USER MOD reduce.3.24.130724 H: found=0, std=0, add=104, rem=0, adj=1 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+ 135:sc= 0.798 (180deg=-0.673) USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=0.16) USER MOD ----------------------------------------------------------------- ATOM 262 N VAL A 19 3.385 1.634 3.614 1.00 0.00 N ATOM 263 CA VAL A 19 4.010 0.313 3.597 1.00 0.00 C ATOM 264 C VAL A 19 4.289 -0.133 2.161 1.00 0.00 C ATOM 265 O VAL A 19 5.377 -0.627 1.860 1.00 0.00 O ATOM 266 CB VAL A 19 3.125 -0.739 4.303 1.00 0.00 C ATOM 267 CG1 VAL A 19 3.766 -2.119 4.239 1.00 0.00 C ATOM 268 CG2 VAL A 19 2.862 -0.335 5.749 1.00 0.00 C ATOM 0 HA VAL A 19 4.952 0.392 4.139 1.00 0.00 H new ATOM 0 HB VAL A 19 2.170 -0.785 3.780 1.00 0.00 H new ATOM 0 HG11 VAL A 19 3.124 -2.842 4.743 1.00 0.00 H new ATOM 0 HG12 VAL A 19 3.895 -2.412 3.197 1.00 0.00 H new ATOM 0 HG13 VAL A 19 4.738 -2.092 4.731 1.00 0.00 H new ATOM 0 HG21 VAL A 19 2.237 -1.088 6.229 1.00 0.00 H new ATOM 0 HG22 VAL A 19 3.809 -0.255 6.283 1.00 0.00 H new ATOM 0 HG23 VAL A 19 2.351 0.628 5.771 1.00 0.00 H new ATOM 278 N ARG A 20 3.303 0.059 1.278 1.00 0.00 N ATOM 279 CA ARG A 20 3.444 -0.308 -0.132 1.00 0.00 C ATOM 280 C ARG A 20 4.597 0.459 -0.777 1.00 0.00 C ATOM 281 O ARG A 20 5.385 -0.113 -1.534 1.00 0.00 O ATOM 282 CB ARG A 20 2.144 -0.025 -0.890 1.00 0.00 C ATOM 283 CG ARG A 20 1.938 -0.912 -2.108 1.00 0.00 C ATOM 284 CD ARG A 20 0.638 -1.697 -2.014 1.00 0.00 C ATOM 285 NE ARG A 20 -0.537 -0.835 -2.161 1.00 0.00 N ATOM 286 CZ ARG A 20 -1.728 -1.089 -1.607 1.00 0.00 C ATOM 287 NH1 ARG A 20 -1.915 -2.182 -0.870 1.00 0.00 N ATOM 288 NH2 ARG A 20 -2.736 -0.244 -1.794 1.00 0.00 N ATOM 0 H ARG A 20 2.399 0.467 1.517 1.00 0.00 H new ATOM 0 HA ARG A 20 3.661 -1.375 -0.184 1.00 0.00 H new ATOM 0 HB2 ARG A 20 1.302 -0.156 -0.210 1.00 0.00 H new ATOM 0 HB3 ARG A 20 2.139 1.018 -1.207 1.00 0.00 H new ATOM 0 HG2 ARG A 20 1.929 -0.298 -3.009 1.00 0.00 H new ATOM 0 HG3 ARG A 20 2.776 -1.603 -2.202 1.00 0.00 H new ATOM 0 HD2 ARG A 20 0.622 -2.466 -2.787 1.00 0.00 H new ATOM 0 HD3 ARG A 20 0.593 -2.210 -1.053 1.00 0.00 H new ATOM 0 HE ARG A 20 -0.441 0.012 -2.721 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -1.146 -2.836 -0.723 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -2.827 -2.366 -0.452 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -2.600 0.595 -2.358 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -3.646 -0.434 -1.373 1.00 0.00 H new ATOM 302 N LEU A 21 4.694 1.756 -0.466 1.00 0.00 N ATOM 303 CA LEU A 21 5.759 2.599 -1.005 1.00 0.00 C ATOM 304 C LEU A 21 7.122 2.098 -0.535 1.00 0.00 C ATOM 305 O LEU A 21 8.059 1.991 -1.327 1.00 0.00 O ATOM 306 CB LEU A 21 5.559 4.055 -0.574 1.00 0.00 C ATOM 307 CG LEU A 21 4.363 4.767 -1.215 1.00 0.00 C ATOM 308 CD1 LEU A 21 3.728 5.741 -0.232 1.00 0.00 C ATOM 309 CD2 LEU A 21 4.793 5.488 -2.486 1.00 0.00 C ATOM 0 H LEU A 21 4.047 2.242 0.156 1.00 0.00 H new ATOM 0 HA LEU A 21 5.721 2.547 -2.093 1.00 0.00 H new ATOM 0 HB2 LEU A 21 5.440 4.083 0.509 1.00 0.00 H new ATOM 0 HB3 LEU A 21 6.464 4.615 -0.810 1.00 0.00 H new ATOM 0 HG LEU A 21 3.617 4.018 -1.480 1.00 0.00 H new ATOM 0 HD11 LEU A 21 2.881 6.236 -0.706 1.00 0.00 H new ATOM 0 HD12 LEU A 21 3.384 5.197 0.648 1.00 0.00 H new ATOM 0 HD13 LEU A 21 4.464 6.488 0.067 1.00 0.00 H new ATOM 0 HD21 LEU A 21 3.932 5.989 -2.929 1.00 0.00 H new ATOM 0 HD22 LEU A 21 5.558 6.226 -2.245 1.00 0.00 H new ATOM 0 HD23 LEU A 21 5.197 4.766 -3.195 1.00 0.00 H new ATOM 321 N PHE A 22 7.215 1.778 0.757 1.00 0.00 N ATOM 322 CA PHE A 22 8.450 1.265 1.342 1.00 0.00 C ATOM 323 C PHE A 22 8.826 -0.072 0.698 1.00 0.00 C ATOM 324 O PHE A 22 9.992 -0.310 0.381 1.00 0.00 O ATOM 325 CB PHE A 22 8.287 1.110 2.858 1.00 0.00 C ATOM 326 CG PHE A 22 9.404 0.355 3.521 1.00 0.00 C ATOM 327 CD1 PHE A 22 10.696 0.859 3.526 1.00 0.00 C ATOM 328 CD2 PHE A 22 9.159 -0.858 4.141 1.00 0.00 C ATOM 329 CE1 PHE A 22 11.721 0.166 4.138 1.00 0.00 C ATOM 330 CE2 PHE A 22 10.181 -1.556 4.756 1.00 0.00 C ATOM 331 CZ PHE A 22 11.464 -1.042 4.755 1.00 0.00 C ATOM 0 H PHE A 22 6.444 1.867 1.419 1.00 0.00 H new ATOM 0 HA PHE A 22 9.255 1.975 1.151 1.00 0.00 H new ATOM 0 HB2 PHE A 22 8.215 2.100 3.308 1.00 0.00 H new ATOM 0 HB3 PHE A 22 7.346 0.598 3.061 1.00 0.00 H new ATOM 0 HD1 PHE A 22 10.902 1.804 3.046 1.00 0.00 H new ATOM 0 HD2 PHE A 22 8.158 -1.264 4.144 1.00 0.00 H new ATOM 0 HE1 PHE A 22 12.723 0.568 4.134 1.00 0.00 H new ATOM 0 HE2 PHE A 22 9.977 -2.502 5.237 1.00 0.00 H new ATOM 0 HZ PHE A 22 12.264 -1.585 5.236 1.00 0.00 H new ATOM 341 N ILE A 23 7.822 -0.931 0.497 1.00 0.00 N ATOM 342 CA ILE A 23 8.029 -2.237 -0.127 1.00 0.00 C ATOM 343 C ILE A 23 8.553 -2.070 -1.552 1.00 0.00 C ATOM 344 O ILE A 23 9.513 -2.732 -1.949 1.00 0.00 O ATOM 345 CB ILE A 23 6.721 -3.064 -0.151 1.00 0.00 C ATOM 346 CG1 ILE A 23 6.329 -3.483 1.270 1.00 0.00 C ATOM 347 CG2 ILE A 23 6.864 -4.290 -1.044 1.00 0.00 C ATOM 348 CD1 ILE A 23 4.856 -3.794 1.422 1.00 0.00 C ATOM 0 H ILE A 23 6.855 -0.742 0.759 1.00 0.00 H new ATOM 0 HA ILE A 23 8.766 -2.773 0.471 1.00 0.00 H new ATOM 0 HB ILE A 23 5.931 -2.436 -0.563 1.00 0.00 H new ATOM 0 HG12 ILE A 23 6.909 -4.361 1.555 1.00 0.00 H new ATOM 0 HG13 ILE A 23 6.597 -2.685 1.963 1.00 0.00 H new ATOM 0 HG21 ILE A 23 5.930 -4.852 -1.042 1.00 0.00 H new ATOM 0 HG22 ILE A 23 7.095 -3.974 -2.061 1.00 0.00 H new ATOM 0 HG23 ILE A 23 7.669 -4.922 -0.668 1.00 0.00 H new ATOM 0 HD11 ILE A 23 4.650 -4.083 2.452 1.00 0.00 H new ATOM 0 HD12 ILE A 23 4.270 -2.911 1.169 1.00 0.00 H new ATOM 0 HD13 ILE A 23 4.586 -4.612 0.754 1.00 0.00 H new ATOM 360 N GLU A 24 7.924 -1.169 -2.311 1.00 0.00 N ATOM 361 CA GLU A 24 8.335 -0.901 -3.687 1.00 0.00 C ATOM 362 C GLU A 24 9.756 -0.343 -3.719 1.00 0.00 C ATOM 363 O GLU A 24 10.554 -0.701 -4.589 1.00 0.00 O ATOM 364 CB GLU A 24 7.369 0.083 -4.355 1.00 0.00 C ATOM 365 CG GLU A 24 7.516 0.156 -5.866 1.00 0.00 C ATOM 366 CD GLU A 24 7.324 -1.192 -6.541 1.00 0.00 C ATOM 367 OE1 GLU A 24 6.162 -1.556 -6.820 1.00 0.00 O ATOM 368 OE2 GLU A 24 8.337 -1.882 -6.789 1.00 0.00 O ATOM 0 H GLU A 24 7.129 -0.614 -1.994 1.00 0.00 H new ATOM 0 HA GLU A 24 8.314 -1.840 -4.240 1.00 0.00 H new ATOM 0 HB2 GLU A 24 6.346 -0.205 -4.112 1.00 0.00 H new ATOM 0 HB3 GLU A 24 7.529 1.076 -3.935 1.00 0.00 H new ATOM 0 HG2 GLU A 24 6.788 0.864 -6.264 1.00 0.00 H new ATOM 0 HG3 GLU A 24 8.505 0.543 -6.112 1.00 0.00 H new ATOM 375 N TRP A 25 10.067 0.524 -2.752 1.00 0.00 N ATOM 376 CA TRP A 25 11.392 1.126 -2.644 1.00 0.00 C ATOM 377 C TRP A 25 12.456 0.046 -2.441 1.00 0.00 C ATOM 378 O TRP A 25 13.524 0.096 -3.052 1.00 0.00 O ATOM 379 CB TRP A 25 11.418 2.127 -1.482 1.00 0.00 C ATOM 380 CG TRP A 25 12.775 2.696 -1.200 1.00 0.00 C ATOM 381 CD1 TRP A 25 13.460 3.603 -1.956 1.00 0.00 C ATOM 382 CD2 TRP A 25 13.611 2.396 -0.077 1.00 0.00 C ATOM 383 NE1 TRP A 25 14.672 3.884 -1.373 1.00 0.00 N ATOM 384 CE2 TRP A 25 14.788 3.156 -0.218 1.00 0.00 C ATOM 385 CE3 TRP A 25 13.480 1.559 1.035 1.00 0.00 C ATOM 386 CZ2 TRP A 25 15.824 3.104 0.711 1.00 0.00 C ATOM 387 CZ3 TRP A 25 14.511 1.507 1.955 1.00 0.00 C ATOM 388 CH2 TRP A 25 15.669 2.276 1.787 1.00 0.00 C ATOM 0 H TRP A 25 9.412 0.824 -2.030 1.00 0.00 H new ATOM 0 HA TRP A 25 11.614 1.655 -3.571 1.00 0.00 H new ATOM 0 HB2 TRP A 25 10.731 2.944 -1.704 1.00 0.00 H new ATOM 0 HB3 TRP A 25 11.047 1.635 -0.583 1.00 0.00 H new ATOM 0 HD1 TRP A 25 13.102 4.036 -2.878 1.00 0.00 H new ATOM 0 HE1 TRP A 25 15.371 4.529 -1.740 1.00 0.00 H new ATOM 0 HE3 TRP A 25 12.590 0.964 1.173 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 16.718 3.697 0.586 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 14.422 0.863 2.817 1.00 0.00 H new ATOM 0 HH2 TRP A 25 16.456 2.213 2.523 1.00 0.00 H new ATOM 399 N LEU A 26 12.146 -0.935 -1.586 1.00 0.00 N ATOM 400 CA LEU A 26 13.063 -2.039 -1.309 1.00 0.00 C ATOM 401 C LEU A 26 13.226 -2.930 -2.537 1.00 0.00 C ATOM 402 O LEU A 26 14.334 -3.363 -2.856 1.00 0.00 O ATOM 403 CB LEU A 26 12.559 -2.870 -0.127 1.00 0.00 C ATOM 404 CG LEU A 26 12.629 -2.179 1.237 1.00 0.00 C ATOM 405 CD1 LEU A 26 12.005 -3.057 2.310 1.00 0.00 C ATOM 406 CD2 LEU A 26 14.070 -1.838 1.590 1.00 0.00 C ATOM 0 H LEU A 26 11.265 -0.984 -1.075 1.00 0.00 H new ATOM 0 HA LEU A 26 14.034 -1.614 -1.055 1.00 0.00 H new ATOM 0 HB2 LEU A 26 11.524 -3.154 -0.319 1.00 0.00 H new ATOM 0 HB3 LEU A 26 13.139 -3.792 -0.079 1.00 0.00 H new ATOM 0 HG LEU A 26 12.063 -1.249 1.183 1.00 0.00 H new ATOM 0 HD11 LEU A 26 12.063 -2.551 3.274 1.00 0.00 H new ATOM 0 HD12 LEU A 26 10.961 -3.247 2.062 1.00 0.00 H new ATOM 0 HD13 LEU A 26 12.543 -4.003 2.364 1.00 0.00 H new ATOM 0 HD21 LEU A 26 14.100 -1.347 2.563 1.00 0.00 H new ATOM 0 HD22 LEU A 26 14.662 -2.753 1.626 1.00 0.00 H new ATOM 0 HD23 LEU A 26 14.481 -1.169 0.834 1.00 0.00 H new ATOM 418 N LYS A 27 12.111 -3.191 -3.228 1.00 0.00 N ATOM 419 CA LYS A 27 12.120 -4.021 -4.433 1.00 0.00 C ATOM 420 C LYS A 27 12.994 -3.394 -5.520 1.00 0.00 C ATOM 421 O LYS A 27 13.650 -4.103 -6.283 1.00 0.00 O ATOM 422 CB LYS A 27 10.693 -4.220 -4.955 1.00 0.00 C ATOM 423 CG LYS A 27 10.194 -5.654 -4.845 1.00 0.00 C ATOM 424 CD LYS A 27 9.235 -5.827 -3.677 1.00 0.00 C ATOM 425 CE LYS A 27 9.917 -6.478 -2.482 1.00 0.00 C ATOM 426 NZ LYS A 27 10.512 -5.472 -1.557 1.00 0.00 N ATOM 0 H LYS A 27 11.190 -2.837 -2.971 1.00 0.00 H new ATOM 0 HA LYS A 27 12.539 -4.993 -4.172 1.00 0.00 H new ATOM 0 HB2 LYS A 27 10.019 -3.567 -4.401 1.00 0.00 H new ATOM 0 HB3 LYS A 27 10.651 -3.909 -5.999 1.00 0.00 H new ATOM 0 HG2 LYS A 27 9.694 -5.938 -5.771 1.00 0.00 H new ATOM 0 HG3 LYS A 27 11.043 -6.326 -4.722 1.00 0.00 H new ATOM 0 HD2 LYS A 27 8.838 -4.855 -3.385 1.00 0.00 H new ATOM 0 HD3 LYS A 27 8.387 -6.437 -3.989 1.00 0.00 H new ATOM 0 HE2 LYS A 27 9.193 -7.085 -1.939 1.00 0.00 H new ATOM 0 HE3 LYS A 27 10.698 -7.152 -2.834 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 10.278 -5.722 -0.575 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 11.545 -5.461 -1.674 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 10.129 -4.530 -1.775 1.00 0.00 H new ATOM 440 N ASN A 28 13.002 -2.059 -5.573 1.00 0.00 N ATOM 441 CA ASN A 28 13.797 -1.325 -6.554 1.00 0.00 C ATOM 442 C ASN A 28 15.293 -1.386 -6.220 1.00 0.00 C ATOM 443 O ASN A 28 16.135 -1.121 -7.081 1.00 0.00 O ATOM 444 CB ASN A 28 13.339 0.134 -6.607 1.00 0.00 C ATOM 445 CG ASN A 28 13.376 0.708 -8.012 1.00 0.00 C ATOM 446 OD1 ASN A 28 14.444 0.857 -8.606 1.00 0.00 O ATOM 447 ND2 ASN A 28 12.206 1.033 -8.554 1.00 0.00 N ATOM 0 H ASN A 28 12.463 -1.465 -4.943 1.00 0.00 H new ATOM 0 HA ASN A 28 13.647 -1.793 -7.527 1.00 0.00 H new ATOM 0 HB2 ASN A 28 12.324 0.207 -6.216 1.00 0.00 H new ATOM 0 HB3 ASN A 28 13.975 0.734 -5.957 1.00 0.00 H new ATOM 0 HD21 ASN A 28 12.171 1.422 -9.496 1.00 0.00 H new ATOM 0 HD22 ASN A 28 11.344 0.893 -8.027 1.00 0.00 H new ATOM 454 N GLY A 29 15.617 -1.734 -4.971 1.00 0.00 N ATOM 455 CA GLY A 29 17.007 -1.819 -4.553 1.00 0.00 C ATOM 456 C GLY A 29 17.251 -1.263 -3.155 1.00 0.00 C ATOM 457 O GLY A 29 18.346 -1.425 -2.610 1.00 0.00 O ATOM 0 H GLY A 29 14.939 -1.958 -4.243 1.00 0.00 H new ATOM 0 HA2 GLY A 29 17.325 -2.861 -4.583 1.00 0.00 H new ATOM 0 HA3 GLY A 29 17.627 -1.276 -5.266 1.00 0.00 H new ATOM 461 N GLY A 30 16.241 -0.604 -2.571 1.00 0.00 N ATOM 462 CA GLY A 30 16.387 -0.040 -1.242 1.00 0.00 C ATOM 463 C GLY A 30 17.294 1.176 -1.230 1.00 0.00 C ATOM 464 O GLY A 30 17.152 2.062 -2.076 1.00 0.00 O ATOM 0 H GLY A 30 15.328 -0.455 -3.000 1.00 0.00 H new ATOM 0 HA2 GLY A 30 15.406 0.238 -0.858 1.00 0.00 H new ATOM 0 HA3 GLY A 30 16.790 -0.798 -0.570 1.00 0.00 H new