USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 101 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 5 DAB HD2 : A 5 DAB ND : A 11 ASP CG :(H bumps) USER MOD NoAdj-H: A 5 DAB HD1 : A 5 DAB ND : A 11 ASP CG :(H bumps) USER MOD NoAdj-H: A 5 DAB H2 : A 5 DAB N : A 4 GLY C :(H bumps) USER MOD NoAdj-H: A 5 DAB H : A 5 DAB N : A 4 GLY 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 48:sc= 0.814 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -2.405 -8.086 -2.190 1.00 0.00 C HETATM 2 O ACE A 1 -2.665 -7.188 -1.388 1.00 0.00 O HETATM 3 CH3 ACE A 1 -3.235 -9.364 -2.210 1.00 0.00 C HETATM 0 H1 ACE A 1 -3.697 -9.483 -3.190 1.00 0.00 H new HETATM 0 H2 ACE A 1 -2.591 -10.219 -2.007 1.00 0.00 H new HETATM 0 H3 ACE A 1 -4.012 -9.305 -1.448 1.00 0.00 H new ATOM 7 N ILE A 2 -1.413 -8.033 -3.090 1.00 0.00 N ATOM 8 CA ILE A 2 -0.493 -6.862 -3.228 1.00 0.00 C ATOM 9 C ILE A 2 -0.948 -6.106 -4.515 1.00 0.00 C ATOM 10 O ILE A 2 -0.652 -6.537 -5.635 1.00 0.00 O ATOM 11 CB ILE A 2 1.024 -7.283 -3.240 1.00 0.00 C ATOM 12 CG1 ILE A 2 1.482 -8.205 -2.066 1.00 0.00 C ATOM 13 CG2 ILE A 2 1.975 -6.063 -3.350 1.00 0.00 C ATOM 14 CD1 ILE A 2 1.330 -7.655 -0.637 1.00 0.00 C ATOM 0 H ILE A 2 -1.215 -8.789 -3.746 1.00 0.00 H new ATOM 0 HA ILE A 2 -0.559 -6.201 -2.364 1.00 0.00 H new ATOM 0 HB ILE A 2 1.099 -7.890 -4.142 1.00 0.00 H new ATOM 0 HG12 ILE A 2 0.921 -9.137 -2.130 1.00 0.00 H new ATOM 0 HG13 ILE A 2 2.532 -8.454 -2.222 1.00 0.00 H new ATOM 0 HG21 ILE A 2 3.009 -6.407 -3.354 1.00 0.00 H new ATOM 0 HG22 ILE A 2 1.769 -5.523 -4.274 1.00 0.00 H new ATOM 0 HG23 ILE A 2 1.817 -5.400 -2.499 1.00 0.00 H new ATOM 0 HD11 ILE A 2 1.685 -8.397 0.078 1.00 0.00 H new ATOM 0 HD12 ILE A 2 1.916 -6.742 -0.534 1.00 0.00 H new ATOM 0 HD13 ILE A 2 0.280 -7.436 -0.441 1.00 0.00 H new ATOM 26 N TRP A 3 -1.668 -4.984 -4.340 1.00 0.00 N ATOM 27 CA TRP A 3 -2.184 -4.163 -5.472 1.00 0.00 C ATOM 28 C TRP A 3 -2.334 -2.689 -5.003 1.00 0.00 C ATOM 29 O TRP A 3 -3.104 -2.395 -4.083 1.00 0.00 O ATOM 30 CB TRP A 3 -3.488 -4.748 -6.099 1.00 0.00 C ATOM 31 CG TRP A 3 -4.695 -5.001 -5.177 1.00 0.00 C ATOM 32 CD1 TRP A 3 -4.935 -6.187 -4.449 1.00 0.00 C ATOM 33 CD2 TRP A 3 -5.757 -4.165 -4.880 1.00 0.00 C ATOM 34 NE1 TRP A 3 -6.120 -6.110 -3.694 1.00 0.00 N ATOM 35 CE2 TRP A 3 -6.613 -4.846 -3.976 1.00 0.00 C ATOM 36 CE3 TRP A 3 -6.065 -2.845 -5.302 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -7.782 -4.213 -3.492 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -7.224 -2.243 -4.812 1.00 0.00 C ATOM 39 CH2 TRP A 3 -8.072 -2.919 -3.926 1.00 0.00 C ATOM 0 H TRP A 3 -1.912 -4.615 -3.421 1.00 0.00 H new ATOM 0 HA TRP A 3 -1.460 -4.191 -6.287 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -3.810 -4.069 -6.889 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -3.231 -5.694 -6.577 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -4.286 -7.050 -4.469 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -6.522 -6.820 -3.082 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -5.417 -2.319 -5.987 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -8.437 -4.721 -2.800 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -7.472 -1.238 -5.121 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -8.967 -2.430 -3.572 1.00 0.00 H new ATOM 50 N GLY A 4 -1.597 -1.758 -5.638 1.00 0.00 N ATOM 51 CA GLY A 4 -1.649 -0.322 -5.275 1.00 0.00 C ATOM 52 C GLY A 4 -0.634 0.019 -4.166 1.00 0.00 C ATOM 53 O GLY A 4 -0.856 -0.357 -3.010 1.00 0.00 O ATOM 0 H GLY A 4 -0.958 -1.970 -6.404 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.443 0.285 -6.157 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -2.654 -0.067 -4.940 1.00 0.00 H new HETATM 57 N DAB A 5 0.459 0.724 -4.519 1.00 0.00 N HETATM 58 CA DAB A 5 1.514 1.114 -3.545 1.00 0.00 C HETATM 59 C DAB A 5 1.594 2.661 -3.439 1.00 0.00 C HETATM 60 O DAB A 5 1.798 3.355 -4.441 1.00 0.00 O HETATM 61 CB DAB A 5 2.882 0.494 -3.959 1.00 0.00 C HETATM 62 CG DAB A 5 3.946 0.406 -2.831 1.00 0.00 C HETATM 63 ND DAB A 5 3.574 -0.500 -1.717 1.00 0.00 N HETATM 0 HG3 DAB A 5 4.889 0.068 -3.261 1.00 0.00 H new HETATM 0 HG2 DAB A 5 4.119 1.405 -2.430 1.00 0.00 H new HETATM 0 HB3 DAB A 5 2.704 -0.510 -4.345 1.00 0.00 H new HETATM 0 HB2 DAB A 5 3.295 1.083 -4.778 1.00 0.00 H new HETATM 0 HA DAB A 5 1.259 0.725 -2.559 1.00 0.00 H new ATOM 71 N SER A 6 1.449 3.179 -2.208 1.00 0.00 N ATOM 72 CA SER A 6 1.517 4.639 -1.927 1.00 0.00 C ATOM 73 C SER A 6 2.712 4.890 -0.960 1.00 0.00 C ATOM 74 O SER A 6 2.531 4.986 0.259 1.00 0.00 O ATOM 75 CB SER A 6 0.146 5.122 -1.400 1.00 0.00 C ATOM 76 OG SER A 6 0.163 6.523 -1.148 1.00 0.00 O ATOM 0 H SER A 6 1.282 2.609 -1.379 1.00 0.00 H new ATOM 0 HA SER A 6 1.709 5.228 -2.824 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.631 4.889 -2.128 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.105 4.587 -0.484 1.00 0.00 H new ATOM 0 HG SER A 6 -0.715 6.807 -0.817 1.00 0.00 H new ATOM 82 N GLY A 7 3.933 4.988 -1.521 1.00 0.00 N ATOM 83 CA GLY A 7 5.164 5.218 -0.733 1.00 0.00 C ATOM 84 C GLY A 7 6.039 3.956 -0.649 1.00 0.00 C ATOM 85 O GLY A 7 6.913 3.756 -1.497 1.00 0.00 O ATOM 0 H GLY A 7 4.095 4.911 -2.525 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.738 6.027 -1.185 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.895 5.541 0.273 1.00 0.00 H new ATOM 89 N LYS A 8 5.806 3.128 0.386 1.00 0.00 N ATOM 90 CA LYS A 8 6.582 1.870 0.606 1.00 0.00 C ATOM 91 C LYS A 8 5.811 0.851 1.504 1.00 0.00 C ATOM 92 O LYS A 8 5.462 -0.226 1.013 1.00 0.00 O ATOM 93 CB LYS A 8 8.030 2.164 1.111 1.00 0.00 C ATOM 94 CG LYS A 8 8.989 0.949 1.083 1.00 0.00 C ATOM 95 CD LYS A 8 10.430 1.245 1.562 1.00 0.00 C ATOM 96 CE LYS A 8 11.291 2.170 0.673 1.00 0.00 C ATOM 97 NZ LYS A 8 11.611 1.574 -0.642 1.00 0.00 N ATOM 0 H LYS A 8 5.088 3.298 1.090 1.00 0.00 H new ATOM 0 HA LYS A 8 6.692 1.383 -0.363 1.00 0.00 H new ATOM 0 HB2 LYS A 8 8.457 2.960 0.501 1.00 0.00 H new ATOM 0 HB3 LYS A 8 7.974 2.540 2.132 1.00 0.00 H new ATOM 0 HG2 LYS A 8 8.570 0.159 1.706 1.00 0.00 H new ATOM 0 HG3 LYS A 8 9.032 0.562 0.065 1.00 0.00 H new ATOM 0 HD2 LYS A 8 10.372 1.689 2.556 1.00 0.00 H new ATOM 0 HD3 LYS A 8 10.953 0.295 1.668 1.00 0.00 H new ATOM 0 HE2 LYS A 8 10.764 3.112 0.520 1.00 0.00 H new ATOM 0 HE3 LYS A 8 12.219 2.405 1.195 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 12.190 2.240 -1.193 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 12.139 0.689 -0.503 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 10.729 1.374 -1.156 1.00 0.00 H new ATOM 111 N LEU A 9 5.563 1.161 2.798 1.00 0.00 N ATOM 112 CA LEU A 9 4.852 0.254 3.747 1.00 0.00 C ATOM 113 C LEU A 9 3.398 -0.174 3.379 1.00 0.00 C ATOM 114 O LEU A 9 3.048 -1.341 3.580 1.00 0.00 O ATOM 115 CB LEU A 9 4.991 0.776 5.210 1.00 0.00 C ATOM 116 CG LEU A 9 4.129 1.980 5.702 1.00 0.00 C ATOM 117 CD1 LEU A 9 4.289 2.161 7.225 1.00 0.00 C ATOM 118 CD2 LEU A 9 4.439 3.315 4.996 1.00 0.00 C ATOM 0 H LEU A 9 5.848 2.045 3.219 1.00 0.00 H new ATOM 0 HA LEU A 9 5.375 -0.698 3.652 1.00 0.00 H new ATOM 0 HB2 LEU A 9 4.781 -0.063 5.873 1.00 0.00 H new ATOM 0 HB3 LEU A 9 6.037 1.046 5.358 1.00 0.00 H new ATOM 0 HG LEU A 9 3.101 1.726 5.445 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.683 3.004 7.557 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.961 1.255 7.735 1.00 0.00 H new ATOM 0 HD13 LEU A 9 5.336 2.352 7.461 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.795 4.097 5.398 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.482 3.582 5.164 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.259 3.211 3.926 1.00 0.00 H new ATOM 130 N ILE A 10 2.571 0.750 2.849 1.00 0.00 N ATOM 131 CA ILE A 10 1.166 0.451 2.443 1.00 0.00 C ATOM 132 C ILE A 10 1.172 -0.101 0.980 1.00 0.00 C ATOM 133 O ILE A 10 1.147 0.656 0.006 1.00 0.00 O ATOM 134 CB ILE A 10 0.208 1.662 2.741 1.00 0.00 C ATOM 135 CG1 ILE A 10 -1.300 1.354 2.503 1.00 0.00 C ATOM 136 CG2 ILE A 10 0.574 2.983 2.017 1.00 0.00 C ATOM 137 CD1 ILE A 10 -1.919 0.308 3.445 1.00 0.00 C ATOM 0 H ILE A 10 2.847 1.719 2.688 1.00 0.00 H new ATOM 0 HA ILE A 10 0.734 -0.343 3.053 1.00 0.00 H new ATOM 0 HB ILE A 10 0.370 1.815 3.808 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.862 2.283 2.600 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -1.425 1.012 1.476 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.145 3.757 2.287 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.574 3.297 2.316 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.550 2.826 0.939 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -2.970 0.169 3.194 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.391 -0.639 3.334 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -1.835 0.652 4.476 1.00 0.00 H new ATOM 149 N ASP A 11 1.236 -1.441 0.859 1.00 0.00 N ATOM 150 CA ASP A 11 1.263 -2.156 -0.447 1.00 0.00 C ATOM 151 C ASP A 11 0.209 -3.307 -0.394 1.00 0.00 C ATOM 152 O ASP A 11 0.553 -4.483 -0.246 1.00 0.00 O ATOM 153 CB ASP A 11 2.737 -2.605 -0.748 1.00 0.00 C ATOM 154 CG ASP A 11 3.449 -1.829 -1.874 1.00 0.00 C ATOM 155 OD1 ASP A 11 3.835 -2.429 -2.880 1.00 0.00 O ATOM 0 H ASP A 11 1.271 -2.067 1.663 1.00 0.00 H new ATOM 0 HA ASP A 11 0.976 -1.522 -1.286 1.00 0.00 H new ATOM 0 HB2 ASP A 11 3.323 -2.505 0.166 1.00 0.00 H new ATOM 0 HB3 ASP A 11 2.730 -3.664 -1.008 1.00 0.00 H new ATOM 160 N THR A 12 -1.090 -2.956 -0.501 1.00 0.00 N ATOM 161 CA THR A 12 -2.224 -3.929 -0.462 1.00 0.00 C ATOM 162 C THR A 12 -3.513 -3.358 -1.134 1.00 0.00 C ATOM 163 O THR A 12 -4.158 -4.081 -1.895 1.00 0.00 O ATOM 164 CB THR A 12 -2.472 -4.555 0.949 1.00 0.00 C ATOM 165 OG1 THR A 12 -3.462 -5.575 0.857 1.00 0.00 O ATOM 166 CG2 THR A 12 -2.889 -3.590 2.075 1.00 0.00 C ATOM 0 H THR A 12 -1.392 -1.989 -0.618 1.00 0.00 H new ATOM 0 HA THR A 12 -1.914 -4.776 -1.075 1.00 0.00 H new ATOM 0 HB THR A 12 -1.491 -4.933 1.236 1.00 0.00 H new ATOM 0 HG1 THR A 12 -3.253 -6.167 0.105 1.00 0.00 H new ATOM 0 HG21 THR A 12 -3.029 -4.149 3.000 1.00 0.00 H new ATOM 0 HG22 THR A 12 -2.111 -2.840 2.219 1.00 0.00 H new ATOM 0 HG23 THR A 12 -3.822 -3.097 1.804 1.00 0.00 H new ATOM 174 N THR A 13 -3.901 -2.101 -0.831 1.00 0.00 N ATOM 175 CA THR A 13 -5.100 -1.429 -1.408 1.00 0.00 C ATOM 176 C THR A 13 -4.666 -0.021 -1.928 1.00 0.00 C ATOM 177 O THR A 13 -4.692 0.204 -3.141 1.00 0.00 O ATOM 178 CB THR A 13 -6.276 -1.454 -0.381 1.00 0.00 C ATOM 179 OG1 THR A 13 -6.667 -2.803 -0.144 1.00 0.00 O ATOM 180 CG2 THR A 13 -7.542 -0.693 -0.811 1.00 0.00 C ATOM 0 H THR A 13 -3.390 -1.513 -0.173 1.00 0.00 H new ATOM 0 HA THR A 13 -5.500 -1.957 -2.274 1.00 0.00 H new ATOM 0 HB THR A 13 -5.881 -0.953 0.503 1.00 0.00 H new ATOM 0 HG1 THR A 13 -7.404 -2.821 0.502 1.00 0.00 H new ATOM 0 HG21 THR A 13 -8.297 -0.772 -0.029 1.00 0.00 H new ATOM 0 HG22 THR A 13 -7.298 0.357 -0.975 1.00 0.00 H new ATOM 0 HG23 THR A 13 -7.929 -1.124 -1.734 1.00 0.00 H new ATOM 188 N ALA A 14 -4.274 0.915 -1.033 1.00 0.00 N ATOM 189 CA ALA A 14 -3.842 2.279 -1.419 1.00 0.00 C ATOM 190 C ALA A 14 -2.343 2.316 -1.795 1.00 0.00 C ATOM 191 O ALA A 14 -1.430 2.026 -1.021 1.00 0.00 O ATOM 192 CB ALA A 14 -4.142 3.236 -0.251 1.00 0.00 C ATOM 193 OXT ALA A 14 -2.144 2.713 -3.093 1.00 0.00 O ATOM 0 H ALA A 14 -4.248 0.747 -0.027 1.00 0.00 H new ATOM 0 HA ALA A 14 -4.394 2.593 -2.305 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -3.830 4.246 -0.518 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -5.212 3.230 -0.042 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.597 2.911 0.635 1.00 0.00 H new TER 200 ALA A 14