USER MOD reduce.3.24.130724 H: found=0, std=0, add=73, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 88 hydrogens (22 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 LYS HZ1 : A 5 LYS NZ : A 9 GLU CD :(NH2R) USER MOD NoAdj-H: A 5 LYS HZ3 : A 5 LYS NZ : A 9 GLU CD :(NH2R) USER MOD Single : A 1 HIS : no HD1:sc= -0.172 K(o=-0.17,f=-2.9!) USER MOD Single : A 1 HIS N :NH3+ -122:sc= 1.18 (180deg=-0.157) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= -1.7 (180deg=-1.7) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.0181 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 11.432 -7.064 -0.214 1.00 0.00 N ATOM 2 CA HIS A 1 10.786 -8.398 -0.107 1.00 0.00 C ATOM 3 C HIS A 1 9.450 -8.305 0.623 1.00 0.00 C ATOM 4 O HIS A 1 8.392 -8.520 0.031 1.00 0.00 O ATOM 5 CB HIS A 1 11.733 -9.342 0.638 1.00 0.00 C ATOM 6 CG HIS A 1 13.149 -9.276 0.156 1.00 0.00 C ATOM 7 ND1 HIS A 1 13.951 -8.166 0.322 1.00 0.00 N ATOM 8 CD2 HIS A 1 13.909 -10.191 -0.493 1.00 0.00 C ATOM 9 CE1 HIS A 1 15.140 -8.401 -0.203 1.00 0.00 C ATOM 10 NE2 HIS A 1 15.141 -9.622 -0.703 1.00 0.00 N ATOM 0 H1 HIS A 1 11.597 -6.837 -1.216 1.00 0.00 H new ATOM 0 H2 HIS A 1 10.812 -6.343 0.207 1.00 0.00 H new ATOM 0 H3 HIS A 1 12.341 -7.077 0.292 1.00 0.00 H new ATOM 0 HA HIS A 1 10.587 -8.781 -1.108 1.00 0.00 H new ATOM 0 HB2 HIS A 1 11.709 -9.103 1.701 1.00 0.00 H new ATOM 0 HB3 HIS A 1 11.370 -10.364 0.533 1.00 0.00 H new ATOM 0 HD2 HIS A 1 13.603 -11.183 -0.790 1.00 0.00 H new ATOM 0 HE1 HIS A 1 15.970 -7.711 -0.220 1.00 0.00 H new ATOM 0 HE2 HIS A 1 15.929 -10.071 -1.170 1.00 0.00 H new HETATM 21 N AIB A 2 9.505 -7.981 1.912 1.00 0.00 N HETATM 22 CA AIB A 2 8.294 -7.857 2.728 1.00 0.00 C HETATM 23 C AIB A 2 8.679 -7.495 4.165 1.00 0.00 C HETATM 24 O AIB A 2 8.034 -7.932 5.118 1.00 0.00 O HETATM 25 CB1 AIB A 2 7.524 -9.164 2.714 1.00 0.00 C HETATM 26 CB2 AIB A 2 7.391 -6.782 2.152 1.00 0.00 C HETATM 0 H AIB A 2 10.373 -7.799 2.416 1.00 0.00 H new HETATM 0 HB11 AIB A 2 6.625 -9.063 3.323 1.00 0.00 H new HETATM 0 HB12 AIB A 2 7.243 -9.410 1.690 1.00 0.00 H new HETATM 0 HB13 AIB A 2 8.150 -9.959 3.119 1.00 0.00 H new HETATM 0 HB21 AIB A 2 6.493 -6.695 2.763 1.00 0.00 H new HETATM 0 HB22 AIB A 2 7.919 -5.828 2.145 1.00 0.00 H new HETATM 0 HB23 AIB A 2 7.112 -7.049 1.133 1.00 0.00 H new ATOM 34 N GLU A 3 9.730 -6.694 4.312 1.00 0.00 N ATOM 35 CA GLU A 3 10.193 -6.276 5.630 1.00 0.00 C ATOM 36 C GLU A 3 9.252 -5.240 6.233 1.00 0.00 C ATOM 37 O GLU A 3 9.097 -5.162 7.451 1.00 0.00 O ATOM 38 CB GLU A 3 11.609 -5.705 5.538 1.00 0.00 C ATOM 39 CG GLU A 3 11.777 -4.670 4.437 1.00 0.00 C ATOM 40 CD GLU A 3 12.497 -3.423 4.913 1.00 0.00 C ATOM 41 OE1 GLU A 3 13.169 -3.490 5.963 1.00 0.00 O ATOM 42 OE2 GLU A 3 12.387 -2.380 4.236 1.00 0.00 O ATOM 0 H GLU A 3 10.276 -6.322 3.535 1.00 0.00 H new ATOM 0 HA GLU A 3 10.204 -7.152 6.279 1.00 0.00 H new ATOM 0 HB2 GLU A 3 11.872 -5.252 6.494 1.00 0.00 H new ATOM 0 HB3 GLU A 3 12.311 -6.521 5.368 1.00 0.00 H new ATOM 0 HG2 GLU A 3 12.332 -5.112 3.610 1.00 0.00 H new ATOM 0 HG3 GLU A 3 10.796 -4.393 4.051 1.00 0.00 H new ATOM 49 N GLY A 4 8.624 -4.448 5.371 1.00 0.00 N ATOM 50 CA GLY A 4 7.704 -3.428 5.837 1.00 0.00 C ATOM 51 C GLY A 4 6.265 -3.910 5.878 1.00 0.00 C ATOM 52 O GLY A 4 5.360 -3.146 6.213 1.00 0.00 O ATOM 0 H GLY A 4 8.736 -4.494 4.358 1.00 0.00 H new ATOM 0 HA2 GLY A 4 8.003 -3.104 6.834 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.773 -2.557 5.185 1.00 0.00 H new ATOM 56 N LYS A 5 6.049 -5.180 5.539 1.00 0.00 N ATOM 57 CA LYS A 5 4.707 -5.750 5.542 1.00 0.00 C ATOM 58 C LYS A 5 4.172 -5.861 6.969 1.00 0.00 C ATOM 59 O LYS A 5 3.054 -5.436 7.256 1.00 0.00 O ATOM 60 CB LYS A 5 4.714 -7.121 4.841 1.00 0.00 C ATOM 61 CG LYS A 5 4.055 -8.250 5.626 1.00 0.00 C ATOM 62 CD LYS A 5 2.560 -8.022 5.795 1.00 0.00 C ATOM 63 CE LYS A 5 2.077 -8.482 7.163 1.00 0.00 C ATOM 64 NZ LYS A 5 1.538 -7.379 7.956 1.00 0.00 N ATOM 0 H LYS A 5 6.784 -5.830 5.260 1.00 0.00 H new ATOM 0 HA LYS A 5 4.041 -5.087 4.990 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.208 -7.024 3.880 1.00 0.00 H new ATOM 0 HB3 LYS A 5 5.747 -7.399 4.631 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.223 -9.196 5.112 1.00 0.00 H new ATOM 0 HG3 LYS A 5 4.523 -8.333 6.607 1.00 0.00 H new ATOM 0 HD2 LYS A 5 2.335 -6.963 5.666 1.00 0.00 H new ATOM 0 HD3 LYS A 5 2.019 -8.560 5.017 1.00 0.00 H new ATOM 0 HE2 LYS A 5 1.310 -9.246 7.038 1.00 0.00 H new ATOM 0 HE3 LYS A 5 2.904 -8.945 7.702 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 1.221 -7.738 8.879 1.00 0.00 H new ATOM 76 N PHE A 6 4.977 -6.436 7.858 1.00 0.00 N ATOM 77 CA PHE A 6 4.581 -6.604 9.253 1.00 0.00 C ATOM 78 C PHE A 6 4.105 -5.283 9.850 1.00 0.00 C ATOM 79 O PHE A 6 3.043 -5.216 10.471 1.00 0.00 O ATOM 80 CB PHE A 6 5.750 -7.155 10.071 1.00 0.00 C ATOM 81 CG PHE A 6 5.682 -8.640 10.287 1.00 0.00 C ATOM 82 CD1 PHE A 6 6.205 -9.514 9.347 1.00 0.00 C ATOM 83 CD2 PHE A 6 5.095 -9.161 11.428 1.00 0.00 C ATOM 84 CE1 PHE A 6 6.143 -10.881 9.543 1.00 0.00 C ATOM 85 CE2 PHE A 6 5.030 -10.526 11.629 1.00 0.00 C ATOM 86 CZ PHE A 6 5.555 -11.387 10.685 1.00 0.00 C ATOM 0 H PHE A 6 5.907 -6.793 7.638 1.00 0.00 H new ATOM 0 HA PHE A 6 3.754 -7.313 9.287 1.00 0.00 H new ATOM 0 HB2 PHE A 6 6.684 -6.912 9.565 1.00 0.00 H new ATOM 0 HB3 PHE A 6 5.773 -6.655 11.040 1.00 0.00 H new ATOM 0 HD1 PHE A 6 6.666 -9.123 8.452 1.00 0.00 H new ATOM 0 HD2 PHE A 6 4.683 -8.492 12.169 1.00 0.00 H new ATOM 0 HE1 PHE A 6 6.554 -11.552 8.804 1.00 0.00 H new ATOM 0 HE2 PHE A 6 4.569 -10.920 12.523 1.00 0.00 H new ATOM 0 HZ PHE A 6 5.506 -12.455 10.840 1.00 0.00 H new ATOM 96 N THR A 7 4.899 -4.236 9.660 1.00 0.00 N ATOM 97 CA THR A 7 4.559 -2.920 10.183 1.00 0.00 C ATOM 98 C THR A 7 3.553 -2.204 9.287 1.00 0.00 C ATOM 99 O THR A 7 2.864 -1.283 9.728 1.00 0.00 O ATOM 100 CB THR A 7 5.810 -2.038 10.342 1.00 0.00 C ATOM 101 OG1 THR A 7 6.977 -2.860 10.464 1.00 0.00 O ATOM 102 CG2 THR A 7 5.687 -1.140 11.563 1.00 0.00 C ATOM 0 H THR A 7 5.781 -4.273 9.149 1.00 0.00 H new ATOM 0 HA THR A 7 4.109 -3.081 11.163 1.00 0.00 H new ATOM 0 HB THR A 7 5.899 -1.410 9.456 1.00 0.00 H new ATOM 0 HG1 THR A 7 7.769 -2.291 10.563 1.00 0.00 H new ATOM 0 HG21 THR A 7 6.583 -0.526 11.655 1.00 0.00 H new ATOM 0 HG22 THR A 7 4.815 -0.495 11.454 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.575 -1.754 12.457 1.00 0.00 H new ATOM 110 N SER A 8 3.469 -2.628 8.030 1.00 0.00 N ATOM 111 CA SER A 8 2.542 -2.020 7.083 1.00 0.00 C ATOM 112 C SER A 8 1.103 -2.139 7.577 1.00 0.00 C ATOM 113 O SER A 8 0.342 -1.171 7.544 1.00 0.00 O ATOM 114 CB SER A 8 2.678 -2.677 5.708 1.00 0.00 C ATOM 115 OG SER A 8 1.547 -2.408 4.897 1.00 0.00 O ATOM 0 H SER A 8 4.030 -3.388 7.645 1.00 0.00 H new ATOM 0 HA SER A 8 2.792 -0.962 6.998 1.00 0.00 H new ATOM 0 HB2 SER A 8 3.578 -2.311 5.214 1.00 0.00 H new ATOM 0 HB3 SER A 8 2.796 -3.754 5.827 1.00 0.00 H new ATOM 0 HG SER A 8 1.661 -2.838 4.024 1.00 0.00 H new ATOM 121 N GLU A 9 0.738 -3.333 8.037 1.00 0.00 N ATOM 122 CA GLU A 9 -0.609 -3.579 8.540 1.00 0.00 C ATOM 123 C GLU A 9 -0.712 -3.230 10.021 1.00 0.00 C ATOM 124 O GLU A 9 -1.736 -2.723 10.479 1.00 0.00 O ATOM 125 CB GLU A 9 -1.002 -5.041 8.316 1.00 0.00 C ATOM 126 CG GLU A 9 -0.128 -6.030 9.070 1.00 0.00 C ATOM 127 CD GLU A 9 0.246 -7.235 8.231 1.00 0.00 C ATOM 128 OE1 GLU A 9 -0.563 -8.140 8.027 1.00 0.00 O ATOM 0 H GLU A 9 1.356 -4.144 8.071 1.00 0.00 H new ATOM 0 HA GLU A 9 -1.297 -2.938 7.989 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -2.039 -5.180 8.621 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.950 -5.263 7.250 1.00 0.00 H new ATOM 0 HG2 GLU A 9 0.780 -5.527 9.402 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -0.653 -6.364 9.965 1.00 0.00 H new ATOM 135 N PHE A 10 0.356 -3.499 10.765 1.00 0.00 N ATOM 136 CA PHE A 10 0.383 -3.205 12.193 1.00 0.00 C ATOM 137 C PHE A 10 0.365 -1.699 12.427 1.00 0.00 C ATOM 138 O PHE A 10 -0.434 -1.189 13.213 1.00 0.00 O ATOM 139 CB PHE A 10 1.626 -3.817 12.840 1.00 0.00 C ATOM 140 CG PHE A 10 1.433 -5.237 13.292 1.00 0.00 C ATOM 141 CD1 PHE A 10 0.802 -6.159 12.472 1.00 0.00 C ATOM 142 CD2 PHE A 10 1.885 -5.650 14.535 1.00 0.00 C ATOM 143 CE1 PHE A 10 0.623 -7.466 12.885 1.00 0.00 C ATOM 144 CE2 PHE A 10 1.710 -6.956 14.953 1.00 0.00 C ATOM 145 CZ PHE A 10 1.078 -7.865 14.126 1.00 0.00 C ATOM 0 H PHE A 10 1.212 -3.919 10.404 1.00 0.00 H new ATOM 0 HA PHE A 10 -0.505 -3.643 12.650 1.00 0.00 H new ATOM 0 HB2 PHE A 10 2.451 -3.780 12.128 1.00 0.00 H new ATOM 0 HB3 PHE A 10 1.916 -3.208 13.696 1.00 0.00 H new ATOM 0 HD1 PHE A 10 0.446 -5.853 11.499 1.00 0.00 H new ATOM 0 HD2 PHE A 10 2.380 -4.943 15.185 1.00 0.00 H new ATOM 0 HE1 PHE A 10 0.128 -8.174 12.238 1.00 0.00 H new ATOM 0 HE2 PHE A 10 2.067 -7.265 15.924 1.00 0.00 H new ATOM 0 HZ PHE A 10 0.940 -8.886 14.450 1.00 0.00 H new HETATM 155 C PH8 A 11 0.824 1.131 10.583 1.00 0.00 C HETATM 156 N PH8 A 11 1.250 -0.995 11.730 1.00 0.00 N HETATM 157 O PH8 A 11 0.303 2.246 10.631 1.00 0.00 O HETATM 158 CA PH8 A 11 1.342 0.454 11.848 1.00 0.00 C HETATM 159 CB PH8 A 11 2.789 0.873 12.110 1.00 0.00 C HETATM 160 CG PH8 A 11 3.744 4.007 14.044 1.00 0.00 C HETATM 161 CI PH8 A 11 2.969 2.374 12.270 1.00 0.00 C HETATM 162 CJ PH8 A 11 2.923 2.788 13.732 1.00 0.00 C HETATM 163 CZ PH8 A 11 5.262 6.262 14.625 1.00 0.00 C HETATM 164 CD1 PH8 A 11 3.696 5.121 13.222 1.00 0.00 C HETATM 165 CD2 PH8 A 11 4.563 4.038 15.162 1.00 0.00 C HETATM 166 CE1 PH8 A 11 4.450 6.243 13.508 1.00 0.00 C HETATM 167 CE2 PH8 A 11 5.319 5.158 15.453 1.00 0.00 C HETATM 181 N NH2 A 12 0.963 0.453 9.448 1.00 0.00 N TER 184 NH2 A 12