USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 103 hydrogens (27 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 3 MK8 HN : A 3 MK8 N : A 2 LYS C :(H bumps) USER MOD NoAdj-H: A 3 MK8 HEB : A 3 MK8 CE : A 7 MK8 CE :(H bumps) USER MOD NoAdj-H: A 3 MK8 HE : A 3 MK8 CE : A 7 MK8 CE :(H bumps) USER MOD NoAdj-H: A 7 MK8 HN : A 7 MK8 N : A 6 GLN C :(H bumps) USER MOD NoAdj-H: A 7 MK8 HEB : A 7 MK8 CE : A 3 MK8 CE :(H bumps) USER MOD NoAdj-H: A 7 MK8 HEA : A 7 MK8 CE : A 3 MK8 CE :(H bumps) USER MOD Single : A 1 HIS : no HD1:sc= 0 X(o=0,f=-0.034) USER MOD Single : A 2 LYS NZ :NH3+ -171:sc=-0.00221 (180deg=-0.108) USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 6 GLN : amide:sc= -0.469 K(o=-0.47,f=-3.4!) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=-0.075) USER MOD Single : A 11 SER OG : rot 113:sc= 1.24 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 4.927 5.568 3.396 1.00 0.00 C HETATM 2 O ACE A 0 3.912 4.982 3.820 1.00 0.00 O HETATM 3 CH3 ACE A 0 6.201 5.531 4.214 1.00 0.00 C HETATM 0 H1 ACE A 0 6.995 5.065 3.630 1.00 0.00 H new HETATM 0 H2 ACE A 0 6.493 6.547 4.478 1.00 0.00 H new HETATM 0 H3 ACE A 0 6.033 4.954 5.123 1.00 0.00 H new ATOM 7 N HIS A 1 5.004 6.279 2.217 1.00 0.00 N ATOM 8 CA HIS A 1 3.879 6.450 1.275 1.00 0.00 C ATOM 9 C HIS A 1 3.655 5.169 0.448 1.00 0.00 C ATOM 10 O HIS A 1 2.524 4.935 -0.013 1.00 0.00 O ATOM 11 CB HIS A 1 4.147 7.659 0.356 1.00 0.00 C ATOM 12 CG HIS A 1 2.927 8.194 -0.342 1.00 0.00 C ATOM 13 ND1 HIS A 1 1.835 8.702 0.332 1.00 0.00 N ATOM 14 CD2 HIS A 1 2.635 8.304 -1.661 1.00 0.00 C ATOM 15 CE1 HIS A 1 0.926 9.099 -0.542 1.00 0.00 C ATOM 16 NE2 HIS A 1 1.387 8.869 -1.756 1.00 0.00 N ATOM 0 H HIS A 1 5.859 6.743 1.910 1.00 0.00 H new ATOM 0 HA HIS A 1 2.969 6.638 1.845 1.00 0.00 H new ATOM 0 HB2 HIS A 1 4.591 8.459 0.949 1.00 0.00 H new ATOM 0 HB3 HIS A 1 4.883 7.372 -0.395 1.00 0.00 H new ATOM 0 HD2 HIS A 1 3.266 8.003 -2.484 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -0.032 9.537 -0.302 1.00 0.00 H new ATOM 0 HE2 HIS A 1 0.896 9.077 -2.625 1.00 0.00 H new ATOM 25 N LYS A 2 4.766 4.363 0.268 1.00 0.00 N ATOM 26 CA LYS A 2 4.760 3.092 -0.510 1.00 0.00 C ATOM 27 C LYS A 2 3.999 1.941 0.182 1.00 0.00 C ATOM 28 O LYS A 2 3.224 1.219 -0.479 1.00 0.00 O ATOM 29 CB LYS A 2 6.191 2.626 -0.845 1.00 0.00 C ATOM 30 CG LYS A 2 6.918 3.478 -1.884 1.00 0.00 C ATOM 31 CD LYS A 2 8.270 2.872 -2.243 1.00 0.00 C ATOM 32 CE LYS A 2 9.028 3.712 -3.267 1.00 0.00 C ATOM 33 NZ LYS A 2 8.285 3.840 -4.553 1.00 0.00 N ATOM 0 H LYS A 2 5.679 4.589 0.662 1.00 0.00 H new ATOM 0 HA LYS A 2 4.224 3.330 -1.429 1.00 0.00 H new ATOM 0 HB2 LYS A 2 6.779 2.618 0.073 1.00 0.00 H new ATOM 0 HB3 LYS A 2 6.148 1.598 -1.205 1.00 0.00 H new ATOM 0 HG2 LYS A 2 6.305 3.564 -2.781 1.00 0.00 H new ATOM 0 HG3 LYS A 2 7.060 4.487 -1.497 1.00 0.00 H new ATOM 0 HD2 LYS A 2 8.873 2.773 -1.340 1.00 0.00 H new ATOM 0 HD3 LYS A 2 8.122 1.867 -2.639 1.00 0.00 H new ATOM 0 HE2 LYS A 2 9.212 4.704 -2.855 1.00 0.00 H new ATOM 0 HE3 LYS A 2 10.002 3.260 -3.456 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 8.898 4.285 -5.265 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 7.998 2.897 -4.884 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 7.439 4.428 -4.408 1.00 0.00 H new HETATM 47 C MK8 A 3 2.088 0.512 2.066 1.00 0.00 C HETATM 48 N MK8 A 3 4.256 1.724 1.539 1.00 0.00 N HETATM 49 O MK8 A 3 1.552 -0.544 1.647 1.00 0.00 O HETATM 50 CA MK8 A 3 3.646 0.606 2.363 1.00 0.00 C HETATM 51 CB MK8 A 3 3.862 0.929 3.906 1.00 0.00 C HETATM 52 CD MK8 A 3 1.785 -0.031 5.194 1.00 0.00 C HETATM 53 CE MK8 A 3 1.184 -0.738 6.430 1.00 0.00 C HETATM 54 CG MK8 A 3 3.307 -0.046 5.022 1.00 0.00 C HETATM 55 CB1 MK8 A 3 4.461 -0.681 1.970 1.00 0.00 C HETATM 0 HB1B MK8 A 3 4.082 -1.536 2.529 1.00 0.00 H new HETATM 0 HB1A MK8 A 3 4.352 -0.869 0.902 1.00 0.00 H new HETATM 0 HNA MK8 A 3 5.254 1.923 1.609 1.00 0.00 H new HETATM 0 HGA MK8 A 3 3.621 -1.062 4.784 1.00 0.00 H new HETATM 0 HG MK8 A 3 3.768 0.216 5.974 1.00 0.00 H new HETATM 0 HEA MK8 A 3 1.574 -0.278 7.338 1.00 0.00 H new HETATM 0 HDA MK8 A 3 1.345 -0.483 4.305 1.00 0.00 H new HETATM 0 HD MK8 A 3 1.462 1.010 5.216 1.00 0.00 H new HETATM 0 HBA MK8 A 3 4.936 1.022 4.067 1.00 0.00 H new HETATM 0 HB1 MK8 A 3 5.514 -0.531 2.206 1.00 0.00 H new HETATM 0 HB MK8 A 3 3.426 1.910 4.092 1.00 0.00 H new ATOM 67 N LEU A 4 1.375 1.674 2.361 1.00 0.00 N ATOM 68 CA LEU A 4 -0.102 1.808 2.219 1.00 0.00 C ATOM 69 C LEU A 4 -0.589 1.414 0.826 1.00 0.00 C ATOM 70 O LEU A 4 -1.730 0.921 0.711 1.00 0.00 O ATOM 71 CB LEU A 4 -0.591 3.227 2.599 1.00 0.00 C ATOM 72 CG LEU A 4 -2.116 3.387 2.850 1.00 0.00 C ATOM 73 CD1 LEU A 4 -2.533 2.895 4.244 1.00 0.00 C ATOM 74 CD2 LEU A 4 -2.532 4.837 2.660 1.00 0.00 C ATOM 0 H LEU A 4 1.825 2.524 2.700 1.00 0.00 H new ATOM 0 HA LEU A 4 -0.543 1.105 2.925 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -0.062 3.541 3.498 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -0.302 3.913 1.803 1.00 0.00 H new ATOM 0 HG LEU A 4 -2.630 2.763 2.119 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -3.607 3.028 4.370 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -2.284 1.839 4.347 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -2.004 3.468 5.005 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -3.603 4.935 2.839 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -1.988 5.467 3.364 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -2.304 5.150 1.641 1.00 0.00 H new ATOM 86 N HIS A 5 0.299 1.622 -0.216 1.00 0.00 N ATOM 87 CA HIS A 5 0.007 1.280 -1.626 1.00 0.00 C ATOM 88 C HIS A 5 -0.210 -0.233 -1.730 1.00 0.00 C ATOM 89 O HIS A 5 -1.136 -0.689 -2.422 1.00 0.00 O ATOM 90 CB HIS A 5 1.150 1.748 -2.534 1.00 0.00 C ATOM 91 CG HIS A 5 0.723 2.120 -3.923 1.00 0.00 C ATOM 92 ND1 HIS A 5 0.180 1.221 -4.817 1.00 0.00 N ATOM 93 CD2 HIS A 5 0.761 3.313 -4.571 1.00 0.00 C ATOM 94 CE1 HIS A 5 -0.097 1.845 -5.951 1.00 0.00 C ATOM 95 NE2 HIS A 5 0.245 3.112 -5.826 1.00 0.00 N ATOM 0 H HIS A 5 1.224 2.029 -0.081 1.00 0.00 H new ATOM 0 HA HIS A 5 -0.898 1.790 -1.956 1.00 0.00 H new ATOM 0 HB2 HIS A 5 1.635 2.608 -2.073 1.00 0.00 H new ATOM 0 HB3 HIS A 5 1.897 0.956 -2.596 1.00 0.00 H new ATOM 0 HD2 HIS A 5 1.129 4.247 -4.172 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -0.530 1.392 -6.831 1.00 0.00 H new ATOM 0 HE2 HIS A 5 0.143 3.827 -6.546 1.00 0.00 H new ATOM 104 N GLN A 6 0.678 -0.983 -0.995 1.00 0.00 N ATOM 105 CA GLN A 6 0.664 -2.465 -0.916 1.00 0.00 C ATOM 106 C GLN A 6 -0.591 -3.020 -0.220 1.00 0.00 C ATOM 107 O GLN A 6 -1.274 -3.879 -0.797 1.00 0.00 O ATOM 108 CB GLN A 6 1.916 -2.977 -0.189 1.00 0.00 C ATOM 109 CG GLN A 6 3.172 -2.991 -1.050 1.00 0.00 C ATOM 110 CD GLN A 6 3.178 -4.127 -2.054 1.00 0.00 C ATOM 111 OE1 GLN A 6 2.266 -4.253 -2.869 1.00 0.00 O ATOM 112 NE2 GLN A 6 4.209 -4.960 -2.001 1.00 0.00 N ATOM 0 H GLN A 6 1.424 -0.561 -0.442 1.00 0.00 H new ATOM 0 HA GLN A 6 0.653 -2.824 -1.945 1.00 0.00 H new ATOM 0 HB2 GLN A 6 2.095 -2.353 0.687 1.00 0.00 H new ATOM 0 HB3 GLN A 6 1.725 -3.987 0.173 1.00 0.00 H new ATOM 0 HG2 GLN A 6 3.255 -2.042 -1.580 1.00 0.00 H new ATOM 0 HG3 GLN A 6 4.048 -3.075 -0.407 1.00 0.00 H new ATOM 0 HE21 GLN A 6 4.944 -4.818 -1.308 1.00 0.00 H new ATOM 0 HE22 GLN A 6 4.267 -5.742 -2.653 1.00 0.00 H new HETATM 121 C MK8 A 7 -3.363 -2.829 1.059 1.00 0.00 C HETATM 122 N MK8 A 7 -0.871 -2.533 1.050 1.00 0.00 N HETATM 123 O MK8 A 7 -4.345 -3.613 1.218 1.00 0.00 O HETATM 124 CA MK8 A 7 -2.031 -2.969 1.900 1.00 0.00 C HETATM 125 CB MK8 A 7 -2.172 -2.021 3.147 1.00 0.00 C HETATM 126 CD MK8 A 7 -1.180 -1.511 5.443 1.00 0.00 C HETATM 127 CE MK8 A 7 -0.049 -1.356 6.529 1.00 0.00 C HETATM 128 CG MK8 A 7 -0.881 -1.629 3.933 1.00 0.00 C HETATM 129 CB1 MK8 A 7 -1.791 -4.438 2.394 1.00 0.00 C HETATM 0 HB1B MK8 A 7 -2.623 -4.750 3.025 1.00 0.00 H new HETATM 0 HB1A MK8 A 7 -1.719 -5.104 1.534 1.00 0.00 H new HETATM 0 HNA MK8 A 7 0.076 -2.555 1.429 1.00 0.00 H new HETATM 0 HGA MK8 A 7 -0.106 -2.378 3.767 1.00 0.00 H new HETATM 0 HG MK8 A 7 -0.494 -0.682 3.558 1.00 0.00 H new HETATM 0 HE MK8 A 7 -0.501 -1.292 7.519 1.00 0.00 H new HETATM 0 HDA MK8 A 7 -1.752 -2.398 5.716 1.00 0.00 H new HETATM 0 HD MK8 A 7 -1.843 -0.654 5.562 1.00 0.00 H new HETATM 0 HBA MK8 A 7 -2.649 -1.100 2.811 1.00 0.00 H new HETATM 0 HB1 MK8 A 7 -0.864 -4.483 2.966 1.00 0.00 H new HETATM 0 HB MK8 A 7 -2.857 -2.496 3.849 1.00 0.00 H new ATOM 141 N LEU A 8 -3.370 -1.757 0.181 1.00 0.00 N ATOM 142 CA LEU A 8 -4.515 -1.400 -0.700 1.00 0.00 C ATOM 143 C LEU A 8 -4.814 -2.498 -1.739 1.00 0.00 C ATOM 144 O LEU A 8 -5.983 -2.636 -2.150 1.00 0.00 O ATOM 145 CB LEU A 8 -4.257 -0.045 -1.403 1.00 0.00 C ATOM 146 CG LEU A 8 -5.470 0.623 -2.099 1.00 0.00 C ATOM 147 CD1 LEU A 8 -6.365 1.365 -1.104 1.00 0.00 C ATOM 148 CD2 LEU A 8 -4.995 1.575 -3.186 1.00 0.00 C ATOM 0 H LEU A 8 -2.574 -1.128 0.078 1.00 0.00 H new ATOM 0 HA LEU A 8 -5.395 -1.308 -0.064 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -3.864 0.652 -0.663 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -3.476 -0.193 -2.149 1.00 0.00 H new ATOM 0 HG LEU A 8 -6.066 -0.171 -2.548 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -7.202 1.818 -1.635 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -6.744 0.663 -0.361 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -5.788 2.144 -0.606 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -5.857 2.037 -3.667 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -4.368 2.349 -2.743 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -4.419 1.022 -3.928 1.00 0.00 H new ATOM 160 N GLN A 9 -3.728 -3.242 -2.171 1.00 0.00 N ATOM 161 CA GLN A 9 -3.816 -4.318 -3.198 1.00 0.00 C ATOM 162 C GLN A 9 -4.297 -5.675 -2.652 1.00 0.00 C ATOM 163 O GLN A 9 -5.231 -6.253 -3.242 1.00 0.00 O ATOM 164 CB GLN A 9 -2.479 -4.498 -3.932 1.00 0.00 C ATOM 165 CG GLN A 9 -2.360 -3.637 -5.184 1.00 0.00 C ATOM 166 CD GLN A 9 -1.348 -4.177 -6.182 1.00 0.00 C ATOM 167 OE1 GLN A 9 -1.440 -5.325 -6.611 1.00 0.00 O ATOM 168 NE2 GLN A 9 -0.386 -3.344 -6.574 1.00 0.00 N ATOM 0 H GLN A 9 -2.784 -3.102 -1.811 1.00 0.00 H new ATOM 0 HA GLN A 9 -4.579 -3.976 -3.898 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -1.663 -4.254 -3.252 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -2.361 -5.546 -4.207 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -3.336 -3.568 -5.665 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -2.074 -2.625 -4.897 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -0.344 -2.398 -6.194 1.00 0.00 H new ATOM 0 HE22 GLN A 9 0.309 -3.652 -7.254 1.00 0.00 H new ATOM 177 N ASP A 10 -3.618 -6.189 -1.557 1.00 0.00 N ATOM 178 CA ASP A 10 -3.922 -7.515 -0.936 1.00 0.00 C ATOM 179 C ASP A 10 -5.306 -7.563 -0.241 1.00 0.00 C ATOM 180 O ASP A 10 -5.858 -8.669 -0.085 1.00 0.00 O ATOM 181 CB ASP A 10 -2.803 -7.917 0.054 1.00 0.00 C ATOM 182 CG ASP A 10 -2.952 -9.341 0.572 1.00 0.00 C ATOM 183 OD1 ASP A 10 -2.903 -10.279 -0.250 1.00 0.00 O ATOM 184 OD2 ASP A 10 -3.119 -9.514 1.797 1.00 0.00 O ATOM 0 H ASP A 10 -2.856 -5.692 -1.096 1.00 0.00 H new ATOM 0 HA ASP A 10 -3.962 -8.237 -1.752 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -1.836 -7.814 -0.438 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -2.806 -7.227 0.898 1.00 0.00 H new ATOM 189 N SER A 11 -5.828 -6.358 0.192 1.00 0.00 N ATOM 190 CA SER A 11 -7.129 -6.212 0.906 1.00 0.00 C ATOM 191 C SER A 11 -8.354 -6.160 -0.059 1.00 0.00 C ATOM 192 O SER A 11 -9.467 -5.792 0.351 1.00 0.00 O ATOM 193 CB SER A 11 -7.052 -4.960 1.810 1.00 0.00 C ATOM 194 OG SER A 11 -5.934 -5.029 2.680 1.00 0.00 O ATOM 0 H SER A 11 -5.348 -5.469 0.049 1.00 0.00 H new ATOM 0 HA SER A 11 -7.292 -7.100 1.517 1.00 0.00 H new ATOM 0 HB2 SER A 11 -6.982 -4.065 1.192 1.00 0.00 H new ATOM 0 HB3 SER A 11 -7.968 -4.873 2.395 1.00 0.00 H new ATOM 0 HG SER A 11 -5.290 -4.330 2.441 1.00 0.00 H new HETATM 200 N NH2 A 12 -8.275 -6.907 -1.160 1.00 0.00 N TER 203 NH2 A 12