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 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+ 180:sc= 0.218 (180deg=0.218) USER MOD Set 1.2: A 12 THR OG1 : rot 180:sc= 0 USER MOD Set 1.3: A 13 THR OG1 : rot 47:sc= 0.154 USER MOD Single : A 6 SER OG : rot 36:sc= 0.3 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -3.249 -0.689 6.934 1.00 0.00 C HETATM 2 O ACE A 1 -4.239 -1.181 7.479 1.00 0.00 O HETATM 3 CH3 ACE A 1 -2.490 0.461 7.588 1.00 0.00 C HETATM 0 H1 ACE A 1 -1.459 0.159 7.770 1.00 0.00 H new HETATM 0 H2 ACE A 1 -2.503 1.328 6.927 1.00 0.00 H new HETATM 0 H3 ACE A 1 -2.965 0.719 8.535 1.00 0.00 H new ATOM 7 N ILE A 2 -2.763 -1.089 5.754 1.00 0.00 N ATOM 8 CA ILE A 2 -3.344 -2.198 4.944 1.00 0.00 C ATOM 9 C ILE A 2 -2.477 -3.498 5.095 1.00 0.00 C ATOM 10 O ILE A 2 -1.297 -3.441 5.459 1.00 0.00 O ATOM 11 CB ILE A 2 -3.538 -1.754 3.441 1.00 0.00 C ATOM 12 CG1 ILE A 2 -2.234 -1.342 2.690 1.00 0.00 C ATOM 13 CG2 ILE A 2 -4.646 -0.680 3.291 1.00 0.00 C ATOM 14 CD1 ILE A 2 -2.319 -1.432 1.159 1.00 0.00 C ATOM 0 H ILE A 2 -1.948 -0.657 5.319 1.00 0.00 H new ATOM 0 HA ILE A 2 -4.338 -2.437 5.323 1.00 0.00 H new ATOM 0 HB ILE A 2 -3.866 -2.664 2.938 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -1.980 -0.319 2.967 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -1.417 -1.977 3.033 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -4.745 -0.404 2.241 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -5.593 -1.081 3.652 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -4.380 0.201 3.874 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -1.368 -1.127 0.723 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -2.539 -2.459 0.867 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -3.110 -0.774 0.799 1.00 0.00 H new ATOM 26 N TRP A 3 -3.058 -4.674 4.770 1.00 0.00 N ATOM 27 CA TRP A 3 -2.354 -6.003 4.843 1.00 0.00 C ATOM 28 C TRP A 3 -0.911 -6.139 4.247 1.00 0.00 C ATOM 29 O TRP A 3 -0.054 -6.825 4.810 1.00 0.00 O ATOM 30 CB TRP A 3 -3.294 -7.143 4.332 1.00 0.00 C ATOM 31 CG TRP A 3 -3.662 -7.177 2.829 1.00 0.00 C ATOM 32 CD1 TRP A 3 -4.831 -6.635 2.251 1.00 0.00 C ATOM 33 CD2 TRP A 3 -2.945 -7.712 1.764 1.00 0.00 C ATOM 34 NE1 TRP A 3 -4.840 -6.772 0.851 1.00 0.00 N ATOM 35 CE2 TRP A 3 -3.659 -7.436 0.570 1.00 0.00 C ATOM 36 CE3 TRP A 3 -1.708 -8.407 1.711 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -3.129 -7.827 -0.683 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -1.203 -8.778 0.464 1.00 0.00 C ATOM 39 CH2 TRP A 3 -1.901 -8.490 -0.715 1.00 0.00 C ATOM 0 H TRP A 3 -4.024 -4.744 4.449 1.00 0.00 H new ATOM 0 HA TRP A 3 -2.145 -6.097 5.909 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -2.826 -8.095 4.581 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -4.223 -7.087 4.900 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -5.625 -6.170 2.817 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -5.553 -6.455 0.194 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -1.169 -8.644 2.617 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -3.665 -7.616 -1.597 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -0.257 -9.296 0.407 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -1.482 -8.786 -1.666 1.00 0.00 H new ATOM 50 N GLY A 4 -0.693 -5.487 3.106 1.00 0.00 N ATOM 51 CA GLY A 4 0.596 -5.487 2.390 1.00 0.00 C ATOM 52 C GLY A 4 0.513 -4.450 1.256 1.00 0.00 C ATOM 53 O GLY A 4 0.937 -3.311 1.477 1.00 0.00 O ATOM 0 H GLY A 4 -1.413 -4.934 2.641 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.410 -5.241 3.072 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.807 -6.477 1.986 1.00 0.00 H new ATOM 57 N GLU A 5 -0.025 -4.802 0.061 1.00 0.00 N ATOM 58 CA GLU A 5 -0.151 -3.840 -1.057 1.00 0.00 C ATOM 59 C GLU A 5 -1.370 -4.229 -1.938 1.00 0.00 C ATOM 60 O GLU A 5 -1.408 -5.314 -2.529 1.00 0.00 O ATOM 61 CB GLU A 5 1.181 -3.735 -1.858 1.00 0.00 C ATOM 62 CG GLU A 5 1.488 -2.317 -2.395 1.00 0.00 C ATOM 63 CD GLU A 5 1.808 -1.260 -1.309 1.00 0.00 C ATOM 64 OE1 GLU A 5 0.891 -0.798 -0.624 1.00 0.00 O ATOM 0 H GLU A 5 -0.375 -5.737 -0.150 1.00 0.00 H new ATOM 0 HA GLU A 5 -0.338 -2.840 -0.666 1.00 0.00 H new ATOM 0 HB2 GLU A 5 2.003 -4.055 -1.218 1.00 0.00 H new ATOM 0 HB3 GLU A 5 1.143 -4.429 -2.698 1.00 0.00 H new ATOM 0 HG2 GLU A 5 2.334 -2.380 -3.080 1.00 0.00 H new ATOM 0 HG3 GLU A 5 0.633 -1.972 -2.976 1.00 0.00 H new ATOM 71 N SER A 6 -2.360 -3.323 -2.013 1.00 0.00 N ATOM 72 CA SER A 6 -3.600 -3.526 -2.804 1.00 0.00 C ATOM 73 C SER A 6 -4.102 -2.143 -3.300 1.00 0.00 C ATOM 74 O SER A 6 -4.546 -1.312 -2.497 1.00 0.00 O ATOM 75 CB SER A 6 -4.679 -4.280 -1.986 1.00 0.00 C ATOM 76 OG SER A 6 -5.034 -3.600 -0.783 1.00 0.00 O ATOM 0 H SER A 6 -2.329 -2.426 -1.528 1.00 0.00 H new ATOM 0 HA SER A 6 -3.385 -4.156 -3.667 1.00 0.00 H new ATOM 0 HB2 SER A 6 -5.570 -4.411 -2.601 1.00 0.00 H new ATOM 0 HB3 SER A 6 -4.312 -5.277 -1.740 1.00 0.00 H new ATOM 0 HG SER A 6 -5.010 -2.632 -0.935 1.00 0.00 H new ATOM 82 N GLY A 7 -4.017 -1.899 -4.620 1.00 0.00 N ATOM 83 CA GLY A 7 -4.464 -0.620 -5.226 1.00 0.00 C ATOM 84 C GLY A 7 -3.347 0.422 -5.426 1.00 0.00 C ATOM 85 O GLY A 7 -2.946 0.686 -6.562 1.00 0.00 O ATOM 0 H GLY A 7 -3.643 -2.568 -5.293 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.922 -0.832 -6.192 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.239 -0.185 -4.594 1.00 0.00 H new ATOM 89 N LYS A 8 -2.861 1.014 -4.319 1.00 0.00 N ATOM 90 CA LYS A 8 -1.792 2.048 -4.351 1.00 0.00 C ATOM 91 C LYS A 8 -0.382 1.505 -4.739 1.00 0.00 C ATOM 92 O LYS A 8 0.094 0.512 -4.178 1.00 0.00 O ATOM 93 CB LYS A 8 -1.761 2.837 -3.009 1.00 0.00 C ATOM 94 CG LYS A 8 -1.396 2.061 -1.716 1.00 0.00 C ATOM 95 CD LYS A 8 -1.383 2.967 -0.469 1.00 0.00 C ATOM 96 CE LYS A 8 -1.123 2.184 0.830 1.00 0.00 C ATOM 97 NZ LYS A 8 -1.100 3.091 1.994 1.00 0.00 N ATOM 0 H LYS A 8 -3.191 0.796 -3.379 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.053 2.731 -5.159 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.050 3.655 -3.119 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.743 3.286 -2.863 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.112 1.253 -1.567 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.416 1.600 -1.837 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -0.615 3.731 -0.588 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.339 3.485 -0.391 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -1.898 1.430 0.966 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.173 1.655 0.757 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -0.923 2.541 2.859 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.345 3.795 1.871 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.016 3.577 2.074 1.00 0.00 H new ATOM 111 N LEU A 9 0.279 2.189 -5.694 1.00 0.00 N ATOM 112 CA LEU A 9 1.650 1.819 -6.164 1.00 0.00 C ATOM 113 C LEU A 9 2.812 2.149 -5.161 1.00 0.00 C ATOM 114 O LEU A 9 3.827 1.447 -5.165 1.00 0.00 O ATOM 115 CB LEU A 9 1.854 2.429 -7.590 1.00 0.00 C ATOM 116 CG LEU A 9 3.111 1.983 -8.408 1.00 0.00 C ATOM 117 CD1 LEU A 9 2.798 0.898 -9.463 1.00 0.00 C ATOM 118 CD2 LEU A 9 3.782 3.183 -9.106 1.00 0.00 C ATOM 0 H LEU A 9 -0.108 3.007 -6.164 1.00 0.00 H new ATOM 0 HA LEU A 9 1.709 0.732 -6.217 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.970 2.195 -8.183 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.890 3.514 -7.487 1.00 0.00 H new ATOM 0 HG LEU A 9 3.793 1.551 -7.676 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.712 0.633 -9.995 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.397 0.014 -8.968 1.00 0.00 H new ATOM 0 HD13 LEU A 9 2.064 1.281 -10.172 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.652 2.839 -9.665 1.00 0.00 H new ATOM 0 HD22 LEU A 9 3.073 3.650 -9.789 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.097 3.910 -8.357 1.00 0.00 H new ATOM 130 N ILE A 10 2.663 3.194 -4.323 1.00 0.00 N ATOM 131 CA ILE A 10 3.659 3.594 -3.298 1.00 0.00 C ATOM 132 C ILE A 10 3.038 3.127 -1.939 1.00 0.00 C ATOM 133 O ILE A 10 2.061 3.712 -1.456 1.00 0.00 O ATOM 134 CB ILE A 10 4.081 5.103 -3.390 1.00 0.00 C ATOM 135 CG1 ILE A 10 5.238 5.483 -2.418 1.00 0.00 C ATOM 136 CG2 ILE A 10 2.933 6.134 -3.242 1.00 0.00 C ATOM 137 CD1 ILE A 10 6.529 4.658 -2.562 1.00 0.00 C ATOM 0 H ILE A 10 1.838 3.794 -4.336 1.00 0.00 H new ATOM 0 HA ILE A 10 4.628 3.117 -3.442 1.00 0.00 H new ATOM 0 HB ILE A 10 4.434 5.172 -4.419 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.482 6.535 -2.567 1.00 0.00 H new ATOM 0 HG13 ILE A 10 4.876 5.382 -1.395 1.00 0.00 H new ATOM 0 HG21 ILE A 10 3.338 7.143 -3.321 1.00 0.00 H new ATOM 0 HG22 ILE A 10 2.197 5.975 -4.030 1.00 0.00 H new ATOM 0 HG23 ILE A 10 2.456 6.010 -2.270 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.266 5.006 -1.838 1.00 0.00 H new ATOM 0 HD12 ILE A 10 6.311 3.606 -2.380 1.00 0.00 H new ATOM 0 HD13 ILE A 10 6.926 4.777 -3.570 1.00 0.00 H new HETATM 149 N SET A 11 3.605 2.071 -1.328 1.00 0.00 N HETATM 150 CA SET A 11 3.100 1.484 -0.058 1.00 0.00 C HETATM 151 CB SET A 11 3.568 2.273 1.211 1.00 0.00 C HETATM 152 OG SET A 11 4.443 1.814 1.954 1.00 0.00 O HETATM 153 NT SET A 11 3.089 -0.885 -1.136 1.00 0.00 N HETATM 154 C SET A 11 3.520 -0.019 -0.006 1.00 0.00 C HETATM 0 HA SET A 11 2.013 1.561 -0.046 1.00 0.00 H new ATOM 160 N THR A 12 2.968 3.455 1.474 1.00 0.00 N ATOM 161 CA THR A 12 3.316 4.304 2.654 1.00 0.00 C ATOM 162 C THR A 12 2.846 3.678 4.009 1.00 0.00 C ATOM 163 O THR A 12 3.694 3.290 4.817 1.00 0.00 O ATOM 164 CB THR A 12 2.851 5.783 2.458 1.00 0.00 C ATOM 165 OG1 THR A 12 1.445 5.862 2.230 1.00 0.00 O ATOM 166 CG2 THR A 12 3.557 6.534 1.314 1.00 0.00 C ATOM 0 HA THR A 12 4.404 4.332 2.718 1.00 0.00 H new ATOM 0 HB THR A 12 3.127 6.269 3.394 1.00 0.00 H new ATOM 0 HG1 THR A 12 1.185 6.800 2.113 1.00 0.00 H new ATOM 0 HG21 THR A 12 3.170 7.551 1.253 1.00 0.00 H new ATOM 0 HG22 THR A 12 4.630 6.564 1.506 1.00 0.00 H new ATOM 0 HG23 THR A 12 3.372 6.019 0.372 1.00 0.00 H new ATOM 174 N THR A 13 1.523 3.568 4.243 1.00 0.00 N ATOM 175 CA THR A 13 0.953 2.978 5.487 1.00 0.00 C ATOM 176 C THR A 13 0.500 1.521 5.173 1.00 0.00 C ATOM 177 O THR A 13 -0.556 1.301 4.569 1.00 0.00 O ATOM 178 CB THR A 13 -0.200 3.845 6.083 1.00 0.00 C ATOM 179 OG1 THR A 13 -1.209 4.124 5.113 1.00 0.00 O ATOM 180 CG2 THR A 13 0.258 5.179 6.701 1.00 0.00 C ATOM 0 H THR A 13 0.814 3.883 3.581 1.00 0.00 H new ATOM 0 HA THR A 13 1.719 2.959 6.262 1.00 0.00 H new ATOM 0 HB THR A 13 -0.601 3.228 6.887 1.00 0.00 H new ATOM 0 HG1 THR A 13 -1.444 3.299 4.639 1.00 0.00 H new ATOM 0 HG21 THR A 13 -0.607 5.716 7.090 1.00 0.00 H new ATOM 0 HG22 THR A 13 0.958 4.982 7.513 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.747 5.784 5.938 1.00 0.00 H new ATOM 188 N ALA A 14 1.327 0.538 5.574 1.00 0.00 N ATOM 189 CA ALA A 14 1.046 -0.902 5.356 1.00 0.00 C ATOM 190 C ALA A 14 1.359 -1.674 6.655 1.00 0.00 C ATOM 191 O ALA A 14 0.484 -2.052 7.434 1.00 0.00 O ATOM 192 CB ALA A 14 1.802 -1.419 4.116 1.00 0.00 C ATOM 193 OXT ALA A 14 2.704 -1.870 6.861 1.00 0.00 O ATOM 0 H ALA A 14 2.208 0.714 6.057 1.00 0.00 H new ATOM 0 HA ALA A 14 -0.009 -1.064 5.136 1.00 0.00 H new ATOM 0 HB1 ALA A 14 1.584 -2.477 3.972 1.00 0.00 H new ATOM 0 HB2 ALA A 14 1.484 -0.860 3.236 1.00 0.00 H new ATOM 0 HB3 ALA A 14 2.874 -1.286 4.262 1.00 0.00 H new TER 200 ALA A 14