USER MOD reduce.3.24.130724 H: found=0, std=0, add=73, rem=0, adj=4 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 HZ2 : 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= 0.069 K(o=0.069,f=-1.1) USER MOD Single : A 1 HIS N :NH3+ 165:sc= 0.111 (180deg=0.0679) USER MOD Single : A 5 LYS NZ :NH3+ -96:sc= -1.76! (180deg=-2.96) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 7.151 -5.650 0.067 1.00 0.00 N ATOM 2 CA HIS A 1 7.497 -7.081 -0.138 1.00 0.00 C ATOM 3 C HIS A 1 8.746 -7.463 0.651 1.00 0.00 C ATOM 4 O HIS A 1 9.758 -7.866 0.077 1.00 0.00 O ATOM 5 CB HIS A 1 7.719 -7.319 -1.633 1.00 0.00 C ATOM 6 CG HIS A 1 6.450 -7.490 -2.408 1.00 0.00 C ATOM 7 ND1 HIS A 1 5.450 -6.541 -2.436 1.00 0.00 N ATOM 8 CD2 HIS A 1 6.020 -8.509 -3.190 1.00 0.00 C ATOM 9 CE1 HIS A 1 4.460 -6.968 -3.199 1.00 0.00 C ATOM 10 NE2 HIS A 1 4.781 -8.159 -3.669 1.00 0.00 N ATOM 0 H1 HIS A 1 6.469 -5.350 -0.659 1.00 0.00 H new ATOM 0 H2 HIS A 1 6.730 -5.526 1.010 1.00 0.00 H new ATOM 0 H3 HIS A 1 8.012 -5.071 -0.006 1.00 0.00 H new ATOM 0 HA HIS A 1 6.679 -7.704 0.223 1.00 0.00 H new ATOM 0 HB2 HIS A 1 8.277 -6.479 -2.047 1.00 0.00 H new ATOM 0 HB3 HIS A 1 8.337 -8.208 -1.763 1.00 0.00 H new ATOM 0 HD2 HIS A 1 6.552 -9.426 -3.398 1.00 0.00 H new ATOM 0 HE1 HIS A 1 3.544 -6.434 -3.403 1.00 0.00 H new ATOM 0 HE2 HIS A 1 4.203 -8.727 -4.288 1.00 0.00 H new HETATM 21 N AIB A 2 8.667 -7.330 1.972 1.00 0.00 N HETATM 22 CA AIB A 2 9.793 -7.659 2.850 1.00 0.00 C HETATM 23 C AIB A 2 9.378 -7.428 4.306 1.00 0.00 C HETATM 24 O AIB A 2 8.190 -7.353 4.616 1.00 0.00 O HETATM 25 CB1 AIB A 2 10.986 -6.788 2.503 1.00 0.00 C HETATM 26 CB2 AIB A 2 10.200 -9.107 2.652 1.00 0.00 C HETATM 0 H AIB A 2 7.836 -6.997 2.461 1.00 0.00 H new HETATM 0 HB11 AIB A 2 11.821 -7.036 3.159 1.00 0.00 H new HETATM 0 HB12 AIB A 2 11.274 -6.962 1.466 1.00 0.00 H new HETATM 0 HB13 AIB A 2 10.721 -5.739 2.634 1.00 0.00 H new HETATM 0 HB21 AIB A 2 11.038 -9.343 3.309 1.00 0.00 H new HETATM 0 HB22 AIB A 2 9.358 -9.757 2.890 1.00 0.00 H new HETATM 0 HB23 AIB A 2 10.497 -9.263 1.615 1.00 0.00 H new ATOM 34 N GLU A 3 10.365 -7.316 5.193 1.00 0.00 N ATOM 35 CA GLU A 3 10.098 -7.091 6.611 1.00 0.00 C ATOM 36 C GLU A 3 9.172 -5.894 6.811 1.00 0.00 C ATOM 37 O GLU A 3 8.462 -5.808 7.813 1.00 0.00 O ATOM 38 CB GLU A 3 11.409 -6.871 7.369 1.00 0.00 C ATOM 39 CG GLU A 3 11.950 -8.129 8.029 1.00 0.00 C ATOM 40 CD GLU A 3 12.770 -8.980 7.079 1.00 0.00 C ATOM 41 OE1 GLU A 3 13.576 -8.409 6.315 1.00 0.00 O ATOM 42 OE2 GLU A 3 12.607 -10.218 7.100 1.00 0.00 O ATOM 0 H GLU A 3 11.355 -7.377 4.955 1.00 0.00 H new ATOM 0 HA GLU A 3 9.602 -7.978 7.006 1.00 0.00 H new ATOM 0 HB2 GLU A 3 12.157 -6.483 6.678 1.00 0.00 H new ATOM 0 HB3 GLU A 3 11.254 -6.108 8.132 1.00 0.00 H new ATOM 0 HG2 GLU A 3 12.566 -7.850 8.884 1.00 0.00 H new ATOM 0 HG3 GLU A 3 11.118 -8.719 8.414 1.00 0.00 H new ATOM 49 N GLY A 4 9.182 -4.975 5.850 1.00 0.00 N ATOM 50 CA GLY A 4 8.338 -3.798 5.938 1.00 0.00 C ATOM 51 C GLY A 4 6.878 -4.142 6.170 1.00 0.00 C ATOM 52 O GLY A 4 6.116 -3.322 6.683 1.00 0.00 O ATOM 0 H GLY A 4 9.760 -5.025 5.011 1.00 0.00 H new ATOM 0 HA2 GLY A 4 8.691 -3.162 6.750 1.00 0.00 H new ATOM 0 HA3 GLY A 4 8.430 -3.220 5.018 1.00 0.00 H new ATOM 56 N LYS A 5 6.487 -5.357 5.793 1.00 0.00 N ATOM 57 CA LYS A 5 5.108 -5.802 5.966 1.00 0.00 C ATOM 58 C LYS A 5 4.685 -5.709 7.426 1.00 0.00 C ATOM 59 O LYS A 5 3.569 -5.289 7.731 1.00 0.00 O ATOM 60 CB LYS A 5 4.941 -7.241 5.472 1.00 0.00 C ATOM 61 CG LYS A 5 3.501 -7.730 5.513 1.00 0.00 C ATOM 62 CD LYS A 5 3.338 -8.934 6.429 1.00 0.00 C ATOM 63 CE LYS A 5 3.639 -8.584 7.879 1.00 0.00 C ATOM 64 NZ LYS A 5 2.700 -7.602 8.420 1.00 0.00 N ATOM 0 H LYS A 5 7.104 -6.049 5.367 1.00 0.00 H new ATOM 0 HA LYS A 5 4.470 -5.146 5.374 1.00 0.00 H new ATOM 0 HB2 LYS A 5 5.312 -7.312 4.450 1.00 0.00 H new ATOM 0 HB3 LYS A 5 5.559 -7.901 6.082 1.00 0.00 H new ATOM 0 HG2 LYS A 5 2.853 -6.923 5.855 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.178 -7.993 4.506 1.00 0.00 H new ATOM 0 HD2 LYS A 5 2.320 -9.315 6.351 1.00 0.00 H new ATOM 0 HD3 LYS A 5 4.004 -9.733 6.102 1.00 0.00 H new ATOM 0 HE2 LYS A 5 3.602 -9.490 8.484 1.00 0.00 H new ATOM 0 HE3 LYS A 5 4.653 -8.192 7.953 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 3.111 -6.650 8.343 1.00 0.00 H new ATOM 76 N PHE A 6 5.585 -6.106 8.326 1.00 0.00 N ATOM 77 CA PHE A 6 5.309 -6.072 9.761 1.00 0.00 C ATOM 78 C PHE A 6 4.608 -4.775 10.153 1.00 0.00 C ATOM 79 O PHE A 6 3.539 -4.794 10.764 1.00 0.00 O ATOM 80 CB PHE A 6 6.609 -6.220 10.555 1.00 0.00 C ATOM 81 CG PHE A 6 6.421 -6.869 11.896 1.00 0.00 C ATOM 82 CD1 PHE A 6 5.482 -6.380 12.791 1.00 0.00 C ATOM 83 CD2 PHE A 6 7.182 -7.968 12.262 1.00 0.00 C ATOM 84 CE1 PHE A 6 5.306 -6.975 14.026 1.00 0.00 C ATOM 85 CE2 PHE A 6 7.010 -8.567 13.496 1.00 0.00 C ATOM 86 CZ PHE A 6 6.071 -8.069 14.379 1.00 0.00 C ATOM 0 H PHE A 6 6.513 -6.455 8.085 1.00 0.00 H new ATOM 0 HA PHE A 6 4.648 -6.906 9.996 1.00 0.00 H new ATOM 0 HB2 PHE A 6 7.317 -6.809 9.971 1.00 0.00 H new ATOM 0 HB3 PHE A 6 7.054 -5.235 10.696 1.00 0.00 H new ATOM 0 HD1 PHE A 6 4.881 -5.524 12.520 1.00 0.00 H new ATOM 0 HD2 PHE A 6 7.918 -8.361 11.576 1.00 0.00 H new ATOM 0 HE1 PHE A 6 4.571 -6.585 14.714 1.00 0.00 H new ATOM 0 HE2 PHE A 6 7.609 -9.423 13.770 1.00 0.00 H new ATOM 0 HZ PHE A 6 5.936 -8.535 15.344 1.00 0.00 H new ATOM 96 N THR A 7 5.214 -3.653 9.787 1.00 0.00 N ATOM 97 CA THR A 7 4.646 -2.347 10.091 1.00 0.00 C ATOM 98 C THR A 7 3.629 -1.929 9.032 1.00 0.00 C ATOM 99 O THR A 7 2.792 -1.059 9.272 1.00 0.00 O ATOM 100 CB THR A 7 5.739 -1.267 10.193 1.00 0.00 C ATOM 101 OG1 THR A 7 6.945 -1.837 10.714 1.00 0.00 O ATOM 102 CG2 THR A 7 5.289 -0.121 11.087 1.00 0.00 C ATOM 0 H THR A 7 6.098 -3.621 9.280 1.00 0.00 H new ATOM 0 HA THR A 7 4.146 -2.437 11.055 1.00 0.00 H new ATOM 0 HB THR A 7 5.924 -0.876 9.193 1.00 0.00 H new ATOM 0 HG1 THR A 7 7.635 -1.144 10.774 1.00 0.00 H new ATOM 0 HG21 THR A 7 6.078 0.629 11.143 1.00 0.00 H new ATOM 0 HG22 THR A 7 4.388 0.331 10.673 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.078 -0.501 12.087 1.00 0.00 H new ATOM 110 N SER A 8 3.705 -2.554 7.860 1.00 0.00 N ATOM 111 CA SER A 8 2.789 -2.245 6.768 1.00 0.00 C ATOM 112 C SER A 8 1.357 -2.612 7.140 1.00 0.00 C ATOM 113 O SER A 8 0.433 -1.821 6.944 1.00 0.00 O ATOM 114 CB SER A 8 3.206 -2.991 5.499 1.00 0.00 C ATOM 115 OG SER A 8 2.676 -2.366 4.343 1.00 0.00 O ATOM 0 H SER A 8 4.391 -3.277 7.643 1.00 0.00 H new ATOM 0 HA SER A 8 2.833 -1.172 6.582 1.00 0.00 H new ATOM 0 HB2 SER A 8 4.294 -3.023 5.433 1.00 0.00 H new ATOM 0 HB3 SER A 8 2.859 -4.023 5.550 1.00 0.00 H new ATOM 0 HG SER A 8 2.958 -2.861 3.545 1.00 0.00 H new ATOM 121 N GLU A 9 1.178 -3.816 7.676 1.00 0.00 N ATOM 122 CA GLU A 9 -0.144 -4.285 8.074 1.00 0.00 C ATOM 123 C GLU A 9 -0.456 -3.877 9.512 1.00 0.00 C ATOM 124 O GLU A 9 -1.607 -3.602 9.852 1.00 0.00 O ATOM 125 CB GLU A 9 -0.243 -5.807 7.920 1.00 0.00 C ATOM 126 CG GLU A 9 0.574 -6.584 8.940 1.00 0.00 C ATOM 127 CD GLU A 9 1.380 -7.704 8.313 1.00 0.00 C ATOM 128 OE1 GLU A 9 0.925 -8.846 8.239 1.00 0.00 O ATOM 0 H GLU A 9 1.931 -4.483 7.844 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.880 -3.819 7.418 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -1.288 -6.104 8.004 1.00 0.00 H new ATOM 0 HB3 GLU A 9 0.087 -6.083 6.918 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.249 -5.901 9.455 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -0.094 -7.001 9.694 1.00 0.00 H new ATOM 135 N PHE A 10 0.575 -3.831 10.351 1.00 0.00 N ATOM 136 CA PHE A 10 0.403 -3.447 11.747 1.00 0.00 C ATOM 137 C PHE A 10 0.190 -1.942 11.863 1.00 0.00 C ATOM 138 O PHE A 10 -0.624 -1.478 12.662 1.00 0.00 O ATOM 139 CB PHE A 10 1.621 -3.867 12.573 1.00 0.00 C ATOM 140 CG PHE A 10 1.506 -3.519 14.031 1.00 0.00 C ATOM 141 CD1 PHE A 10 0.453 -4.000 14.791 1.00 0.00 C ATOM 142 CD2 PHE A 10 2.451 -2.708 14.639 1.00 0.00 C ATOM 143 CE1 PHE A 10 0.344 -3.680 16.131 1.00 0.00 C ATOM 144 CE2 PHE A 10 2.347 -2.385 15.979 1.00 0.00 C ATOM 145 CZ PHE A 10 1.292 -2.871 16.726 1.00 0.00 C ATOM 0 H PHE A 10 1.535 -4.054 10.089 1.00 0.00 H new ATOM 0 HA PHE A 10 -0.478 -3.958 12.136 1.00 0.00 H new ATOM 0 HB2 PHE A 10 1.763 -4.943 12.475 1.00 0.00 H new ATOM 0 HB3 PHE A 10 2.511 -3.389 12.163 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -0.292 -4.633 14.331 1.00 0.00 H new ATOM 0 HD2 PHE A 10 3.278 -2.324 14.060 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -0.482 -4.062 16.712 1.00 0.00 H new ATOM 0 HE2 PHE A 10 3.090 -1.753 16.442 1.00 0.00 H new ATOM 0 HZ PHE A 10 1.209 -2.619 17.773 1.00 0.00 H new HETATM 155 C PH8 A 11 0.688 0.796 9.628 1.00 0.00 C HETATM 156 N PH8 A 11 0.925 -1.187 11.054 1.00 0.00 N HETATM 157 O PH8 A 11 1.107 1.914 9.329 1.00 0.00 O HETATM 158 CA PH8 A 11 0.819 0.267 11.054 1.00 0.00 C HETATM 159 CB PH8 A 11 2.041 0.889 11.733 1.00 0.00 C HETATM 160 CG PH8 A 11 3.048 1.825 15.336 1.00 0.00 C HETATM 161 CI PH8 A 11 1.835 1.179 13.210 1.00 0.00 C HETATM 162 CJ PH8 A 11 3.070 1.809 13.834 1.00 0.00 C HETATM 163 CZ PH8 A 11 3.008 1.853 18.115 1.00 0.00 C HETATM 164 CD1 PH8 A 11 1.913 2.226 16.021 1.00 0.00 C HETATM 165 CD2 PH8 A 11 4.163 1.438 16.062 1.00 0.00 C HETATM 166 CE1 PH8 A 11 1.890 2.241 17.402 1.00 0.00 C HETATM 167 CE2 PH8 A 11 4.146 1.451 17.444 1.00 0.00 C HETATM 181 N NH2 A 12 0.113 -0.015 8.747 1.00 0.00 N TER 184 NH2 A 12