USER MOD reduce.3.24.130724 H: found=0, std=0, add=96, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 96 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 16 LYS NZ :NH3+ 170:sc= 0.185 (180deg=-0.0124) USER MOD Set 1.2: A 17 THR OG1 : rot -162:sc= 0.761 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot -37:sc= 0.829 USER MOD ----------------------------------------------------------------- ATOM 194 N PRO A 13 -6.910 6.167 3.099 1.00 0.24 N ATOM 195 CA PRO A 13 -7.477 6.181 1.719 1.00 0.25 C ATOM 196 C PRO A 13 -6.383 6.064 0.633 1.00 0.25 C ATOM 197 O PRO A 13 -6.558 6.537 -0.474 1.00 0.30 O ATOM 198 CB PRO A 13 -8.156 7.545 1.635 1.00 0.28 C ATOM 199 CG PRO A 13 -7.433 8.415 2.618 1.00 0.27 C ATOM 200 CD PRO A 13 -6.786 7.520 3.646 1.00 0.24 C ATOM 0 HA PRO A 13 -8.146 5.339 1.545 1.00 0.25 H new ATOM 0 HB2 PRO A 13 -8.091 7.954 0.627 1.00 0.28 H new ATOM 0 HB3 PRO A 13 -9.215 7.472 1.881 1.00 0.28 H new ATOM 0 HG2 PRO A 13 -6.680 9.019 2.111 1.00 0.27 H new ATOM 0 HG3 PRO A 13 -8.126 9.106 3.097 1.00 0.27 H new ATOM 0 HD2 PRO A 13 -5.741 7.789 3.802 1.00 0.24 H new ATOM 0 HD3 PRO A 13 -7.284 7.603 4.612 1.00 0.24 H new ATOM 208 N LEU A 14 -5.260 5.451 0.925 1.00 0.25 N ATOM 209 CA LEU A 14 -4.173 5.343 -0.103 1.00 0.26 C ATOM 210 C LEU A 14 -3.229 4.176 0.212 1.00 0.27 C ATOM 211 O LEU A 14 -3.046 3.275 -0.587 1.00 0.30 O ATOM 212 CB LEU A 14 -3.425 6.676 0.019 1.00 0.26 C ATOM 213 CG LEU A 14 -2.884 7.141 -1.330 1.00 0.33 C ATOM 214 CD1 LEU A 14 -1.802 6.177 -1.818 1.00 0.48 C ATOM 215 CD2 LEU A 14 -4.019 7.198 -2.354 1.00 0.48 C ATOM 0 H LEU A 14 -5.049 5.022 1.826 1.00 0.25 H new ATOM 0 HA LEU A 14 -4.563 5.157 -1.104 1.00 0.26 H new ATOM 0 HB2 LEU A 14 -4.095 7.434 0.424 1.00 0.26 H new ATOM 0 HB3 LEU A 14 -2.601 6.569 0.725 1.00 0.26 H new ATOM 0 HG LEU A 14 -2.453 8.136 -1.214 1.00 0.33 H new ATOM 0 HD11 LEU A 14 -1.421 6.516 -2.781 1.00 0.48 H new ATOM 0 HD12 LEU A 14 -0.987 6.149 -1.095 1.00 0.48 H new ATOM 0 HD13 LEU A 14 -2.226 5.179 -1.926 1.00 0.48 H new ATOM 0 HD21 LEU A 14 -3.626 7.531 -3.315 1.00 0.48 H new ATOM 0 HD22 LEU A 14 -4.459 6.207 -2.465 1.00 0.48 H new ATOM 0 HD23 LEU A 14 -4.782 7.897 -2.013 1.00 0.48 H new ATOM 227 N PHE A 15 -2.623 4.190 1.371 1.00 0.26 N ATOM 228 CA PHE A 15 -1.675 3.088 1.735 1.00 0.28 C ATOM 229 C PHE A 15 -2.394 1.749 1.808 1.00 0.27 C ATOM 230 O PHE A 15 -1.923 0.775 1.277 1.00 0.30 O ATOM 231 CB PHE A 15 -1.135 3.447 3.101 1.00 0.29 C ATOM 232 CG PHE A 15 0.344 3.739 3.002 1.00 0.35 C ATOM 233 CD1 PHE A 15 1.268 2.690 3.051 1.00 0.58 C ATOM 234 CD2 PHE A 15 0.789 5.057 2.855 1.00 0.53 C ATOM 235 CE1 PHE A 15 2.640 2.960 2.954 1.00 0.66 C ATOM 236 CE2 PHE A 15 2.159 5.327 2.759 1.00 0.59 C ATOM 237 CZ PHE A 15 3.085 4.279 2.808 1.00 0.54 C ATOM 0 H PHE A 15 -2.741 4.913 2.081 1.00 0.26 H new ATOM 0 HA PHE A 15 -0.887 2.990 0.988 1.00 0.28 H new ATOM 0 HB2 PHE A 15 -1.662 4.316 3.494 1.00 0.29 H new ATOM 0 HB3 PHE A 15 -1.308 2.627 3.798 1.00 0.29 H new ATOM 0 HD1 PHE A 15 0.924 1.672 3.164 1.00 0.58 H new ATOM 0 HD2 PHE A 15 0.075 5.867 2.816 1.00 0.53 H new ATOM 0 HE1 PHE A 15 3.354 2.150 2.992 1.00 0.66 H new ATOM 0 HE2 PHE A 15 2.502 6.345 2.647 1.00 0.59 H new ATOM 0 HZ PHE A 15 4.142 4.488 2.733 1.00 0.54 H new ATOM 247 N LYS A 16 -3.534 1.689 2.453 1.00 0.24 N ATOM 248 CA LYS A 16 -4.282 0.389 2.536 1.00 0.24 C ATOM 249 C LYS A 16 -4.427 -0.234 1.138 1.00 0.25 C ATOM 250 O LYS A 16 -4.620 -1.422 0.992 1.00 0.25 O ATOM 251 CB LYS A 16 -5.647 0.747 3.132 1.00 0.24 C ATOM 252 CG LYS A 16 -6.713 0.881 2.032 1.00 0.24 C ATOM 253 CD LYS A 16 -6.353 2.048 1.107 1.00 0.25 C ATOM 254 CE LYS A 16 -7.619 2.760 0.633 1.00 0.27 C ATOM 255 NZ LYS A 16 -7.313 3.177 -0.774 1.00 0.30 N ATOM 0 H LYS A 16 -3.979 2.477 2.924 1.00 0.24 H new ATOM 0 HA LYS A 16 -3.764 -0.349 3.148 1.00 0.24 H new ATOM 0 HB2 LYS A 16 -5.949 -0.021 3.844 1.00 0.24 H new ATOM 0 HB3 LYS A 16 -5.571 1.683 3.686 1.00 0.24 H new ATOM 0 HG2 LYS A 16 -6.777 -0.044 1.459 1.00 0.24 H new ATOM 0 HG3 LYS A 16 -7.693 1.047 2.479 1.00 0.24 H new ATOM 0 HD2 LYS A 16 -5.707 2.751 1.633 1.00 0.25 H new ATOM 0 HD3 LYS A 16 -5.791 1.680 0.248 1.00 0.25 H new ATOM 0 HE2 LYS A 16 -8.484 2.098 0.671 1.00 0.27 H new ATOM 0 HE3 LYS A 16 -7.848 3.621 1.261 1.00 0.27 H new ATOM 0 HZ1 LYS A 16 -8.182 3.521 -1.231 1.00 0.30 H new ATOM 0 HZ2 LYS A 16 -6.603 3.937 -0.764 1.00 0.30 H new ATOM 0 HZ3 LYS A 16 -6.942 2.363 -1.304 1.00 0.30 H new ATOM 269 N THR A 17 -4.305 0.568 0.113 1.00 0.26 N ATOM 270 CA THR A 17 -4.402 0.052 -1.269 1.00 0.27 C ATOM 271 C THR A 17 -3.033 -0.479 -1.630 1.00 0.29 C ATOM 272 O THR A 17 -2.889 -1.585 -2.110 1.00 0.31 O ATOM 273 CB THR A 17 -4.787 1.257 -2.123 1.00 0.29 C ATOM 274 OG1 THR A 17 -6.203 1.436 -2.070 1.00 0.30 O ATOM 275 CG2 THR A 17 -4.336 1.017 -3.559 1.00 0.34 C ATOM 0 H THR A 17 -4.140 1.572 0.184 1.00 0.26 H new ATOM 0 HA THR A 17 -5.131 -0.747 -1.407 1.00 0.27 H new ATOM 0 HB THR A 17 -4.302 2.157 -1.745 1.00 0.29 H new ATOM 0 HG1 THR A 17 -6.489 2.004 -2.816 1.00 0.30 H new ATOM 0 HG21 THR A 17 -4.608 1.875 -4.174 1.00 0.34 H new ATOM 0 HG22 THR A 17 -3.255 0.882 -3.583 1.00 0.34 H new ATOM 0 HG23 THR A 17 -4.822 0.122 -3.948 1.00 0.34 H new ATOM 283 N LEU A 18 -2.012 0.275 -1.309 1.00 0.31 N ATOM 284 CA LEU A 18 -0.645 -0.229 -1.539 1.00 0.34 C ATOM 285 C LEU A 18 -0.449 -1.400 -0.579 1.00 0.32 C ATOM 286 O LEU A 18 0.276 -2.339 -0.850 1.00 0.34 O ATOM 287 CB LEU A 18 0.297 0.932 -1.207 1.00 0.37 C ATOM 288 CG LEU A 18 1.461 0.915 -2.197 1.00 0.49 C ATOM 289 CD1 LEU A 18 2.254 -0.382 -2.019 1.00 0.71 C ATOM 290 CD2 LEU A 18 0.911 0.976 -3.626 1.00 0.71 C ATOM 0 H LEU A 18 -2.075 1.208 -0.902 1.00 0.31 H new ATOM 0 HA LEU A 18 -0.458 -0.568 -2.558 1.00 0.34 H new ATOM 0 HB2 LEU A 18 -0.236 1.881 -1.267 1.00 0.37 H new ATOM 0 HB3 LEU A 18 0.667 0.838 -0.186 1.00 0.37 H new ATOM 0 HG LEU A 18 2.109 1.772 -2.016 1.00 0.49 H new ATOM 0 HD11 LEU A 18 3.086 -0.399 -2.723 1.00 0.71 H new ATOM 0 HD12 LEU A 18 2.639 -0.436 -1.001 1.00 0.71 H new ATOM 0 HD13 LEU A 18 1.602 -1.235 -2.206 1.00 0.71 H new ATOM 0 HD21 LEU A 18 1.739 0.964 -4.335 1.00 0.71 H new ATOM 0 HD22 LEU A 18 0.267 0.115 -3.805 1.00 0.71 H new ATOM 0 HD23 LEU A 18 0.335 1.893 -3.756 1.00 0.71 H new ATOM 302 N LEU A 19 -1.160 -1.370 0.525 1.00 0.29 N ATOM 303 CA LEU A 19 -1.085 -2.496 1.487 1.00 0.29 C ATOM 304 C LEU A 19 -1.885 -3.645 0.892 1.00 0.28 C ATOM 305 O LEU A 19 -1.431 -4.769 0.849 1.00 0.29 O ATOM 306 CB LEU A 19 -1.718 -1.997 2.780 1.00 0.29 C ATOM 307 CG LEU A 19 -0.721 -1.119 3.542 1.00 0.47 C ATOM 308 CD1 LEU A 19 -1.454 -0.328 4.625 1.00 0.45 C ATOM 309 CD2 LEU A 19 0.337 -2.005 4.197 1.00 0.90 C ATOM 0 H LEU A 19 -1.786 -0.611 0.793 1.00 0.29 H new ATOM 0 HA LEU A 19 -0.068 -2.836 1.683 1.00 0.29 H new ATOM 0 HB2 LEU A 19 -2.621 -1.428 2.558 1.00 0.29 H new ATOM 0 HB3 LEU A 19 -2.018 -2.843 3.399 1.00 0.29 H new ATOM 0 HG LEU A 19 -0.245 -0.428 2.846 1.00 0.47 H new ATOM 0 HD11 LEU A 19 -0.742 0.296 5.165 1.00 0.45 H new ATOM 0 HD12 LEU A 19 -2.213 0.304 4.163 1.00 0.45 H new ATOM 0 HD13 LEU A 19 -1.931 -1.019 5.320 1.00 0.45 H new ATOM 0 HD21 LEU A 19 1.048 -1.382 4.740 1.00 0.90 H new ATOM 0 HD22 LEU A 19 -0.144 -2.695 4.890 1.00 0.90 H new ATOM 0 HD23 LEU A 19 0.864 -2.571 3.429 1.00 0.90 H new ATOM 321 N SER A 20 -3.057 -3.356 0.361 1.00 0.27 N ATOM 322 CA SER A 20 -3.836 -4.433 -0.306 1.00 0.28 C ATOM 323 C SER A 20 -2.957 -4.963 -1.439 1.00 0.29 C ATOM 324 O SER A 20 -2.887 -6.154 -1.693 1.00 0.30 O ATOM 325 CB SER A 20 -5.097 -3.756 -0.851 1.00 0.31 C ATOM 326 OG SER A 20 -5.669 -4.563 -1.874 1.00 0.44 O ATOM 0 H SER A 20 -3.493 -2.434 0.365 1.00 0.27 H new ATOM 0 HA SER A 20 -4.114 -5.260 0.348 1.00 0.28 H new ATOM 0 HB2 SER A 20 -5.818 -3.606 -0.047 1.00 0.31 H new ATOM 0 HB3 SER A 20 -4.851 -2.771 -1.246 1.00 0.31 H new ATOM 0 HG SER A 20 -6.476 -4.129 -2.220 1.00 0.44 H new ATOM 332 N ALA A 21 -2.237 -4.072 -2.087 1.00 0.31 N ATOM 333 CA ALA A 21 -1.320 -4.497 -3.165 1.00 0.34 C ATOM 334 C ALA A 21 -0.225 -5.370 -2.574 1.00 0.32 C ATOM 335 O ALA A 21 0.065 -6.448 -3.063 1.00 0.33 O ATOM 336 CB ALA A 21 -0.739 -3.206 -3.726 1.00 0.37 C ATOM 0 H ALA A 21 -2.255 -3.069 -1.905 1.00 0.31 H new ATOM 0 HA ALA A 21 -1.818 -5.078 -3.941 1.00 0.34 H new ATOM 0 HB1 ALA A 21 -0.046 -3.440 -4.534 1.00 0.37 H new ATOM 0 HB2 ALA A 21 -1.545 -2.581 -4.109 1.00 0.37 H new ATOM 0 HB3 ALA A 21 -0.209 -2.672 -2.937 1.00 0.37 H new ATOM 342 N VAL A 22 0.358 -4.923 -1.503 1.00 0.30 N ATOM 343 CA VAL A 22 1.419 -5.723 -0.840 1.00 0.30 C ATOM 344 C VAL A 22 0.814 -7.012 -0.297 1.00 0.27 C ATOM 345 O VAL A 22 1.390 -8.075 -0.404 1.00 0.27 O ATOM 346 CB VAL A 22 1.904 -4.810 0.267 1.00 0.34 C ATOM 347 CG1 VAL A 22 1.474 -5.342 1.641 1.00 0.35 C ATOM 348 CG2 VAL A 22 3.422 -4.727 0.194 1.00 0.41 C ATOM 0 H VAL A 22 0.144 -4.032 -1.055 1.00 0.30 H new ATOM 0 HA VAL A 22 2.233 -6.027 -1.499 1.00 0.30 H new ATOM 0 HB VAL A 22 1.465 -3.821 0.138 1.00 0.34 H new ATOM 0 HG11 VAL A 22 1.834 -4.670 2.420 1.00 0.35 H new ATOM 0 HG12 VAL A 22 0.386 -5.399 1.685 1.00 0.35 H new ATOM 0 HG13 VAL A 22 1.896 -6.335 1.795 1.00 0.35 H new ATOM 0 HG21 VAL A 22 3.789 -4.073 0.985 1.00 0.41 H new ATOM 0 HG22 VAL A 22 3.847 -5.723 0.320 1.00 0.41 H new ATOM 0 HG23 VAL A 22 3.718 -4.326 -0.775 1.00 0.41 H new ATOM 358 N GLY A 23 -0.371 -6.924 0.243 1.00 0.27 N ATOM 359 CA GLY A 23 -1.053 -8.147 0.750 1.00 0.27 C ATOM 360 C GLY A 23 -1.178 -9.123 -0.417 1.00 0.24 C ATOM 361 O GLY A 23 -1.263 -10.307 -0.241 1.00 0.26 O ATOM 0 H GLY A 23 -0.896 -6.057 0.355 1.00 0.27 H new ATOM 0 HA2 GLY A 23 -0.482 -8.594 1.564 1.00 0.27 H new ATOM 0 HA3 GLY A 23 -2.037 -7.899 1.149 1.00 0.27 H new ATOM 365 N SER A 24 -1.142 -8.620 -1.618 1.00 0.25 N ATOM 366 CA SER A 24 -1.221 -9.513 -2.812 1.00 0.26 C ATOM 367 C SER A 24 0.192 -9.789 -3.350 1.00 0.23 C ATOM 368 O SER A 24 0.438 -10.787 -3.981 1.00 0.24 O ATOM 369 CB SER A 24 -2.063 -8.740 -3.837 1.00 0.35 C ATOM 370 OG SER A 24 -1.235 -7.839 -4.573 1.00 0.38 O ATOM 0 H SER A 24 -1.061 -7.625 -1.828 1.00 0.25 H new ATOM 0 HA SER A 24 -1.666 -10.481 -2.583 1.00 0.26 H new ATOM 0 HB2 SER A 24 -2.551 -9.437 -4.518 1.00 0.35 H new ATOM 0 HB3 SER A 24 -2.852 -8.187 -3.328 1.00 0.35 H new ATOM 0 HG SER A 24 -0.555 -7.460 -3.978 1.00 0.38 H new