USER MOD reduce.3.24.130724 H: found=0, std=0, add=52, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 51 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 18 GLN : amide:sc= -0.809 K(o=-1.3,f=-3.5!) USER MOD Set 1.2: A 19 HIS :FLIP no HD1:sc= -0.498 F(o=-4.9,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 45 N PRO A 4 8.716 9.478 -6.464 1.00 0.00 N ATOM 46 CA PRO A 4 8.838 8.550 -7.576 1.00 0.00 C ATOM 47 C PRO A 4 8.424 7.138 -7.158 1.00 0.00 C ATOM 48 O PRO A 4 8.148 6.291 -8.007 1.00 0.00 O ATOM 49 CB PRO A 4 10.294 8.638 -8.005 1.00 0.00 C ATOM 50 CG PRO A 4 11.037 9.258 -6.832 1.00 0.00 C ATOM 51 CD PRO A 4 10.005 9.845 -5.883 1.00 0.00 C ATOM 0 HA PRO A 4 8.176 8.799 -8.406 1.00 0.00 H new ATOM 0 HB2 PRO A 4 10.692 7.651 -8.242 1.00 0.00 H new ATOM 0 HB3 PRO A 4 10.401 9.248 -8.902 1.00 0.00 H new ATOM 0 HG2 PRO A 4 11.640 8.507 -6.322 1.00 0.00 H new ATOM 0 HG3 PRO A 4 11.720 10.033 -7.180 1.00 0.00 H new ATOM 0 HD2 PRO A 4 10.116 9.440 -4.877 1.00 0.00 H new ATOM 0 HD3 PRO A 4 10.110 10.927 -5.804 1.00 0.00 H new ATOM 59 N PHE A 5 8.394 6.926 -5.851 1.00 0.00 N ATOM 60 CA PHE A 5 8.017 5.631 -5.310 1.00 0.00 C ATOM 61 C PHE A 5 6.908 5.774 -4.266 1.00 0.00 C ATOM 62 O PHE A 5 6.579 6.884 -3.852 1.00 0.00 O ATOM 63 CB PHE A 5 9.262 5.048 -4.639 1.00 0.00 C ATOM 64 CG PHE A 5 10.237 4.378 -5.609 1.00 0.00 C ATOM 65 CD1 PHE A 5 11.011 5.140 -6.429 1.00 0.00 C ATOM 66 CD2 PHE A 5 10.331 3.023 -5.652 1.00 0.00 C ATOM 67 CE1 PHE A 5 11.916 4.519 -7.329 1.00 0.00 C ATOM 68 CE2 PHE A 5 11.236 2.401 -6.552 1.00 0.00 C ATOM 69 CZ PHE A 5 12.009 3.163 -7.373 1.00 0.00 C ATOM 0 H PHE A 5 8.625 7.630 -5.150 1.00 0.00 H new ATOM 0 HA PHE A 5 7.646 4.988 -6.108 1.00 0.00 H new ATOM 0 HB2 PHE A 5 9.783 5.845 -4.109 1.00 0.00 H new ATOM 0 HB3 PHE A 5 8.951 4.319 -3.891 1.00 0.00 H new ATOM 0 HD1 PHE A 5 10.937 6.217 -6.395 1.00 0.00 H new ATOM 0 HD2 PHE A 5 9.717 2.419 -5.001 1.00 0.00 H new ATOM 0 HE1 PHE A 5 12.531 5.124 -7.979 1.00 0.00 H new ATOM 0 HE2 PHE A 5 11.311 1.324 -6.585 1.00 0.00 H new ATOM 0 HZ PHE A 5 12.696 2.691 -8.059 1.00 0.00 H new ATOM 257 N GLN A 18 0.279 -0.761 -2.469 1.00 0.00 N ATOM 258 CA GLN A 18 -0.289 -0.335 -1.202 1.00 0.00 C ATOM 259 C GLN A 18 0.756 0.418 -0.376 1.00 0.00 C ATOM 260 O GLN A 18 0.813 1.646 -0.411 1.00 0.00 O ATOM 261 CB GLN A 18 -0.848 -1.527 -0.423 1.00 0.00 C ATOM 262 CG GLN A 18 -1.455 -1.078 0.907 1.00 0.00 C ATOM 263 CD GLN A 18 -1.104 -2.058 2.028 1.00 0.00 C ATOM 264 OE1 GLN A 18 -0.325 -2.982 1.860 1.00 0.00 O ATOM 265 NE2 GLN A 18 -1.720 -1.806 3.180 1.00 0.00 N ATOM 0 HA GLN A 18 -1.117 0.343 -1.408 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -1.607 -2.033 -1.020 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -0.053 -2.250 -0.238 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -1.089 -0.083 1.161 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -2.538 -1.004 0.810 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -2.361 -1.016 3.254 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -1.552 -2.403 3.990 1.00 0.00 H new ATOM 274 N HIS A 19 1.557 -0.351 0.346 1.00 0.00 N ATOM 275 CA HIS A 19 2.598 0.227 1.179 1.00 0.00 C ATOM 276 C HIS A 19 3.802 0.601 0.312 1.00 0.00 C ATOM 277 O HIS A 19 3.857 1.700 -0.237 1.00 0.00 O ATOM 278 CB HIS A 19 2.965 -0.717 2.325 1.00 0.00 C ATOM 279 CG HIS A 19 2.112 -0.545 3.560 1.00 0.00 C ATOM 280 ND1 HIS A 19 0.781 -0.281 3.695 1.00 0.00 N flip ATOM 281 CD2 HIS A 19 2.623 -0.640 4.843 1.00 0.00 C flip ATOM 282 CE1 HIS A 19 0.493 -0.221 4.989 1.00 0.00 C flip ATOM 283 NE2 HIS A 19 1.634 -0.442 5.703 1.00 0.00 N flip ATOM 0 H HIS A 19 1.506 -1.369 0.372 1.00 0.00 H new ATOM 0 HA HIS A 19 2.229 1.142 1.643 1.00 0.00 H new ATOM 0 HB2 HIS A 19 2.878 -1.746 1.976 1.00 0.00 H new ATOM 0 HB3 HIS A 19 4.010 -0.558 2.592 1.00 0.00 H new ATOM 0 HD2 HIS A 19 3.653 -0.841 5.100 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -0.484 -0.029 5.408 1.00 0.00 H new ATOM 0 HE2 HIS A 19 1.712 -0.453 6.720 1.00 0.00 H new ATOM 291 N GLY A 20 4.734 -0.335 0.215 1.00 0.00 N ATOM 292 CA GLY A 20 5.934 -0.117 -0.577 1.00 0.00 C ATOM 293 C GLY A 20 6.766 -1.397 -0.673 1.00 0.00 C ATOM 294 O GLY A 20 7.146 -1.814 -1.767 1.00 0.00 O ATOM 0 H GLY A 20 4.683 -1.246 0.671 1.00 0.00 H new ATOM 0 HA2 GLY A 20 5.658 0.218 -1.577 1.00 0.00 H new ATOM 0 HA3 GLY A 20 6.531 0.677 -0.128 1.00 0.00 H new ATOM 298 N ARG A 21 7.025 -1.985 0.486 1.00 0.00 N ATOM 299 CA ARG A 21 7.807 -3.208 0.545 1.00 0.00 C ATOM 300 C ARG A 21 9.169 -3.002 -0.119 1.00 0.00 C ATOM 301 O ARG A 21 9.365 -2.037 -0.855 1.00 0.00 O ATOM 302 CB ARG A 21 7.079 -4.361 -0.149 1.00 0.00 C ATOM 303 CG ARG A 21 6.573 -5.384 0.871 1.00 0.00 C ATOM 304 CD ARG A 21 5.902 -6.568 0.173 1.00 0.00 C ATOM 305 NE ARG A 21 5.368 -7.513 1.180 1.00 0.00 N ATOM 306 CZ ARG A 21 6.086 -8.514 1.734 1.00 0.00 C ATOM 307 NH1 ARG A 21 7.375 -8.708 1.383 1.00 0.00 N ATOM 308 NH2 ARG A 21 5.508 -9.299 2.624 1.00 0.00 N ATOM 0 H ARG A 21 6.707 -1.637 1.391 1.00 0.00 H new ATOM 0 HA ARG A 21 7.947 -3.460 1.596 1.00 0.00 H new ATOM 0 HB2 ARG A 21 6.240 -3.971 -0.725 1.00 0.00 H new ATOM 0 HB3 ARG A 21 7.752 -4.848 -0.855 1.00 0.00 H new ATOM 0 HG2 ARG A 21 7.405 -5.739 1.478 1.00 0.00 H new ATOM 0 HG3 ARG A 21 5.864 -4.907 1.549 1.00 0.00 H new ATOM 0 HD2 ARG A 21 5.095 -6.213 -0.468 1.00 0.00 H new ATOM 0 HD3 ARG A 21 6.620 -7.076 -0.470 1.00 0.00 H new ATOM 0 HE ARG A 21 4.398 -7.401 1.474 1.00 0.00 H new ATOM 0 HH11 ARG A 21 7.814 -8.096 0.695 1.00 0.00 H new ATOM 0 HH12 ARG A 21 7.910 -9.466 1.806 1.00 0.00 H new ATOM 0 HH21 ARG A 21 4.534 -9.145 2.884 1.00 0.00 H new ATOM 0 HH22 ARG A 21 6.036 -10.060 3.052 1.00 0.00 H new ATOM 321 N ALA A 22 10.077 -3.924 0.166 1.00 0.00 N ATOM 322 CA ALA A 22 11.416 -3.855 -0.394 1.00 0.00 C ATOM 323 C ALA A 22 11.851 -5.253 -0.836 1.00 0.00 C ATOM 324 O ALA A 22 12.291 -5.441 -1.970 1.00 0.00 O ATOM 325 CB ALA A 22 12.370 -3.246 0.636 1.00 0.00 C ATOM 0 H ALA A 22 9.911 -4.723 0.778 1.00 0.00 H new ATOM 0 HA ALA A 22 11.432 -3.211 -1.273 1.00 0.00 H new ATOM 0 HB1 ALA A 22 13.374 -3.194 0.216 1.00 0.00 H new ATOM 0 HB2 ALA A 22 12.033 -2.242 0.895 1.00 0.00 H new ATOM 0 HB3 ALA A 22 12.383 -3.867 1.532 1.00 0.00 H new