USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, 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 Single : A 6 SER OG : rot 65:sc= 0.502 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot -97:sc= 0.185 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -8.208 -0.280 -5.549 1.00 0.00 C HETATM 2 O ACE A 1 -7.638 -1.313 -5.191 1.00 0.00 O HETATM 3 CH3 ACE A 1 -9.227 0.397 -4.639 1.00 0.00 C HETATM 0 H1 ACE A 1 -8.894 1.409 -4.409 1.00 0.00 H new HETATM 0 H2 ACE A 1 -10.193 0.438 -5.142 1.00 0.00 H new HETATM 0 H3 ACE A 1 -9.323 -0.172 -3.714 1.00 0.00 H new ATOM 7 N ILE A 2 -7.997 0.327 -6.726 1.00 0.00 N ATOM 8 CA ILE A 2 -7.032 -0.188 -7.744 1.00 0.00 C ATOM 9 C ILE A 2 -5.806 0.773 -7.708 1.00 0.00 C ATOM 10 O ILE A 2 -5.817 1.848 -8.317 1.00 0.00 O ATOM 11 CB ILE A 2 -7.685 -0.366 -9.165 1.00 0.00 C ATOM 12 CG1 ILE A 2 -8.973 -1.248 -9.198 1.00 0.00 C ATOM 13 CG2 ILE A 2 -6.677 -0.878 -10.228 1.00 0.00 C ATOM 14 CD1 ILE A 2 -8.841 -2.702 -8.705 1.00 0.00 C ATOM 0 H ILE A 2 -8.478 1.180 -7.010 1.00 0.00 H new ATOM 0 HA ILE A 2 -6.705 -1.201 -7.507 1.00 0.00 H new ATOM 0 HB ILE A 2 -7.995 0.647 -9.420 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -9.736 -0.755 -8.596 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -9.341 -1.271 -10.224 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -7.182 -0.982 -11.188 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -5.857 -0.166 -10.325 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -6.282 -1.846 -9.919 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -9.807 -3.201 -8.781 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -8.111 -3.229 -9.319 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -8.512 -2.705 -7.666 1.00 0.00 H new ATOM 26 N TRP A 3 -4.756 0.360 -6.979 1.00 0.00 N ATOM 27 CA TRP A 3 -3.503 1.143 -6.817 1.00 0.00 C ATOM 28 C TRP A 3 -2.351 0.167 -6.448 1.00 0.00 C ATOM 29 O TRP A 3 -2.489 -0.625 -5.511 1.00 0.00 O ATOM 30 CB TRP A 3 -3.651 2.313 -5.787 1.00 0.00 C ATOM 31 CG TRP A 3 -4.161 1.988 -4.369 1.00 0.00 C ATOM 32 CD1 TRP A 3 -5.508 2.079 -3.954 1.00 0.00 C ATOM 33 CD2 TRP A 3 -3.455 1.588 -3.244 1.00 0.00 C ATOM 34 NE1 TRP A 3 -5.662 1.752 -2.596 1.00 0.00 N ATOM 35 CE2 TRP A 3 -4.380 1.438 -2.178 1.00 0.00 C ATOM 36 CE3 TRP A 3 -2.075 1.330 -3.035 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -3.932 1.023 -0.902 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -1.658 0.922 -1.769 1.00 0.00 C ATOM 39 CH2 TRP A 3 -2.570 0.773 -0.717 1.00 0.00 C ATOM 0 H TRP A 3 -4.745 -0.530 -6.480 1.00 0.00 H new ATOM 0 HA TRP A 3 -3.267 1.633 -7.762 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -2.677 2.791 -5.687 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -4.325 3.052 -6.220 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -6.322 2.366 -4.603 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -6.520 1.747 -2.045 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -1.364 1.447 -3.839 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -4.630 0.902 -0.086 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -0.612 0.717 -1.596 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -2.215 0.460 0.254 1.00 0.00 H new ATOM 50 N GLY A 4 -1.204 0.228 -7.159 1.00 0.00 N ATOM 51 CA GLY A 4 -0.034 -0.647 -6.867 1.00 0.00 C ATOM 52 C GLY A 4 0.573 -0.432 -5.460 1.00 0.00 C ATOM 53 O GLY A 4 0.443 -1.308 -4.600 1.00 0.00 O ATOM 0 H GLY A 4 -1.058 0.870 -7.938 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.338 -1.689 -6.965 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.737 -0.468 -7.616 1.00 0.00 H new HETATM 57 N DAB A 5 1.220 0.726 -5.242 1.00 0.00 N HETATM 58 CA DAB A 5 1.805 1.079 -3.925 1.00 0.00 C HETATM 59 C DAB A 5 1.778 2.623 -3.766 1.00 0.00 C HETATM 60 O DAB A 5 2.336 3.358 -4.588 1.00 0.00 O HETATM 61 CB DAB A 5 3.228 0.484 -3.718 1.00 0.00 C HETATM 62 CG DAB A 5 3.693 0.414 -2.238 1.00 0.00 C HETATM 63 ND DAB A 5 2.855 -0.472 -1.391 1.00 0.00 N HETATM 0 HG3 DAB A 5 4.724 0.063 -2.207 1.00 0.00 H new HETATM 0 HG2 DAB A 5 3.685 1.419 -1.816 1.00 0.00 H new HETATM 0 HB3 DAB A 5 3.252 -0.521 -4.140 1.00 0.00 H new HETATM 0 HB2 DAB A 5 3.943 1.083 -4.281 1.00 0.00 H new HETATM 0 HA DAB A 5 1.199 0.628 -3.139 1.00 0.00 H new HETATM 0 H DAB A 5 0.885 1.461 -5.865 1.00 0.00 H new ATOM 71 N SER A 6 1.137 3.101 -2.683 1.00 0.00 N ATOM 72 CA SER A 6 1.025 4.557 -2.380 1.00 0.00 C ATOM 73 C SER A 6 2.356 5.169 -1.853 1.00 0.00 C ATOM 74 O SER A 6 2.911 6.069 -2.489 1.00 0.00 O ATOM 75 CB SER A 6 -0.188 4.817 -1.453 1.00 0.00 C ATOM 76 OG SER A 6 -1.415 4.460 -2.083 1.00 0.00 O ATOM 0 H SER A 6 0.683 2.502 -1.993 1.00 0.00 H new ATOM 0 HA SER A 6 0.838 5.086 -3.315 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.072 4.246 -0.532 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.214 5.870 -1.174 1.00 0.00 H new ATOM 0 HG SER A 6 -1.433 3.493 -2.241 1.00 0.00 H new ATOM 82 N GLY A 7 2.851 4.673 -0.708 1.00 0.00 N ATOM 83 CA GLY A 7 4.118 5.132 -0.097 1.00 0.00 C ATOM 84 C GLY A 7 5.249 4.127 -0.385 1.00 0.00 C ATOM 85 O GLY A 7 5.937 4.247 -1.401 1.00 0.00 O ATOM 0 H GLY A 7 2.385 3.939 -0.174 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.385 6.112 -0.492 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.990 5.246 0.979 1.00 0.00 H new ATOM 89 N LYS A 8 5.432 3.149 0.519 1.00 0.00 N ATOM 90 CA LYS A 8 6.476 2.095 0.378 1.00 0.00 C ATOM 91 C LYS A 8 6.001 0.791 1.084 1.00 0.00 C ATOM 92 O LYS A 8 5.670 -0.178 0.394 1.00 0.00 O ATOM 93 CB LYS A 8 7.882 2.620 0.813 1.00 0.00 C ATOM 94 CG LYS A 8 9.076 1.661 0.592 1.00 0.00 C ATOM 95 CD LYS A 8 9.421 1.389 -0.892 1.00 0.00 C ATOM 96 CE LYS A 8 10.638 0.471 -1.115 1.00 0.00 C ATOM 97 NZ LYS A 8 10.359 -0.942 -0.774 1.00 0.00 N ATOM 0 H LYS A 8 4.870 3.059 1.365 1.00 0.00 H new ATOM 0 HA LYS A 8 6.610 1.834 -0.672 1.00 0.00 H new ATOM 0 HB2 LYS A 8 8.083 3.545 0.273 1.00 0.00 H new ATOM 0 HB3 LYS A 8 7.839 2.873 1.872 1.00 0.00 H new ATOM 0 HG2 LYS A 8 9.955 2.077 1.085 1.00 0.00 H new ATOM 0 HG3 LYS A 8 8.857 0.711 1.080 1.00 0.00 H new ATOM 0 HD2 LYS A 8 8.553 0.942 -1.376 1.00 0.00 H new ATOM 0 HD3 LYS A 8 9.607 2.342 -1.388 1.00 0.00 H new ATOM 0 HE2 LYS A 8 10.949 0.534 -2.158 1.00 0.00 H new ATOM 0 HE3 LYS A 8 11.472 0.828 -0.511 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 11.211 -1.514 -0.943 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 10.089 -1.010 0.228 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 9.581 -1.295 -1.367 1.00 0.00 H new ATOM 111 N LEU A 9 5.972 0.749 2.434 1.00 0.00 N ATOM 112 CA LEU A 9 5.528 -0.451 3.203 1.00 0.00 C ATOM 113 C LEU A 9 3.979 -0.701 3.246 1.00 0.00 C ATOM 114 O LEU A 9 3.586 -1.862 3.397 1.00 0.00 O ATOM 115 CB LEU A 9 6.189 -0.372 4.615 1.00 0.00 C ATOM 116 CG LEU A 9 6.041 -1.600 5.559 1.00 0.00 C ATOM 117 CD1 LEU A 9 6.722 -2.871 5.010 1.00 0.00 C ATOM 118 CD2 LEU A 9 6.601 -1.277 6.958 1.00 0.00 C ATOM 0 H LEU A 9 6.251 1.533 3.023 1.00 0.00 H new ATOM 0 HA LEU A 9 5.868 -1.339 2.670 1.00 0.00 H new ATOM 0 HB2 LEU A 9 7.254 -0.184 4.476 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.777 0.496 5.129 1.00 0.00 H new ATOM 0 HG LEU A 9 4.973 -1.808 5.624 1.00 0.00 H new ATOM 0 HD11 LEU A 9 6.583 -3.691 5.714 1.00 0.00 H new ATOM 0 HD12 LEU A 9 6.277 -3.137 4.051 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.788 -2.684 4.877 1.00 0.00 H new ATOM 0 HD21 LEU A 9 6.489 -2.147 7.605 1.00 0.00 H new ATOM 0 HD22 LEU A 9 7.657 -1.019 6.877 1.00 0.00 H new ATOM 0 HD23 LEU A 9 6.054 -0.436 7.384 1.00 0.00 H new ATOM 130 N ILE A 10 3.107 0.326 3.108 1.00 0.00 N ATOM 131 CA ILE A 10 1.620 0.159 3.150 1.00 0.00 C ATOM 132 C ILE A 10 1.018 -0.202 1.752 1.00 0.00 C ATOM 133 O ILE A 10 0.387 0.608 1.066 1.00 0.00 O ATOM 134 CB ILE A 10 0.909 1.356 3.889 1.00 0.00 C ATOM 135 CG1 ILE A 10 1.355 2.808 3.534 1.00 0.00 C ATOM 136 CG2 ILE A 10 1.005 1.186 5.427 1.00 0.00 C ATOM 137 CD1 ILE A 10 1.084 3.288 2.103 1.00 0.00 C ATOM 0 H ILE A 10 3.404 1.291 2.965 1.00 0.00 H new ATOM 0 HA ILE A 10 1.405 -0.713 3.767 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.111 1.277 3.512 1.00 0.00 H new ATOM 0 HG12 ILE A 10 0.858 3.493 4.221 1.00 0.00 H new ATOM 0 HG13 ILE A 10 2.426 2.889 3.722 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.508 2.023 5.917 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.522 0.254 5.721 1.00 0.00 H new ATOM 0 HG23 ILE A 10 2.053 1.161 5.726 1.00 0.00 H new ATOM 0 HD11 ILE A 10 1.442 4.311 1.989 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.605 2.641 1.397 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.013 3.254 1.904 1.00 0.00 H new ATOM 149 N ASP A 11 1.208 -1.468 1.353 1.00 0.00 N ATOM 150 CA ASP A 11 0.696 -2.021 0.069 1.00 0.00 C ATOM 151 C ASP A 11 -0.472 -2.995 0.416 1.00 0.00 C ATOM 152 O ASP A 11 -0.319 -4.220 0.366 1.00 0.00 O ATOM 153 CB ASP A 11 1.870 -2.679 -0.720 1.00 0.00 C ATOM 154 CG ASP A 11 2.947 -1.814 -1.426 1.00 0.00 C ATOM 155 OD1 ASP A 11 3.837 -2.394 -2.051 1.00 0.00 O ATOM 0 H ASP A 11 1.724 -2.150 1.909 1.00 0.00 H new ATOM 0 HA ASP A 11 0.299 -1.251 -0.592 1.00 0.00 H new ATOM 0 HB2 ASP A 11 2.394 -3.334 -0.024 1.00 0.00 H new ATOM 0 HB3 ASP A 11 1.423 -3.316 -1.483 1.00 0.00 H new ATOM 160 N THR A 12 -1.647 -2.429 0.767 1.00 0.00 N ATOM 161 CA THR A 12 -2.852 -3.219 1.157 1.00 0.00 C ATOM 162 C THR A 12 -3.634 -3.767 -0.077 1.00 0.00 C ATOM 163 O THR A 12 -3.461 -4.942 -0.410 1.00 0.00 O ATOM 164 CB THR A 12 -3.726 -2.467 2.214 1.00 0.00 C ATOM 165 OG1 THR A 12 -4.164 -1.200 1.729 1.00 0.00 O ATOM 166 CG2 THR A 12 -3.043 -2.242 3.575 1.00 0.00 C ATOM 0 H THR A 12 -1.794 -1.420 0.790 1.00 0.00 H new ATOM 0 HA THR A 12 -2.508 -4.117 1.670 1.00 0.00 H new ATOM 0 HB THR A 12 -4.569 -3.139 2.374 1.00 0.00 H new ATOM 0 HG1 THR A 12 -4.708 -0.758 2.414 1.00 0.00 H new ATOM 0 HG21 THR A 12 -3.725 -1.714 4.241 1.00 0.00 H new ATOM 0 HG22 THR A 12 -2.780 -3.205 4.014 1.00 0.00 H new ATOM 0 HG23 THR A 12 -2.140 -1.648 3.435 1.00 0.00 H new ATOM 174 N THR A 13 -4.470 -2.947 -0.750 1.00 0.00 N ATOM 175 CA THR A 13 -5.267 -3.384 -1.932 1.00 0.00 C ATOM 176 C THR A 13 -4.544 -3.000 -3.261 1.00 0.00 C ATOM 177 O THR A 13 -4.231 -1.829 -3.502 1.00 0.00 O ATOM 178 CB THR A 13 -6.741 -2.889 -1.822 1.00 0.00 C ATOM 179 OG1 THR A 13 -7.504 -3.448 -2.886 1.00 0.00 O ATOM 180 CG2 THR A 13 -6.982 -1.369 -1.826 1.00 0.00 C ATOM 0 H THR A 13 -4.616 -1.970 -0.497 1.00 0.00 H new ATOM 0 HA THR A 13 -5.333 -4.472 -1.947 1.00 0.00 H new ATOM 0 HB THR A 13 -7.047 -3.224 -0.831 1.00 0.00 H new ATOM 0 HG1 THR A 13 -7.564 -2.802 -3.620 1.00 0.00 H new ATOM 0 HG21 THR A 13 -8.050 -1.170 -1.744 1.00 0.00 H new ATOM 0 HG22 THR A 13 -6.462 -0.916 -0.982 1.00 0.00 H new ATOM 0 HG23 THR A 13 -6.604 -0.943 -2.755 1.00 0.00 H new ATOM 188 N ALA A 14 -4.301 -4.012 -4.115 1.00 0.00 N ATOM 189 CA ALA A 14 -3.618 -3.835 -5.421 1.00 0.00 C ATOM 190 C ALA A 14 -4.556 -3.365 -6.559 1.00 0.00 C ATOM 191 O ALA A 14 -5.764 -3.603 -6.616 1.00 0.00 O ATOM 192 CB ALA A 14 -2.955 -5.174 -5.793 1.00 0.00 C ATOM 193 OXT ALA A 14 -3.877 -2.668 -7.525 1.00 0.00 O ATOM 0 H ALA A 14 -4.571 -4.977 -3.924 1.00 0.00 H new ATOM 0 HA ALA A 14 -2.881 -3.040 -5.308 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.444 -5.073 -6.751 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.233 -5.449 -5.024 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.718 -5.949 -5.868 1.00 0.00 H new TER 200 ALA A 14