USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, 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 HZ3 : A 5 LYS NZ : A 9 GLU CD :(NH2R) USER MOD Single : A 1 HIS : no HD1:sc= -1.17 K(o=-1.2,f=0.028) USER MOD Single : A 1 HIS N :NH3+ -148:sc= -0.626 (180deg=-2.86) USER MOD Single : A 5 LYS NZ :NH3+ -108:sc= -0.108 (180deg=-2.7!) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 67:sc= 0.0507 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 5.041 -7.340 1.444 1.00 0.00 N ATOM 2 CA HIS A 1 6.355 -6.736 1.096 1.00 0.00 C ATOM 3 C HIS A 1 7.475 -7.332 1.941 1.00 0.00 C ATOM 4 O HIS A 1 7.261 -8.283 2.693 1.00 0.00 O ATOM 5 CB HIS A 1 6.273 -5.225 1.319 1.00 0.00 C ATOM 6 CG HIS A 1 5.043 -4.597 0.740 1.00 0.00 C ATOM 7 ND1 HIS A 1 5.066 -3.785 -0.375 1.00 0.00 N ATOM 8 CD2 HIS A 1 3.747 -4.664 1.128 1.00 0.00 C ATOM 9 CE1 HIS A 1 3.838 -3.380 -0.647 1.00 0.00 C ATOM 10 NE2 HIS A 1 3.020 -3.900 0.249 1.00 0.00 N ATOM 0 H1 HIS A 1 4.438 -7.371 0.597 1.00 0.00 H new ATOM 0 H2 HIS A 1 5.187 -8.306 1.800 1.00 0.00 H new ATOM 0 H3 HIS A 1 4.579 -6.766 2.178 1.00 0.00 H new ATOM 0 HA HIS A 1 6.581 -6.949 0.051 1.00 0.00 H new ATOM 0 HB2 HIS A 1 6.304 -5.022 2.390 1.00 0.00 H new ATOM 0 HB3 HIS A 1 7.152 -4.754 0.880 1.00 0.00 H new ATOM 0 HD2 HIS A 1 3.358 -5.215 1.971 1.00 0.00 H new ATOM 0 HE1 HIS A 1 3.552 -2.733 -1.464 1.00 0.00 H new ATOM 0 HE2 HIS A 1 2.011 -3.757 0.283 1.00 0.00 H new HETATM 21 N AIB A 2 8.672 -6.765 1.815 1.00 0.00 N HETATM 22 CA AIB A 2 9.833 -7.239 2.572 1.00 0.00 C HETATM 23 C AIB A 2 9.553 -7.100 4.071 1.00 0.00 C HETATM 24 O AIB A 2 8.404 -6.948 4.485 1.00 0.00 O HETATM 25 CB1 AIB A 2 11.057 -6.428 2.193 1.00 0.00 C HETATM 26 CB2 AIB A 2 10.115 -8.690 2.230 1.00 0.00 C HETATM 0 H AIB A 2 8.866 -5.977 1.197 1.00 0.00 H new HETATM 0 HB11 AIB A 2 11.918 -6.784 2.758 1.00 0.00 H new HETATM 0 HB12 AIB A 2 11.252 -6.540 1.126 1.00 0.00 H new HETATM 0 HB13 AIB A 2 10.882 -5.377 2.422 1.00 0.00 H new HETATM 0 HB21 AIB A 2 10.980 -9.036 2.796 1.00 0.00 H new HETATM 0 HB22 AIB A 2 9.247 -9.299 2.484 1.00 0.00 H new HETATM 0 HB23 AIB A 2 10.321 -8.779 1.163 1.00 0.00 H new ATOM 34 N GLU A 3 10.610 -7.151 4.878 1.00 0.00 N ATOM 35 CA GLU A 3 10.475 -7.030 6.327 1.00 0.00 C ATOM 36 C GLU A 3 9.642 -5.808 6.699 1.00 0.00 C ATOM 37 O GLU A 3 8.959 -5.798 7.723 1.00 0.00 O ATOM 38 CB GLU A 3 11.854 -6.939 6.982 1.00 0.00 C ATOM 39 CG GLU A 3 12.573 -8.275 7.076 1.00 0.00 C ATOM 40 CD GLU A 3 13.664 -8.276 8.129 1.00 0.00 C ATOM 41 OE1 GLU A 3 13.424 -7.745 9.233 1.00 0.00 O ATOM 42 OE2 GLU A 3 14.758 -8.809 7.848 1.00 0.00 O ATOM 0 H GLU A 3 11.569 -7.275 4.553 1.00 0.00 H new ATOM 0 HA GLU A 3 9.963 -7.920 6.693 1.00 0.00 H new ATOM 0 HB2 GLU A 3 12.471 -6.243 6.414 1.00 0.00 H new ATOM 0 HB3 GLU A 3 11.744 -6.524 7.984 1.00 0.00 H new ATOM 0 HG2 GLU A 3 11.850 -9.057 7.306 1.00 0.00 H new ATOM 0 HG3 GLU A 3 13.008 -8.518 6.107 1.00 0.00 H new ATOM 49 N GLY A 4 9.699 -4.781 5.858 1.00 0.00 N ATOM 50 CA GLY A 4 8.941 -3.573 6.117 1.00 0.00 C ATOM 51 C GLY A 4 7.447 -3.826 6.151 1.00 0.00 C ATOM 52 O GLY A 4 6.695 -3.051 6.741 1.00 0.00 O ATOM 0 H GLY A 4 10.256 -4.764 5.003 1.00 0.00 H new ATOM 0 HA2 GLY A 4 9.256 -3.146 7.069 1.00 0.00 H new ATOM 0 HA3 GLY A 4 9.165 -2.835 5.347 1.00 0.00 H new ATOM 56 N LYS A 5 7.012 -4.914 5.519 1.00 0.00 N ATOM 57 CA LYS A 5 5.596 -5.255 5.491 1.00 0.00 C ATOM 58 C LYS A 5 5.070 -5.463 6.907 1.00 0.00 C ATOM 59 O LYS A 5 3.921 -5.140 7.206 1.00 0.00 O ATOM 60 CB LYS A 5 5.353 -6.504 4.629 1.00 0.00 C ATOM 61 CG LYS A 5 5.617 -7.826 5.341 1.00 0.00 C ATOM 62 CD LYS A 5 4.321 -8.564 5.649 1.00 0.00 C ATOM 63 CE LYS A 5 3.861 -8.318 7.077 1.00 0.00 C ATOM 64 NZ LYS A 5 2.763 -7.354 7.140 1.00 0.00 N ATOM 0 H LYS A 5 7.617 -5.569 5.023 1.00 0.00 H new ATOM 0 HA LYS A 5 5.051 -4.425 5.042 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.320 -6.494 4.280 1.00 0.00 H new ATOM 0 HB3 LYS A 5 5.988 -6.449 3.745 1.00 0.00 H new ATOM 0 HG2 LYS A 5 6.255 -8.454 4.719 1.00 0.00 H new ATOM 0 HG3 LYS A 5 6.159 -7.639 6.268 1.00 0.00 H new ATOM 0 HD2 LYS A 5 3.544 -8.241 4.956 1.00 0.00 H new ATOM 0 HD3 LYS A 5 4.464 -9.633 5.492 1.00 0.00 H new ATOM 0 HE2 LYS A 5 3.542 -9.260 7.523 1.00 0.00 H new ATOM 0 HE3 LYS A 5 4.699 -7.952 7.670 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 3.111 -6.457 7.535 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 2.390 -7.190 6.183 1.00 0.00 H new ATOM 76 N PHE A 6 5.927 -5.993 7.780 1.00 0.00 N ATOM 77 CA PHE A 6 5.558 -6.236 9.172 1.00 0.00 C ATOM 78 C PHE A 6 4.855 -5.022 9.758 1.00 0.00 C ATOM 79 O PHE A 6 3.893 -5.151 10.515 1.00 0.00 O ATOM 80 CB PHE A 6 6.800 -6.569 10.000 1.00 0.00 C ATOM 81 CG PHE A 6 6.553 -7.603 11.061 1.00 0.00 C ATOM 82 CD1 PHE A 6 5.885 -8.779 10.759 1.00 0.00 C ATOM 83 CD2 PHE A 6 6.989 -7.399 12.360 1.00 0.00 C ATOM 84 CE1 PHE A 6 5.656 -9.732 11.733 1.00 0.00 C ATOM 85 CE2 PHE A 6 6.763 -8.349 13.339 1.00 0.00 C ATOM 86 CZ PHE A 6 6.095 -9.516 13.024 1.00 0.00 C ATOM 0 H PHE A 6 6.883 -6.262 7.546 1.00 0.00 H new ATOM 0 HA PHE A 6 4.874 -7.084 9.202 1.00 0.00 H new ATOM 0 HB2 PHE A 6 7.587 -6.924 9.334 1.00 0.00 H new ATOM 0 HB3 PHE A 6 7.168 -5.657 10.471 1.00 0.00 H new ATOM 0 HD1 PHE A 6 5.539 -8.953 9.751 1.00 0.00 H new ATOM 0 HD2 PHE A 6 7.511 -6.488 12.611 1.00 0.00 H new ATOM 0 HE1 PHE A 6 5.134 -10.644 11.485 1.00 0.00 H new ATOM 0 HE2 PHE A 6 7.108 -8.179 14.348 1.00 0.00 H new ATOM 0 HZ PHE A 6 5.916 -10.259 13.787 1.00 0.00 H new ATOM 96 N THR A 7 5.340 -3.843 9.395 1.00 0.00 N ATOM 97 CA THR A 7 4.753 -2.608 9.885 1.00 0.00 C ATOM 98 C THR A 7 3.633 -2.129 8.971 1.00 0.00 C ATOM 99 O THR A 7 2.669 -1.514 9.428 1.00 0.00 O ATOM 100 CB THR A 7 5.809 -1.495 10.038 1.00 0.00 C ATOM 101 OG1 THR A 7 5.210 -0.326 10.608 1.00 0.00 O ATOM 102 CG2 THR A 7 6.438 -1.144 8.697 1.00 0.00 C ATOM 0 H THR A 7 6.134 -3.718 8.767 1.00 0.00 H new ATOM 0 HA THR A 7 4.338 -2.827 10.869 1.00 0.00 H new ATOM 0 HB THR A 7 6.593 -1.864 10.699 1.00 0.00 H new ATOM 0 HG1 THR A 7 5.888 0.375 10.703 1.00 0.00 H new ATOM 0 HG21 THR A 7 7.178 -0.356 8.837 1.00 0.00 H new ATOM 0 HG22 THR A 7 6.922 -2.027 8.280 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.664 -0.797 8.012 1.00 0.00 H new ATOM 110 N SER A 8 3.753 -2.423 7.682 1.00 0.00 N ATOM 111 CA SER A 8 2.735 -2.029 6.718 1.00 0.00 C ATOM 112 C SER A 8 1.386 -2.629 7.102 1.00 0.00 C ATOM 113 O SER A 8 0.332 -2.079 6.780 1.00 0.00 O ATOM 114 CB SER A 8 3.128 -2.481 5.310 1.00 0.00 C ATOM 115 OG SER A 8 4.319 -1.842 4.883 1.00 0.00 O ATOM 0 H SER A 8 4.542 -2.931 7.282 1.00 0.00 H new ATOM 0 HA SER A 8 2.654 -0.942 6.725 1.00 0.00 H new ATOM 0 HB2 SER A 8 3.267 -3.562 5.297 1.00 0.00 H new ATOM 0 HB3 SER A 8 2.321 -2.255 4.614 1.00 0.00 H new ATOM 0 HG SER A 8 5.069 -2.146 5.435 1.00 0.00 H new ATOM 121 N GLU A 9 1.434 -3.761 7.800 1.00 0.00 N ATOM 122 CA GLU A 9 0.227 -4.446 8.240 1.00 0.00 C ATOM 123 C GLU A 9 -0.138 -4.048 9.665 1.00 0.00 C ATOM 124 O GLU A 9 -1.299 -3.771 9.964 1.00 0.00 O ATOM 125 CB GLU A 9 0.419 -5.960 8.149 1.00 0.00 C ATOM 126 CG GLU A 9 0.554 -6.459 6.721 1.00 0.00 C ATOM 127 CD GLU A 9 1.583 -7.559 6.568 1.00 0.00 C ATOM 128 OE1 GLU A 9 1.243 -8.708 6.284 1.00 0.00 O ATOM 0 H GLU A 9 2.301 -4.223 8.073 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.591 -4.150 7.584 1.00 0.00 H new ATOM 0 HB2 GLU A 9 1.309 -6.242 8.712 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.428 -6.457 8.623 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -0.414 -6.825 6.378 1.00 0.00 H new ATOM 0 HG3 GLU A 9 0.826 -5.624 6.075 1.00 0.00 H new ATOM 135 N PHE A 10 0.862 -4.017 10.538 1.00 0.00 N ATOM 136 CA PHE A 10 0.643 -3.646 11.932 1.00 0.00 C ATOM 137 C PHE A 10 0.038 -2.250 12.027 1.00 0.00 C ATOM 138 O PHE A 10 -0.764 -1.967 12.918 1.00 0.00 O ATOM 139 CB PHE A 10 1.959 -3.702 12.712 1.00 0.00 C ATOM 140 CG PHE A 10 1.869 -4.496 13.983 1.00 0.00 C ATOM 141 CD1 PHE A 10 1.332 -5.774 13.981 1.00 0.00 C ATOM 142 CD2 PHE A 10 2.321 -3.965 15.180 1.00 0.00 C ATOM 143 CE1 PHE A 10 1.248 -6.507 15.150 1.00 0.00 C ATOM 144 CE2 PHE A 10 2.239 -4.693 16.352 1.00 0.00 C ATOM 145 CZ PHE A 10 1.702 -5.966 16.337 1.00 0.00 C ATOM 0 H PHE A 10 1.829 -4.243 10.307 1.00 0.00 H new ATOM 0 HA PHE A 10 -0.056 -4.359 12.369 1.00 0.00 H new ATOM 0 HB2 PHE A 10 2.731 -4.136 12.076 1.00 0.00 H new ATOM 0 HB3 PHE A 10 2.275 -2.686 12.949 1.00 0.00 H new ATOM 0 HD1 PHE A 10 0.975 -6.202 13.056 1.00 0.00 H new ATOM 0 HD2 PHE A 10 2.742 -2.971 15.198 1.00 0.00 H new ATOM 0 HE1 PHE A 10 0.828 -7.502 15.135 1.00 0.00 H new ATOM 0 HE2 PHE A 10 2.594 -4.267 17.279 1.00 0.00 H new ATOM 0 HZ PHE A 10 1.637 -6.537 17.252 1.00 0.00 H new HETATM 155 C PH8 A 11 -0.207 0.479 9.628 1.00 0.00 C HETATM 156 N PH8 A 11 0.425 -1.383 11.098 1.00 0.00 N HETATM 157 O PH8 A 11 -0.120 1.678 9.363 1.00 0.00 O HETATM 158 CA PH8 A 11 -0.078 -0.015 11.066 1.00 0.00 C HETATM 159 CB PH8 A 11 0.850 0.911 11.855 1.00 0.00 C HETATM 160 CG PH8 A 11 2.464 1.252 15.260 1.00 0.00 C HETATM 161 CI PH8 A 11 1.147 0.420 13.263 1.00 0.00 C HETATM 162 CJ PH8 A 11 1.443 1.575 14.206 1.00 0.00 C HETATM 163 CZ PH8 A 11 4.353 0.655 17.209 1.00 0.00 C HETATM 164 CD1 PH8 A 11 2.416 0.048 15.943 1.00 0.00 C HETATM 165 CD2 PH8 A 11 3.471 2.153 15.566 1.00 0.00 C HETATM 166 CE1 PH8 A 11 3.354 -0.252 16.913 1.00 0.00 C HETATM 167 CE2 PH8 A 11 4.412 1.859 16.535 1.00 0.00 C HETATM 181 N NH2 A 12 -0.412 -0.447 8.697 1.00 0.00 N TER 184 NH2 A 12