USER MOD reduce.3.24.130724 H: found=0, std=0, add=108, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 111 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 Set 1.1: A 5 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 GLY N :NH3+ -119:sc= 0.159 (180deg=0) USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 LYS NZ :NH3+ 164:sc= -0.0195 (180deg=-0.269) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -28.584 -6.191 -2.896 1.00 0.00 N ATOM 2 CA GLY A 1 -29.017 -5.299 -1.797 1.00 0.00 C ATOM 3 C GLY A 1 -27.865 -4.498 -1.285 1.00 0.00 C ATOM 4 O GLY A 1 -26.744 -4.690 -1.718 1.00 0.00 O ATOM 0 H1 GLY A 1 -29.102 -5.948 -3.765 1.00 0.00 H new ATOM 0 H2 GLY A 1 -27.563 -6.073 -3.057 1.00 0.00 H new ATOM 0 H3 GLY A 1 -28.782 -7.179 -2.640 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -29.802 -4.631 -2.151 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -29.444 -5.891 -0.987 1.00 0.00 H new ATOM 10 N GLU A 2 -28.154 -3.608 -0.369 1.00 0.00 N ATOM 11 CA GLU A 2 -27.086 -2.739 0.226 1.00 0.00 C ATOM 12 C GLU A 2 -26.082 -3.609 0.995 1.00 0.00 C ATOM 13 O GLU A 2 -24.886 -3.402 0.925 1.00 0.00 O ATOM 14 CB GLU A 2 -27.746 -1.722 1.173 1.00 0.00 C ATOM 15 CG GLU A 2 -26.742 -0.599 1.513 1.00 0.00 C ATOM 16 CD GLU A 2 -27.288 0.229 2.689 1.00 0.00 C ATOM 17 OE1 GLU A 2 -27.014 -0.175 3.808 1.00 0.00 O ATOM 18 OE2 GLU A 2 -27.948 1.215 2.404 1.00 0.00 O ATOM 0 H GLU A 2 -29.092 -3.443 -0.003 1.00 0.00 H new ATOM 0 HA GLU A 2 -26.553 -2.208 -0.562 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -28.635 -1.299 0.705 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -28.073 -2.220 2.086 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -25.774 -1.027 1.773 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -26.585 0.040 0.644 1.00 0.00 H new ATOM 59 N TYR A 5 -23.838 -4.958 -1.256 1.00 0.00 N ATOM 60 CA TYR A 5 -22.998 -3.830 -1.753 1.00 0.00 C ATOM 61 C TYR A 5 -21.963 -3.398 -0.702 1.00 0.00 C ATOM 62 O TYR A 5 -21.119 -2.570 -0.983 1.00 0.00 O ATOM 63 CB TYR A 5 -23.934 -2.655 -2.112 1.00 0.00 C ATOM 64 CG TYR A 5 -23.257 -1.777 -3.176 1.00 0.00 C ATOM 65 CD1 TYR A 5 -23.067 -2.247 -4.462 1.00 0.00 C ATOM 66 CD2 TYR A 5 -22.825 -0.505 -2.861 1.00 0.00 C ATOM 67 CE1 TYR A 5 -22.454 -1.458 -5.413 1.00 0.00 C ATOM 68 CE2 TYR A 5 -22.213 0.284 -3.813 1.00 0.00 C ATOM 69 CZ TYR A 5 -22.023 -0.188 -5.095 1.00 0.00 C ATOM 70 OH TYR A 5 -21.408 0.600 -6.048 1.00 0.00 O ATOM 0 HA TYR A 5 -22.441 -4.151 -2.634 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -24.885 -3.033 -2.487 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -24.154 -2.065 -1.222 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -23.401 -3.240 -4.724 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -22.967 -0.124 -1.861 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -22.311 -1.838 -6.414 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -21.880 1.278 -3.553 1.00 0.00 H new ATOM 0 HH TYR A 5 -21.170 1.465 -5.653 1.00 0.00 H new ATOM 80 N GLN A 6 -22.060 -3.970 0.475 1.00 0.00 N ATOM 81 CA GLN A 6 -21.105 -3.639 1.581 1.00 0.00 C ATOM 82 C GLN A 6 -19.704 -4.106 1.146 1.00 0.00 C ATOM 83 O GLN A 6 -18.701 -3.530 1.522 1.00 0.00 O ATOM 84 CB GLN A 6 -21.552 -4.376 2.856 1.00 0.00 C ATOM 85 CG GLN A 6 -20.871 -3.745 4.085 1.00 0.00 C ATOM 86 CD GLN A 6 -21.099 -4.648 5.302 1.00 0.00 C ATOM 87 OE1 GLN A 6 -22.080 -4.526 6.008 1.00 0.00 O ATOM 88 NE2 GLN A 6 -20.216 -5.567 5.581 1.00 0.00 N ATOM 0 H GLN A 6 -22.769 -4.661 0.719 1.00 0.00 H new ATOM 0 HA GLN A 6 -21.086 -2.569 1.786 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -22.636 -4.320 2.959 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -21.293 -5.433 2.787 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -19.803 -3.623 3.902 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -21.278 -2.751 4.272 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -19.390 -5.676 4.993 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -20.352 -6.177 6.387 1.00 0.00 H new ATOM 97 N LYS A 7 -19.698 -5.152 0.356 1.00 0.00 N ATOM 98 CA LYS A 7 -18.422 -5.726 -0.163 1.00 0.00 C ATOM 99 C LYS A 7 -17.862 -4.696 -1.157 1.00 0.00 C ATOM 100 O LYS A 7 -16.683 -4.402 -1.165 1.00 0.00 O ATOM 101 CB LYS A 7 -18.733 -7.062 -0.864 1.00 0.00 C ATOM 102 CG LYS A 7 -17.417 -7.746 -1.284 1.00 0.00 C ATOM 103 CD LYS A 7 -17.721 -9.052 -2.048 1.00 0.00 C ATOM 104 CE LYS A 7 -16.426 -9.578 -2.695 1.00 0.00 C ATOM 105 NZ LYS A 7 -15.373 -9.783 -1.657 1.00 0.00 N ATOM 0 H LYS A 7 -20.539 -5.639 0.045 1.00 0.00 H new ATOM 0 HA LYS A 7 -17.697 -5.922 0.627 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -19.295 -7.713 -0.194 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -19.359 -6.888 -1.739 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -16.833 -7.074 -1.913 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -16.813 -7.963 -0.403 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -18.130 -9.798 -1.367 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -18.476 -8.872 -2.813 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -16.625 -10.517 -3.211 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -16.073 -8.871 -3.445 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -14.615 -10.380 -2.045 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -14.979 -8.863 -1.375 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -15.790 -10.250 -0.827 1.00 0.00 H new ATOM 119 N MET A 8 -18.759 -4.182 -1.964 1.00 0.00 N ATOM 120 CA MET A 8 -18.388 -3.164 -2.991 1.00 0.00 C ATOM 121 C MET A 8 -17.897 -1.892 -2.289 1.00 0.00 C ATOM 122 O MET A 8 -17.052 -1.188 -2.807 1.00 0.00 O ATOM 123 CB MET A 8 -19.631 -2.849 -3.859 1.00 0.00 C ATOM 124 CG MET A 8 -19.442 -3.431 -5.268 1.00 0.00 C ATOM 125 SD MET A 8 -18.033 -2.827 -6.231 1.00 0.00 S ATOM 126 CE MET A 8 -18.778 -1.291 -6.835 1.00 0.00 C ATOM 0 H MET A 8 -19.748 -4.431 -1.952 1.00 0.00 H new ATOM 0 HA MET A 8 -17.591 -3.547 -3.629 1.00 0.00 H new ATOM 0 HB2 MET A 8 -20.524 -3.271 -3.398 1.00 0.00 H new ATOM 0 HB3 MET A 8 -19.781 -1.771 -3.918 1.00 0.00 H new ATOM 0 HG2 MET A 8 -19.350 -4.513 -5.177 1.00 0.00 H new ATOM 0 HG3 MET A 8 -20.350 -3.236 -5.839 1.00 0.00 H new ATOM 0 HE1 MET A 8 -18.060 -0.760 -7.460 1.00 0.00 H new ATOM 0 HE2 MET A 8 -19.667 -1.524 -7.421 1.00 0.00 H new ATOM 0 HE3 MET A 8 -19.056 -0.664 -5.988 1.00 0.00 H new ATOM 136 N LEU A 9 -18.450 -1.643 -1.126 1.00 0.00 N ATOM 137 CA LEU A 9 -18.073 -0.445 -0.324 1.00 0.00 C ATOM 138 C LEU A 9 -16.612 -0.512 0.128 1.00 0.00 C ATOM 139 O LEU A 9 -16.001 0.509 0.376 1.00 0.00 O ATOM 140 CB LEU A 9 -19.047 -0.384 0.869 1.00 0.00 C ATOM 141 CG LEU A 9 -20.239 0.595 0.621 1.00 0.00 C ATOM 142 CD1 LEU A 9 -19.961 1.928 1.347 1.00 0.00 C ATOM 143 CD2 LEU A 9 -20.534 0.887 -0.879 1.00 0.00 C ATOM 0 H LEU A 9 -19.160 -2.234 -0.694 1.00 0.00 H new ATOM 0 HA LEU A 9 -18.151 0.464 -0.921 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -19.437 -1.383 1.067 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -18.504 -0.071 1.761 1.00 0.00 H new ATOM 0 HG LEU A 9 -21.125 0.096 1.014 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -20.790 2.615 1.177 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -19.855 1.745 2.416 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -19.041 2.367 0.961 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -21.376 1.575 -0.957 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -19.655 1.335 -1.342 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -20.778 -0.044 -1.390 1.00 0.00 H new ATOM 172 N ASN A 11 -14.333 -1.806 -1.718 1.00 0.00 N ATOM 173 CA ASN A 11 -13.675 -1.506 -3.025 1.00 0.00 C ATOM 174 C ASN A 11 -14.231 -0.208 -3.642 1.00 0.00 C ATOM 175 O ASN A 11 -13.946 0.082 -4.789 1.00 0.00 O ATOM 176 CB ASN A 11 -13.922 -2.714 -3.957 1.00 0.00 C ATOM 177 CG ASN A 11 -12.631 -3.081 -4.695 1.00 0.00 C ATOM 178 OD1 ASN A 11 -11.729 -3.672 -4.137 1.00 0.00 O ATOM 179 ND2 ASN A 11 -12.502 -2.749 -5.950 1.00 0.00 N ATOM 0 HA ASN A 11 -12.606 -1.350 -2.882 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -14.273 -3.567 -3.375 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -14.706 -2.475 -4.676 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -11.648 -2.986 -6.455 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -13.255 -2.252 -6.426 1.00 0.00 H new ATOM 186 N LEU A 12 -15.003 0.535 -2.880 1.00 0.00 N ATOM 187 CA LEU A 12 -15.587 1.814 -3.404 1.00 0.00 C ATOM 188 C LEU A 12 -14.445 2.785 -3.687 1.00 0.00 C ATOM 189 O LEU A 12 -14.435 3.444 -4.707 1.00 0.00 O ATOM 190 CB LEU A 12 -16.597 2.375 -2.332 1.00 0.00 C ATOM 191 CG LEU A 12 -16.141 3.656 -1.553 1.00 0.00 C ATOM 192 CD1 LEU A 12 -16.337 4.926 -2.423 1.00 0.00 C ATOM 193 CD2 LEU A 12 -17.000 3.792 -0.277 1.00 0.00 C ATOM 0 H LEU A 12 -15.254 0.310 -1.917 1.00 0.00 H new ATOM 0 HA LEU A 12 -16.135 1.660 -4.334 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -17.540 2.596 -2.833 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -16.799 1.587 -1.607 1.00 0.00 H new ATOM 0 HG LEU A 12 -15.085 3.559 -1.302 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -16.014 5.804 -1.863 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -15.744 4.838 -3.334 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -17.390 5.029 -2.684 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -16.693 4.680 0.275 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -18.051 3.882 -0.553 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -16.864 2.910 0.349 1.00 0.00 H new ATOM 205 N ARG A 13 -13.519 2.831 -2.762 1.00 0.00 N ATOM 206 CA ARG A 13 -12.335 3.733 -2.905 1.00 0.00 C ATOM 207 C ARG A 13 -11.634 3.337 -4.209 1.00 0.00 C ATOM 208 O ARG A 13 -11.209 4.174 -4.982 1.00 0.00 O ATOM 209 CB ARG A 13 -11.409 3.526 -1.685 1.00 0.00 C ATOM 210 CG ARG A 13 -10.877 4.891 -1.181 1.00 0.00 C ATOM 211 CD ARG A 13 -10.514 4.801 0.317 1.00 0.00 C ATOM 212 NE ARG A 13 -11.729 5.155 1.124 1.00 0.00 N ATOM 213 CZ ARG A 13 -12.517 4.251 1.659 1.00 0.00 C ATOM 214 NH1 ARG A 13 -12.283 2.973 1.517 1.00 0.00 N ATOM 215 NH2 ARG A 13 -13.546 4.670 2.342 1.00 0.00 N ATOM 0 H ARG A 13 -13.533 2.277 -1.906 1.00 0.00 H new ATOM 0 HA ARG A 13 -12.615 4.786 -2.941 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -11.954 3.022 -0.887 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -10.574 2.880 -1.958 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -10.000 5.183 -1.758 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -11.631 5.663 -1.334 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -10.175 3.795 0.565 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -9.694 5.480 0.549 1.00 0.00 H new ATOM 0 HE ARG A 13 -11.952 6.141 1.263 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -11.474 2.659 0.981 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -12.910 2.289 1.942 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -13.716 5.670 2.446 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -14.181 3.997 2.772 1.00 0.00 H new ATOM 246 N ALA A 15 -13.026 1.936 -6.680 1.00 0.00 N ATOM 247 CA ALA A 15 -13.903 2.253 -7.848 1.00 0.00 C ATOM 248 C ALA A 15 -13.475 3.591 -8.466 1.00 0.00 C ATOM 249 O ALA A 15 -13.515 3.756 -9.671 1.00 0.00 O ATOM 250 CB ALA A 15 -15.363 2.328 -7.372 1.00 0.00 C ATOM 0 HA ALA A 15 -13.811 1.474 -8.605 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -16.010 2.559 -8.218 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -15.655 1.370 -6.943 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -15.460 3.109 -6.617 1.00 0.00 H new ATOM 256 N GLU A 16 -13.074 4.503 -7.613 1.00 0.00 N ATOM 257 CA GLU A 16 -12.627 5.846 -8.094 1.00 0.00 C ATOM 258 C GLU A 16 -11.298 5.691 -8.838 1.00 0.00 C ATOM 259 O GLU A 16 -11.068 6.352 -9.830 1.00 0.00 O ATOM 260 CB GLU A 16 -12.435 6.798 -6.896 1.00 0.00 C ATOM 261 CG GLU A 16 -13.795 7.371 -6.448 1.00 0.00 C ATOM 262 CD GLU A 16 -14.550 6.320 -5.619 1.00 0.00 C ATOM 263 OE1 GLU A 16 -14.209 6.204 -4.453 1.00 0.00 O ATOM 264 OE2 GLU A 16 -15.424 5.693 -6.197 1.00 0.00 O ATOM 0 H GLU A 16 -13.037 4.373 -6.602 1.00 0.00 H new ATOM 0 HA GLU A 16 -13.382 6.262 -8.761 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -11.967 6.264 -6.069 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -11.763 7.611 -7.172 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -13.643 8.274 -5.857 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -14.386 7.655 -7.319 1.00 0.00 H new ATOM 271 N VAL A 17 -10.464 4.817 -8.330 1.00 0.00 N ATOM 272 CA VAL A 17 -9.134 4.560 -8.952 1.00 0.00 C ATOM 273 C VAL A 17 -9.298 4.055 -10.393 1.00 0.00 C ATOM 274 O VAL A 17 -8.506 4.384 -11.256 1.00 0.00 O ATOM 275 CB VAL A 17 -8.367 3.502 -8.107 1.00 0.00 C ATOM 276 CG1 VAL A 17 -6.971 3.237 -8.722 1.00 0.00 C ATOM 277 CG2 VAL A 17 -8.179 4.014 -6.663 1.00 0.00 C ATOM 0 H VAL A 17 -10.655 4.263 -7.495 1.00 0.00 H new ATOM 0 HA VAL A 17 -8.570 5.492 -8.976 1.00 0.00 H new ATOM 0 HB VAL A 17 -8.949 2.580 -8.102 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -6.444 2.495 -8.122 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -7.087 2.865 -9.740 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -6.398 4.164 -8.738 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -7.641 3.267 -6.079 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -7.608 4.943 -6.678 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -9.154 4.195 -6.211 1.00 0.00 H new