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 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 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 Set 1.1: A 1 HIS : no HD1:sc= -2.44! C(o=-2.5!,f=-2.3!) USER MOD Set 1.2: A 5 HIS : no HD1:sc= -0.0469 X(o=-2.5,f=-2.3) USER MOD Single : A 9 GLN : amide:sc= -0.375 K(o=-0.38,f=-6.1!) USER MOD Single : A 11 SER OG : rot 75:sc= 1.24 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -3.230 -2.552 6.751 1.00 0.00 C HETATM 2 O ACE A 0 -3.455 -3.101 5.649 1.00 0.00 O HETATM 3 CH3 ACE A 0 -3.103 -3.422 7.986 1.00 0.00 C HETATM 0 H1 ACE A 0 -2.115 -3.286 8.427 1.00 0.00 H new HETATM 0 H2 ACE A 0 -3.866 -3.139 8.711 1.00 0.00 H new HETATM 0 H3 ACE A 0 -3.236 -4.468 7.709 1.00 0.00 H new ATOM 7 N HIS A 1 -3.073 -1.193 6.948 1.00 0.00 N ATOM 8 CA HIS A 1 -3.158 -0.186 5.870 1.00 0.00 C ATOM 9 C HIS A 1 -1.833 -0.115 5.104 1.00 0.00 C ATOM 10 O HIS A 1 -1.786 0.342 3.960 1.00 0.00 O ATOM 11 CB HIS A 1 -3.505 1.189 6.438 1.00 0.00 C ATOM 12 CG HIS A 1 -4.163 2.095 5.452 1.00 0.00 C ATOM 13 ND1 HIS A 1 -5.467 1.941 5.032 1.00 0.00 N ATOM 14 CD2 HIS A 1 -3.677 3.167 4.798 1.00 0.00 C ATOM 15 CE1 HIS A 1 -5.755 2.884 4.161 1.00 0.00 C ATOM 16 NE2 HIS A 1 -4.685 3.648 4.001 1.00 0.00 N ATOM 0 H HIS A 1 -2.885 -0.787 7.865 1.00 0.00 H new ATOM 0 HA HIS A 1 -3.950 -0.488 5.185 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -4.163 1.062 7.297 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -2.593 1.663 6.802 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -2.680 3.573 4.885 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -6.704 3.013 3.661 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -4.621 4.460 3.387 1.00 0.00 H new HETATM 25 C MK8 A 2 0.658 -1.305 3.815 1.00 0.00 C HETATM 26 N MK8 A 2 -0.737 -0.594 5.790 1.00 0.00 N HETATM 27 O MK8 A 2 1.101 -0.720 2.797 1.00 0.00 O HETATM 28 CA MK8 A 2 0.663 -0.647 5.265 1.00 0.00 C HETATM 29 CB MK8 A 2 1.472 -1.508 6.315 1.00 0.00 C HETATM 30 CD MK8 A 2 2.776 -3.336 5.104 1.00 0.00 C HETATM 31 CE MK8 A 2 4.040 -3.960 4.476 1.00 0.00 C HETATM 32 CG MK8 A 2 2.882 -2.071 5.961 1.00 0.00 C HETATM 33 CB1 MK8 A 2 1.250 0.786 5.306 1.00 0.00 C HETATM 0 HB1B MK8 A 2 2.283 0.766 4.959 1.00 0.00 H new HETATM 0 HB1A MK8 A 2 0.663 1.438 4.660 1.00 0.00 H new HETATM 0 HNA MK8 A 2 -0.921 -0.200 6.713 1.00 0.00 H new HETATM 0 HGA MK8 A 2 3.455 -1.313 5.426 1.00 0.00 H new HETATM 0 HG MK8 A 2 3.428 -2.295 6.878 1.00 0.00 H new HETATM 0 HEA MK8 A 2 4.739 -4.239 5.265 1.00 0.00 H new HETATM 0 HDA MK8 A 2 2.086 -3.117 4.289 1.00 0.00 H new HETATM 0 HD MK8 A 2 2.309 -4.105 5.720 1.00 0.00 H new HETATM 0 HBA MK8 A 2 1.585 -0.898 7.211 1.00 0.00 H new HETATM 0 HB1 MK8 A 2 1.218 1.163 6.328 1.00 0.00 H new HETATM 0 HB MK8 A 2 0.845 -2.358 6.585 1.00 0.00 H new ATOM 45 N ILE A 3 0.174 -2.596 3.807 1.00 0.00 N ATOM 46 CA ILE A 3 0.098 -3.478 2.602 1.00 0.00 C ATOM 47 C ILE A 3 -0.673 -2.753 1.480 1.00 0.00 C ATOM 48 O ILE A 3 -0.301 -2.876 0.293 1.00 0.00 O ATOM 49 CB ILE A 3 -0.567 -4.893 2.891 1.00 0.00 C ATOM 50 CG1 ILE A 3 -0.134 -5.540 4.239 1.00 0.00 C ATOM 51 CG2 ILE A 3 -0.229 -5.900 1.782 1.00 0.00 C ATOM 52 CD1 ILE A 3 -0.832 -5.001 5.471 1.00 0.00 C ATOM 0 H ILE A 3 -0.176 -3.050 4.651 1.00 0.00 H new ATOM 0 HA ILE A 3 1.124 -3.679 2.294 1.00 0.00 H new ATOM 0 HB ILE A 3 -1.635 -4.682 2.935 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -0.313 -6.614 4.181 1.00 0.00 H new ATOM 0 HG13 ILE A 3 0.940 -5.402 4.361 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -0.697 -6.859 2.006 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -0.602 -5.529 0.827 1.00 0.00 H new ATOM 0 HG23 ILE A 3 0.852 -6.029 1.724 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -0.459 -5.517 6.356 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -0.634 -3.933 5.564 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -1.906 -5.164 5.381 1.00 0.00 H new ATOM 64 N LEU A 4 -1.735 -1.991 1.910 1.00 0.00 N ATOM 65 CA LEU A 4 -2.609 -1.205 1.025 1.00 0.00 C ATOM 66 C LEU A 4 -1.783 -0.176 0.262 1.00 0.00 C ATOM 67 O LEU A 4 -1.956 -0.017 -0.956 1.00 0.00 O ATOM 68 CB LEU A 4 -3.706 -0.539 1.877 1.00 0.00 C ATOM 69 CG LEU A 4 -4.847 0.187 1.138 1.00 0.00 C ATOM 70 CD1 LEU A 4 -6.056 0.264 2.040 1.00 0.00 C ATOM 71 CD2 LEU A 4 -4.428 1.598 0.719 1.00 0.00 C ATOM 0 H LEU A 4 -1.994 -1.918 2.894 1.00 0.00 H new ATOM 0 HA LEU A 4 -3.086 -1.851 0.288 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -4.152 -1.307 2.509 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -3.225 0.180 2.540 1.00 0.00 H new ATOM 0 HG LEU A 4 -5.087 -0.377 0.236 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -6.865 0.777 1.521 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -6.376 -0.743 2.306 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -5.800 0.814 2.946 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -5.254 2.084 0.200 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -4.164 2.177 1.604 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -3.566 1.539 0.054 1.00 0.00 H new ATOM 83 N HIS A 5 -0.875 0.495 1.035 1.00 0.00 N ATOM 84 CA HIS A 5 0.047 1.535 0.542 1.00 0.00 C ATOM 85 C HIS A 5 1.110 0.967 -0.388 1.00 0.00 C ATOM 86 O HIS A 5 1.352 1.539 -1.462 1.00 0.00 O ATOM 87 CB HIS A 5 0.701 2.227 1.733 1.00 0.00 C ATOM 88 CG HIS A 5 0.157 3.591 2.009 1.00 0.00 C ATOM 89 ND1 HIS A 5 0.477 4.693 1.246 1.00 0.00 N ATOM 90 CD2 HIS A 5 -0.686 4.033 2.974 1.00 0.00 C ATOM 91 CE1 HIS A 5 -0.137 5.754 1.724 1.00 0.00 C ATOM 92 NE2 HIS A 5 -0.855 5.382 2.780 1.00 0.00 N ATOM 0 H HIS A 5 -0.772 0.315 2.034 1.00 0.00 H new ATOM 0 HA HIS A 5 -0.531 2.254 -0.039 1.00 0.00 H new ATOM 0 HB2 HIS A 5 0.569 1.607 2.620 1.00 0.00 H new ATOM 0 HB3 HIS A 5 1.773 2.303 1.554 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -1.140 3.436 3.751 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -0.069 6.756 1.327 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -1.435 5.997 3.351 1.00 0.00 H new HETATM 101 C MK8 A 6 2.342 -1.200 -2.171 1.00 0.00 C HETATM 102 N MK8 A 6 1.761 -0.177 0.046 1.00 0.00 N HETATM 103 O MK8 A 6 3.146 -1.485 -3.098 1.00 0.00 O HETATM 104 CA MK8 A 6 2.853 -0.883 -0.727 1.00 0.00 C HETATM 105 CB MK8 A 6 3.196 -2.266 -0.088 1.00 0.00 C HETATM 106 CD MK8 A 6 3.425 -3.814 1.890 1.00 0.00 C HETATM 107 CE MK8 A 6 4.314 -4.163 3.125 1.00 0.00 C HETATM 108 CG MK8 A 6 3.268 -2.361 1.458 1.00 0.00 C HETATM 109 CB1 MK8 A 6 4.139 -0.011 -0.756 1.00 0.00 C HETATM 0 HB1B MK8 A 6 4.926 -0.542 -1.291 1.00 0.00 H new HETATM 0 HB1A MK8 A 6 3.928 0.931 -1.261 1.00 0.00 H new HETATM 0 HNA MK8 A 6 1.922 0.106 1.013 1.00 0.00 H new HETATM 0 HGA MK8 A 6 4.107 -1.772 1.827 1.00 0.00 H new HETATM 0 HG MK8 A 6 2.364 -1.939 1.898 1.00 0.00 H new HETATM 0 HEB MK8 A 6 5.335 -3.828 2.945 1.00 0.00 H new HETATM 0 HDA MK8 A 6 3.821 -4.366 1.038 1.00 0.00 H new HETATM 0 HD MK8 A 6 2.427 -4.205 2.087 1.00 0.00 H new HETATM 0 HBA MK8 A 6 2.452 -2.985 -0.432 1.00 0.00 H new HETATM 0 HB1 MK8 A 6 4.466 0.190 0.264 1.00 0.00 H new HETATM 0 HB MK8 A 6 4.158 -2.587 -0.487 1.00 0.00 H new ATOM 121 N LEU A 7 0.968 -1.181 -2.304 1.00 0.00 N ATOM 122 CA LEU A 7 0.246 -1.474 -3.561 1.00 0.00 C ATOM 123 C LEU A 7 0.119 -0.225 -4.444 1.00 0.00 C ATOM 124 O LEU A 7 0.278 -0.337 -5.671 1.00 0.00 O ATOM 125 CB LEU A 7 -1.151 -2.050 -3.246 1.00 0.00 C ATOM 126 CG LEU A 7 -1.907 -2.710 -4.431 1.00 0.00 C ATOM 127 CD1 LEU A 7 -1.462 -4.156 -4.656 1.00 0.00 C ATOM 128 CD2 LEU A 7 -3.406 -2.649 -4.189 1.00 0.00 C ATOM 0 H LEU A 7 0.345 -0.959 -1.527 1.00 0.00 H new ATOM 0 HA LEU A 7 0.824 -2.213 -4.115 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -1.045 -2.790 -2.453 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -1.771 -1.246 -2.850 1.00 0.00 H new ATOM 0 HG LEU A 7 -1.664 -2.150 -5.334 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -2.015 -4.581 -5.494 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -0.395 -4.178 -4.877 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -1.658 -4.741 -3.758 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -3.929 -3.114 -5.025 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -3.648 -3.181 -3.269 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -3.718 -1.608 -4.100 1.00 0.00 H new ATOM 140 N LEU A 8 -0.187 0.951 -3.785 1.00 0.00 N ATOM 141 CA LEU A 8 -0.388 2.259 -4.463 1.00 0.00 C ATOM 142 C LEU A 8 0.943 2.905 -4.874 1.00 0.00 C ATOM 143 O LEU A 8 1.001 3.580 -5.922 1.00 0.00 O ATOM 144 CB LEU A 8 -1.156 3.238 -3.541 1.00 0.00 C ATOM 145 CG LEU A 8 -2.427 2.714 -2.810 1.00 0.00 C ATOM 146 CD1 LEU A 8 -2.754 3.635 -1.646 1.00 0.00 C ATOM 147 CD2 LEU A 8 -3.641 2.619 -3.735 1.00 0.00 C ATOM 0 H LEU A 8 -0.297 1.002 -2.772 1.00 0.00 H new ATOM 0 HA LEU A 8 -0.969 2.060 -5.363 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -0.460 3.597 -2.783 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -1.448 4.100 -4.140 1.00 0.00 H new ATOM 0 HG LEU A 8 -2.206 1.707 -2.457 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -3.644 3.270 -1.132 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -1.915 3.654 -0.950 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -2.938 4.642 -2.020 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -4.498 2.248 -3.173 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -3.870 3.606 -4.137 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -3.421 1.935 -4.555 1.00 0.00 H new ATOM 159 N GLN A 9 1.996 2.696 -4.012 1.00 0.00 N ATOM 160 CA GLN A 9 3.360 3.242 -4.202 1.00 0.00 C ATOM 161 C GLN A 9 4.117 2.478 -5.293 1.00 0.00 C ATOM 162 O GLN A 9 4.861 3.104 -6.071 1.00 0.00 O ATOM 163 CB GLN A 9 4.145 3.218 -2.884 1.00 0.00 C ATOM 164 CG GLN A 9 3.495 4.014 -1.757 1.00 0.00 C ATOM 165 CD GLN A 9 4.296 3.930 -0.467 1.00 0.00 C ATOM 166 OE1 GLN A 9 4.593 2.839 0.026 1.00 0.00 O ATOM 167 NE2 GLN A 9 4.629 5.080 0.107 1.00 0.00 N ATOM 0 H GLN A 9 1.905 2.137 -3.164 1.00 0.00 H new ATOM 0 HA GLN A 9 3.260 4.278 -4.525 1.00 0.00 H new ATOM 0 HB2 GLN A 9 4.263 2.183 -2.562 1.00 0.00 H new ATOM 0 HB3 GLN A 9 5.146 3.612 -3.062 1.00 0.00 H new ATOM 0 HG2 GLN A 9 3.400 5.057 -2.058 1.00 0.00 H new ATOM 0 HG3 GLN A 9 2.486 3.639 -1.583 1.00 0.00 H new ATOM 0 HE21 GLN A 9 4.366 5.963 -0.330 1.00 0.00 H new ATOM 0 HE22 GLN A 9 5.148 5.080 0.985 1.00 0.00 H new ATOM 176 N ASP A 10 3.890 1.116 -5.325 1.00 0.00 N ATOM 177 CA ASP A 10 4.504 0.194 -6.302 1.00 0.00 C ATOM 178 C ASP A 10 3.937 0.432 -7.685 1.00 0.00 C ATOM 179 O ASP A 10 4.711 0.480 -8.663 1.00 0.00 O ATOM 180 CB ASP A 10 4.261 -1.253 -5.874 1.00 0.00 C ATOM 181 CG ASP A 10 5.088 -2.235 -6.685 1.00 0.00 C ATOM 182 OD1 ASP A 10 4.926 -2.259 -7.922 1.00 0.00 O ATOM 183 OD2 ASP A 10 5.886 -2.982 -6.088 1.00 0.00 O ATOM 0 H ASP A 10 3.272 0.646 -4.664 1.00 0.00 H new ATOM 0 HA ASP A 10 5.577 0.381 -6.333 1.00 0.00 H new ATOM 0 HB2 ASP A 10 4.502 -1.363 -4.817 1.00 0.00 H new ATOM 0 HB3 ASP A 10 3.203 -1.491 -5.986 1.00 0.00 H new ATOM 188 N SER A 11 2.573 0.584 -7.732 1.00 0.00 N ATOM 189 CA SER A 11 1.812 0.835 -8.976 1.00 0.00 C ATOM 190 C SER A 11 2.221 2.162 -9.601 1.00 0.00 C ATOM 191 O SER A 11 2.085 2.364 -10.804 1.00 0.00 O ATOM 192 CB SER A 11 0.300 0.808 -8.681 1.00 0.00 C ATOM 193 OG SER A 11 -0.117 -0.490 -8.268 1.00 0.00 O ATOM 0 H SER A 11 1.983 0.534 -6.901 1.00 0.00 H new ATOM 0 HA SER A 11 2.041 0.046 -9.693 1.00 0.00 H new ATOM 0 HB2 SER A 11 0.065 1.534 -7.903 1.00 0.00 H new ATOM 0 HB3 SER A 11 -0.253 1.105 -9.572 1.00 0.00 H new ATOM 0 HG SER A 11 0.171 -0.648 -7.345 1.00 0.00 H new HETATM 199 N NH2 A 12 2.686 3.084 -8.776 1.00 0.00 N TER 202 NH2 A 12