USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 88 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 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ -166:sc= -0.158 (180deg=-0.505) USER MOD ----------------------------------------------------------------- ATOM 137 N ALA A 9 -11.539 -1.512 -2.530 1.00 0.00 N ATOM 138 CA ALA A 9 -11.154 -0.219 -3.086 1.00 0.00 C ATOM 139 C ALA A 9 -9.889 0.302 -2.413 1.00 0.00 C ATOM 140 O ALA A 9 -8.913 0.642 -3.084 1.00 0.00 O ATOM 141 CB ALA A 9 -12.287 0.790 -2.895 1.00 0.00 C ATOM 0 HA ALA A 9 -10.957 -0.349 -4.150 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -11.991 1.752 -3.313 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -13.182 0.433 -3.404 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -12.496 0.905 -1.831 1.00 0.00 H new ATOM 147 N GLY A 10 -9.909 0.366 -1.086 1.00 0.00 N ATOM 148 CA GLY A 10 -8.755 0.851 -0.338 1.00 0.00 C ATOM 149 C GLY A 10 -7.509 0.045 -0.679 1.00 0.00 C ATOM 150 O GLY A 10 -6.516 0.596 -1.153 1.00 0.00 O ATOM 0 H GLY A 10 -10.705 0.091 -0.510 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -8.586 1.904 -0.565 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -8.955 0.784 0.731 1.00 0.00 H new ATOM 154 N LYS A 11 -7.566 -1.261 -0.438 1.00 0.00 N ATOM 155 CA LYS A 11 -6.429 -2.122 -0.735 1.00 0.00 C ATOM 156 C LYS A 11 -5.878 -1.793 -2.117 1.00 0.00 C ATOM 157 O LYS A 11 -4.667 -1.815 -2.336 1.00 0.00 O ATOM 158 CB LYS A 11 -6.852 -3.592 -0.682 1.00 0.00 C ATOM 159 CG LYS A 11 -5.609 -4.480 -0.592 1.00 0.00 C ATOM 160 CD LYS A 11 -6.033 -5.935 -0.384 1.00 0.00 C ATOM 161 CE LYS A 11 -4.794 -6.794 -0.126 1.00 0.00 C ATOM 162 NZ LYS A 11 -5.215 -8.146 0.340 1.00 0.00 N ATOM 0 H LYS A 11 -8.375 -1.740 -0.044 1.00 0.00 H new ATOM 0 HA LYS A 11 -5.653 -1.951 0.011 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.498 -3.764 0.179 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.430 -3.847 -1.570 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.018 -4.389 -1.503 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.975 -4.154 0.233 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -6.721 -6.008 0.458 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.565 -6.299 -1.263 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.202 -6.880 -1.037 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -4.160 -6.321 0.623 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.373 -8.730 0.516 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.763 -8.055 1.219 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -5.803 -8.597 -0.389 1.00 0.00 H new ATOM 176 N GLU A 12 -6.779 -1.475 -3.040 1.00 0.00 N ATOM 177 CA GLU A 12 -6.381 -1.128 -4.394 1.00 0.00 C ATOM 178 C GLU A 12 -5.830 0.293 -4.429 1.00 0.00 C ATOM 179 O GLU A 12 -5.030 0.638 -5.299 1.00 0.00 O ATOM 180 CB GLU A 12 -7.580 -1.242 -5.340 1.00 0.00 C ATOM 181 CG GLU A 12 -7.853 -2.715 -5.646 1.00 0.00 C ATOM 182 CD GLU A 12 -9.187 -2.857 -6.371 1.00 0.00 C ATOM 183 OE1 GLU A 12 -9.529 -1.959 -7.123 1.00 0.00 O ATOM 184 OE2 GLU A 12 -9.849 -3.862 -6.163 1.00 0.00 O ATOM 0 H GLU A 12 -7.785 -1.451 -2.874 1.00 0.00 H new ATOM 0 HA GLU A 12 -5.604 -1.820 -4.719 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -8.459 -0.785 -4.886 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -7.380 -0.699 -6.264 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -7.050 -3.122 -6.261 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -7.869 -3.291 -4.720 1.00 0.00 H new ATOM 191 N ALA A 13 -6.255 1.112 -3.471 1.00 0.00 N ATOM 192 CA ALA A 13 -5.789 2.491 -3.399 1.00 0.00 C ATOM 193 C ALA A 13 -4.421 2.549 -2.727 1.00 0.00 C ATOM 194 O ALA A 13 -3.661 3.496 -2.925 1.00 0.00 O ATOM 195 CB ALA A 13 -6.786 3.342 -2.611 1.00 0.00 C ATOM 0 H ALA A 13 -6.915 0.847 -2.740 1.00 0.00 H new ATOM 0 HA ALA A 13 -5.705 2.884 -4.412 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -6.428 4.371 -2.563 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.756 3.318 -3.107 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -6.885 2.945 -1.601 1.00 0.00 H new ATOM 201 N ALA A 14 -4.115 1.525 -1.934 1.00 0.00 N ATOM 202 CA ALA A 14 -2.834 1.465 -1.237 1.00 0.00 C ATOM 203 C ALA A 14 -1.786 0.767 -2.098 1.00 0.00 C ATOM 204 O ALA A 14 -0.592 0.821 -1.803 1.00 0.00 O ATOM 205 CB ALA A 14 -2.993 0.711 0.084 1.00 0.00 C ATOM 0 H ALA A 14 -4.732 0.731 -1.759 1.00 0.00 H new ATOM 0 HA ALA A 14 -2.504 2.484 -1.037 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.033 0.671 0.598 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.719 1.227 0.712 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.341 -0.303 -0.115 1.00 0.00 H new ATOM 211 N LYS A 15 -2.238 0.111 -3.163 1.00 0.00 N ATOM 212 CA LYS A 15 -1.322 -0.594 -4.054 1.00 0.00 C ATOM 213 C LYS A 15 -0.186 0.327 -4.486 1.00 0.00 C ATOM 214 O LYS A 15 0.950 -0.113 -4.649 1.00 0.00 O ATOM 215 CB LYS A 15 -2.077 -1.116 -5.284 1.00 0.00 C ATOM 216 CG LYS A 15 -2.318 0.026 -6.277 1.00 0.00 C ATOM 217 CD LYS A 15 -3.285 -0.440 -7.367 1.00 0.00 C ATOM 218 CE LYS A 15 -3.632 0.738 -8.281 1.00 0.00 C ATOM 219 NZ LYS A 15 -4.263 0.228 -9.532 1.00 0.00 N ATOM 0 H LYS A 15 -3.221 0.053 -3.428 1.00 0.00 H new ATOM 0 HA LYS A 15 -0.897 -1.441 -3.516 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -1.504 -1.910 -5.763 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -3.029 -1.550 -4.979 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.728 0.892 -5.758 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -1.374 0.339 -6.723 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -2.834 -1.244 -7.948 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -4.192 -0.843 -6.915 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -4.312 1.420 -7.770 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.732 1.304 -8.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -4.499 1.028 -10.153 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -3.600 -0.407 -10.021 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -5.131 -0.294 -9.295 1.00 0.00 H new ATOM 233 N ALA A 16 -0.496 1.607 -4.659 1.00 0.00 N ATOM 234 CA ALA A 16 0.515 2.576 -5.059 1.00 0.00 C ATOM 235 C ALA A 16 1.610 2.624 -4.007 1.00 0.00 C ATOM 236 O ALA A 16 2.766 2.290 -4.274 1.00 0.00 O ATOM 237 CB ALA A 16 -0.119 3.961 -5.203 1.00 0.00 C ATOM 0 H ALA A 16 -1.431 1.994 -4.530 1.00 0.00 H new ATOM 0 HA ALA A 16 0.941 2.278 -6.017 1.00 0.00 H new ATOM 0 HB1 ALA A 16 0.643 4.681 -5.502 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.902 3.926 -5.960 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -0.550 4.265 -4.249 1.00 0.00 H new ATOM 243 N ALA A 17 1.226 3.026 -2.805 1.00 0.00 N ATOM 244 CA ALA A 17 2.167 3.102 -1.696 1.00 0.00 C ATOM 245 C ALA A 17 2.908 1.785 -1.556 1.00 0.00 C ATOM 246 O ALA A 17 4.137 1.737 -1.572 1.00 0.00 O ATOM 247 CB ALA A 17 1.413 3.387 -0.399 1.00 0.00 C ATOM 0 H ALA A 17 0.273 3.304 -2.572 1.00 0.00 H new ATOM 0 HA ALA A 17 2.879 3.903 -1.893 1.00 0.00 H new ATOM 0 HB1 ALA A 17 2.120 3.443 0.428 1.00 0.00 H new ATOM 0 HB2 ALA A 17 0.882 4.335 -0.487 1.00 0.00 H new ATOM 0 HB3 ALA A 17 0.697 2.587 -0.211 1.00 0.00 H new ATOM 253 N ALA A 18 2.131 0.725 -1.415 1.00 0.00 N ATOM 254 CA ALA A 18 2.672 -0.626 -1.265 1.00 0.00 C ATOM 255 C ALA A 18 4.010 -0.770 -1.988 1.00 0.00 C ATOM 256 O ALA A 18 4.996 -1.212 -1.398 1.00 0.00 O ATOM 257 CB ALA A 18 1.677 -1.645 -1.824 1.00 0.00 C ATOM 0 H ALA A 18 1.112 0.770 -1.401 1.00 0.00 H new ATOM 0 HA ALA A 18 2.835 -0.810 -0.203 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.083 -2.650 -1.711 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.736 -1.571 -1.280 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.502 -1.441 -2.880 1.00 0.00 H new ATOM 263 N LYS A 19 4.042 -0.394 -3.264 1.00 0.00 N ATOM 264 CA LYS A 19 5.270 -0.489 -4.041 1.00 0.00 C ATOM 265 C LYS A 19 6.203 0.660 -3.683 1.00 0.00 C ATOM 266 O LYS A 19 7.229 0.466 -3.031 1.00 0.00 O ATOM 267 CB LYS A 19 4.972 -0.439 -5.547 1.00 0.00 C ATOM 268 CG LYS A 19 3.658 -1.168 -5.872 1.00 0.00 C ATOM 269 CD LYS A 19 2.818 -0.289 -6.800 1.00 0.00 C ATOM 270 CE LYS A 19 1.638 -1.095 -7.346 1.00 0.00 C ATOM 271 NZ LYS A 19 0.741 -0.196 -8.126 1.00 0.00 N ATOM 0 H LYS A 19 3.240 -0.025 -3.775 1.00 0.00 H new ATOM 0 HA LYS A 19 5.744 -1.441 -3.804 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.907 0.599 -5.874 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.793 -0.897 -6.099 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.867 -2.126 -6.348 1.00 0.00 H new ATOM 0 HG3 LYS A 19 3.108 -1.380 -4.955 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.455 0.585 -6.259 1.00 0.00 H new ATOM 0 HD3 LYS A 19 3.432 0.078 -7.623 1.00 0.00 H new ATOM 0 HE2 LYS A 19 1.999 -1.905 -7.980 1.00 0.00 H new ATOM 0 HE3 LYS A 19 1.086 -1.554 -6.525 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -0.167 -0.673 -8.295 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 0.577 0.681 -7.591 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 1.186 0.033 -9.037 1.00 0.00 H new ATOM 285 N ALA A 20 5.834 1.858 -4.121 1.00 0.00 N ATOM 286 CA ALA A 20 6.636 3.047 -3.852 1.00 0.00 C ATOM 287 C ALA A 20 7.140 3.047 -2.411 1.00 0.00 C ATOM 288 O ALA A 20 8.088 3.757 -2.076 1.00 0.00 O ATOM 289 CB ALA A 20 5.803 4.307 -4.101 1.00 0.00 C ATOM 0 H ALA A 20 4.987 2.032 -4.662 1.00 0.00 H new ATOM 0 HA ALA A 20 7.495 3.038 -4.523 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.409 5.190 -3.898 1.00 0.00 H new ATOM 0 HB2 ALA A 20 5.472 4.325 -5.139 1.00 0.00 H new ATOM 0 HB3 ALA A 20 4.934 4.304 -3.443 1.00 0.00 H new ATOM 295 N ALA A 21 6.500 2.247 -1.564 1.00 0.00 N ATOM 296 CA ALA A 21 6.890 2.163 -0.161 1.00 0.00 C ATOM 297 C ALA A 21 7.986 1.120 0.032 1.00 0.00 C ATOM 298 O ALA A 21 9.140 1.458 0.291 1.00 0.00 O ATOM 299 CB ALA A 21 5.677 1.794 0.696 1.00 0.00 C ATOM 0 H ALA A 21 5.714 1.651 -1.822 1.00 0.00 H new ATOM 0 HA ALA A 21 7.273 3.136 0.148 1.00 0.00 H new ATOM 0 HB1 ALA A 21 5.976 1.733 1.742 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.906 2.556 0.583 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.284 0.830 0.374 1.00 0.00 H new