USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=1 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 Set 1.1: A 1 HIS : no HD1:sc= -1.42 X(o=-1.4,f=-1.3) USER MOD Set 1.2: A 5 HIS : no HD1:sc=-0.00346 X(o=-1.4,f=-1.3) USER MOD Single : A 9 GLN : amide:sc= -0.205 K(o=-0.2,f=-2.2!) USER MOD Single : A 11 SER OG : rot 83:sc= 1.25 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -3.373 -2.603 6.700 1.00 0.00 C HETATM 2 O ACE A 0 -3.682 -3.129 5.615 1.00 0.00 O HETATM 3 CH3 ACE A 0 -3.241 -3.474 7.931 1.00 0.00 C HETATM 0 H1 ACE A 0 -2.227 -3.398 8.323 1.00 0.00 H new HETATM 0 H2 ACE A 0 -3.950 -3.142 8.690 1.00 0.00 H new HETATM 0 H3 ACE A 0 -3.451 -4.511 7.668 1.00 0.00 H new ATOM 7 N HIS A 1 -3.124 -1.259 6.893 1.00 0.00 N ATOM 8 CA HIS A 1 -3.199 -0.242 5.824 1.00 0.00 C ATOM 9 C HIS A 1 -1.862 -0.130 5.099 1.00 0.00 C ATOM 10 O HIS A 1 -1.814 0.346 3.959 1.00 0.00 O ATOM 11 CB HIS A 1 -3.572 1.121 6.408 1.00 0.00 C ATOM 12 CG HIS A 1 -4.252 2.038 5.441 1.00 0.00 C ATOM 13 ND1 HIS A 1 -5.565 1.878 5.040 1.00 0.00 N ATOM 14 CD2 HIS A 1 -3.795 3.131 4.784 1.00 0.00 C ATOM 15 CE1 HIS A 1 -5.881 2.832 4.176 1.00 0.00 C ATOM 16 NE2 HIS A 1 -4.822 3.606 4.008 1.00 0.00 N ATOM 0 H HIS A 1 -2.867 -0.871 7.801 1.00 0.00 H new ATOM 0 HA HIS A 1 -3.967 -0.553 5.116 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -4.225 0.969 7.268 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -2.668 1.606 6.776 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -2.803 3.552 4.858 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -6.839 2.956 3.692 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -4.776 4.424 3.400 1.00 0.00 H new HETATM 25 C MK8 A 2 0.676 -1.246 3.831 1.00 0.00 C HETATM 26 N MK8 A 2 -0.760 -0.596 5.795 1.00 0.00 N HETATM 27 O MK8 A 2 1.113 -0.632 2.827 1.00 0.00 O HETATM 28 CA MK8 A 2 0.645 -0.599 5.289 1.00 0.00 C HETATM 29 CB MK8 A 2 1.466 -1.451 6.337 1.00 0.00 C HETATM 30 CD MK8 A 2 2.831 -3.221 5.148 1.00 0.00 C HETATM 31 CE MK8 A 2 4.137 -3.823 4.576 1.00 0.00 C HETATM 32 CG MK8 A 2 2.898 -1.961 5.992 1.00 0.00 C HETATM 33 CB1 MK8 A 2 1.189 0.851 5.355 1.00 0.00 C HETATM 0 HB1B MK8 A 2 2.227 0.866 5.022 1.00 0.00 H new HETATM 0 HB1A MK8 A 2 0.591 1.494 4.709 1.00 0.00 H new HETATM 0 HNA MK8 A 2 -0.969 -0.216 6.718 1.00 0.00 H new HETATM 0 HGA MK8 A 2 3.445 -1.186 5.455 1.00 0.00 H new HETATM 0 HG MK8 A 2 3.449 -2.162 6.911 1.00 0.00 H new HETATM 0 HEA MK8 A 2 4.807 -4.084 5.395 1.00 0.00 H new HETATM 0 HDA MK8 A 2 2.169 -3.016 4.306 1.00 0.00 H new HETATM 0 HD MK8 A 2 2.351 -3.993 5.750 1.00 0.00 H new HETATM 0 HBA MK8 A 2 1.547 -0.853 7.245 1.00 0.00 H new HETATM 0 HB1 MK8 A 2 1.132 1.215 6.381 1.00 0.00 H new HETATM 0 HB MK8 A 2 0.864 -2.325 6.584 1.00 0.00 H new ATOM 45 N ILE A 3 0.221 -2.545 3.804 1.00 0.00 N ATOM 46 CA ILE A 3 0.189 -3.409 2.591 1.00 0.00 C ATOM 47 C ILE A 3 -0.583 -2.739 1.461 1.00 0.00 C ATOM 48 O ILE A 3 -0.200 -2.877 0.289 1.00 0.00 O ATOM 49 CB ILE A 3 -0.391 -4.878 2.794 1.00 0.00 C ATOM 50 CG1 ILE A 3 -0.926 -5.267 4.238 1.00 0.00 C ATOM 51 CG2 ILE A 3 0.615 -5.918 2.276 1.00 0.00 C ATOM 52 CD1 ILE A 3 0.001 -5.096 5.466 1.00 0.00 C ATOM 0 H ILE A 3 -0.135 -3.016 4.636 1.00 0.00 H new ATOM 0 HA ILE A 3 1.243 -3.530 2.342 1.00 0.00 H new ATOM 0 HB ILE A 3 -1.304 -4.879 2.199 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -1.825 -4.679 4.423 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -1.231 -6.313 4.202 1.00 0.00 H new ATOM 0 HG21 ILE A 3 0.209 -6.919 2.419 1.00 0.00 H new ATOM 0 HG22 ILE A 3 0.799 -5.749 1.215 1.00 0.00 H new ATOM 0 HG23 ILE A 3 1.551 -5.824 2.826 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -0.527 -5.409 6.367 1.00 0.00 H new ATOM 0 HD12 ILE A 3 0.893 -5.709 5.337 1.00 0.00 H new ATOM 0 HD13 ILE A 3 0.290 -4.049 5.560 1.00 0.00 H new ATOM 64 N LEU A 4 -1.658 -1.984 1.867 1.00 0.00 N ATOM 65 CA LEU A 4 -2.535 -1.224 0.961 1.00 0.00 C ATOM 66 C LEU A 4 -1.707 -0.178 0.219 1.00 0.00 C ATOM 67 O LEU A 4 -1.840 -0.035 -1.006 1.00 0.00 O ATOM 68 CB LEU A 4 -3.652 -0.571 1.790 1.00 0.00 C ATOM 69 CG LEU A 4 -4.798 0.110 1.030 1.00 0.00 C ATOM 70 CD1 LEU A 4 -6.030 0.158 1.912 1.00 0.00 C ATOM 71 CD2 LEU A 4 -4.420 1.523 0.599 1.00 0.00 C ATOM 0 H LEU A 4 -1.927 -1.898 2.847 1.00 0.00 H new ATOM 0 HA LEU A 4 -2.990 -1.882 0.221 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -4.085 -1.338 2.433 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -3.194 0.172 2.443 1.00 0.00 H new ATOM 0 HG LEU A 4 -5.004 -0.472 0.132 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -6.845 0.642 1.373 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -6.325 -0.856 2.181 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -5.808 0.723 2.817 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -5.255 1.976 0.064 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -4.186 2.122 1.479 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -3.549 1.483 -0.054 1.00 0.00 H new ATOM 83 N HIS A 5 -0.847 0.523 1.023 1.00 0.00 N ATOM 84 CA HIS A 5 0.067 1.573 0.553 1.00 0.00 C ATOM 85 C HIS A 5 1.142 1.004 -0.364 1.00 0.00 C ATOM 86 O HIS A 5 1.356 1.544 -1.457 1.00 0.00 O ATOM 87 CB HIS A 5 0.689 2.236 1.762 1.00 0.00 C ATOM 88 CG HIS A 5 0.134 3.592 2.036 1.00 0.00 C ATOM 89 ND1 HIS A 5 0.415 4.685 1.240 1.00 0.00 N ATOM 90 CD2 HIS A 5 -0.695 4.036 3.013 1.00 0.00 C ATOM 91 CE1 HIS A 5 -0.213 5.747 1.716 1.00 0.00 C ATOM 92 NE2 HIS A 5 -0.899 5.385 2.792 1.00 0.00 N ATOM 0 H HIS A 5 -0.782 0.359 2.028 1.00 0.00 H new ATOM 0 HA HIS A 5 -0.491 2.306 -0.030 1.00 0.00 H new ATOM 0 HB2 HIS A 5 0.534 1.603 2.636 1.00 0.00 H new ATOM 0 HB3 HIS A 5 1.766 2.314 1.612 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -1.117 3.446 3.813 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -0.174 6.742 1.299 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -1.480 6.000 3.362 1.00 0.00 H new HETATM 101 C MK8 A 6 2.362 -1.174 -2.107 1.00 0.00 C HETATM 102 N MK8 A 6 1.815 -0.123 0.095 1.00 0.00 N HETATM 103 O MK8 A 6 3.154 -1.457 -3.047 1.00 0.00 O HETATM 104 CA MK8 A 6 2.897 -0.836 -0.669 1.00 0.00 C HETATM 105 CB MK8 A 6 3.245 -2.212 -0.012 1.00 0.00 C HETATM 106 CD MK8 A 6 3.604 -3.752 1.970 1.00 0.00 C HETATM 107 CE MK8 A 6 4.460 -4.045 3.240 1.00 0.00 C HETATM 108 CG MK8 A 6 3.368 -2.298 1.529 1.00 0.00 C HETATM 109 CB1 MK8 A 6 4.173 0.038 -0.730 1.00 0.00 C HETATM 0 HB1B MK8 A 6 4.954 -0.496 -1.272 1.00 0.00 H new HETATM 0 HB1A MK8 A 6 3.949 0.973 -1.243 1.00 0.00 H new HETATM 0 HNA MK8 A 6 1.982 0.177 1.055 1.00 0.00 H new HETATM 0 HGA MK8 A 6 4.191 -1.670 1.870 1.00 0.00 H new HETATM 0 HG MK8 A 6 2.460 -1.913 1.994 1.00 0.00 H new HETATM 0 HEB MK8 A 6 5.464 -3.642 3.103 1.00 0.00 H new HETATM 0 HDA MK8 A 6 4.071 -4.274 1.135 1.00 0.00 H new HETATM 0 HD MK8 A 6 2.626 -4.208 2.124 1.00 0.00 H new HETATM 0 HBA MK8 A 6 2.483 -2.927 -0.322 1.00 0.00 H new HETATM 0 HB1 MK8 A 6 4.516 0.253 0.282 1.00 0.00 H new HETATM 0 HB MK8 A 6 4.190 -2.550 -0.437 1.00 0.00 H new ATOM 121 N LEU A 7 0.985 -1.174 -2.221 1.00 0.00 N ATOM 122 CA LEU A 7 0.247 -1.496 -3.464 1.00 0.00 C ATOM 123 C LEU A 7 0.117 -0.274 -4.374 1.00 0.00 C ATOM 124 O LEU A 7 0.252 -0.410 -5.599 1.00 0.00 O ATOM 125 CB LEU A 7 -1.184 -2.030 -3.115 1.00 0.00 C ATOM 126 CG LEU A 7 -1.835 -3.216 -3.925 1.00 0.00 C ATOM 127 CD1 LEU A 7 -1.991 -2.976 -5.441 1.00 0.00 C ATOM 128 CD2 LEU A 7 -1.131 -4.545 -3.657 1.00 0.00 C ATOM 0 H LEU A 7 0.371 -0.947 -1.439 1.00 0.00 H new ATOM 0 HA LEU A 7 0.814 -2.262 -3.993 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -1.164 -2.333 -2.068 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -1.866 -1.183 -3.188 1.00 0.00 H new ATOM 0 HG LEU A 7 -2.853 -3.266 -3.538 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -2.448 -3.851 -5.903 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -2.625 -2.105 -5.608 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -1.011 -2.802 -5.885 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -1.612 -5.334 -4.235 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -0.084 -4.467 -3.949 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -1.195 -4.783 -2.595 1.00 0.00 H new ATOM 140 N LEU A 8 -0.169 0.912 -3.740 1.00 0.00 N ATOM 141 CA LEU A 8 -0.365 2.216 -4.439 1.00 0.00 C ATOM 142 C LEU A 8 0.958 2.842 -4.884 1.00 0.00 C ATOM 143 O LEU A 8 1.008 3.464 -5.963 1.00 0.00 O ATOM 144 CB LEU A 8 -1.121 3.219 -3.527 1.00 0.00 C ATOM 145 CG LEU A 8 -2.405 2.708 -2.825 1.00 0.00 C ATOM 146 CD1 LEU A 8 -2.736 3.609 -1.663 1.00 0.00 C ATOM 147 CD2 LEU A 8 -3.610 2.651 -3.758 1.00 0.00 C ATOM 0 H LEU A 8 -0.269 0.982 -2.727 1.00 0.00 H new ATOM 0 HA LEU A 8 -0.957 2.005 -5.329 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -0.430 3.564 -2.758 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -1.388 4.088 -4.129 1.00 0.00 H new ATOM 0 HG LEU A 8 -2.198 1.692 -2.490 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -3.639 3.249 -1.170 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -1.909 3.606 -0.953 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -2.900 4.624 -2.025 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -4.478 2.286 -3.209 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -3.818 3.649 -4.145 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -3.396 1.978 -4.588 1.00 0.00 H new ATOM 159 N GLN A 9 2.007 2.670 -4.015 1.00 0.00 N ATOM 160 CA GLN A 9 3.369 3.205 -4.230 1.00 0.00 C ATOM 161 C GLN A 9 4.101 2.402 -5.302 1.00 0.00 C ATOM 162 O GLN A 9 4.903 2.979 -6.060 1.00 0.00 O ATOM 163 CB GLN A 9 4.163 3.161 -2.913 1.00 0.00 C ATOM 164 CG GLN A 9 3.543 3.968 -1.774 1.00 0.00 C ATOM 165 CD GLN A 9 3.659 5.470 -1.964 1.00 0.00 C ATOM 166 OE1 GLN A 9 3.157 6.023 -2.941 1.00 0.00 O ATOM 167 NE2 GLN A 9 4.317 6.132 -1.026 1.00 0.00 N ATOM 0 H GLN A 9 1.916 2.150 -3.142 1.00 0.00 H new ATOM 0 HA GLN A 9 3.285 4.238 -4.567 1.00 0.00 H new ATOM 0 HB2 GLN A 9 4.259 2.123 -2.596 1.00 0.00 H new ATOM 0 HB3 GLN A 9 5.171 3.532 -3.098 1.00 0.00 H new ATOM 0 HG2 GLN A 9 2.490 3.702 -1.681 1.00 0.00 H new ATOM 0 HG3 GLN A 9 4.026 3.690 -0.837 1.00 0.00 H new ATOM 0 HE21 GLN A 9 4.717 5.630 -0.233 1.00 0.00 H new ATOM 0 HE22 GLN A 9 4.424 7.144 -1.096 1.00 0.00 H new ATOM 176 N ASP A 10 3.790 1.056 -5.337 1.00 0.00 N ATOM 177 CA ASP A 10 4.378 0.099 -6.308 1.00 0.00 C ATOM 178 C ASP A 10 3.855 0.391 -7.711 1.00 0.00 C ATOM 179 O ASP A 10 4.632 0.390 -8.691 1.00 0.00 O ATOM 180 CB ASP A 10 4.039 -1.345 -5.922 1.00 0.00 C ATOM 181 CG ASP A 10 4.857 -2.361 -6.692 1.00 0.00 C ATOM 182 OD1 ASP A 10 4.732 -2.408 -7.929 1.00 0.00 O ATOM 183 OD2 ASP A 10 5.630 -3.104 -6.051 1.00 0.00 O ATOM 0 H ASP A 10 3.129 0.624 -4.692 1.00 0.00 H new ATOM 0 HA ASP A 10 5.461 0.219 -6.292 1.00 0.00 H new ATOM 0 HB2 ASP A 10 4.209 -1.481 -4.854 1.00 0.00 H new ATOM 0 HB3 ASP A 10 2.979 -1.526 -6.102 1.00 0.00 H new ATOM 188 N SER A 11 2.500 0.635 -7.763 1.00 0.00 N ATOM 189 CA SER A 11 1.766 0.936 -9.002 1.00 0.00 C ATOM 190 C SER A 11 2.253 2.248 -9.634 1.00 0.00 C ATOM 191 O SER A 11 2.044 2.496 -10.823 1.00 0.00 O ATOM 192 CB SER A 11 0.266 1.019 -8.729 1.00 0.00 C ATOM 193 OG SER A 11 -0.264 -0.223 -8.276 1.00 0.00 O ATOM 0 H SER A 11 1.905 0.623 -6.934 1.00 0.00 H new ATOM 0 HA SER A 11 1.958 0.125 -9.704 1.00 0.00 H new ATOM 0 HB2 SER A 11 0.076 1.789 -7.981 1.00 0.00 H new ATOM 0 HB3 SER A 11 -0.252 1.324 -9.639 1.00 0.00 H new ATOM 0 HG SER A 11 -0.107 -0.314 -7.313 1.00 0.00 H new HETATM 199 N NH2 A 12 2.749 3.155 -8.805 1.00 0.00 N TER 202 NH2 A 12