USER MOD reduce.3.24.130724 H: found=0, std=0, add=112, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 114 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 : X 20 GLN : amide:sc= -0.766 K(o=-0.77,f=-0.027) USER MOD Single : X 24 GLN : amide:sc= -9.44! C(o=-9.4!,f=-5.1!) USER MOD Single : X 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 202 N LEU X 14 27.403 6.911 -4.107 1.00 0.00 N ATOM 203 CA LEU X 14 26.956 5.534 -3.917 1.00 0.00 C ATOM 204 C LEU X 14 25.841 5.478 -2.883 1.00 0.00 C ATOM 205 O LEU X 14 24.856 4.759 -3.056 1.00 0.00 O ATOM 206 CB LEU X 14 28.115 4.632 -3.472 1.00 0.00 C ATOM 207 CG LEU X 14 29.449 5.388 -3.531 1.00 0.00 C ATOM 208 CD1 LEU X 14 30.548 4.517 -2.920 1.00 0.00 C ATOM 209 CD2 LEU X 14 29.811 5.696 -4.988 1.00 0.00 C ATOM 0 HA LEU X 14 26.581 5.171 -4.874 1.00 0.00 H new ATOM 0 HB2 LEU X 14 27.937 4.278 -2.456 1.00 0.00 H new ATOM 0 HB3 LEU X 14 28.163 3.751 -4.112 1.00 0.00 H new ATOM 0 HG LEU X 14 29.357 6.321 -2.975 1.00 0.00 H new ATOM 0 HD11 LEU X 14 31.498 5.049 -2.959 1.00 0.00 H new ATOM 0 HD12 LEU X 14 30.300 4.293 -1.882 1.00 0.00 H new ATOM 0 HD13 LEU X 14 30.630 3.587 -3.482 1.00 0.00 H new ATOM 0 HD21 LEU X 14 30.759 6.233 -5.022 1.00 0.00 H new ATOM 0 HD22 LEU X 14 29.902 4.764 -5.545 1.00 0.00 H new ATOM 0 HD23 LEU X 14 29.030 6.311 -5.435 1.00 0.00 H new ATOM 221 N ASP X 15 25.991 6.249 -1.813 1.00 0.00 N ATOM 222 CA ASP X 15 24.977 6.283 -0.771 1.00 0.00 C ATOM 223 C ASP X 15 23.800 7.134 -1.230 1.00 0.00 C ATOM 224 O ASP X 15 23.316 7.997 -0.499 1.00 0.00 O ATOM 225 CB ASP X 15 25.561 6.862 0.518 1.00 0.00 C ATOM 226 CG ASP X 15 24.699 6.457 1.709 1.00 0.00 C ATOM 227 OD1 ASP X 15 23.494 6.375 1.540 1.00 0.00 O ATOM 228 OD2 ASP X 15 25.257 6.234 2.771 1.00 0.00 O ATOM 0 H ASP X 15 26.796 6.852 -1.646 1.00 0.00 H new ATOM 0 HA ASP X 15 24.636 5.266 -0.577 1.00 0.00 H new ATOM 0 HB2 ASP X 15 26.581 6.504 0.658 1.00 0.00 H new ATOM 0 HB3 ASP X 15 25.612 7.949 0.448 1.00 0.00 H new ATOM 246 N ARG X 17 22.980 6.353 -4.975 1.00 0.00 N ATOM 247 CA ARG X 17 22.878 5.745 -6.296 1.00 0.00 C ATOM 248 C ARG X 17 23.029 4.238 -6.159 1.00 0.00 C ATOM 249 O ARG X 17 22.670 3.476 -7.058 1.00 0.00 O ATOM 250 CB ARG X 17 23.967 6.293 -7.215 1.00 0.00 C ATOM 251 CG ARG X 17 23.464 7.560 -7.910 1.00 0.00 C ATOM 252 CD ARG X 17 22.744 7.180 -9.205 1.00 0.00 C ATOM 253 NE ARG X 17 21.918 8.291 -9.666 1.00 0.00 N ATOM 254 CZ ARG X 17 21.582 8.414 -10.946 1.00 0.00 C ATOM 255 NH1 ARG X 17 21.989 7.530 -11.815 1.00 0.00 N ATOM 256 NH2 ARG X 17 20.845 9.418 -11.334 1.00 0.00 N ATOM 0 HA ARG X 17 21.907 5.982 -6.730 1.00 0.00 H new ATOM 0 HB2 ARG X 17 24.865 6.515 -6.639 1.00 0.00 H new ATOM 0 HB3 ARG X 17 24.241 5.544 -7.957 1.00 0.00 H new ATOM 0 HG2 ARG X 17 22.787 8.105 -7.251 1.00 0.00 H new ATOM 0 HG3 ARG X 17 24.300 8.224 -8.128 1.00 0.00 H new ATOM 0 HD2 ARG X 17 23.473 6.917 -9.971 1.00 0.00 H new ATOM 0 HD3 ARG X 17 22.123 6.300 -9.040 1.00 0.00 H new ATOM 0 HE ARG X 17 21.593 8.986 -8.994 1.00 0.00 H new ATOM 0 HH11 ARG X 17 22.565 6.745 -11.512 1.00 0.00 H new ATOM 0 HH12 ARG X 17 21.731 7.624 -12.797 1.00 0.00 H new ATOM 0 HH21 ARG X 17 20.526 10.109 -10.655 1.00 0.00 H new ATOM 0 HH22 ARG X 17 20.587 9.512 -12.316 1.00 0.00 H new ATOM 270 N ARG X 18 23.537 3.822 -5.004 1.00 0.00 N ATOM 271 CA ARG X 18 23.713 2.409 -4.706 1.00 0.00 C ATOM 272 C ARG X 18 22.846 2.087 -3.509 1.00 0.00 C ATOM 273 O ARG X 18 22.837 0.970 -2.992 1.00 0.00 O ATOM 274 CB ARG X 18 25.177 2.109 -4.381 1.00 0.00 C ATOM 275 CG ARG X 18 25.747 1.149 -5.427 1.00 0.00 C ATOM 276 CD ARG X 18 25.066 -0.214 -5.294 1.00 0.00 C ATOM 277 NE ARG X 18 26.024 -1.214 -4.839 1.00 0.00 N ATOM 278 CZ ARG X 18 25.621 -2.328 -4.236 1.00 0.00 C ATOM 279 NH1 ARG X 18 24.347 -2.541 -4.044 1.00 0.00 N ATOM 280 NH2 ARG X 18 26.497 -3.209 -3.837 1.00 0.00 N ATOM 0 H ARG X 18 23.835 4.449 -4.256 1.00 0.00 H new ATOM 0 HA ARG X 18 23.430 1.803 -5.567 1.00 0.00 H new ATOM 0 HB2 ARG X 18 25.754 3.034 -4.368 1.00 0.00 H new ATOM 0 HB3 ARG X 18 25.257 1.669 -3.387 1.00 0.00 H new ATOM 0 HG2 ARG X 18 25.589 1.550 -6.428 1.00 0.00 H new ATOM 0 HG3 ARG X 18 26.823 1.044 -5.292 1.00 0.00 H new ATOM 0 HD2 ARG X 18 24.237 -0.147 -4.589 1.00 0.00 H new ATOM 0 HD3 ARG X 18 24.645 -0.513 -6.254 1.00 0.00 H new ATOM 0 HE ARG X 18 27.021 -1.056 -4.986 1.00 0.00 H new ATOM 0 HH11 ARG X 18 23.662 -1.853 -4.357 1.00 0.00 H new ATOM 0 HH12 ARG X 18 24.037 -3.396 -3.581 1.00 0.00 H new ATOM 0 HH21 ARG X 18 27.492 -3.043 -3.988 1.00 0.00 H new ATOM 0 HH22 ARG X 18 26.187 -4.063 -3.374 1.00 0.00 H new ATOM 294 N ALA X 19 22.126 3.112 -3.078 1.00 0.00 N ATOM 295 CA ALA X 19 21.244 3.013 -1.935 1.00 0.00 C ATOM 296 C ALA X 19 19.801 3.250 -2.362 1.00 0.00 C ATOM 297 O ALA X 19 18.883 2.597 -1.869 1.00 0.00 O ATOM 298 CB ALA X 19 21.660 4.058 -0.906 1.00 0.00 C ATOM 0 H ALA X 19 22.140 4.034 -3.514 1.00 0.00 H new ATOM 0 HA ALA X 19 21.315 2.015 -1.502 1.00 0.00 H new ATOM 0 HB1 ALA X 19 21.004 3.995 -0.038 1.00 0.00 H new ATOM 0 HB2 ALA X 19 22.689 3.875 -0.597 1.00 0.00 H new ATOM 0 HB3 ALA X 19 21.585 5.052 -1.346 1.00 0.00 H new ATOM 304 N GLN X 20 19.609 4.186 -3.289 1.00 0.00 N ATOM 305 CA GLN X 20 18.270 4.492 -3.777 1.00 0.00 C ATOM 306 C GLN X 20 17.732 3.330 -4.602 1.00 0.00 C ATOM 307 O GLN X 20 16.788 2.652 -4.197 1.00 0.00 O ATOM 308 CB GLN X 20 18.299 5.759 -4.634 1.00 0.00 C ATOM 309 CG GLN X 20 16.869 6.258 -4.860 1.00 0.00 C ATOM 310 CD GLN X 20 16.766 6.943 -6.218 1.00 0.00 C ATOM 311 OE1 GLN X 20 15.679 7.027 -6.790 1.00 0.00 O ATOM 312 NE2 GLN X 20 17.837 7.439 -6.772 1.00 0.00 N ATOM 0 H GLN X 20 20.355 4.739 -3.712 1.00 0.00 H new ATOM 0 HA GLN X 20 17.617 4.654 -2.920 1.00 0.00 H new ATOM 0 HB2 GLN X 20 18.891 6.530 -4.141 1.00 0.00 H new ATOM 0 HB3 GLN X 20 18.778 5.552 -5.591 1.00 0.00 H new ATOM 0 HG2 GLN X 20 16.171 5.422 -4.811 1.00 0.00 H new ATOM 0 HG3 GLN X 20 16.589 6.954 -4.070 1.00 0.00 H new ATOM 0 HE21 GLN X 20 18.737 7.368 -6.296 1.00 0.00 H new ATOM 0 HE22 GLN X 20 17.775 7.898 -7.681 1.00 0.00 H new ATOM 321 N ASP X 21 18.348 3.101 -5.756 1.00 0.00 N ATOM 322 CA ASP X 21 17.929 2.013 -6.628 1.00 0.00 C ATOM 323 C ASP X 21 17.839 0.710 -5.840 1.00 0.00 C ATOM 324 O ASP X 21 17.065 -0.184 -6.182 1.00 0.00 O ATOM 325 CB ASP X 21 18.927 1.852 -7.776 1.00 0.00 C ATOM 326 CG ASP X 21 18.187 1.824 -9.110 1.00 0.00 C ATOM 327 OD1 ASP X 21 17.542 0.826 -9.385 1.00 0.00 O ATOM 328 OD2 ASP X 21 18.278 2.800 -9.836 1.00 0.00 O ATOM 0 H ASP X 21 19.133 3.650 -6.107 1.00 0.00 H new ATOM 0 HA ASP X 21 16.946 2.250 -7.035 1.00 0.00 H new ATOM 0 HB2 ASP X 21 19.643 2.674 -7.765 1.00 0.00 H new ATOM 0 HB3 ASP X 21 19.497 0.932 -7.647 1.00 0.00 H new ATOM 333 N PHE X 22 18.639 0.613 -4.782 1.00 0.00 N ATOM 334 CA PHE X 22 18.651 -0.578 -3.948 1.00 0.00 C ATOM 335 C PHE X 22 17.503 -0.553 -2.942 1.00 0.00 C ATOM 336 O PHE X 22 16.534 -1.297 -3.076 1.00 0.00 O ATOM 337 CB PHE X 22 19.979 -0.671 -3.201 1.00 0.00 C ATOM 338 CG PHE X 22 20.182 -2.095 -2.767 1.00 0.00 C ATOM 339 CD1 PHE X 22 20.398 -3.083 -3.728 1.00 0.00 C ATOM 340 CD2 PHE X 22 20.139 -2.431 -1.411 1.00 0.00 C ATOM 341 CE1 PHE X 22 20.570 -4.410 -3.338 1.00 0.00 C ATOM 342 CE2 PHE X 22 20.314 -3.759 -1.017 1.00 0.00 C ATOM 343 CZ PHE X 22 20.529 -4.752 -1.981 1.00 0.00 C ATOM 0 H PHE X 22 19.285 1.344 -4.485 1.00 0.00 H new ATOM 0 HA PHE X 22 18.528 -1.448 -4.593 1.00 0.00 H new ATOM 0 HB2 PHE X 22 20.799 -0.350 -3.844 1.00 0.00 H new ATOM 0 HB3 PHE X 22 19.974 -0.008 -2.336 1.00 0.00 H new ATOM 0 HD1 PHE X 22 20.432 -2.819 -4.775 1.00 0.00 H new ATOM 0 HD2 PHE X 22 19.971 -1.664 -0.669 1.00 0.00 H new ATOM 0 HE1 PHE X 22 20.735 -5.175 -4.083 1.00 0.00 H new ATOM 0 HE2 PHE X 22 20.284 -4.020 0.030 1.00 0.00 H new ATOM 0 HZ PHE X 22 20.663 -5.780 -1.678 1.00 0.00 H new ATOM 353 N VAL X 23 17.619 0.306 -1.934 1.00 0.00 N ATOM 354 CA VAL X 23 16.584 0.409 -0.910 1.00 0.00 C ATOM 355 C VAL X 23 15.220 0.693 -1.535 1.00 0.00 C ATOM 356 O VAL X 23 14.217 0.801 -0.829 1.00 0.00 O ATOM 357 CB VAL X 23 16.934 1.522 0.079 1.00 0.00 C ATOM 358 CG1 VAL X 23 15.827 1.639 1.128 1.00 0.00 C ATOM 359 CG2 VAL X 23 18.257 1.187 0.772 1.00 0.00 C ATOM 0 H VAL X 23 18.411 0.935 -1.804 1.00 0.00 H new ATOM 0 HA VAL X 23 16.533 -0.545 -0.385 1.00 0.00 H new ATOM 0 HB VAL X 23 17.030 2.467 -0.455 1.00 0.00 H new ATOM 0 HG11 VAL X 23 16.076 2.432 1.833 1.00 0.00 H new ATOM 0 HG12 VAL X 23 14.883 1.874 0.636 1.00 0.00 H new ATOM 0 HG13 VAL X 23 15.732 0.694 1.663 1.00 0.00 H new ATOM 0 HG21 VAL X 23 18.509 1.979 1.478 1.00 0.00 H new ATOM 0 HG22 VAL X 23 18.159 0.242 1.307 1.00 0.00 H new ATOM 0 HG23 VAL X 23 19.047 1.101 0.026 1.00 0.00 H new ATOM 369 N GLN X 24 15.186 0.815 -2.858 1.00 0.00 N ATOM 370 CA GLN X 24 13.942 1.090 -3.560 1.00 0.00 C ATOM 371 C GLN X 24 13.165 -0.201 -3.795 1.00 0.00 C ATOM 372 O GLN X 24 11.935 -0.189 -3.861 1.00 0.00 O ATOM 373 CB GLN X 24 14.252 1.784 -4.893 1.00 0.00 C ATOM 374 CG GLN X 24 13.100 1.591 -5.883 1.00 0.00 C ATOM 375 CD GLN X 24 13.253 0.265 -6.627 1.00 0.00 C ATOM 376 OE1 GLN X 24 12.534 0.010 -7.593 1.00 0.00 O ATOM 377 NE2 GLN X 24 14.150 -0.600 -6.235 1.00 0.00 N ATOM 0 H GLN X 24 16.003 0.728 -3.462 1.00 0.00 H new ATOM 0 HA GLN X 24 13.324 1.749 -2.950 1.00 0.00 H new ATOM 0 HB2 GLN X 24 14.419 2.848 -4.725 1.00 0.00 H new ATOM 0 HB3 GLN X 24 15.172 1.379 -5.314 1.00 0.00 H new ATOM 0 HG2 GLN X 24 12.149 1.609 -5.352 1.00 0.00 H new ATOM 0 HG3 GLN X 24 13.083 2.415 -6.596 1.00 0.00 H new ATOM 0 HE21 GLN X 24 14.746 -0.389 -5.435 1.00 0.00 H new ATOM 0 HE22 GLN X 24 14.254 -1.486 -6.729 1.00 0.00 H new ATOM 386 N TRP X 25 13.878 -1.316 -3.902 1.00 0.00 N ATOM 387 CA TRP X 25 13.220 -2.595 -4.107 1.00 0.00 C ATOM 388 C TRP X 25 13.136 -3.331 -2.788 1.00 0.00 C ATOM 389 O TRP X 25 12.159 -4.025 -2.506 1.00 0.00 O ATOM 390 CB TRP X 25 14.002 -3.454 -5.079 1.00 0.00 C ATOM 391 CG TRP X 25 14.128 -4.797 -4.462 1.00 0.00 C ATOM 392 CD1 TRP X 25 13.269 -5.814 -4.643 1.00 0.00 C ATOM 393 CD2 TRP X 25 15.131 -5.261 -3.533 1.00 0.00 C ATOM 394 NE1 TRP X 25 13.706 -6.902 -3.899 1.00 0.00 N ATOM 395 CE2 TRP X 25 14.861 -6.602 -3.194 1.00 0.00 C ATOM 396 CE3 TRP X 25 16.250 -4.646 -2.972 1.00 0.00 C ATOM 397 CZ2 TRP X 25 15.687 -7.307 -2.315 1.00 0.00 C ATOM 398 CZ3 TRP X 25 17.079 -5.338 -2.096 1.00 0.00 C ATOM 399 CH2 TRP X 25 16.804 -6.671 -1.764 1.00 0.00 C ATOM 0 H TRP X 25 14.896 -1.359 -3.851 1.00 0.00 H new ATOM 0 HA TRP X 25 12.225 -2.406 -4.511 1.00 0.00 H new ATOM 0 HB2 TRP X 25 13.489 -3.516 -6.039 1.00 0.00 H new ATOM 0 HB3 TRP X 25 14.985 -3.023 -5.271 1.00 0.00 H new ATOM 0 HD1 TRP X 25 12.386 -5.789 -5.264 1.00 0.00 H new ATOM 0 HE1 TRP X 25 13.237 -7.807 -3.874 1.00 0.00 H new ATOM 0 HE3 TRP X 25 16.475 -3.620 -3.221 1.00 0.00 H new ATOM 0 HZ2 TRP X 25 15.465 -8.334 -2.063 1.00 0.00 H new ATOM 0 HZ3 TRP X 25 17.940 -4.845 -1.669 1.00 0.00 H new ATOM 0 HH2 TRP X 25 17.452 -7.205 -1.085 1.00 0.00 H new ATOM 410 N LEU X 26 14.181 -3.182 -1.986 1.00 0.00 N ATOM 411 CA LEU X 26 14.223 -3.846 -0.701 1.00 0.00 C ATOM 412 C LEU X 26 12.943 -3.554 0.076 1.00 0.00 C ATOM 413 O LEU X 26 12.436 -4.410 0.801 1.00 0.00 O ATOM 414 CB LEU X 26 15.435 -3.374 0.109 1.00 0.00 C ATOM 415 CG LEU X 26 15.595 -4.234 1.378 1.00 0.00 C ATOM 416 CD1 LEU X 26 16.291 -5.564 1.052 1.00 0.00 C ATOM 417 CD2 LEU X 26 16.438 -3.465 2.398 1.00 0.00 C ATOM 0 H LEU X 26 14.999 -2.613 -2.203 1.00 0.00 H new ATOM 0 HA LEU X 26 14.309 -4.920 -0.869 1.00 0.00 H new ATOM 0 HB2 LEU X 26 16.337 -3.440 -0.500 1.00 0.00 H new ATOM 0 HB3 LEU X 26 15.312 -2.326 0.384 1.00 0.00 H new ATOM 0 HG LEU X 26 14.606 -4.448 1.784 1.00 0.00 H new ATOM 0 HD11 LEU X 26 16.393 -6.154 1.963 1.00 0.00 H new ATOM 0 HD12 LEU X 26 15.696 -6.118 0.326 1.00 0.00 H new ATOM 0 HD13 LEU X 26 17.279 -5.365 0.636 1.00 0.00 H new ATOM 0 HD21 LEU X 26 16.556 -4.066 3.299 1.00 0.00 H new ATOM 0 HD22 LEU X 26 17.419 -3.252 1.973 1.00 0.00 H new ATOM 0 HD23 LEU X 26 15.940 -2.528 2.649 1.00 0.00 H new ATOM 429 N MET X 27 12.429 -2.334 -0.075 1.00 0.00 N ATOM 430 CA MET X 27 11.214 -1.936 0.627 1.00 0.00 C ATOM 431 C MET X 27 9.986 -2.126 -0.260 1.00 0.00 C ATOM 432 O MET X 27 8.888 -1.686 0.083 1.00 0.00 O ATOM 433 CB MET X 27 11.316 -0.471 1.053 1.00 0.00 C ATOM 434 CG MET X 27 11.264 0.426 -0.186 1.00 0.00 C ATOM 435 SD MET X 27 9.600 1.115 -0.363 1.00 0.00 S ATOM 436 CE MET X 27 10.062 2.584 -1.312 1.00 0.00 C ATOM 0 H MET X 27 12.832 -1.612 -0.672 1.00 0.00 H new ATOM 0 HA MET X 27 11.107 -2.567 1.509 1.00 0.00 H new ATOM 0 HB2 MET X 27 10.500 -0.221 1.731 1.00 0.00 H new ATOM 0 HB3 MET X 27 12.245 -0.303 1.598 1.00 0.00 H new ATOM 0 HG2 MET X 27 11.994 1.230 -0.097 1.00 0.00 H new ATOM 0 HG3 MET X 27 11.528 -0.147 -1.075 1.00 0.00 H new ATOM 0 HE1 MET X 27 9.169 3.168 -1.536 1.00 0.00 H new ATOM 0 HE2 MET X 27 10.756 3.190 -0.729 1.00 0.00 H new ATOM 0 HE3 MET X 27 10.540 2.280 -2.243 1.00 0.00 H new