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 HEA : 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 HEB : 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 : no HD1:sc= 0.0525 K(o=0.052,f=-0.77) USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 9 GLN : amide:sc=-0.00821 X(o=-0.0082,f=-0.13) USER MOD Single : A 11 SER OG : rot 115:sc= 1.22 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -3.290 -2.872 7.516 1.00 0.00 C HETATM 2 O ACE A 0 -3.905 -3.617 6.728 1.00 0.00 O HETATM 3 CH3 ACE A 0 -2.947 -3.388 8.894 1.00 0.00 C HETATM 0 H1 ACE A 0 -1.865 -3.376 9.028 1.00 0.00 H new HETATM 0 H2 ACE A 0 -3.413 -2.753 9.647 1.00 0.00 H new HETATM 0 H3 ACE A 0 -3.315 -4.408 9.002 1.00 0.00 H new ATOM 7 N HIS A 1 -2.895 -1.579 7.246 1.00 0.00 N ATOM 8 CA HIS A 1 -3.138 -0.885 5.966 1.00 0.00 C ATOM 9 C HIS A 1 -1.843 -0.675 5.165 1.00 0.00 C ATOM 10 O HIS A 1 -1.906 -0.187 4.034 1.00 0.00 O ATOM 11 CB HIS A 1 -3.881 0.453 6.203 1.00 0.00 C ATOM 12 CG HIS A 1 -3.216 1.430 7.139 1.00 0.00 C ATOM 13 ND1 HIS A 1 -3.122 1.237 8.501 1.00 0.00 N ATOM 14 CD2 HIS A 1 -2.611 2.607 6.884 1.00 0.00 C ATOM 15 CE1 HIS A 1 -2.489 2.260 9.042 1.00 0.00 C ATOM 16 NE2 HIS A 1 -2.167 3.106 8.083 1.00 0.00 N ATOM 0 H HIS A 1 -2.398 -1.003 7.926 1.00 0.00 H new ATOM 0 HA HIS A 1 -3.777 -1.528 5.361 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -4.019 0.943 5.239 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -4.874 0.229 6.592 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -2.497 3.071 5.916 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -2.271 2.384 10.093 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -1.669 3.987 8.211 1.00 0.00 H new HETATM 25 C MK8 A 2 0.699 -1.442 3.669 1.00 0.00 C HETATM 26 N MK8 A 2 -0.646 -1.033 5.787 1.00 0.00 N HETATM 27 O MK8 A 2 1.386 -0.947 2.742 1.00 0.00 O HETATM 28 CA MK8 A 2 0.722 -0.873 5.165 1.00 0.00 C HETATM 29 CB MK8 A 2 1.804 -1.571 6.092 1.00 0.00 C HETATM 30 CD MK8 A 2 2.920 -3.442 4.827 1.00 0.00 C HETATM 31 CE MK8 A 2 2.549 -4.637 3.897 1.00 0.00 C HETATM 32 CG MK8 A 2 2.030 -3.104 6.021 1.00 0.00 C HETATM 33 CB1 MK8 A 2 1.085 0.632 5.198 1.00 0.00 C HETATM 0 HB1B MK8 A 2 2.072 0.778 4.760 1.00 0.00 H new HETATM 0 HB1A MK8 A 2 0.348 1.197 4.627 1.00 0.00 H new HETATM 0 HNA MK8 A 2 -0.811 -0.721 6.744 1.00 0.00 H new HETATM 0 HGA MK8 A 2 2.494 -3.455 6.943 1.00 0.00 H new HETATM 0 HG MK8 A 2 1.073 -3.618 5.930 1.00 0.00 H new HETATM 0 HEB MK8 A 2 2.526 -5.558 4.480 1.00 0.00 H new HETATM 0 HDA MK8 A 2 3.923 -3.629 5.212 1.00 0.00 H new HETATM 0 HD MK8 A 2 2.979 -2.550 4.203 1.00 0.00 H new HETATM 0 HBA MK8 A 2 2.762 -1.095 5.883 1.00 0.00 H new HETATM 0 HB1 MK8 A 2 1.091 0.982 6.230 1.00 0.00 H new HETATM 0 HB MK8 A 2 1.547 -1.331 7.124 1.00 0.00 H new ATOM 45 N ILE A 3 -0.107 -2.547 3.536 1.00 0.00 N ATOM 46 CA ILE A 3 -0.298 -3.318 2.277 1.00 0.00 C ATOM 47 C ILE A 3 -0.941 -2.412 1.231 1.00 0.00 C ATOM 48 O ILE A 3 -0.504 -2.391 0.068 1.00 0.00 O ATOM 49 CB ILE A 3 -1.216 -4.609 2.425 1.00 0.00 C ATOM 50 CG1 ILE A 3 -1.077 -5.363 3.776 1.00 0.00 C ATOM 51 CG2 ILE A 3 -0.919 -5.603 1.300 1.00 0.00 C ATOM 52 CD1 ILE A 3 -1.810 -4.714 4.930 1.00 0.00 C ATOM 0 H ILE A 3 -0.645 -2.924 4.316 1.00 0.00 H new ATOM 0 HA ILE A 3 0.695 -3.661 1.988 1.00 0.00 H new ATOM 0 HB ILE A 3 -2.235 -4.226 2.376 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -1.449 -6.380 3.651 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -0.020 -5.439 4.029 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -1.554 -6.482 1.414 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -1.119 -5.133 0.337 1.00 0.00 H new ATOM 0 HG23 ILE A 3 0.128 -5.904 1.347 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -1.661 -5.304 5.834 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -1.424 -3.707 5.086 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -2.875 -4.663 4.702 1.00 0.00 H new ATOM 64 N LEU A 4 -2.009 -1.679 1.696 1.00 0.00 N ATOM 65 CA LEU A 4 -2.805 -0.736 0.878 1.00 0.00 C ATOM 66 C LEU A 4 -1.888 0.283 0.188 1.00 0.00 C ATOM 67 O LEU A 4 -2.073 0.566 -1.008 1.00 0.00 O ATOM 68 CB LEU A 4 -3.846 -0.050 1.809 1.00 0.00 C ATOM 69 CG LEU A 4 -4.863 0.938 1.189 1.00 0.00 C ATOM 70 CD1 LEU A 4 -6.077 1.065 2.093 1.00 0.00 C ATOM 71 CD2 LEU A 4 -4.229 2.309 1.004 1.00 0.00 C ATOM 0 H LEU A 4 -2.332 -1.738 2.662 1.00 0.00 H new ATOM 0 HA LEU A 4 -3.332 -1.265 0.085 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -4.412 -0.837 2.308 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -3.295 0.485 2.582 1.00 0.00 H new ATOM 0 HG LEU A 4 -5.169 0.553 0.216 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -6.789 1.762 1.651 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -6.549 0.089 2.208 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -5.766 1.435 3.070 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -4.958 2.991 0.567 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -3.906 2.694 1.971 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -3.368 2.225 0.341 1.00 0.00 H new ATOM 83 N HIS A 5 -0.904 0.806 0.989 1.00 0.00 N ATOM 84 CA HIS A 5 0.091 1.801 0.552 1.00 0.00 C ATOM 85 C HIS A 5 1.161 1.203 -0.372 1.00 0.00 C ATOM 86 O HIS A 5 1.286 1.668 -1.517 1.00 0.00 O ATOM 87 CB HIS A 5 0.720 2.457 1.767 1.00 0.00 C ATOM 88 CG HIS A 5 0.129 3.794 2.094 1.00 0.00 C ATOM 89 ND1 HIS A 5 0.400 4.928 1.366 1.00 0.00 N ATOM 90 CD2 HIS A 5 -0.748 4.169 3.060 1.00 0.00 C ATOM 91 CE1 HIS A 5 -0.278 5.944 1.866 1.00 0.00 C ATOM 92 NE2 HIS A 5 -0.986 5.509 2.895 1.00 0.00 N ATOM 0 H HIS A 5 -0.793 0.534 1.966 1.00 0.00 H new ATOM 0 HA HIS A 5 -0.429 2.555 -0.039 1.00 0.00 H new ATOM 0 HB2 HIS A 5 0.605 1.797 2.627 1.00 0.00 H new ATOM 0 HB3 HIS A 5 1.790 2.573 1.595 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -1.178 3.531 3.817 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -0.258 6.959 1.497 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -1.607 6.077 3.471 1.00 0.00 H new HETATM 101 C MK8 A 6 2.465 -1.093 -2.025 1.00 0.00 C HETATM 102 N MK8 A 6 1.939 0.145 0.112 1.00 0.00 N HETATM 103 O MK8 A 6 3.239 -1.572 -2.872 1.00 0.00 O HETATM 104 CA MK8 A 6 3.024 -0.552 -0.680 1.00 0.00 C HETATM 105 CB MK8 A 6 3.635 -1.713 0.126 1.00 0.00 C HETATM 106 CD MK8 A 6 3.483 -3.730 1.574 1.00 0.00 C HETATM 107 CE MK8 A 6 2.784 -4.756 2.522 1.00 0.00 C HETATM 108 CG MK8 A 6 2.674 -2.723 0.753 1.00 0.00 C HETATM 109 CB1 MK8 A 6 4.201 0.424 -0.931 1.00 0.00 C HETATM 0 HB1B MK8 A 6 4.999 -0.097 -1.461 1.00 0.00 H new HETATM 0 HB1A MK8 A 6 3.855 1.265 -1.532 1.00 0.00 H new HETATM 0 HNA MK8 A 6 2.154 0.554 1.021 1.00 0.00 H new HETATM 0 HGA MK8 A 6 1.951 -2.212 1.389 1.00 0.00 H new HETATM 0 HG MK8 A 6 2.108 -3.237 -0.023 1.00 0.00 H new HETATM 0 HEA MK8 A 6 2.114 -5.390 1.941 1.00 0.00 H new HETATM 0 HDA MK8 A 6 4.178 -3.155 2.186 1.00 0.00 H new HETATM 0 HD MK8 A 6 4.081 -4.307 0.869 1.00 0.00 H new HETATM 0 HBA MK8 A 6 4.313 -2.258 -0.531 1.00 0.00 H new HETATM 0 HB1 MK8 A 6 4.578 0.792 0.023 1.00 0.00 H new HETATM 0 HB MK8 A 6 4.241 -1.285 0.925 1.00 0.00 H new ATOM 121 N LEU A 7 1.094 -0.991 -2.182 1.00 0.00 N ATOM 122 CA LEU A 7 0.353 -1.421 -3.386 1.00 0.00 C ATOM 123 C LEU A 7 0.203 -0.250 -4.366 1.00 0.00 C ATOM 124 O LEU A 7 0.326 -0.455 -5.586 1.00 0.00 O ATOM 125 CB LEU A 7 -1.047 -1.959 -2.999 1.00 0.00 C ATOM 126 CG LEU A 7 -1.820 -2.726 -4.103 1.00 0.00 C ATOM 127 CD1 LEU A 7 -1.379 -4.189 -4.197 1.00 0.00 C ATOM 128 CD2 LEU A 7 -3.315 -2.629 -3.864 1.00 0.00 C ATOM 0 H LEU A 7 0.488 -0.602 -1.459 1.00 0.00 H new ATOM 0 HA LEU A 7 0.918 -2.219 -3.867 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -0.934 -2.620 -2.140 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -1.659 -1.117 -2.675 1.00 0.00 H new ATOM 0 HG LEU A 7 -1.585 -2.257 -5.058 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -1.945 -4.690 -4.982 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -0.315 -4.234 -4.431 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -1.562 -4.686 -3.244 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -3.845 -3.172 -4.647 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -3.557 -3.063 -2.894 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -3.619 -1.582 -3.879 1.00 0.00 H new ATOM 140 N LEU A 8 -0.088 0.971 -3.788 1.00 0.00 N ATOM 141 CA LEU A 8 -0.307 2.217 -4.538 1.00 0.00 C ATOM 142 C LEU A 8 0.978 2.855 -5.038 1.00 0.00 C ATOM 143 O LEU A 8 1.001 3.331 -6.194 1.00 0.00 O ATOM 144 CB LEU A 8 -1.069 3.230 -3.621 1.00 0.00 C ATOM 145 CG LEU A 8 -2.641 3.297 -3.608 1.00 0.00 C ATOM 146 CD1 LEU A 8 -3.208 3.860 -4.909 1.00 0.00 C ATOM 147 CD2 LEU A 8 -3.372 1.986 -3.252 1.00 0.00 C ATOM 0 H LEU A 8 -0.172 1.093 -2.779 1.00 0.00 H new ATOM 0 HA LEU A 8 -0.892 1.963 -5.422 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -0.751 3.034 -2.597 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -0.710 4.226 -3.881 1.00 0.00 H new ATOM 0 HG LEU A 8 -2.842 3.982 -2.784 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -4.296 3.886 -4.851 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -2.829 4.870 -5.064 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -2.904 3.226 -5.742 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -4.449 2.152 -3.274 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -3.109 1.215 -3.976 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -3.075 1.664 -2.254 1.00 0.00 H new ATOM 159 N GLN A 9 2.019 2.873 -4.135 1.00 0.00 N ATOM 160 CA GLN A 9 3.339 3.474 -4.429 1.00 0.00 C ATOM 161 C GLN A 9 4.134 2.619 -5.386 1.00 0.00 C ATOM 162 O GLN A 9 4.917 3.174 -6.177 1.00 0.00 O ATOM 163 CB GLN A 9 4.129 3.710 -3.147 1.00 0.00 C ATOM 164 CG GLN A 9 3.459 4.700 -2.210 1.00 0.00 C ATOM 165 CD GLN A 9 4.455 5.476 -1.368 1.00 0.00 C ATOM 166 OE1 GLN A 9 5.379 6.093 -1.889 1.00 0.00 O ATOM 167 NE2 GLN A 9 4.255 5.467 -0.058 1.00 0.00 N ATOM 0 H GLN A 9 1.952 2.472 -3.199 1.00 0.00 H new ATOM 0 HA GLN A 9 3.159 4.437 -4.907 1.00 0.00 H new ATOM 0 HB2 GLN A 9 4.262 2.760 -2.629 1.00 0.00 H new ATOM 0 HB3 GLN A 9 5.124 4.076 -3.402 1.00 0.00 H new ATOM 0 HG2 GLN A 9 2.861 5.399 -2.794 1.00 0.00 H new ATOM 0 HG3 GLN A 9 2.773 4.165 -1.553 1.00 0.00 H new ATOM 0 HE21 GLN A 9 3.475 4.941 0.335 1.00 0.00 H new ATOM 0 HE22 GLN A 9 4.882 5.986 0.557 1.00 0.00 H new ATOM 176 N ASP A 10 3.898 1.265 -5.307 1.00 0.00 N ATOM 177 CA ASP A 10 4.557 0.264 -6.163 1.00 0.00 C ATOM 178 C ASP A 10 4.022 0.375 -7.583 1.00 0.00 C ATOM 179 O ASP A 10 4.805 0.467 -8.549 1.00 0.00 O ATOM 180 CB ASP A 10 4.314 -1.132 -5.598 1.00 0.00 C ATOM 181 CG ASP A 10 5.152 -2.205 -6.264 1.00 0.00 C ATOM 182 OD1 ASP A 10 6.396 -2.124 -6.189 1.00 0.00 O ATOM 183 OD2 ASP A 10 4.559 -3.133 -6.850 1.00 0.00 O ATOM 0 H ASP A 10 3.242 0.857 -4.641 1.00 0.00 H new ATOM 0 HA ASP A 10 5.631 0.446 -6.184 1.00 0.00 H new ATOM 0 HB2 ASP A 10 4.528 -1.126 -4.529 1.00 0.00 H new ATOM 0 HB3 ASP A 10 3.259 -1.383 -5.711 1.00 0.00 H new ATOM 188 N SER A 11 2.649 0.357 -7.668 1.00 0.00 N ATOM 189 CA SER A 11 1.885 0.448 -8.930 1.00 0.00 C ATOM 190 C SER A 11 2.233 1.704 -9.717 1.00 0.00 C ATOM 191 O SER A 11 1.930 1.789 -10.906 1.00 0.00 O ATOM 192 CB SER A 11 0.381 0.422 -8.639 1.00 0.00 C ATOM 193 OG SER A 11 0.007 -0.832 -8.113 1.00 0.00 O ATOM 0 H SER A 11 2.051 0.278 -6.845 1.00 0.00 H new ATOM 0 HA SER A 11 2.158 -0.414 -9.539 1.00 0.00 H new ATOM 0 HB2 SER A 11 0.127 1.211 -7.932 1.00 0.00 H new ATOM 0 HB3 SER A 11 -0.177 0.622 -9.554 1.00 0.00 H new ATOM 0 HG SER A 11 -0.296 -0.721 -7.188 1.00 0.00 H new HETATM 199 N NH2 A 12 2.627 2.749 -9.015 1.00 0.00 N TER 202 NH2 A 12