USER MOD reduce.3.24.130724 H: found=0, std=0, add=67, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 43 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 Set 1.1: A 265 ASN : amide:sc=-0.00146 X(o=-1.7,f=-2) USER MOD Set 1.2: A 269 ASN : amide:sc= -1.7! C(o=-1.7!,f=-0.26!) USER MOD Single : A 270 HIS : no HD1:sc= -11.4! C(o=-11!,f=-7.3!) USER MOD ----------------------------------------------------------------- ATOM 227 N LEU A 263 -3.769 17.705 10.225 1.00 0.00 N ATOM 228 CA LEU A 263 -2.934 18.558 11.062 1.00 0.00 C ATOM 229 C LEU A 263 -1.987 17.703 11.895 1.00 0.00 C ATOM 230 O LEU A 263 -0.767 17.850 11.812 1.00 0.00 O ATOM 231 CB LEU A 263 -3.805 19.412 11.985 1.00 0.00 C ATOM 232 CG LEU A 263 -3.245 20.835 12.038 1.00 0.00 C ATOM 233 CD1 LEU A 263 -3.957 21.623 13.140 1.00 0.00 C ATOM 234 CD2 LEU A 263 -1.743 20.782 12.338 1.00 0.00 C ATOM 0 HA LEU A 263 -2.351 19.216 10.417 1.00 0.00 H new ATOM 0 HB2 LEU A 263 -4.833 19.427 11.622 1.00 0.00 H new ATOM 0 HB3 LEU A 263 -3.826 18.980 12.986 1.00 0.00 H new ATOM 0 HG LEU A 263 -3.407 21.325 11.078 1.00 0.00 H new ATOM 0 HD11 LEU A 263 -3.558 22.637 13.178 1.00 0.00 H new ATOM 0 HD12 LEU A 263 -5.025 21.661 12.928 1.00 0.00 H new ATOM 0 HD13 LEU A 263 -3.795 21.133 14.100 1.00 0.00 H new ATOM 0 HD21 LEU A 263 -1.344 21.795 12.376 1.00 0.00 H new ATOM 0 HD22 LEU A 263 -1.581 20.292 13.298 1.00 0.00 H new ATOM 0 HD23 LEU A 263 -1.235 20.221 11.554 1.00 0.00 H new ATOM 240 N VAL A 264 -2.556 16.802 12.691 1.00 0.00 N ATOM 241 CA VAL A 264 -1.747 15.923 13.525 1.00 0.00 C ATOM 242 C VAL A 264 -0.642 15.292 12.689 1.00 0.00 C ATOM 243 O VAL A 264 0.510 15.217 13.116 1.00 0.00 O ATOM 244 CB VAL A 264 -2.624 14.831 14.141 1.00 0.00 C ATOM 245 CG1 VAL A 264 -2.681 13.623 13.203 1.00 0.00 C ATOM 246 CG2 VAL A 264 -2.034 14.406 15.487 1.00 0.00 C ATOM 0 H VAL A 264 -3.563 16.663 12.775 1.00 0.00 H new ATOM 0 HA VAL A 264 -1.298 16.509 14.327 1.00 0.00 H new ATOM 0 HB VAL A 264 -3.632 15.218 14.289 1.00 0.00 H new ATOM 0 HG11 VAL A 264 -3.307 12.848 13.646 1.00 0.00 H new ATOM 0 HG12 VAL A 264 -3.102 13.926 12.245 1.00 0.00 H new ATOM 0 HG13 VAL A 264 -1.675 13.233 13.050 1.00 0.00 H new ATOM 0 HG21 VAL A 264 -2.657 13.628 15.928 1.00 0.00 H new ATOM 0 HG22 VAL A 264 -1.025 14.021 15.337 1.00 0.00 H new ATOM 0 HG23 VAL A 264 -1.999 15.265 16.156 1.00 0.00 H new ATOM 250 N ASN A 265 -1.004 14.851 11.488 1.00 0.00 N ATOM 251 CA ASN A 265 -0.036 14.242 10.588 1.00 0.00 C ATOM 252 C ASN A 265 1.035 15.261 10.222 1.00 0.00 C ATOM 253 O ASN A 265 2.197 14.911 10.020 1.00 0.00 O ATOM 254 CB ASN A 265 -0.735 13.745 9.322 1.00 0.00 C ATOM 255 CG ASN A 265 0.298 13.293 8.295 1.00 0.00 C ATOM 256 OD1 ASN A 265 1.222 12.551 8.626 1.00 0.00 O ATOM 257 ND2 ASN A 265 0.194 13.698 7.058 1.00 0.00 N ATOM 0 H ASN A 265 -1.954 14.904 11.119 1.00 0.00 H new ATOM 0 HA ASN A 265 0.430 13.393 11.089 1.00 0.00 H new ATOM 0 HB2 ASN A 265 -1.402 12.918 9.566 1.00 0.00 H new ATOM 0 HB3 ASN A 265 -1.352 14.539 8.903 1.00 0.00 H new ATOM 0 HD21 ASN A 265 0.879 13.399 6.364 1.00 0.00 H new ATOM 0 HD22 ASN A 265 -0.573 14.313 6.785 1.00 0.00 H new ATOM 264 N GLU A 266 0.632 16.528 10.151 1.00 0.00 N ATOM 265 CA GLU A 266 1.565 17.598 9.822 1.00 0.00 C ATOM 266 C GLU A 266 2.414 17.950 11.038 1.00 0.00 C ATOM 267 O GLU A 266 3.631 18.111 10.936 1.00 0.00 O ATOM 268 CB GLU A 266 0.810 18.843 9.357 1.00 0.00 C ATOM 269 CG GLU A 266 1.784 20.020 9.274 1.00 0.00 C ATOM 270 CD GLU A 266 1.076 21.246 8.706 1.00 0.00 C ATOM 271 OE1 GLU A 266 0.346 21.090 7.742 1.00 0.00 O ATOM 272 OE2 GLU A 266 1.274 22.323 9.243 1.00 0.00 O ATOM 0 H GLU A 266 -0.327 16.835 10.316 1.00 0.00 H new ATOM 0 HA GLU A 266 2.211 17.249 9.016 1.00 0.00 H new ATOM 0 HB2 GLU A 266 0.354 18.664 8.384 1.00 0.00 H new ATOM 0 HB3 GLU A 266 0.001 19.073 10.051 1.00 0.00 H new ATOM 0 HG2 GLU A 266 2.180 20.245 10.264 1.00 0.00 H new ATOM 0 HG3 GLU A 266 2.633 19.756 8.644 1.00 0.00 H new ATOM 279 N ILE A 267 1.762 18.069 12.191 1.00 0.00 N ATOM 280 CA ILE A 267 2.461 18.399 13.418 1.00 0.00 C ATOM 281 C ILE A 267 3.287 17.209 13.885 1.00 0.00 C ATOM 282 O ILE A 267 4.444 17.356 14.236 1.00 0.00 O ATOM 283 CB ILE A 267 1.456 18.819 14.502 1.00 0.00 C ATOM 284 CG1 ILE A 267 2.031 20.001 15.288 1.00 0.00 C ATOM 285 CG2 ILE A 267 1.184 17.656 15.463 1.00 0.00 C ATOM 286 CD1 ILE A 267 1.078 20.372 16.425 1.00 0.00 C ATOM 0 H ILE A 267 0.755 17.942 12.296 1.00 0.00 H new ATOM 0 HA ILE A 267 3.135 19.235 13.229 1.00 0.00 H new ATOM 0 HB ILE A 267 0.519 19.105 14.024 1.00 0.00 H new ATOM 0 HG12 ILE A 267 3.010 19.741 15.691 1.00 0.00 H new ATOM 0 HG13 ILE A 267 2.175 20.855 14.627 1.00 0.00 H new ATOM 0 HG21 ILE A 267 0.470 17.972 16.224 1.00 0.00 H new ATOM 0 HG22 ILE A 267 0.773 16.813 14.907 1.00 0.00 H new ATOM 0 HG23 ILE A 267 2.115 17.355 15.942 1.00 0.00 H new ATOM 0 HD11 ILE A 267 1.488 21.213 16.984 1.00 0.00 H new ATOM 0 HD12 ILE A 267 0.108 20.649 16.011 1.00 0.00 H new ATOM 0 HD13 ILE A 267 0.957 19.518 17.092 1.00 0.00 H new ATOM 292 N LEU A 268 2.693 16.027 13.887 1.00 0.00 N ATOM 293 CA LEU A 268 3.422 14.843 14.312 1.00 0.00 C ATOM 294 C LEU A 268 4.332 14.333 13.198 1.00 0.00 C ATOM 295 O LEU A 268 5.341 13.681 13.457 1.00 0.00 O ATOM 296 CB LEU A 268 2.458 13.745 14.749 1.00 0.00 C ATOM 297 CG LEU A 268 3.059 13.018 15.949 1.00 0.00 C ATOM 298 CD1 LEU A 268 4.438 12.483 15.567 1.00 0.00 C ATOM 299 CD2 LEU A 268 3.200 14.001 17.117 1.00 0.00 C ATOM 0 H LEU A 268 1.727 15.862 13.605 1.00 0.00 H new ATOM 0 HA LEU A 268 4.044 15.120 15.163 1.00 0.00 H new ATOM 0 HB2 LEU A 268 1.491 14.173 15.012 1.00 0.00 H new ATOM 0 HB3 LEU A 268 2.285 13.046 13.931 1.00 0.00 H new ATOM 0 HG LEU A 268 2.412 12.192 16.244 1.00 0.00 H new ATOM 0 HD11 LEU A 268 4.875 11.962 16.419 1.00 0.00 H new ATOM 0 HD12 LEU A 268 4.341 11.792 14.730 1.00 0.00 H new ATOM 0 HD13 LEU A 268 5.083 13.313 15.279 1.00 0.00 H new ATOM 0 HD21 LEU A 268 3.629 13.486 17.976 1.00 0.00 H new ATOM 0 HD22 LEU A 268 3.853 14.823 16.824 1.00 0.00 H new ATOM 0 HD23 LEU A 268 2.219 14.394 17.382 1.00 0.00 H new ATOM 305 N ASN A 269 3.955 14.636 11.962 1.00 0.00 N ATOM 306 CA ASN A 269 4.722 14.223 10.787 1.00 0.00 C ATOM 307 C ASN A 269 6.155 13.817 11.141 1.00 0.00 C ATOM 308 O ASN A 269 6.707 12.879 10.567 1.00 0.00 O ATOM 309 CB ASN A 269 4.772 15.386 9.795 1.00 0.00 C ATOM 310 CG ASN A 269 4.489 14.883 8.383 1.00 0.00 C ATOM 311 OD1 ASN A 269 3.500 14.185 8.159 1.00 0.00 O ATOM 312 ND2 ASN A 269 5.303 15.198 7.413 1.00 0.00 N ATOM 0 H ASN A 269 3.115 15.171 11.743 1.00 0.00 H new ATOM 0 HA ASN A 269 4.225 13.354 10.356 1.00 0.00 H new ATOM 0 HB2 ASN A 269 4.039 16.143 10.073 1.00 0.00 H new ATOM 0 HB3 ASN A 269 5.752 15.862 9.830 1.00 0.00 H new ATOM 0 HD21 ASN A 269 5.121 14.866 6.466 1.00 0.00 H new ATOM 0 HD22 ASN A 269 6.122 15.777 7.602 1.00 0.00 H new ATOM 319 N HIS A 270 6.754 14.551 12.067 1.00 0.00 N ATOM 320 CA HIS A 270 8.130 14.300 12.482 1.00 0.00 C ATOM 321 C HIS A 270 8.347 12.843 12.886 1.00 0.00 C ATOM 322 O HIS A 270 9.405 12.274 12.622 1.00 0.00 O ATOM 323 CB HIS A 270 8.487 15.224 13.648 1.00 0.00 C ATOM 324 CG HIS A 270 7.628 16.461 13.587 1.00 0.00 C ATOM 325 ND1 HIS A 270 7.387 17.249 14.699 1.00 0.00 N ATOM 326 CD2 HIS A 270 6.934 17.049 12.556 1.00 0.00 C ATOM 327 CE1 HIS A 270 6.578 18.254 14.313 1.00 0.00 C ATOM 328 NE2 HIS A 270 6.278 18.180 13.018 1.00 0.00 N ATOM 0 H HIS A 270 6.307 15.331 12.549 1.00 0.00 H new ATOM 0 HA HIS A 270 8.781 14.504 11.632 1.00 0.00 H new ATOM 0 HB2 HIS A 270 8.334 14.708 14.596 1.00 0.00 H new ATOM 0 HB3 HIS A 270 9.541 15.497 13.601 1.00 0.00 H new ATOM 0 HD2 HIS A 270 6.904 16.685 11.540 1.00 0.00 H new ATOM 0 HE1 HIS A 270 6.216 19.027 14.975 1.00 0.00 H new ATOM 0 HE2 HIS A 270 5.691 18.818 12.481 1.00 0.00 H new