USER MOD reduce.3.24.130724 H: found=0, std=0, add=79, rem=0, adj=1 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= -0.18 X(o=-0.18,f=-0.24) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 MET CE :methyl -124:sc= -0.345 (180deg=-2.12) USER MOD ----------------------------------------------------------------- ATOM 62 N GLY A 5 8.298 -29.032 18.067 1.00 0.26 N ATOM 63 CA GLY A 5 7.905 -27.714 18.552 1.00 0.31 C ATOM 64 C GLY A 5 9.105 -26.775 18.616 1.00 0.31 C ATOM 65 O GLY A 5 8.974 -25.569 18.410 1.00 0.41 O ATOM 0 HA2 GLY A 5 7.144 -27.293 17.895 1.00 0.31 H new ATOM 0 HA3 GLY A 5 7.457 -27.805 19.541 1.00 0.31 H new ATOM 69 N HIS A 6 10.276 -27.336 18.902 1.00 0.28 N ATOM 70 CA HIS A 6 11.493 -26.538 18.990 1.00 0.28 C ATOM 71 C HIS A 6 12.254 -26.572 17.668 1.00 0.27 C ATOM 72 O HIS A 6 13.348 -26.019 17.556 1.00 0.41 O ATOM 73 CB HIS A 6 12.389 -27.072 20.110 1.00 0.31 C ATOM 74 CG HIS A 6 11.579 -27.947 21.027 1.00 0.37 C ATOM 75 ND1 HIS A 6 11.698 -29.328 21.028 1.00 0.65 N ATOM 76 CD2 HIS A 6 10.633 -27.651 21.978 1.00 0.50 C ATOM 77 CE1 HIS A 6 10.846 -29.808 21.952 1.00 0.82 C ATOM 78 NE2 HIS A 6 10.172 -28.829 22.561 1.00 0.77 N ATOM 0 H HIS A 6 10.407 -28.333 19.076 1.00 0.28 H new ATOM 0 HA HIS A 6 11.213 -25.508 19.209 1.00 0.28 H new ATOM 0 HB2 HIS A 6 13.218 -27.639 19.687 1.00 0.31 H new ATOM 0 HB3 HIS A 6 12.822 -26.243 20.670 1.00 0.31 H new ATOM 0 HD2 HIS A 6 10.298 -26.657 22.234 1.00 0.50 H new ATOM 0 HE1 HIS A 6 10.722 -30.858 22.174 1.00 0.82 H new ATOM 0 HE2 HIS A 6 9.470 -28.924 23.295 1.00 0.77 H new ATOM 86 N LEU A 7 11.666 -27.225 16.670 1.00 0.34 N ATOM 87 CA LEU A 7 12.297 -27.326 15.359 1.00 0.33 C ATOM 88 C LEU A 7 11.982 -26.094 14.517 1.00 0.36 C ATOM 89 O LEU A 7 11.128 -25.284 14.879 1.00 0.46 O ATOM 90 CB LEU A 7 11.803 -28.581 14.637 1.00 0.32 C ATOM 91 CG LEU A 7 12.824 -29.706 14.812 1.00 0.32 C ATOM 92 CD1 LEU A 7 13.215 -29.821 16.286 1.00 0.35 C ATOM 93 CD2 LEU A 7 12.210 -31.028 14.344 1.00 0.29 C ATOM 0 H LEU A 7 10.760 -27.689 16.743 1.00 0.34 H new ATOM 0 HA LEU A 7 13.376 -27.390 15.499 1.00 0.33 H new ATOM 0 HB2 LEU A 7 10.837 -28.887 15.038 1.00 0.32 H new ATOM 0 HB3 LEU A 7 11.657 -28.370 13.578 1.00 0.32 H new ATOM 0 HG LEU A 7 13.711 -29.484 14.219 1.00 0.32 H new ATOM 0 HD11 LEU A 7 13.943 -30.623 16.408 1.00 0.35 H new ATOM 0 HD12 LEU A 7 13.652 -28.880 16.621 1.00 0.35 H new ATOM 0 HD13 LEU A 7 12.329 -30.041 16.881 1.00 0.35 H new ATOM 0 HD21 LEU A 7 12.937 -31.831 14.468 1.00 0.29 H new ATOM 0 HD22 LEU A 7 11.322 -31.247 14.937 1.00 0.29 H new ATOM 0 HD23 LEU A 7 11.933 -30.949 13.293 1.00 0.29 H new ATOM 105 N LYS A 8 12.676 -25.958 13.390 1.00 0.34 N ATOM 106 CA LYS A 8 12.460 -24.818 12.506 1.00 0.38 C ATOM 107 C LYS A 8 12.583 -25.240 11.044 1.00 0.35 C ATOM 108 O LYS A 8 13.566 -25.868 10.650 1.00 0.39 O ATOM 109 CB LYS A 8 13.483 -23.720 12.810 1.00 0.43 C ATOM 110 CG LYS A 8 13.053 -22.415 12.137 1.00 0.41 C ATOM 111 CD LYS A 8 13.648 -22.342 10.729 1.00 0.39 C ATOM 112 CE LYS A 8 13.447 -20.934 10.162 1.00 0.37 C ATOM 113 NZ LYS A 8 14.722 -20.169 10.271 1.00 0.51 N ATOM 0 H LYS A 8 13.386 -26.617 13.070 1.00 0.34 H new ATOM 0 HA LYS A 8 11.454 -24.436 12.678 1.00 0.38 H new ATOM 0 HB2 LYS A 8 13.566 -23.575 13.887 1.00 0.43 H new ATOM 0 HB3 LYS A 8 14.468 -24.018 12.452 1.00 0.43 H new ATOM 0 HG2 LYS A 8 11.965 -22.362 12.086 1.00 0.41 H new ATOM 0 HG3 LYS A 8 13.387 -21.562 12.728 1.00 0.41 H new ATOM 0 HD2 LYS A 8 14.710 -22.585 10.758 1.00 0.39 H new ATOM 0 HD3 LYS A 8 13.170 -23.078 10.082 1.00 0.39 H new ATOM 0 HE2 LYS A 8 13.133 -20.991 9.120 1.00 0.37 H new ATOM 0 HE3 LYS A 8 12.654 -20.421 10.706 1.00 0.37 H new ATOM 0 HZ1 LYS A 8 14.587 -19.212 9.886 1.00 0.51 H new ATOM 0 HZ2 LYS A 8 15.003 -20.104 11.270 1.00 0.51 H new ATOM 0 HZ3 LYS A 8 15.466 -20.657 9.733 1.00 0.51 H new ATOM 127 N GLY A 9 11.580 -24.890 10.246 1.00 0.33 N ATOM 128 CA GLY A 9 11.588 -25.235 8.829 1.00 0.34 C ATOM 129 C GLY A 9 10.788 -26.507 8.570 1.00 0.24 C ATOM 130 O GLY A 9 10.370 -27.191 9.505 1.00 0.35 O ATOM 0 H GLY A 9 10.757 -24.372 10.553 1.00 0.33 H new ATOM 0 HA2 GLY A 9 11.168 -24.413 8.249 1.00 0.34 H new ATOM 0 HA3 GLY A 9 12.615 -25.372 8.491 1.00 0.34 H new ATOM 134 N ARG A 10 10.577 -26.817 7.295 1.00 0.26 N ATOM 135 CA ARG A 10 9.824 -28.010 6.921 1.00 0.33 C ATOM 136 C ARG A 10 10.068 -29.135 7.922 1.00 0.34 C ATOM 137 O ARG A 10 9.233 -30.024 8.088 1.00 0.56 O ATOM 138 CB ARG A 10 10.237 -28.475 5.522 1.00 0.41 C ATOM 139 CG ARG A 10 10.186 -27.293 4.551 1.00 0.22 C ATOM 140 CD ARG A 10 10.130 -27.810 3.112 1.00 0.33 C ATOM 141 NE ARG A 10 11.472 -28.140 2.642 1.00 0.47 N ATOM 142 CZ ARG A 10 11.941 -29.382 2.713 1.00 0.53 C ATOM 143 NH1 ARG A 10 11.197 -30.335 3.205 1.00 0.43 N ATOM 144 NH2 ARG A 10 13.147 -29.649 2.290 1.00 0.77 N ATOM 0 H ARG A 10 10.914 -26.263 6.508 1.00 0.26 H new ATOM 0 HA ARG A 10 8.763 -27.759 6.923 1.00 0.33 H new ATOM 0 HB2 ARG A 10 11.243 -28.893 5.549 1.00 0.41 H new ATOM 0 HB3 ARG A 10 9.572 -29.268 5.180 1.00 0.41 H new ATOM 0 HG2 ARG A 10 9.312 -26.676 4.760 1.00 0.22 H new ATOM 0 HG3 ARG A 10 11.063 -26.660 4.687 1.00 0.22 H new ATOM 0 HD2 ARG A 10 9.491 -28.692 3.059 1.00 0.33 H new ATOM 0 HD3 ARG A 10 9.685 -27.055 2.464 1.00 0.33 H new ATOM 0 HE ARG A 10 12.061 -27.404 2.252 1.00 0.47 H new ATOM 0 HH11 ARG A 10 10.255 -30.127 3.535 1.00 0.43 H new ATOM 0 HH12 ARG A 10 11.558 -31.287 3.259 1.00 0.43 H new ATOM 0 HH21 ARG A 10 13.729 -28.905 1.905 1.00 0.77 H new ATOM 0 HH22 ARG A 10 13.507 -30.602 2.344 1.00 0.77 H new ATOM 158 N GLU A 11 11.218 -29.090 8.587 1.00 0.30 N ATOM 159 CA GLU A 11 11.564 -30.112 9.568 1.00 0.33 C ATOM 160 C GLU A 11 10.352 -30.477 10.418 1.00 0.28 C ATOM 161 O GLU A 11 10.018 -31.652 10.568 1.00 0.40 O ATOM 162 CB GLU A 11 12.689 -29.607 10.474 1.00 0.36 C ATOM 163 CG GLU A 11 14.023 -30.202 10.018 1.00 0.46 C ATOM 164 CD GLU A 11 14.161 -31.629 10.536 1.00 0.55 C ATOM 165 OE1 GLU A 11 13.476 -31.961 11.490 1.00 0.42 O ATOM 166 OE2 GLU A 11 14.949 -32.370 9.974 1.00 1.27 O ATOM 0 H GLU A 11 11.922 -28.362 8.466 1.00 0.30 H new ATOM 0 HA GLU A 11 11.898 -31.001 9.032 1.00 0.33 H new ATOM 0 HB2 GLU A 11 12.735 -28.518 10.441 1.00 0.36 H new ATOM 0 HB3 GLU A 11 12.489 -29.887 11.508 1.00 0.36 H new ATOM 0 HG2 GLU A 11 14.081 -30.194 8.930 1.00 0.46 H new ATOM 0 HG3 GLU A 11 14.848 -29.591 10.386 1.00 0.46 H new ATOM 173 N ILE A 12 9.696 -29.462 10.974 1.00 0.17 N ATOM 174 CA ILE A 12 8.522 -29.691 11.809 1.00 0.21 C ATOM 175 C ILE A 12 7.264 -29.793 10.953 1.00 0.23 C ATOM 176 O ILE A 12 6.290 -30.441 11.338 1.00 0.34 O ATOM 177 CB ILE A 12 8.365 -28.549 12.813 1.00 0.25 C ATOM 178 CG1 ILE A 12 7.111 -28.784 13.659 1.00 0.31 C ATOM 179 CG2 ILE A 12 8.234 -27.221 12.063 1.00 0.28 C ATOM 180 CD1 ILE A 12 7.084 -27.790 14.821 1.00 0.45 C ATOM 0 H ILE A 12 9.955 -28.482 10.863 1.00 0.17 H new ATOM 0 HA ILE A 12 8.660 -30.630 12.344 1.00 0.21 H new ATOM 0 HB ILE A 12 9.240 -28.513 13.461 1.00 0.25 H new ATOM 0 HG12 ILE A 12 6.218 -28.666 13.045 1.00 0.31 H new ATOM 0 HG13 ILE A 12 7.103 -29.805 14.040 1.00 0.31 H new ATOM 0 HG21 ILE A 12 8.122 -26.408 12.780 1.00 0.28 H new ATOM 0 HG22 ILE A 12 9.127 -27.054 11.461 1.00 0.28 H new ATOM 0 HG23 ILE A 12 7.359 -27.255 11.413 1.00 0.28 H new ATOM 0 HD11 ILE A 12 6.191 -27.958 15.423 1.00 0.45 H new ATOM 0 HD12 ILE A 12 7.970 -27.930 15.440 1.00 0.45 H new ATOM 0 HD13 ILE A 12 7.072 -26.773 14.429 1.00 0.45 H new ATOM 192 N GLY A 13 7.290 -29.148 9.791 1.00 0.21 N ATOM 193 CA GLY A 13 6.144 -29.172 8.891 1.00 0.24 C ATOM 194 C GLY A 13 6.012 -30.531 8.209 1.00 0.23 C ATOM 195 O GLY A 13 5.008 -30.812 7.555 1.00 0.27 O ATOM 0 H GLY A 13 8.086 -28.607 9.453 1.00 0.21 H new ATOM 0 HA2 GLY A 13 5.234 -28.951 9.449 1.00 0.24 H new ATOM 0 HA3 GLY A 13 6.253 -28.392 8.137 1.00 0.24 H new ATOM 199 N MET A 14 7.031 -31.369 8.364 1.00 0.26 N ATOM 200 CA MET A 14 7.017 -32.695 7.754 1.00 0.23 C ATOM 201 C MET A 14 6.877 -33.779 8.818 1.00 0.16 C ATOM 202 O MET A 14 6.018 -34.655 8.714 1.00 0.26 O ATOM 203 CB MET A 14 8.306 -32.917 6.962 1.00 0.29 C ATOM 204 CG MET A 14 8.395 -31.890 5.832 1.00 0.31 C ATOM 205 SD MET A 14 6.996 -32.109 4.706 1.00 0.41 S ATOM 206 CE MET A 14 6.406 -30.398 4.742 1.00 0.31 C ATOM 0 H MET A 14 7.871 -31.157 8.902 1.00 0.26 H new ATOM 0 HA MET A 14 6.161 -32.754 7.082 1.00 0.23 H new ATOM 0 HB2 MET A 14 9.170 -32.825 7.620 1.00 0.29 H new ATOM 0 HB3 MET A 14 8.324 -33.927 6.552 1.00 0.29 H new ATOM 0 HG2 MET A 14 8.390 -30.880 6.243 1.00 0.31 H new ATOM 0 HG3 MET A 14 9.333 -32.010 5.291 1.00 0.31 H new ATOM 0 HE1 MET A 14 5.360 -30.380 5.049 1.00 0.31 H new ATOM 0 HE2 MET A 14 7.002 -29.822 5.450 1.00 0.31 H new ATOM 0 HE3 MET A 14 6.500 -29.960 3.748 1.00 0.31 H new