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 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= -0.033 X(o=-0.033,f=-0.033) USER MOD Single : A 1 HIS N :NH3+ -171:sc= 0 (180deg=-0.0413) USER MOD Single : A 5 LYS NZ :NH3+ -173:sc= -2.71 (180deg=-2.71) USER MOD Single : A 7 THR OG1 : rot 48:sc= 1.25 USER MOD Single : A 8 SER OG : rot 58:sc= 0.156 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 12.419 -7.190 1.833 1.00 0.00 N ATOM 2 CA HIS A 1 11.486 -6.358 1.031 1.00 0.00 C ATOM 3 C HIS A 1 10.062 -6.451 1.570 1.00 0.00 C ATOM 4 O HIS A 1 9.553 -5.506 2.173 1.00 0.00 O ATOM 5 CB HIS A 1 11.534 -6.836 -0.422 1.00 0.00 C ATOM 6 CG HIS A 1 12.869 -6.645 -1.071 1.00 0.00 C ATOM 7 ND1 HIS A 1 13.331 -7.445 -2.095 1.00 0.00 N ATOM 8 CD2 HIS A 1 13.847 -5.737 -0.837 1.00 0.00 C ATOM 9 CE1 HIS A 1 14.533 -7.039 -2.461 1.00 0.00 C ATOM 10 NE2 HIS A 1 14.869 -6.004 -1.714 1.00 0.00 N ATOM 0 H1 HIS A 1 13.398 -6.991 1.543 1.00 0.00 H new ATOM 0 H2 HIS A 1 12.304 -6.966 2.842 1.00 0.00 H new ATOM 0 H3 HIS A 1 12.209 -8.196 1.676 1.00 0.00 H new ATOM 0 HA HIS A 1 11.792 -5.314 1.094 1.00 0.00 H new ATOM 0 HB2 HIS A 1 11.270 -7.893 -0.457 1.00 0.00 H new ATOM 0 HB3 HIS A 1 10.779 -6.300 -0.997 1.00 0.00 H new ATOM 0 HD2 HIS A 1 13.826 -4.950 -0.098 1.00 0.00 H new ATOM 0 HE1 HIS A 1 15.138 -7.479 -3.240 1.00 0.00 H new ATOM 0 HE2 HIS A 1 15.746 -5.487 -1.778 1.00 0.00 H new HETATM 21 N AIB A 2 9.425 -7.597 1.350 1.00 0.00 N HETATM 22 CA AIB A 2 8.054 -7.818 1.817 1.00 0.00 C HETATM 23 C AIB A 2 7.997 -7.677 3.341 1.00 0.00 C HETATM 24 O AIB A 2 6.942 -7.388 3.906 1.00 0.00 O HETATM 25 CB1 AIB A 2 7.589 -9.202 1.410 1.00 0.00 C HETATM 26 CB2 AIB A 2 7.121 -6.811 1.171 1.00 0.00 C HETATM 0 H AIB A 2 9.833 -8.388 0.852 1.00 0.00 H new HETATM 0 HB11 AIB A 2 6.569 -9.361 1.760 1.00 0.00 H new HETATM 0 HB12 AIB A 2 7.618 -9.291 0.324 1.00 0.00 H new HETATM 0 HB13 AIB A 2 8.245 -9.951 1.853 1.00 0.00 H new HETATM 0 HB21 AIB A 2 6.103 -6.981 1.522 1.00 0.00 H new HETATM 0 HB22 AIB A 2 7.434 -5.802 1.438 1.00 0.00 H new HETATM 0 HB23 AIB A 2 7.155 -6.926 0.088 1.00 0.00 H new ATOM 34 N GLU A 3 9.136 -7.885 3.999 1.00 0.00 N ATOM 35 CA GLU A 3 9.213 -7.782 5.455 1.00 0.00 C ATOM 36 C GLU A 3 8.556 -6.497 5.953 1.00 0.00 C ATOM 37 O GLU A 3 8.040 -6.445 7.070 1.00 0.00 O ATOM 38 CB GLU A 3 10.672 -7.832 5.912 1.00 0.00 C ATOM 39 CG GLU A 3 11.156 -9.232 6.251 1.00 0.00 C ATOM 40 CD GLU A 3 10.934 -10.216 5.118 1.00 0.00 C ATOM 41 OE1 GLU A 3 11.060 -9.808 3.945 1.00 0.00 O ATOM 42 OE2 GLU A 3 10.635 -11.394 5.405 1.00 0.00 O ATOM 0 H GLU A 3 10.018 -8.126 3.547 1.00 0.00 H new ATOM 0 HA GLU A 3 8.674 -8.628 5.880 1.00 0.00 H new ATOM 0 HB2 GLU A 3 11.304 -7.418 5.126 1.00 0.00 H new ATOM 0 HB3 GLU A 3 10.792 -7.193 6.787 1.00 0.00 H new ATOM 0 HG2 GLU A 3 12.218 -9.196 6.494 1.00 0.00 H new ATOM 0 HG3 GLU A 3 10.637 -9.586 7.142 1.00 0.00 H new ATOM 49 N GLY A 4 8.579 -5.463 5.119 1.00 0.00 N ATOM 50 CA GLY A 4 7.983 -4.195 5.494 1.00 0.00 C ATOM 51 C GLY A 4 6.485 -4.296 5.712 1.00 0.00 C ATOM 52 O GLY A 4 5.896 -3.461 6.398 1.00 0.00 O ATOM 0 H GLY A 4 9.000 -5.481 4.190 1.00 0.00 H new ATOM 0 HA2 GLY A 4 8.455 -3.831 6.407 1.00 0.00 H new ATOM 0 HA3 GLY A 4 8.184 -3.459 4.716 1.00 0.00 H new ATOM 56 N LYS A 5 5.866 -5.318 5.126 1.00 0.00 N ATOM 57 CA LYS A 5 4.428 -5.516 5.264 1.00 0.00 C ATOM 58 C LYS A 5 4.038 -5.650 6.735 1.00 0.00 C ATOM 59 O LYS A 5 2.955 -5.229 7.141 1.00 0.00 O ATOM 60 CB LYS A 5 3.979 -6.750 4.462 1.00 0.00 C ATOM 61 CG LYS A 5 3.718 -7.994 5.304 1.00 0.00 C ATOM 62 CD LYS A 5 2.305 -7.996 5.871 1.00 0.00 C ATOM 63 CE LYS A 5 2.293 -8.333 7.355 1.00 0.00 C ATOM 64 NZ LYS A 5 1.723 -7.254 8.157 1.00 0.00 N ATOM 0 H LYS A 5 6.337 -6.019 4.553 1.00 0.00 H new ATOM 0 HA LYS A 5 3.918 -4.641 4.861 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.070 -6.500 3.915 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.743 -6.983 3.721 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.868 -8.885 4.695 1.00 0.00 H new ATOM 0 HG3 LYS A 5 4.439 -8.040 6.120 1.00 0.00 H new ATOM 0 HD2 LYS A 5 1.850 -7.018 5.717 1.00 0.00 H new ATOM 0 HD3 LYS A 5 1.697 -8.720 5.329 1.00 0.00 H new ATOM 0 HE2 LYS A 5 1.719 -9.246 7.515 1.00 0.00 H new ATOM 0 HE3 LYS A 5 3.311 -8.534 7.689 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 1.841 -7.472 9.167 1.00 0.00 H new ATOM 76 N PHE A 6 4.932 -6.236 7.528 1.00 0.00 N ATOM 77 CA PHE A 6 4.687 -6.424 8.955 1.00 0.00 C ATOM 78 C PHE A 6 4.322 -5.100 9.620 1.00 0.00 C ATOM 79 O PHE A 6 3.410 -5.036 10.445 1.00 0.00 O ATOM 80 CB PHE A 6 5.920 -7.028 9.631 1.00 0.00 C ATOM 81 CG PHE A 6 5.604 -8.205 10.510 1.00 0.00 C ATOM 82 CD1 PHE A 6 5.033 -9.350 9.978 1.00 0.00 C ATOM 83 CD2 PHE A 6 5.877 -8.165 11.868 1.00 0.00 C ATOM 84 CE1 PHE A 6 4.740 -10.433 10.783 1.00 0.00 C ATOM 85 CE2 PHE A 6 5.586 -9.246 12.679 1.00 0.00 C ATOM 86 CZ PHE A 6 5.017 -10.381 12.136 1.00 0.00 C ATOM 0 H PHE A 6 5.833 -6.589 7.206 1.00 0.00 H new ATOM 0 HA PHE A 6 3.849 -7.111 9.069 1.00 0.00 H new ATOM 0 HB2 PHE A 6 6.630 -7.337 8.864 1.00 0.00 H new ATOM 0 HB3 PHE A 6 6.410 -6.259 10.228 1.00 0.00 H new ATOM 0 HD1 PHE A 6 4.815 -9.396 8.921 1.00 0.00 H new ATOM 0 HD2 PHE A 6 6.322 -7.280 12.297 1.00 0.00 H new ATOM 0 HE1 PHE A 6 4.295 -11.320 10.356 1.00 0.00 H new ATOM 0 HE2 PHE A 6 5.803 -9.203 13.736 1.00 0.00 H new ATOM 0 HZ PHE A 6 4.789 -11.227 12.768 1.00 0.00 H new ATOM 96 N THR A 7 5.040 -4.046 9.250 1.00 0.00 N ATOM 97 CA THR A 7 4.796 -2.722 9.805 1.00 0.00 C ATOM 98 C THR A 7 3.615 -2.044 9.115 1.00 0.00 C ATOM 99 O THR A 7 2.967 -1.169 9.690 1.00 0.00 O ATOM 100 CB THR A 7 6.040 -1.822 9.675 1.00 0.00 C ATOM 101 OG1 THR A 7 6.841 -2.249 8.566 1.00 0.00 O ATOM 102 CG2 THR A 7 6.869 -1.858 10.951 1.00 0.00 C ATOM 0 H THR A 7 5.797 -4.084 8.567 1.00 0.00 H new ATOM 0 HA THR A 7 4.564 -2.859 10.861 1.00 0.00 H new ATOM 0 HB THR A 7 5.705 -0.798 9.507 1.00 0.00 H new ATOM 0 HG1 THR A 7 6.271 -2.370 7.778 1.00 0.00 H new ATOM 0 HG21 THR A 7 7.742 -1.215 10.836 1.00 0.00 H new ATOM 0 HG22 THR A 7 6.266 -1.504 11.787 1.00 0.00 H new ATOM 0 HG23 THR A 7 7.194 -2.880 11.145 1.00 0.00 H new ATOM 110 N SER A 8 3.342 -2.451 7.879 1.00 0.00 N ATOM 111 CA SER A 8 2.240 -1.881 7.113 1.00 0.00 C ATOM 112 C SER A 8 0.905 -2.125 7.810 1.00 0.00 C ATOM 113 O SER A 8 0.082 -1.216 7.930 1.00 0.00 O ATOM 114 CB SER A 8 2.210 -2.475 5.704 1.00 0.00 C ATOM 115 OG SER A 8 3.429 -2.233 5.022 1.00 0.00 O ATOM 0 H SER A 8 3.869 -3.173 7.387 1.00 0.00 H new ATOM 0 HA SER A 8 2.399 -0.805 7.043 1.00 0.00 H new ATOM 0 HB2 SER A 8 2.029 -3.548 5.762 1.00 0.00 H new ATOM 0 HB3 SER A 8 1.383 -2.043 5.141 1.00 0.00 H new ATOM 0 HG SER A 8 4.173 -2.607 5.539 1.00 0.00 H new ATOM 121 N GLU A 9 0.695 -3.358 8.265 1.00 0.00 N ATOM 122 CA GLU A 9 -0.543 -3.719 8.948 1.00 0.00 C ATOM 123 C GLU A 9 -0.479 -3.353 10.427 1.00 0.00 C ATOM 124 O GLU A 9 -1.486 -2.976 11.027 1.00 0.00 O ATOM 125 CB GLU A 9 -0.827 -5.216 8.787 1.00 0.00 C ATOM 126 CG GLU A 9 0.128 -6.110 9.562 1.00 0.00 C ATOM 127 CD GLU A 9 0.550 -7.335 8.775 1.00 0.00 C ATOM 128 OE1 GLU A 9 -0.251 -8.236 8.530 1.00 0.00 O ATOM 0 H GLU A 9 1.365 -4.122 8.173 1.00 0.00 H new ATOM 0 HA GLU A 9 -1.356 -3.155 8.491 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -1.847 -5.420 9.114 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.774 -5.474 7.729 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.013 -5.537 9.837 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -0.348 -6.426 10.490 1.00 0.00 H new ATOM 135 N PHE A 10 0.710 -3.464 11.011 1.00 0.00 N ATOM 136 CA PHE A 10 0.899 -3.142 12.421 1.00 0.00 C ATOM 137 C PHE A 10 0.603 -1.668 12.680 1.00 0.00 C ATOM 138 O PHE A 10 -0.214 -1.330 13.537 1.00 0.00 O ATOM 139 CB PHE A 10 2.326 -3.477 12.856 1.00 0.00 C ATOM 140 CG PHE A 10 2.454 -4.834 13.489 1.00 0.00 C ATOM 141 CD1 PHE A 10 2.130 -5.978 12.777 1.00 0.00 C ATOM 142 CD2 PHE A 10 2.897 -4.965 14.795 1.00 0.00 C ATOM 143 CE1 PHE A 10 2.246 -7.227 13.356 1.00 0.00 C ATOM 144 CE2 PHE A 10 3.015 -6.211 15.380 1.00 0.00 C ATOM 145 CZ PHE A 10 2.688 -7.344 14.660 1.00 0.00 C ATOM 0 H PHE A 10 1.555 -3.774 10.531 1.00 0.00 H new ATOM 0 HA PHE A 10 0.203 -3.743 13.006 1.00 0.00 H new ATOM 0 HB2 PHE A 10 2.984 -3.425 11.988 1.00 0.00 H new ATOM 0 HB3 PHE A 10 2.670 -2.721 13.562 1.00 0.00 H new ATOM 0 HD1 PHE A 10 1.783 -5.892 11.758 1.00 0.00 H new ATOM 0 HD2 PHE A 10 3.153 -4.083 15.363 1.00 0.00 H new ATOM 0 HE1 PHE A 10 1.992 -8.111 12.790 1.00 0.00 H new ATOM 0 HE2 PHE A 10 3.362 -6.299 16.399 1.00 0.00 H new ATOM 0 HZ PHE A 10 2.778 -8.319 15.115 1.00 0.00 H new HETATM 155 C PH8 A 11 0.736 1.271 10.720 1.00 0.00 C HETATM 156 N PH8 A 11 1.267 -0.797 11.929 1.00 0.00 N HETATM 157 O PH8 A 11 1.048 2.435 10.472 1.00 0.00 O HETATM 158 CA PH8 A 11 1.072 0.641 12.068 1.00 0.00 C HETATM 159 CB PH8 A 11 2.325 1.295 12.655 1.00 0.00 C HETATM 160 CG PH8 A 11 4.908 -0.020 13.500 1.00 0.00 C HETATM 161 CI PH8 A 11 3.543 1.203 11.750 1.00 0.00 C HETATM 162 CJ PH8 A 11 4.398 -0.008 12.086 1.00 0.00 C HETATM 163 CZ PH8 A 11 5.850 -0.045 16.115 1.00 0.00 C HETATM 164 CD1 PH8 A 11 4.907 -1.192 14.240 1.00 0.00 C HETATM 165 CD2 PH8 A 11 5.388 1.139 14.088 1.00 0.00 C HETATM 166 CE1 PH8 A 11 5.374 -1.207 15.540 1.00 0.00 C HETATM 167 CE2 PH8 A 11 5.857 1.130 15.388 1.00 0.00 C HETATM 181 N NH2 A 12 0.107 0.493 9.845 1.00 0.00 N TER 184 NH2 A 12