USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 104 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 2 MK8 HN : A 2 MK8 N : A 1 HIS C :(H bumps) USER MOD NoAdj-H: A 2 MK8 HEB : A 2 MK8 CE : A 6 MK8 CE :(H bumps) USER MOD NoAdj-H: A 2 MK8 HE : A 2 MK8 CE : A 6 MK8 CE :(H bumps) USER MOD NoAdj-H: A 6 MK8 HN : A 6 MK8 N : A 5 HIS C :(H bumps) USER MOD NoAdj-H: A 6 MK8 HEA : A 6 MK8 CE : A 2 MK8 CE :(H bumps) USER MOD NoAdj-H: A 6 MK8 HE : A 6 MK8 CE : A 2 MK8 CE :(H bumps) USER MOD Single : A 1 HIS :FLIP no HD1:sc= -1.41 F(o=-2.6!,f=-1.4) USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 9 GLN : amide:sc= -0.121 K(o=-0.12,f=-5.3!) USER MOD Single : A 11 SER OG : rot 12:sc= 1.1 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -3.378 -3.101 7.021 1.00 0.00 C HETATM 2 O ACE A 0 -4.015 -3.545 6.043 1.00 0.00 O HETATM 3 CH3 ACE A 0 -3.064 -4.022 8.182 1.00 0.00 C HETATM 0 H1 ACE A 0 -1.984 -4.092 8.309 1.00 0.00 H new HETATM 0 H2 ACE A 0 -3.512 -3.625 9.093 1.00 0.00 H new HETATM 0 H3 ACE A 0 -3.470 -5.013 7.980 1.00 0.00 H new ATOM 7 N HIS A 1 -2.922 -1.807 7.159 1.00 0.00 N ATOM 8 CA HIS A 1 -3.127 -0.743 6.152 1.00 0.00 C ATOM 9 C HIS A 1 -1.878 -0.504 5.305 1.00 0.00 C ATOM 10 O HIS A 1 -2.019 -0.101 4.139 1.00 0.00 O ATOM 11 CB HIS A 1 -3.532 0.569 6.834 1.00 0.00 C ATOM 12 CG HIS A 1 -4.338 1.483 5.973 1.00 0.00 C ATOM 13 ND1 HIS A 1 -3.992 2.610 5.322 1.00 0.00 N flip ATOM 14 CD2 HIS A 1 -5.673 1.286 5.714 1.00 0.00 C flip ATOM 15 CE1 HIS A 1 -5.114 3.074 4.686 1.00 0.00 C flip ATOM 16 NE2 HIS A 1 -6.116 2.256 4.943 1.00 0.00 N flip ATOM 0 H HIS A 1 -2.404 -1.491 7.979 1.00 0.00 H new ATOM 0 HA HIS A 1 -3.926 -1.081 5.492 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -4.104 0.337 7.733 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -2.631 1.092 7.155 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -6.266 0.463 6.085 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -5.169 3.963 4.075 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -7.072 2.358 4.602 1.00 0.00 H new HETATM 25 C MK8 A 2 0.696 -1.140 3.788 1.00 0.00 C HETATM 26 N MK8 A 2 -0.639 -0.722 5.916 1.00 0.00 N HETATM 27 O MK8 A 2 1.338 -0.619 2.843 1.00 0.00 O HETATM 28 CA MK8 A 2 0.682 -0.502 5.234 1.00 0.00 C HETATM 29 CB MK8 A 2 1.866 -1.088 6.054 1.00 0.00 C HETATM 30 CD MK8 A 2 2.192 -3.547 5.313 1.00 0.00 C HETATM 31 CE MK8 A 2 3.674 -3.677 4.882 1.00 0.00 C HETATM 32 CG MK8 A 2 1.806 -2.579 6.444 1.00 0.00 C HETATM 33 CB1 MK8 A 2 0.933 1.022 5.233 1.00 0.00 C HETATM 0 HB1B MK8 A 2 1.908 1.230 4.793 1.00 0.00 H new HETATM 0 HB1A MK8 A 2 0.158 1.518 4.649 1.00 0.00 H new HETATM 0 HNA MK8 A 2 -0.792 -0.363 6.858 1.00 0.00 H new HETATM 0 HGA MK8 A 2 2.470 -2.747 7.292 1.00 0.00 H new HETATM 0 HG MK8 A 2 0.796 -2.814 6.778 1.00 0.00 H new HETATM 0 HEA MK8 A 2 4.272 -4.010 5.731 1.00 0.00 H new HETATM 0 HDA MK8 A 2 1.621 -3.260 4.430 1.00 0.00 H new HETATM 0 HD MK8 A 2 1.850 -4.540 5.604 1.00 0.00 H new HETATM 0 HBA MK8 A 2 2.780 -0.929 5.482 1.00 0.00 H new HETATM 0 HB1 MK8 A 2 0.910 1.395 6.257 1.00 0.00 H new HETATM 0 HB MK8 A 2 1.958 -0.506 6.971 1.00 0.00 H new ATOM 45 N ILE A 3 0.003 -2.330 3.686 1.00 0.00 N ATOM 46 CA ILE A 3 -0.067 -3.168 2.455 1.00 0.00 C ATOM 47 C ILE A 3 -0.777 -2.376 1.360 1.00 0.00 C ATOM 48 O ILE A 3 -0.318 -2.347 0.207 1.00 0.00 O ATOM 49 CB ILE A 3 -0.791 -4.570 2.668 1.00 0.00 C ATOM 50 CG1 ILE A 3 -0.466 -5.266 4.012 1.00 0.00 C ATOM 51 CG2 ILE A 3 -0.388 -5.547 1.563 1.00 0.00 C ATOM 52 CD1 ILE A 3 -1.204 -4.721 5.212 1.00 0.00 C ATOM 0 H ILE A 3 -0.521 -2.725 4.467 1.00 0.00 H new ATOM 0 HA ILE A 3 0.959 -3.403 2.170 1.00 0.00 H new ATOM 0 HB ILE A 3 -1.855 -4.332 2.655 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -0.693 -6.328 3.917 1.00 0.00 H new ATOM 0 HG13 ILE A 3 0.605 -5.184 4.196 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -0.890 -6.502 1.721 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -0.678 -5.140 0.594 1.00 0.00 H new ATOM 0 HG23 ILE A 3 0.691 -5.697 1.586 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -0.908 -5.274 6.103 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -0.960 -3.667 5.341 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -2.278 -4.828 5.058 1.00 0.00 H new ATOM 64 N LEU A 4 -1.899 -1.704 1.779 1.00 0.00 N ATOM 65 CA LEU A 4 -2.746 -0.851 0.920 1.00 0.00 C ATOM 66 C LEU A 4 -1.893 0.220 0.220 1.00 0.00 C ATOM 67 O LEU A 4 -2.190 0.587 -0.928 1.00 0.00 O ATOM 68 CB LEU A 4 -3.847 -0.213 1.798 1.00 0.00 C ATOM 69 CG LEU A 4 -4.949 0.605 1.099 1.00 0.00 C ATOM 70 CD1 LEU A 4 -6.185 0.644 1.974 1.00 0.00 C ATOM 71 CD2 LEU A 4 -4.478 2.027 0.822 1.00 0.00 C ATOM 0 H LEU A 4 -2.233 -1.751 2.742 1.00 0.00 H new ATOM 0 HA LEU A 4 -3.214 -1.450 0.139 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -4.331 -1.012 2.360 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -3.359 0.437 2.524 1.00 0.00 H new ATOM 0 HG LEU A 4 -5.183 0.126 0.148 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -6.964 1.223 1.478 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -6.542 -0.372 2.145 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -5.940 1.109 2.929 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -5.274 2.584 0.328 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -4.223 2.515 1.762 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -3.600 2.000 0.177 1.00 0.00 H new ATOM 83 N HIS A 5 -0.839 0.685 0.961 1.00 0.00 N ATOM 84 CA HIS A 5 0.116 1.706 0.506 1.00 0.00 C ATOM 85 C HIS A 5 1.195 1.116 -0.395 1.00 0.00 C ATOM 86 O HIS A 5 1.392 1.628 -1.495 1.00 0.00 O ATOM 87 CB HIS A 5 0.723 2.397 1.715 1.00 0.00 C ATOM 88 CG HIS A 5 0.148 3.756 1.956 1.00 0.00 C ATOM 89 ND1 HIS A 5 0.484 4.867 1.200 1.00 0.00 N ATOM 90 CD2 HIS A 5 -0.780 4.180 2.852 1.00 0.00 C ATOM 91 CE1 HIS A 5 -0.209 5.907 1.629 1.00 0.00 C ATOM 92 NE2 HIS A 5 -0.983 5.514 2.625 1.00 0.00 N ATOM 0 H HIS A 5 -0.641 0.346 1.902 1.00 0.00 H new ATOM 0 HA HIS A 5 -0.420 2.440 -0.096 1.00 0.00 H new ATOM 0 HB2 HIS A 5 0.564 1.779 2.599 1.00 0.00 H new ATOM 0 HB3 HIS A 5 1.801 2.483 1.575 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -1.267 3.577 3.604 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -0.152 6.910 1.232 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -1.629 6.110 3.142 1.00 0.00 H new HETATM 101 C MK8 A 6 2.406 -1.155 -2.071 1.00 0.00 C HETATM 102 N MK8 A 6 1.888 0.009 0.084 1.00 0.00 N HETATM 103 O MK8 A 6 3.179 -1.564 -2.980 1.00 0.00 O HETATM 104 CA MK8 A 6 2.975 -0.721 -0.682 1.00 0.00 C HETATM 105 CB MK8 A 6 3.402 -2.042 0.058 1.00 0.00 C HETATM 106 CD MK8 A 6 3.482 -3.328 2.261 1.00 0.00 C HETATM 107 CE MK8 A 6 4.216 -3.588 3.604 1.00 0.00 C HETATM 108 CG MK8 A 6 3.643 -1.968 1.584 1.00 0.00 C HETATM 109 CB1 MK8 A 6 4.217 0.210 -0.878 1.00 0.00 C HETATM 0 HB1B MK8 A 6 4.990 -0.325 -1.430 1.00 0.00 H new HETATM 0 HB1A MK8 A 6 3.922 1.098 -1.437 1.00 0.00 H new HETATM 0 HNA MK8 A 6 2.077 0.369 1.019 1.00 0.00 H new HETATM 0 HGA MK8 A 6 4.646 -1.586 1.773 1.00 0.00 H new HETATM 0 HG MK8 A 6 2.943 -1.259 2.026 1.00 0.00 H new HETATM 0 HEB MK8 A 6 5.291 -3.480 3.458 1.00 0.00 H new HETATM 0 HDA MK8 A 6 3.810 -4.089 1.553 1.00 0.00 H new HETATM 0 HD MK8 A 6 2.417 -3.488 2.431 1.00 0.00 H new HETATM 0 HBA MK8 A 6 2.632 -2.792 -0.123 1.00 0.00 H new HETATM 0 HB1 MK8 A 6 4.606 0.507 0.096 1.00 0.00 H new HETATM 0 HB MK8 A 6 4.317 -2.406 -0.408 1.00 0.00 H new ATOM 121 N LEU A 7 1.030 -1.089 -2.192 1.00 0.00 N ATOM 122 CA LEU A 7 0.279 -1.467 -3.407 1.00 0.00 C ATOM 123 C LEU A 7 0.120 -0.277 -4.353 1.00 0.00 C ATOM 124 O LEU A 7 0.229 -0.458 -5.587 1.00 0.00 O ATOM 125 CB LEU A 7 -1.113 -2.048 -3.037 1.00 0.00 C ATOM 126 CG LEU A 7 -1.855 -2.802 -4.164 1.00 0.00 C ATOM 127 CD1 LEU A 7 -1.371 -4.247 -4.300 1.00 0.00 C ATOM 128 CD2 LEU A 7 -3.358 -2.792 -3.914 1.00 0.00 C ATOM 0 H LEU A 7 0.428 -0.768 -1.434 1.00 0.00 H new ATOM 0 HA LEU A 7 0.853 -2.237 -3.922 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -0.988 -2.727 -2.194 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -1.747 -1.230 -2.696 1.00 0.00 H new ATOM 0 HG LEU A 7 -1.635 -2.281 -5.096 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -1.919 -4.740 -5.103 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -0.306 -4.254 -4.530 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -1.544 -4.778 -3.364 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -3.864 -3.327 -4.717 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -3.572 -3.279 -2.963 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -3.715 -1.763 -3.883 1.00 0.00 H new ATOM 140 N LEU A 8 -0.161 0.933 -3.747 1.00 0.00 N ATOM 141 CA LEU A 8 -0.376 2.198 -4.488 1.00 0.00 C ATOM 142 C LEU A 8 0.930 2.823 -4.964 1.00 0.00 C ATOM 143 O LEU A 8 0.968 3.409 -6.058 1.00 0.00 O ATOM 144 CB LEU A 8 -1.137 3.220 -3.615 1.00 0.00 C ATOM 145 CG LEU A 8 -2.452 2.738 -2.961 1.00 0.00 C ATOM 146 CD1 LEU A 8 -2.785 3.626 -1.783 1.00 0.00 C ATOM 147 CD2 LEU A 8 -3.628 2.752 -3.934 1.00 0.00 C ATOM 0 H LEU A 8 -0.240 1.039 -2.736 1.00 0.00 H new ATOM 0 HA LEU A 8 -0.970 1.944 -5.366 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -0.467 3.555 -2.823 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -1.363 4.090 -4.231 1.00 0.00 H new ATOM 0 HG LEU A 8 -2.293 1.708 -2.642 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -3.712 3.286 -1.322 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -1.978 3.579 -1.052 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -2.905 4.654 -2.125 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -4.526 2.405 -3.424 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -3.787 3.767 -4.298 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -3.412 2.094 -4.776 1.00 0.00 H new ATOM 159 N GLN A 9 1.989 2.693 -4.095 1.00 0.00 N ATOM 160 CA GLN A 9 3.340 3.250 -4.329 1.00 0.00 C ATOM 161 C GLN A 9 4.099 2.456 -5.364 1.00 0.00 C ATOM 162 O GLN A 9 4.905 3.038 -6.119 1.00 0.00 O ATOM 163 CB GLN A 9 4.133 3.279 -3.015 1.00 0.00 C ATOM 164 CG GLN A 9 3.491 4.115 -1.909 1.00 0.00 C ATOM 165 CD GLN A 9 4.324 4.130 -0.644 1.00 0.00 C ATOM 166 OE1 GLN A 9 4.585 3.083 -0.049 1.00 0.00 O ATOM 167 NE2 GLN A 9 4.759 5.315 -0.231 1.00 0.00 N ATOM 0 H GLN A 9 1.912 2.192 -3.210 1.00 0.00 H new ATOM 0 HA GLN A 9 3.217 4.265 -4.706 1.00 0.00 H new ATOM 0 HB2 GLN A 9 4.256 2.257 -2.656 1.00 0.00 H new ATOM 0 HB3 GLN A 9 5.131 3.669 -3.216 1.00 0.00 H new ATOM 0 HG2 GLN A 9 3.353 5.137 -2.263 1.00 0.00 H new ATOM 0 HG3 GLN A 9 2.501 3.718 -1.685 1.00 0.00 H new ATOM 0 HE21 GLN A 9 4.519 6.157 -0.754 1.00 0.00 H new ATOM 0 HE22 GLN A 9 5.333 5.383 0.609 1.00 0.00 H new ATOM 176 N ASP A 10 3.819 1.115 -5.371 1.00 0.00 N ATOM 177 CA ASP A 10 4.436 0.145 -6.292 1.00 0.00 C ATOM 178 C ASP A 10 3.933 0.355 -7.714 1.00 0.00 C ATOM 179 O ASP A 10 4.740 0.412 -8.655 1.00 0.00 O ATOM 180 CB ASP A 10 4.117 -1.272 -5.833 1.00 0.00 C ATOM 181 CG ASP A 10 4.921 -2.316 -6.582 1.00 0.00 C ATOM 182 OD1 ASP A 10 4.780 -2.399 -7.821 1.00 0.00 O ATOM 183 OD2 ASP A 10 5.694 -3.047 -5.933 1.00 0.00 O ATOM 0 H ASP A 10 3.152 0.689 -4.727 1.00 0.00 H new ATOM 0 HA ASP A 10 5.515 0.296 -6.284 1.00 0.00 H new ATOM 0 HB2 ASP A 10 4.318 -1.359 -4.765 1.00 0.00 H new ATOM 0 HB3 ASP A 10 3.054 -1.466 -5.974 1.00 0.00 H new ATOM 188 N SER A 11 2.563 0.481 -7.823 1.00 0.00 N ATOM 189 CA SER A 11 1.847 0.706 -9.093 1.00 0.00 C ATOM 190 C SER A 11 2.343 1.975 -9.775 1.00 0.00 C ATOM 191 O SER A 11 2.856 1.926 -10.887 1.00 0.00 O ATOM 192 CB SER A 11 0.343 0.812 -8.849 1.00 0.00 C ATOM 193 OG SER A 11 0.018 1.880 -7.972 1.00 0.00 O ATOM 0 H SER A 11 1.941 0.426 -7.017 1.00 0.00 H new ATOM 0 HA SER A 11 2.044 -0.146 -9.744 1.00 0.00 H new ATOM 0 HB2 SER A 11 -0.169 0.956 -9.800 1.00 0.00 H new ATOM 0 HB3 SER A 11 -0.023 -0.125 -8.429 1.00 0.00 H new ATOM 0 HG SER A 11 0.804 2.451 -7.846 1.00 0.00 H new HETATM 199 N NH2 A 12 2.365 3.068 -9.022 1.00 0.00 N TER 202 NH2 A 12