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 X(o=0,f=-0.0082) USER MOD Single : A 1 HIS N :NH3+ -171:sc= -0.0794 (180deg=-0.249) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= -2.02 (180deg=-2.02) USER MOD Single : A 7 THR OG1 : rot 12:sc= 0.613 USER MOD Single : A 8 SER OG : rot -80:sc= 1.04 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 7.629 -4.811 1.213 1.00 0.00 N ATOM 2 CA HIS A 1 8.284 -5.689 0.209 1.00 0.00 C ATOM 3 C HIS A 1 8.691 -7.028 0.820 1.00 0.00 C ATOM 4 O HIS A 1 8.889 -8.010 0.106 1.00 0.00 O ATOM 5 CB HIS A 1 9.513 -4.965 -0.345 1.00 0.00 C ATOM 6 CG HIS A 1 9.681 -5.119 -1.824 1.00 0.00 C ATOM 7 ND1 HIS A 1 9.401 -4.112 -2.723 1.00 0.00 N ATOM 8 CD2 HIS A 1 10.105 -6.172 -2.562 1.00 0.00 C ATOM 9 CE1 HIS A 1 9.644 -4.539 -3.950 1.00 0.00 C ATOM 10 NE2 HIS A 1 10.073 -5.785 -3.879 1.00 0.00 N ATOM 0 H1 HIS A 1 7.230 -3.977 0.737 1.00 0.00 H new ATOM 0 H2 HIS A 1 6.868 -5.336 1.689 1.00 0.00 H new ATOM 0 H3 HIS A 1 8.331 -4.505 1.917 1.00 0.00 H new ATOM 0 HA HIS A 1 7.577 -5.899 -0.593 1.00 0.00 H new ATOM 0 HB2 HIS A 1 9.439 -3.904 -0.104 1.00 0.00 H new ATOM 0 HB3 HIS A 1 10.404 -5.344 0.155 1.00 0.00 H new ATOM 0 HD2 HIS A 1 10.411 -7.137 -2.185 1.00 0.00 H new ATOM 0 HE1 HIS A 1 9.514 -3.966 -4.856 1.00 0.00 H new ATOM 0 HE2 HIS A 1 10.338 -6.367 -4.674 1.00 0.00 H new HETATM 21 N AIB A 2 8.815 -7.061 2.146 1.00 0.00 N HETATM 22 CA AIB A 2 9.200 -8.287 2.850 1.00 0.00 C HETATM 23 C AIB A 2 9.194 -8.029 4.360 1.00 0.00 C HETATM 24 O AIB A 2 8.266 -8.428 5.063 1.00 0.00 O HETATM 25 CB1 AIB A 2 10.581 -8.726 2.404 1.00 0.00 C HETATM 26 CB2 AIB A 2 8.230 -9.404 2.515 1.00 0.00 C HETATM 0 H AIB A 2 8.656 -6.258 2.754 1.00 0.00 H new HETATM 0 HB11 AIB A 2 10.861 -9.638 2.931 1.00 0.00 H new HETATM 0 HB12 AIB A 2 10.574 -8.915 1.331 1.00 0.00 H new HETATM 0 HB13 AIB A 2 11.303 -7.941 2.629 1.00 0.00 H new HETATM 0 HB21 AIB A 2 8.524 -10.311 3.043 1.00 0.00 H new HETATM 0 HB22 AIB A 2 7.224 -9.116 2.821 1.00 0.00 H new HETATM 0 HB23 AIB A 2 8.244 -9.588 1.441 1.00 0.00 H new ATOM 34 N GLU A 3 10.235 -7.361 4.848 1.00 0.00 N ATOM 35 CA GLU A 3 10.345 -7.053 6.270 1.00 0.00 C ATOM 36 C GLU A 3 9.380 -5.939 6.662 1.00 0.00 C ATOM 37 O GLU A 3 8.900 -5.891 7.794 1.00 0.00 O ATOM 38 CB GLU A 3 11.779 -6.648 6.617 1.00 0.00 C ATOM 39 CG GLU A 3 12.201 -7.052 8.021 1.00 0.00 C ATOM 40 CD GLU A 3 13.052 -5.997 8.700 1.00 0.00 C ATOM 41 OE1 GLU A 3 12.592 -4.841 8.806 1.00 0.00 O ATOM 42 OE2 GLU A 3 14.179 -6.327 9.125 1.00 0.00 O ATOM 0 H GLU A 3 11.013 -7.023 4.281 1.00 0.00 H new ATOM 0 HA GLU A 3 10.083 -7.950 6.831 1.00 0.00 H new ATOM 0 HB2 GLU A 3 12.460 -7.101 5.897 1.00 0.00 H new ATOM 0 HB3 GLU A 3 11.878 -5.567 6.513 1.00 0.00 H new ATOM 0 HG2 GLU A 3 11.312 -7.240 8.624 1.00 0.00 H new ATOM 0 HG3 GLU A 3 12.758 -7.988 7.974 1.00 0.00 H new ATOM 49 N GLY A 4 9.101 -5.046 5.719 1.00 0.00 N ATOM 50 CA GLY A 4 8.193 -3.946 5.987 1.00 0.00 C ATOM 51 C GLY A 4 6.742 -4.386 6.060 1.00 0.00 C ATOM 52 O GLY A 4 5.880 -3.622 6.494 1.00 0.00 O ATOM 0 H GLY A 4 9.487 -5.064 4.775 1.00 0.00 H new ATOM 0 HA2 GLY A 4 8.472 -3.472 6.928 1.00 0.00 H new ATOM 0 HA3 GLY A 4 8.301 -3.193 5.206 1.00 0.00 H new ATOM 56 N LYS A 5 6.470 -5.617 5.635 1.00 0.00 N ATOM 57 CA LYS A 5 5.112 -6.149 5.657 1.00 0.00 C ATOM 58 C LYS A 5 4.542 -6.119 7.075 1.00 0.00 C ATOM 59 O LYS A 5 3.398 -5.715 7.285 1.00 0.00 O ATOM 60 CB LYS A 5 5.095 -7.576 5.077 1.00 0.00 C ATOM 61 CG LYS A 5 4.549 -8.648 6.016 1.00 0.00 C ATOM 62 CD LYS A 5 3.046 -8.516 6.205 1.00 0.00 C ATOM 63 CE LYS A 5 2.637 -8.796 7.644 1.00 0.00 C ATOM 64 NZ LYS A 5 2.013 -7.634 8.272 1.00 0.00 N ATOM 0 H LYS A 5 7.171 -6.263 5.272 1.00 0.00 H new ATOM 0 HA LYS A 5 4.476 -5.519 5.034 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.497 -7.574 4.165 1.00 0.00 H new ATOM 0 HB3 LYS A 5 6.111 -7.848 4.791 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.780 -9.635 5.615 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.046 -8.572 6.983 1.00 0.00 H new ATOM 0 HD2 LYS A 5 2.730 -7.511 5.925 1.00 0.00 H new ATOM 0 HD3 LYS A 5 2.532 -9.209 5.538 1.00 0.00 H new ATOM 0 HE2 LYS A 5 1.943 -9.636 7.667 1.00 0.00 H new ATOM 0 HE3 LYS A 5 3.514 -9.091 8.219 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 1.750 -7.868 9.251 1.00 0.00 H new ATOM 76 N PHE A 6 5.346 -6.548 8.044 1.00 0.00 N ATOM 77 CA PHE A 6 4.920 -6.569 9.440 1.00 0.00 C ATOM 78 C PHE A 6 4.380 -5.206 9.866 1.00 0.00 C ATOM 79 O PHE A 6 3.309 -5.110 10.466 1.00 0.00 O ATOM 80 CB PHE A 6 6.086 -6.976 10.345 1.00 0.00 C ATOM 81 CG PHE A 6 5.919 -8.334 10.965 1.00 0.00 C ATOM 82 CD1 PHE A 6 5.682 -9.447 10.174 1.00 0.00 C ATOM 83 CD2 PHE A 6 6.000 -8.498 12.338 1.00 0.00 C ATOM 84 CE1 PHE A 6 5.528 -10.698 10.741 1.00 0.00 C ATOM 85 CE2 PHE A 6 5.847 -9.746 12.912 1.00 0.00 C ATOM 86 CZ PHE A 6 5.611 -10.848 12.112 1.00 0.00 C ATOM 0 H PHE A 6 6.296 -6.886 7.888 1.00 0.00 H new ATOM 0 HA PHE A 6 4.120 -7.302 9.539 1.00 0.00 H new ATOM 0 HB2 PHE A 6 7.008 -6.962 9.764 1.00 0.00 H new ATOM 0 HB3 PHE A 6 6.196 -6.235 11.137 1.00 0.00 H new ATOM 0 HD1 PHE A 6 5.617 -9.335 9.102 1.00 0.00 H new ATOM 0 HD2 PHE A 6 6.185 -7.640 12.968 1.00 0.00 H new ATOM 0 HE1 PHE A 6 5.343 -11.557 10.113 1.00 0.00 H new ATOM 0 HE2 PHE A 6 5.912 -9.860 13.984 1.00 0.00 H new ATOM 0 HZ PHE A 6 5.492 -11.825 12.558 1.00 0.00 H new ATOM 96 N THR A 7 5.129 -4.156 9.550 1.00 0.00 N ATOM 97 CA THR A 7 4.728 -2.799 9.899 1.00 0.00 C ATOM 98 C THR A 7 3.686 -2.257 8.925 1.00 0.00 C ATOM 99 O THR A 7 2.965 -1.311 9.240 1.00 0.00 O ATOM 100 CB THR A 7 5.936 -1.845 9.923 1.00 0.00 C ATOM 101 OG1 THR A 7 6.698 -1.986 8.718 1.00 0.00 O ATOM 102 CG2 THR A 7 6.823 -2.126 11.126 1.00 0.00 C ATOM 0 H THR A 7 6.017 -4.219 9.053 1.00 0.00 H new ATOM 0 HA THR A 7 4.292 -2.850 10.897 1.00 0.00 H new ATOM 0 HB THR A 7 5.562 -0.824 9.997 1.00 0.00 H new ATOM 0 HG1 THR A 7 6.187 -2.511 8.067 1.00 0.00 H new ATOM 0 HG21 THR A 7 7.670 -1.440 11.122 1.00 0.00 H new ATOM 0 HG22 THR A 7 6.248 -1.988 12.042 1.00 0.00 H new ATOM 0 HG23 THR A 7 7.187 -3.152 11.078 1.00 0.00 H new ATOM 110 N SER A 8 3.609 -2.857 7.741 1.00 0.00 N ATOM 111 CA SER A 8 2.651 -2.425 6.730 1.00 0.00 C ATOM 112 C SER A 8 1.220 -2.582 7.236 1.00 0.00 C ATOM 113 O SER A 8 0.391 -1.686 7.072 1.00 0.00 O ATOM 114 CB SER A 8 2.843 -3.224 5.438 1.00 0.00 C ATOM 115 OG SER A 8 2.093 -4.426 5.462 1.00 0.00 O ATOM 0 H SER A 8 4.197 -3.641 7.459 1.00 0.00 H new ATOM 0 HA SER A 8 2.829 -1.370 6.523 1.00 0.00 H new ATOM 0 HB2 SER A 8 2.538 -2.619 4.584 1.00 0.00 H new ATOM 0 HB3 SER A 8 3.900 -3.454 5.304 1.00 0.00 H new ATOM 0 HG SER A 8 2.572 -5.100 5.989 1.00 0.00 H new ATOM 121 N GLU A 9 0.939 -3.728 7.851 1.00 0.00 N ATOM 122 CA GLU A 9 -0.392 -4.004 8.380 1.00 0.00 C ATOM 123 C GLU A 9 -0.546 -3.450 9.793 1.00 0.00 C ATOM 124 O GLU A 9 -1.617 -2.974 10.169 1.00 0.00 O ATOM 125 CB GLU A 9 -0.664 -5.510 8.376 1.00 0.00 C ATOM 126 CG GLU A 9 0.268 -6.301 9.279 1.00 0.00 C ATOM 127 CD GLU A 9 0.737 -7.595 8.643 1.00 0.00 C ATOM 128 OE1 GLU A 9 0.222 -8.671 8.944 1.00 0.00 O ATOM 0 H GLU A 9 1.614 -4.479 7.995 1.00 0.00 H new ATOM 0 HA GLU A 9 -1.119 -3.509 7.736 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -1.694 -5.685 8.688 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.572 -5.884 7.356 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.134 -5.688 9.527 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -0.243 -6.525 10.215 1.00 0.00 H new ATOM 135 N PHE A 10 0.530 -3.510 10.570 1.00 0.00 N ATOM 136 CA PHE A 10 0.510 -3.008 11.939 1.00 0.00 C ATOM 137 C PHE A 10 0.449 -1.485 11.951 1.00 0.00 C ATOM 138 O PHE A 10 -0.358 -0.889 12.665 1.00 0.00 O ATOM 139 CB PHE A 10 1.745 -3.489 12.702 1.00 0.00 C ATOM 140 CG PHE A 10 1.467 -3.839 14.136 1.00 0.00 C ATOM 141 CD1 PHE A 10 0.985 -2.882 15.014 1.00 0.00 C ATOM 142 CD2 PHE A 10 1.688 -5.124 14.604 1.00 0.00 C ATOM 143 CE1 PHE A 10 0.727 -3.201 16.334 1.00 0.00 C ATOM 144 CE2 PHE A 10 1.433 -5.449 15.923 1.00 0.00 C ATOM 145 CZ PHE A 10 0.952 -4.486 16.789 1.00 0.00 C ATOM 0 H PHE A 10 1.425 -3.900 10.276 1.00 0.00 H new ATOM 0 HA PHE A 10 -0.381 -3.396 12.432 1.00 0.00 H new ATOM 0 HB2 PHE A 10 2.157 -4.363 12.197 1.00 0.00 H new ATOM 0 HB3 PHE A 10 2.509 -2.712 12.668 1.00 0.00 H new ATOM 0 HD1 PHE A 10 0.809 -1.876 14.663 1.00 0.00 H new ATOM 0 HD2 PHE A 10 2.064 -5.880 13.931 1.00 0.00 H new ATOM 0 HE1 PHE A 10 0.350 -2.447 17.009 1.00 0.00 H new ATOM 0 HE2 PHE A 10 1.609 -6.454 16.276 1.00 0.00 H new ATOM 0 HZ PHE A 10 0.752 -4.737 17.820 1.00 0.00 H new HETATM 155 C PH8 A 11 0.812 1.063 9.710 1.00 0.00 C HETATM 156 N PH8 A 11 1.306 -0.862 11.150 1.00 0.00 N HETATM 157 O PH8 A 11 0.255 2.155 9.601 1.00 0.00 O HETATM 158 CA PH8 A 11 1.354 0.592 11.057 1.00 0.00 C HETATM 159 CB PH8 A 11 2.789 1.089 11.248 1.00 0.00 C HETATM 160 CG PH8 A 11 2.972 4.078 9.087 1.00 0.00 C HETATM 161 CI PH8 A 11 2.931 2.600 11.142 1.00 0.00 C HETATM 162 CJ PH8 A 11 3.671 3.009 9.878 1.00 0.00 C HETATM 163 CZ PH8 A 11 1.680 6.058 7.624 1.00 0.00 C HETATM 164 CD1 PH8 A 11 2.841 5.360 9.596 1.00 0.00 C HETATM 165 CD2 PH8 A 11 2.447 3.801 7.835 1.00 0.00 C HETATM 166 CE1 PH8 A 11 2.200 6.347 8.871 1.00 0.00 C HETATM 167 CE2 PH8 A 11 1.805 4.783 7.106 1.00 0.00 C HETATM 181 N NH2 A 12 0.971 0.233 8.684 1.00 0.00 N TER 184 NH2 A 12