USER MOD reduce.3.24.130724 H: found=0, std=0, add=104, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 105 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 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= -3.94! C(o=-3.9!,f=-7.2!) USER MOD ----------------------------------------------------------------- ATOM 262 N VAL A 19 3.534 1.790 3.688 1.00 0.00 N ATOM 263 CA VAL A 19 4.178 0.480 3.764 1.00 0.00 C ATOM 264 C VAL A 19 4.390 -0.092 2.365 1.00 0.00 C ATOM 265 O VAL A 19 5.504 -0.474 2.009 1.00 0.00 O ATOM 266 CB VAL A 19 3.346 -0.518 4.601 1.00 0.00 C ATOM 267 CG1 VAL A 19 4.082 -1.843 4.752 1.00 0.00 C ATOM 268 CG2 VAL A 19 3.015 0.073 5.964 1.00 0.00 C ATOM 0 HA VAL A 19 5.141 0.623 4.254 1.00 0.00 H new ATOM 0 HB VAL A 19 2.411 -0.709 4.074 1.00 0.00 H new ATOM 0 HG11 VAL A 19 3.477 -2.530 5.345 1.00 0.00 H new ATOM 0 HG12 VAL A 19 4.261 -2.274 3.767 1.00 0.00 H new ATOM 0 HG13 VAL A 19 5.036 -1.675 5.253 1.00 0.00 H new ATOM 0 HG21 VAL A 19 2.429 -0.644 6.539 1.00 0.00 H new ATOM 0 HG22 VAL A 19 3.939 0.297 6.497 1.00 0.00 H new ATOM 0 HG23 VAL A 19 2.440 0.990 5.833 1.00 0.00 H new ATOM 278 N ARG A 20 3.315 -0.127 1.571 1.00 0.00 N ATOM 279 CA ARG A 20 3.377 -0.635 0.199 1.00 0.00 C ATOM 280 C ARG A 20 4.412 0.138 -0.619 1.00 0.00 C ATOM 281 O ARG A 20 5.176 -0.455 -1.381 1.00 0.00 O ATOM 282 CB ARG A 20 2.004 -0.543 -0.469 1.00 0.00 C ATOM 283 CG ARG A 20 0.943 -1.412 0.191 1.00 0.00 C ATOM 284 CD ARG A 20 0.013 -2.042 -0.836 1.00 0.00 C ATOM 285 NE ARG A 20 0.151 -3.499 -0.881 1.00 0.00 N ATOM 286 CZ ARG A 20 0.997 -4.152 -1.684 1.00 0.00 C ATOM 287 NH1 ARG A 20 1.786 -3.487 -2.527 1.00 0.00 N ATOM 288 NH2 ARG A 20 1.053 -5.479 -1.647 1.00 0.00 N ATOM 0 H ARG A 20 2.389 0.192 1.857 1.00 0.00 H new ATOM 0 HA ARG A 20 3.679 -1.682 0.239 1.00 0.00 H new ATOM 0 HB2 ARG A 20 1.671 0.495 -0.454 1.00 0.00 H new ATOM 0 HB3 ARG A 20 2.099 -0.833 -1.516 1.00 0.00 H new ATOM 0 HG2 ARG A 20 1.426 -2.196 0.774 1.00 0.00 H new ATOM 0 HG3 ARG A 20 0.361 -0.809 0.888 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -1.019 -1.783 -0.598 1.00 0.00 H new ATOM 0 HD3 ARG A 20 0.227 -1.627 -1.821 1.00 0.00 H new ATOM 0 HE ARG A 20 -0.437 -4.052 -0.258 1.00 0.00 H new ATOM 0 HH11 ARG A 20 1.749 -2.468 -2.565 1.00 0.00 H new ATOM 0 HH12 ARG A 20 2.427 -3.997 -3.135 1.00 0.00 H new ATOM 0 HH21 ARG A 20 0.451 -5.997 -1.007 1.00 0.00 H new ATOM 0 HH22 ARG A 20 1.698 -5.979 -2.259 1.00 0.00 H new ATOM 302 N LEU A 21 4.446 1.463 -0.439 1.00 0.00 N ATOM 303 CA LEU A 21 5.409 2.307 -1.145 1.00 0.00 C ATOM 304 C LEU A 21 6.828 1.902 -0.762 1.00 0.00 C ATOM 305 O LEU A 21 7.709 1.794 -1.618 1.00 0.00 O ATOM 306 CB LEU A 21 5.174 3.786 -0.818 1.00 0.00 C ATOM 307 CG LEU A 21 4.884 4.679 -2.028 1.00 0.00 C ATOM 308 CD1 LEU A 21 4.144 5.935 -1.599 1.00 0.00 C ATOM 309 CD2 LEU A 21 6.178 5.037 -2.748 1.00 0.00 C ATOM 0 H LEU A 21 3.820 1.970 0.187 1.00 0.00 H new ATOM 0 HA LEU A 21 5.274 2.169 -2.218 1.00 0.00 H new ATOM 0 HB2 LEU A 21 4.338 3.860 -0.122 1.00 0.00 H new ATOM 0 HB3 LEU A 21 6.053 4.173 -0.303 1.00 0.00 H new ATOM 0 HG LEU A 21 4.248 4.127 -2.720 1.00 0.00 H new ATOM 0 HD11 LEU A 21 3.947 6.557 -2.472 1.00 0.00 H new ATOM 0 HD12 LEU A 21 3.200 5.659 -1.129 1.00 0.00 H new ATOM 0 HD13 LEU A 21 4.754 6.491 -0.887 1.00 0.00 H new ATOM 0 HD21 LEU A 21 5.954 5.672 -3.605 1.00 0.00 H new ATOM 0 HD22 LEU A 21 6.839 5.570 -2.065 1.00 0.00 H new ATOM 0 HD23 LEU A 21 6.668 4.126 -3.090 1.00 0.00 H new ATOM 321 N PHE A 22 7.031 1.649 0.534 1.00 0.00 N ATOM 322 CA PHE A 22 8.327 1.220 1.050 1.00 0.00 C ATOM 323 C PHE A 22 8.695 -0.147 0.462 1.00 0.00 C ATOM 324 O PHE A 22 9.859 -0.408 0.155 1.00 0.00 O ATOM 325 CB PHE A 22 8.287 1.167 2.582 1.00 0.00 C ATOM 326 CG PHE A 22 9.429 0.419 3.211 1.00 0.00 C ATOM 327 CD1 PHE A 22 10.713 0.942 3.202 1.00 0.00 C ATOM 328 CD2 PHE A 22 9.213 -0.805 3.821 1.00 0.00 C ATOM 329 CE1 PHE A 22 11.758 0.258 3.790 1.00 0.00 C ATOM 330 CE2 PHE A 22 10.256 -1.496 4.410 1.00 0.00 C ATOM 331 CZ PHE A 22 11.531 -0.963 4.394 1.00 0.00 C ATOM 0 H PHE A 22 6.307 1.736 1.247 1.00 0.00 H new ATOM 0 HA PHE A 22 9.092 1.938 0.753 1.00 0.00 H new ATOM 0 HB2 PHE A 22 8.281 2.186 2.968 1.00 0.00 H new ATOM 0 HB3 PHE A 22 7.351 0.703 2.892 1.00 0.00 H new ATOM 0 HD1 PHE A 22 10.898 1.895 2.730 1.00 0.00 H new ATOM 0 HD2 PHE A 22 8.218 -1.225 3.837 1.00 0.00 H new ATOM 0 HE1 PHE A 22 12.753 0.678 3.778 1.00 0.00 H new ATOM 0 HE2 PHE A 22 10.075 -2.450 4.882 1.00 0.00 H new ATOM 0 HZ PHE A 22 12.348 -1.500 4.853 1.00 0.00 H new ATOM 341 N ILE A 23 7.681 -1.008 0.287 1.00 0.00 N ATOM 342 CA ILE A 23 7.880 -2.338 -0.289 1.00 0.00 C ATOM 343 C ILE A 23 8.431 -2.221 -1.710 1.00 0.00 C ATOM 344 O ILE A 23 9.403 -2.892 -2.064 1.00 0.00 O ATOM 345 CB ILE A 23 6.560 -3.152 -0.324 1.00 0.00 C ATOM 346 CG1 ILE A 23 5.948 -3.294 1.076 1.00 0.00 C ATOM 347 CG2 ILE A 23 6.791 -4.525 -0.936 1.00 0.00 C ATOM 348 CD1 ILE A 23 6.965 -3.486 2.180 1.00 0.00 C ATOM 0 H ILE A 23 6.714 -0.802 0.538 1.00 0.00 H new ATOM 0 HA ILE A 23 8.593 -2.863 0.347 1.00 0.00 H new ATOM 0 HB ILE A 23 5.854 -2.602 -0.946 1.00 0.00 H new ATOM 0 HG12 ILE A 23 5.356 -2.405 1.293 1.00 0.00 H new ATOM 0 HG13 ILE A 23 5.263 -4.142 1.077 1.00 0.00 H new ATOM 0 HG21 ILE A 23 5.853 -5.079 -0.951 1.00 0.00 H new ATOM 0 HG22 ILE A 23 7.162 -4.412 -1.955 1.00 0.00 H new ATOM 0 HG23 ILE A 23 7.525 -5.070 -0.342 1.00 0.00 H new ATOM 0 HD11 ILE A 23 6.451 -3.578 3.137 1.00 0.00 H new ATOM 0 HD12 ILE A 23 7.542 -4.391 1.990 1.00 0.00 H new ATOM 0 HD13 ILE A 23 7.636 -2.628 2.210 1.00 0.00 H new ATOM 360 N GLU A 24 7.809 -1.352 -2.511 1.00 0.00 N ATOM 361 CA GLU A 24 8.239 -1.123 -3.889 1.00 0.00 C ATOM 362 C GLU A 24 9.649 -0.534 -3.917 1.00 0.00 C ATOM 363 O GLU A 24 10.459 -0.879 -4.779 1.00 0.00 O ATOM 364 CB GLU A 24 7.270 -0.174 -4.601 1.00 0.00 C ATOM 365 CG GLU A 24 7.407 -0.183 -6.115 1.00 0.00 C ATOM 366 CD GLU A 24 6.125 0.216 -6.819 1.00 0.00 C ATOM 367 OE1 GLU A 24 5.927 1.427 -7.053 1.00 0.00 O ATOM 368 OE2 GLU A 24 5.317 -0.683 -7.136 1.00 0.00 O ATOM 0 H GLU A 24 7.004 -0.795 -2.226 1.00 0.00 H new ATOM 0 HA GLU A 24 8.244 -2.081 -4.408 1.00 0.00 H new ATOM 0 HB2 GLU A 24 6.248 -0.446 -4.336 1.00 0.00 H new ATOM 0 HB3 GLU A 24 7.435 0.840 -4.236 1.00 0.00 H new ATOM 0 HG2 GLU A 24 8.205 0.499 -6.408 1.00 0.00 H new ATOM 0 HG3 GLU A 24 7.702 -1.179 -6.443 1.00 0.00 H new ATOM 375 N TRP A 25 9.930 0.351 -2.958 1.00 0.00 N ATOM 376 CA TRP A 25 11.237 0.991 -2.847 1.00 0.00 C ATOM 377 C TRP A 25 12.334 -0.047 -2.607 1.00 0.00 C ATOM 378 O TRP A 25 13.427 0.062 -3.159 1.00 0.00 O ATOM 379 CB TRP A 25 11.220 2.025 -1.717 1.00 0.00 C ATOM 380 CG TRP A 25 12.549 2.669 -1.461 1.00 0.00 C ATOM 381 CD1 TRP A 25 13.189 3.578 -2.254 1.00 0.00 C ATOM 382 CD2 TRP A 25 13.396 2.458 -0.327 1.00 0.00 C ATOM 383 NE1 TRP A 25 14.384 3.943 -1.683 1.00 0.00 N ATOM 384 CE2 TRP A 25 14.533 3.269 -0.499 1.00 0.00 C ATOM 385 CE3 TRP A 25 13.303 1.660 0.816 1.00 0.00 C ATOM 386 CZ2 TRP A 25 15.569 3.304 0.432 1.00 0.00 C ATOM 387 CZ3 TRP A 25 14.330 1.696 1.739 1.00 0.00 C ATOM 388 CH2 TRP A 25 15.450 2.515 1.543 1.00 0.00 C ATOM 0 H TRP A 25 9.262 0.641 -2.243 1.00 0.00 H new ATOM 0 HA TRP A 25 11.454 1.499 -3.787 1.00 0.00 H new ATOM 0 HB2 TRP A 25 10.493 2.800 -1.958 1.00 0.00 H new ATOM 0 HB3 TRP A 25 10.879 1.542 -0.801 1.00 0.00 H new ATOM 0 HD1 TRP A 25 12.811 3.955 -3.193 1.00 0.00 H new ATOM 0 HE1 TRP A 25 15.051 4.607 -2.076 1.00 0.00 H new ATOM 0 HE3 TRP A 25 12.443 1.026 0.975 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 16.435 3.932 0.282 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 14.269 1.083 2.626 1.00 0.00 H new ATOM 0 HH2 TRP A 25 16.235 2.523 2.284 1.00 0.00 H new ATOM 399 N LEU A 26 12.032 -1.059 -1.793 1.00 0.00 N ATOM 400 CA LEU A 26 12.999 -2.117 -1.502 1.00 0.00 C ATOM 401 C LEU A 26 13.198 -3.021 -2.719 1.00 0.00 C ATOM 402 O LEU A 26 14.293 -3.541 -2.941 1.00 0.00 O ATOM 403 CB LEU A 26 12.536 -2.949 -0.303 1.00 0.00 C ATOM 404 CG LEU A 26 12.625 -2.241 1.050 1.00 0.00 C ATOM 405 CD1 LEU A 26 12.159 -3.166 2.167 1.00 0.00 C ATOM 406 CD2 LEU A 26 14.047 -1.761 1.310 1.00 0.00 C ATOM 0 H LEU A 26 11.132 -1.168 -1.326 1.00 0.00 H new ATOM 0 HA LEU A 26 13.952 -1.647 -1.260 1.00 0.00 H new ATOM 0 HB2 LEU A 26 11.503 -3.254 -0.469 1.00 0.00 H new ATOM 0 HB3 LEU A 26 13.134 -3.859 -0.259 1.00 0.00 H new ATOM 0 HG LEU A 26 11.969 -1.371 1.028 1.00 0.00 H new ATOM 0 HD11 LEU A 26 12.229 -2.646 3.123 1.00 0.00 H new ATOM 0 HD12 LEU A 26 11.125 -3.460 1.988 1.00 0.00 H new ATOM 0 HD13 LEU A 26 12.790 -4.055 2.190 1.00 0.00 H new ATOM 0 HD21 LEU A 26 14.091 -1.260 2.277 1.00 0.00 H new ATOM 0 HD22 LEU A 26 14.724 -2.615 1.313 1.00 0.00 H new ATOM 0 HD23 LEU A 26 14.345 -1.064 0.526 1.00 0.00 H new ATOM 418 N LYS A 27 12.133 -3.196 -3.507 1.00 0.00 N ATOM 419 CA LYS A 27 12.184 -4.032 -4.706 1.00 0.00 C ATOM 420 C LYS A 27 13.096 -3.422 -5.775 1.00 0.00 C ATOM 421 O LYS A 27 13.795 -4.148 -6.483 1.00 0.00 O ATOM 422 CB LYS A 27 10.776 -4.229 -5.275 1.00 0.00 C ATOM 423 CG LYS A 27 10.126 -5.537 -4.852 1.00 0.00 C ATOM 424 CD LYS A 27 8.716 -5.667 -5.407 1.00 0.00 C ATOM 425 CE LYS A 27 7.666 -5.349 -4.352 1.00 0.00 C ATOM 426 NZ LYS A 27 6.693 -6.464 -4.179 1.00 0.00 N ATOM 0 H LYS A 27 11.224 -2.768 -3.334 1.00 0.00 H new ATOM 0 HA LYS A 27 12.597 -4.999 -4.419 1.00 0.00 H new ATOM 0 HB2 LYS A 27 10.145 -3.400 -4.956 1.00 0.00 H new ATOM 0 HB3 LYS A 27 10.825 -4.192 -6.363 1.00 0.00 H new ATOM 0 HG2 LYS A 27 10.732 -6.374 -5.198 1.00 0.00 H new ATOM 0 HG3 LYS A 27 10.096 -5.594 -3.764 1.00 0.00 H new ATOM 0 HD2 LYS A 27 8.595 -4.994 -6.256 1.00 0.00 H new ATOM 0 HD3 LYS A 27 8.563 -6.680 -5.779 1.00 0.00 H new ATOM 0 HE2 LYS A 27 8.158 -5.146 -3.401 1.00 0.00 H new ATOM 0 HE3 LYS A 27 7.132 -4.442 -4.634 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 5.996 -6.206 -3.452 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 6.205 -6.641 -5.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 7.199 -7.324 -3.884 1.00 0.00 H new ATOM 440 N ASN A 28 13.083 -2.089 -5.889 1.00 0.00 N ATOM 441 CA ASN A 28 13.912 -1.398 -6.879 1.00 0.00 C ATOM 442 C ASN A 28 15.385 -1.328 -6.451 1.00 0.00 C ATOM 443 O ASN A 28 16.240 -0.919 -7.240 1.00 0.00 O ATOM 444 CB ASN A 28 13.365 0.014 -7.156 1.00 0.00 C ATOM 445 CG ASN A 28 13.530 0.977 -5.990 1.00 0.00 C ATOM 446 OD1 ASN A 28 14.582 1.040 -5.356 1.00 0.00 O ATOM 447 ND2 ASN A 28 12.484 1.746 -5.708 1.00 0.00 N ATOM 0 H ASN A 28 12.511 -1.472 -5.312 1.00 0.00 H new ATOM 0 HA ASN A 28 13.867 -1.981 -7.799 1.00 0.00 H new ATOM 0 HB2 ASN A 28 13.872 0.425 -8.029 1.00 0.00 H new ATOM 0 HB3 ASN A 28 12.307 -0.059 -7.407 1.00 0.00 H new ATOM 0 HD21 ASN A 28 12.537 2.418 -4.942 1.00 0.00 H new ATOM 0 HD22 ASN A 28 11.628 1.664 -6.257 1.00 0.00 H new ATOM 454 N GLY A 29 15.681 -1.730 -5.210 1.00 0.00 N ATOM 455 CA GLY A 29 17.054 -1.698 -4.721 1.00 0.00 C ATOM 456 C GLY A 29 17.177 -1.150 -3.306 1.00 0.00 C ATOM 457 O GLY A 29 18.219 -1.319 -2.666 1.00 0.00 O ATOM 0 H GLY A 29 14.996 -2.076 -4.538 1.00 0.00 H new ATOM 0 HA2 GLY A 29 17.466 -2.707 -4.750 1.00 0.00 H new ATOM 0 HA3 GLY A 29 17.658 -1.088 -5.393 1.00 0.00 H new ATOM 461 N GLY A 30 16.123 -0.489 -2.813 1.00 0.00 N ATOM 462 CA GLY A 30 16.151 0.073 -1.474 1.00 0.00 C ATOM 463 C GLY A 30 17.151 1.209 -1.341 1.00 0.00 C ATOM 464 O GLY A 30 17.174 2.115 -2.177 1.00 0.00 O ATOM 0 H GLY A 30 15.252 -0.335 -3.322 1.00 0.00 H new ATOM 0 HA2 GLY A 30 15.157 0.436 -1.215 1.00 0.00 H new ATOM 0 HA3 GLY A 30 16.400 -0.711 -0.759 1.00 0.00 H new