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= 0.263 K(o=0.26,f=-2.2!) USER MOD Single : A 2 LYS NZ :NH3+ -172:sc= -0.0163 (180deg=-0.115) USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=-0.03) USER MOD Single : A 6 GLN : amide:sc= -0.0119 K(o=-0.012,f=-4.2!) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=-0.068) USER MOD Single : A 11 SER OG : rot -93:sc= 0.0239 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 5.216 5.532 3.420 1.00 0.00 C HETATM 2 O ACE A 0 4.193 4.986 3.876 1.00 0.00 O HETATM 3 CH3 ACE A 0 6.518 5.428 4.188 1.00 0.00 C HETATM 0 H1 ACE A 0 7.267 4.935 3.569 1.00 0.00 H new HETATM 0 H2 ACE A 0 6.865 6.427 4.452 1.00 0.00 H new HETATM 0 H3 ACE A 0 6.359 4.847 5.096 1.00 0.00 H new ATOM 7 N HIS A 1 5.277 6.256 2.247 1.00 0.00 N ATOM 8 CA HIS A 1 4.123 6.490 1.353 1.00 0.00 C ATOM 9 C HIS A 1 3.804 5.235 0.518 1.00 0.00 C ATOM 10 O HIS A 1 2.645 5.065 0.098 1.00 0.00 O ATOM 11 CB HIS A 1 4.408 7.698 0.438 1.00 0.00 C ATOM 12 CG HIS A 1 3.180 8.309 -0.177 1.00 0.00 C ATOM 13 ND1 HIS A 1 2.291 7.594 -0.952 1.00 0.00 N ATOM 14 CD2 HIS A 1 2.699 9.577 -0.130 1.00 0.00 C ATOM 15 CE1 HIS A 1 1.319 8.394 -1.355 1.00 0.00 C ATOM 16 NE2 HIS A 1 1.543 9.600 -0.870 1.00 0.00 N ATOM 0 H HIS A 1 6.138 6.687 1.911 1.00 0.00 H new ATOM 0 HA HIS A 1 3.248 6.709 1.965 1.00 0.00 H new ATOM 0 HB2 HIS A 1 4.930 8.461 1.015 1.00 0.00 H new ATOM 0 HB3 HIS A 1 5.082 7.385 -0.359 1.00 0.00 H new ATOM 0 HD1 HIS A 1 2.371 6.603 -1.179 1.00 0.00 H new ATOM 0 HD2 HIS A 1 3.143 10.412 0.392 1.00 0.00 H new ATOM 0 HE1 HIS A 1 0.483 8.109 -1.976 1.00 0.00 H new ATOM 25 N LYS A 2 4.864 4.376 0.283 1.00 0.00 N ATOM 26 CA LYS A 2 4.763 3.120 -0.512 1.00 0.00 C ATOM 27 C LYS A 2 3.972 2.000 0.195 1.00 0.00 C ATOM 28 O LYS A 2 3.132 1.333 -0.441 1.00 0.00 O ATOM 29 CB LYS A 2 6.155 2.588 -0.912 1.00 0.00 C ATOM 30 CG LYS A 2 6.871 3.409 -1.986 1.00 0.00 C ATOM 31 CD LYS A 2 8.152 2.720 -2.452 1.00 0.00 C ATOM 32 CE LYS A 2 8.904 3.539 -3.502 1.00 0.00 C ATOM 33 NZ LYS A 2 8.084 3.791 -4.722 1.00 0.00 N ATOM 0 H LYS A 2 5.802 4.548 0.645 1.00 0.00 H new ATOM 0 HA LYS A 2 4.205 3.398 -1.406 1.00 0.00 H new ATOM 0 HB2 LYS A 2 6.784 2.552 -0.023 1.00 0.00 H new ATOM 0 HB3 LYS A 2 6.048 1.564 -1.269 1.00 0.00 H new ATOM 0 HG2 LYS A 2 6.206 3.557 -2.837 1.00 0.00 H new ATOM 0 HG3 LYS A 2 7.110 4.397 -1.592 1.00 0.00 H new ATOM 0 HD2 LYS A 2 8.802 2.549 -1.594 1.00 0.00 H new ATOM 0 HD3 LYS A 2 7.906 1.742 -2.866 1.00 0.00 H new ATOM 0 HE2 LYS A 2 9.206 4.492 -3.067 1.00 0.00 H new ATOM 0 HE3 LYS A 2 9.817 3.014 -3.783 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 8.678 4.229 -5.455 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 7.704 2.890 -5.077 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 7.298 4.429 -4.486 1.00 0.00 H new HETATM 47 C MK8 A 3 2.088 0.570 2.098 1.00 0.00 C HETATM 48 N MK8 A 3 4.277 1.748 1.534 1.00 0.00 N HETATM 49 O MK8 A 3 1.524 -0.507 1.779 1.00 0.00 O HETATM 50 CA MK8 A 3 3.649 0.650 2.371 1.00 0.00 C HETATM 51 CB MK8 A 3 3.881 0.977 3.911 1.00 0.00 C HETATM 52 CD MK8 A 3 1.808 0.029 5.226 1.00 0.00 C HETATM 53 CE MK8 A 3 1.205 -0.667 6.466 1.00 0.00 C HETATM 54 CG MK8 A 3 3.332 0.009 5.038 1.00 0.00 C HETATM 55 CB1 MK8 A 3 4.445 -0.640 1.972 1.00 0.00 C HETATM 0 HB1B MK8 A 3 4.067 -1.491 2.539 1.00 0.00 H new HETATM 0 HB1A MK8 A 3 4.319 -0.830 0.906 1.00 0.00 H new HETATM 0 HNA MK8 A 3 5.279 1.927 1.596 1.00 0.00 H new HETATM 0 HGA MK8 A 3 3.640 -1.010 4.803 1.00 0.00 H new HETATM 0 HG MK8 A 3 3.803 0.274 5.985 1.00 0.00 H new HETATM 0 HEA MK8 A 3 1.601 -0.206 7.371 1.00 0.00 H new HETATM 0 HDA MK8 A 3 1.360 -0.424 4.342 1.00 0.00 H new HETATM 0 HD MK8 A 3 1.491 1.072 5.245 1.00 0.00 H new HETATM 0 HBA MK8 A 3 4.957 1.065 4.061 1.00 0.00 H new HETATM 0 HB1 MK8 A 3 5.503 -0.498 2.193 1.00 0.00 H new HETATM 0 HB MK8 A 3 3.452 1.961 4.097 1.00 0.00 H new ATOM 67 N LEU A 4 1.406 1.770 2.300 1.00 0.00 N ATOM 68 CA LEU A 4 -0.069 1.922 2.161 1.00 0.00 C ATOM 69 C LEU A 4 -0.568 1.451 0.797 1.00 0.00 C ATOM 70 O LEU A 4 -1.653 0.840 0.735 1.00 0.00 O ATOM 71 CB LEU A 4 -0.542 3.366 2.462 1.00 0.00 C ATOM 72 CG LEU A 4 -2.065 3.543 2.725 1.00 0.00 C ATOM 73 CD1 LEU A 4 -2.469 3.129 4.149 1.00 0.00 C ATOM 74 CD2 LEU A 4 -2.487 4.979 2.460 1.00 0.00 C ATOM 0 H LEU A 4 1.878 2.636 2.560 1.00 0.00 H new ATOM 0 HA LEU A 4 -0.515 1.273 2.915 1.00 0.00 H new ATOM 0 HB2 LEU A 4 0.002 3.731 3.333 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -0.262 4.002 1.622 1.00 0.00 H new ATOM 0 HG LEU A 4 -2.584 2.878 2.035 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -3.542 3.272 4.279 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -2.222 2.079 4.307 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -1.931 3.741 4.872 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -3.555 5.085 2.649 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -1.934 5.648 3.119 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -2.275 5.235 1.422 1.00 0.00 H new ATOM 86 N HIS A 5 0.250 1.730 -0.284 1.00 0.00 N ATOM 87 CA HIS A 5 -0.058 1.336 -1.679 1.00 0.00 C ATOM 88 C HIS A 5 -0.222 -0.189 -1.760 1.00 0.00 C ATOM 89 O HIS A 5 -1.104 -0.685 -2.482 1.00 0.00 O ATOM 90 CB HIS A 5 1.053 1.825 -2.617 1.00 0.00 C ATOM 91 CG HIS A 5 0.604 2.061 -4.027 1.00 0.00 C ATOM 92 ND1 HIS A 5 0.129 1.063 -4.853 1.00 0.00 N ATOM 93 CD2 HIS A 5 0.559 3.203 -4.759 1.00 0.00 C ATOM 94 CE1 HIS A 5 -0.188 1.582 -6.028 1.00 0.00 C ATOM 95 NE2 HIS A 5 0.063 2.876 -5.994 1.00 0.00 N ATOM 0 H HIS A 5 1.133 2.233 -0.192 1.00 0.00 H new ATOM 0 HA HIS A 5 -0.994 1.799 -1.993 1.00 0.00 H new ATOM 0 HB2 HIS A 5 1.468 2.751 -2.219 1.00 0.00 H new ATOM 0 HB3 HIS A 5 1.859 1.091 -2.622 1.00 0.00 H new ATOM 0 HD2 HIS A 5 0.859 4.187 -4.429 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -0.585 1.038 -6.872 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -0.088 3.529 -6.763 1.00 0.00 H new ATOM 104 N GLN A 6 0.660 -0.899 -0.977 1.00 0.00 N ATOM 105 CA GLN A 6 0.688 -2.381 -0.881 1.00 0.00 C ATOM 106 C GLN A 6 -0.544 -2.968 -0.158 1.00 0.00 C ATOM 107 O GLN A 6 -1.164 -3.903 -0.686 1.00 0.00 O ATOM 108 CB GLN A 6 1.972 -2.868 -0.183 1.00 0.00 C ATOM 109 CG GLN A 6 3.144 -3.135 -1.126 1.00 0.00 C ATOM 110 CD GLN A 6 4.302 -3.829 -0.435 1.00 0.00 C ATOM 111 OE1 GLN A 6 4.820 -3.344 0.570 1.00 0.00 O ATOM 112 NE2 GLN A 6 4.727 -4.965 -0.979 1.00 0.00 N ATOM 0 H GLN A 6 1.368 -0.446 -0.399 1.00 0.00 H new ATOM 0 HA GLN A 6 0.668 -2.743 -1.909 1.00 0.00 H new ATOM 0 HB2 GLN A 6 2.276 -2.122 0.552 1.00 0.00 H new ATOM 0 HB3 GLN A 6 1.748 -3.783 0.365 1.00 0.00 H new ATOM 0 HG2 GLN A 6 2.802 -3.749 -1.959 1.00 0.00 H new ATOM 0 HG3 GLN A 6 3.490 -2.191 -1.546 1.00 0.00 H new ATOM 0 HE21 GLN A 6 4.270 -5.333 -1.813 1.00 0.00 H new ATOM 0 HE22 GLN A 6 5.510 -5.468 -0.562 1.00 0.00 H new HETATM 121 C MK8 A 7 -3.356 -2.748 1.101 1.00 0.00 C HETATM 122 N MK8 A 7 -0.879 -2.422 1.079 1.00 0.00 N HETATM 123 O MK8 A 7 -4.358 -3.494 1.320 1.00 0.00 O HETATM 124 CA MK8 A 7 -2.026 -2.878 1.938 1.00 0.00 C HETATM 125 CB MK8 A 7 -2.172 -1.938 3.191 1.00 0.00 C HETATM 126 CD MK8 A 7 -1.167 -1.434 5.487 1.00 0.00 C HETATM 127 CE MK8 A 7 -0.031 -1.276 6.569 1.00 0.00 C HETATM 128 CG MK8 A 7 -0.881 -1.532 3.972 1.00 0.00 C HETATM 129 CB1 MK8 A 7 -1.788 -4.349 2.441 1.00 0.00 C HETATM 0 HB1B MK8 A 7 -2.620 -4.656 3.075 1.00 0.00 H new HETATM 0 HB1A MK8 A 7 -1.718 -5.020 1.585 1.00 0.00 H new HETATM 0 HGA MK8 A 7 -0.095 -2.266 3.792 1.00 0.00 H new HETATM 0 HG MK8 A 7 -0.513 -0.574 3.604 1.00 0.00 H new HETATM 0 HE MK8 A 7 -0.478 -1.229 7.562 1.00 0.00 H new HETATM 0 HDA MK8 A 7 -1.726 -2.331 5.755 1.00 0.00 H new HETATM 0 HD MK8 A 7 -1.840 -0.587 5.620 1.00 0.00 H new HETATM 0 HBA MK8 A 7 -2.663 -1.022 2.863 1.00 0.00 H new HETATM 0 HB1 MK8 A 7 -0.861 -4.393 3.013 1.00 0.00 H new HETATM 0 HB MK8 A 7 -2.846 -2.426 3.895 1.00 0.00 H new ATOM 141 N LEU A 8 -3.351 -1.724 0.164 1.00 0.00 N ATOM 142 CA LEU A 8 -4.507 -1.387 -0.715 1.00 0.00 C ATOM 143 C LEU A 8 -4.860 -2.523 -1.694 1.00 0.00 C ATOM 144 O LEU A 8 -6.053 -2.688 -2.016 1.00 0.00 O ATOM 145 CB LEU A 8 -4.253 -0.066 -1.485 1.00 0.00 C ATOM 146 CG LEU A 8 -5.481 0.587 -2.178 1.00 0.00 C ATOM 147 CD1 LEU A 8 -6.359 1.363 -1.192 1.00 0.00 C ATOM 148 CD2 LEU A 8 -5.024 1.503 -3.303 1.00 0.00 C ATOM 0 H LEU A 8 -2.542 -1.122 0.011 1.00 0.00 H new ATOM 0 HA LEU A 8 -5.366 -1.252 -0.058 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -3.831 0.658 -0.788 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -3.495 -0.256 -2.245 1.00 0.00 H new ATOM 0 HG LEU A 8 -6.087 -0.220 -2.588 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -7.204 1.801 -1.724 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -6.727 0.686 -0.421 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -5.772 2.156 -0.728 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -5.894 1.954 -3.781 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -4.385 2.287 -2.897 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -4.465 0.925 -4.039 1.00 0.00 H new ATOM 160 N GLN A 9 -3.798 -3.269 -2.178 1.00 0.00 N ATOM 161 CA GLN A 9 -3.943 -4.378 -3.164 1.00 0.00 C ATOM 162 C GLN A 9 -4.378 -5.716 -2.543 1.00 0.00 C ATOM 163 O GLN A 9 -5.291 -6.360 -3.097 1.00 0.00 O ATOM 164 CB GLN A 9 -2.649 -4.587 -3.963 1.00 0.00 C ATOM 165 CG GLN A 9 -2.499 -3.627 -5.134 1.00 0.00 C ATOM 166 CD GLN A 9 -1.584 -4.161 -6.225 1.00 0.00 C ATOM 167 OE1 GLN A 9 -1.830 -5.228 -6.787 1.00 0.00 O ATOM 168 NE2 GLN A 9 -0.527 -3.418 -6.539 1.00 0.00 N ATOM 0 H GLN A 9 -2.833 -3.108 -1.889 1.00 0.00 H new ATOM 0 HA GLN A 9 -4.745 -4.058 -3.829 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -1.796 -4.470 -3.295 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -2.623 -5.611 -4.337 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -3.482 -3.424 -5.559 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -2.106 -2.677 -4.770 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -0.358 -2.539 -6.050 1.00 0.00 H new ATOM 0 HE22 GLN A 9 0.115 -3.727 -7.269 1.00 0.00 H new ATOM 177 N ASP A 10 -3.680 -6.137 -1.424 1.00 0.00 N ATOM 178 CA ASP A 10 -3.930 -7.430 -0.724 1.00 0.00 C ATOM 179 C ASP A 10 -5.305 -7.496 -0.017 1.00 0.00 C ATOM 180 O ASP A 10 -5.636 -8.572 0.524 1.00 0.00 O ATOM 181 CB ASP A 10 -2.792 -7.731 0.278 1.00 0.00 C ATOM 182 CG ASP A 10 -2.877 -9.134 0.862 1.00 0.00 C ATOM 183 OD1 ASP A 10 -2.831 -10.105 0.079 1.00 0.00 O ATOM 184 OD2 ASP A 10 -2.993 -9.256 2.098 1.00 0.00 O ATOM 0 H ASP A 10 -2.937 -5.584 -0.997 1.00 0.00 H new ATOM 0 HA ASP A 10 -3.949 -8.197 -1.498 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -1.831 -7.608 -0.222 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -2.825 -7.002 1.088 1.00 0.00 H new ATOM 189 N SER A 11 -6.091 -6.349 -0.035 1.00 0.00 N ATOM 190 CA SER A 11 -7.440 -6.260 0.599 1.00 0.00 C ATOM 191 C SER A 11 -8.551 -6.853 -0.344 1.00 0.00 C ATOM 192 O SER A 11 -8.604 -8.073 -0.489 1.00 0.00 O ATOM 193 CB SER A 11 -7.704 -4.812 1.099 1.00 0.00 C ATOM 194 OG SER A 11 -7.327 -3.860 0.121 1.00 0.00 O ATOM 0 H SER A 11 -5.797 -5.483 -0.486 1.00 0.00 H new ATOM 0 HA SER A 11 -7.475 -6.888 1.490 1.00 0.00 H new ATOM 0 HB2 SER A 11 -8.761 -4.693 1.339 1.00 0.00 H new ATOM 0 HB3 SER A 11 -7.147 -4.634 2.019 1.00 0.00 H new ATOM 0 HG SER A 11 -6.403 -3.574 0.282 1.00 0.00 H new HETATM 200 N NH2 A 12 -9.442 -6.052 -0.979 1.00 0.00 N TER 203 NH2 A 12