USER MOD reduce.3.24.130724 H: found=0, std=0, add=108, rem=0, adj=4 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 Single : A 1 GLY N :NH3+ 171:sc= 0 (180deg=-0.0564) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=0.37) USER MOD Single : A 7 LYS NZ :NH3+ 165:sc= -0.0147 (180deg=-0.216) USER MOD Single : A 8 MET CE :methyl -169:sc=-0.000469 (180deg=-0.301) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=-0.075) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -28.150 -4.743 7.378 1.00 0.00 N ATOM 2 CA GLY A 1 -27.759 -5.314 6.068 1.00 0.00 C ATOM 3 C GLY A 1 -26.698 -4.456 5.472 1.00 0.00 C ATOM 4 O GLY A 1 -26.818 -4.034 4.336 1.00 0.00 O ATOM 0 H1 GLY A 1 -28.991 -5.239 7.736 1.00 0.00 H new ATOM 0 H2 GLY A 1 -27.367 -4.856 8.054 1.00 0.00 H new ATOM 0 H3 GLY A 1 -28.366 -3.732 7.265 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -27.395 -6.334 6.194 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -28.622 -5.364 5.404 1.00 0.00 H new ATOM 10 N GLU A 2 -25.678 -4.218 6.254 1.00 0.00 N ATOM 11 CA GLU A 2 -24.529 -3.373 5.814 1.00 0.00 C ATOM 12 C GLU A 2 -23.396 -4.214 5.217 1.00 0.00 C ATOM 13 O GLU A 2 -22.570 -3.689 4.500 1.00 0.00 O ATOM 14 CB GLU A 2 -23.993 -2.581 7.024 1.00 0.00 C ATOM 15 CG GLU A 2 -23.562 -3.546 8.171 1.00 0.00 C ATOM 16 CD GLU A 2 -22.072 -3.317 8.480 1.00 0.00 C ATOM 17 OE1 GLU A 2 -21.267 -3.756 7.671 1.00 0.00 O ATOM 18 OE2 GLU A 2 -21.819 -2.712 9.512 1.00 0.00 O ATOM 0 H GLU A 2 -25.592 -4.583 7.202 1.00 0.00 H new ATOM 0 HA GLU A 2 -24.886 -2.696 5.038 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -23.143 -1.971 6.717 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -24.761 -1.898 7.387 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -24.164 -3.366 9.062 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -23.731 -4.582 7.876 1.00 0.00 H new ATOM 59 N TYR A 5 -23.336 -4.454 1.572 1.00 0.00 N ATOM 60 CA TYR A 5 -22.945 -3.124 1.023 1.00 0.00 C ATOM 61 C TYR A 5 -21.440 -2.900 1.240 1.00 0.00 C ATOM 62 O TYR A 5 -20.793 -2.219 0.467 1.00 0.00 O ATOM 63 CB TYR A 5 -23.740 -2.023 1.745 1.00 0.00 C ATOM 64 CG TYR A 5 -23.756 -0.780 0.840 1.00 0.00 C ATOM 65 CD1 TYR A 5 -22.747 0.164 0.923 1.00 0.00 C ATOM 66 CD2 TYR A 5 -24.777 -0.594 -0.072 1.00 0.00 C ATOM 67 CE1 TYR A 5 -22.758 1.273 0.103 1.00 0.00 C ATOM 68 CE2 TYR A 5 -24.788 0.515 -0.893 1.00 0.00 C ATOM 69 CZ TYR A 5 -23.779 1.456 -0.810 1.00 0.00 C ATOM 70 OH TYR A 5 -23.786 2.566 -1.631 1.00 0.00 O ATOM 0 HA TYR A 5 -23.163 -3.091 -0.044 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -24.757 -2.359 1.950 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -23.282 -1.789 2.706 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -21.946 0.031 1.635 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -25.572 -1.322 -0.143 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -21.965 2.002 0.175 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -25.590 0.648 -1.604 1.00 0.00 H new ATOM 0 HH TYR A 5 -24.574 2.538 -2.213 1.00 0.00 H new ATOM 80 N GLN A 6 -20.941 -3.494 2.294 1.00 0.00 N ATOM 81 CA GLN A 6 -19.497 -3.383 2.665 1.00 0.00 C ATOM 82 C GLN A 6 -18.574 -3.950 1.586 1.00 0.00 C ATOM 83 O GLN A 6 -17.532 -3.388 1.311 1.00 0.00 O ATOM 84 CB GLN A 6 -19.266 -4.142 3.998 1.00 0.00 C ATOM 85 CG GLN A 6 -18.363 -3.316 4.930 1.00 0.00 C ATOM 86 CD GLN A 6 -17.851 -4.203 6.071 1.00 0.00 C ATOM 87 OE1 GLN A 6 -18.610 -4.743 6.852 1.00 0.00 O ATOM 88 NE2 GLN A 6 -16.564 -4.375 6.197 1.00 0.00 N ATOM 0 H GLN A 6 -21.492 -4.069 2.932 1.00 0.00 H new ATOM 0 HA GLN A 6 -19.256 -2.325 2.772 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -20.222 -4.337 4.484 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -18.807 -5.110 3.799 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -17.523 -2.907 4.369 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -18.918 -2.470 5.335 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -15.923 -3.924 5.544 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -16.199 -4.960 6.948 1.00 0.00 H new ATOM 97 N LYS A 7 -18.992 -5.048 1.009 1.00 0.00 N ATOM 98 CA LYS A 7 -18.175 -5.701 -0.061 1.00 0.00 C ATOM 99 C LYS A 7 -18.025 -4.793 -1.289 1.00 0.00 C ATOM 100 O LYS A 7 -16.957 -4.697 -1.861 1.00 0.00 O ATOM 101 CB LYS A 7 -18.847 -7.042 -0.480 1.00 0.00 C ATOM 102 CG LYS A 7 -20.396 -6.908 -0.593 1.00 0.00 C ATOM 103 CD LYS A 7 -20.974 -7.977 -1.553 1.00 0.00 C ATOM 104 CE LYS A 7 -20.845 -9.394 -0.956 1.00 0.00 C ATOM 105 NZ LYS A 7 -21.716 -9.540 0.247 1.00 0.00 N ATOM 0 H LYS A 7 -19.867 -5.523 1.233 1.00 0.00 H new ATOM 0 HA LYS A 7 -17.179 -5.890 0.340 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -18.440 -7.368 -1.437 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -18.602 -7.814 0.250 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -20.847 -7.017 0.393 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -20.654 -5.912 -0.953 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -22.023 -7.759 -1.755 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -20.450 -7.933 -2.508 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -21.123 -10.136 -1.704 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -19.807 -9.587 -0.685 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -21.816 -10.548 0.483 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -21.286 -9.037 1.050 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -22.654 -9.136 0.048 1.00 0.00 H new ATOM 119 N MET A 8 -19.108 -4.152 -1.646 1.00 0.00 N ATOM 120 CA MET A 8 -19.110 -3.236 -2.826 1.00 0.00 C ATOM 121 C MET A 8 -18.661 -1.810 -2.469 1.00 0.00 C ATOM 122 O MET A 8 -18.442 -1.013 -3.360 1.00 0.00 O ATOM 123 CB MET A 8 -20.544 -3.223 -3.426 1.00 0.00 C ATOM 124 CG MET A 8 -21.607 -2.824 -2.379 1.00 0.00 C ATOM 125 SD MET A 8 -23.313 -2.621 -2.954 1.00 0.00 S ATOM 126 CE MET A 8 -23.179 -0.937 -3.610 1.00 0.00 C ATOM 0 H MET A 8 -20.003 -4.226 -1.163 1.00 0.00 H new ATOM 0 HA MET A 8 -18.389 -3.606 -3.555 1.00 0.00 H new ATOM 0 HB2 MET A 8 -20.580 -2.526 -4.263 1.00 0.00 H new ATOM 0 HB3 MET A 8 -20.779 -4.210 -3.823 1.00 0.00 H new ATOM 0 HG2 MET A 8 -21.605 -3.579 -1.593 1.00 0.00 H new ATOM 0 HG3 MET A 8 -21.293 -1.886 -1.921 1.00 0.00 H new ATOM 0 HE1 MET A 8 -24.174 -0.554 -3.835 1.00 0.00 H new ATOM 0 HE2 MET A 8 -22.702 -0.295 -2.870 1.00 0.00 H new ATOM 0 HE3 MET A 8 -22.580 -0.948 -4.521 1.00 0.00 H new ATOM 136 N LEU A 9 -18.530 -1.529 -1.194 1.00 0.00 N ATOM 137 CA LEU A 9 -18.100 -0.181 -0.728 1.00 0.00 C ATOM 138 C LEU A 9 -16.585 -0.183 -0.803 1.00 0.00 C ATOM 139 O LEU A 9 -15.964 0.665 -1.412 1.00 0.00 O ATOM 140 CB LEU A 9 -18.608 -0.008 0.718 1.00 0.00 C ATOM 141 CG LEU A 9 -17.570 0.644 1.668 1.00 0.00 C ATOM 142 CD1 LEU A 9 -16.977 1.983 1.108 1.00 0.00 C ATOM 143 CD2 LEU A 9 -18.226 0.919 3.020 1.00 0.00 C ATOM 0 H LEU A 9 -18.708 -2.196 -0.443 1.00 0.00 H new ATOM 0 HA LEU A 9 -18.495 0.642 -1.324 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -19.511 0.603 0.706 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -18.888 -0.984 1.115 1.00 0.00 H new ATOM 0 HG LEU A 9 -16.743 -0.060 1.765 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -16.258 2.388 1.820 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -16.479 1.791 0.158 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -17.782 2.702 0.957 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -17.499 1.377 3.691 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -19.071 1.594 2.884 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -18.577 -0.018 3.452 1.00 0.00 H new ATOM 172 N ASN A 11 -14.685 -1.818 -2.393 1.00 0.00 N ATOM 173 CA ASN A 11 -14.259 -1.762 -3.819 1.00 0.00 C ATOM 174 C ASN A 11 -14.551 -0.374 -4.439 1.00 0.00 C ATOM 175 O ASN A 11 -13.803 0.083 -5.283 1.00 0.00 O ATOM 176 CB ASN A 11 -15.012 -2.871 -4.586 1.00 0.00 C ATOM 177 CG ASN A 11 -14.089 -3.476 -5.654 1.00 0.00 C ATOM 178 OD1 ASN A 11 -13.030 -3.995 -5.359 1.00 0.00 O ATOM 179 ND2 ASN A 11 -14.453 -3.429 -6.906 1.00 0.00 N ATOM 0 HA ASN A 11 -13.183 -1.920 -3.886 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -15.342 -3.646 -3.894 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -15.907 -2.460 -5.054 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -13.851 -3.826 -7.627 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -15.340 -2.996 -7.163 1.00 0.00 H new ATOM 186 N LEU A 12 -15.622 0.251 -4.000 1.00 0.00 N ATOM 187 CA LEU A 12 -16.021 1.604 -4.515 1.00 0.00 C ATOM 188 C LEU A 12 -14.896 2.611 -4.246 1.00 0.00 C ATOM 189 O LEU A 12 -14.473 3.317 -5.139 1.00 0.00 O ATOM 190 CB LEU A 12 -17.385 2.013 -3.806 1.00 0.00 C ATOM 191 CG LEU A 12 -17.337 3.289 -2.891 1.00 0.00 C ATOM 192 CD1 LEU A 12 -17.071 4.588 -3.712 1.00 0.00 C ATOM 193 CD2 LEU A 12 -18.693 3.450 -2.167 1.00 0.00 C ATOM 0 H LEU A 12 -16.249 -0.129 -3.291 1.00 0.00 H new ATOM 0 HA LEU A 12 -16.180 1.590 -5.593 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -18.137 2.173 -4.578 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -17.723 1.171 -3.202 1.00 0.00 H new ATOM 0 HG LEU A 12 -16.521 3.151 -2.182 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -17.046 5.445 -3.039 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -16.114 4.503 -4.227 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -17.867 4.725 -4.444 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -18.663 4.335 -1.531 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -19.488 3.560 -2.904 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -18.885 2.569 -1.554 1.00 0.00 H new ATOM 205 N ARG A 13 -14.451 2.639 -3.016 1.00 0.00 N ATOM 206 CA ARG A 13 -13.356 3.573 -2.623 1.00 0.00 C ATOM 207 C ARG A 13 -12.043 3.061 -3.194 1.00 0.00 C ATOM 208 O ARG A 13 -11.218 3.843 -3.628 1.00 0.00 O ATOM 209 CB ARG A 13 -13.266 3.652 -1.082 1.00 0.00 C ATOM 210 CG ARG A 13 -12.695 5.037 -0.680 1.00 0.00 C ATOM 211 CD ARG A 13 -13.735 6.154 -0.913 1.00 0.00 C ATOM 212 NE ARG A 13 -14.898 5.938 0.010 1.00 0.00 N ATOM 213 CZ ARG A 13 -16.081 6.451 -0.243 1.00 0.00 C ATOM 214 NH1 ARG A 13 -16.298 7.171 -1.310 1.00 0.00 N ATOM 215 NH2 ARG A 13 -17.045 6.225 0.606 1.00 0.00 N ATOM 0 H ARG A 13 -14.803 2.049 -2.262 1.00 0.00 H new ATOM 0 HA ARG A 13 -13.561 4.569 -3.014 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -14.252 3.508 -0.639 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -12.626 2.856 -0.701 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -12.401 5.022 0.370 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -11.796 5.246 -1.260 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -13.286 7.130 -0.731 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -14.071 6.146 -1.950 1.00 0.00 H new ATOM 0 HE ARG A 13 -14.767 5.380 0.854 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -15.540 7.346 -1.970 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -17.225 7.558 -1.484 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -16.870 5.663 1.439 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -17.974 6.610 0.437 1.00 0.00 H new ATOM 246 N ALA A 15 -11.546 1.919 -5.785 1.00 0.00 N ATOM 247 CA ALA A 15 -11.507 2.367 -7.212 1.00 0.00 C ATOM 248 C ALA A 15 -10.563 3.565 -7.390 1.00 0.00 C ATOM 249 O ALA A 15 -9.840 3.646 -8.364 1.00 0.00 O ATOM 250 CB ALA A 15 -12.926 2.761 -7.662 1.00 0.00 C ATOM 0 HA ALA A 15 -11.135 1.544 -7.822 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -12.900 3.088 -8.702 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -13.589 1.901 -7.568 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -13.294 3.573 -7.035 1.00 0.00 H new ATOM 256 N GLU A 16 -10.608 4.450 -6.427 1.00 0.00 N ATOM 257 CA GLU A 16 -9.750 5.675 -6.454 1.00 0.00 C ATOM 258 C GLU A 16 -8.438 5.478 -5.677 1.00 0.00 C ATOM 259 O GLU A 16 -7.497 6.223 -5.874 1.00 0.00 O ATOM 260 CB GLU A 16 -10.565 6.839 -5.853 1.00 0.00 C ATOM 261 CG GLU A 16 -10.159 8.162 -6.538 1.00 0.00 C ATOM 262 CD GLU A 16 -10.685 9.340 -5.704 1.00 0.00 C ATOM 263 OE1 GLU A 16 -11.814 9.730 -5.958 1.00 0.00 O ATOM 264 OE2 GLU A 16 -9.928 9.784 -4.855 1.00 0.00 O ATOM 0 H GLU A 16 -11.213 4.375 -5.609 1.00 0.00 H new ATOM 0 HA GLU A 16 -9.469 5.892 -7.485 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -11.631 6.659 -5.990 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -10.388 6.904 -4.779 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -9.074 8.221 -6.630 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -10.567 8.204 -7.548 1.00 0.00 H new ATOM 271 N VAL A 17 -8.405 4.485 -4.818 1.00 0.00 N ATOM 272 CA VAL A 17 -7.184 4.201 -4.011 1.00 0.00 C ATOM 273 C VAL A 17 -5.985 3.817 -4.903 1.00 0.00 C ATOM 274 O VAL A 17 -4.867 3.780 -4.430 1.00 0.00 O ATOM 275 CB VAL A 17 -7.527 3.057 -3.003 1.00 0.00 C ATOM 276 CG1 VAL A 17 -6.261 2.548 -2.260 1.00 0.00 C ATOM 277 CG2 VAL A 17 -8.510 3.616 -1.941 1.00 0.00 C ATOM 0 H VAL A 17 -9.186 3.853 -4.643 1.00 0.00 H new ATOM 0 HA VAL A 17 -6.887 5.100 -3.471 1.00 0.00 H new ATOM 0 HB VAL A 17 -7.961 2.229 -3.564 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -6.540 1.753 -1.568 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -5.544 2.163 -2.985 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -5.810 3.370 -1.705 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -8.761 2.830 -1.228 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -8.042 4.448 -1.414 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -9.419 3.963 -2.433 1.00 0.00 H new