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= -0.833 K(o=-0.83,f=-1.6) USER MOD Single : A 1 HIS N :NH3+ 169:sc=-0.00841 (180deg=-0.111) 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 USER MOD Single : A 8 SER OG : rot 53:sc= 1.2 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 6.881 -9.030 0.149 1.00 0.00 N ATOM 2 CA HIS A 1 6.998 -9.433 1.574 1.00 0.00 C ATOM 3 C HIS A 1 8.235 -8.818 2.221 1.00 0.00 C ATOM 4 O HIS A 1 8.892 -9.447 3.050 1.00 0.00 O ATOM 5 CB HIS A 1 7.069 -10.960 1.645 1.00 0.00 C ATOM 6 CG HIS A 1 6.936 -11.501 3.034 1.00 0.00 C ATOM 7 ND1 HIS A 1 6.045 -10.996 3.958 1.00 0.00 N ATOM 8 CD2 HIS A 1 7.586 -12.513 3.657 1.00 0.00 C ATOM 9 CE1 HIS A 1 6.154 -11.671 5.088 1.00 0.00 C ATOM 10 NE2 HIS A 1 7.081 -12.597 4.932 1.00 0.00 N ATOM 0 H1 HIS A 1 6.147 -9.602 -0.315 1.00 0.00 H new ATOM 0 H2 HIS A 1 6.623 -8.024 0.093 1.00 0.00 H new ATOM 0 H3 HIS A 1 7.792 -9.181 -0.330 1.00 0.00 H new ATOM 0 HA HIS A 1 6.127 -9.071 2.121 1.00 0.00 H new ATOM 0 HB2 HIS A 1 6.280 -11.382 1.023 1.00 0.00 H new ATOM 0 HB3 HIS A 1 8.018 -11.291 1.224 1.00 0.00 H new ATOM 0 HD2 HIS A 1 8.357 -13.137 3.231 1.00 0.00 H new ATOM 0 HE1 HIS A 1 5.582 -11.495 5.987 1.00 0.00 H new ATOM 0 HE2 HIS A 1 7.375 -13.267 5.643 1.00 0.00 H new HETATM 21 N AIB A 2 8.547 -7.584 1.835 1.00 0.00 N HETATM 22 CA AIB A 2 9.709 -6.879 2.378 1.00 0.00 C HETATM 23 C AIB A 2 9.557 -6.736 3.894 1.00 0.00 C HETATM 24 O AIB A 2 8.531 -7.111 4.463 1.00 0.00 O HETATM 25 CB1 AIB A 2 9.824 -5.509 1.739 1.00 0.00 C HETATM 26 CB2 AIB A 2 10.977 -7.646 2.055 1.00 0.00 C HETATM 0 H AIB A 2 8.013 -7.050 1.149 1.00 0.00 H new HETATM 0 HB11 AIB A 2 10.691 -4.989 2.147 1.00 0.00 H new HETATM 0 HB12 AIB A 2 9.941 -5.619 0.661 1.00 0.00 H new HETATM 0 HB13 AIB A 2 8.923 -4.933 1.949 1.00 0.00 H new HETATM 0 HB21 AIB A 2 11.837 -7.115 2.462 1.00 0.00 H new HETATM 0 HB22 AIB A 2 10.923 -8.641 2.496 1.00 0.00 H new HETATM 0 HB23 AIB A 2 11.084 -7.734 0.974 1.00 0.00 H new ATOM 34 N GLU A 3 10.584 -6.193 4.539 1.00 0.00 N ATOM 35 CA GLU A 3 10.564 -6.002 5.985 1.00 0.00 C ATOM 36 C GLU A 3 9.554 -4.930 6.380 1.00 0.00 C ATOM 37 O GLU A 3 8.967 -4.984 7.460 1.00 0.00 O ATOM 38 CB GLU A 3 11.956 -5.617 6.489 1.00 0.00 C ATOM 39 CG GLU A 3 12.470 -4.308 5.912 1.00 0.00 C ATOM 40 CD GLU A 3 13.859 -3.956 6.408 1.00 0.00 C ATOM 41 OE1 GLU A 3 14.014 -3.724 7.625 1.00 0.00 O ATOM 42 OE2 GLU A 3 14.791 -3.911 5.578 1.00 0.00 O ATOM 0 H GLU A 3 11.440 -5.877 4.084 1.00 0.00 H new ATOM 0 HA GLU A 3 10.265 -6.944 6.445 1.00 0.00 H new ATOM 0 HB2 GLU A 3 11.932 -5.541 7.576 1.00 0.00 H new ATOM 0 HB3 GLU A 3 12.657 -6.414 6.241 1.00 0.00 H new ATOM 0 HG2 GLU A 3 12.483 -4.375 4.824 1.00 0.00 H new ATOM 0 HG3 GLU A 3 11.781 -3.505 6.173 1.00 0.00 H new ATOM 49 N GLY A 4 9.356 -3.955 5.498 1.00 0.00 N ATOM 50 CA GLY A 4 8.417 -2.885 5.775 1.00 0.00 C ATOM 51 C GLY A 4 6.994 -3.385 5.931 1.00 0.00 C ATOM 52 O GLY A 4 6.196 -2.790 6.655 1.00 0.00 O ATOM 0 H GLY A 4 9.829 -3.888 4.597 1.00 0.00 H new ATOM 0 HA2 GLY A 4 8.719 -2.368 6.686 1.00 0.00 H new ATOM 0 HA3 GLY A 4 8.455 -2.155 4.967 1.00 0.00 H new ATOM 56 N LYS A 5 6.676 -4.483 5.251 1.00 0.00 N ATOM 57 CA LYS A 5 5.338 -5.063 5.318 1.00 0.00 C ATOM 58 C LYS A 5 4.949 -5.369 6.763 1.00 0.00 C ATOM 59 O LYS A 5 3.781 -5.268 7.136 1.00 0.00 O ATOM 60 CB LYS A 5 5.274 -6.339 4.467 1.00 0.00 C ATOM 61 CG LYS A 5 4.210 -7.334 4.912 1.00 0.00 C ATOM 62 CD LYS A 5 4.752 -8.293 5.960 1.00 0.00 C ATOM 63 CE LYS A 5 3.657 -8.779 6.898 1.00 0.00 C ATOM 64 NZ LYS A 5 2.982 -7.679 7.583 1.00 0.00 N ATOM 0 H LYS A 5 7.325 -4.988 4.648 1.00 0.00 H new ATOM 0 HA LYS A 5 4.628 -4.337 4.922 1.00 0.00 H new ATOM 0 HB2 LYS A 5 5.085 -6.061 3.430 1.00 0.00 H new ATOM 0 HB3 LYS A 5 6.247 -6.829 4.493 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.353 -6.796 5.317 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.854 -7.898 4.050 1.00 0.00 H new ATOM 0 HD2 LYS A 5 5.214 -9.148 5.467 1.00 0.00 H new ATOM 0 HD3 LYS A 5 5.533 -7.798 6.538 1.00 0.00 H new ATOM 0 HE2 LYS A 5 2.925 -9.354 6.331 1.00 0.00 H new ATOM 0 HE3 LYS A 5 4.089 -9.454 7.637 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 2.245 -8.060 8.210 1.00 0.00 H new ATOM 76 N PHE A 6 5.936 -5.750 7.567 1.00 0.00 N ATOM 77 CA PHE A 6 5.703 -6.083 8.970 1.00 0.00 C ATOM 78 C PHE A 6 4.822 -5.041 9.655 1.00 0.00 C ATOM 79 O PHE A 6 3.708 -5.341 10.089 1.00 0.00 O ATOM 80 CB PHE A 6 7.034 -6.204 9.714 1.00 0.00 C ATOM 81 CG PHE A 6 7.029 -7.258 10.785 1.00 0.00 C ATOM 82 CD1 PHE A 6 6.952 -8.601 10.454 1.00 0.00 C ATOM 83 CD2 PHE A 6 7.101 -6.904 12.123 1.00 0.00 C ATOM 84 CE1 PHE A 6 6.947 -9.572 11.437 1.00 0.00 C ATOM 85 CE2 PHE A 6 7.096 -7.871 13.111 1.00 0.00 C ATOM 86 CZ PHE A 6 7.019 -9.207 12.767 1.00 0.00 C ATOM 0 H PHE A 6 6.908 -5.836 7.271 1.00 0.00 H new ATOM 0 HA PHE A 6 5.182 -7.040 8.999 1.00 0.00 H new ATOM 0 HB2 PHE A 6 7.823 -6.430 8.997 1.00 0.00 H new ATOM 0 HB3 PHE A 6 7.278 -5.242 10.164 1.00 0.00 H new ATOM 0 HD1 PHE A 6 6.895 -8.892 9.416 1.00 0.00 H new ATOM 0 HD2 PHE A 6 7.162 -5.861 12.397 1.00 0.00 H new ATOM 0 HE1 PHE A 6 6.887 -10.616 11.165 1.00 0.00 H new ATOM 0 HE2 PHE A 6 7.152 -7.583 14.150 1.00 0.00 H new ATOM 0 HZ PHE A 6 7.015 -9.964 13.537 1.00 0.00 H new ATOM 96 N THR A 7 5.329 -3.818 9.758 1.00 0.00 N ATOM 97 CA THR A 7 4.588 -2.743 10.403 1.00 0.00 C ATOM 98 C THR A 7 3.544 -2.136 9.473 1.00 0.00 C ATOM 99 O THR A 7 2.503 -1.661 9.926 1.00 0.00 O ATOM 100 CB THR A 7 5.527 -1.628 10.899 1.00 0.00 C ATOM 101 OG1 THR A 7 6.689 -2.200 11.513 1.00 0.00 O ATOM 102 CG2 THR A 7 4.814 -0.725 11.895 1.00 0.00 C ATOM 0 H THR A 7 6.247 -3.548 9.404 1.00 0.00 H new ATOM 0 HA THR A 7 4.081 -3.192 11.257 1.00 0.00 H new ATOM 0 HB THR A 7 5.829 -1.030 10.040 1.00 0.00 H new ATOM 0 HG1 THR A 7 7.281 -1.484 11.824 1.00 0.00 H new ATOM 0 HG21 THR A 7 5.496 0.055 12.232 1.00 0.00 H new ATOM 0 HG22 THR A 7 3.948 -0.268 11.416 1.00 0.00 H new ATOM 0 HG23 THR A 7 4.486 -1.315 12.751 1.00 0.00 H new ATOM 110 N SER A 8 3.821 -2.149 8.173 1.00 0.00 N ATOM 111 CA SER A 8 2.893 -1.593 7.192 1.00 0.00 C ATOM 112 C SER A 8 1.485 -2.140 7.403 1.00 0.00 C ATOM 113 O SER A 8 0.497 -1.422 7.243 1.00 0.00 O ATOM 114 CB SER A 8 3.365 -1.907 5.772 1.00 0.00 C ATOM 115 OG SER A 8 4.605 -1.281 5.494 1.00 0.00 O ATOM 0 H SER A 8 4.676 -2.536 7.775 1.00 0.00 H new ATOM 0 HA SER A 8 2.869 -0.512 7.328 1.00 0.00 H new ATOM 0 HB2 SER A 8 3.463 -2.986 5.649 1.00 0.00 H new ATOM 0 HB3 SER A 8 2.616 -1.571 5.055 1.00 0.00 H new ATOM 0 HG SER A 8 5.254 -1.517 6.189 1.00 0.00 H new ATOM 121 N GLU A 9 1.403 -3.416 7.769 1.00 0.00 N ATOM 122 CA GLU A 9 0.117 -4.061 8.006 1.00 0.00 C ATOM 123 C GLU A 9 -0.285 -3.948 9.471 1.00 0.00 C ATOM 124 O GLU A 9 -1.437 -3.654 9.788 1.00 0.00 O ATOM 125 CB GLU A 9 0.172 -5.532 7.591 1.00 0.00 C ATOM 126 CG GLU A 9 1.140 -6.361 8.418 1.00 0.00 C ATOM 127 CD GLU A 9 1.661 -7.569 7.667 1.00 0.00 C ATOM 128 OE1 GLU A 9 0.886 -8.392 7.179 1.00 0.00 O ATOM 0 H GLU A 9 2.211 -4.022 7.908 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.633 -3.551 7.401 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -0.826 -5.962 7.675 1.00 0.00 H new ATOM 0 HB3 GLU A 9 0.458 -5.594 6.541 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.980 -5.736 8.722 1.00 0.00 H new ATOM 0 HG3 GLU A 9 0.643 -6.691 9.330 1.00 0.00 H new ATOM 135 N PHE A 10 0.673 -4.179 10.363 1.00 0.00 N ATOM 136 CA PHE A 10 0.416 -4.097 11.797 1.00 0.00 C ATOM 137 C PHE A 10 -0.113 -2.716 12.166 1.00 0.00 C ATOM 138 O PHE A 10 -0.975 -2.579 13.035 1.00 0.00 O ATOM 139 CB PHE A 10 1.692 -4.396 12.585 1.00 0.00 C ATOM 140 CG PHE A 10 1.888 -5.855 12.885 1.00 0.00 C ATOM 141 CD1 PHE A 10 1.974 -6.782 11.858 1.00 0.00 C ATOM 142 CD2 PHE A 10 1.989 -6.299 14.193 1.00 0.00 C ATOM 143 CE1 PHE A 10 2.157 -8.124 12.131 1.00 0.00 C ATOM 144 CE2 PHE A 10 2.172 -7.641 14.472 1.00 0.00 C ATOM 145 CZ PHE A 10 2.256 -8.554 13.440 1.00 0.00 C ATOM 0 H PHE A 10 1.633 -4.424 10.119 1.00 0.00 H new ATOM 0 HA PHE A 10 -0.338 -4.841 12.053 1.00 0.00 H new ATOM 0 HB2 PHE A 10 2.551 -4.031 12.021 1.00 0.00 H new ATOM 0 HB3 PHE A 10 1.668 -3.841 13.523 1.00 0.00 H new ATOM 0 HD1 PHE A 10 1.897 -6.451 10.833 1.00 0.00 H new ATOM 0 HD2 PHE A 10 1.924 -5.589 15.004 1.00 0.00 H new ATOM 0 HE1 PHE A 10 2.223 -8.836 11.322 1.00 0.00 H new ATOM 0 HE2 PHE A 10 2.249 -7.974 15.496 1.00 0.00 H new ATOM 0 HZ PHE A 10 2.399 -9.603 13.656 1.00 0.00 H new HETATM 155 C PH8 A 11 -0.528 0.320 10.453 1.00 0.00 C HETATM 156 N PH8 A 11 0.408 -1.696 11.493 1.00 0.00 N HETATM 157 O PH8 A 11 -1.515 1.056 10.469 1.00 0.00 O HETATM 158 CA PH8 A 11 -0.009 -0.321 11.737 1.00 0.00 C HETATM 159 CB PH8 A 11 1.158 0.498 12.294 1.00 0.00 C HETATM 160 CG PH8 A 11 -0.157 4.040 12.809 1.00 0.00 C HETATM 161 CI PH8 A 11 0.721 1.688 13.133 1.00 0.00 C HETATM 162 CJ PH8 A 11 -0.205 2.609 12.355 1.00 0.00 C HETATM 163 CZ PH8 A 11 -0.070 6.689 13.649 1.00 0.00 C HETATM 164 CD1 PH8 A 11 -0.960 4.477 13.850 1.00 0.00 C HETATM 165 CD2 PH8 A 11 0.690 4.949 12.194 1.00 0.00 C HETATM 166 CE1 PH8 A 11 -0.919 5.793 14.270 1.00 0.00 C HETATM 167 CE2 PH8 A 11 0.735 6.266 12.610 1.00 0.00 C HETATM 181 N NH2 A 12 0.134 0.031 9.337 1.00 0.00 N TER 184 NH2 A 12