USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, 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 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 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= -1.32 F(o=-2.4!,f=-1.3) USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 9 GLN : amide:sc= -0.293 K(o=-0.29,f=-5.8!) USER MOD Single : A 11 SER OG : rot 70:sc= 1.21 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -3.371 -3.096 6.994 1.00 0.00 C HETATM 2 O ACE A 0 -3.924 -3.569 5.981 1.00 0.00 O HETATM 3 CH3 ACE A 0 -3.108 -4.003 8.175 1.00 0.00 C HETATM 0 H1 ACE A 0 -2.037 -4.037 8.377 1.00 0.00 H new HETATM 0 H2 ACE A 0 -3.630 -3.620 9.052 1.00 0.00 H new HETATM 0 H3 ACE A 0 -3.466 -5.007 7.949 1.00 0.00 H new ATOM 7 N HIS A 1 -2.977 -1.776 7.148 1.00 0.00 N ATOM 8 CA HIS A 1 -3.160 -0.737 6.115 1.00 0.00 C ATOM 9 C HIS A 1 -1.904 -0.506 5.285 1.00 0.00 C ATOM 10 O HIS A 1 -2.030 -0.090 4.121 1.00 0.00 O ATOM 11 CB HIS A 1 -3.577 0.592 6.766 1.00 0.00 C ATOM 12 CG HIS A 1 -4.418 1.471 5.898 1.00 0.00 C ATOM 13 ND1 HIS A 1 -4.123 2.620 5.246 1.00 0.00 N flip ATOM 14 CD2 HIS A 1 -5.746 1.212 5.637 1.00 0.00 C flip ATOM 15 CE1 HIS A 1 -5.264 3.028 4.611 1.00 0.00 C flip ATOM 16 NE2 HIS A 1 -6.231 2.163 4.861 1.00 0.00 N flip ATOM 0 H HIS A 1 -2.528 -1.429 7.996 1.00 0.00 H new ATOM 0 HA HIS A 1 -3.942 -1.098 5.447 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -4.126 0.376 7.683 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -2.679 1.139 7.053 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -6.302 0.364 6.009 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -5.359 3.915 4.003 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -7.188 2.220 4.514 1.00 0.00 H new HETATM 25 C MK8 A 2 0.671 -1.166 3.793 1.00 0.00 C HETATM 26 N MK8 A 2 -0.675 -0.740 5.908 1.00 0.00 N HETATM 27 O MK8 A 2 1.288 -0.634 2.829 1.00 0.00 O HETATM 28 CA MK8 A 2 0.653 -0.519 5.243 1.00 0.00 C HETATM 29 CB MK8 A 2 1.811 -1.096 6.101 1.00 0.00 C HETATM 30 CD MK8 A 2 2.217 -3.526 5.334 1.00 0.00 C HETATM 31 CE MK8 A 2 3.701 -3.619 4.927 1.00 0.00 C HETATM 32 CG MK8 A 2 1.769 -2.589 6.462 1.00 0.00 C HETATM 33 CB1 MK8 A 2 0.911 1.009 5.226 1.00 0.00 C HETATM 0 HB1B MK8 A 2 1.888 1.208 4.786 1.00 0.00 H new HETATM 0 HB1A MK8 A 2 0.140 1.502 4.634 1.00 0.00 H new HETATM 0 HNA MK8 A 2 -0.841 -0.381 6.848 1.00 0.00 H new HETATM 0 HGA MK8 A 2 2.404 -2.758 7.332 1.00 0.00 H new HETATM 0 HG MK8 A 2 0.752 -2.851 6.754 1.00 0.00 H new HETATM 0 HEA MK8 A 2 4.293 -3.948 5.781 1.00 0.00 H new HETATM 0 HDA MK8 A 2 1.658 -3.244 4.442 1.00 0.00 H new HETATM 0 HD MK8 A 2 1.896 -4.531 5.607 1.00 0.00 H new HETATM 0 HBA MK8 A 2 2.745 -0.907 5.571 1.00 0.00 H new HETATM 0 HB1 MK8 A 2 0.886 1.393 6.246 1.00 0.00 H new HETATM 0 HB MK8 A 2 1.852 -0.529 7.031 1.00 0.00 H new ATOM 45 N ILE A 3 -0.005 -2.377 3.706 1.00 0.00 N ATOM 46 CA ILE A 3 -0.078 -3.208 2.470 1.00 0.00 C ATOM 47 C ILE A 3 -0.763 -2.414 1.363 1.00 0.00 C ATOM 48 O ILE A 3 -0.309 -2.435 0.206 1.00 0.00 O ATOM 49 CB ILE A 3 -0.812 -4.607 2.658 1.00 0.00 C ATOM 50 CG1 ILE A 3 -0.501 -5.310 4.004 1.00 0.00 C ATOM 51 CG2 ILE A 3 -0.400 -5.584 1.548 1.00 0.00 C ATOM 52 CD1 ILE A 3 -1.267 -4.776 5.195 1.00 0.00 C ATOM 0 H ILE A 3 -0.505 -2.786 4.495 1.00 0.00 H new ATOM 0 HA ILE A 3 0.952 -3.446 2.206 1.00 0.00 H new ATOM 0 HB ILE A 3 -1.875 -4.366 2.627 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -0.716 -6.373 3.900 1.00 0.00 H new ATOM 0 HG13 ILE A 3 0.566 -5.219 4.206 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -0.912 -6.536 1.692 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -0.673 -5.169 0.578 1.00 0.00 H new ATOM 0 HG23 ILE A 3 0.678 -5.742 1.584 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -0.982 -5.330 6.089 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -1.035 -3.720 5.333 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -2.337 -4.893 5.022 1.00 0.00 H new ATOM 64 N LEU A 4 -1.872 -1.712 1.767 1.00 0.00 N ATOM 65 CA LEU A 4 -2.706 -0.868 0.886 1.00 0.00 C ATOM 66 C LEU A 4 -1.845 0.194 0.181 1.00 0.00 C ATOM 67 O LEU A 4 -2.091 0.515 -0.992 1.00 0.00 O ATOM 68 CB LEU A 4 -3.804 -0.205 1.739 1.00 0.00 C ATOM 69 CG LEU A 4 -4.927 0.538 1.004 1.00 0.00 C ATOM 70 CD1 LEU A 4 -6.173 0.562 1.864 1.00 0.00 C ATOM 71 CD2 LEU A 4 -4.502 1.963 0.681 1.00 0.00 C ATOM 0 H LEU A 4 -2.204 -1.727 2.731 1.00 0.00 H new ATOM 0 HA LEU A 4 -3.166 -1.483 0.112 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -4.261 -0.978 2.356 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -3.322 0.500 2.416 1.00 0.00 H new ATOM 0 HG LEU A 4 -5.138 0.015 0.071 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -6.968 1.091 1.338 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -6.492 -0.460 2.071 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -5.957 1.072 2.803 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -5.311 2.475 0.160 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -4.274 2.493 1.606 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -3.616 1.943 0.046 1.00 0.00 H new ATOM 83 N HIS A 5 -0.835 0.704 0.949 1.00 0.00 N ATOM 84 CA HIS A 5 0.126 1.730 0.508 1.00 0.00 C ATOM 85 C HIS A 5 1.218 1.147 -0.392 1.00 0.00 C ATOM 86 O HIS A 5 1.426 1.668 -1.493 1.00 0.00 O ATOM 87 CB HIS A 5 0.721 2.424 1.727 1.00 0.00 C ATOM 88 CG HIS A 5 0.118 3.764 1.972 1.00 0.00 C ATOM 89 ND1 HIS A 5 0.435 4.873 1.218 1.00 0.00 N ATOM 90 CD2 HIS A 5 -0.816 4.166 2.865 1.00 0.00 C ATOM 91 CE1 HIS A 5 -0.280 5.907 1.644 1.00 0.00 C ATOM 92 NE2 HIS A 5 -1.049 5.505 2.644 1.00 0.00 N ATOM 0 H HIS A 5 -0.674 0.398 1.909 1.00 0.00 H new ATOM 0 HA HIS A 5 -0.407 2.464 -0.096 1.00 0.00 H new ATOM 0 HB2 HIS A 5 0.574 1.797 2.606 1.00 0.00 H new ATOM 0 HB3 HIS A 5 1.797 2.533 1.590 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -1.291 3.550 3.614 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -0.241 6.909 1.242 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -1.704 6.089 3.164 1.00 0.00 H new HETATM 101 C MK8 A 6 2.435 -1.116 -2.076 1.00 0.00 C HETATM 102 N MK8 A 6 1.906 0.039 0.086 1.00 0.00 N HETATM 103 O MK8 A 6 3.215 -1.531 -2.974 1.00 0.00 O HETATM 104 CA MK8 A 6 2.998 -0.682 -0.674 1.00 0.00 C HETATM 105 CB MK8 A 6 3.415 -1.991 0.084 1.00 0.00 C HETATM 106 CD MK8 A 6 3.512 -3.268 2.291 1.00 0.00 C HETATM 107 CE MK8 A 6 4.243 -3.513 3.651 1.00 0.00 C HETATM 108 CG MK8 A 6 3.660 -1.904 1.609 1.00 0.00 C HETATM 109 CB1 MK8 A 6 4.246 0.242 -0.869 1.00 0.00 C HETATM 0 HB1B MK8 A 6 5.018 -0.300 -1.416 1.00 0.00 H new HETATM 0 HB1A MK8 A 6 3.957 1.129 -1.432 1.00 0.00 H new HETATM 0 HGA MK8 A 6 4.660 -1.512 1.794 1.00 0.00 H new HETATM 0 HG MK8 A 6 2.955 -1.199 2.050 1.00 0.00 H new HETATM 0 HEB MK8 A 6 5.317 -3.389 3.514 1.00 0.00 H new HETATM 0 HDA MK8 A 6 3.857 -4.027 1.589 1.00 0.00 H new HETATM 0 HD MK8 A 6 2.448 -3.443 2.452 1.00 0.00 H new HETATM 0 HBA MK8 A 6 2.639 -2.737 -0.087 1.00 0.00 H new HETATM 0 HB1 MK8 A 6 4.633 0.541 0.105 1.00 0.00 H new HETATM 0 HB MK8 A 6 4.327 -2.368 -0.379 1.00 0.00 H new ATOM 121 N LEU A 7 1.052 -1.043 -2.226 1.00 0.00 N ATOM 122 CA LEU A 7 0.322 -1.421 -3.462 1.00 0.00 C ATOM 123 C LEU A 7 0.167 -0.229 -4.415 1.00 0.00 C ATOM 124 O LEU A 7 0.299 -0.404 -5.644 1.00 0.00 O ATOM 125 CB LEU A 7 -1.068 -2.008 -3.113 1.00 0.00 C ATOM 126 CG LEU A 7 -1.787 -2.786 -4.247 1.00 0.00 C ATOM 127 CD1 LEU A 7 -1.255 -4.216 -4.412 1.00 0.00 C ATOM 128 CD2 LEU A 7 -3.286 -2.805 -3.998 1.00 0.00 C ATOM 0 H LEU A 7 0.436 -0.718 -1.481 1.00 0.00 H new ATOM 0 HA LEU A 7 0.913 -2.182 -3.971 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -0.954 -2.675 -2.259 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -1.715 -1.191 -2.795 1.00 0.00 H new ATOM 0 HG LEU A 7 -1.578 -2.261 -5.179 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -1.793 -4.714 -5.219 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -0.192 -4.183 -4.651 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -1.401 -4.768 -3.484 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -3.781 -3.353 -4.799 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -3.490 -3.293 -3.045 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -3.663 -1.783 -3.971 1.00 0.00 H new ATOM 140 N LEU A 8 -0.132 0.975 -3.815 1.00 0.00 N ATOM 141 CA LEU A 8 -0.345 2.245 -4.547 1.00 0.00 C ATOM 142 C LEU A 8 0.971 2.866 -4.998 1.00 0.00 C ATOM 143 O LEU A 8 1.029 3.440 -6.097 1.00 0.00 O ATOM 144 CB LEU A 8 -1.110 3.268 -3.673 1.00 0.00 C ATOM 145 CG LEU A 8 -2.393 2.779 -2.962 1.00 0.00 C ATOM 146 CD1 LEU A 8 -2.722 3.717 -1.822 1.00 0.00 C ATOM 147 CD2 LEU A 8 -3.597 2.686 -3.900 1.00 0.00 C ATOM 0 H LEU A 8 -0.229 1.075 -2.805 1.00 0.00 H new ATOM 0 HA LEU A 8 -0.938 2.001 -5.428 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -0.424 3.640 -2.912 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -1.377 4.116 -4.303 1.00 0.00 H new ATOM 0 HG LEU A 8 -2.192 1.773 -2.595 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -3.626 3.375 -1.319 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -1.895 3.731 -1.112 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -2.882 4.722 -2.212 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -4.466 2.337 -3.343 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -3.807 3.669 -4.322 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -3.377 1.985 -4.705 1.00 0.00 H new ATOM 159 N GLN A 9 2.013 2.733 -4.106 1.00 0.00 N ATOM 160 CA GLN A 9 3.368 3.271 -4.324 1.00 0.00 C ATOM 161 C GLN A 9 4.134 2.450 -5.360 1.00 0.00 C ATOM 162 O GLN A 9 4.889 3.030 -6.167 1.00 0.00 O ATOM 163 CB GLN A 9 4.140 3.308 -2.994 1.00 0.00 C ATOM 164 CG GLN A 9 3.498 4.192 -1.913 1.00 0.00 C ATOM 165 CD GLN A 9 4.258 4.144 -0.598 1.00 0.00 C ATOM 166 OE1 GLN A 9 4.453 3.077 -0.013 1.00 0.00 O ATOM 167 NE2 GLN A 9 4.674 5.306 -0.112 1.00 0.00 N ATOM 0 H GLN A 9 1.915 2.243 -3.217 1.00 0.00 H new ATOM 0 HA GLN A 9 3.271 4.286 -4.710 1.00 0.00 H new ATOM 0 HB2 GLN A 9 4.228 2.292 -2.610 1.00 0.00 H new ATOM 0 HB3 GLN A 9 5.152 3.665 -3.185 1.00 0.00 H new ATOM 0 HG2 GLN A 9 3.456 5.222 -2.268 1.00 0.00 H new ATOM 0 HG3 GLN A 9 2.470 3.870 -1.747 1.00 0.00 H new ATOM 0 HE21 GLN A 9 4.493 6.168 -0.626 1.00 0.00 H new ATOM 0 HE22 GLN A 9 5.175 5.337 0.776 1.00 0.00 H new ATOM 176 N ASP A 10 3.897 1.089 -5.330 1.00 0.00 N ATOM 177 CA ASP A 10 4.516 0.118 -6.256 1.00 0.00 C ATOM 178 C ASP A 10 3.954 0.312 -7.662 1.00 0.00 C ATOM 179 O ASP A 10 4.726 0.329 -8.647 1.00 0.00 O ATOM 180 CB ASP A 10 4.234 -1.314 -5.789 1.00 0.00 C ATOM 181 CG ASP A 10 5.025 -2.358 -6.565 1.00 0.00 C ATOM 182 OD1 ASP A 10 4.755 -2.544 -7.775 1.00 0.00 O ATOM 183 OD2 ASP A 10 5.911 -2.993 -5.954 1.00 0.00 O ATOM 0 H ASP A 10 3.268 0.655 -4.655 1.00 0.00 H new ATOM 0 HA ASP A 10 5.593 0.285 -6.268 1.00 0.00 H new ATOM 0 HB2 ASP A 10 4.473 -1.399 -4.729 1.00 0.00 H new ATOM 0 HB3 ASP A 10 3.169 -1.521 -5.893 1.00 0.00 H new ATOM 188 N SER A 11 2.583 0.443 -7.709 1.00 0.00 N ATOM 189 CA SER A 11 1.815 0.628 -8.944 1.00 0.00 C ATOM 190 C SER A 11 2.190 1.919 -9.658 1.00 0.00 C ATOM 191 O SER A 11 1.947 2.055 -10.854 1.00 0.00 O ATOM 192 CB SER A 11 0.312 0.595 -8.634 1.00 0.00 C ATOM 193 OG SER A 11 -0.093 -0.692 -8.192 1.00 0.00 O ATOM 0 H SER A 11 1.999 0.420 -6.873 1.00 0.00 H new ATOM 0 HA SER A 11 2.060 -0.193 -9.618 1.00 0.00 H new ATOM 0 HB2 SER A 11 0.080 1.335 -7.868 1.00 0.00 H new ATOM 0 HB3 SER A 11 -0.252 0.870 -9.525 1.00 0.00 H new ATOM 0 HG SER A 11 0.272 -0.861 -7.298 1.00 0.00 H new HETATM 199 N NH2 A 12 2.634 2.910 -8.899 1.00 0.00 N TER 202 NH2 A 12