USER MOD reduce.3.24.130724 H: found=0, std=0, add=108, rem=0, adj=2 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 7 LYS NZ :NH3+ -117:sc= 0.942 (180deg=-0.574) USER MOD Set 1.2: A 11 ASN : amide:sc= 0.216 K(o=1.2,f=-6.5!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 GLN : amide:sc= -0.0371 X(o=-0.037,f=0) USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -26.461 -8.885 3.214 1.00 0.00 N ATOM 2 CA GLY A 1 -27.175 -7.661 2.783 1.00 0.00 C ATOM 3 C GLY A 1 -26.356 -6.481 3.173 1.00 0.00 C ATOM 4 O GLY A 1 -25.589 -5.982 2.371 1.00 0.00 O ATOM 0 H1 GLY A 1 -27.018 -9.723 2.950 1.00 0.00 H new ATOM 0 H2 GLY A 1 -25.532 -8.927 2.749 1.00 0.00 H new ATOM 0 H3 GLY A 1 -26.331 -8.866 4.246 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -27.334 -7.674 1.705 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -28.159 -7.611 3.249 1.00 0.00 H new ATOM 10 N GLU A 2 -26.533 -6.055 4.399 1.00 0.00 N ATOM 11 CA GLU A 2 -25.774 -4.877 4.931 1.00 0.00 C ATOM 12 C GLU A 2 -24.270 -5.203 4.890 1.00 0.00 C ATOM 13 O GLU A 2 -23.441 -4.333 4.710 1.00 0.00 O ATOM 14 CB GLU A 2 -26.280 -4.614 6.379 1.00 0.00 C ATOM 15 CG GLU A 2 -25.274 -3.790 7.234 1.00 0.00 C ATOM 16 CD GLU A 2 -24.444 -4.745 8.117 1.00 0.00 C ATOM 17 OE1 GLU A 2 -24.955 -5.087 9.171 1.00 0.00 O ATOM 18 OE2 GLU A 2 -23.351 -5.084 7.694 1.00 0.00 O ATOM 0 H GLU A 2 -27.180 -6.478 5.064 1.00 0.00 H new ATOM 0 HA GLU A 2 -25.932 -3.978 4.335 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -27.231 -4.083 6.335 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -26.470 -5.568 6.871 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -24.615 -3.214 6.584 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -25.811 -3.075 7.858 1.00 0.00 H new ATOM 59 N TYR A 5 -23.077 -4.936 1.370 1.00 0.00 N ATOM 60 CA TYR A 5 -22.937 -3.513 0.939 1.00 0.00 C ATOM 61 C TYR A 5 -21.472 -3.110 1.140 1.00 0.00 C ATOM 62 O TYR A 5 -20.911 -2.394 0.333 1.00 0.00 O ATOM 63 CB TYR A 5 -23.858 -2.619 1.798 1.00 0.00 C ATOM 64 CG TYR A 5 -23.564 -1.142 1.477 1.00 0.00 C ATOM 65 CD1 TYR A 5 -24.187 -0.515 0.416 1.00 0.00 C ATOM 66 CD2 TYR A 5 -22.663 -0.424 2.243 1.00 0.00 C ATOM 67 CE1 TYR A 5 -23.914 0.806 0.124 1.00 0.00 C ATOM 68 CE2 TYR A 5 -22.391 0.895 1.951 1.00 0.00 C ATOM 69 CZ TYR A 5 -23.015 1.520 0.890 1.00 0.00 C ATOM 70 OH TYR A 5 -22.743 2.841 0.597 1.00 0.00 O ATOM 0 HA TYR A 5 -23.222 -3.394 -0.106 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -24.904 -2.848 1.592 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -23.691 -2.815 2.857 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -24.893 -1.063 -0.190 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -22.169 -0.901 3.076 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -24.407 1.284 -0.709 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -21.685 1.444 2.556 1.00 0.00 H new ATOM 0 HH TYR A 5 -22.089 3.190 1.237 1.00 0.00 H new ATOM 80 N GLN A 6 -20.911 -3.596 2.221 1.00 0.00 N ATOM 81 CA GLN A 6 -19.488 -3.290 2.545 1.00 0.00 C ATOM 82 C GLN A 6 -18.587 -3.833 1.433 1.00 0.00 C ATOM 83 O GLN A 6 -17.647 -3.172 1.044 1.00 0.00 O ATOM 84 CB GLN A 6 -19.115 -3.948 3.889 1.00 0.00 C ATOM 85 CG GLN A 6 -17.822 -3.297 4.439 1.00 0.00 C ATOM 86 CD GLN A 6 -17.121 -4.273 5.392 1.00 0.00 C ATOM 87 OE1 GLN A 6 -17.008 -4.031 6.577 1.00 0.00 O ATOM 88 NE2 GLN A 6 -16.637 -5.388 4.917 1.00 0.00 N ATOM 0 H GLN A 6 -21.385 -4.196 2.896 1.00 0.00 H new ATOM 0 HA GLN A 6 -19.353 -2.211 2.624 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -19.929 -3.827 4.604 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -18.967 -5.019 3.753 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -17.157 -3.035 3.617 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -18.063 -2.372 4.962 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -16.727 -5.601 3.923 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -16.169 -6.047 5.539 1.00 0.00 H new ATOM 97 N LYS A 7 -18.896 -5.013 0.952 1.00 0.00 N ATOM 98 CA LYS A 7 -18.079 -5.633 -0.140 1.00 0.00 C ATOM 99 C LYS A 7 -18.054 -4.717 -1.375 1.00 0.00 C ATOM 100 O LYS A 7 -17.075 -4.675 -2.094 1.00 0.00 O ATOM 101 CB LYS A 7 -18.695 -7.016 -0.488 1.00 0.00 C ATOM 102 CG LYS A 7 -18.026 -7.662 -1.733 1.00 0.00 C ATOM 103 CD LYS A 7 -16.527 -7.971 -1.469 1.00 0.00 C ATOM 104 CE LYS A 7 -15.797 -8.156 -2.812 1.00 0.00 C ATOM 105 NZ LYS A 7 -15.728 -6.857 -3.539 1.00 0.00 N ATOM 0 H LYS A 7 -19.684 -5.577 1.271 1.00 0.00 H new ATOM 0 HA LYS A 7 -17.049 -5.766 0.192 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -18.589 -7.684 0.367 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -19.763 -6.900 -0.671 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -18.549 -8.582 -1.994 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -18.117 -6.991 -2.587 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -16.071 -7.158 -0.904 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -16.432 -8.872 -0.864 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -14.791 -8.539 -2.639 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -16.319 -8.895 -3.420 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -16.256 -6.930 -4.432 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -16.145 -6.107 -2.951 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -14.735 -6.625 -3.743 1.00 0.00 H new ATOM 119 N MET A 8 -19.138 -4.015 -1.573 1.00 0.00 N ATOM 120 CA MET A 8 -19.247 -3.081 -2.735 1.00 0.00 C ATOM 121 C MET A 8 -18.613 -1.723 -2.388 1.00 0.00 C ATOM 122 O MET A 8 -18.160 -1.018 -3.267 1.00 0.00 O ATOM 123 CB MET A 8 -20.741 -2.907 -3.076 1.00 0.00 C ATOM 124 CG MET A 8 -20.902 -2.202 -4.439 1.00 0.00 C ATOM 125 SD MET A 8 -22.572 -2.133 -5.134 1.00 0.00 S ATOM 126 CE MET A 8 -23.141 -0.638 -4.284 1.00 0.00 C ATOM 0 H MET A 8 -19.962 -4.048 -0.973 1.00 0.00 H new ATOM 0 HA MET A 8 -18.715 -3.489 -3.595 1.00 0.00 H new ATOM 0 HB2 MET A 8 -21.230 -3.881 -3.103 1.00 0.00 H new ATOM 0 HB3 MET A 8 -21.233 -2.324 -2.297 1.00 0.00 H new ATOM 0 HG2 MET A 8 -20.534 -1.181 -4.338 1.00 0.00 H new ATOM 0 HG3 MET A 8 -20.256 -2.704 -5.159 1.00 0.00 H new ATOM 0 HE1 MET A 8 -24.167 -0.419 -4.580 1.00 0.00 H new ATOM 0 HE2 MET A 8 -23.100 -0.795 -3.206 1.00 0.00 H new ATOM 0 HE3 MET A 8 -22.499 0.200 -4.553 1.00 0.00 H new ATOM 136 N LEU A 9 -18.598 -1.410 -1.114 1.00 0.00 N ATOM 137 CA LEU A 9 -18.022 -0.127 -0.620 1.00 0.00 C ATOM 138 C LEU A 9 -16.507 -0.193 -0.724 1.00 0.00 C ATOM 139 O LEU A 9 -15.885 0.581 -1.421 1.00 0.00 O ATOM 140 CB LEU A 9 -18.532 0.044 0.843 1.00 0.00 C ATOM 141 CG LEU A 9 -17.449 0.342 1.917 1.00 0.00 C ATOM 142 CD1 LEU A 9 -16.604 1.604 1.552 1.00 0.00 C ATOM 143 CD2 LEU A 9 -18.148 0.589 3.258 1.00 0.00 C ATOM 0 H LEU A 9 -18.973 -2.010 -0.379 1.00 0.00 H new ATOM 0 HA LEU A 9 -18.330 0.738 -1.207 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -19.262 0.853 0.859 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -19.059 -0.866 1.131 1.00 0.00 H new ATOM 0 HG LEU A 9 -16.776 -0.513 1.972 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -15.858 1.779 2.327 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -16.104 1.443 0.597 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -17.260 2.472 1.477 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -17.402 0.800 4.024 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -18.823 1.440 3.165 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -18.717 -0.297 3.540 1.00 0.00 H new ATOM 172 N ASN A 11 -14.731 -1.742 -2.333 1.00 0.00 N ATOM 173 CA ASN A 11 -14.260 -1.859 -3.748 1.00 0.00 C ATOM 174 C ASN A 11 -14.459 -0.504 -4.450 1.00 0.00 C ATOM 175 O ASN A 11 -13.671 -0.109 -5.285 1.00 0.00 O ATOM 176 CB ASN A 11 -15.078 -2.949 -4.476 1.00 0.00 C ATOM 177 CG ASN A 11 -14.114 -3.869 -5.233 1.00 0.00 C ATOM 178 OD1 ASN A 11 -13.969 -5.035 -4.924 1.00 0.00 O ATOM 179 ND2 ASN A 11 -13.433 -3.378 -6.234 1.00 0.00 N ATOM 0 HA ASN A 11 -13.205 -2.133 -3.768 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -15.663 -3.524 -3.758 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -15.784 -2.491 -5.168 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -12.785 -3.973 -6.750 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -13.550 -2.400 -6.499 1.00 0.00 H new ATOM 186 N LEU A 12 -15.527 0.148 -4.066 1.00 0.00 N ATOM 187 CA LEU A 12 -15.914 1.486 -4.620 1.00 0.00 C ATOM 188 C LEU A 12 -14.862 2.542 -4.263 1.00 0.00 C ATOM 189 O LEU A 12 -14.370 3.249 -5.120 1.00 0.00 O ATOM 190 CB LEU A 12 -17.292 1.892 -4.037 1.00 0.00 C ATOM 191 CG LEU A 12 -18.422 1.693 -5.078 1.00 0.00 C ATOM 192 CD1 LEU A 12 -19.785 1.727 -4.353 1.00 0.00 C ATOM 193 CD2 LEU A 12 -18.381 2.843 -6.112 1.00 0.00 C ATOM 0 H LEU A 12 -16.174 -0.207 -3.362 1.00 0.00 H new ATOM 0 HA LEU A 12 -15.976 1.421 -5.706 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -17.504 1.297 -3.149 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -17.264 2.935 -3.722 1.00 0.00 H new ATOM 0 HG LEU A 12 -18.286 0.737 -5.584 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -20.587 1.588 -5.078 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -19.823 0.928 -3.612 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -19.909 2.689 -3.856 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -19.176 2.703 -6.844 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -18.522 3.796 -5.602 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -17.416 2.842 -6.619 1.00 0.00 H new ATOM 205 N ARG A 13 -14.560 2.612 -2.993 1.00 0.00 N ATOM 206 CA ARG A 13 -13.546 3.588 -2.487 1.00 0.00 C ATOM 207 C ARG A 13 -12.210 3.204 -3.117 1.00 0.00 C ATOM 208 O ARG A 13 -11.459 4.051 -3.564 1.00 0.00 O ATOM 209 CB ARG A 13 -13.462 3.486 -0.949 1.00 0.00 C ATOM 210 CG ARG A 13 -14.399 4.522 -0.288 1.00 0.00 C ATOM 211 CD ARG A 13 -15.873 4.189 -0.597 1.00 0.00 C ATOM 212 NE ARG A 13 -16.292 4.949 -1.814 1.00 0.00 N ATOM 213 CZ ARG A 13 -17.523 4.902 -2.257 1.00 0.00 C ATOM 214 NH1 ARG A 13 -18.426 4.185 -1.641 1.00 0.00 N ATOM 215 NH2 ARG A 13 -17.814 5.590 -3.325 1.00 0.00 N ATOM 0 H ARG A 13 -14.980 2.025 -2.272 1.00 0.00 H new ATOM 0 HA ARG A 13 -13.812 4.613 -2.746 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -13.738 2.481 -0.629 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -12.436 3.654 -0.623 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -14.240 4.530 0.790 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -14.161 5.521 -0.653 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -15.992 3.118 -0.761 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -16.506 4.454 0.250 1.00 0.00 H new ATOM 0 HE ARG A 13 -15.604 5.516 -2.310 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -18.174 3.655 -0.807 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -19.382 4.156 -1.995 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -17.092 6.142 -3.788 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -18.763 5.576 -3.698 1.00 0.00 H new ATOM 246 N ALA A 15 -11.836 1.808 -5.796 1.00 0.00 N ATOM 247 CA ALA A 15 -11.896 1.978 -7.284 1.00 0.00 C ATOM 248 C ALA A 15 -11.007 3.172 -7.670 1.00 0.00 C ATOM 249 O ALA A 15 -10.346 3.159 -8.690 1.00 0.00 O ATOM 250 CB ALA A 15 -13.347 2.245 -7.716 1.00 0.00 C ATOM 0 HA ALA A 15 -11.544 1.074 -7.782 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -13.388 2.368 -8.798 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -13.975 1.403 -7.423 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -13.709 3.153 -7.234 1.00 0.00 H new ATOM 256 N GLU A 16 -11.032 4.165 -6.816 1.00 0.00 N ATOM 257 CA GLU A 16 -10.232 5.405 -7.024 1.00 0.00 C ATOM 258 C GLU A 16 -8.832 5.224 -6.425 1.00 0.00 C ATOM 259 O GLU A 16 -7.840 5.416 -7.100 1.00 0.00 O ATOM 260 CB GLU A 16 -10.983 6.568 -6.343 1.00 0.00 C ATOM 261 CG GLU A 16 -10.160 7.881 -6.413 1.00 0.00 C ATOM 262 CD GLU A 16 -9.104 7.934 -5.285 1.00 0.00 C ATOM 263 OE1 GLU A 16 -9.522 7.925 -4.138 1.00 0.00 O ATOM 264 OE2 GLU A 16 -7.933 7.979 -5.629 1.00 0.00 O ATOM 0 H GLU A 16 -11.589 4.164 -5.962 1.00 0.00 H new ATOM 0 HA GLU A 16 -10.111 5.620 -8.086 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -11.949 6.714 -6.827 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -11.183 6.316 -5.302 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -9.666 7.954 -7.382 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -10.828 8.738 -6.331 1.00 0.00 H new ATOM 271 N VAL A 17 -8.814 4.855 -5.167 1.00 0.00 N ATOM 272 CA VAL A 17 -7.544 4.633 -4.413 1.00 0.00 C ATOM 273 C VAL A 17 -6.643 3.589 -5.093 1.00 0.00 C ATOM 274 O VAL A 17 -5.482 3.470 -4.750 1.00 0.00 O ATOM 275 CB VAL A 17 -7.911 4.190 -2.960 1.00 0.00 C ATOM 276 CG1 VAL A 17 -6.642 3.934 -2.110 1.00 0.00 C ATOM 277 CG2 VAL A 17 -8.738 5.301 -2.272 1.00 0.00 C ATOM 0 H VAL A 17 -9.657 4.694 -4.616 1.00 0.00 H new ATOM 0 HA VAL A 17 -6.974 5.562 -4.393 1.00 0.00 H new ATOM 0 HB VAL A 17 -8.485 3.266 -3.031 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -6.933 3.628 -1.105 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -6.048 3.146 -2.572 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -6.051 4.848 -2.054 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -8.993 4.990 -1.259 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -8.152 6.219 -2.233 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -9.652 5.477 -2.838 1.00 0.00 H new