USER MOD reduce.3.24.130724 H: found=0, std=0, add=79, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 79 hydrogens (0 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 Single : A 6 HIS : no HD1:sc= -2.22! C(o=-2.2!,f=-6.7!) USER MOD Single : A 8 LYS NZ :NH3+ 153:sc= -0.0283 (180deg=-0.308) USER MOD Single : A 14 MET CE :methyl -135:sc= -0.372 (180deg=-2.04!) USER MOD ----------------------------------------------------------------- ATOM 62 N GLY A 5 8.362 -30.073 17.660 1.00 0.29 N ATOM 63 CA GLY A 5 7.844 -29.038 18.547 1.00 0.33 C ATOM 64 C GLY A 5 8.838 -27.889 18.674 1.00 0.36 C ATOM 65 O GLY A 5 8.475 -26.722 18.534 1.00 0.46 O ATOM 0 HA2 GLY A 5 6.895 -28.664 18.162 1.00 0.33 H new ATOM 0 HA3 GLY A 5 7.644 -29.462 19.531 1.00 0.33 H new ATOM 69 N HIS A 6 10.096 -28.229 18.938 1.00 0.34 N ATOM 70 CA HIS A 6 11.137 -27.219 19.078 1.00 0.38 C ATOM 71 C HIS A 6 11.873 -27.029 17.757 1.00 0.35 C ATOM 72 O HIS A 6 12.853 -26.288 17.679 1.00 0.39 O ATOM 73 CB HIS A 6 12.131 -27.640 20.163 1.00 0.41 C ATOM 74 CG HIS A 6 12.774 -28.943 19.775 1.00 0.35 C ATOM 75 ND1 HIS A 6 12.053 -29.982 19.206 1.00 0.45 N ATOM 76 CD2 HIS A 6 14.068 -29.391 19.868 1.00 0.59 C ATOM 77 CE1 HIS A 6 12.911 -30.994 18.980 1.00 0.39 C ATOM 78 NE2 HIS A 6 14.152 -30.687 19.365 1.00 0.56 N ATOM 0 H HIS A 6 10.417 -29.190 19.058 1.00 0.34 H new ATOM 0 HA HIS A 6 10.670 -26.276 19.362 1.00 0.38 H new ATOM 0 HB2 HIS A 6 12.892 -26.871 20.292 1.00 0.41 H new ATOM 0 HB3 HIS A 6 11.619 -27.745 21.119 1.00 0.41 H new ATOM 0 HD2 HIS A 6 14.895 -28.825 20.270 1.00 0.59 H new ATOM 0 HE1 HIS A 6 12.630 -31.940 18.541 1.00 0.39 H new ATOM 0 HE2 HIS A 6 14.983 -31.275 19.304 1.00 0.56 H new ATOM 86 N LEU A 7 11.391 -27.705 16.718 1.00 0.31 N ATOM 87 CA LEU A 7 12.008 -27.607 15.400 1.00 0.32 C ATOM 88 C LEU A 7 11.584 -26.317 14.707 1.00 0.38 C ATOM 89 O LEU A 7 10.527 -25.760 15.004 1.00 0.65 O ATOM 90 CB LEU A 7 11.602 -28.807 14.544 1.00 0.32 C ATOM 91 CG LEU A 7 12.677 -29.892 14.637 1.00 0.26 C ATOM 92 CD1 LEU A 7 13.091 -30.078 16.098 1.00 0.29 C ATOM 93 CD2 LEU A 7 12.119 -31.210 14.094 1.00 0.22 C ATOM 0 H LEU A 7 10.580 -28.323 16.763 1.00 0.31 H new ATOM 0 HA LEU A 7 13.091 -27.600 15.524 1.00 0.32 H new ATOM 0 HB2 LEU A 7 10.644 -29.201 14.883 1.00 0.32 H new ATOM 0 HB3 LEU A 7 11.471 -28.499 13.507 1.00 0.32 H new ATOM 0 HG LEU A 7 13.545 -29.594 14.049 1.00 0.26 H new ATOM 0 HD11 LEU A 7 13.857 -30.851 16.164 1.00 0.29 H new ATOM 0 HD12 LEU A 7 13.488 -29.140 16.486 1.00 0.29 H new ATOM 0 HD13 LEU A 7 12.223 -30.376 16.687 1.00 0.29 H new ATOM 0 HD21 LEU A 7 12.884 -31.984 14.160 1.00 0.22 H new ATOM 0 HD22 LEU A 7 11.251 -31.507 14.682 1.00 0.22 H new ATOM 0 HD23 LEU A 7 11.824 -31.079 13.053 1.00 0.22 H new ATOM 105 N LYS A 8 12.416 -25.846 13.784 1.00 0.22 N ATOM 106 CA LYS A 8 12.115 -24.619 13.055 1.00 0.25 C ATOM 107 C LYS A 8 12.321 -24.820 11.557 1.00 0.28 C ATOM 108 O LYS A 8 13.419 -25.151 11.111 1.00 0.35 O ATOM 109 CB LYS A 8 13.018 -23.486 13.553 1.00 0.29 C ATOM 110 CG LYS A 8 12.559 -22.155 12.948 1.00 0.39 C ATOM 111 CD LYS A 8 13.062 -22.033 11.504 1.00 0.44 C ATOM 112 CE LYS A 8 13.795 -20.702 11.330 1.00 0.72 C ATOM 113 NZ LYS A 8 15.049 -20.716 12.137 1.00 1.07 N ATOM 0 H LYS A 8 13.297 -26.291 13.524 1.00 0.22 H new ATOM 0 HA LYS A 8 11.072 -24.357 13.231 1.00 0.25 H new ATOM 0 HB2 LYS A 8 12.984 -23.433 14.641 1.00 0.29 H new ATOM 0 HB3 LYS A 8 14.053 -23.685 13.276 1.00 0.29 H new ATOM 0 HG2 LYS A 8 11.471 -22.093 12.969 1.00 0.39 H new ATOM 0 HG3 LYS A 8 12.938 -21.325 13.545 1.00 0.39 H new ATOM 0 HD2 LYS A 8 13.730 -22.862 11.269 1.00 0.44 H new ATOM 0 HD3 LYS A 8 12.224 -22.092 10.809 1.00 0.44 H new ATOM 0 HE2 LYS A 8 14.029 -20.538 10.278 1.00 0.72 H new ATOM 0 HE3 LYS A 8 13.155 -19.878 11.647 1.00 0.72 H new ATOM 0 HZ1 LYS A 8 15.747 -20.078 11.705 1.00 1.07 H new ATOM 0 HZ2 LYS A 8 14.842 -20.398 13.105 1.00 1.07 H new ATOM 0 HZ3 LYS A 8 15.433 -21.682 12.164 1.00 1.07 H new ATOM 127 N GLY A 9 11.258 -24.616 10.786 1.00 0.29 N ATOM 128 CA GLY A 9 11.333 -24.777 9.339 1.00 0.33 C ATOM 129 C GLY A 9 10.657 -26.071 8.898 1.00 0.29 C ATOM 130 O GLY A 9 10.220 -26.869 9.727 1.00 0.31 O ATOM 0 H GLY A 9 10.340 -24.341 11.136 1.00 0.29 H new ATOM 0 HA2 GLY A 9 10.856 -23.928 8.850 1.00 0.33 H new ATOM 0 HA3 GLY A 9 12.376 -24.782 9.023 1.00 0.33 H new ATOM 134 N ARG A 10 10.574 -26.271 7.587 1.00 0.37 N ATOM 135 CA ARG A 10 9.950 -27.473 7.044 1.00 0.34 C ATOM 136 C ARG A 10 10.270 -28.682 7.918 1.00 0.32 C ATOM 137 O ARG A 10 9.568 -29.694 7.875 1.00 0.52 O ATOM 138 CB ARG A 10 10.451 -27.723 5.620 1.00 0.34 C ATOM 139 CG ARG A 10 10.146 -26.502 4.750 1.00 0.37 C ATOM 140 CD ARG A 10 9.926 -26.945 3.303 1.00 0.42 C ATOM 141 NE ARG A 10 11.099 -27.660 2.809 1.00 0.61 N ATOM 142 CZ ARG A 10 11.177 -28.061 1.544 1.00 0.68 C ATOM 143 NH1 ARG A 10 10.195 -27.817 0.720 1.00 0.42 N ATOM 144 NH2 ARG A 10 12.236 -28.699 1.127 1.00 1.18 N ATOM 0 H ARG A 10 10.928 -25.622 6.885 1.00 0.37 H new ATOM 0 HA ARG A 10 8.870 -27.325 7.028 1.00 0.34 H new ATOM 0 HB2 ARG A 10 11.523 -27.917 5.629 1.00 0.34 H new ATOM 0 HB3 ARG A 10 9.970 -28.608 5.204 1.00 0.34 H new ATOM 0 HG2 ARG A 10 9.259 -25.990 5.123 1.00 0.37 H new ATOM 0 HG3 ARG A 10 10.970 -25.791 4.802 1.00 0.37 H new ATOM 0 HD2 ARG A 10 9.047 -27.587 3.242 1.00 0.42 H new ATOM 0 HD3 ARG A 10 9.730 -26.076 2.675 1.00 0.42 H new ATOM 0 HE ARG A 10 11.872 -27.855 3.445 1.00 0.61 H new ATOM 0 HH11 ARG A 10 9.367 -27.318 1.046 1.00 0.42 H new ATOM 0 HH12 ARG A 10 10.255 -28.125 -0.251 1.00 0.42 H new ATOM 0 HH21 ARG A 10 13.003 -28.890 1.772 1.00 1.18 H new ATOM 0 HH22 ARG A 10 12.297 -29.007 0.157 1.00 1.18 H new ATOM 158 N GLU A 11 11.333 -28.573 8.706 1.00 0.16 N ATOM 159 CA GLU A 11 11.738 -29.663 9.585 1.00 0.16 C ATOM 160 C GLU A 11 10.534 -30.233 10.329 1.00 0.17 C ATOM 161 O GLU A 11 10.336 -31.447 10.369 1.00 0.31 O ATOM 162 CB GLU A 11 12.772 -29.164 10.594 1.00 0.19 C ATOM 163 CG GLU A 11 14.063 -28.791 9.863 1.00 0.36 C ATOM 164 CD GLU A 11 15.249 -28.891 10.818 1.00 0.79 C ATOM 165 OE1 GLU A 11 15.190 -28.276 11.869 1.00 1.12 O ATOM 166 OE2 GLU A 11 16.199 -29.579 10.481 1.00 1.55 O ATOM 0 H GLU A 11 11.927 -27.745 8.754 1.00 0.16 H new ATOM 0 HA GLU A 11 12.177 -30.451 8.973 1.00 0.16 H new ATOM 0 HB2 GLU A 11 12.383 -28.299 11.131 1.00 0.19 H new ATOM 0 HB3 GLU A 11 12.973 -29.936 11.337 1.00 0.19 H new ATOM 0 HG2 GLU A 11 14.214 -29.455 9.012 1.00 0.36 H new ATOM 0 HG3 GLU A 11 13.988 -27.778 9.468 1.00 0.36 H new ATOM 173 N ILE A 12 9.736 -29.351 10.921 1.00 0.13 N ATOM 174 CA ILE A 12 8.557 -29.782 11.666 1.00 0.13 C ATOM 175 C ILE A 12 7.366 -29.977 10.731 1.00 0.14 C ATOM 176 O ILE A 12 6.458 -30.755 11.024 1.00 0.21 O ATOM 177 CB ILE A 12 8.204 -28.745 12.732 1.00 0.15 C ATOM 178 CG1 ILE A 12 7.027 -29.253 13.567 1.00 0.18 C ATOM 179 CG2 ILE A 12 7.817 -27.426 12.058 1.00 0.20 C ATOM 180 CD1 ILE A 12 6.791 -28.310 14.747 1.00 0.31 C ATOM 0 H ILE A 12 9.881 -28.342 10.901 1.00 0.13 H new ATOM 0 HA ILE A 12 8.786 -30.734 12.145 1.00 0.13 H new ATOM 0 HB ILE A 12 9.067 -28.583 13.378 1.00 0.15 H new ATOM 0 HG12 ILE A 12 6.130 -29.313 12.951 1.00 0.18 H new ATOM 0 HG13 ILE A 12 7.233 -30.260 13.929 1.00 0.18 H new ATOM 0 HG21 ILE A 12 7.566 -26.688 12.820 1.00 0.20 H new ATOM 0 HG22 ILE A 12 8.654 -27.062 11.463 1.00 0.20 H new ATOM 0 HG23 ILE A 12 6.955 -27.587 11.411 1.00 0.20 H new ATOM 0 HD11 ILE A 12 5.952 -28.673 15.341 1.00 0.31 H new ATOM 0 HD12 ILE A 12 7.686 -28.273 15.368 1.00 0.31 H new ATOM 0 HD13 ILE A 12 6.566 -27.311 14.375 1.00 0.31 H new ATOM 192 N GLY A 13 7.373 -29.263 9.611 1.00 0.13 N ATOM 193 CA GLY A 13 6.283 -29.365 8.647 1.00 0.18 C ATOM 194 C GLY A 13 6.365 -30.667 7.859 1.00 0.16 C ATOM 195 O GLY A 13 5.385 -31.093 7.246 1.00 0.29 O ATOM 0 H GLY A 13 8.114 -28.613 9.349 1.00 0.13 H new ATOM 0 HA2 GLY A 13 5.327 -29.312 9.168 1.00 0.18 H new ATOM 0 HA3 GLY A 13 6.320 -28.519 7.961 1.00 0.18 H new ATOM 199 N MET A 14 7.536 -31.295 7.872 1.00 0.15 N ATOM 200 CA MET A 14 7.726 -32.547 7.147 1.00 0.13 C ATOM 201 C MET A 14 7.768 -33.730 8.110 1.00 0.15 C ATOM 202 O MET A 14 6.928 -34.627 8.040 1.00 0.21 O ATOM 203 CB MET A 14 9.027 -32.493 6.344 1.00 0.16 C ATOM 204 CG MET A 14 8.963 -31.333 5.348 1.00 0.20 C ATOM 205 SD MET A 14 7.492 -31.509 4.308 1.00 0.32 S ATOM 206 CE MET A 14 6.817 -29.853 4.587 1.00 0.45 C ATOM 0 H MET A 14 8.361 -30.962 8.371 1.00 0.15 H new ATOM 0 HA MET A 14 6.884 -32.680 6.468 1.00 0.13 H new ATOM 0 HB2 MET A 14 9.876 -32.364 7.015 1.00 0.16 H new ATOM 0 HB3 MET A 14 9.179 -33.433 5.814 1.00 0.16 H new ATOM 0 HG2 MET A 14 8.932 -30.383 5.882 1.00 0.20 H new ATOM 0 HG3 MET A 14 9.860 -31.322 4.729 1.00 0.20 H new ATOM 0 HE1 MET A 14 5.746 -29.924 4.779 1.00 0.45 H new ATOM 0 HE2 MET A 14 7.311 -29.399 5.446 1.00 0.45 H new ATOM 0 HE3 MET A 14 6.987 -29.237 3.704 1.00 0.45 H new