USER MOD reduce.3.24.130724 H: found=0, std=0, add=97, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 98 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 18 LYS NZ :NH3+ 142:sc= -0.819 (180deg=-0.00851) USER MOD Set 1.2: A 19 LYS NZ :NH3+ 172:sc= -3.11 (180deg=-2.09) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 123 N VAL A 9 2.651 2.344 0.608 1.00 0.00 N ATOM 124 CA VAL A 9 1.628 2.313 -0.424 1.00 0.00 C ATOM 125 C VAL A 9 0.926 0.966 -0.408 1.00 0.00 C ATOM 126 O VAL A 9 -0.281 0.877 -0.627 1.00 0.00 O ATOM 127 CB VAL A 9 2.215 2.564 -1.824 1.00 0.00 C ATOM 128 CG1 VAL A 9 1.103 2.609 -2.865 1.00 0.00 C ATOM 129 CG2 VAL A 9 3.024 3.852 -1.838 1.00 0.00 C ATOM 0 HA VAL A 9 0.919 3.112 -0.209 1.00 0.00 H new ATOM 0 HB VAL A 9 2.884 1.741 -2.075 1.00 0.00 H new ATOM 0 HG11 VAL A 9 1.534 2.787 -3.850 1.00 0.00 H new ATOM 0 HG12 VAL A 9 0.570 1.658 -2.869 1.00 0.00 H new ATOM 0 HG13 VAL A 9 0.409 3.414 -2.622 1.00 0.00 H new ATOM 0 HG21 VAL A 9 3.432 4.015 -2.836 1.00 0.00 H new ATOM 0 HG22 VAL A 9 2.380 4.689 -1.569 1.00 0.00 H new ATOM 0 HG23 VAL A 9 3.841 3.777 -1.120 1.00 0.00 H new ATOM 139 N GLY A 10 1.694 -0.082 -0.118 1.00 0.00 N ATOM 140 CA GLY A 10 1.130 -1.413 -0.048 1.00 0.00 C ATOM 141 C GLY A 10 0.099 -1.512 1.053 1.00 0.00 C ATOM 142 O GLY A 10 -0.830 -2.316 0.978 1.00 0.00 O ATOM 0 H GLY A 10 2.695 -0.030 0.069 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.671 -1.667 -1.003 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.924 -2.139 0.127 1.00 0.00 H new ATOM 146 N SER A 11 0.259 -0.673 2.074 1.00 0.00 N ATOM 147 CA SER A 11 -0.668 -0.650 3.195 1.00 0.00 C ATOM 148 C SER A 11 -1.965 0.032 2.784 1.00 0.00 C ATOM 149 O SER A 11 -3.055 -0.494 3.008 1.00 0.00 O ATOM 150 CB SER A 11 -0.045 0.075 4.390 1.00 0.00 C ATOM 151 OG SER A 11 1.132 -0.581 4.827 1.00 0.00 O ATOM 0 H SER A 11 1.023 -0.001 2.145 1.00 0.00 H new ATOM 0 HA SER A 11 -0.886 -1.677 3.489 1.00 0.00 H new ATOM 0 HB2 SER A 11 0.189 1.103 4.114 1.00 0.00 H new ATOM 0 HB3 SER A 11 -0.765 0.120 5.207 1.00 0.00 H new ATOM 0 HG SER A 11 1.512 -0.097 5.590 1.00 0.00 H new ATOM 157 N ALA A 12 -1.836 1.197 2.156 1.00 0.00 N ATOM 158 CA ALA A 12 -2.996 1.939 1.687 1.00 0.00 C ATOM 159 C ALA A 12 -3.576 1.279 0.447 1.00 0.00 C ATOM 160 O ALA A 12 -4.717 1.532 0.059 1.00 0.00 O ATOM 161 CB ALA A 12 -2.625 3.388 1.402 1.00 0.00 C ATOM 0 H ALA A 12 -0.940 1.645 1.962 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.754 1.931 2.470 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -3.505 3.927 1.052 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -2.253 3.854 2.314 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -1.851 3.421 0.635 1.00 0.00 H new ATOM 167 N LEU A 13 -2.769 0.426 -0.160 1.00 0.00 N ATOM 168 CA LEU A 13 -3.155 -0.302 -1.357 1.00 0.00 C ATOM 169 C LEU A 13 -4.140 -1.417 -1.029 1.00 0.00 C ATOM 170 O LEU A 13 -5.010 -1.746 -1.835 1.00 0.00 O ATOM 171 CB LEU A 13 -1.914 -0.875 -2.026 1.00 0.00 C ATOM 172 CG LEU A 13 -1.287 0.017 -3.099 1.00 0.00 C ATOM 173 CD1 LEU A 13 0.112 -0.469 -3.446 1.00 0.00 C ATOM 174 CD2 LEU A 13 -2.164 0.051 -4.342 1.00 0.00 C ATOM 0 H LEU A 13 -1.825 0.218 0.164 1.00 0.00 H new ATOM 0 HA LEU A 13 -3.650 0.389 -2.039 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -1.166 -1.075 -1.259 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.172 -1.833 -2.477 1.00 0.00 H new ATOM 0 HG LEU A 13 -1.210 1.030 -2.704 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.542 0.177 -4.211 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.738 -0.443 -2.554 1.00 0.00 H new ATOM 0 HD13 LEU A 13 0.059 -1.491 -3.822 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.703 0.690 -5.095 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -2.272 -0.958 -4.739 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.147 0.446 -4.083 1.00 0.00 H new ATOM 186 N GLY A 14 -4.010 -1.983 0.166 1.00 0.00 N ATOM 187 CA GLY A 14 -4.908 -3.039 0.582 1.00 0.00 C ATOM 188 C GLY A 14 -6.132 -2.466 1.250 1.00 0.00 C ATOM 189 O GLY A 14 -7.221 -3.038 1.186 1.00 0.00 O ATOM 0 H GLY A 14 -3.299 -1.728 0.852 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.204 -3.633 -0.283 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -4.394 -3.711 1.269 1.00 0.00 H new ATOM 193 N GLY A 15 -5.944 -1.316 1.884 1.00 0.00 N ATOM 194 CA GLY A 15 -7.032 -0.649 2.555 1.00 0.00 C ATOM 195 C GLY A 15 -7.956 0.054 1.582 1.00 0.00 C ATOM 196 O GLY A 15 -9.164 0.119 1.798 1.00 0.00 O ATOM 0 H GLY A 15 -5.047 -0.833 1.943 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -7.601 -1.377 3.134 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -6.631 0.077 3.262 1.00 0.00 H new ATOM 200 N LEU A 16 -7.386 0.570 0.495 1.00 0.00 N ATOM 201 CA LEU A 16 -8.164 1.257 -0.522 1.00 0.00 C ATOM 202 C LEU A 16 -8.893 0.245 -1.394 1.00 0.00 C ATOM 203 O LEU A 16 -9.881 0.564 -2.054 1.00 0.00 O ATOM 204 CB LEU A 16 -7.249 2.130 -1.384 1.00 0.00 C ATOM 205 CG LEU A 16 -7.956 3.229 -2.178 1.00 0.00 C ATOM 206 CD1 LEU A 16 -7.073 4.462 -2.285 1.00 0.00 C ATOM 207 CD2 LEU A 16 -8.339 2.722 -3.561 1.00 0.00 C ATOM 0 H LEU A 16 -6.386 0.523 0.300 1.00 0.00 H new ATOM 0 HA LEU A 16 -8.899 1.895 -0.032 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -6.502 2.593 -0.739 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -6.713 1.487 -2.082 1.00 0.00 H new ATOM 0 HG LEU A 16 -8.867 3.506 -1.649 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -7.593 5.233 -2.853 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -6.848 4.836 -1.286 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -6.144 4.201 -2.792 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -8.841 3.516 -4.113 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -7.441 2.418 -4.099 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -9.010 1.868 -3.463 1.00 0.00 H new ATOM 219 N LEU A 17 -8.385 -0.982 -1.383 1.00 0.00 N ATOM 220 CA LEU A 17 -8.950 -2.064 -2.155 1.00 0.00 C ATOM 221 C LEU A 17 -10.209 -2.601 -1.502 1.00 0.00 C ATOM 222 O LEU A 17 -11.041 -3.232 -2.153 1.00 0.00 O ATOM 223 CB LEU A 17 -7.931 -3.187 -2.328 1.00 0.00 C ATOM 224 CG LEU A 17 -7.087 -3.107 -3.602 1.00 0.00 C ATOM 225 CD1 LEU A 17 -5.766 -3.840 -3.416 1.00 0.00 C ATOM 226 CD2 LEU A 17 -7.856 -3.677 -4.784 1.00 0.00 C ATOM 0 H LEU A 17 -7.567 -1.247 -0.834 1.00 0.00 H new ATOM 0 HA LEU A 17 -9.214 -1.671 -3.137 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -7.262 -3.186 -1.467 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -8.459 -4.140 -2.320 1.00 0.00 H new ATOM 0 HG LEU A 17 -6.869 -2.059 -3.807 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -5.180 -3.772 -4.333 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -5.210 -3.386 -2.595 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -5.960 -4.888 -3.187 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -7.242 -3.613 -5.682 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -8.104 -4.720 -4.588 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -8.774 -3.107 -4.930 1.00 0.00 H new ATOM 238 N LYS A 18 -10.330 -2.374 -0.203 1.00 0.00 N ATOM 239 CA LYS A 18 -11.468 -2.863 0.537 1.00 0.00 C ATOM 240 C LYS A 18 -12.773 -2.298 -0.023 1.00 0.00 C ATOM 241 O LYS A 18 -13.724 -3.040 -0.267 1.00 0.00 O ATOM 242 CB LYS A 18 -11.292 -2.570 2.041 1.00 0.00 C ATOM 243 CG LYS A 18 -12.248 -1.536 2.625 1.00 0.00 C ATOM 244 CD LYS A 18 -11.507 -0.422 3.345 1.00 0.00 C ATOM 245 CE LYS A 18 -11.661 0.901 2.612 1.00 0.00 C ATOM 246 NZ LYS A 18 -12.698 1.764 3.243 1.00 0.00 N ATOM 0 H LYS A 18 -9.652 -1.854 0.354 1.00 0.00 H new ATOM 0 HA LYS A 18 -11.527 -3.945 0.422 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -11.413 -3.503 2.592 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -10.270 -2.231 2.210 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -12.855 -1.111 1.826 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -12.932 -2.025 3.319 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -11.889 -0.325 4.361 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -10.450 -0.676 3.425 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -10.706 1.426 2.605 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -11.929 0.712 1.572 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -12.388 2.756 3.214 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -13.594 1.666 2.724 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -12.837 1.473 4.232 1.00 0.00 H new ATOM 260 N LYS A 19 -12.810 -0.984 -0.232 1.00 0.00 N ATOM 261 CA LYS A 19 -14.000 -0.336 -0.769 1.00 0.00 C ATOM 262 C LYS A 19 -13.935 -0.235 -2.292 1.00 0.00 C ATOM 263 O LYS A 19 -14.917 0.120 -2.944 1.00 0.00 O ATOM 264 CB LYS A 19 -14.182 1.047 -0.129 1.00 0.00 C ATOM 265 CG LYS A 19 -13.671 2.203 -0.973 1.00 0.00 C ATOM 266 CD LYS A 19 -12.218 2.009 -1.376 1.00 0.00 C ATOM 267 CE LYS A 19 -11.247 2.325 -0.252 1.00 0.00 C ATOM 268 NZ LYS A 19 -11.845 3.188 0.807 1.00 0.00 N ATOM 0 H LYS A 19 -12.033 -0.352 -0.038 1.00 0.00 H new ATOM 0 HA LYS A 19 -14.867 -0.948 -0.521 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -15.241 1.203 0.075 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -13.667 1.060 0.832 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -14.286 2.300 -1.867 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -13.772 3.133 -0.414 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -12.070 0.978 -1.699 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -11.995 2.646 -2.232 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -10.903 1.393 0.197 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -10.370 2.822 -0.666 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -11.187 3.259 1.609 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -12.025 4.137 0.421 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -12.741 2.770 1.130 1.00 0.00 H new ATOM 282 N ILE A 20 -12.760 -0.523 -2.846 1.00 0.00 N ATOM 283 CA ILE A 20 -12.549 -0.441 -4.284 1.00 0.00 C ATOM 284 C ILE A 20 -13.615 -1.220 -5.055 1.00 0.00 C ATOM 285 O ILE A 20 -14.218 -2.140 -4.465 1.00 0.00 O ATOM 286 CB ILE A 20 -11.144 -0.950 -4.674 1.00 0.00 C ATOM 287 CG1 ILE A 20 -10.711 -0.341 -6.008 1.00 0.00 C ATOM 288 CG2 ILE A 20 -11.112 -2.473 -4.746 1.00 0.00 C ATOM 289 CD1 ILE A 20 -9.218 -0.398 -6.242 1.00 0.00 C ATOM 290 OXT ILE A 20 -13.835 -0.901 -6.243 1.00 0.00 O ATOM 0 H ILE A 20 -11.939 -0.816 -2.317 1.00 0.00 H new ATOM 0 HA ILE A 20 -12.628 0.612 -4.556 1.00 0.00 H new ATOM 0 HB ILE A 20 -10.442 -0.636 -3.901 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -11.218 -0.864 -6.819 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -11.037 0.698 -6.047 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -10.111 -2.803 -5.023 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -11.376 -2.889 -3.774 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -11.827 -2.817 -5.493 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -8.984 0.052 -7.207 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -8.705 0.150 -5.452 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -8.888 -1.437 -6.236 1.00 0.00 H new