USER MOD reduce.3.24.130724 H: found=0, std=0, add=90, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 93 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 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 224 N GLN A 15 -2.368 0.233 7.266 1.00 0.00 N ATOM 225 CA GLN A 15 -1.921 -1.047 6.762 1.00 0.00 C ATOM 226 C GLN A 15 -2.031 -1.199 5.259 1.00 0.00 C ATOM 227 O GLN A 15 -1.107 -1.744 4.670 1.00 0.00 O ATOM 228 CB GLN A 15 -2.573 -2.209 7.520 1.00 0.00 C ATOM 229 CG GLN A 15 -1.849 -3.528 7.213 1.00 0.00 C ATOM 230 CD GLN A 15 -2.483 -4.706 7.941 1.00 0.00 C ATOM 231 OE1 GLN A 15 -1.959 -5.182 8.941 1.00 0.00 O ATOM 232 NE2 GLN A 15 -3.613 -5.193 7.439 1.00 0.00 N ATOM 0 HA GLN A 15 -0.850 -1.082 6.960 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -2.544 -2.013 8.592 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -3.623 -2.290 7.239 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -1.869 -3.712 6.139 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -0.802 -3.443 7.503 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -4.023 -4.773 6.605 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -4.070 -5.987 7.888 1.00 0.00 H new ATOM 241 N LYS A 16 -3.103 -0.754 4.610 1.00 0.00 N ATOM 242 CA LYS A 16 -3.199 -0.925 3.168 1.00 0.00 C ATOM 243 C LYS A 16 -2.027 -0.233 2.496 1.00 0.00 C ATOM 244 O LYS A 16 -1.496 -0.740 1.510 1.00 0.00 O ATOM 245 CB LYS A 16 -4.537 -0.384 2.638 1.00 0.00 C ATOM 246 CG LYS A 16 -4.628 -0.339 1.104 1.00 0.00 C ATOM 247 CD LYS A 16 -4.455 1.090 0.554 1.00 0.00 C ATOM 248 CE LYS A 16 -5.796 1.836 0.642 1.00 0.00 C ATOM 249 NZ LYS A 16 -5.721 3.176 0.036 1.00 0.00 N ATOM 0 H LYS A 16 -3.896 -0.285 5.047 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.162 -1.989 2.934 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -5.346 -1.005 3.022 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -4.692 0.621 3.031 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.862 -0.986 0.677 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -5.593 -0.735 0.787 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -3.693 1.621 1.124 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -4.113 1.055 -0.480 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -6.569 1.254 0.140 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -6.093 1.926 1.687 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -6.646 3.645 0.116 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -5.002 3.741 0.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -5.463 3.089 -0.968 1.00 0.00 H new ATOM 263 N LEU A 17 -1.613 0.914 3.031 1.00 0.00 N ATOM 264 CA LEU A 17 -0.696 1.747 2.291 1.00 0.00 C ATOM 265 C LEU A 17 0.690 1.133 2.402 1.00 0.00 C ATOM 266 O LEU A 17 1.363 0.884 1.405 1.00 0.00 O ATOM 267 CB LEU A 17 -0.757 3.209 2.753 1.00 0.00 C ATOM 268 CG LEU A 17 -0.398 4.117 1.571 1.00 0.00 C ATOM 269 CD1 LEU A 17 -1.687 4.557 0.854 1.00 0.00 C ATOM 270 CD2 LEU A 17 0.330 5.373 2.061 1.00 0.00 C ATOM 0 H LEU A 17 -1.892 1.271 3.945 1.00 0.00 H new ATOM 0 HA LEU A 17 -0.977 1.781 1.238 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -1.755 3.447 3.122 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -0.064 3.373 3.579 1.00 0.00 H new ATOM 0 HG LEU A 17 0.249 3.560 0.893 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.433 5.203 0.013 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -2.219 3.678 0.489 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -2.323 5.102 1.551 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.577 6.006 1.209 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -0.315 5.923 2.747 1.00 0.00 H new ATOM 0 HD23 LEU A 17 1.246 5.085 2.577 1.00 0.00 H new ATOM 282 N VAL A 18 1.063 0.826 3.645 1.00 0.00 N ATOM 283 CA VAL A 18 2.292 0.132 3.965 1.00 0.00 C ATOM 284 C VAL A 18 2.346 -1.218 3.242 1.00 0.00 C ATOM 285 O VAL A 18 3.356 -1.545 2.619 1.00 0.00 O ATOM 286 CB VAL A 18 2.424 0.012 5.488 1.00 0.00 C ATOM 287 CG1 VAL A 18 3.608 -0.870 5.901 1.00 0.00 C ATOM 288 CG2 VAL A 18 2.600 1.401 6.119 1.00 0.00 C ATOM 0 H VAL A 18 0.504 1.061 4.465 1.00 0.00 H new ATOM 0 HA VAL A 18 3.153 0.699 3.610 1.00 0.00 H new ATOM 0 HB VAL A 18 1.507 -0.455 5.847 1.00 0.00 H new ATOM 0 HG11 VAL A 18 3.660 -0.924 6.988 1.00 0.00 H new ATOM 0 HG12 VAL A 18 3.475 -1.872 5.494 1.00 0.00 H new ATOM 0 HG13 VAL A 18 4.533 -0.442 5.515 1.00 0.00 H new ATOM 0 HG21 VAL A 18 2.692 1.300 7.200 1.00 0.00 H new ATOM 0 HG22 VAL A 18 3.499 1.871 5.720 1.00 0.00 H new ATOM 0 HG23 VAL A 18 1.733 2.019 5.885 1.00 0.00 H new ATOM 298 N PHE A 19 1.260 -1.996 3.308 1.00 0.00 N ATOM 299 CA PHE A 19 1.170 -3.299 2.667 1.00 0.00 C ATOM 300 C PHE A 19 1.432 -3.153 1.177 1.00 0.00 C ATOM 301 O PHE A 19 2.337 -3.791 0.649 1.00 0.00 O ATOM 302 CB PHE A 19 -0.203 -3.940 2.911 1.00 0.00 C ATOM 303 CG PHE A 19 -0.483 -5.141 2.030 1.00 0.00 C ATOM 304 CD1 PHE A 19 0.242 -6.332 2.214 1.00 0.00 C ATOM 305 CD2 PHE A 19 -1.339 -5.010 0.919 1.00 0.00 C ATOM 306 CE1 PHE A 19 0.094 -7.395 1.306 1.00 0.00 C ATOM 307 CE2 PHE A 19 -1.482 -6.071 0.008 1.00 0.00 C ATOM 308 CZ PHE A 19 -0.767 -7.265 0.203 1.00 0.00 C ATOM 0 H PHE A 19 0.415 -1.731 3.814 1.00 0.00 H new ATOM 0 HA PHE A 19 1.924 -3.955 3.102 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -0.271 -4.244 3.956 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -0.978 -3.191 2.745 1.00 0.00 H new ATOM 0 HD1 PHE A 19 0.913 -6.430 3.054 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -1.887 -4.092 0.767 1.00 0.00 H new ATOM 0 HE1 PHE A 19 0.643 -8.313 1.456 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -2.141 -5.969 -0.841 1.00 0.00 H new ATOM 0 HZ PHE A 19 -0.879 -8.082 -0.494 1.00 0.00 H new ATOM 318 N PHE A 20 0.647 -2.317 0.492 1.00 0.00 N ATOM 319 CA PHE A 20 0.791 -2.158 -0.945 1.00 0.00 C ATOM 320 C PHE A 20 2.210 -1.701 -1.272 1.00 0.00 C ATOM 321 O PHE A 20 2.871 -2.280 -2.130 1.00 0.00 O ATOM 322 CB PHE A 20 -0.260 -1.187 -1.503 1.00 0.00 C ATOM 323 CG PHE A 20 -0.806 -1.592 -2.856 1.00 0.00 C ATOM 324 CD1 PHE A 20 -0.086 -1.291 -4.027 1.00 0.00 C ATOM 325 CD2 PHE A 20 -2.023 -2.295 -2.945 1.00 0.00 C ATOM 326 CE1 PHE A 20 -0.594 -1.670 -5.282 1.00 0.00 C ATOM 327 CE2 PHE A 20 -2.534 -2.665 -4.201 1.00 0.00 C ATOM 328 CZ PHE A 20 -1.821 -2.351 -5.371 1.00 0.00 C ATOM 0 H PHE A 20 -0.087 -1.747 0.911 1.00 0.00 H new ATOM 0 HA PHE A 20 0.620 -3.121 -1.427 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -1.086 -1.113 -0.795 1.00 0.00 H new ATOM 0 HB3 PHE A 20 0.182 -0.194 -1.582 1.00 0.00 H new ATOM 0 HD1 PHE A 20 0.857 -0.769 -3.962 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -2.565 -2.550 -2.046 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.041 -1.438 -6.180 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -3.475 -3.191 -4.267 1.00 0.00 H new ATOM 0 HZ PHE A 20 -2.215 -2.632 -6.336 1.00 0.00 H new ATOM 338 N ALA A 21 2.690 -0.678 -0.560 1.00 0.00 N ATOM 339 CA ALA A 21 4.031 -0.160 -0.758 1.00 0.00 C ATOM 340 C ALA A 21 5.079 -1.261 -0.631 1.00 0.00 C ATOM 341 O ALA A 21 5.956 -1.349 -1.481 1.00 0.00 O ATOM 342 CB ALA A 21 4.301 1.007 0.193 1.00 0.00 C ATOM 0 H ALA A 21 2.158 -0.194 0.163 1.00 0.00 H new ATOM 0 HA ALA A 21 4.104 0.222 -1.776 1.00 0.00 H new ATOM 0 HB1 ALA A 21 5.311 1.383 0.030 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.582 1.804 0.004 1.00 0.00 H new ATOM 0 HB3 ALA A 21 4.202 0.667 1.224 1.00 0.00 H new ATOM 348 N GLU A 22 4.989 -2.126 0.380 1.00 0.00 N ATOM 349 CA GLU A 22 5.870 -3.272 0.495 1.00 0.00 C ATOM 350 C GLU A 22 5.704 -4.230 -0.681 1.00 0.00 C ATOM 351 O GLU A 22 6.681 -4.641 -1.307 1.00 0.00 O ATOM 352 CB GLU A 22 5.574 -3.970 1.829 1.00 0.00 C ATOM 353 CG GLU A 22 6.216 -3.256 3.026 1.00 0.00 C ATOM 354 CD GLU A 22 7.657 -3.702 3.240 1.00 0.00 C ATOM 355 OE1 GLU A 22 8.462 -3.608 2.325 1.00 0.00 O ATOM 356 OE2 GLU A 22 7.887 -4.418 4.373 1.00 0.00 O ATOM 0 H GLU A 22 4.306 -2.047 1.133 1.00 0.00 H new ATOM 0 HA GLU A 22 6.907 -2.938 0.473 1.00 0.00 H new ATOM 0 HB2 GLU A 22 4.495 -4.020 1.977 1.00 0.00 H new ATOM 0 HB3 GLU A 22 5.938 -4.997 1.786 1.00 0.00 H new ATOM 0 HG2 GLU A 22 6.189 -2.178 2.865 1.00 0.00 H new ATOM 0 HG3 GLU A 22 5.635 -3.459 3.926 1.00 0.00 H new ATOM 364 N ASP A 23 4.456 -4.574 -0.983 1.00 0.00 N ATOM 365 CA ASP A 23 4.105 -5.529 -2.025 1.00 0.00 C ATOM 366 C ASP A 23 4.458 -5.030 -3.422 1.00 0.00 C ATOM 367 O ASP A 23 4.367 -5.806 -4.374 1.00 0.00 O ATOM 368 CB ASP A 23 2.614 -5.910 -1.953 1.00 0.00 C ATOM 369 CG ASP A 23 2.393 -7.227 -1.219 1.00 0.00 C ATOM 370 OD1 ASP A 23 2.941 -7.418 -0.147 1.00 0.00 O ATOM 371 OD2 ASP A 23 1.677 -8.178 -1.896 1.00 0.00 O ATOM 0 H ASP A 23 3.645 -4.188 -0.500 1.00 0.00 H new ATOM 0 HA ASP A 23 4.705 -6.420 -1.839 1.00 0.00 H new ATOM 0 HB2 ASP A 23 2.062 -5.117 -1.448 1.00 0.00 H new ATOM 0 HB3 ASP A 23 2.211 -5.986 -2.963 1.00 0.00 H new ATOM 377 N VAL A 24 4.830 -3.756 -3.543 1.00 0.00 N ATOM 378 CA VAL A 24 5.418 -3.162 -4.725 1.00 0.00 C ATOM 379 C VAL A 24 6.938 -3.131 -4.577 1.00 0.00 C ATOM 380 O VAL A 24 7.677 -3.721 -5.367 1.00 0.00 O ATOM 381 CB VAL A 24 4.777 -1.776 -4.938 1.00 0.00 C ATOM 382 CG1 VAL A 24 5.480 -0.901 -5.981 1.00 0.00 C ATOM 383 CG2 VAL A 24 3.310 -1.938 -5.365 1.00 0.00 C ATOM 0 H VAL A 24 4.721 -3.087 -2.781 1.00 0.00 H new ATOM 0 HA VAL A 24 5.218 -3.750 -5.621 1.00 0.00 H new ATOM 0 HB VAL A 24 4.871 -1.269 -3.978 1.00 0.00 H new ATOM 0 HG11 VAL A 24 4.961 0.054 -6.064 1.00 0.00 H new ATOM 0 HG12 VAL A 24 6.512 -0.728 -5.675 1.00 0.00 H new ATOM 0 HG13 VAL A 24 5.468 -1.406 -6.947 1.00 0.00 H new ATOM 0 HG21 VAL A 24 2.864 -0.955 -5.514 1.00 0.00 H new ATOM 0 HG22 VAL A 24 3.262 -2.503 -6.296 1.00 0.00 H new ATOM 0 HG23 VAL A 24 2.762 -2.472 -4.589 1.00 0.00 H new ATOM 393 N GLY A 25 7.393 -2.430 -3.545 1.00 0.00 N ATOM 394 CA GLY A 25 8.782 -2.094 -3.302 1.00 0.00 C ATOM 395 C GLY A 25 9.645 -3.345 -3.278 1.00 0.00 C ATOM 396 O GLY A 25 10.657 -3.414 -3.974 1.00 0.00 O ATOM 0 H GLY A 25 6.770 -2.066 -2.824 1.00 0.00 H new ATOM 0 HA2 GLY A 25 9.138 -1.416 -4.078 1.00 0.00 H new ATOM 0 HA3 GLY A 25 8.872 -1.566 -2.352 1.00 0.00 H new ATOM 400 N SER A 26 9.224 -4.354 -2.512 1.00 0.00 N ATOM 401 CA SER A 26 9.953 -5.600 -2.382 1.00 0.00 C ATOM 402 C SER A 26 9.398 -6.649 -3.335 1.00 0.00 C ATOM 403 O SER A 26 9.363 -7.832 -3.003 1.00 0.00 O ATOM 404 CB SER A 26 9.903 -6.062 -0.924 1.00 0.00 C ATOM 405 OG SER A 26 10.444 -5.059 -0.085 1.00 0.00 O ATOM 0 H SER A 26 8.363 -4.321 -1.966 1.00 0.00 H new ATOM 0 HA SER A 26 10.997 -5.448 -2.657 1.00 0.00 H new ATOM 0 HB2 SER A 26 8.874 -6.274 -0.635 1.00 0.00 H new ATOM 0 HB3 SER A 26 10.465 -6.989 -0.807 1.00 0.00 H new ATOM 0 HG SER A 26 10.408 -5.358 0.848 1.00 0.00 H new