USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 101 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 9 LYS NZ :NH3+ -146:sc= 0.113 (180deg=-0.779) USER MOD Single : A 12 HIS : no HD1:sc= -0.147 K(o=-0.15,f=-0.78) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -168:sc= -0.0219 (180deg=-0.185) USER MOD ----------------------------------------------------------------- ATOM 99 N LEU A 6 1.417 7.784 -6.567 1.00 61.10 N ATOM 100 CA LEU A 6 2.749 8.322 -6.316 1.00 5.31 C ATOM 101 C LEU A 6 3.533 8.465 -7.617 1.00 1.43 C ATOM 102 O LEU A 6 4.338 9.383 -7.771 1.00 12.12 O ATOM 103 CB LEU A 6 3.511 7.419 -5.345 1.00 24.31 C ATOM 104 CG LEU A 6 4.089 8.102 -4.105 1.00 31.12 C ATOM 105 CD1 LEU A 6 5.201 9.063 -4.494 1.00 64.11 C ATOM 106 CD2 LEU A 6 2.995 8.832 -3.340 1.00 34.23 C ATOM 0 HA LEU A 6 2.636 9.310 -5.871 1.00 5.31 H new ATOM 0 HB2 LEU A 6 2.841 6.624 -5.018 1.00 24.31 H new ATOM 0 HB3 LEU A 6 4.328 6.944 -5.888 1.00 24.31 H new ATOM 0 HG LEU A 6 4.510 7.335 -3.455 1.00 31.12 H new ATOM 0 HD11 LEU A 6 5.600 9.539 -3.599 1.00 64.11 H new ATOM 0 HD12 LEU A 6 5.996 8.514 -4.998 1.00 64.11 H new ATOM 0 HD13 LEU A 6 4.805 9.825 -5.165 1.00 64.11 H new ATOM 0 HD21 LEU A 6 3.424 9.312 -2.461 1.00 34.23 H new ATOM 0 HD22 LEU A 6 2.544 9.588 -3.983 1.00 34.23 H new ATOM 0 HD23 LEU A 6 2.232 8.119 -3.028 1.00 34.23 H new ATOM 118 N GLY A 7 3.290 7.552 -8.552 1.00 20.22 N ATOM 119 CA GLY A 7 3.979 7.595 -9.828 1.00 41.32 C ATOM 120 C GLY A 7 3.794 8.920 -10.542 1.00 63.40 C ATOM 121 O GLY A 7 4.673 9.361 -11.283 1.00 0.13 O ATOM 0 H GLY A 7 2.628 6.783 -8.448 1.00 20.22 H new ATOM 0 HA2 GLY A 7 5.043 7.417 -9.669 1.00 41.32 H new ATOM 0 HA3 GLY A 7 3.612 6.789 -10.463 1.00 41.32 H new ATOM 125 N ARG A 8 2.648 9.554 -10.321 1.00 12.43 N ATOM 126 CA ARG A 8 2.349 10.835 -10.951 1.00 24.21 C ATOM 127 C ARG A 8 3.099 11.969 -10.258 1.00 54.42 C ATOM 128 O ARG A 8 3.351 13.016 -10.855 1.00 3.44 O ATOM 129 CB ARG A 8 0.844 11.106 -10.915 1.00 44.52 C ATOM 130 CG ARG A 8 0.010 9.996 -11.534 1.00 3.45 C ATOM 131 CD ARG A 8 -1.464 10.153 -11.196 1.00 10.25 C ATOM 132 NE ARG A 8 -2.326 9.632 -12.253 1.00 14.41 N ATOM 133 CZ ARG A 8 -3.651 9.727 -12.234 1.00 52.21 C ATOM 134 NH1 ARG A 8 -4.262 10.320 -11.218 1.00 14.21 N ATOM 135 NH2 ARG A 8 -4.367 9.229 -13.234 1.00 35.43 N ATOM 0 H ARG A 8 1.911 9.202 -9.710 1.00 12.43 H new ATOM 0 HA ARG A 8 2.677 10.787 -11.989 1.00 24.21 H new ATOM 0 HB2 ARG A 8 0.534 11.248 -9.880 1.00 44.52 H new ATOM 0 HB3 ARG A 8 0.639 12.039 -11.440 1.00 44.52 H new ATOM 0 HG2 ARG A 8 0.139 10.003 -12.616 1.00 3.45 H new ATOM 0 HG3 ARG A 8 0.366 9.030 -11.177 1.00 3.45 H new ATOM 0 HD2 ARG A 8 -1.679 9.632 -10.263 1.00 10.25 H new ATOM 0 HD3 ARG A 8 -1.688 11.207 -11.032 1.00 10.25 H new ATOM 0 HE ARG A 8 -1.887 9.170 -13.049 1.00 14.41 H new ATOM 0 HH11 ARG A 8 -3.715 10.705 -10.448 1.00 14.21 H new ATOM 0 HH12 ARG A 8 -5.279 10.391 -11.206 1.00 14.21 H new ATOM 0 HH21 ARG A 8 -3.900 8.773 -14.018 1.00 35.43 H new ATOM 0 HH22 ARG A 8 -5.384 9.302 -13.219 1.00 35.43 H new ATOM 149 N LYS A 9 3.451 11.754 -8.995 1.00 51.43 N ATOM 150 CA LYS A 9 4.172 12.757 -8.220 1.00 54.21 C ATOM 151 C LYS A 9 5.676 12.642 -8.446 1.00 53.02 C ATOM 152 O LYS A 9 6.412 13.618 -8.297 1.00 15.01 O ATOM 153 CB LYS A 9 3.856 12.604 -6.731 1.00 12.14 C ATOM 154 CG LYS A 9 4.621 13.572 -5.844 1.00 71.51 C ATOM 155 CD LYS A 9 4.095 14.990 -5.982 1.00 55.25 C ATOM 156 CE LYS A 9 4.926 15.800 -6.966 1.00 32.40 C ATOM 157 NZ LYS A 9 6.342 15.926 -6.523 1.00 12.11 N ATOM 0 H LYS A 9 3.249 10.894 -8.486 1.00 51.43 H new ATOM 0 HA LYS A 9 3.847 13.742 -8.555 1.00 54.21 H new ATOM 0 HB2 LYS A 9 2.787 12.752 -6.578 1.00 12.14 H new ATOM 0 HB3 LYS A 9 4.084 11.584 -6.423 1.00 12.14 H new ATOM 0 HG2 LYS A 9 4.543 13.254 -4.804 1.00 71.51 H new ATOM 0 HG3 LYS A 9 5.679 13.548 -6.106 1.00 71.51 H new ATOM 0 HD2 LYS A 9 3.058 14.963 -6.316 1.00 55.25 H new ATOM 0 HD3 LYS A 9 4.104 15.479 -5.008 1.00 55.25 H new ATOM 0 HE2 LYS A 9 4.893 15.325 -7.947 1.00 32.40 H new ATOM 0 HE3 LYS A 9 4.491 16.793 -7.078 1.00 32.40 H new ATOM 0 HZ1 LYS A 9 6.715 16.853 -6.811 1.00 12.11 H new ATOM 0 HZ2 LYS A 9 6.391 15.840 -5.488 1.00 12.11 H new ATOM 0 HZ3 LYS A 9 6.911 15.173 -6.960 1.00 12.11 H new ATOM 171 N ILE A 10 6.125 11.445 -8.808 1.00 1.11 N ATOM 172 CA ILE A 10 7.541 11.204 -9.057 1.00 11.51 C ATOM 173 C ILE A 10 7.825 11.093 -10.551 1.00 2.10 C ATOM 174 O ILE A 10 8.469 11.963 -11.137 1.00 55.03 O ATOM 175 CB ILE A 10 8.026 9.921 -8.357 1.00 14.34 C ATOM 176 CG1 ILE A 10 7.569 9.908 -6.896 1.00 72.54 C ATOM 177 CG2 ILE A 10 9.540 9.810 -8.444 1.00 64.25 C ATOM 178 CD1 ILE A 10 7.926 8.633 -6.164 1.00 13.24 C ATOM 0 H ILE A 10 5.529 10.627 -8.935 1.00 1.11 H new ATOM 0 HA ILE A 10 8.083 12.057 -8.649 1.00 11.51 H new ATOM 0 HB ILE A 10 7.589 9.061 -8.864 1.00 14.34 H new ATOM 0 HG12 ILE A 10 8.018 10.754 -6.376 1.00 72.54 H new ATOM 0 HG13 ILE A 10 6.489 10.048 -6.860 1.00 72.54 H new ATOM 0 HG21 ILE A 10 9.867 8.898 -7.945 1.00 64.25 H new ATOM 0 HG22 ILE A 10 9.843 9.779 -9.491 1.00 64.25 H new ATOM 0 HG23 ILE A 10 9.997 10.673 -7.959 1.00 64.25 H new ATOM 0 HD11 ILE A 10 7.572 8.693 -5.135 1.00 13.24 H new ATOM 0 HD12 ILE A 10 7.455 7.784 -6.661 1.00 13.24 H new ATOM 0 HD13 ILE A 10 9.008 8.502 -6.169 1.00 13.24 H new ATOM 190 N ALA A 11 7.339 10.017 -11.162 1.00 4.34 N ATOM 191 CA ALA A 11 7.538 9.794 -12.588 1.00 73.22 C ATOM 192 C ALA A 11 6.729 8.595 -13.074 1.00 4.33 C ATOM 193 O ALA A 11 6.937 7.469 -12.621 1.00 43.10 O ATOM 194 CB ALA A 11 9.015 9.594 -12.891 1.00 23.12 C ATOM 0 H ALA A 11 6.805 9.287 -10.691 1.00 4.34 H new ATOM 0 HA ALA A 11 7.186 10.677 -13.121 1.00 73.22 H new ATOM 0 HB1 ALA A 11 9.148 9.429 -13.960 1.00 23.12 H new ATOM 0 HB2 ALA A 11 9.572 10.481 -12.589 1.00 23.12 H new ATOM 0 HB3 ALA A 11 9.385 8.729 -12.341 1.00 23.12 H new ATOM 200 N HIS A 12 5.806 8.845 -13.997 1.00 62.30 N ATOM 201 CA HIS A 12 4.966 7.785 -14.544 1.00 2.11 C ATOM 202 C HIS A 12 5.818 6.636 -15.074 1.00 71.34 C ATOM 203 O HIS A 12 6.519 6.780 -16.075 1.00 74.32 O ATOM 204 CB HIS A 12 4.078 8.335 -15.660 1.00 71.45 C ATOM 205 CG HIS A 12 2.997 7.389 -16.086 1.00 41.21 C ATOM 206 ND1 HIS A 12 3.245 6.232 -16.793 1.00 21.50 N ATOM 207 CD2 HIS A 12 1.657 7.434 -15.899 1.00 42.43 C ATOM 208 CE1 HIS A 12 2.104 5.606 -17.024 1.00 45.50 C ATOM 209 NE2 HIS A 12 1.125 6.315 -16.492 1.00 5.54 N ATOM 0 H HIS A 12 5.621 9.771 -14.382 1.00 62.30 H new ATOM 0 HA HIS A 12 4.334 7.404 -13.742 1.00 2.11 H new ATOM 0 HB2 HIS A 12 3.623 9.267 -15.325 1.00 71.45 H new ATOM 0 HB3 HIS A 12 4.700 8.576 -16.522 1.00 71.45 H new ATOM 0 HD2 HIS A 12 1.108 8.206 -15.380 1.00 42.43 H new ATOM 0 HE1 HIS A 12 1.991 4.673 -17.557 1.00 45.50 H new ATOM 0 HE2 HIS A 12 0.135 6.071 -16.517 1.00 5.54 H new ATOM 217 N GLY A 13 5.753 5.494 -14.395 1.00 55.43 N ATOM 218 CA GLY A 13 6.523 4.338 -14.813 1.00 21.42 C ATOM 219 C GLY A 13 7.859 4.244 -14.102 1.00 72.44 C ATOM 220 O GLY A 13 8.801 3.638 -14.613 1.00 72.34 O ATOM 0 H GLY A 13 5.181 5.350 -13.563 1.00 55.43 H new ATOM 0 HA2 GLY A 13 5.948 3.433 -14.620 1.00 21.42 H new ATOM 0 HA3 GLY A 13 6.690 4.386 -15.889 1.00 21.42 H new ATOM 224 N VAL A 14 7.942 4.846 -12.920 1.00 45.25 N ATOM 225 CA VAL A 14 9.173 4.828 -12.139 1.00 1.43 C ATOM 226 C VAL A 14 9.146 3.716 -11.097 1.00 0.15 C ATOM 227 O VAL A 14 9.756 3.831 -10.033 1.00 50.02 O ATOM 228 CB VAL A 14 9.407 6.176 -11.430 1.00 21.43 C ATOM 229 CG1 VAL A 14 8.429 6.350 -10.278 1.00 53.33 C ATOM 230 CG2 VAL A 14 10.844 6.277 -10.940 1.00 34.35 C ATOM 0 H VAL A 14 7.172 5.352 -12.482 1.00 45.25 H new ATOM 0 HA VAL A 14 9.989 4.647 -12.838 1.00 1.43 H new ATOM 0 HB VAL A 14 9.234 6.979 -12.146 1.00 21.43 H new ATOM 0 HG11 VAL A 14 8.609 7.307 -9.789 1.00 53.33 H new ATOM 0 HG12 VAL A 14 7.408 6.324 -10.660 1.00 53.33 H new ATOM 0 HG13 VAL A 14 8.568 5.543 -9.558 1.00 53.33 H new ATOM 0 HG21 VAL A 14 10.992 7.235 -10.442 1.00 34.35 H new ATOM 0 HG22 VAL A 14 11.047 5.468 -10.238 1.00 34.35 H new ATOM 0 HG23 VAL A 14 11.524 6.200 -11.788 1.00 34.35 H new ATOM 240 N LYS A 15 8.435 2.638 -11.408 1.00 71.14 N ATOM 241 CA LYS A 15 8.329 1.502 -10.501 1.00 35.15 C ATOM 242 C LYS A 15 9.708 1.044 -10.039 1.00 21.53 C ATOM 243 O LYS A 15 9.862 0.516 -8.937 1.00 1.53 O ATOM 244 CB LYS A 15 7.597 0.344 -11.183 1.00 53.10 C ATOM 245 CG LYS A 15 8.167 -0.019 -12.543 1.00 42.31 C ATOM 246 CD LYS A 15 7.922 -1.480 -12.879 1.00 21.32 C ATOM 247 CE LYS A 15 8.946 -2.385 -12.211 1.00 4.21 C ATOM 248 NZ LYS A 15 8.551 -3.819 -12.284 1.00 44.21 N ATOM 0 H LYS A 15 7.923 2.527 -12.283 1.00 71.14 H new ATOM 0 HA LYS A 15 7.759 1.819 -9.627 1.00 35.15 H new ATOM 0 HB2 LYS A 15 7.638 -0.532 -10.536 1.00 53.10 H new ATOM 0 HB3 LYS A 15 6.545 0.607 -11.298 1.00 53.10 H new ATOM 0 HG2 LYS A 15 7.715 0.612 -13.308 1.00 42.31 H new ATOM 0 HG3 LYS A 15 9.238 0.183 -12.555 1.00 42.31 H new ATOM 0 HD2 LYS A 15 6.920 -1.765 -12.559 1.00 21.32 H new ATOM 0 HD3 LYS A 15 7.963 -1.618 -13.959 1.00 21.32 H new ATOM 0 HE2 LYS A 15 9.916 -2.251 -12.690 1.00 4.21 H new ATOM 0 HE3 LYS A 15 9.062 -2.093 -11.167 1.00 4.21 H new ATOM 0 HZ1 LYS A 15 9.275 -4.403 -11.818 1.00 44.21 H new ATOM 0 HZ2 LYS A 15 7.637 -3.952 -11.805 1.00 44.21 H new ATOM 0 HZ3 LYS A 15 8.465 -4.105 -13.280 1.00 44.21 H new ATOM 262 N LYS A 16 10.710 1.249 -10.887 1.00 75.35 N ATOM 263 CA LYS A 16 12.077 0.859 -10.566 1.00 44.41 C ATOM 264 C LYS A 16 12.701 1.833 -9.571 1.00 34.12 C ATOM 265 O LYS A 16 12.012 2.682 -9.004 1.00 42.24 O ATOM 266 CB LYS A 16 12.926 0.802 -11.839 1.00 35.03 C ATOM 267 CG LYS A 16 12.236 0.103 -12.998 1.00 2.40 C ATOM 268 CD LYS A 16 13.128 -0.959 -13.619 1.00 1.50 C ATOM 269 CE LYS A 16 14.410 -0.356 -14.172 1.00 4.31 C ATOM 270 NZ LYS A 16 14.137 0.653 -15.232 1.00 53.42 N ATOM 0 H LYS A 16 10.600 1.684 -11.803 1.00 75.35 H new ATOM 0 HA LYS A 16 12.048 -0.131 -10.111 1.00 44.41 H new ATOM 0 HB2 LYS A 16 13.184 1.817 -12.140 1.00 35.03 H new ATOM 0 HB3 LYS A 16 13.861 0.287 -11.620 1.00 35.03 H new ATOM 0 HG2 LYS A 16 11.311 -0.356 -12.649 1.00 2.40 H new ATOM 0 HG3 LYS A 16 11.961 0.837 -13.755 1.00 2.40 H new ATOM 0 HD2 LYS A 16 13.372 -1.713 -12.871 1.00 1.50 H new ATOM 0 HD3 LYS A 16 12.589 -1.466 -14.419 1.00 1.50 H new ATOM 0 HE2 LYS A 16 14.970 0.111 -13.362 1.00 4.31 H new ATOM 0 HE3 LYS A 16 15.038 -1.149 -14.578 1.00 4.31 H new ATOM 0 HZ1 LYS A 16 15.023 0.890 -15.722 1.00 53.42 H new ATOM 0 HZ2 LYS A 16 13.457 0.263 -15.916 1.00 53.42 H new ATOM 0 HZ3 LYS A 16 13.740 1.512 -14.800 1.00 53.42 H new