=0, add=94, rem=0, adj=4 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 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 ASP CG :(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 N : A 4 GLY C :(H bumps) USER MOD Single : A 6 SER OG : rot 5:sc= 0.348 USER MOD Single : A 8 LYS NZ :NH3+ -156:sc= 0 (180deg=-0.366) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot -117:sc= 0.772 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -6.809 2.263 -4.268 1.00 0.00 C HETATM 2 O ACE A 1 -6.148 2.006 -5.276 1.00 0.00 O HETATM 3 CH3 ACE A 1 -7.931 3.294 -4.322 1.00 0.00 C HETATM 0 H1 ACE A 1 -8.875 2.819 -4.053 1.00 0.00 H new HETATM 0 H2 ACE A 1 -7.718 4.101 -3.621 1.00 0.00 H new HETATM 0 H3 ACE A 1 -8.004 3.700 -5.331 1.00 0.00 H new ATOM 7 N ILE A 2 -6.611 1.683 -3.074 1.00 0.00 N ATOM 8 CA ILE A 2 -5.561 0.646 -2.837 1.00 0.00 C ATOM 9 C ILE A 2 -6.130 -0.767 -3.163 1.00 0.00 C ATOM 10 O ILE A 2 -7.235 -1.118 -2.735 1.00 0.00 O ATOM 11 CB ILE A 2 -4.873 0.763 -1.427 1.00 0.00 C ATOM 12 CG1 ILE A 2 -5.788 0.649 -0.165 1.00 0.00 C ATOM 13 CG2 ILE A 2 -4.014 2.050 -1.337 1.00 0.00 C ATOM 14 CD1 ILE A 2 -6.044 -0.780 0.342 1.00 0.00 C ATOM 0 H ILE A 2 -7.161 1.908 -2.245 1.00 0.00 H new ATOM 0 HA ILE A 2 -4.737 0.827 -3.527 1.00 0.00 H new ATOM 0 HB ILE A 2 -4.257 -0.135 -1.387 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -5.337 1.227 0.642 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -6.748 1.113 -0.391 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -3.549 2.109 -0.353 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -3.240 2.025 -2.104 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -4.649 2.923 -1.491 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -6.690 -0.745 1.220 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -6.528 -1.363 -0.441 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -5.096 -1.247 0.608 1.00 0.00 H new ATOM 26 N TRP A 3 -5.369 -1.563 -3.939 1.00 0.00 N ATOM 27 CA TRP A 3 -5.793 -2.929 -4.357 1.00 0.00 C ATOM 28 C TRP A 3 -4.580 -3.884 -4.199 1.00 0.00 C ATOM 29 O TRP A 3 -3.597 -3.789 -4.943 1.00 0.00 O ATOM 30 CB TRP A 3 -6.341 -2.950 -5.814 1.00 0.00 C ATOM 31 CG TRP A 3 -7.478 -1.962 -6.137 1.00 0.00 C ATOM 32 CD1 TRP A 3 -8.736 -1.914 -5.501 1.00 0.00 C ATOM 33 CD2 TRP A 3 -7.443 -0.851 -6.965 1.00 0.00 C ATOM 34 NE1 TRP A 3 -9.498 -0.808 -5.921 1.00 0.00 N ATOM 35 CE2 TRP A 3 -8.673 -0.158 -6.823 1.00 0.00 C ATOM 36 CE3 TRP A 3 -6.416 -0.326 -7.794 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -8.884 1.062 -7.508 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -6.653 0.874 -8.467 1.00 0.00 C ATOM 39 CH2 TRP A 3 -7.867 1.557 -8.326 1.00 0.00 C ATOM 0 H TRP A 3 -4.453 -1.289 -4.294 1.00 0.00 H new ATOM 0 HA TRP A 3 -6.614 -3.260 -3.721 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -5.512 -2.749 -6.493 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -6.694 -3.958 -6.031 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -9.075 -2.640 -4.777 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -10.439 -0.546 -5.629 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -5.474 -0.843 -7.901 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -9.814 1.600 -7.400 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -5.886 1.283 -9.108 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -8.019 2.483 -8.860 1.00 0.00 H new ATOM 50 N GLY A 4 -4.659 -4.793 -3.210 1.00 0.00 N ATOM 51 CA GLY A 4 -3.581 -5.772 -2.920 1.00 0.00 C ATOM 52 C GLY A 4 -2.331 -5.121 -2.298 1.00 0.00 C ATOM 53 O GLY A 4 -2.346 -4.743 -1.123 1.00 0.00 O ATOM 0 H GLY A 4 -5.464 -4.874 -2.589 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -3.963 -6.535 -2.241 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -3.299 -6.279 -3.843 1.00 0.00 H new HETATM 57 N SET A 5 -1.263 -5.007 -3.108 1.00 0.00 N HETATM 58 CA SET A 5 0.006 -4.364 -2.681 1.00 0.00 C HETATM 59 CB SET A 5 0.017 -2.961 -3.355 1.00 0.00 C HETATM 60 OG SET A 5 0.365 -2.827 -4.534 1.00 0.00 O HETATM 61 NT SET A 5 2.425 -4.876 -2.264 1.00 0.00 N HETATM 62 C SET A 5 1.224 -5.265 -3.041 1.00 0.00 C HETATM 0 HA SET A 5 0.080 -4.239 -1.601 1.00 0.00 H new HETATM 0 H SET A 5 3.143 -4.204 -2.536 1.00 0.00 H new ATOM 68 N SER A 6 -0.413 -1.930 -2.604 1.00 0.00 N ATOM 69 CA SER A 6 -0.504 -0.536 -3.106 1.00 0.00 C ATOM 70 C SER A 6 -0.423 0.427 -1.893 1.00 0.00 C ATOM 71 O SER A 6 -1.127 0.258 -0.889 1.00 0.00 O ATOM 72 CB SER A 6 -1.837 -0.299 -3.862 1.00 0.00 C ATOM 73 OG SER A 6 -1.897 -1.038 -5.077 1.00 0.00 O ATOM 0 HA SER A 6 0.316 -0.354 -3.801 1.00 0.00 H new ATOM 0 HB2 SER A 6 -2.673 -0.584 -3.222 1.00 0.00 H new ATOM 0 HB3 SER A 6 -1.948 0.764 -4.078 1.00 0.00 H new ATOM 0 HG SER A 6 -1.106 -1.612 -5.150 1.00 0.00 H new ATOM 79 N GLY A 7 0.428 1.454 -2.011 1.00 0.00 N ATOM 80 CA GLY A 7 0.607 2.456 -0.941 1.00 0.00 C ATOM 81 C GLY A 7 1.734 3.428 -1.306 1.00 0.00 C ATOM 82 O GLY A 7 1.494 4.422 -1.998 1.00 0.00 O ATOM 0 H GLY A 7 1.006 1.617 -2.836 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.322 3.006 -0.789 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.839 1.956 -0.000 1.00 0.00 H new ATOM 86 N LYS A 8 2.951 3.138 -0.816 1.00 0.00 N ATOM 87 CA LYS A 8 4.156 3.976 -1.086 1.00 0.00 C ATOM 88 C LYS A 8 5.400 3.077 -0.811 1.00 0.00 C ATOM 89 O LYS A 8 5.811 2.337 -1.710 1.00 0.00 O ATOM 90 CB LYS A 8 4.097 5.361 -0.361 1.00 0.00 C ATOM 91 CG LYS A 8 5.222 6.345 -0.760 1.00 0.00 C ATOM 92 CD LYS A 8 5.102 7.774 -0.181 1.00 0.00 C ATOM 93 CE LYS A 8 5.419 7.948 1.320 1.00 0.00 C ATOM 94 NZ LYS A 8 4.281 7.602 2.200 1.00 0.00 N ATOM 0 H LYS A 8 3.138 2.327 -0.226 1.00 0.00 H new ATOM 0 HA LYS A 8 4.216 4.296 -2.126 1.00 0.00 H new ATOM 0 HB2 LYS A 8 3.134 5.826 -0.572 1.00 0.00 H new ATOM 0 HB3 LYS A 8 4.142 5.195 0.715 1.00 0.00 H new ATOM 0 HG2 LYS A 8 6.176 5.924 -0.444 1.00 0.00 H new ATOM 0 HG3 LYS A 8 5.249 6.415 -1.847 1.00 0.00 H new ATOM 0 HD2 LYS A 8 5.768 8.426 -0.746 1.00 0.00 H new ATOM 0 HD3 LYS A 8 4.086 8.127 -0.356 1.00 0.00 H new ATOM 0 HE2 LYS A 8 6.273 7.323 1.579 1.00 0.00 H new ATOM 0 HE3 LYS A 8 5.712 8.981 1.505 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 4.382 8.098 3.109 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 3.391 7.889 1.745 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 4.270 6.575 2.365 1.00 0.00 H new ATOM 108 N LEU A 9 5.994 3.128 0.401 1.00 0.00 N ATOM 109 CA LEU A 9 7.168 2.285 0.773 1.00 0.00 C ATOM 110 C LEU A 9 6.750 0.840 1.220 1.00 0.00 C ATOM 111 O LEU A 9 7.450 -0.108 0.852 1.00 0.00 O ATOM 112 CB LEU A 9 8.071 3.069 1.778 1.00 0.00 C ATOM 113 CG LEU A 9 9.378 2.373 2.258 1.00 0.00 C ATOM 114 CD1 LEU A 9 10.387 2.128 1.118 1.00 0.00 C ATOM 115 CD2 LEU A 9 10.049 3.193 3.377 1.00 0.00 C ATOM 0 H LEU A 9 5.682 3.747 1.149 1.00 0.00 H new ATOM 0 HA LEU A 9 7.783 2.096 -0.107 1.00 0.00 H new ATOM 0 HB2 LEU A 9 8.344 4.018 1.316 1.00 0.00 H new ATOM 0 HB3 LEU A 9 7.471 3.304 2.658 1.00 0.00 H new ATOM 0 HG LEU A 9 9.080 1.397 2.641 1.00 0.00 H new ATOM 0 HD11 LEU A 9 11.276 1.640 1.518 1.00 0.00 H new ATOM 0 HD12 LEU A 9 9.932 1.489 0.361 1.00 0.00 H new ATOM 0 HD13 LEU A 9 10.667 3.081 0.669 1.00 0.00 H new ATOM 0 HD21 LEU A 9 10.961 2.691 3.699 1.00 0.00 H new ATOM 0 HD22 LEU A 9 10.295 4.187 3.002 1.00 0.00 H new ATOM 0 HD23 LEU A 9 9.366 3.283 4.222 1.00 0.00 H new ATOM 127 N ILE A 10 5.656 0.659 1.998 1.00 0.00 N ATOM 128 CA ILE A 10 5.165 -0.678 2.440 1.00 0.00 C ATOM 129 C ILE A 10 4.055 -1.165 1.451 1.00 0.00 C ATOM 130 O ILE A 10 3.288 -0.375 0.882 1.00 0.00 O ATOM 131 CB ILE A 10 4.740 -0.698 3.957 1.00 0.00 C ATOM 132 CG1 ILE A 10 3.857 0.465 4.508 1.00 0.00 C ATOM 133 CG2 ILE A 10 5.988 -0.828 4.865 1.00 0.00 C ATOM 134 CD1 ILE A 10 2.469 0.630 3.877 1.00 0.00 C ATOM 0 H ILE A 10 5.086 1.433 2.339 1.00 0.00 H new ATOM 0 HA ILE A 10 5.982 -1.398 2.397 1.00 0.00 H new ATOM 0 HB ILE A 10 4.083 -1.567 3.987 1.00 0.00 H new ATOM 0 HG12 ILE A 10 3.729 0.317 5.580 1.00 0.00 H new ATOM 0 HG13 ILE A 10 4.404 1.399 4.378 1.00 0.00 H new ATOM 0 HG21 ILE A 10 5.678 -0.840 5.910 1.00 0.00 H new ATOM 0 HG22 ILE A 10 6.513 -1.754 4.631 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.652 0.019 4.694 1.00 0.00 H new ATOM 0 HD11 ILE A 10 1.954 1.470 4.344 1.00 0.00 H new ATOM 0 HD12 ILE A 10 2.575 0.818 2.809 1.00 0.00 H new ATOM 0 HD13 ILE A 10 1.890 -0.281 4.029 1.00 0.00 H new ATOM 146 N ASP A 11 3.978 -2.493 1.250 1.00 0.00 N ATOM 147 CA ASP A 11 2.991 -3.117 0.329 1.00 0.00 C ATOM 148 C ASP A 11 1.528 -3.115 0.884 1.00 0.00 C ATOM 149 O ASP A 11 0.678 -2.410 0.332 1.00 0.00 O ATOM 150 CB ASP A 11 3.558 -4.504 -0.114 1.00 0.00 C ATOM 151 CG ASP A 11 2.631 -5.335 -1.020 1.00 0.00 C ATOM 152 OD1 ASP A 11 2.051 -6.319 -0.554 1.00 0.00 O ATOM 0 H ASP A 11 4.589 -3.165 1.714 1.00 0.00 H new ATOM 0 HA ASP A 11 2.872 -2.510 -0.569 1.00 0.00 H new ATOM 0 HB2 ASP A 11 4.501 -4.342 -0.637 1.00 0.00 H new ATOM 0 HB3 ASP A 11 3.785 -5.087 0.779 1.00 0.00 H new ATOM 157 N THR A 12 1.239 -3.887 1.950 1.00 0.00 N ATOM 158 CA THR A 12 -0.124 -3.979 2.543 1.00 0.00 C ATOM 159 C THR A 12 -0.538 -2.695 3.330 1.00 0.00 C ATOM 160 O THR A 12 0.178 -2.242 4.229 1.00 0.00 O ATOM 161 CB THR A 12 -0.257 -5.297 3.366 1.00 0.00 C ATOM 162 OG1 THR A 12 -1.615 -5.475 3.756 1.00 0.00 O ATOM 163 CG2 THR A 12 0.617 -5.429 4.630 1.00 0.00 C ATOM 0 H THR A 12 1.933 -4.463 2.426 1.00 0.00 H new ATOM 0 HA THR A 12 -0.849 -4.029 1.730 1.00 0.00 H new ATOM 0 HB THR A 12 0.108 -6.064 2.682 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.701 -6.304 4.272 1.00 0.00 H new ATOM 0 HG21 THR A 12 0.426 -6.391 5.106 1.00 0.00 H new ATOM 0 HG22 THR A 12 1.669 -5.364 4.353 1.00 0.00 H new ATOM 0 HG23 THR A 12 0.374 -4.626 5.326 1.00 0.00 H new ATOM 171 N THR A 13 -1.702 -2.127 2.965 1.00 0.00 N ATOM 172 CA THR A 13 -2.261 -0.905 3.609 1.00 0.00 C ATOM 173 C THR A 13 -3.685 -1.261 4.125 1.00 0.00 C ATOM 174 O THR A 13 -4.672 -1.188 3.385 1.00 0.00 O ATOM 175 CB THR A 13 -2.254 0.338 2.664 1.00 0.00 C ATOM 176 OG1 THR A 13 -2.858 0.049 1.407 1.00 0.00 O ATOM 177 CG2 THR A 13 -0.860 0.923 2.396 1.00 0.00 C ATOM 0 H THR A 13 -2.288 -2.496 2.216 1.00 0.00 H new ATOM 0 HA THR A 13 -1.627 -0.606 4.444 1.00 0.00 H new ATOM 0 HB THR A 13 -2.832 1.084 3.209 1.00 0.00 H new ATOM 0 HG1 THR A 13 -2.193 0.149 0.694 1.00 0.00 H new ATOM 0 HG21 THR A 13 -0.948 1.782 1.731 1.00 0.00 H new ATOM 0 HG22 THR A 13 -0.410 1.237 3.338 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.231 0.165 1.929 1.00 0.00 H new ATOM 185 N ALA A 14 -3.776 -1.653 5.411 1.00 0.00 N ATOM 186 CA ALA A 14 -5.058 -2.031 6.055 1.00 0.00 C ATOM 187 C ALA A 14 -5.736 -0.800 6.697 1.00 0.00 C ATOM 188 O ALA A 14 -5.288 -0.192 7.670 1.00 0.00 O ATOM 189 CB ALA A 14 -4.781 -3.136 7.090 1.00 0.00 C ATOM 190 OXT ALA A 14 -6.895 -0.454 6.053 1.00 0.00 O ATOM 0 H ALA A 14 -2.970 -1.718 6.033 1.00 0.00 H new ATOM 0 HA ALA A 14 -5.751 -2.413 5.306 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -5.715 -3.425 7.573 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.348 -4.002 6.590 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -4.084 -2.764 7.841 1.00 0.00 H new TER 197 ALA A 14