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= -0.393 X(o=-0.39,f=-0.098) USER MOD Single : A 1 HIS N :NH3+ -151:sc=-0.00721 (180deg=-0.651) USER MOD Single : A 5 LYS NZ :NH3+ 159:sc= -2.36 (180deg=-2.91) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot -56:sc= 0.079 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 11.190 -9.820 0.031 1.00 0.00 N ATOM 2 CA HIS A 1 11.321 -9.457 1.466 1.00 0.00 C ATOM 3 C HIS A 1 9.972 -9.064 2.060 1.00 0.00 C ATOM 4 O HIS A 1 9.444 -9.748 2.936 1.00 0.00 O ATOM 5 CB HIS A 1 12.310 -8.297 1.588 1.00 0.00 C ATOM 6 CG HIS A 1 13.592 -8.524 0.848 1.00 0.00 C ATOM 7 ND1 HIS A 1 14.269 -7.519 0.188 1.00 0.00 N ATOM 8 CD2 HIS A 1 14.323 -9.649 0.667 1.00 0.00 C ATOM 9 CE1 HIS A 1 15.359 -8.018 -0.367 1.00 0.00 C ATOM 10 NE2 HIS A 1 15.415 -9.307 -0.091 1.00 0.00 N ATOM 0 H1 HIS A 1 11.923 -10.513 -0.220 1.00 0.00 H new ATOM 0 H2 HIS A 1 10.251 -10.233 -0.138 1.00 0.00 H new ATOM 0 H3 HIS A 1 11.304 -8.968 -0.554 1.00 0.00 H new ATOM 0 HA HIS A 1 11.686 -10.321 2.022 1.00 0.00 H new ATOM 0 HB2 HIS A 1 11.840 -7.388 1.213 1.00 0.00 H new ATOM 0 HB3 HIS A 1 12.533 -8.129 2.642 1.00 0.00 H new ATOM 0 HD2 HIS A 1 14.090 -10.632 1.048 1.00 0.00 H new ATOM 0 HE1 HIS A 1 16.082 -7.465 -0.948 1.00 0.00 H new ATOM 0 HE2 HIS A 1 16.151 -9.946 -0.392 1.00 0.00 H new HETATM 21 N AIB A 2 9.419 -7.956 1.576 1.00 0.00 N HETATM 22 CA AIB A 2 8.127 -7.466 2.059 1.00 0.00 C HETATM 23 C AIB A 2 8.214 -7.186 3.561 1.00 0.00 C HETATM 24 O AIB A 2 7.219 -7.288 4.279 1.00 0.00 O HETATM 25 CB1 AIB A 2 7.050 -8.498 1.787 1.00 0.00 C HETATM 26 CB2 AIB A 2 7.748 -6.198 1.317 1.00 0.00 C HETATM 0 H AIB A 2 9.843 -7.379 0.850 1.00 0.00 H new HETATM 0 HB11 AIB A 2 6.091 -8.127 2.149 1.00 0.00 H new HETATM 0 HB12 AIB A 2 6.986 -8.683 0.715 1.00 0.00 H new HETATM 0 HB13 AIB A 2 7.297 -9.426 2.302 1.00 0.00 H new HETATM 0 HB21 AIB A 2 6.786 -5.838 1.680 1.00 0.00 H new HETATM 0 HB22 AIB A 2 8.509 -5.436 1.487 1.00 0.00 H new HETATM 0 HB23 AIB A 2 7.677 -6.408 0.250 1.00 0.00 H new ATOM 34 N GLU A 3 9.408 -6.833 4.026 1.00 0.00 N ATOM 35 CA GLU A 3 9.621 -6.539 5.439 1.00 0.00 C ATOM 36 C GLU A 3 8.899 -5.258 5.844 1.00 0.00 C ATOM 37 O GLU A 3 8.506 -5.095 6.999 1.00 0.00 O ATOM 38 CB GLU A 3 11.117 -6.410 5.734 1.00 0.00 C ATOM 39 CG GLU A 3 11.900 -7.686 5.472 1.00 0.00 C ATOM 40 CD GLU A 3 13.390 -7.511 5.693 1.00 0.00 C ATOM 41 OE1 GLU A 3 13.931 -6.462 5.285 1.00 0.00 O ATOM 42 OE2 GLU A 3 14.015 -8.422 6.274 1.00 0.00 O ATOM 0 H GLU A 3 10.242 -6.744 3.446 1.00 0.00 H new ATOM 0 HA GLU A 3 9.212 -7.364 6.022 1.00 0.00 H new ATOM 0 HB2 GLU A 3 11.531 -5.607 5.124 1.00 0.00 H new ATOM 0 HB3 GLU A 3 11.250 -6.119 6.776 1.00 0.00 H new ATOM 0 HG2 GLU A 3 11.530 -8.476 6.126 1.00 0.00 H new ATOM 0 HG3 GLU A 3 11.724 -8.012 4.447 1.00 0.00 H new ATOM 49 N GLY A 4 8.727 -4.352 4.887 1.00 0.00 N ATOM 50 CA GLY A 4 8.053 -3.099 5.166 1.00 0.00 C ATOM 51 C GLY A 4 6.583 -3.288 5.486 1.00 0.00 C ATOM 52 O GLY A 4 6.004 -2.519 6.253 1.00 0.00 O ATOM 0 H GLY A 4 9.043 -4.464 3.924 1.00 0.00 H new ATOM 0 HA2 GLY A 4 8.543 -2.606 6.005 1.00 0.00 H new ATOM 0 HA3 GLY A 4 8.152 -2.438 4.305 1.00 0.00 H new ATOM 56 N LYS A 5 5.978 -4.315 4.897 1.00 0.00 N ATOM 57 CA LYS A 5 4.566 -4.600 5.126 1.00 0.00 C ATOM 58 C LYS A 5 4.316 -4.964 6.585 1.00 0.00 C ATOM 59 O LYS A 5 3.284 -4.607 7.153 1.00 0.00 O ATOM 60 CB LYS A 5 4.094 -5.741 4.222 1.00 0.00 C ATOM 61 CG LYS A 5 2.617 -6.072 4.385 1.00 0.00 C ATOM 62 CD LYS A 5 2.408 -7.509 4.839 1.00 0.00 C ATOM 63 CE LYS A 5 2.952 -7.741 6.240 1.00 0.00 C ATOM 64 NZ LYS A 5 2.251 -6.943 7.244 1.00 0.00 N ATOM 0 H LYS A 5 6.442 -4.962 4.259 1.00 0.00 H new ATOM 0 HA LYS A 5 4.000 -3.699 4.887 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.286 -5.474 3.183 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.684 -6.632 4.437 1.00 0.00 H new ATOM 0 HG2 LYS A 5 2.170 -5.393 5.111 1.00 0.00 H new ATOM 0 HG3 LYS A 5 2.102 -5.911 3.438 1.00 0.00 H new ATOM 0 HD2 LYS A 5 1.344 -7.746 4.818 1.00 0.00 H new ATOM 0 HD3 LYS A 5 2.900 -8.186 4.141 1.00 0.00 H new ATOM 0 HE2 LYS A 5 2.863 -8.798 6.492 1.00 0.00 H new ATOM 0 HE3 LYS A 5 4.014 -7.496 6.261 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 2.387 -7.369 8.183 1.00 0.00 H new ATOM 76 N PHE A 6 5.266 -5.681 7.182 1.00 0.00 N ATOM 77 CA PHE A 6 5.157 -6.107 8.578 1.00 0.00 C ATOM 78 C PHE A 6 4.584 -4.998 9.459 1.00 0.00 C ATOM 79 O PHE A 6 3.532 -5.164 10.076 1.00 0.00 O ATOM 80 CB PHE A 6 6.528 -6.540 9.104 1.00 0.00 C ATOM 81 CG PHE A 6 6.580 -7.983 9.519 1.00 0.00 C ATOM 82 CD1 PHE A 6 6.599 -8.991 8.567 1.00 0.00 C ATOM 83 CD2 PHE A 6 6.610 -8.332 10.859 1.00 0.00 C ATOM 84 CE1 PHE A 6 6.647 -10.319 8.945 1.00 0.00 C ATOM 85 CE2 PHE A 6 6.658 -9.659 11.243 1.00 0.00 C ATOM 86 CZ PHE A 6 6.677 -10.654 10.285 1.00 0.00 C ATOM 0 H PHE A 6 6.124 -5.981 6.719 1.00 0.00 H new ATOM 0 HA PHE A 6 4.471 -6.953 8.617 1.00 0.00 H new ATOM 0 HB2 PHE A 6 7.277 -6.365 8.332 1.00 0.00 H new ATOM 0 HB3 PHE A 6 6.796 -5.915 9.956 1.00 0.00 H new ATOM 0 HD1 PHE A 6 6.576 -8.735 7.518 1.00 0.00 H new ATOM 0 HD2 PHE A 6 6.596 -7.558 11.613 1.00 0.00 H new ATOM 0 HE1 PHE A 6 6.661 -11.095 8.194 1.00 0.00 H new ATOM 0 HE2 PHE A 6 6.681 -9.918 12.291 1.00 0.00 H new ATOM 0 HZ PHE A 6 6.715 -11.691 10.583 1.00 0.00 H new ATOM 96 N THR A 7 5.282 -3.869 9.511 1.00 0.00 N ATOM 97 CA THR A 7 4.840 -2.737 10.317 1.00 0.00 C ATOM 98 C THR A 7 3.734 -1.951 9.618 1.00 0.00 C ATOM 99 O THR A 7 2.951 -1.257 10.266 1.00 0.00 O ATOM 100 CB THR A 7 6.007 -1.782 10.632 1.00 0.00 C ATOM 101 OG1 THR A 7 7.215 -2.529 10.820 1.00 0.00 O ATOM 102 CG2 THR A 7 5.713 -0.962 11.879 1.00 0.00 C ATOM 0 H THR A 7 6.154 -3.713 9.006 1.00 0.00 H new ATOM 0 HA THR A 7 4.452 -3.151 11.248 1.00 0.00 H new ATOM 0 HB THR A 7 6.129 -1.102 9.789 1.00 0.00 H new ATOM 0 HG1 THR A 7 7.952 -1.914 11.018 1.00 0.00 H new ATOM 0 HG21 THR A 7 6.551 -0.295 12.082 1.00 0.00 H new ATOM 0 HG22 THR A 7 4.810 -0.373 11.722 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.567 -1.630 12.728 1.00 0.00 H new ATOM 110 N SER A 8 3.675 -2.061 8.294 1.00 0.00 N ATOM 111 CA SER A 8 2.666 -1.354 7.513 1.00 0.00 C ATOM 112 C SER A 8 1.255 -1.747 7.945 1.00 0.00 C ATOM 113 O SER A 8 0.379 -0.891 8.088 1.00 0.00 O ATOM 114 CB SER A 8 2.857 -1.638 6.020 1.00 0.00 C ATOM 115 OG SER A 8 2.093 -2.758 5.606 1.00 0.00 O ATOM 0 H SER A 8 4.313 -2.632 7.740 1.00 0.00 H new ATOM 0 HA SER A 8 2.790 -0.286 7.693 1.00 0.00 H new ATOM 0 HB2 SER A 8 2.565 -0.762 5.441 1.00 0.00 H new ATOM 0 HB3 SER A 8 3.912 -1.819 5.814 1.00 0.00 H new ATOM 0 HG SER A 8 2.333 -3.537 6.150 1.00 0.00 H new ATOM 121 N GLU A 9 1.038 -3.045 8.148 1.00 0.00 N ATOM 122 CA GLU A 9 -0.270 -3.546 8.557 1.00 0.00 C ATOM 123 C GLU A 9 -0.386 -3.614 10.078 1.00 0.00 C ATOM 124 O GLU A 9 -1.477 -3.477 10.629 1.00 0.00 O ATOM 125 CB GLU A 9 -0.531 -4.926 7.948 1.00 0.00 C ATOM 126 CG GLU A 9 0.392 -6.014 8.472 1.00 0.00 C ATOM 127 CD GLU A 9 0.929 -6.904 7.368 1.00 0.00 C ATOM 128 OE1 GLU A 9 0.321 -7.916 7.019 1.00 0.00 O ATOM 0 H GLU A 9 1.750 -3.767 8.036 1.00 0.00 H new ATOM 0 HA GLU A 9 -1.022 -2.848 8.189 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -1.564 -5.211 8.148 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.422 -4.861 6.865 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.227 -5.554 9.001 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -0.147 -6.625 9.196 1.00 0.00 H new ATOM 135 N PHE A 10 0.743 -3.819 10.754 1.00 0.00 N ATOM 136 CA PHE A 10 0.751 -3.896 12.213 1.00 0.00 C ATOM 137 C PHE A 10 0.113 -2.648 12.816 1.00 0.00 C ATOM 138 O PHE A 10 -0.536 -2.708 13.860 1.00 0.00 O ATOM 139 CB PHE A 10 2.184 -4.053 12.731 1.00 0.00 C ATOM 140 CG PHE A 10 2.383 -5.270 13.588 1.00 0.00 C ATOM 141 CD1 PHE A 10 1.465 -5.598 14.573 1.00 0.00 C ATOM 142 CD2 PHE A 10 3.489 -6.085 13.409 1.00 0.00 C ATOM 143 CE1 PHE A 10 1.647 -6.718 15.363 1.00 0.00 C ATOM 144 CE2 PHE A 10 3.676 -7.206 14.197 1.00 0.00 C ATOM 145 CZ PHE A 10 2.753 -7.522 15.175 1.00 0.00 C ATOM 0 H PHE A 10 1.658 -3.934 10.318 1.00 0.00 H new ATOM 0 HA PHE A 10 0.170 -4.768 12.514 1.00 0.00 H new ATOM 0 HB2 PHE A 10 2.865 -4.102 11.882 1.00 0.00 H new ATOM 0 HB3 PHE A 10 2.453 -3.166 13.305 1.00 0.00 H new ATOM 0 HD1 PHE A 10 0.598 -4.972 14.725 1.00 0.00 H new ATOM 0 HD2 PHE A 10 4.213 -5.842 12.646 1.00 0.00 H new ATOM 0 HE1 PHE A 10 0.924 -6.964 16.127 1.00 0.00 H new ATOM 0 HE2 PHE A 10 4.542 -7.833 14.048 1.00 0.00 H new ATOM 0 HZ PHE A 10 2.897 -8.397 15.792 1.00 0.00 H new HETATM 155 C PH8 A 11 -0.329 0.731 11.424 1.00 0.00 C HETATM 156 N PH8 A 11 0.302 -1.521 12.141 1.00 0.00 N HETATM 157 O PH8 A 11 -0.207 1.942 11.610 1.00 0.00 O HETATM 158 CA PH8 A 11 -0.253 -0.251 12.588 1.00 0.00 C HETATM 159 CB PH8 A 11 0.596 0.335 13.718 1.00 0.00 C HETATM 160 CG PH8 A 11 2.925 1.772 15.396 1.00 0.00 C HETATM 161 CI PH8 A 11 2.011 0.694 13.295 1.00 0.00 C HETATM 162 CJ PH8 A 11 2.489 1.969 13.972 1.00 0.00 C HETATM 163 CZ PH8 A 11 3.732 1.409 18.031 1.00 0.00 C HETATM 164 CD1 PH8 A 11 2.002 1.452 16.379 1.00 0.00 C HETATM 165 CD2 PH8 A 11 4.257 1.908 15.751 1.00 0.00 C HETATM 166 CE1 PH8 A 11 2.401 1.271 17.690 1.00 0.00 C HETATM 167 CE2 PH8 A 11 4.662 1.728 17.060 1.00 0.00 C HETATM 181 N NH2 A 12 -0.511 0.201 10.220 1.00 0.00 N TER 184 NH2 A 12