USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, 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 HNA : A 6 MK8 N : A 5 HIS C :(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 HEA : A 6 MK8 CE : A 2 MK8 CE :(H bumps) USER MOD Single : A 1 HIS : no HD1:sc= -2.5! K(o=-2.5!,f=-1.7) USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 9 GLN : amide:sc= -0.0021 X(o=-0.0021,f=-0.21) USER MOD Single : A 11 SER OG : rot 68:sc= 1.25 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -3.097 -2.892 7.467 1.00 0.00 C HETATM 2 O ACE A 0 -3.791 -3.502 6.630 1.00 0.00 O HETATM 3 CH3 ACE A 0 -2.611 -3.621 8.694 1.00 0.00 C HETATM 0 H1 ACE A 0 -1.521 -3.611 8.716 1.00 0.00 H new HETATM 0 H2 ACE A 0 -2.996 -3.128 9.587 1.00 0.00 H new HETATM 0 H3 ACE A 0 -2.964 -4.652 8.668 1.00 0.00 H new ATOM 7 N HIS A 1 -2.718 -1.577 7.387 1.00 0.00 N ATOM 8 CA HIS A 1 -3.089 -0.674 6.279 1.00 0.00 C ATOM 9 C HIS A 1 -1.911 -0.437 5.336 1.00 0.00 C ATOM 10 O HIS A 1 -2.130 -0.129 4.159 1.00 0.00 O ATOM 11 CB HIS A 1 -3.573 0.674 6.834 1.00 0.00 C ATOM 12 CG HIS A 1 -4.492 1.418 5.923 1.00 0.00 C ATOM 13 ND1 HIS A 1 -5.830 1.119 5.780 1.00 0.00 N ATOM 14 CD2 HIS A 1 -4.261 2.468 5.108 1.00 0.00 C ATOM 15 CE1 HIS A 1 -6.380 1.958 4.919 1.00 0.00 C ATOM 16 NE2 HIS A 1 -5.444 2.785 4.499 1.00 0.00 N ATOM 0 H HIS A 1 -2.144 -1.125 8.099 1.00 0.00 H new ATOM 0 HA HIS A 1 -3.892 -1.152 5.718 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -4.081 0.502 7.783 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -2.706 1.299 7.046 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -3.314 2.967 4.963 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -7.416 1.964 4.613 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -5.580 3.541 3.827 1.00 0.00 H new HETATM 25 C MK8 A 2 0.597 -1.026 3.713 1.00 0.00 C HETATM 26 N MK8 A 2 -0.627 -0.551 5.888 1.00 0.00 N HETATM 27 O MK8 A 2 1.069 -0.512 2.675 1.00 0.00 O HETATM 28 CA MK8 A 2 0.651 -0.302 5.128 1.00 0.00 C HETATM 29 CB MK8 A 2 1.906 -0.724 6.010 1.00 0.00 C HETATM 30 CD MK8 A 2 3.189 -2.565 4.763 1.00 0.00 C HETATM 31 CE MK8 A 2 3.407 -4.038 4.437 1.00 0.00 C HETATM 32 CG MK8 A 2 2.418 -2.193 6.043 1.00 0.00 C HETATM 33 CB1 MK8 A 2 0.789 1.237 5.008 1.00 0.00 C HETATM 0 HB1B MK8 A 2 1.708 1.479 4.474 1.00 0.00 H new HETATM 0 HB1A MK8 A 2 -0.065 1.637 4.461 1.00 0.00 H new HETATM 0 HNA MK8 A 2 -0.753 -0.153 6.819 1.00 0.00 H new HETATM 0 HGA MK8 A 2 3.065 -2.332 6.909 1.00 0.00 H new HETATM 0 HG MK8 A 2 1.572 -2.869 6.166 1.00 0.00 H new HETATM 0 HEB MK8 A 2 3.969 -4.510 5.243 1.00 0.00 H new HETATM 0 HDA MK8 A 2 4.169 -2.091 4.819 1.00 0.00 H new HETATM 0 HD MK8 A 2 2.665 -2.115 3.920 1.00 0.00 H new HETATM 0 HBA MK8 A 2 2.743 -0.104 5.688 1.00 0.00 H new HETATM 0 HB1 MK8 A 2 0.821 1.678 6.004 1.00 0.00 H new HETATM 0 HB MK8 A 2 1.679 -0.444 7.039 1.00 0.00 H new ATOM 45 N ILE A 3 0.058 -2.306 3.766 1.00 0.00 N ATOM 46 CA ILE A 3 -0.062 -3.230 2.601 1.00 0.00 C ATOM 47 C ILE A 3 -0.799 -2.527 1.449 1.00 0.00 C ATOM 48 O ILE A 3 -0.326 -2.539 0.302 1.00 0.00 O ATOM 49 CB ILE A 3 -0.796 -4.605 2.919 1.00 0.00 C ATOM 50 CG1 ILE A 3 -0.471 -5.199 4.310 1.00 0.00 C ATOM 51 CG2 ILE A 3 -0.416 -5.668 1.881 1.00 0.00 C ATOM 52 CD1 ILE A 3 -1.220 -4.568 5.460 1.00 0.00 C ATOM 0 H ILE A 3 -0.302 -2.710 4.631 1.00 0.00 H new ATOM 0 HA ILE A 3 0.962 -3.483 2.325 1.00 0.00 H new ATOM 0 HB ILE A 3 -1.858 -4.359 2.893 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -0.691 -6.266 4.294 1.00 0.00 H new ATOM 0 HG13 ILE A 3 0.599 -5.097 4.492 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -0.927 -6.602 2.113 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -0.713 -5.330 0.888 1.00 0.00 H new ATOM 0 HG23 ILE A 3 0.662 -5.829 1.903 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -0.927 -5.049 6.393 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -0.982 -3.505 5.510 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -2.292 -4.693 5.308 1.00 0.00 H new ATOM 64 N LEU A 4 -1.959 -1.894 1.812 1.00 0.00 N ATOM 65 CA LEU A 4 -2.838 -1.130 0.898 1.00 0.00 C ATOM 66 C LEU A 4 -2.028 -0.075 0.134 1.00 0.00 C ATOM 67 O LEU A 4 -2.305 0.208 -1.046 1.00 0.00 O ATOM 68 CB LEU A 4 -3.925 -0.478 1.767 1.00 0.00 C ATOM 69 CG LEU A 4 -5.069 0.275 1.069 1.00 0.00 C ATOM 70 CD1 LEU A 4 -6.265 0.309 1.989 1.00 0.00 C ATOM 71 CD2 LEU A 4 -4.647 1.701 0.715 1.00 0.00 C ATOM 0 H LEU A 4 -2.306 -1.908 2.771 1.00 0.00 H new ATOM 0 HA LEU A 4 -3.291 -1.781 0.150 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -4.370 -1.260 2.383 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -3.433 0.220 2.444 1.00 0.00 H new ATOM 0 HG LEU A 4 -5.322 -0.243 0.144 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -7.083 0.841 1.503 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -6.579 -0.710 2.215 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -5.998 0.820 2.914 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -5.473 2.213 0.222 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -4.379 2.238 1.625 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -3.788 1.670 0.045 1.00 0.00 H new ATOM 83 N HIS A 5 -1.034 0.480 0.879 1.00 0.00 N ATOM 84 CA HIS A 5 -0.112 1.514 0.415 1.00 0.00 C ATOM 85 C HIS A 5 1.014 0.945 -0.448 1.00 0.00 C ATOM 86 O HIS A 5 1.367 1.563 -1.464 1.00 0.00 O ATOM 87 CB HIS A 5 0.460 2.245 1.615 1.00 0.00 C ATOM 88 CG HIS A 5 -0.155 3.591 1.841 1.00 0.00 C ATOM 89 ND1 HIS A 5 0.171 4.706 1.091 1.00 0.00 N ATOM 90 CD2 HIS A 5 -1.100 4.003 2.727 1.00 0.00 C ATOM 91 CE1 HIS A 5 -0.539 5.739 1.509 1.00 0.00 C ATOM 92 NE2 HIS A 5 -1.316 5.342 2.502 1.00 0.00 N ATOM 0 H HIS A 5 -0.860 0.202 1.845 1.00 0.00 H new ATOM 0 HA HIS A 5 -0.671 2.206 -0.215 1.00 0.00 H new ATOM 0 HB2 HIS A 5 0.316 1.634 2.506 1.00 0.00 H new ATOM 0 HB3 HIS A 5 1.535 2.363 1.480 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -1.590 3.392 3.470 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -0.492 6.740 1.107 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -1.969 5.933 3.017 1.00 0.00 H new HETATM 101 C MK8 A 6 2.240 -1.237 -2.219 1.00 0.00 C HETATM 102 N MK8 A 6 1.586 -0.254 -0.023 1.00 0.00 N HETATM 103 O MK8 A 6 3.071 -1.514 -3.125 1.00 0.00 O HETATM 104 CA MK8 A 6 2.702 -0.965 -0.744 1.00 0.00 C HETATM 105 CB MK8 A 6 2.993 -2.361 -0.118 1.00 0.00 C HETATM 106 CD MK8 A 6 3.299 -3.987 1.749 1.00 0.00 C HETATM 107 CE MK8 A 6 3.451 -4.618 3.192 1.00 0.00 C HETATM 108 CG MK8 A 6 3.033 -2.509 1.425 1.00 0.00 C HETATM 109 CB1 MK8 A 6 4.013 -0.122 -0.712 1.00 0.00 C HETATM 0 HB1B MK8 A 6 4.805 -0.662 -1.231 1.00 0.00 H new HETATM 0 HB1A MK8 A 6 3.842 0.835 -1.205 1.00 0.00 H new HETATM 0 HGA MK8 A 6 3.815 -1.878 1.849 1.00 0.00 H new HETATM 0 HG MK8 A 6 2.089 -2.186 1.864 1.00 0.00 H new HETATM 0 HE MK8 A 6 3.634 -5.689 3.103 1.00 0.00 H new HETATM 0 HDA MK8 A 6 4.217 -4.242 1.220 1.00 0.00 H new HETATM 0 HD MK8 A 6 2.491 -4.541 1.271 1.00 0.00 H new HETATM 0 HBA MK8 A 6 2.238 -3.052 -0.494 1.00 0.00 H new HETATM 0 HB1 MK8 A 6 4.309 0.051 0.323 1.00 0.00 H new HETATM 0 HB MK8 A 6 3.955 -2.699 -0.504 1.00 0.00 H new ATOM 121 N LEU A 7 0.867 -1.195 -2.404 1.00 0.00 N ATOM 122 CA LEU A 7 0.191 -1.451 -3.692 1.00 0.00 C ATOM 123 C LEU A 7 0.133 -0.190 -4.558 1.00 0.00 C ATOM 124 O LEU A 7 0.247 -0.292 -5.796 1.00 0.00 O ATOM 125 CB LEU A 7 -1.241 -1.990 -3.455 1.00 0.00 C ATOM 126 CG LEU A 7 -1.950 -2.623 -4.671 1.00 0.00 C ATOM 127 CD1 LEU A 7 -1.521 -4.084 -4.871 1.00 0.00 C ATOM 128 CD2 LEU A 7 -3.452 -2.535 -4.515 1.00 0.00 C ATOM 0 H LEU A 7 0.218 -0.980 -1.647 1.00 0.00 H new ATOM 0 HA LEU A 7 0.775 -2.202 -4.224 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -1.198 -2.734 -2.660 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -1.858 -1.169 -3.090 1.00 0.00 H new ATOM 0 HG LEU A 7 -1.654 -2.061 -5.557 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -2.039 -4.500 -5.735 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -0.445 -4.128 -5.037 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -1.775 -4.663 -3.983 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -3.935 -2.986 -5.382 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -3.756 -3.066 -3.613 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -3.749 -1.489 -4.438 1.00 0.00 H new ATOM 140 N LEU A 8 -0.098 0.972 -3.874 1.00 0.00 N ATOM 141 CA LEU A 8 -0.250 2.297 -4.508 1.00 0.00 C ATOM 142 C LEU A 8 1.075 2.902 -4.937 1.00 0.00 C ATOM 143 O LEU A 8 1.139 3.485 -6.034 1.00 0.00 O ATOM 144 CB LEU A 8 -0.972 3.274 -3.548 1.00 0.00 C ATOM 145 CG LEU A 8 -2.281 2.790 -2.875 1.00 0.00 C ATOM 146 CD1 LEU A 8 -2.608 3.715 -1.723 1.00 0.00 C ATOM 147 CD2 LEU A 8 -3.487 2.742 -3.822 1.00 0.00 C ATOM 0 H LEU A 8 -0.183 1.003 -2.858 1.00 0.00 H new ATOM 0 HA LEU A 8 -0.847 2.142 -5.407 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -0.271 3.548 -2.759 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -1.198 4.184 -4.104 1.00 0.00 H new ATOM 0 HG LEU A 8 -2.101 1.768 -2.542 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -3.528 3.385 -1.241 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -1.793 3.698 -1.000 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -2.739 4.730 -2.097 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -4.364 2.394 -3.277 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -3.678 3.739 -4.218 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -3.276 2.059 -4.645 1.00 0.00 H new ATOM 159 N GLN A 9 2.114 2.755 -4.046 1.00 0.00 N ATOM 160 CA GLN A 9 3.469 3.295 -4.263 1.00 0.00 C ATOM 161 C GLN A 9 4.225 2.485 -5.313 1.00 0.00 C ATOM 162 O GLN A 9 5.022 3.064 -6.082 1.00 0.00 O ATOM 163 CB GLN A 9 4.262 3.341 -2.948 1.00 0.00 C ATOM 164 CG GLN A 9 3.689 4.314 -1.928 1.00 0.00 C ATOM 165 CD GLN A 9 4.750 4.900 -1.008 1.00 0.00 C ATOM 166 OE1 GLN A 9 5.766 5.428 -1.461 1.00 0.00 O ATOM 167 NE2 GLN A 9 4.504 4.854 0.295 1.00 0.00 N ATOM 0 H GLN A 9 2.016 2.255 -3.162 1.00 0.00 H new ATOM 0 HA GLN A 9 3.360 4.314 -4.634 1.00 0.00 H new ATOM 0 HB2 GLN A 9 4.286 2.342 -2.512 1.00 0.00 H new ATOM 0 HB3 GLN A 9 5.293 3.619 -3.164 1.00 0.00 H new ATOM 0 HG2 GLN A 9 3.181 5.124 -2.451 1.00 0.00 H new ATOM 0 HG3 GLN A 9 2.937 3.802 -1.327 1.00 0.00 H new ATOM 0 HE21 GLN A 9 3.653 4.409 0.638 1.00 0.00 H new ATOM 0 HE22 GLN A 9 5.166 5.264 0.954 1.00 0.00 H new ATOM 176 N ASP A 10 3.943 1.136 -5.330 1.00 0.00 N ATOM 177 CA ASP A 10 4.559 0.170 -6.269 1.00 0.00 C ATOM 178 C ASP A 10 4.050 0.407 -7.682 1.00 0.00 C ATOM 179 O ASP A 10 4.846 0.412 -8.646 1.00 0.00 O ATOM 180 CB ASP A 10 4.248 -1.263 -5.841 1.00 0.00 C ATOM 181 CG ASP A 10 5.027 -2.300 -6.633 1.00 0.00 C ATOM 182 OD1 ASP A 10 4.899 -2.319 -7.874 1.00 0.00 O ATOM 183 OD2 ASP A 10 5.761 -3.093 -6.007 1.00 0.00 O ATOM 0 H ASP A 10 3.280 0.704 -4.686 1.00 0.00 H new ATOM 0 HA ASP A 10 5.639 0.317 -6.252 1.00 0.00 H new ATOM 0 HB2 ASP A 10 4.475 -1.377 -4.781 1.00 0.00 H new ATOM 0 HB3 ASP A 10 3.181 -1.449 -5.960 1.00 0.00 H new ATOM 188 N SER A 11 2.695 0.604 -7.766 1.00 0.00 N ATOM 189 CA SER A 11 1.966 0.859 -9.034 1.00 0.00 C ATOM 190 C SER A 11 2.468 2.136 -9.730 1.00 0.00 C ATOM 191 O SER A 11 2.341 2.287 -10.948 1.00 0.00 O ATOM 192 CB SER A 11 0.466 0.965 -8.773 1.00 0.00 C ATOM 193 OG SER A 11 -0.076 -0.273 -8.370 1.00 0.00 O ATOM 0 H SER A 11 2.085 0.588 -6.948 1.00 0.00 H new ATOM 0 HA SER A 11 2.158 0.016 -9.698 1.00 0.00 H new ATOM 0 HB2 SER A 11 0.282 1.713 -8.002 1.00 0.00 H new ATOM 0 HB3 SER A 11 -0.038 1.308 -9.676 1.00 0.00 H new ATOM 0 HG SER A 11 0.265 -0.505 -7.481 1.00 0.00 H new HETATM 199 N NH2 A 12 2.862 3.130 -8.937 1.00 0.00 N TER 202 NH2 A 12