USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 125 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 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 186 N LEU A 12 -5.339 2.347 -0.376 1.00 0.00 N ATOM 187 CA LEU A 12 -4.871 1.023 -0.946 1.00 0.00 C ATOM 188 C LEU A 12 -5.556 -0.169 -0.269 1.00 0.00 C ATOM 189 O LEU A 12 -5.541 -0.303 0.945 1.00 0.00 O ATOM 190 CB LEU A 12 -3.331 0.854 -0.795 1.00 0.00 C ATOM 191 CG LEU A 12 -2.565 1.646 -1.862 1.00 0.00 C ATOM 192 CD1 LEU A 12 -2.948 3.121 -1.859 1.00 0.00 C ATOM 193 CD2 LEU A 12 -1.069 1.524 -1.591 1.00 0.00 C ATOM 0 HA LEU A 12 -5.141 1.038 -2.002 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -3.024 1.188 0.196 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -3.072 -0.202 -0.870 1.00 0.00 H new ATOM 0 HG LEU A 12 -2.821 1.232 -2.837 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -2.383 3.645 -2.629 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -4.015 3.220 -2.061 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -2.721 3.554 -0.885 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -0.516 2.084 -2.345 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -0.844 1.926 -0.603 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.776 0.475 -1.631 1.00 0.00 H new ATOM 205 N ASN A 13 -6.103 -1.073 -1.066 1.00 0.00 N ATOM 206 CA ASN A 13 -6.729 -2.313 -0.505 1.00 0.00 C ATOM 207 C ASN A 13 -5.555 -3.236 -0.120 1.00 0.00 C ATOM 208 O ASN A 13 -5.274 -3.416 1.050 1.00 0.00 O ATOM 209 CB ASN A 13 -7.647 -2.960 -1.570 1.00 0.00 C ATOM 210 CG ASN A 13 -7.961 -4.424 -1.222 1.00 0.00 C ATOM 211 OD1 ASN A 13 -8.668 -4.699 -0.276 1.00 0.00 O ATOM 212 ND2 ASN A 13 -7.456 -5.381 -1.956 1.00 0.00 N ATOM 0 H ASN A 13 -6.139 -0.998 -2.083 1.00 0.00 H new ATOM 0 HA ASN A 13 -7.355 -2.111 0.364 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -8.576 -2.394 -1.644 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -7.165 -2.911 -2.546 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -7.657 -6.356 -1.732 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -6.861 -5.153 -2.752 1.00 0.00 H new ATOM 219 N SER A 14 -4.836 -3.750 -1.117 1.00 0.00 N ATOM 220 CA SER A 14 -3.620 -4.607 -0.876 1.00 0.00 C ATOM 221 C SER A 14 -3.121 -5.159 -2.210 1.00 0.00 C ATOM 222 O SER A 14 -2.061 -4.786 -2.625 1.00 0.00 O ATOM 223 CB SER A 14 -3.898 -5.765 0.107 1.00 0.00 C ATOM 224 OG SER A 14 -2.697 -6.502 0.323 1.00 0.00 O ATOM 0 H SER A 14 -5.053 -3.603 -2.103 1.00 0.00 H new ATOM 0 HA SER A 14 -2.856 -3.979 -0.417 1.00 0.00 H new ATOM 0 HB2 SER A 14 -4.272 -5.372 1.053 1.00 0.00 H new ATOM 0 HB3 SER A 14 -4.672 -6.419 -0.294 1.00 0.00 H new ATOM 0 HG SER A 14 -2.872 -7.236 0.948 1.00 0.00 H new ATOM 230 N MET A 15 -3.878 -6.005 -2.908 1.00 0.00 N ATOM 231 CA MET A 15 -3.399 -6.504 -4.256 1.00 0.00 C ATOM 232 C MET A 15 -3.344 -5.314 -5.228 1.00 0.00 C ATOM 233 O MET A 15 -2.478 -5.274 -6.085 1.00 0.00 O ATOM 234 CB MET A 15 -4.318 -7.597 -4.810 1.00 0.00 C ATOM 235 CG MET A 15 -3.757 -8.975 -4.442 1.00 0.00 C ATOM 236 SD MET A 15 -4.606 -10.251 -5.406 1.00 0.00 S ATOM 237 CE MET A 15 -3.345 -10.458 -6.687 1.00 0.00 C ATOM 0 H MET A 15 -4.785 -6.362 -2.608 1.00 0.00 H new ATOM 0 HA MET A 15 -2.408 -6.943 -4.139 1.00 0.00 H new ATOM 0 HB2 MET A 15 -5.323 -7.482 -4.404 1.00 0.00 H new ATOM 0 HB3 MET A 15 -4.399 -7.504 -5.893 1.00 0.00 H new ATOM 0 HG2 MET A 15 -2.686 -9.008 -4.640 1.00 0.00 H new ATOM 0 HG3 MET A 15 -3.890 -9.161 -3.376 1.00 0.00 H new ATOM 0 HE1 MET A 15 -3.672 -11.214 -7.400 1.00 0.00 H new ATOM 0 HE2 MET A 15 -3.194 -9.511 -7.206 1.00 0.00 H new ATOM 0 HE3 MET A 15 -2.408 -10.773 -6.228 1.00 0.00 H new ATOM 247 N GLU A 16 -4.216 -4.307 -5.040 1.00 0.00 N ATOM 248 CA GLU A 16 -4.168 -3.055 -5.879 1.00 0.00 C ATOM 249 C GLU A 16 -2.729 -2.527 -5.845 1.00 0.00 C ATOM 250 O GLU A 16 -2.169 -2.128 -6.852 1.00 0.00 O ATOM 251 CB GLU A 16 -5.054 -1.959 -5.242 1.00 0.00 C ATOM 252 CG GLU A 16 -6.532 -2.170 -5.609 1.00 0.00 C ATOM 253 CD GLU A 16 -7.464 -1.455 -4.605 1.00 0.00 C ATOM 254 OE1 GLU A 16 -7.099 -0.401 -4.088 1.00 0.00 O ATOM 255 OE2 GLU A 16 -8.541 -1.975 -4.374 1.00 0.00 O ATOM 0 H GLU A 16 -4.954 -4.315 -4.336 1.00 0.00 H new ATOM 0 HA GLU A 16 -4.509 -3.282 -6.889 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -4.938 -1.975 -4.158 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -4.727 -0.977 -5.583 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -6.717 -1.792 -6.614 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -6.757 -3.236 -5.623 1.00 0.00 H new ATOM 262 N ARG A 17 -2.155 -2.519 -4.650 1.00 0.00 N ATOM 263 CA ARG A 17 -0.781 -2.019 -4.436 1.00 0.00 C ATOM 264 C ARG A 17 0.034 -3.066 -3.647 1.00 0.00 C ATOM 265 O ARG A 17 0.636 -2.773 -2.640 1.00 0.00 O ATOM 266 CB ARG A 17 -0.896 -0.732 -3.651 1.00 0.00 C ATOM 267 CG ARG A 17 -1.240 0.421 -4.604 1.00 0.00 C ATOM 268 CD ARG A 17 -2.752 0.406 -4.866 1.00 0.00 C ATOM 269 NE ARG A 17 -3.262 1.788 -5.116 1.00 0.00 N ATOM 270 CZ ARG A 17 -4.475 1.960 -5.572 1.00 0.00 C ATOM 271 NH1 ARG A 17 -4.693 1.957 -6.864 1.00 0.00 N ATOM 272 NH2 ARG A 17 -5.467 2.133 -4.734 1.00 0.00 N ATOM 0 H ARG A 17 -2.613 -2.853 -3.802 1.00 0.00 H new ATOM 0 HA ARG A 17 -0.270 -1.842 -5.383 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -1.667 -0.828 -2.886 1.00 0.00 H new ATOM 0 HB3 ARG A 17 0.041 -0.524 -3.135 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -0.941 1.374 -4.168 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -0.693 0.314 -5.541 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -2.970 -0.228 -5.726 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -3.269 -0.028 -4.010 1.00 0.00 H new ATOM 0 HE ARG A 17 -2.666 2.595 -4.931 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -3.917 1.821 -7.512 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -5.639 2.091 -7.222 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -5.292 2.133 -3.729 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -6.415 2.268 -5.086 1.00 0.00 H new ATOM 286 N VAL A 18 0.050 -4.294 -4.104 1.00 0.00 N ATOM 287 CA VAL A 18 0.831 -5.384 -3.382 1.00 0.00 C ATOM 288 C VAL A 18 2.331 -5.065 -3.461 1.00 0.00 C ATOM 289 O VAL A 18 3.073 -5.300 -2.519 1.00 0.00 O ATOM 290 CB VAL A 18 0.501 -6.776 -3.959 1.00 0.00 C ATOM 291 CG1 VAL A 18 0.670 -6.773 -5.473 1.00 0.00 C ATOM 292 CG2 VAL A 18 1.408 -7.852 -3.339 1.00 0.00 C ATOM 0 H VAL A 18 -0.439 -4.603 -4.944 1.00 0.00 H new ATOM 0 HA VAL A 18 0.539 -5.409 -2.332 1.00 0.00 H new ATOM 0 HB VAL A 18 -0.535 -7.008 -3.714 1.00 0.00 H new ATOM 0 HG11 VAL A 18 0.434 -7.761 -5.867 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -0.003 -6.037 -5.913 1.00 0.00 H new ATOM 0 HG13 VAL A 18 1.700 -6.519 -5.724 1.00 0.00 H new ATOM 0 HG21 VAL A 18 1.158 -8.826 -3.760 1.00 0.00 H new ATOM 0 HG22 VAL A 18 2.450 -7.619 -3.557 1.00 0.00 H new ATOM 0 HG23 VAL A 18 1.260 -7.875 -2.259 1.00 0.00 H new ATOM 302 N GLU A 19 2.738 -4.463 -4.550 1.00 0.00 N ATOM 303 CA GLU A 19 4.170 -4.009 -4.717 1.00 0.00 C ATOM 304 C GLU A 19 4.472 -2.982 -3.613 1.00 0.00 C ATOM 305 O GLU A 19 5.528 -3.003 -2.999 1.00 0.00 O ATOM 306 CB GLU A 19 4.373 -3.378 -6.106 1.00 0.00 C ATOM 307 CG GLU A 19 4.745 -4.465 -7.131 1.00 0.00 C ATOM 308 CD GLU A 19 3.568 -5.432 -7.351 1.00 0.00 C ATOM 309 OE1 GLU A 19 2.553 -5.002 -7.876 1.00 0.00 O ATOM 310 OE2 GLU A 19 3.704 -6.587 -6.983 1.00 0.00 O ATOM 0 H GLU A 19 2.136 -4.260 -5.348 1.00 0.00 H new ATOM 0 HA GLU A 19 4.847 -4.859 -4.636 1.00 0.00 H new ATOM 0 HB2 GLU A 19 3.462 -2.868 -6.419 1.00 0.00 H new ATOM 0 HB3 GLU A 19 5.160 -2.625 -6.061 1.00 0.00 H new ATOM 0 HG2 GLU A 19 5.022 -4.000 -8.077 1.00 0.00 H new ATOM 0 HG3 GLU A 19 5.616 -5.019 -6.781 1.00 0.00 H new ATOM 317 N TRP A 20 3.495 -2.146 -3.324 1.00 0.00 N ATOM 318 CA TRP A 20 3.593 -1.137 -2.214 1.00 0.00 C ATOM 319 C TRP A 20 3.738 -1.871 -0.891 1.00 0.00 C ATOM 320 O TRP A 20 4.502 -1.464 -0.034 1.00 0.00 O ATOM 321 CB TRP A 20 2.294 -0.287 -2.157 1.00 0.00 C ATOM 322 CG TRP A 20 2.123 0.409 -0.832 1.00 0.00 C ATOM 323 CD1 TRP A 20 2.883 1.408 -0.391 1.00 0.00 C ATOM 324 CD2 TRP A 20 1.142 0.164 0.220 1.00 0.00 C ATOM 325 NE1 TRP A 20 2.434 1.786 0.856 1.00 0.00 N ATOM 326 CE2 TRP A 20 1.361 1.067 1.265 1.00 0.00 C ATOM 327 CE3 TRP A 20 0.100 -0.731 0.358 1.00 0.00 C ATOM 328 CZ2 TRP A 20 0.569 1.089 2.411 1.00 0.00 C ATOM 329 CZ3 TRP A 20 -0.711 -0.728 1.505 1.00 0.00 C ATOM 330 CH2 TRP A 20 -0.478 0.187 2.530 1.00 0.00 C ATOM 0 H TRP A 20 2.608 -2.122 -3.828 1.00 0.00 H new ATOM 0 HA TRP A 20 4.452 -0.490 -2.394 1.00 0.00 H new ATOM 0 HB2 TRP A 20 2.313 0.455 -2.955 1.00 0.00 H new ATOM 0 HB3 TRP A 20 1.433 -0.930 -2.341 1.00 0.00 H new ATOM 0 HD1 TRP A 20 3.714 1.849 -0.922 1.00 0.00 H new ATOM 0 HE1 TRP A 20 2.863 2.527 1.411 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -0.095 -1.445 -0.429 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 0.768 1.801 3.198 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -1.519 -1.439 1.593 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -1.106 0.194 3.408 1.00 0.00 H new ATOM 341 N LEU A 21 2.966 -2.917 -0.720 1.00 0.00 N ATOM 342 CA LEU A 21 2.997 -3.668 0.574 1.00 0.00 C ATOM 343 C LEU A 21 4.383 -4.261 0.857 1.00 0.00 C ATOM 344 O LEU A 21 4.790 -4.364 2.000 1.00 0.00 O ATOM 345 CB LEU A 21 1.935 -4.782 0.631 1.00 0.00 C ATOM 346 CG LEU A 21 0.603 -4.254 1.218 1.00 0.00 C ATOM 347 CD1 LEU A 21 0.840 -3.175 2.310 1.00 0.00 C ATOM 348 CD2 LEU A 21 -0.207 -3.657 0.074 1.00 0.00 C ATOM 0 H LEU A 21 2.318 -3.282 -1.418 1.00 0.00 H new ATOM 0 HA LEU A 21 2.764 -2.936 1.348 1.00 0.00 H new ATOM 0 HB2 LEU A 21 1.763 -5.176 -0.371 1.00 0.00 H new ATOM 0 HB3 LEU A 21 2.302 -5.608 1.240 1.00 0.00 H new ATOM 0 HG LEU A 21 0.070 -5.079 1.691 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -0.120 -2.831 2.696 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.426 -3.603 3.123 1.00 0.00 H new ATOM 0 HD13 LEU A 21 1.380 -2.333 1.878 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -1.153 -3.276 0.458 1.00 0.00 H new ATOM 0 HD22 LEU A 21 0.354 -2.842 -0.382 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.402 -4.426 -0.674 1.00 0.00 H new ATOM 360 N ARG A 22 5.103 -4.616 -0.182 1.00 0.00 N ATOM 361 CA ARG A 22 6.493 -5.179 -0.033 1.00 0.00 C ATOM 362 C ARG A 22 7.387 -4.140 0.678 1.00 0.00 C ATOM 363 O ARG A 22 8.123 -4.473 1.593 1.00 0.00 O ATOM 364 CB ARG A 22 7.067 -5.486 -1.429 1.00 0.00 C ATOM 365 CG ARG A 22 7.762 -6.859 -1.438 1.00 0.00 C ATOM 366 CD ARG A 22 7.078 -7.798 -2.447 1.00 0.00 C ATOM 367 NE ARG A 22 7.049 -7.166 -3.810 1.00 0.00 N ATOM 368 CZ ARG A 22 6.044 -7.382 -4.627 1.00 0.00 C ATOM 369 NH1 ARG A 22 4.817 -7.118 -4.249 1.00 0.00 N ATOM 370 NH2 ARG A 22 6.273 -7.861 -5.824 1.00 0.00 N ATOM 0 H ARG A 22 4.783 -4.539 -1.147 1.00 0.00 H new ATOM 0 HA ARG A 22 6.461 -6.095 0.556 1.00 0.00 H new ATOM 0 HB2 ARG A 22 6.266 -5.473 -2.168 1.00 0.00 H new ATOM 0 HB3 ARG A 22 7.778 -4.711 -1.715 1.00 0.00 H new ATOM 0 HG2 ARG A 22 8.814 -6.740 -1.697 1.00 0.00 H new ATOM 0 HG3 ARG A 22 7.727 -7.298 -0.441 1.00 0.00 H new ATOM 0 HD2 ARG A 22 7.612 -8.747 -2.490 1.00 0.00 H new ATOM 0 HD3 ARG A 22 6.062 -8.018 -2.119 1.00 0.00 H new ATOM 0 HE ARG A 22 7.818 -6.563 -4.103 1.00 0.00 H new ATOM 0 HH11 ARG A 22 4.640 -6.743 -3.317 1.00 0.00 H new ATOM 0 HH12 ARG A 22 4.039 -7.287 -4.887 1.00 0.00 H new ATOM 0 HH21 ARG A 22 7.228 -8.064 -6.118 1.00 0.00 H new ATOM 0 HH22 ARG A 22 5.496 -8.031 -6.463 1.00 0.00 H new ATOM 384 N LYS A 23 7.296 -2.881 0.269 1.00 0.00 N ATOM 385 CA LYS A 23 8.103 -1.791 0.910 1.00 0.00 C ATOM 386 C LYS A 23 7.412 -1.301 2.202 1.00 0.00 C ATOM 387 O LYS A 23 8.086 -0.979 3.161 1.00 0.00 O ATOM 388 CB LYS A 23 8.249 -0.618 -0.074 1.00 0.00 C ATOM 389 CG LYS A 23 9.356 0.328 0.406 1.00 0.00 C ATOM 390 CD LYS A 23 9.606 1.408 -0.652 1.00 0.00 C ATOM 391 CE LYS A 23 10.831 2.248 -0.260 1.00 0.00 C ATOM 392 NZ LYS A 23 12.080 1.597 -0.764 1.00 0.00 N ATOM 0 H LYS A 23 6.689 -2.569 -0.489 1.00 0.00 H new ATOM 0 HA LYS A 23 9.088 -2.182 1.165 1.00 0.00 H new ATOM 0 HB2 LYS A 23 8.485 -0.994 -1.069 1.00 0.00 H new ATOM 0 HB3 LYS A 23 7.305 -0.078 -0.153 1.00 0.00 H new ATOM 0 HG2 LYS A 23 9.069 0.790 1.351 1.00 0.00 H new ATOM 0 HG3 LYS A 23 10.272 -0.233 0.591 1.00 0.00 H new ATOM 0 HD2 LYS A 23 9.767 0.945 -1.626 1.00 0.00 H new ATOM 0 HD3 LYS A 23 8.729 2.049 -0.745 1.00 0.00 H new ATOM 0 HE2 LYS A 23 10.742 3.252 -0.675 1.00 0.00 H new ATOM 0 HE3 LYS A 23 10.878 2.354 0.824 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 12.904 2.172 -0.495 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 12.169 0.648 -0.348 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 12.037 1.518 -1.800 1.00 0.00 H new ATOM 406 N LYS A 24 6.081 -1.237 2.231 1.00 0.00 N ATOM 407 CA LYS A 24 5.351 -0.760 3.462 1.00 0.00 C ATOM 408 C LYS A 24 5.587 -1.727 4.643 1.00 0.00 C ATOM 409 O LYS A 24 5.753 -1.282 5.767 1.00 0.00 O ATOM 410 CB LYS A 24 3.840 -0.623 3.173 1.00 0.00 C ATOM 411 CG LYS A 24 3.159 0.162 4.311 1.00 0.00 C ATOM 412 CD LYS A 24 3.458 1.667 4.177 1.00 0.00 C ATOM 413 CE LYS A 24 4.715 2.032 4.980 1.00 0.00 C ATOM 414 NZ LYS A 24 4.541 3.365 5.629 1.00 0.00 N ATOM 0 H LYS A 24 5.477 -1.496 1.451 1.00 0.00 H new ATOM 0 HA LYS A 24 5.743 0.220 3.736 1.00 0.00 H new ATOM 0 HB2 LYS A 24 3.687 -0.110 2.223 1.00 0.00 H new ATOM 0 HB3 LYS A 24 3.388 -1.610 3.079 1.00 0.00 H new ATOM 0 HG2 LYS A 24 2.082 -0.005 4.284 1.00 0.00 H new ATOM 0 HG3 LYS A 24 3.514 -0.202 5.275 1.00 0.00 H new ATOM 0 HD2 LYS A 24 3.601 1.925 3.128 1.00 0.00 H new ATOM 0 HD3 LYS A 24 2.608 2.247 4.535 1.00 0.00 H new ATOM 0 HE2 LYS A 24 4.905 1.272 5.738 1.00 0.00 H new ATOM 0 HE3 LYS A 24 5.584 2.050 4.322 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 5.397 3.602 6.170 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 4.381 4.088 4.899 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 3.723 3.334 6.271 1.00 0.00 H new