USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=3 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 HNA : A 7 MK8 N : A 6 GLN C :(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 HE2:sc= 0.19 K(o=0.19,f=-1.7) USER MOD Single : A 2 LYS NZ :NH3+ -172:sc=-0.00335 (180deg=-0.0843) USER MOD Single : A 5 HIS : no HD1:sc= -0.0533 X(o=-0.053,f=-0.53) USER MOD Single : A 6 GLN : amide:sc= 0 K(o=0,f=-3.1!) USER MOD Single : A 9 GLN : amide:sc= -0.787 K(o=-0.79,f=-3.9!) USER MOD Single : A 11 SER OG : rot 115:sc= 1.23 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 5.080 5.366 3.451 1.00 0.00 C HETATM 2 O ACE A 0 4.040 4.833 3.883 1.00 0.00 O HETATM 3 CH3 ACE A 0 6.368 5.231 4.238 1.00 0.00 C HETATM 0 H1 ACE A 0 7.119 4.733 3.625 1.00 0.00 H new HETATM 0 H2 ACE A 0 6.728 6.221 4.519 1.00 0.00 H new HETATM 0 H3 ACE A 0 6.185 4.642 5.137 1.00 0.00 H new ATOM 7 N HIS A 1 5.175 6.101 2.288 1.00 0.00 N ATOM 8 CA HIS A 1 4.044 6.365 1.377 1.00 0.00 C ATOM 9 C HIS A 1 3.723 5.129 0.521 1.00 0.00 C ATOM 10 O HIS A 1 2.555 4.941 0.136 1.00 0.00 O ATOM 11 CB HIS A 1 4.361 7.575 0.479 1.00 0.00 C ATOM 12 CG HIS A 1 3.150 8.221 -0.135 1.00 0.00 C ATOM 13 ND1 HIS A 1 2.259 7.537 -0.936 1.00 0.00 N ATOM 14 CD2 HIS A 1 2.686 9.492 -0.062 1.00 0.00 C ATOM 15 CE1 HIS A 1 1.302 8.359 -1.328 1.00 0.00 C ATOM 16 NE2 HIS A 1 1.537 9.551 -0.811 1.00 0.00 N ATOM 0 H HIS A 1 6.050 6.520 1.973 1.00 0.00 H new ATOM 0 HA HIS A 1 3.164 6.592 1.979 1.00 0.00 H new ATOM 0 HB2 HIS A 1 4.897 8.320 1.068 1.00 0.00 H new ATOM 0 HB3 HIS A 1 5.032 7.256 -0.318 1.00 0.00 H new ATOM 0 HD1 HIS A 1 2.328 6.551 -1.186 1.00 0.00 H new ATOM 0 HD2 HIS A 1 3.137 10.308 0.484 1.00 0.00 H new ATOM 0 HE1 HIS A 1 0.468 8.100 -1.964 1.00 0.00 H new ATOM 25 N LYS A 2 4.797 4.309 0.231 1.00 0.00 N ATOM 26 CA LYS A 2 4.703 3.073 -0.593 1.00 0.00 C ATOM 27 C LYS A 2 3.955 1.939 0.122 1.00 0.00 C ATOM 28 O LYS A 2 3.192 1.194 -0.523 1.00 0.00 O ATOM 29 CB LYS A 2 6.094 2.571 -1.026 1.00 0.00 C ATOM 30 CG LYS A 2 6.819 3.480 -2.014 1.00 0.00 C ATOM 31 CD LYS A 2 8.205 2.941 -2.347 1.00 0.00 C ATOM 32 CE LYS A 2 8.970 3.865 -3.290 1.00 0.00 C ATOM 33 NZ LYS A 2 8.278 4.038 -4.599 1.00 0.00 N ATOM 0 H LYS A 2 5.741 4.498 0.567 1.00 0.00 H new ATOM 0 HA LYS A 2 4.130 3.353 -1.477 1.00 0.00 H new ATOM 0 HB2 LYS A 2 6.715 2.453 -0.138 1.00 0.00 H new ATOM 0 HB3 LYS A 2 5.986 1.583 -1.474 1.00 0.00 H new ATOM 0 HG2 LYS A 2 6.232 3.569 -2.928 1.00 0.00 H new ATOM 0 HG3 LYS A 2 6.907 4.481 -1.593 1.00 0.00 H new ATOM 0 HD2 LYS A 2 8.774 2.812 -1.426 1.00 0.00 H new ATOM 0 HD3 LYS A 2 8.110 1.956 -2.804 1.00 0.00 H new ATOM 0 HE2 LYS A 2 9.096 4.839 -2.817 1.00 0.00 H new ATOM 0 HE3 LYS A 2 9.968 3.461 -3.460 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 8.896 4.560 -5.252 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 8.059 3.105 -5.002 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 7.396 4.570 -4.458 1.00 0.00 H new HETATM 47 C MK8 A 3 2.001 0.652 2.065 1.00 0.00 C HETATM 48 N MK8 A 3 4.193 1.783 1.492 1.00 0.00 N HETATM 49 O MK8 A 3 1.455 -0.339 1.531 1.00 0.00 O HETATM 50 CA MK8 A 3 3.572 0.706 2.353 1.00 0.00 C HETATM 51 CB MK8 A 3 3.857 1.057 3.881 1.00 0.00 C HETATM 52 CD MK8 A 3 1.689 0.496 5.230 1.00 0.00 C HETATM 53 CE MK8 A 3 0.896 -0.321 6.296 1.00 0.00 C HETATM 54 CG MK8 A 3 3.180 0.204 5.022 1.00 0.00 C HETATM 55 CB1 MK8 A 3 4.334 -0.621 2.007 1.00 0.00 C HETATM 0 HB1B MK8 A 3 3.928 -1.439 2.601 1.00 0.00 H new HETATM 0 HB1A MK8 A 3 4.211 -0.846 0.948 1.00 0.00 H new HETATM 0 HNA MK8 A 3 5.196 1.961 1.543 1.00 0.00 H new HETATM 0 HGA MK8 A 3 3.302 -0.854 4.789 1.00 0.00 H new HETATM 0 HG MK8 A 3 3.708 0.387 5.958 1.00 0.00 H new HETATM 0 HEA MK8 A 3 1.342 -0.167 7.278 1.00 0.00 H new HETATM 0 HDA MK8 A 3 1.190 0.356 4.271 1.00 0.00 H new HETATM 0 HD MK8 A 3 1.594 1.551 5.487 1.00 0.00 H new HETATM 0 HBA MK8 A 3 4.935 1.003 4.031 1.00 0.00 H new HETATM 0 HB1 MK8 A 3 5.394 -0.501 2.231 1.00 0.00 H new HETATM 0 HB MK8 A 3 3.565 2.096 4.036 1.00 0.00 H new ATOM 67 N LEU A 4 1.294 1.771 2.506 1.00 0.00 N ATOM 68 CA LEU A 4 -0.177 1.939 2.409 1.00 0.00 C ATOM 69 C LEU A 4 -0.721 1.647 1.009 1.00 0.00 C ATOM 70 O LEU A 4 -1.946 1.443 0.879 1.00 0.00 O ATOM 71 CB LEU A 4 -0.610 3.346 2.883 1.00 0.00 C ATOM 72 CG LEU A 4 -2.121 3.555 3.194 1.00 0.00 C ATOM 73 CD1 LEU A 4 -2.524 2.973 4.556 1.00 0.00 C ATOM 74 CD2 LEU A 4 -2.465 5.035 3.146 1.00 0.00 C ATOM 0 H LEU A 4 1.756 2.571 2.937 1.00 0.00 H new ATOM 0 HA LEU A 4 -0.614 1.195 3.076 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -0.043 3.590 3.781 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -0.319 4.065 2.117 1.00 0.00 H new ATOM 0 HG LEU A 4 -2.683 3.019 2.429 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -3.587 3.145 4.725 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -2.323 1.902 4.568 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -1.948 3.459 5.344 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -3.524 5.170 3.365 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -1.871 5.571 3.886 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -2.247 5.427 2.153 1.00 0.00 H new ATOM 86 N HIS A 5 0.206 1.616 -0.018 1.00 0.00 N ATOM 87 CA HIS A 5 -0.141 1.331 -1.431 1.00 0.00 C ATOM 88 C HIS A 5 -0.323 -0.183 -1.611 1.00 0.00 C ATOM 89 O HIS A 5 -1.315 -0.614 -2.225 1.00 0.00 O ATOM 90 CB HIS A 5 0.928 1.908 -2.381 1.00 0.00 C ATOM 91 CG HIS A 5 0.502 1.999 -3.823 1.00 0.00 C ATOM 92 ND1 HIS A 5 0.119 0.902 -4.567 1.00 0.00 N ATOM 93 CD2 HIS A 5 0.405 3.067 -4.657 1.00 0.00 C ATOM 94 CE1 HIS A 5 -0.193 1.290 -5.793 1.00 0.00 C ATOM 95 NE2 HIS A 5 -0.029 2.596 -5.871 1.00 0.00 N ATOM 0 H HIS A 5 1.201 1.789 0.128 1.00 0.00 H new ATOM 0 HA HIS A 5 -1.082 1.819 -1.687 1.00 0.00 H new ATOM 0 HB2 HIS A 5 1.204 2.904 -2.034 1.00 0.00 H new ATOM 0 HB3 HIS A 5 1.823 1.289 -2.319 1.00 0.00 H new ATOM 0 HD2 HIS A 5 0.628 4.095 -4.411 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -0.526 0.646 -6.594 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -0.198 3.165 -6.701 1.00 0.00 H new ATOM 104 N GLN A 6 0.655 -0.964 -1.033 1.00 0.00 N ATOM 105 CA GLN A 6 0.663 -2.451 -1.061 1.00 0.00 C ATOM 106 C GLN A 6 -0.545 -3.037 -0.311 1.00 0.00 C ATOM 107 O GLN A 6 -1.118 -4.045 -0.745 1.00 0.00 O ATOM 108 CB GLN A 6 1.953 -3.012 -0.424 1.00 0.00 C ATOM 109 CG GLN A 6 3.141 -3.150 -1.372 1.00 0.00 C ATOM 110 CD GLN A 6 4.345 -3.791 -0.704 1.00 0.00 C ATOM 111 OE1 GLN A 6 4.860 -3.279 0.289 1.00 0.00 O ATOM 112 NE2 GLN A 6 4.810 -4.909 -1.252 1.00 0.00 N ATOM 0 H GLN A 6 1.454 -0.568 -0.538 1.00 0.00 H new ATOM 0 HA GLN A 6 0.612 -2.743 -2.110 1.00 0.00 H new ATOM 0 HB2 GLN A 6 2.242 -2.363 0.403 1.00 0.00 H new ATOM 0 HB3 GLN A 6 1.733 -3.991 0.001 1.00 0.00 H new ATOM 0 HG2 GLN A 6 2.846 -3.748 -2.234 1.00 0.00 H new ATOM 0 HG3 GLN A 6 3.419 -2.165 -1.747 1.00 0.00 H new ATOM 0 HE21 GLN A 6 4.354 -5.301 -2.076 1.00 0.00 H new ATOM 0 HE22 GLN A 6 5.623 -5.375 -0.849 1.00 0.00 H new HETATM 121 C MK8 A 7 -3.360 -2.772 0.929 1.00 0.00 C HETATM 122 N MK8 A 7 -0.903 -2.380 0.848 1.00 0.00 N HETATM 123 O MK8 A 7 -4.331 -3.528 1.213 1.00 0.00 O HETATM 124 CA MK8 A 7 -2.026 -2.774 1.759 1.00 0.00 C HETATM 125 CB MK8 A 7 -2.197 -1.696 2.889 1.00 0.00 C HETATM 126 CD MK8 A 7 -0.416 -2.013 4.707 1.00 0.00 C HETATM 127 CE MK8 A 7 0.013 -1.371 6.072 1.00 0.00 C HETATM 128 CG MK8 A 7 -0.923 -1.121 3.577 1.00 0.00 C HETATM 129 CB1 MK8 A 7 -1.739 -4.150 2.438 1.00 0.00 C HETATM 0 HB1B MK8 A 7 -2.554 -4.397 3.118 1.00 0.00 H new HETATM 0 HB1A MK8 A 7 -1.657 -4.923 1.674 1.00 0.00 H new HETATM 0 HGA MK8 A 7 -0.136 -1.000 2.833 1.00 0.00 H new HETATM 0 HG MK8 A 7 -1.144 -0.129 3.972 1.00 0.00 H new HETATM 0 HE MK8 A 7 0.345 -2.154 6.754 1.00 0.00 H new HETATM 0 HDA MK8 A 7 0.441 -2.567 4.324 1.00 0.00 H new HETATM 0 HD MK8 A 7 -1.197 -2.742 4.922 1.00 0.00 H new HETATM 0 HBA MK8 A 7 -2.750 -0.858 2.465 1.00 0.00 H new HETATM 0 HB1 MK8 A 7 -0.805 -4.092 2.997 1.00 0.00 H new HETATM 0 HB MK8 A 7 -2.825 -2.130 3.667 1.00 0.00 H new ATOM 141 N LEU A 8 -3.392 -1.824 -0.074 1.00 0.00 N ATOM 142 CA LEU A 8 -4.554 -1.571 -0.965 1.00 0.00 C ATOM 143 C LEU A 8 -4.913 -2.756 -1.874 1.00 0.00 C ATOM 144 O LEU A 8 -6.117 -2.992 -2.100 1.00 0.00 O ATOM 145 CB LEU A 8 -4.301 -0.297 -1.846 1.00 0.00 C ATOM 146 CG LEU A 8 -5.511 0.601 -2.340 1.00 0.00 C ATOM 147 CD1 LEU A 8 -6.559 -0.132 -3.205 1.00 0.00 C ATOM 148 CD2 LEU A 8 -6.195 1.335 -1.180 1.00 0.00 C ATOM 0 H LEU A 8 -2.598 -1.217 -0.276 1.00 0.00 H new ATOM 0 HA LEU A 8 -5.405 -1.415 -0.301 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -3.628 0.352 -1.285 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -3.761 -0.624 -2.735 1.00 0.00 H new ATOM 0 HG LEU A 8 -5.041 1.331 -2.999 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -7.345 0.566 -3.493 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -6.079 -0.528 -4.100 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -6.993 -0.952 -2.633 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -7.017 1.938 -1.565 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -6.582 0.607 -0.466 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -5.473 1.982 -0.683 1.00 0.00 H new ATOM 160 N GLN A 9 -3.851 -3.457 -2.423 1.00 0.00 N ATOM 161 CA GLN A 9 -4.010 -4.595 -3.370 1.00 0.00 C ATOM 162 C GLN A 9 -4.318 -5.931 -2.690 1.00 0.00 C ATOM 163 O GLN A 9 -5.144 -6.695 -3.232 1.00 0.00 O ATOM 164 CB GLN A 9 -2.770 -4.736 -4.274 1.00 0.00 C ATOM 165 CG GLN A 9 -2.651 -3.662 -5.360 1.00 0.00 C ATOM 166 CD GLN A 9 -3.710 -3.770 -6.453 1.00 0.00 C ATOM 167 OE1 GLN A 9 -4.908 -3.762 -6.173 1.00 0.00 O ATOM 168 NE2 GLN A 9 -3.267 -3.864 -7.704 1.00 0.00 N ATOM 0 H GLN A 9 -2.877 -3.238 -2.213 1.00 0.00 H new ATOM 0 HA GLN A 9 -4.882 -4.349 -3.976 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -1.876 -4.705 -3.651 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -2.793 -5.716 -4.751 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -2.722 -2.679 -4.895 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -1.663 -3.728 -5.816 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -2.264 -3.867 -7.891 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -3.930 -3.933 -8.476 1.00 0.00 H new ATOM 177 N ASP A 10 -3.641 -6.199 -1.514 1.00 0.00 N ATOM 178 CA ASP A 10 -3.811 -7.449 -0.730 1.00 0.00 C ATOM 179 C ASP A 10 -5.208 -7.515 -0.097 1.00 0.00 C ATOM 180 O ASP A 10 -5.801 -8.609 -0.037 1.00 0.00 O ATOM 181 CB ASP A 10 -2.707 -7.573 0.339 1.00 0.00 C ATOM 182 CG ASP A 10 -2.748 -8.896 1.089 1.00 0.00 C ATOM 183 OD1 ASP A 10 -3.786 -9.190 1.716 1.00 0.00 O ATOM 184 OD2 ASP A 10 -1.743 -9.634 1.045 1.00 0.00 O ATOM 0 H ASP A 10 -2.972 -5.550 -1.101 1.00 0.00 H new ATOM 0 HA ASP A 10 -3.717 -8.295 -1.411 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -1.733 -7.463 -0.138 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -2.807 -6.755 1.052 1.00 0.00 H new ATOM 189 N SER A 11 -5.697 -6.319 0.380 1.00 0.00 N ATOM 190 CA SER A 11 -7.014 -6.157 1.039 1.00 0.00 C ATOM 191 C SER A 11 -8.153 -6.008 0.012 1.00 0.00 C ATOM 192 O SER A 11 -9.308 -5.794 0.387 1.00 0.00 O ATOM 193 CB SER A 11 -6.963 -4.947 1.991 1.00 0.00 C ATOM 194 OG SER A 11 -5.801 -4.995 2.800 1.00 0.00 O ATOM 0 H SER A 11 -5.174 -5.446 0.310 1.00 0.00 H new ATOM 0 HA SER A 11 -7.227 -7.058 1.614 1.00 0.00 H new ATOM 0 HB2 SER A 11 -6.972 -4.023 1.413 1.00 0.00 H new ATOM 0 HB3 SER A 11 -7.852 -4.937 2.622 1.00 0.00 H new ATOM 0 HG SER A 11 -5.220 -4.237 2.583 1.00 0.00 H new HETATM 200 N NH2 A 12 -7.877 -6.340 -1.252 1.00 0.00 N TER 203 NH2 A 12