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 Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -159:sc= 0.941 (180deg=0.452) USER MOD Single : A 19 LYS NZ :NH3+ -164:sc= -0.148 (180deg=-0.551) USER MOD ----------------------------------------------------------------- ATOM 123 N VAL A 9 2.757 2.347 0.696 1.00 0.00 N ATOM 124 CA VAL A 9 1.750 2.461 -0.350 1.00 0.00 C ATOM 125 C VAL A 9 0.990 1.148 -0.485 1.00 0.00 C ATOM 126 O VAL A 9 -0.226 1.137 -0.677 1.00 0.00 O ATOM 127 CB VAL A 9 2.371 2.829 -1.710 1.00 0.00 C ATOM 128 CG1 VAL A 9 1.291 2.920 -2.783 1.00 0.00 C ATOM 129 CG2 VAL A 9 3.140 4.137 -1.608 1.00 0.00 C ATOM 0 HA VAL A 9 1.070 3.262 -0.060 1.00 0.00 H new ATOM 0 HB VAL A 9 3.070 2.043 -1.995 1.00 0.00 H new ATOM 0 HG11 VAL A 9 1.748 3.181 -3.738 1.00 0.00 H new ATOM 0 HG12 VAL A 9 0.786 1.958 -2.873 1.00 0.00 H new ATOM 0 HG13 VAL A 9 0.567 3.686 -2.506 1.00 0.00 H new ATOM 0 HG21 VAL A 9 3.572 4.382 -2.578 1.00 0.00 H new ATOM 0 HG22 VAL A 9 2.463 4.934 -1.301 1.00 0.00 H new ATOM 0 HG23 VAL A 9 3.937 4.034 -0.871 1.00 0.00 H new ATOM 139 N GLY A 10 1.716 0.040 -0.358 1.00 0.00 N ATOM 140 CA GLY A 10 1.095 -1.266 -0.446 1.00 0.00 C ATOM 141 C GLY A 10 0.073 -1.463 0.651 1.00 0.00 C ATOM 142 O GLY A 10 -0.885 -2.219 0.495 1.00 0.00 O ATOM 0 H GLY A 10 2.723 0.026 -0.196 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.615 -1.378 -1.418 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.859 -2.040 -0.377 1.00 0.00 H new ATOM 146 N SER A 11 0.274 -0.759 1.761 1.00 0.00 N ATOM 147 CA SER A 11 -0.637 -0.835 2.892 1.00 0.00 C ATOM 148 C SER A 11 -1.909 -0.062 2.578 1.00 0.00 C ATOM 149 O SER A 11 -3.018 -0.557 2.776 1.00 0.00 O ATOM 150 CB SER A 11 0.024 -0.277 4.154 1.00 0.00 C ATOM 151 OG SER A 11 -0.275 -1.080 5.283 1.00 0.00 O ATOM 0 H SER A 11 1.063 -0.128 1.899 1.00 0.00 H new ATOM 0 HA SER A 11 -0.888 -1.880 3.072 1.00 0.00 H new ATOM 0 HB2 SER A 11 1.104 -0.230 4.013 1.00 0.00 H new ATOM 0 HB3 SER A 11 -0.319 0.743 4.328 1.00 0.00 H new ATOM 0 HG SER A 11 0.160 -0.704 6.076 1.00 0.00 H new ATOM 157 N ALA A 12 -1.736 1.149 2.055 1.00 0.00 N ATOM 158 CA ALA A 12 -2.866 1.983 1.678 1.00 0.00 C ATOM 159 C ALA A 12 -3.539 1.415 0.439 1.00 0.00 C ATOM 160 O ALA A 12 -4.686 1.732 0.126 1.00 0.00 O ATOM 161 CB ALA A 12 -2.417 3.418 1.442 1.00 0.00 C ATOM 0 H ALA A 12 -0.824 1.572 1.884 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.589 1.988 2.494 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -3.276 4.027 1.161 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -1.974 3.815 2.355 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -1.678 3.441 0.641 1.00 0.00 H new ATOM 167 N LEU A 13 -2.800 0.561 -0.249 1.00 0.00 N ATOM 168 CA LEU A 13 -3.273 -0.093 -1.455 1.00 0.00 C ATOM 169 C LEU A 13 -4.293 -1.175 -1.120 1.00 0.00 C ATOM 170 O LEU A 13 -5.184 -1.470 -1.916 1.00 0.00 O ATOM 171 CB LEU A 13 -2.090 -0.687 -2.205 1.00 0.00 C ATOM 172 CG LEU A 13 -1.504 0.214 -3.292 1.00 0.00 C ATOM 173 CD1 LEU A 13 -0.201 -0.364 -3.823 1.00 0.00 C ATOM 174 CD2 LEU A 13 -2.506 0.407 -4.422 1.00 0.00 C ATOM 0 H LEU A 13 -1.850 0.301 0.016 1.00 0.00 H new ATOM 0 HA LEU A 13 -3.766 0.644 -2.088 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -1.305 -0.925 -1.487 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.401 -1.627 -2.660 1.00 0.00 H new ATOM 0 HG LEU A 13 -1.290 1.188 -2.852 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.200 0.292 -4.596 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.519 -0.447 -3.009 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.387 -1.351 -4.246 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -2.072 1.051 -5.187 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -2.752 -0.561 -4.859 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.412 0.869 -4.030 1.00 0.00 H new ATOM 186 N GLY A 14 -4.169 -1.749 0.073 1.00 0.00 N ATOM 187 CA GLY A 14 -5.098 -2.772 0.501 1.00 0.00 C ATOM 188 C GLY A 14 -6.296 -2.158 1.182 1.00 0.00 C ATOM 189 O GLY A 14 -7.389 -2.724 1.180 1.00 0.00 O ATOM 0 H GLY A 14 -3.440 -1.522 0.749 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.423 -3.357 -0.359 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -4.599 -3.460 1.184 1.00 0.00 H new ATOM 193 N GLY A 15 -6.083 -0.978 1.755 1.00 0.00 N ATOM 194 CA GLY A 15 -7.149 -0.273 2.426 1.00 0.00 C ATOM 195 C GLY A 15 -8.116 0.353 1.443 1.00 0.00 C ATOM 196 O GLY A 15 -9.315 0.429 1.700 1.00 0.00 O ATOM 0 H GLY A 15 -5.183 -0.498 1.764 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -7.687 -0.962 3.076 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -6.726 0.503 3.064 1.00 0.00 H new ATOM 200 N LEU A 16 -7.588 0.778 0.299 1.00 0.00 N ATOM 201 CA LEU A 16 -8.397 1.377 -0.750 1.00 0.00 C ATOM 202 C LEU A 16 -9.140 0.286 -1.507 1.00 0.00 C ATOM 203 O LEU A 16 -10.198 0.518 -2.092 1.00 0.00 O ATOM 204 CB LEU A 16 -7.500 2.165 -1.714 1.00 0.00 C ATOM 205 CG LEU A 16 -7.850 3.645 -1.878 1.00 0.00 C ATOM 206 CD1 LEU A 16 -7.424 4.432 -0.649 1.00 0.00 C ATOM 207 CD2 LEU A 16 -7.197 4.211 -3.133 1.00 0.00 C ATOM 0 H LEU A 16 -6.594 0.716 0.077 1.00 0.00 H new ATOM 0 HA LEU A 16 -9.120 2.059 -0.302 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -6.469 2.090 -1.367 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -7.543 1.689 -2.694 1.00 0.00 H new ATOM 0 HG LEU A 16 -8.931 3.735 -1.984 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -7.681 5.483 -0.783 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -7.938 4.042 0.229 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -6.347 4.336 -0.511 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -7.456 5.265 -3.234 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -6.114 4.109 -3.057 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -7.552 3.664 -4.006 1.00 0.00 H new ATOM 219 N LEU A 17 -8.559 -0.908 -1.482 1.00 0.00 N ATOM 220 CA LEU A 17 -9.117 -2.061 -2.151 1.00 0.00 C ATOM 221 C LEU A 17 -10.274 -2.647 -1.365 1.00 0.00 C ATOM 222 O LEU A 17 -11.108 -3.369 -1.909 1.00 0.00 O ATOM 223 CB LEU A 17 -8.044 -3.125 -2.368 1.00 0.00 C ATOM 224 CG LEU A 17 -7.104 -2.867 -3.547 1.00 0.00 C ATOM 225 CD1 LEU A 17 -5.914 -3.813 -3.499 1.00 0.00 C ATOM 226 CD2 LEU A 17 -7.850 -3.012 -4.864 1.00 0.00 C ATOM 0 H LEU A 17 -7.684 -1.097 -0.993 1.00 0.00 H new ATOM 0 HA LEU A 17 -9.493 -1.731 -3.119 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -7.448 -3.208 -1.459 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -8.533 -4.087 -2.517 1.00 0.00 H new ATOM 0 HG LEU A 17 -6.732 -1.845 -3.473 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -5.257 -3.614 -4.346 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -5.365 -3.660 -2.570 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -6.266 -4.843 -3.547 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -7.166 -2.825 -5.692 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -8.251 -4.022 -4.946 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -8.668 -2.293 -4.900 1.00 0.00 H new ATOM 238 N LYS A 18 -10.299 -2.361 -0.073 1.00 0.00 N ATOM 239 CA LYS A 18 -11.326 -2.887 0.791 1.00 0.00 C ATOM 240 C LYS A 18 -12.715 -2.455 0.323 1.00 0.00 C ATOM 241 O LYS A 18 -13.614 -3.284 0.180 1.00 0.00 O ATOM 242 CB LYS A 18 -11.038 -2.483 2.250 1.00 0.00 C ATOM 243 CG LYS A 18 -12.103 -1.621 2.911 1.00 0.00 C ATOM 244 CD LYS A 18 -11.500 -0.409 3.598 1.00 0.00 C ATOM 245 CE LYS A 18 -11.741 0.851 2.786 1.00 0.00 C ATOM 246 NZ LYS A 18 -10.829 1.957 3.188 1.00 0.00 N ATOM 0 H LYS A 18 -9.615 -1.766 0.395 1.00 0.00 H new ATOM 0 HA LYS A 18 -11.314 -3.976 0.742 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -10.910 -3.389 2.842 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -10.090 -1.946 2.280 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -12.823 -1.293 2.161 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -12.652 -2.217 3.640 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -11.935 -0.295 4.591 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -10.429 -0.559 3.735 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -11.601 0.632 1.727 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -12.776 1.171 2.911 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -11.235 2.867 2.891 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -10.711 1.951 4.221 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -9.903 1.826 2.733 1.00 0.00 H new ATOM 260 N LYS A 19 -12.887 -1.158 0.080 1.00 0.00 N ATOM 261 CA LYS A 19 -14.170 -0.639 -0.376 1.00 0.00 C ATOM 262 C LYS A 19 -14.233 -0.583 -1.901 1.00 0.00 C ATOM 263 O LYS A 19 -15.293 -0.351 -2.482 1.00 0.00 O ATOM 264 CB LYS A 19 -14.432 0.742 0.242 1.00 0.00 C ATOM 265 CG LYS A 19 -14.173 1.907 -0.698 1.00 0.00 C ATOM 266 CD LYS A 19 -12.750 1.896 -1.217 1.00 0.00 C ATOM 267 CE LYS A 19 -11.758 2.242 -0.131 1.00 0.00 C ATOM 268 NZ LYS A 19 -11.196 3.608 -0.303 1.00 0.00 N ATOM 0 H LYS A 19 -12.158 -0.453 0.191 1.00 0.00 H new ATOM 0 HA LYS A 19 -14.954 -1.319 -0.044 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -15.468 0.786 0.579 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -13.804 0.857 1.126 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -14.868 1.860 -1.537 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -14.364 2.845 -0.177 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -12.518 0.911 -1.622 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -12.656 2.608 -2.037 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -12.246 2.171 0.841 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -10.947 1.513 -0.135 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -10.341 3.708 0.281 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -10.952 3.760 -1.303 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -11.901 4.313 -0.008 1.00 0.00 H new ATOM 282 N ILE A 20 -13.080 -0.767 -2.538 1.00 0.00 N ATOM 283 CA ILE A 20 -12.989 -0.710 -3.988 1.00 0.00 C ATOM 284 C ILE A 20 -14.060 -1.573 -4.657 1.00 0.00 C ATOM 285 O ILE A 20 -14.346 -2.670 -4.134 1.00 0.00 O ATOM 286 CB ILE A 20 -11.590 -1.143 -4.479 1.00 0.00 C ATOM 287 CG1 ILE A 20 -11.306 -0.547 -5.859 1.00 0.00 C ATOM 288 CG2 ILE A 20 -11.470 -2.662 -4.513 1.00 0.00 C ATOM 289 CD1 ILE A 20 -10.621 0.802 -5.804 1.00 0.00 C ATOM 290 OXT ILE A 20 -14.602 -1.142 -5.697 1.00 0.00 O ATOM 0 H ILE A 20 -12.195 -0.957 -2.068 1.00 0.00 H new ATOM 0 HA ILE A 20 -13.157 0.329 -4.272 1.00 0.00 H new ATOM 0 HB ILE A 20 -10.847 -0.765 -3.777 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -10.682 -1.240 -6.424 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -12.245 -0.447 -6.403 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -10.476 -2.941 -4.862 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -11.628 -3.062 -3.511 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -12.220 -3.071 -5.190 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -10.450 1.165 -6.818 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -11.253 1.509 -5.267 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -9.666 0.704 -5.288 1.00 0.00 H new