USER MOD reduce.3.24.130724 H: found=0, std=0, add=122, rem=0, adj=2 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+ -158:sc= 0 (180deg=-0.354) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00687) USER MOD Single : A 15 HIS : no HD1:sc= -0.131 X(o=-0.13,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 92 N LYS A 7 8.565 -2.155 -1.221 1.00 0.00 N ATOM 93 CA LYS A 7 8.385 -2.496 0.175 1.00 0.00 C ATOM 94 C LYS A 7 7.394 -1.546 0.846 1.00 0.00 C ATOM 95 O LYS A 7 6.672 -1.929 1.763 1.00 0.00 O ATOM 96 CB LYS A 7 9.729 -2.457 0.893 1.00 0.00 C ATOM 97 CG LYS A 7 10.706 -3.532 0.439 1.00 0.00 C ATOM 98 CD LYS A 7 10.118 -4.927 0.598 1.00 0.00 C ATOM 99 CE LYS A 7 9.848 -5.264 2.055 1.00 0.00 C ATOM 100 NZ LYS A 7 9.145 -6.566 2.194 1.00 0.00 N ATOM 0 HA LYS A 7 7.977 -3.505 0.236 1.00 0.00 H new ATOM 0 HB2 LYS A 7 10.184 -1.479 0.738 1.00 0.00 H new ATOM 0 HB3 LYS A 7 9.560 -2.564 1.965 1.00 0.00 H new ATOM 0 HG2 LYS A 7 10.972 -3.365 -0.605 1.00 0.00 H new ATOM 0 HG3 LYS A 7 11.626 -3.456 1.018 1.00 0.00 H new ATOM 0 HD2 LYS A 7 9.190 -4.997 0.031 1.00 0.00 H new ATOM 0 HD3 LYS A 7 10.805 -5.661 0.177 1.00 0.00 H new ATOM 0 HE2 LYS A 7 10.790 -5.298 2.602 1.00 0.00 H new ATOM 0 HE3 LYS A 7 9.246 -4.475 2.506 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 8.977 -6.764 3.201 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 8.235 -6.524 1.693 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 9.731 -7.322 1.786 1.00 0.00 H new ATOM 114 N LYS A 8 7.373 -0.299 0.393 1.00 0.00 N ATOM 115 CA LYS A 8 6.430 0.684 0.900 1.00 0.00 C ATOM 116 C LYS A 8 5.310 0.918 -0.106 1.00 0.00 C ATOM 117 O LYS A 8 4.508 1.839 0.044 1.00 0.00 O ATOM 118 CB LYS A 8 7.144 2.004 1.202 1.00 0.00 C ATOM 119 CG LYS A 8 8.026 1.968 2.441 1.00 0.00 C ATOM 120 CD LYS A 8 9.275 1.118 2.255 1.00 0.00 C ATOM 121 CE LYS A 8 10.297 1.806 1.363 1.00 0.00 C ATOM 122 NZ LYS A 8 11.556 1.022 1.256 1.00 0.00 N ATOM 0 H LYS A 8 8.002 0.055 -0.328 1.00 0.00 H new ATOM 0 HA LYS A 8 5.998 0.298 1.823 1.00 0.00 H new ATOM 0 HB2 LYS A 8 7.756 2.278 0.342 1.00 0.00 H new ATOM 0 HB3 LYS A 8 6.397 2.788 1.324 1.00 0.00 H new ATOM 0 HG2 LYS A 8 8.320 2.985 2.701 1.00 0.00 H new ATOM 0 HG3 LYS A 8 7.449 1.579 3.280 1.00 0.00 H new ATOM 0 HD2 LYS A 8 9.722 0.911 3.227 1.00 0.00 H new ATOM 0 HD3 LYS A 8 9.000 0.158 1.819 1.00 0.00 H new ATOM 0 HE2 LYS A 8 9.873 1.950 0.369 1.00 0.00 H new ATOM 0 HE3 LYS A 8 10.519 2.796 1.761 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 12.334 1.652 0.975 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 11.775 0.590 2.176 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 11.440 0.275 0.542 1.00 0.00 H new ATOM 136 N ALA A 9 5.249 0.057 -1.114 1.00 0.00 N ATOM 137 CA ALA A 9 4.306 0.216 -2.218 1.00 0.00 C ATOM 138 C ALA A 9 2.862 0.149 -1.744 1.00 0.00 C ATOM 139 O ALA A 9 2.019 0.911 -2.212 1.00 0.00 O ATOM 140 CB ALA A 9 4.556 -0.834 -3.285 1.00 0.00 C ATOM 0 H ALA A 9 5.846 -0.766 -1.191 1.00 0.00 H new ATOM 0 HA ALA A 9 4.469 1.206 -2.645 1.00 0.00 H new ATOM 0 HB1 ALA A 9 3.845 -0.701 -4.100 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.571 -0.729 -3.668 1.00 0.00 H new ATOM 0 HB3 ALA A 9 4.432 -1.827 -2.854 1.00 0.00 H new ATOM 146 N ALA A 10 2.585 -0.748 -0.803 1.00 0.00 N ATOM 147 CA ALA A 10 1.230 -0.929 -0.287 1.00 0.00 C ATOM 148 C ALA A 10 0.692 0.357 0.332 1.00 0.00 C ATOM 149 O ALA A 10 -0.515 0.585 0.349 1.00 0.00 O ATOM 150 CB ALA A 10 1.189 -2.060 0.730 1.00 0.00 C ATOM 0 H ALA A 10 3.281 -1.362 -0.381 1.00 0.00 H new ATOM 0 HA ALA A 10 0.590 -1.190 -1.130 1.00 0.00 H new ATOM 0 HB1 ALA A 10 0.171 -2.178 1.102 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.512 -2.987 0.256 1.00 0.00 H new ATOM 0 HB3 ALA A 10 1.854 -1.826 1.561 1.00 0.00 H new ATOM 156 N HIS A 11 1.593 1.202 0.826 1.00 0.00 N ATOM 157 CA HIS A 11 1.204 2.478 1.423 1.00 0.00 C ATOM 158 C HIS A 11 0.575 3.395 0.377 1.00 0.00 C ATOM 159 O HIS A 11 -0.428 4.060 0.637 1.00 0.00 O ATOM 160 CB HIS A 11 2.414 3.172 2.052 1.00 0.00 C ATOM 161 CG HIS A 11 2.859 2.574 3.352 1.00 0.00 C ATOM 162 ND1 HIS A 11 3.561 1.390 3.444 1.00 0.00 N ATOM 163 CD2 HIS A 11 2.699 3.008 4.624 1.00 0.00 C ATOM 164 CE1 HIS A 11 3.810 1.126 4.711 1.00 0.00 C ATOM 165 NE2 HIS A 11 3.301 2.090 5.448 1.00 0.00 N ATOM 0 H HIS A 11 2.598 1.027 0.825 1.00 0.00 H new ATOM 0 HA HIS A 11 0.469 2.272 2.201 1.00 0.00 H new ATOM 0 HB2 HIS A 11 3.245 3.139 1.347 1.00 0.00 H new ATOM 0 HB3 HIS A 11 2.173 4.223 2.212 1.00 0.00 H new ATOM 0 HD2 HIS A 11 2.192 3.910 4.933 1.00 0.00 H new ATOM 0 HE1 HIS A 11 4.343 0.263 5.082 1.00 0.00 H new ATOM 0 HE2 HIS A 11 3.346 2.146 6.465 1.00 0.00 H new ATOM 174 N VAL A 12 1.167 3.415 -0.808 1.00 0.00 N ATOM 175 CA VAL A 12 0.690 4.260 -1.896 1.00 0.00 C ATOM 176 C VAL A 12 -0.355 3.524 -2.728 1.00 0.00 C ATOM 177 O VAL A 12 -1.290 4.135 -3.256 1.00 0.00 O ATOM 178 CB VAL A 12 1.863 4.698 -2.804 1.00 0.00 C ATOM 179 CG1 VAL A 12 1.387 5.635 -3.901 1.00 0.00 C ATOM 180 CG2 VAL A 12 2.958 5.358 -1.981 1.00 0.00 C ATOM 0 H VAL A 12 1.984 2.852 -1.043 1.00 0.00 H new ATOM 0 HA VAL A 12 0.234 5.147 -1.456 1.00 0.00 H new ATOM 0 HB VAL A 12 2.272 3.805 -3.277 1.00 0.00 H new ATOM 0 HG11 VAL A 12 2.233 5.926 -4.523 1.00 0.00 H new ATOM 0 HG12 VAL A 12 0.643 5.128 -4.515 1.00 0.00 H new ATOM 0 HG13 VAL A 12 0.943 6.524 -3.453 1.00 0.00 H new ATOM 0 HG21 VAL A 12 3.775 5.659 -2.637 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.555 6.236 -1.477 1.00 0.00 H new ATOM 0 HG23 VAL A 12 3.331 4.652 -1.239 1.00 0.00 H new ATOM 190 N GLY A 13 -0.192 2.210 -2.828 1.00 0.00 N ATOM 191 CA GLY A 13 -1.115 1.384 -3.580 1.00 0.00 C ATOM 192 C GLY A 13 -2.526 1.456 -3.046 1.00 0.00 C ATOM 193 O GLY A 13 -3.491 1.406 -3.810 1.00 0.00 O ATOM 0 H GLY A 13 0.575 1.697 -2.394 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -1.109 1.697 -4.624 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -0.774 0.349 -3.556 1.00 0.00 H new ATOM 197 N LYS A 14 -2.650 1.586 -1.733 1.00 0.00 N ATOM 198 CA LYS A 14 -3.947 1.745 -1.100 1.00 0.00 C ATOM 199 C LYS A 14 -4.421 3.199 -1.181 1.00 0.00 C ATOM 200 O LYS A 14 -5.003 3.739 -0.236 1.00 0.00 O ATOM 201 CB LYS A 14 -3.888 1.267 0.348 1.00 0.00 C ATOM 202 CG LYS A 14 -3.016 2.114 1.255 1.00 0.00 C ATOM 203 CD LYS A 14 -3.060 1.602 2.680 1.00 0.00 C ATOM 204 CE LYS A 14 -2.067 2.339 3.561 1.00 0.00 C ATOM 205 NZ LYS A 14 -2.449 3.760 3.773 1.00 0.00 N ATOM 0 H LYS A 14 -1.863 1.584 -1.084 1.00 0.00 H new ATOM 0 HA LYS A 14 -4.672 1.132 -1.636 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.900 1.248 0.752 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.519 0.242 0.364 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.988 2.103 0.892 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.353 3.150 1.226 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -4.066 1.723 3.082 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.839 0.535 2.692 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.997 1.836 4.525 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.078 2.295 3.106 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -1.770 4.209 4.421 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.441 4.261 2.862 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.403 3.805 4.185 1.00 0.00 H new ATOM 219 N HIS A 15 -4.160 3.823 -2.326 1.00 0.00 N ATOM 220 CA HIS A 15 -4.637 5.174 -2.619 1.00 0.00 C ATOM 221 C HIS A 15 -6.157 5.239 -2.481 1.00 0.00 C ATOM 222 O HIS A 15 -6.725 6.302 -2.234 1.00 0.00 O ATOM 223 CB HIS A 15 -4.218 5.570 -4.042 1.00 0.00 C ATOM 224 CG HIS A 15 -4.498 7.000 -4.408 1.00 0.00 C ATOM 225 ND1 HIS A 15 -4.524 7.449 -5.712 1.00 0.00 N ATOM 226 CD2 HIS A 15 -4.761 8.083 -3.637 1.00 0.00 C ATOM 227 CE1 HIS A 15 -4.791 8.741 -5.724 1.00 0.00 C ATOM 228 NE2 HIS A 15 -4.940 9.148 -4.480 1.00 0.00 N ATOM 0 H HIS A 15 -3.611 3.407 -3.079 1.00 0.00 H new ATOM 0 HA HIS A 15 -4.194 5.871 -1.908 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -3.150 5.383 -4.156 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -4.733 4.921 -4.751 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -4.819 8.103 -2.559 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -4.873 9.360 -6.605 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -5.154 10.102 -4.191 1.00 0.00 H new ATOM 237 N VAL A 16 -6.797 4.085 -2.639 1.00 0.00 N ATOM 238 CA VAL A 16 -8.241 3.969 -2.522 1.00 0.00 C ATOM 239 C VAL A 16 -8.729 4.466 -1.164 1.00 0.00 C ATOM 240 O VAL A 16 -9.199 5.602 -1.048 1.00 0.00 O ATOM 241 CB VAL A 16 -8.698 2.508 -2.720 1.00 0.00 C ATOM 242 CG1 VAL A 16 -10.215 2.414 -2.739 1.00 0.00 C ATOM 243 CG2 VAL A 16 -8.104 1.920 -3.992 1.00 0.00 C ATOM 0 H VAL A 16 -6.327 3.205 -2.852 1.00 0.00 H new ATOM 0 HA VAL A 16 -8.675 4.591 -3.305 1.00 0.00 H new ATOM 0 HB VAL A 16 -8.332 1.924 -1.876 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -10.513 1.375 -2.880 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -10.614 2.781 -1.794 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -10.607 3.018 -3.557 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -8.441 0.890 -4.109 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -8.429 2.508 -4.851 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -7.016 1.941 -3.929 1.00 0.00 H new ATOM 253 N GLY A 17 -8.611 3.626 -0.137 1.00 0.00 N ATOM 254 CA GLY A 17 -9.160 3.962 1.167 1.00 0.00 C ATOM 255 C GLY A 17 -10.682 3.911 1.189 1.00 0.00 C ATOM 256 O GLY A 17 -11.279 3.392 2.128 1.00 0.00 O ATOM 0 H GLY A 17 -8.145 2.720 -0.185 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -8.766 3.272 1.913 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -8.829 4.961 1.451 1.00 0.00 H new ATOM 260 N LYS A 18 -11.299 4.437 0.136 1.00 0.00 N ATOM 261 CA LYS A 18 -12.752 4.531 0.029 1.00 0.00 C ATOM 262 C LYS A 18 -13.424 3.165 0.164 1.00 0.00 C ATOM 263 O LYS A 18 -14.420 3.022 0.871 1.00 0.00 O ATOM 264 CB LYS A 18 -13.114 5.170 -1.310 1.00 0.00 C ATOM 265 CG LYS A 18 -12.597 6.595 -1.451 1.00 0.00 C ATOM 266 CD LYS A 18 -12.224 6.928 -2.887 1.00 0.00 C ATOM 267 CE LYS A 18 -13.406 6.804 -3.831 1.00 0.00 C ATOM 268 NZ LYS A 18 -13.043 7.195 -5.214 1.00 0.00 N ATOM 0 H LYS A 18 -10.803 4.812 -0.672 1.00 0.00 H new ATOM 0 HA LYS A 18 -13.117 5.150 0.849 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -12.708 4.561 -2.118 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -14.198 5.170 -1.424 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -13.359 7.293 -1.104 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -11.726 6.729 -0.810 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -11.831 7.944 -2.932 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -11.427 6.262 -3.217 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -13.770 5.777 -3.826 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -14.223 7.433 -3.477 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -13.874 7.098 -5.832 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -12.719 8.183 -5.222 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -12.281 6.578 -5.560 1.00 0.00 H new ATOM 282 N ALA A 19 -12.869 2.166 -0.507 1.00 0.00 N ATOM 283 CA ALA A 19 -13.411 0.816 -0.447 1.00 0.00 C ATOM 284 C ALA A 19 -12.624 -0.037 0.543 1.00 0.00 C ATOM 285 O ALA A 19 -12.688 -1.265 0.514 1.00 0.00 O ATOM 286 CB ALA A 19 -13.398 0.181 -1.829 1.00 0.00 C ATOM 0 H ALA A 19 -12.044 2.265 -1.099 1.00 0.00 H new ATOM 0 HA ALA A 19 -14.443 0.873 -0.101 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -13.806 -0.828 -1.770 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -14.005 0.778 -2.510 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -12.374 0.137 -2.200 1.00 0.00 H new ATOM 292 N ALA A 20 -11.880 0.624 1.417 1.00 0.00 N ATOM 293 CA ALA A 20 -11.080 -0.066 2.414 1.00 0.00 C ATOM 294 C ALA A 20 -11.535 0.308 3.819 1.00 0.00 C ATOM 295 O ALA A 20 -11.448 -0.495 4.750 1.00 0.00 O ATOM 296 CB ALA A 20 -9.612 0.264 2.225 1.00 0.00 C ATOM 0 H ALA A 20 -11.815 1.641 1.455 1.00 0.00 H new ATOM 0 HA ALA A 20 -11.216 -1.140 2.287 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -9.022 -0.259 2.978 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -9.293 -0.051 1.231 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -9.464 1.339 2.330 1.00 0.00 H new ATOM 302 N LEU A 21 -12.035 1.535 3.959 1.00 0.00 N ATOM 303 CA LEU A 21 -12.572 2.020 5.229 1.00 0.00 C ATOM 304 C LEU A 21 -13.846 1.269 5.590 1.00 0.00 C ATOM 305 O LEU A 21 -14.392 1.419 6.681 1.00 0.00 O ATOM 306 CB LEU A 21 -12.822 3.538 5.159 1.00 0.00 C ATOM 307 CG LEU A 21 -13.733 4.032 4.026 1.00 0.00 C ATOM 308 CD1 LEU A 21 -15.205 3.815 4.352 1.00 0.00 C ATOM 309 CD2 LEU A 21 -13.463 5.499 3.739 1.00 0.00 C ATOM 0 H LEU A 21 -12.079 2.216 3.201 1.00 0.00 H new ATOM 0 HA LEU A 21 -11.839 1.834 6.014 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -13.254 3.856 6.108 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -11.858 4.038 5.064 1.00 0.00 H new ATOM 0 HG LEU A 21 -13.505 3.446 3.135 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -15.818 4.177 3.526 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -15.391 2.752 4.503 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -15.461 4.361 5.260 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -14.115 5.838 2.934 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -13.658 6.087 4.636 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -12.422 5.626 3.441 1.00 0.00 H new