USER MOD reduce.3.24.130724 H: found=0, std=0, add=90, rem=0, adj=2 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 K(o=0,f=-0.93) USER MOD Single : A 16 LYS NZ :NH3+ -140:sc= 0.0623 (180deg=-0.0409) USER MOD Single : A 26 SER OG : rot 117:sc= 1.03 USER MOD ----------------------------------------------------------------- ATOM 224 N GLN A 15 -2.332 1.607 6.807 1.00 0.00 N ATOM 225 CA GLN A 15 -1.353 0.527 6.871 1.00 0.00 C ATOM 226 C GLN A 15 -1.243 -0.274 5.582 1.00 0.00 C ATOM 227 O GLN A 15 -0.159 -0.704 5.189 1.00 0.00 O ATOM 228 CB GLN A 15 -1.626 -0.350 8.102 1.00 0.00 C ATOM 229 CG GLN A 15 -2.802 -1.320 7.904 1.00 0.00 C ATOM 230 CD GLN A 15 -3.248 -1.973 9.209 1.00 0.00 C ATOM 231 OE1 GLN A 15 -2.660 -1.764 10.264 1.00 0.00 O ATOM 232 NE2 GLN A 15 -4.303 -2.780 9.151 1.00 0.00 N ATOM 0 HA GLN A 15 -0.368 0.980 6.985 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -0.728 -0.921 8.340 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -1.832 0.291 8.959 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -3.642 -0.782 7.465 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -2.514 -2.095 7.194 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -4.776 -2.938 8.261 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -4.640 -3.241 9.996 1.00 0.00 H new ATOM 241 N LYS A 16 -2.369 -0.451 4.906 1.00 0.00 N ATOM 242 CA LYS A 16 -2.455 -1.142 3.630 1.00 0.00 C ATOM 243 C LYS A 16 -1.583 -0.420 2.612 1.00 0.00 C ATOM 244 O LYS A 16 -1.039 -1.066 1.723 1.00 0.00 O ATOM 245 CB LYS A 16 -3.915 -1.261 3.171 1.00 0.00 C ATOM 246 CG LYS A 16 -4.137 -1.857 1.772 1.00 0.00 C ATOM 247 CD LYS A 16 -4.688 -0.767 0.838 1.00 0.00 C ATOM 248 CE LYS A 16 -4.953 -1.286 -0.579 1.00 0.00 C ATOM 249 NZ LYS A 16 -3.701 -1.528 -1.314 1.00 0.00 N ATOM 0 H LYS A 16 -3.270 -0.109 5.239 1.00 0.00 H new ATOM 0 HA LYS A 16 -2.082 -2.161 3.735 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -4.453 -1.874 3.894 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -4.365 -0.268 3.196 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.200 -2.250 1.378 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -4.835 -2.693 1.826 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -5.614 -0.370 1.255 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.979 0.060 0.792 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -5.528 -2.210 -0.526 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -5.561 -0.563 -1.123 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -3.812 -1.217 -2.300 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -2.928 -0.994 -0.868 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -3.477 -2.543 -1.294 1.00 0.00 H new ATOM 263 N LEU A 17 -1.413 0.898 2.739 1.00 0.00 N ATOM 264 CA LEU A 17 -0.625 1.646 1.773 1.00 0.00 C ATOM 265 C LEU A 17 0.832 1.251 1.939 1.00 0.00 C ATOM 266 O LEU A 17 1.506 0.907 0.970 1.00 0.00 O ATOM 267 CB LEU A 17 -0.843 3.159 1.919 1.00 0.00 C ATOM 268 CG LEU A 17 -2.162 3.630 1.281 1.00 0.00 C ATOM 269 CD1 LEU A 17 -2.500 5.036 1.789 1.00 0.00 C ATOM 270 CD2 LEU A 17 -2.080 3.667 -0.253 1.00 0.00 C ATOM 0 H LEU A 17 -1.808 1.459 3.494 1.00 0.00 H new ATOM 0 HA LEU A 17 -0.946 1.400 0.761 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -0.841 3.423 2.977 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -0.010 3.689 1.457 1.00 0.00 H new ATOM 0 HG LEU A 17 -2.936 2.917 1.564 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -3.434 5.371 1.338 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -2.608 5.015 2.873 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -1.699 5.723 1.517 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -3.033 4.005 -0.660 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -1.291 4.354 -0.559 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -1.858 2.669 -0.630 1.00 0.00 H new ATOM 282 N VAL A 18 1.297 1.254 3.188 1.00 0.00 N ATOM 283 CA VAL A 18 2.650 0.849 3.519 1.00 0.00 C ATOM 284 C VAL A 18 2.881 -0.601 3.090 1.00 0.00 C ATOM 285 O VAL A 18 3.844 -0.910 2.387 1.00 0.00 O ATOM 286 CB VAL A 18 2.936 1.094 5.006 1.00 0.00 C ATOM 287 CG1 VAL A 18 4.288 0.506 5.433 1.00 0.00 C ATOM 288 CG2 VAL A 18 2.924 2.597 5.311 1.00 0.00 C ATOM 0 H VAL A 18 0.741 1.538 3.994 1.00 0.00 H new ATOM 0 HA VAL A 18 3.364 1.460 2.966 1.00 0.00 H new ATOM 0 HB VAL A 18 2.149 0.593 5.570 1.00 0.00 H new ATOM 0 HG11 VAL A 18 4.451 0.702 6.493 1.00 0.00 H new ATOM 0 HG12 VAL A 18 4.288 -0.570 5.258 1.00 0.00 H new ATOM 0 HG13 VAL A 18 5.086 0.968 4.852 1.00 0.00 H new ATOM 0 HG21 VAL A 18 3.128 2.755 6.370 1.00 0.00 H new ATOM 0 HG22 VAL A 18 3.689 3.095 4.715 1.00 0.00 H new ATOM 0 HG23 VAL A 18 1.946 3.010 5.065 1.00 0.00 H new ATOM 298 N PHE A 19 1.978 -1.491 3.503 1.00 0.00 N ATOM 299 CA PHE A 19 1.997 -2.896 3.125 1.00 0.00 C ATOM 300 C PHE A 19 2.120 -3.048 1.606 1.00 0.00 C ATOM 301 O PHE A 19 3.014 -3.742 1.130 1.00 0.00 O ATOM 302 CB PHE A 19 0.737 -3.579 3.661 1.00 0.00 C ATOM 303 CG PHE A 19 0.479 -4.957 3.091 1.00 0.00 C ATOM 304 CD1 PHE A 19 1.258 -6.050 3.509 1.00 0.00 C ATOM 305 CD2 PHE A 19 -0.489 -5.131 2.084 1.00 0.00 C ATOM 306 CE1 PHE A 19 1.055 -7.318 2.938 1.00 0.00 C ATOM 307 CE2 PHE A 19 -0.690 -6.397 1.512 1.00 0.00 C ATOM 308 CZ PHE A 19 0.086 -7.491 1.934 1.00 0.00 C ATOM 0 H PHE A 19 1.202 -1.248 4.119 1.00 0.00 H new ATOM 0 HA PHE A 19 2.869 -3.380 3.565 1.00 0.00 H new ATOM 0 HB2 PHE A 19 0.815 -3.657 4.745 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -0.123 -2.945 3.448 1.00 0.00 H new ATOM 0 HD1 PHE A 19 2.013 -5.915 4.269 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -1.078 -4.289 1.751 1.00 0.00 H new ATOM 0 HE1 PHE A 19 1.644 -8.160 3.271 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -1.441 -6.531 0.747 1.00 0.00 H new ATOM 0 HZ PHE A 19 -0.062 -8.463 1.487 1.00 0.00 H new ATOM 318 N PHE A 20 1.240 -2.397 0.841 1.00 0.00 N ATOM 319 CA PHE A 20 1.247 -2.496 -0.611 1.00 0.00 C ATOM 320 C PHE A 20 2.566 -1.979 -1.171 1.00 0.00 C ATOM 321 O PHE A 20 3.179 -2.639 -2.005 1.00 0.00 O ATOM 322 CB PHE A 20 0.074 -1.737 -1.240 1.00 0.00 C ATOM 323 CG PHE A 20 -0.448 -2.381 -2.509 1.00 0.00 C ATOM 324 CD1 PHE A 20 -1.353 -3.456 -2.425 1.00 0.00 C ATOM 325 CD2 PHE A 20 -0.017 -1.929 -3.770 1.00 0.00 C ATOM 326 CE1 PHE A 20 -1.883 -4.027 -3.594 1.00 0.00 C ATOM 327 CE2 PHE A 20 -0.530 -2.516 -4.940 1.00 0.00 C ATOM 328 CZ PHE A 20 -1.474 -3.554 -4.853 1.00 0.00 C ATOM 0 H PHE A 20 0.509 -1.791 1.213 1.00 0.00 H new ATOM 0 HA PHE A 20 1.136 -3.550 -0.867 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -0.737 -1.671 -0.515 1.00 0.00 H new ATOM 0 HB3 PHE A 20 0.388 -0.717 -1.461 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -1.641 -3.843 -1.459 1.00 0.00 H new ATOM 0 HD2 PHE A 20 0.708 -1.131 -3.839 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -2.604 -4.828 -3.526 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -0.198 -2.169 -5.907 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.885 -3.988 -5.753 1.00 0.00 H new ATOM 338 N ALA A 21 3.000 -0.800 -0.710 1.00 0.00 N ATOM 339 CA ALA A 21 4.272 -0.210 -1.099 1.00 0.00 C ATOM 340 C ALA A 21 5.389 -1.246 -0.941 1.00 0.00 C ATOM 341 O ALA A 21 6.168 -1.468 -1.864 1.00 0.00 O ATOM 342 CB ALA A 21 4.553 1.054 -0.283 1.00 0.00 C ATOM 0 H ALA A 21 2.469 -0.230 -0.052 1.00 0.00 H new ATOM 0 HA ALA A 21 4.227 0.087 -2.147 1.00 0.00 H new ATOM 0 HB1 ALA A 21 5.509 1.480 -0.589 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.760 1.782 -0.455 1.00 0.00 H new ATOM 0 HB3 ALA A 21 4.591 0.802 0.777 1.00 0.00 H new ATOM 348 N GLU A 22 5.439 -1.909 0.218 1.00 0.00 N ATOM 349 CA GLU A 22 6.395 -2.970 0.492 1.00 0.00 C ATOM 350 C GLU A 22 6.234 -4.156 -0.454 1.00 0.00 C ATOM 351 O GLU A 22 7.203 -4.621 -1.042 1.00 0.00 O ATOM 352 CB GLU A 22 6.265 -3.418 1.961 1.00 0.00 C ATOM 353 CG GLU A 22 7.439 -2.945 2.828 1.00 0.00 C ATOM 354 CD GLU A 22 8.699 -3.777 2.601 1.00 0.00 C ATOM 355 OE1 GLU A 22 8.869 -4.332 1.517 1.00 0.00 O ATOM 356 OE2 GLU A 22 9.464 -4.012 3.702 1.00 0.00 O ATOM 0 H GLU A 22 4.808 -1.717 0.996 1.00 0.00 H new ATOM 0 HA GLU A 22 7.395 -2.571 0.321 1.00 0.00 H new ATOM 0 HB2 GLU A 22 5.334 -3.030 2.374 1.00 0.00 H new ATOM 0 HB3 GLU A 22 6.203 -4.506 2.001 1.00 0.00 H new ATOM 0 HG2 GLU A 22 7.652 -1.899 2.608 1.00 0.00 H new ATOM 0 HG3 GLU A 22 7.156 -2.998 3.879 1.00 0.00 H new ATOM 364 N ASP A 23 5.011 -4.659 -0.570 1.00 0.00 N ATOM 365 CA ASP A 23 4.688 -5.823 -1.385 1.00 0.00 C ATOM 366 C ASP A 23 5.184 -5.598 -2.815 1.00 0.00 C ATOM 367 O ASP A 23 5.896 -6.424 -3.375 1.00 0.00 O ATOM 368 CB ASP A 23 3.174 -6.080 -1.332 1.00 0.00 C ATOM 369 CG ASP A 23 2.753 -7.363 -2.039 1.00 0.00 C ATOM 370 OD1 ASP A 23 3.591 -8.154 -2.452 1.00 0.00 O ATOM 371 OD2 ASP A 23 1.422 -7.628 -2.011 1.00 0.00 O ATOM 0 H ASP A 23 4.202 -4.262 -0.092 1.00 0.00 H new ATOM 0 HA ASP A 23 5.189 -6.710 -0.997 1.00 0.00 H new ATOM 0 HB2 ASP A 23 2.857 -6.127 -0.290 1.00 0.00 H new ATOM 0 HB3 ASP A 23 2.654 -5.236 -1.785 1.00 0.00 H new ATOM 377 N VAL A 24 4.835 -4.444 -3.383 1.00 0.00 N ATOM 378 CA VAL A 24 5.299 -4.012 -4.690 1.00 0.00 C ATOM 379 C VAL A 24 6.821 -3.883 -4.705 1.00 0.00 C ATOM 380 O VAL A 24 7.502 -4.467 -5.549 1.00 0.00 O ATOM 381 CB VAL A 24 4.582 -2.706 -5.080 1.00 0.00 C ATOM 382 CG1 VAL A 24 5.173 -2.105 -6.362 1.00 0.00 C ATOM 383 CG2 VAL A 24 3.087 -2.969 -5.310 1.00 0.00 C ATOM 0 H VAL A 24 4.210 -3.774 -2.935 1.00 0.00 H new ATOM 0 HA VAL A 24 5.050 -4.761 -5.441 1.00 0.00 H new ATOM 0 HB VAL A 24 4.720 -2.002 -4.259 1.00 0.00 H new ATOM 0 HG11 VAL A 24 4.645 -1.184 -6.609 1.00 0.00 H new ATOM 0 HG12 VAL A 24 6.230 -1.887 -6.208 1.00 0.00 H new ATOM 0 HG13 VAL A 24 5.065 -2.816 -7.181 1.00 0.00 H new ATOM 0 HG21 VAL A 24 2.592 -2.038 -5.585 1.00 0.00 H new ATOM 0 HG22 VAL A 24 2.965 -3.696 -6.113 1.00 0.00 H new ATOM 0 HG23 VAL A 24 2.642 -3.360 -4.395 1.00 0.00 H new ATOM 393 N GLY A 25 7.346 -3.093 -3.772 1.00 0.00 N ATOM 394 CA GLY A 25 8.753 -2.731 -3.705 1.00 0.00 C ATOM 395 C GLY A 25 9.626 -3.978 -3.714 1.00 0.00 C ATOM 396 O GLY A 25 10.529 -4.115 -4.537 1.00 0.00 O ATOM 0 H GLY A 25 6.789 -2.679 -3.025 1.00 0.00 H new ATOM 0 HA2 GLY A 25 9.011 -2.093 -4.551 1.00 0.00 H new ATOM 0 HA3 GLY A 25 8.943 -2.153 -2.800 1.00 0.00 H new ATOM 400 N SER A 26 9.310 -4.922 -2.830 1.00 0.00 N ATOM 401 CA SER A 26 10.016 -6.179 -2.693 1.00 0.00 C ATOM 402 C SER A 26 9.476 -7.250 -3.636 1.00 0.00 C ATOM 403 O SER A 26 9.582 -8.436 -3.332 1.00 0.00 O ATOM 404 CB SER A 26 9.948 -6.628 -1.229 1.00 0.00 C ATOM 405 OG SER A 26 10.442 -5.606 -0.381 1.00 0.00 O ATOM 0 H SER A 26 8.534 -4.824 -2.175 1.00 0.00 H new ATOM 0 HA SER A 26 11.057 -6.030 -2.978 1.00 0.00 H new ATOM 0 HB2 SER A 26 8.919 -6.867 -0.962 1.00 0.00 H new ATOM 0 HB3 SER A 26 10.532 -7.538 -1.092 1.00 0.00 H new ATOM 0 HG SER A 26 9.724 -5.295 0.209 1.00 0.00 H new