USER MOD reduce.3.24.130724 H: found=0, std=0, add=122, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 123 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 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 HIS : no HD1:sc= -0.0522 X(o=-0.052,f=-0.011) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ -168:sc= 0.944 (180deg=0.854) USER MOD ----------------------------------------------------------------- ATOM 92 N LYS A 7 6.966 -1.082 3.179 1.00 0.00 N ATOM 93 CA LYS A 7 5.801 -1.444 2.373 1.00 0.00 C ATOM 94 C LYS A 7 5.472 -0.360 1.349 1.00 0.00 C ATOM 95 O LYS A 7 4.365 0.179 1.330 1.00 0.00 O ATOM 96 CB LYS A 7 4.587 -1.740 3.257 1.00 0.00 C ATOM 97 CG LYS A 7 4.569 -3.157 3.822 1.00 0.00 C ATOM 98 CD LYS A 7 5.677 -3.394 4.836 1.00 0.00 C ATOM 99 CE LYS A 7 5.425 -2.625 6.125 1.00 0.00 C ATOM 100 NZ LYS A 7 6.457 -2.911 7.155 1.00 0.00 N ATOM 0 HA LYS A 7 6.053 -2.353 1.828 1.00 0.00 H new ATOM 0 HB2 LYS A 7 4.568 -1.029 4.083 1.00 0.00 H new ATOM 0 HB3 LYS A 7 3.678 -1.578 2.677 1.00 0.00 H new ATOM 0 HG2 LYS A 7 3.604 -3.345 4.293 1.00 0.00 H new ATOM 0 HG3 LYS A 7 4.670 -3.872 3.005 1.00 0.00 H new ATOM 0 HD2 LYS A 7 5.750 -4.459 5.055 1.00 0.00 H new ATOM 0 HD3 LYS A 7 6.633 -3.090 4.410 1.00 0.00 H new ATOM 0 HE2 LYS A 7 5.411 -1.556 5.913 1.00 0.00 H new ATOM 0 HE3 LYS A 7 4.441 -2.885 6.516 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 6.248 -2.367 8.016 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 6.453 -3.927 7.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 7.393 -2.639 6.793 1.00 0.00 H new ATOM 114 N LYS A 8 6.445 -0.058 0.494 1.00 0.00 N ATOM 115 CA LYS A 8 6.317 1.034 -0.475 1.00 0.00 C ATOM 116 C LYS A 8 5.102 0.857 -1.385 1.00 0.00 C ATOM 117 O LYS A 8 4.530 1.828 -1.874 1.00 0.00 O ATOM 118 CB LYS A 8 7.601 1.193 -1.316 1.00 0.00 C ATOM 119 CG LYS A 8 7.765 0.169 -2.438 1.00 0.00 C ATOM 120 CD LYS A 8 7.910 -1.244 -1.900 1.00 0.00 C ATOM 121 CE LYS A 8 9.287 -1.491 -1.302 1.00 0.00 C ATOM 122 NZ LYS A 8 9.451 -2.898 -0.848 1.00 0.00 N ATOM 0 H LYS A 8 7.335 -0.554 0.450 1.00 0.00 H new ATOM 0 HA LYS A 8 6.167 1.947 0.102 1.00 0.00 H new ATOM 0 HB2 LYS A 8 7.612 2.192 -1.751 1.00 0.00 H new ATOM 0 HB3 LYS A 8 8.463 1.125 -0.653 1.00 0.00 H new ATOM 0 HG2 LYS A 8 6.902 0.217 -3.102 1.00 0.00 H new ATOM 0 HG3 LYS A 8 8.641 0.422 -3.035 1.00 0.00 H new ATOM 0 HD2 LYS A 8 7.148 -1.422 -1.141 1.00 0.00 H new ATOM 0 HD3 LYS A 8 7.731 -1.958 -2.704 1.00 0.00 H new ATOM 0 HE2 LYS A 8 10.052 -1.257 -2.043 1.00 0.00 H new ATOM 0 HE3 LYS A 8 9.443 -0.817 -0.459 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 10.402 -3.025 -0.447 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 8.738 -3.114 -0.122 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 9.328 -3.540 -1.657 1.00 0.00 H new ATOM 136 N ALA A 9 4.710 -0.385 -1.578 1.00 0.00 N ATOM 137 CA ALA A 9 3.593 -0.715 -2.453 1.00 0.00 C ATOM 138 C ALA A 9 2.261 -0.505 -1.739 1.00 0.00 C ATOM 139 O ALA A 9 1.286 -0.051 -2.339 1.00 0.00 O ATOM 140 CB ALA A 9 3.716 -2.152 -2.939 1.00 0.00 C ATOM 0 H ALA A 9 5.150 -1.193 -1.138 1.00 0.00 H new ATOM 0 HA ALA A 9 3.622 -0.048 -3.315 1.00 0.00 H new ATOM 0 HB1 ALA A 9 2.876 -2.388 -3.592 1.00 0.00 H new ATOM 0 HB2 ALA A 9 4.649 -2.271 -3.490 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.711 -2.827 -2.083 1.00 0.00 H new ATOM 146 N ALA A 10 2.234 -0.816 -0.450 1.00 0.00 N ATOM 147 CA ALA A 10 1.020 -0.688 0.343 1.00 0.00 C ATOM 148 C ALA A 10 0.724 0.776 0.634 1.00 0.00 C ATOM 149 O ALA A 10 -0.434 1.191 0.671 1.00 0.00 O ATOM 150 CB ALA A 10 1.143 -1.479 1.636 1.00 0.00 C ATOM 0 H ALA A 10 3.042 -1.160 0.069 1.00 0.00 H new ATOM 0 HA ALA A 10 0.188 -1.097 -0.231 1.00 0.00 H new ATOM 0 HB1 ALA A 10 0.227 -1.372 2.216 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.305 -2.532 1.404 1.00 0.00 H new ATOM 0 HB3 ALA A 10 1.985 -1.101 2.215 1.00 0.00 H new ATOM 156 N HIS A 11 1.786 1.555 0.816 1.00 0.00 N ATOM 157 CA HIS A 11 1.666 2.983 1.090 1.00 0.00 C ATOM 158 C HIS A 11 0.939 3.686 -0.055 1.00 0.00 C ATOM 159 O HIS A 11 0.154 4.607 0.165 1.00 0.00 O ATOM 160 CB HIS A 11 3.056 3.594 1.288 1.00 0.00 C ATOM 161 CG HIS A 11 3.042 4.970 1.879 1.00 0.00 C ATOM 162 ND1 HIS A 11 3.505 5.239 3.145 1.00 0.00 N ATOM 163 CD2 HIS A 11 2.632 6.156 1.371 1.00 0.00 C ATOM 164 CE1 HIS A 11 3.380 6.528 3.394 1.00 0.00 C ATOM 165 NE2 HIS A 11 2.853 7.108 2.333 1.00 0.00 N ATOM 0 H HIS A 11 2.748 1.217 0.778 1.00 0.00 H new ATOM 0 HA HIS A 11 1.085 3.118 2.003 1.00 0.00 H new ATOM 0 HB2 HIS A 11 3.640 2.939 1.934 1.00 0.00 H new ATOM 0 HB3 HIS A 11 3.566 3.629 0.325 1.00 0.00 H new ATOM 0 HD2 HIS A 11 2.210 6.322 0.391 1.00 0.00 H new ATOM 0 HE1 HIS A 11 3.661 7.024 4.311 1.00 0.00 H new ATOM 0 HE2 HIS A 11 2.644 8.102 2.243 1.00 0.00 H new ATOM 174 N VAL A 12 1.207 3.243 -1.275 1.00 0.00 N ATOM 175 CA VAL A 12 0.582 3.823 -2.453 1.00 0.00 C ATOM 176 C VAL A 12 -0.805 3.220 -2.672 1.00 0.00 C ATOM 177 O VAL A 12 -1.725 3.900 -3.128 1.00 0.00 O ATOM 178 CB VAL A 12 1.448 3.605 -3.714 1.00 0.00 C ATOM 179 CG1 VAL A 12 0.849 4.314 -4.918 1.00 0.00 C ATOM 180 CG2 VAL A 12 2.876 4.077 -3.473 1.00 0.00 C ATOM 0 H VAL A 12 1.855 2.481 -1.474 1.00 0.00 H new ATOM 0 HA VAL A 12 0.487 4.895 -2.282 1.00 0.00 H new ATOM 0 HB VAL A 12 1.468 2.536 -3.926 1.00 0.00 H new ATOM 0 HG11 VAL A 12 1.479 4.144 -5.791 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -0.151 3.924 -5.110 1.00 0.00 H new ATOM 0 HG13 VAL A 12 0.789 5.384 -4.717 1.00 0.00 H new ATOM 0 HG21 VAL A 12 3.470 3.915 -4.373 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.872 5.139 -3.228 1.00 0.00 H new ATOM 0 HG23 VAL A 12 3.310 3.515 -2.646 1.00 0.00 H new ATOM 190 N GLY A 13 -0.949 1.946 -2.327 1.00 0.00 N ATOM 191 CA GLY A 13 -2.211 1.257 -2.519 1.00 0.00 C ATOM 192 C GLY A 13 -3.323 1.811 -1.650 1.00 0.00 C ATOM 193 O GLY A 13 -4.448 1.992 -2.116 1.00 0.00 O ATOM 0 H GLY A 13 -0.210 1.375 -1.916 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -2.504 1.331 -3.566 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -2.078 0.198 -2.299 1.00 0.00 H new ATOM 197 N LYS A 14 -3.007 2.107 -0.391 1.00 0.00 N ATOM 198 CA LYS A 14 -4.002 2.597 0.559 1.00 0.00 C ATOM 199 C LYS A 14 -4.513 3.994 0.198 1.00 0.00 C ATOM 200 O LYS A 14 -5.465 4.485 0.807 1.00 0.00 O ATOM 201 CB LYS A 14 -3.419 2.577 1.980 1.00 0.00 C ATOM 202 CG LYS A 14 -2.235 3.521 2.214 1.00 0.00 C ATOM 203 CD LYS A 14 -2.665 4.963 2.474 1.00 0.00 C ATOM 204 CE LYS A 14 -3.578 5.067 3.686 1.00 0.00 C ATOM 205 NZ LYS A 14 -4.014 6.465 3.937 1.00 0.00 N ATOM 0 H LYS A 14 -2.067 2.016 -0.005 1.00 0.00 H new ATOM 0 HA LYS A 14 -4.862 1.929 0.513 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.211 2.833 2.684 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.103 1.560 2.211 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.653 3.162 3.063 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.579 3.494 1.344 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.783 5.584 2.629 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.180 5.353 1.596 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.454 4.436 3.535 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.058 4.686 4.565 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.634 6.491 4.771 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.181 7.063 4.107 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.533 6.821 3.109 1.00 0.00 H new ATOM 219 N HIS A 15 -3.880 4.632 -0.783 1.00 0.00 N ATOM 220 CA HIS A 15 -4.283 5.967 -1.219 1.00 0.00 C ATOM 221 C HIS A 15 -5.728 5.941 -1.702 1.00 0.00 C ATOM 222 O HIS A 15 -6.500 6.873 -1.464 1.00 0.00 O ATOM 223 CB HIS A 15 -3.379 6.450 -2.350 1.00 0.00 C ATOM 224 CG HIS A 15 -3.351 7.939 -2.526 1.00 0.00 C ATOM 225 ND1 HIS A 15 -3.823 8.572 -3.652 1.00 0.00 N ATOM 226 CD2 HIS A 15 -2.866 8.917 -1.726 1.00 0.00 C ATOM 227 CE1 HIS A 15 -3.629 9.871 -3.542 1.00 0.00 C ATOM 228 NE2 HIS A 15 -3.047 10.111 -2.382 1.00 0.00 N ATOM 0 H HIS A 15 -3.085 4.246 -1.292 1.00 0.00 H new ATOM 0 HA HIS A 15 -4.194 6.650 -0.374 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -2.364 6.099 -2.163 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -3.708 5.992 -3.283 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -2.419 8.784 -0.752 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -3.901 10.614 -4.277 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -2.777 11.030 -2.031 1.00 0.00 H new ATOM 237 N VAL A 16 -6.088 4.856 -2.374 1.00 0.00 N ATOM 238 CA VAL A 16 -7.447 4.661 -2.840 1.00 0.00 C ATOM 239 C VAL A 16 -8.202 3.715 -1.917 1.00 0.00 C ATOM 240 O VAL A 16 -8.936 2.828 -2.359 1.00 0.00 O ATOM 241 CB VAL A 16 -7.501 4.107 -4.262 1.00 0.00 C ATOM 242 CG1 VAL A 16 -7.222 5.200 -5.282 1.00 0.00 C ATOM 243 CG2 VAL A 16 -6.531 2.946 -4.440 1.00 0.00 C ATOM 0 H VAL A 16 -5.450 4.095 -2.608 1.00 0.00 H new ATOM 0 HA VAL A 16 -7.917 5.645 -2.836 1.00 0.00 H new ATOM 0 HB VAL A 16 -8.510 3.730 -4.431 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -7.266 4.780 -6.287 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -7.969 5.988 -5.185 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -6.230 5.617 -5.106 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -6.593 2.574 -5.463 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -5.515 3.286 -4.239 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -6.790 2.146 -3.746 1.00 0.00 H new ATOM 253 N GLY A 17 -8.019 3.934 -0.633 1.00 0.00 N ATOM 254 CA GLY A 17 -8.613 3.090 0.390 1.00 0.00 C ATOM 255 C GLY A 17 -10.126 3.141 0.402 1.00 0.00 C ATOM 256 O GLY A 17 -10.774 2.309 1.040 1.00 0.00 O ATOM 0 H GLY A 17 -7.455 4.701 -0.265 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -8.292 2.060 0.233 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -8.238 3.396 1.367 1.00 0.00 H new ATOM 260 N LYS A 18 -10.687 4.102 -0.317 1.00 0.00 N ATOM 261 CA LYS A 18 -12.133 4.258 -0.394 1.00 0.00 C ATOM 262 C LYS A 18 -12.776 3.010 -0.985 1.00 0.00 C ATOM 263 O LYS A 18 -13.894 2.648 -0.630 1.00 0.00 O ATOM 264 CB LYS A 18 -12.504 5.475 -1.247 1.00 0.00 C ATOM 265 CG LYS A 18 -11.939 6.796 -0.743 1.00 0.00 C ATOM 266 CD LYS A 18 -10.517 7.038 -1.238 1.00 0.00 C ATOM 267 CE LYS A 18 -9.995 8.395 -0.792 1.00 0.00 C ATOM 268 NZ LYS A 18 -8.683 8.728 -1.409 1.00 0.00 N ATOM 0 H LYS A 18 -10.161 4.788 -0.858 1.00 0.00 H new ATOM 0 HA LYS A 18 -12.506 4.408 0.619 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -12.153 5.309 -2.266 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -13.590 5.553 -1.293 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -12.581 7.613 -1.072 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -11.949 6.802 0.347 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -9.861 6.253 -0.862 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -10.494 6.978 -2.326 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -10.722 9.164 -1.052 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -9.896 8.404 0.293 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -8.273 9.554 -0.928 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -8.039 7.917 -1.314 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -8.819 8.946 -2.417 1.00 0.00 H new ATOM 282 N ALA A 19 -12.058 2.353 -1.885 1.00 0.00 N ATOM 283 CA ALA A 19 -12.549 1.140 -2.516 1.00 0.00 C ATOM 284 C ALA A 19 -11.732 -0.065 -2.069 1.00 0.00 C ATOM 285 O ALA A 19 -11.734 -1.110 -2.719 1.00 0.00 O ATOM 286 CB ALA A 19 -12.508 1.277 -4.029 1.00 0.00 C ATOM 0 H ALA A 19 -11.130 2.643 -2.194 1.00 0.00 H new ATOM 0 HA ALA A 19 -13.583 0.986 -2.209 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -12.879 0.360 -4.488 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -13.134 2.115 -4.336 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -11.482 1.454 -4.351 1.00 0.00 H new ATOM 292 N ALA A 20 -11.031 0.082 -0.953 1.00 0.00 N ATOM 293 CA ALA A 20 -10.193 -0.991 -0.434 1.00 0.00 C ATOM 294 C ALA A 20 -10.834 -1.633 0.781 1.00 0.00 C ATOM 295 O ALA A 20 -10.402 -2.690 1.233 1.00 0.00 O ATOM 296 CB ALA A 20 -8.812 -0.474 -0.078 1.00 0.00 C ATOM 0 H ALA A 20 -11.026 0.933 -0.390 1.00 0.00 H new ATOM 0 HA ALA A 20 -10.092 -1.743 -1.216 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -8.205 -1.293 0.307 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -8.339 -0.059 -0.968 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -8.899 0.302 0.683 1.00 0.00 H new ATOM 302 N LEU A 21 -11.886 -0.997 1.288 1.00 0.00 N ATOM 303 CA LEU A 21 -12.589 -1.478 2.477 1.00 0.00 C ATOM 304 C LEU A 21 -13.199 -2.857 2.242 1.00 0.00 C ATOM 305 O LEU A 21 -13.632 -3.523 3.178 1.00 0.00 O ATOM 306 CB LEU A 21 -13.661 -0.464 2.906 1.00 0.00 C ATOM 307 CG LEU A 21 -14.615 0.023 1.807 1.00 0.00 C ATOM 308 CD1 LEU A 21 -15.688 -1.013 1.504 1.00 0.00 C ATOM 309 CD2 LEU A 21 -15.258 1.339 2.215 1.00 0.00 C ATOM 0 H LEU A 21 -12.274 -0.141 0.892 1.00 0.00 H new ATOM 0 HA LEU A 21 -11.864 -1.578 3.285 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -14.256 -0.912 3.702 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -13.159 0.404 3.333 1.00 0.00 H new ATOM 0 HG LEU A 21 -14.030 0.176 0.900 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -16.347 -0.636 0.721 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -15.217 -1.937 1.168 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -16.270 -1.209 2.405 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -15.933 1.674 1.427 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -15.820 1.199 3.138 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -14.483 2.089 2.372 1.00 0.00 H new