USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=4 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 CB :(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 Set 1.1: A 8 LYS NZ :NH3+ 178:sc= 0.4 (180deg=0.397) USER MOD Set 1.2: A 12 THR OG1 : rot -35:sc= 0.0319 USER MOD Set 1.3: A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 40:sc= 0.164 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -5.226 -1.282 6.693 1.00 0.00 C HETATM 2 O ACE A 1 -6.335 -1.820 6.724 1.00 0.00 O HETATM 3 CH3 ACE A 1 -4.916 -0.090 7.593 1.00 0.00 C HETATM 0 H1 ACE A 1 -4.081 -0.336 8.248 1.00 0.00 H new HETATM 0 H2 ACE A 1 -4.653 0.771 6.979 1.00 0.00 H new HETATM 0 H3 ACE A 1 -5.792 0.148 8.196 1.00 0.00 H new ATOM 7 N ILE A 2 -4.223 -1.669 5.895 1.00 0.00 N ATOM 8 CA ILE A 2 -4.308 -2.809 4.938 1.00 0.00 C ATOM 9 C ILE A 2 -3.167 -3.844 5.240 1.00 0.00 C ATOM 10 O ILE A 2 -2.133 -3.508 5.830 1.00 0.00 O ATOM 11 CB ILE A 2 -4.389 -2.302 3.445 1.00 0.00 C ATOM 12 CG1 ILE A 2 -3.316 -1.286 2.941 1.00 0.00 C ATOM 13 CG2 ILE A 2 -5.799 -1.746 3.126 1.00 0.00 C ATOM 14 CD1 ILE A 2 -1.925 -1.876 2.687 1.00 0.00 C ATOM 0 H ILE A 2 -3.316 -1.203 5.886 1.00 0.00 H new ATOM 0 HA ILE A 2 -5.242 -3.353 5.080 1.00 0.00 H new ATOM 0 HB ILE A 2 -4.162 -3.214 2.893 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -3.675 -0.832 2.017 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -3.225 -0.485 3.675 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -5.829 -1.403 2.092 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -6.541 -2.531 3.270 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -6.020 -0.912 3.792 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -1.254 -1.090 2.340 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -1.536 -2.303 3.612 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -1.993 -2.655 1.928 1.00 0.00 H new ATOM 26 N TRP A 3 -3.351 -5.114 4.813 1.00 0.00 N ATOM 27 CA TRP A 3 -2.360 -6.225 5.034 1.00 0.00 C ATOM 28 C TRP A 3 -0.842 -6.006 4.735 1.00 0.00 C ATOM 29 O TRP A 3 0.020 -6.497 5.469 1.00 0.00 O ATOM 30 CB TRP A 3 -2.879 -7.556 4.402 1.00 0.00 C ATOM 31 CG TRP A 3 -3.068 -7.631 2.870 1.00 0.00 C ATOM 32 CD1 TRP A 3 -4.301 -7.493 2.192 1.00 0.00 C ATOM 33 CD2 TRP A 3 -2.131 -7.873 1.872 1.00 0.00 C ATOM 34 NE1 TRP A 3 -4.152 -7.594 0.798 1.00 0.00 N ATOM 35 CE2 TRP A 3 -2.799 -7.821 0.621 1.00 0.00 C ATOM 36 CE3 TRP A 3 -0.740 -8.150 1.926 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -2.075 -8.007 -0.581 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -0.046 -8.324 0.728 1.00 0.00 C ATOM 39 CH2 TRP A 3 -0.703 -8.251 -0.506 1.00 0.00 C ATOM 0 H TRP A 3 -4.184 -5.411 4.305 1.00 0.00 H new ATOM 0 HA TRP A 3 -2.332 -6.264 6.123 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -2.187 -8.348 4.688 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -3.838 -7.788 4.864 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -5.247 -7.329 2.687 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -4.875 -7.518 0.082 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -0.229 -8.225 2.875 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -2.575 -7.961 -1.537 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 1.016 -8.518 0.753 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -0.138 -8.386 -1.416 1.00 0.00 H new ATOM 50 N GLY A 4 -0.553 -5.290 3.653 1.00 0.00 N ATOM 51 CA GLY A 4 0.828 -4.994 3.215 1.00 0.00 C ATOM 52 C GLY A 4 0.802 -4.023 2.022 1.00 0.00 C ATOM 53 O GLY A 4 1.145 -2.852 2.209 1.00 0.00 O ATOM 0 H GLY A 4 -1.267 -4.891 3.044 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.394 -4.558 4.038 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.335 -5.917 2.933 1.00 0.00 H new ATOM 57 N GLU A 5 0.408 -4.480 0.809 1.00 0.00 N ATOM 58 CA GLU A 5 0.325 -3.603 -0.379 1.00 0.00 C ATOM 59 C GLU A 5 -0.835 -4.114 -1.276 1.00 0.00 C ATOM 60 O GLU A 5 -0.723 -5.167 -1.913 1.00 0.00 O ATOM 61 CB GLU A 5 1.696 -3.533 -1.114 1.00 0.00 C ATOM 62 CG GLU A 5 1.931 -2.218 -1.895 1.00 0.00 C ATOM 63 CD GLU A 5 2.187 -0.990 -0.991 1.00 0.00 C ATOM 64 OE1 GLU A 5 1.261 -0.521 -0.323 1.00 0.00 O ATOM 0 H GLU A 5 0.144 -5.449 0.630 1.00 0.00 H new ATOM 0 HA GLU A 5 0.103 -2.576 -0.090 1.00 0.00 H new ATOM 0 HB2 GLU A 5 2.494 -3.655 -0.382 1.00 0.00 H new ATOM 0 HB3 GLU A 5 1.767 -4.372 -1.807 1.00 0.00 H new ATOM 0 HG2 GLU A 5 2.783 -2.350 -2.562 1.00 0.00 H new ATOM 0 HG3 GLU A 5 1.063 -2.020 -2.523 1.00 0.00 H new ATOM 71 N SER A 6 -1.945 -3.355 -1.311 1.00 0.00 N ATOM 72 CA SER A 6 -3.149 -3.707 -2.108 1.00 0.00 C ATOM 73 C SER A 6 -3.652 -2.462 -2.888 1.00 0.00 C ATOM 74 O SER A 6 -4.119 -1.486 -2.290 1.00 0.00 O ATOM 75 CB SER A 6 -4.237 -4.317 -1.190 1.00 0.00 C ATOM 76 OG SER A 6 -4.643 -3.435 -0.143 1.00 0.00 O ATOM 0 H SER A 6 -2.039 -2.482 -0.792 1.00 0.00 H new ATOM 0 HA SER A 6 -2.894 -4.467 -2.847 1.00 0.00 H new ATOM 0 HB2 SER A 6 -5.106 -4.581 -1.792 1.00 0.00 H new ATOM 0 HB3 SER A 6 -3.859 -5.241 -0.753 1.00 0.00 H new ATOM 0 HG SER A 6 -4.707 -2.521 -0.491 1.00 0.00 H new ATOM 82 N GLY A 7 -3.534 -2.499 -4.229 1.00 0.00 N ATOM 83 CA GLY A 7 -3.986 -1.387 -5.103 1.00 0.00 C ATOM 84 C GLY A 7 -2.924 -0.320 -5.434 1.00 0.00 C ATOM 85 O GLY A 7 -2.476 -0.228 -6.580 1.00 0.00 O ATOM 0 H GLY A 7 -3.129 -3.286 -4.736 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.352 -1.811 -6.038 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -4.832 -0.894 -4.624 1.00 0.00 H new ATOM 89 N LYS A 8 -2.542 0.487 -4.429 1.00 0.00 N ATOM 90 CA LYS A 8 -1.546 1.580 -4.588 1.00 0.00 C ATOM 91 C LYS A 8 -0.087 1.112 -4.877 1.00 0.00 C ATOM 92 O LYS A 8 0.449 0.235 -4.190 1.00 0.00 O ATOM 93 CB LYS A 8 -1.615 2.535 -3.361 1.00 0.00 C ATOM 94 CG LYS A 8 -1.204 1.968 -1.976 1.00 0.00 C ATOM 95 CD LYS A 8 -1.391 2.993 -0.842 1.00 0.00 C ATOM 96 CE LYS A 8 -1.055 2.416 0.544 1.00 0.00 C ATOM 97 NZ LYS A 8 -1.301 3.425 1.594 1.00 0.00 N ATOM 0 H LYS A 8 -2.910 0.406 -3.481 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.829 2.117 -5.493 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.981 3.396 -3.571 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.638 2.904 -3.281 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -1.797 1.079 -1.760 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.161 1.654 -2.010 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -0.758 3.859 -1.033 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.422 3.346 -0.843 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -1.661 1.530 0.733 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.012 2.101 0.571 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.102 3.011 2.527 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.680 4.245 1.440 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.294 3.731 1.556 1.00 0.00 H new ATOM 111 N LEU A 9 0.545 1.732 -5.893 1.00 0.00 N ATOM 112 CA LEU A 9 1.956 1.428 -6.286 1.00 0.00 C ATOM 113 C LEU A 9 3.052 1.990 -5.313 1.00 0.00 C ATOM 114 O LEU A 9 4.121 1.384 -5.199 1.00 0.00 O ATOM 115 CB LEU A 9 2.150 1.862 -7.777 1.00 0.00 C ATOM 116 CG LEU A 9 3.466 1.431 -8.503 1.00 0.00 C ATOM 117 CD1 LEU A 9 3.285 0.194 -9.410 1.00 0.00 C ATOM 118 CD2 LEU A 9 4.052 2.586 -9.340 1.00 0.00 C ATOM 0 H LEU A 9 0.106 2.453 -6.466 1.00 0.00 H new ATOM 0 HA LEU A 9 2.111 0.353 -6.196 1.00 0.00 H new ATOM 0 HB2 LEU A 9 1.309 1.471 -8.350 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.087 2.949 -7.819 1.00 0.00 H new ATOM 0 HG LEU A 9 4.159 1.163 -7.706 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.235 -0.052 -9.884 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.949 -0.651 -8.810 1.00 0.00 H new ATOM 0 HD13 LEU A 9 2.542 0.411 -10.178 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.966 2.252 -9.831 1.00 0.00 H new ATOM 0 HD22 LEU A 9 3.327 2.894 -10.093 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.278 3.430 -8.688 1.00 0.00 H new ATOM 130 N ILE A 10 2.791 3.122 -4.631 1.00 0.00 N ATOM 131 CA ILE A 10 3.718 3.738 -3.648 1.00 0.00 C ATOM 132 C ILE A 10 3.107 3.379 -2.252 1.00 0.00 C ATOM 133 O ILE A 10 2.066 3.918 -1.857 1.00 0.00 O ATOM 134 CB ILE A 10 4.004 5.258 -3.910 1.00 0.00 C ATOM 135 CG1 ILE A 10 5.086 5.856 -2.962 1.00 0.00 C ATOM 136 CG2 ILE A 10 2.762 6.186 -3.915 1.00 0.00 C ATOM 137 CD1 ILE A 10 6.443 5.128 -2.950 1.00 0.00 C ATOM 0 H ILE A 10 1.922 3.644 -4.745 1.00 0.00 H new ATOM 0 HA ILE A 10 4.731 3.343 -3.724 1.00 0.00 H new ATOM 0 HB ILE A 10 4.386 5.240 -4.931 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.255 6.895 -3.244 1.00 0.00 H new ATOM 0 HG13 ILE A 10 4.689 5.862 -1.947 1.00 0.00 H new ATOM 0 HG21 ILE A 10 3.076 7.212 -4.105 1.00 0.00 H new ATOM 0 HG22 ILE A 10 2.072 5.867 -4.696 1.00 0.00 H new ATOM 0 HG23 ILE A 10 2.264 6.132 -2.947 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.119 5.629 -2.257 1.00 0.00 H new ATOM 0 HD12 ILE A 10 6.299 4.095 -2.634 1.00 0.00 H new ATOM 0 HD13 ILE A 10 6.873 5.144 -3.951 1.00 0.00 H new HETATM 149 N SET A 11 3.758 2.467 -1.510 1.00 0.00 N HETATM 150 CA SET A 11 3.280 1.986 -0.189 1.00 0.00 C HETATM 151 CB SET A 11 3.634 2.946 0.992 1.00 0.00 C HETATM 152 OG SET A 11 4.545 2.671 1.781 1.00 0.00 O HETATM 153 NT SET A 11 3.434 -0.486 -0.945 1.00 0.00 N HETATM 154 C SET A 11 3.833 0.547 0.045 1.00 0.00 C HETATM 0 HA SET A 11 2.190 1.967 -0.209 1.00 0.00 H new ATOM 160 N THR A 12 2.895 4.068 1.128 1.00 0.00 N ATOM 161 CA THR A 12 3.110 5.055 2.231 1.00 0.00 C ATOM 162 C THR A 12 2.681 4.483 3.623 1.00 0.00 C ATOM 163 O THR A 12 3.529 4.354 4.510 1.00 0.00 O ATOM 164 CB THR A 12 2.464 6.440 1.904 1.00 0.00 C ATOM 165 OG1 THR A 12 1.064 6.317 1.658 1.00 0.00 O ATOM 166 CG2 THR A 12 3.095 7.174 0.708 1.00 0.00 C ATOM 0 HA THR A 12 4.183 5.235 2.305 1.00 0.00 H new ATOM 0 HB THR A 12 2.654 7.037 2.796 1.00 0.00 H new ATOM 0 HG1 THR A 12 0.884 5.465 1.209 1.00 0.00 H new ATOM 0 HG21 THR A 12 2.584 8.125 0.554 1.00 0.00 H new ATOM 0 HG22 THR A 12 4.150 7.357 0.909 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.998 6.561 -0.188 1.00 0.00 H new ATOM 174 N THR A 13 1.391 4.129 3.797 1.00 0.00 N ATOM 175 CA THR A 13 0.850 3.551 5.057 1.00 0.00 C ATOM 176 C THR A 13 0.433 2.081 4.751 1.00 0.00 C ATOM 177 O THR A 13 -0.609 1.832 4.132 1.00 0.00 O ATOM 178 CB THR A 13 -0.323 4.402 5.636 1.00 0.00 C ATOM 179 OG1 THR A 13 -1.354 4.612 4.672 1.00 0.00 O ATOM 180 CG2 THR A 13 0.104 5.774 6.185 1.00 0.00 C ATOM 0 H THR A 13 0.687 4.234 3.067 1.00 0.00 H new ATOM 0 HA THR A 13 1.611 3.562 5.837 1.00 0.00 H new ATOM 0 HB THR A 13 -0.694 3.805 6.469 1.00 0.00 H new ATOM 0 HG1 THR A 13 -2.071 5.147 5.072 1.00 0.00 H new ATOM 0 HG21 THR A 13 -0.770 6.301 6.568 1.00 0.00 H new ATOM 0 HG22 THR A 13 0.826 5.635 6.990 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.560 6.360 5.387 1.00 0.00 H new ATOM 188 N ALA A 14 1.254 1.106 5.189 1.00 0.00 N ATOM 189 CA ALA A 14 0.987 -0.338 4.962 1.00 0.00 C ATOM 190 C ALA A 14 0.044 -0.915 6.046 1.00 0.00 C ATOM 191 O ALA A 14 0.408 -1.636 6.977 1.00 0.00 O ATOM 192 CB ALA A 14 2.340 -1.068 4.872 1.00 0.00 C ATOM 193 OXT ALA A 14 -1.257 -0.523 5.851 1.00 0.00 O ATOM 0 H ALA A 14 2.114 1.289 5.706 1.00 0.00 H new ATOM 0 HA ALA A 14 0.455 -0.486 4.022 1.00 0.00 H new ATOM 0 HB1 ALA A 14 2.169 -2.132 4.705 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.920 -0.659 4.044 1.00 0.00 H new ATOM 0 HB3 ALA A 14 2.890 -0.930 5.803 1.00 0.00 H new TER 200 ALA A 14