USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=1 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+ -171:sc= 0 (180deg=-0.0821) USER MOD Single : A 12 HIS : no HD1:sc= -0.312 K(o=-0.31,f=-1.1) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 99 N LEU A 6 1.874 7.454 -6.509 1.00 23.52 N ATOM 100 CA LEU A 6 3.253 7.893 -6.328 1.00 45.22 C ATOM 101 C LEU A 6 3.965 8.019 -7.671 1.00 41.45 C ATOM 102 O LEU A 6 4.705 8.974 -7.906 1.00 62.42 O ATOM 103 CB LEU A 6 4.008 6.913 -5.428 1.00 43.23 C ATOM 104 CG LEU A 6 4.691 7.518 -4.201 1.00 51.21 C ATOM 105 CD1 LEU A 6 5.826 8.439 -4.621 1.00 64.52 C ATOM 106 CD2 LEU A 6 3.681 8.270 -3.346 1.00 24.13 C ATOM 0 HA LEU A 6 3.236 8.874 -5.853 1.00 45.22 H new ATOM 0 HB2 LEU A 6 3.308 6.149 -5.090 1.00 43.23 H new ATOM 0 HB3 LEU A 6 4.765 6.409 -6.029 1.00 43.23 H new ATOM 0 HG LEU A 6 5.110 6.707 -3.606 1.00 51.21 H new ATOM 0 HD11 LEU A 6 6.300 8.860 -3.734 1.00 64.52 H new ATOM 0 HD12 LEU A 6 6.562 7.873 -5.192 1.00 64.52 H new ATOM 0 HD13 LEU A 6 5.431 9.245 -5.239 1.00 64.52 H new ATOM 0 HD21 LEU A 6 4.184 8.694 -2.477 1.00 24.13 H new ATOM 0 HD22 LEU A 6 3.233 9.072 -3.933 1.00 24.13 H new ATOM 0 HD23 LEU A 6 2.902 7.583 -3.015 1.00 24.13 H new ATOM 118 N GLY A 7 3.734 7.050 -8.552 1.00 33.24 N ATOM 119 CA GLY A 7 4.358 7.072 -9.861 1.00 42.33 C ATOM 120 C GLY A 7 4.120 8.377 -10.595 1.00 4.53 C ATOM 121 O GLY A 7 4.968 8.828 -11.365 1.00 64.42 O ATOM 0 H GLY A 7 3.125 6.250 -8.382 1.00 33.24 H new ATOM 0 HA2 GLY A 7 5.430 6.911 -9.752 1.00 42.33 H new ATOM 0 HA3 GLY A 7 3.971 6.247 -10.459 1.00 42.33 H new ATOM 125 N ARG A 8 2.963 8.986 -10.356 1.00 61.15 N ATOM 126 CA ARG A 8 2.615 10.246 -11.003 1.00 21.35 C ATOM 127 C ARG A 8 3.333 11.415 -10.335 1.00 54.33 C ATOM 128 O ARG A 8 3.572 12.449 -10.960 1.00 1.12 O ATOM 129 CB ARG A 8 1.102 10.467 -10.954 1.00 42.14 C ATOM 130 CG ARG A 8 0.299 9.312 -11.529 1.00 31.33 C ATOM 131 CD ARG A 8 -1.152 9.362 -11.076 1.00 1.33 C ATOM 132 NE ARG A 8 -2.046 8.712 -12.030 1.00 52.51 N ATOM 133 CZ ARG A 8 -3.364 8.884 -12.037 1.00 25.54 C ATOM 134 NH1 ARG A 8 -3.936 9.680 -11.145 1.00 34.13 N ATOM 135 NH2 ARG A 8 -4.111 8.258 -12.937 1.00 64.41 N ATOM 0 H ARG A 8 2.251 8.628 -9.720 1.00 61.15 H new ATOM 0 HA ARG A 8 2.934 10.193 -12.044 1.00 21.35 H new ATOM 0 HB2 ARG A 8 0.800 10.629 -9.919 1.00 42.14 H new ATOM 0 HB3 ARG A 8 0.858 11.377 -11.503 1.00 42.14 H new ATOM 0 HG2 ARG A 8 0.343 9.344 -12.618 1.00 31.33 H new ATOM 0 HG3 ARG A 8 0.746 8.367 -11.219 1.00 31.33 H new ATOM 0 HD2 ARG A 8 -1.245 8.878 -10.104 1.00 1.33 H new ATOM 0 HD3 ARG A 8 -1.455 10.401 -10.945 1.00 1.33 H new ATOM 0 HE ARG A 8 -1.637 8.092 -12.729 1.00 52.51 H new ATOM 0 HH11 ARG A 8 -3.365 10.162 -10.451 1.00 34.13 H new ATOM 0 HH12 ARG A 8 -4.948 9.810 -11.152 1.00 34.13 H new ATOM 0 HH21 ARG A 8 -3.674 7.644 -13.624 1.00 64.41 H new ATOM 0 HH22 ARG A 8 -5.122 8.391 -12.942 1.00 64.41 H new ATOM 149 N LYS A 9 3.673 11.245 -9.062 1.00 41.32 N ATOM 150 CA LYS A 9 4.364 12.285 -8.309 1.00 12.20 C ATOM 151 C LYS A 9 5.862 12.262 -8.597 1.00 34.54 C ATOM 152 O LYS A 9 6.554 13.264 -8.416 1.00 35.01 O ATOM 153 CB LYS A 9 4.119 12.105 -6.809 1.00 51.21 C ATOM 154 CG LYS A 9 4.971 13.014 -5.940 1.00 53.43 C ATOM 155 CD LYS A 9 4.700 14.480 -6.234 1.00 50.41 C ATOM 156 CE LYS A 9 5.686 15.385 -5.511 1.00 13.22 C ATOM 157 NZ LYS A 9 5.627 15.202 -4.034 1.00 74.42 N ATOM 0 H LYS A 9 3.481 10.396 -8.530 1.00 41.32 H new ATOM 0 HA LYS A 9 3.967 13.250 -8.623 1.00 12.20 H new ATOM 0 HB2 LYS A 9 3.067 12.294 -6.596 1.00 51.21 H new ATOM 0 HB3 LYS A 9 4.317 11.068 -6.539 1.00 51.21 H new ATOM 0 HG2 LYS A 9 4.768 12.809 -4.889 1.00 53.43 H new ATOM 0 HG3 LYS A 9 6.026 12.797 -6.109 1.00 53.43 H new ATOM 0 HD2 LYS A 9 4.764 14.655 -7.308 1.00 50.41 H new ATOM 0 HD3 LYS A 9 3.684 14.731 -5.930 1.00 50.41 H new ATOM 0 HE2 LYS A 9 6.696 15.176 -5.863 1.00 13.22 H new ATOM 0 HE3 LYS A 9 5.472 16.425 -5.757 1.00 13.22 H new ATOM 0 HZ1 LYS A 9 6.198 15.937 -3.570 1.00 74.42 H new ATOM 0 HZ2 LYS A 9 4.640 15.276 -3.714 1.00 74.42 H new ATOM 0 HZ3 LYS A 9 6.002 14.264 -3.785 1.00 74.42 H new ATOM 171 N ILE A 10 6.355 11.113 -9.046 1.00 21.41 N ATOM 172 CA ILE A 10 7.770 10.961 -9.361 1.00 21.42 C ATOM 173 C ILE A 10 7.991 10.866 -10.867 1.00 21.03 C ATOM 174 O ILE A 10 8.543 11.778 -11.482 1.00 24.43 O ATOM 175 CB ILE A 10 8.366 9.711 -8.686 1.00 71.24 C ATOM 176 CG1 ILE A 10 8.042 9.708 -7.191 1.00 5.51 C ATOM 177 CG2 ILE A 10 9.870 9.655 -8.909 1.00 11.13 C ATOM 178 CD1 ILE A 10 8.464 8.440 -6.483 1.00 64.34 C ATOM 0 H ILE A 10 5.796 10.274 -9.200 1.00 21.41 H new ATOM 0 HA ILE A 10 8.276 11.847 -8.977 1.00 21.42 H new ATOM 0 HB ILE A 10 7.919 8.825 -9.136 1.00 71.24 H new ATOM 0 HG12 ILE A 10 8.534 10.559 -6.719 1.00 5.51 H new ATOM 0 HG13 ILE A 10 6.969 9.848 -7.060 1.00 5.51 H new ATOM 0 HG21 ILE A 10 10.277 8.766 -8.426 1.00 11.13 H new ATOM 0 HG22 ILE A 10 10.078 9.614 -9.978 1.00 11.13 H new ATOM 0 HG23 ILE A 10 10.334 10.544 -8.483 1.00 11.13 H new ATOM 0 HD11 ILE A 10 8.203 8.509 -5.427 1.00 64.34 H new ATOM 0 HD12 ILE A 10 7.952 7.587 -6.928 1.00 64.34 H new ATOM 0 HD13 ILE A 10 9.542 8.309 -6.583 1.00 64.34 H new ATOM 190 N ALA A 11 7.554 9.757 -11.455 1.00 3.12 N ATOM 191 CA ALA A 11 7.701 9.545 -12.889 1.00 73.24 C ATOM 192 C ALA A 11 6.880 8.346 -13.354 1.00 0.35 C ATOM 193 O ALA A 11 7.080 7.225 -12.885 1.00 11.22 O ATOM 194 CB ALA A 11 9.167 9.353 -13.248 1.00 0.44 C ATOM 0 H ALA A 11 7.095 8.992 -10.960 1.00 3.12 H new ATOM 0 HA ALA A 11 7.326 10.431 -13.402 1.00 73.24 H new ATOM 0 HB1 ALA A 11 9.261 9.196 -14.322 1.00 0.44 H new ATOM 0 HB2 ALA A 11 9.731 10.240 -12.960 1.00 0.44 H new ATOM 0 HB3 ALA A 11 9.561 8.485 -12.719 1.00 0.44 H new ATOM 200 N HIS A 12 5.955 8.590 -14.277 1.00 22.13 N ATOM 201 CA HIS A 12 5.104 7.530 -14.804 1.00 74.32 C ATOM 202 C HIS A 12 5.941 6.349 -15.286 1.00 23.02 C ATOM 203 O HIS A 12 6.708 6.468 -16.240 1.00 62.44 O ATOM 204 CB HIS A 12 4.243 8.061 -15.951 1.00 20.11 C ATOM 205 CG HIS A 12 5.037 8.692 -17.053 1.00 71.11 C ATOM 206 ND1 HIS A 12 5.498 9.990 -17.000 1.00 44.30 N ATOM 207 CD2 HIS A 12 5.452 8.195 -18.242 1.00 24.25 C ATOM 208 CE1 HIS A 12 6.162 10.265 -18.109 1.00 13.11 C ATOM 209 NE2 HIS A 12 6.149 9.192 -18.879 1.00 31.11 N ATOM 0 H HIS A 12 5.776 9.512 -14.675 1.00 22.13 H new ATOM 0 HA HIS A 12 4.454 7.187 -13.999 1.00 74.32 H new ATOM 0 HB2 HIS A 12 3.654 7.241 -16.362 1.00 20.11 H new ATOM 0 HB3 HIS A 12 3.538 8.793 -15.557 1.00 20.11 H new ATOM 0 HD2 HIS A 12 5.269 7.200 -18.619 1.00 24.25 H new ATOM 0 HE1 HIS A 12 6.635 11.207 -18.345 1.00 13.11 H new ATOM 0 HE2 HIS A 12 6.586 9.116 -19.798 1.00 31.11 H new ATOM 217 N GLY A 13 5.789 5.210 -14.617 1.00 62.44 N ATOM 218 CA GLY A 13 6.539 4.024 -14.991 1.00 54.54 C ATOM 219 C GLY A 13 7.933 4.009 -14.398 1.00 3.12 C ATOM 220 O GLY A 13 8.856 3.435 -14.976 1.00 50.03 O ATOM 0 H GLY A 13 5.160 5.087 -13.823 1.00 62.44 H new ATOM 0 HA2 GLY A 13 5.998 3.137 -14.662 1.00 54.54 H new ATOM 0 HA3 GLY A 13 6.609 3.970 -16.077 1.00 54.54 H new ATOM 224 N VAL A 14 8.089 4.643 -13.240 1.00 0.21 N ATOM 225 CA VAL A 14 9.381 4.701 -12.568 1.00 25.14 C ATOM 226 C VAL A 14 9.503 3.605 -11.515 1.00 33.21 C ATOM 227 O VAL A 14 10.198 3.766 -10.512 1.00 23.22 O ATOM 228 CB VAL A 14 9.604 6.069 -11.896 1.00 45.14 C ATOM 229 CG1 VAL A 14 8.722 6.210 -10.665 1.00 44.23 C ATOM 230 CG2 VAL A 14 11.071 6.252 -11.536 1.00 12.44 C ATOM 0 H VAL A 14 7.336 5.124 -12.748 1.00 0.21 H new ATOM 0 HA VAL A 14 10.142 4.552 -13.334 1.00 25.14 H new ATOM 0 HB VAL A 14 9.327 6.851 -12.603 1.00 45.14 H new ATOM 0 HG11 VAL A 14 8.894 7.183 -10.204 1.00 44.23 H new ATOM 0 HG12 VAL A 14 7.675 6.126 -10.956 1.00 44.23 H new ATOM 0 HG13 VAL A 14 8.964 5.422 -9.952 1.00 44.23 H new ATOM 0 HG21 VAL A 14 11.211 7.224 -11.062 1.00 12.44 H new ATOM 0 HG22 VAL A 14 11.378 5.465 -10.847 1.00 12.44 H new ATOM 0 HG23 VAL A 14 11.677 6.199 -12.440 1.00 12.44 H new ATOM 240 N LYS A 15 8.821 2.489 -11.750 1.00 24.42 N ATOM 241 CA LYS A 15 8.853 1.363 -10.824 1.00 10.05 C ATOM 242 C LYS A 15 10.289 0.982 -10.479 1.00 2.22 C ATOM 243 O LYS A 15 10.566 0.486 -9.386 1.00 41.25 O ATOM 244 CB LYS A 15 8.126 0.159 -11.426 1.00 54.15 C ATOM 245 CG LYS A 15 8.623 -0.221 -12.810 1.00 72.33 C ATOM 246 CD LYS A 15 8.125 -1.596 -13.223 1.00 62.41 C ATOM 247 CE LYS A 15 6.610 -1.625 -13.355 1.00 2.42 C ATOM 248 NZ LYS A 15 6.103 -2.996 -13.635 1.00 22.40 N ATOM 0 H LYS A 15 8.239 2.340 -12.574 1.00 24.42 H new ATOM 0 HA LYS A 15 8.346 1.665 -9.908 1.00 10.05 H new ATOM 0 HB2 LYS A 15 8.243 -0.696 -10.760 1.00 54.15 H new ATOM 0 HB3 LYS A 15 7.060 0.378 -11.479 1.00 54.15 H new ATOM 0 HG2 LYS A 15 8.288 0.521 -13.534 1.00 72.33 H new ATOM 0 HG3 LYS A 15 9.713 -0.209 -12.822 1.00 72.33 H new ATOM 0 HD2 LYS A 15 8.579 -1.878 -14.173 1.00 62.41 H new ATOM 0 HD3 LYS A 15 8.441 -2.335 -12.486 1.00 62.41 H new ATOM 0 HE2 LYS A 15 6.158 -1.252 -12.436 1.00 2.42 H new ATOM 0 HE3 LYS A 15 6.303 -0.954 -14.157 1.00 2.42 H new ATOM 0 HZ1 LYS A 15 5.067 -2.973 -13.718 1.00 22.40 H new ATOM 0 HZ2 LYS A 15 6.514 -3.343 -14.525 1.00 22.40 H new ATOM 0 HZ3 LYS A 15 6.374 -3.632 -12.858 1.00 22.40 H new ATOM 262 N LYS A 16 11.200 1.218 -11.417 1.00 4.54 N ATOM 263 CA LYS A 16 12.609 0.903 -11.212 1.00 2.21 C ATOM 264 C LYS A 16 13.278 1.951 -10.328 1.00 64.10 C ATOM 265 O LYS A 16 12.608 2.796 -9.734 1.00 60.21 O ATOM 266 CB LYS A 16 13.334 0.817 -12.557 1.00 23.22 C ATOM 267 CG LYS A 16 12.593 -0.007 -13.596 1.00 1.14 C ATOM 268 CD LYS A 16 13.426 -0.200 -14.852 1.00 33.01 C ATOM 269 CE LYS A 16 14.308 -1.435 -14.751 1.00 43.33 C ATOM 270 NZ LYS A 16 15.384 -1.433 -15.781 1.00 71.02 N ATOM 0 H LYS A 16 10.988 1.627 -12.327 1.00 4.54 H new ATOM 0 HA LYS A 16 12.671 -0.063 -10.710 1.00 2.21 H new ATOM 0 HB2 LYS A 16 13.484 1.825 -12.944 1.00 23.22 H new ATOM 0 HB3 LYS A 16 14.322 0.385 -12.400 1.00 23.22 H new ATOM 0 HG2 LYS A 16 12.337 -0.979 -13.175 1.00 1.14 H new ATOM 0 HG3 LYS A 16 11.656 0.487 -13.852 1.00 1.14 H new ATOM 0 HD2 LYS A 16 12.768 -0.291 -15.716 1.00 33.01 H new ATOM 0 HD3 LYS A 16 14.048 0.680 -15.016 1.00 33.01 H new ATOM 0 HE2 LYS A 16 14.756 -1.482 -13.758 1.00 43.33 H new ATOM 0 HE3 LYS A 16 13.696 -2.329 -14.867 1.00 43.33 H new ATOM 0 HZ1 LYS A 16 15.963 -2.291 -15.679 1.00 71.02 H new ATOM 0 HZ2 LYS A 16 14.957 -1.414 -16.729 1.00 71.02 H new ATOM 0 HZ3 LYS A 16 15.984 -0.593 -15.655 1.00 71.02 H new