USER MOD reduce.3.24.130724 H: found=0, std=0, add=52, rem=0, adj=0 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 Single : A 18 GLN : amide:sc=-0.00849 X(o=-0.0085,f=0.31) USER MOD Single : A 19 HIS : no HD1:sc= -0.0369 X(o=-0.037,f=0) USER MOD ----------------------------------------------------------------- ATOM 45 N PRO A 4 -5.874 4.510 -7.201 1.00 0.00 N ATOM 46 CA PRO A 4 -4.760 4.655 -8.124 1.00 0.00 C ATOM 47 C PRO A 4 -4.670 3.454 -9.067 1.00 0.00 C ATOM 48 O PRO A 4 -5.499 2.548 -9.005 1.00 0.00 O ATOM 49 CB PRO A 4 -3.534 4.810 -7.239 1.00 0.00 C ATOM 50 CG PRO A 4 -3.937 4.282 -5.872 1.00 0.00 C ATOM 51 CD PRO A 4 -5.451 4.155 -5.849 1.00 0.00 C ATOM 0 HA PRO A 4 -4.869 5.516 -8.784 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -2.689 4.250 -7.640 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -3.225 5.854 -7.179 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -3.470 3.315 -5.683 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -3.599 4.958 -5.087 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -5.759 3.142 -5.591 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -5.893 4.821 -5.108 1.00 0.00 H new ATOM 59 N PHE A 5 -3.655 3.486 -9.918 1.00 0.00 N ATOM 60 CA PHE A 5 -3.446 2.411 -10.873 1.00 0.00 C ATOM 61 C PHE A 5 -2.244 1.552 -10.476 1.00 0.00 C ATOM 62 O PHE A 5 -1.802 1.588 -9.329 1.00 0.00 O ATOM 63 CB PHE A 5 -3.166 3.064 -12.228 1.00 0.00 C ATOM 64 CG PHE A 5 -3.882 2.394 -13.402 1.00 0.00 C ATOM 65 CD1 PHE A 5 -5.229 2.523 -13.540 1.00 0.00 C ATOM 66 CD2 PHE A 5 -3.171 1.670 -14.308 1.00 0.00 C ATOM 67 CE1 PHE A 5 -5.894 1.901 -14.630 1.00 0.00 C ATOM 68 CE2 PHE A 5 -3.836 1.049 -15.398 1.00 0.00 C ATOM 69 CZ PHE A 5 -5.184 1.177 -15.535 1.00 0.00 C ATOM 0 H PHE A 5 -2.969 4.239 -9.966 1.00 0.00 H new ATOM 0 HA PHE A 5 -4.324 1.767 -10.906 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -3.465 4.111 -12.184 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -2.092 3.046 -12.413 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -5.793 3.098 -12.821 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -2.101 1.568 -14.198 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -6.964 2.003 -14.740 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -3.272 0.475 -16.118 1.00 0.00 H new ATOM 0 HZ PHE A 5 -5.690 0.703 -16.363 1.00 0.00 H new ATOM 257 N GLN A 18 -0.020 -0.096 -2.800 1.00 0.00 N ATOM 258 CA GLN A 18 0.058 -0.048 -1.350 1.00 0.00 C ATOM 259 C GLN A 18 1.487 0.275 -0.906 1.00 0.00 C ATOM 260 O GLN A 18 1.765 0.358 0.290 1.00 0.00 O ATOM 261 CB GLN A 18 -0.423 -1.362 -0.731 1.00 0.00 C ATOM 262 CG GLN A 18 -1.364 -1.101 0.446 1.00 0.00 C ATOM 263 CD GLN A 18 -0.758 -1.608 1.756 1.00 0.00 C ATOM 264 OE1 GLN A 18 0.157 -1.024 2.313 1.00 0.00 O ATOM 265 NE2 GLN A 18 -1.316 -2.724 2.215 1.00 0.00 N ATOM 0 HA GLN A 18 -0.601 0.745 -0.996 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -0.936 -1.958 -1.486 1.00 0.00 H new ATOM 0 HB3 GLN A 18 0.434 -1.945 -0.394 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -1.566 -0.033 0.524 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -2.320 -1.594 0.268 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -2.079 -3.162 1.699 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -0.981 -3.142 3.083 1.00 0.00 H new ATOM 274 N HIS A 19 2.354 0.451 -1.891 1.00 0.00 N ATOM 275 CA HIS A 19 3.746 0.764 -1.618 1.00 0.00 C ATOM 276 C HIS A 19 4.254 -0.117 -0.475 1.00 0.00 C ATOM 277 O HIS A 19 3.602 -1.089 -0.098 1.00 0.00 O ATOM 278 CB HIS A 19 3.922 2.258 -1.338 1.00 0.00 C ATOM 279 CG HIS A 19 3.794 3.131 -2.563 1.00 0.00 C ATOM 280 ND1 HIS A 19 4.461 4.337 -2.697 1.00 0.00 N ATOM 281 CD2 HIS A 19 3.071 2.962 -3.707 1.00 0.00 C ATOM 282 CE1 HIS A 19 4.146 4.861 -3.873 1.00 0.00 C ATOM 283 NE2 HIS A 19 3.284 4.007 -4.497 1.00 0.00 N ATOM 0 H HIS A 19 2.119 0.383 -2.881 1.00 0.00 H new ATOM 0 HA HIS A 19 4.352 0.545 -2.497 1.00 0.00 H new ATOM 0 HB2 HIS A 19 3.180 2.569 -0.603 1.00 0.00 H new ATOM 0 HB3 HIS A 19 4.902 2.420 -0.889 1.00 0.00 H new ATOM 0 HD2 HIS A 19 2.433 2.120 -3.932 1.00 0.00 H new ATOM 0 HE1 HIS A 19 4.508 5.799 -4.268 1.00 0.00 H new ATOM 0 HE2 HIS A 19 2.871 4.148 -5.419 1.00 0.00 H new ATOM 291 N GLY A 20 5.415 0.255 0.044 1.00 0.00 N ATOM 292 CA GLY A 20 6.020 -0.490 1.137 1.00 0.00 C ATOM 293 C GLY A 20 7.515 -0.701 0.895 1.00 0.00 C ATOM 294 O GLY A 20 8.257 -1.022 1.821 1.00 0.00 O ATOM 0 H GLY A 20 5.953 1.062 -0.271 1.00 0.00 H new ATOM 0 HA2 GLY A 20 5.872 0.047 2.074 1.00 0.00 H new ATOM 0 HA3 GLY A 20 5.525 -1.456 1.242 1.00 0.00 H new ATOM 298 N ARG A 21 7.913 -0.512 -0.354 1.00 0.00 N ATOM 299 CA ARG A 21 9.306 -0.679 -0.730 1.00 0.00 C ATOM 300 C ARG A 21 9.803 -2.067 -0.325 1.00 0.00 C ATOM 301 O ARG A 21 10.205 -2.278 0.818 1.00 0.00 O ATOM 302 CB ARG A 21 10.186 0.383 -0.067 1.00 0.00 C ATOM 303 CG ARG A 21 9.857 1.779 -0.601 1.00 0.00 C ATOM 304 CD ARG A 21 10.946 2.272 -1.556 1.00 0.00 C ATOM 305 NE ARG A 21 11.145 3.728 -1.388 1.00 0.00 N ATOM 306 CZ ARG A 21 11.954 4.477 -2.168 1.00 0.00 C ATOM 307 NH1 ARG A 21 12.647 3.910 -3.178 1.00 0.00 N ATOM 308 NH2 ARG A 21 12.056 5.770 -1.928 1.00 0.00 N ATOM 0 H ARG A 21 7.294 -0.244 -1.119 1.00 0.00 H new ATOM 0 HA ARG A 21 9.373 -0.567 -1.812 1.00 0.00 H new ATOM 0 HB2 ARG A 21 10.040 0.359 1.013 1.00 0.00 H new ATOM 0 HB3 ARG A 21 11.236 0.157 -0.252 1.00 0.00 H new ATOM 0 HG2 ARG A 21 8.898 1.758 -1.118 1.00 0.00 H new ATOM 0 HG3 ARG A 21 9.755 2.476 0.231 1.00 0.00 H new ATOM 0 HD2 ARG A 21 11.879 1.744 -1.360 1.00 0.00 H new ATOM 0 HD3 ARG A 21 10.665 2.051 -2.586 1.00 0.00 H new ATOM 0 HE ARG A 21 10.639 4.196 -0.636 1.00 0.00 H new ATOM 0 HH11 ARG A 21 12.562 2.909 -3.356 1.00 0.00 H new ATOM 0 HH12 ARG A 21 13.256 4.482 -3.763 1.00 0.00 H new ATOM 0 HH21 ARG A 21 11.528 6.190 -1.163 1.00 0.00 H new ATOM 0 HH22 ARG A 21 12.663 6.350 -2.508 1.00 0.00 H new ATOM 321 N ALA A 22 9.758 -2.981 -1.285 1.00 0.00 N ATOM 322 CA ALA A 22 10.199 -4.343 -1.041 1.00 0.00 C ATOM 323 C ALA A 22 9.383 -4.942 0.106 1.00 0.00 C ATOM 324 O ALA A 22 8.756 -4.212 0.873 1.00 0.00 O ATOM 325 CB ALA A 22 11.702 -4.351 -0.756 1.00 0.00 C ATOM 0 H ALA A 22 9.423 -2.804 -2.232 1.00 0.00 H new ATOM 0 HA ALA A 22 10.032 -4.963 -1.922 1.00 0.00 H new ATOM 0 HB1 ALA A 22 12.032 -5.374 -0.573 1.00 0.00 H new ATOM 0 HB2 ALA A 22 12.237 -3.945 -1.614 1.00 0.00 H new ATOM 0 HB3 ALA A 22 11.909 -3.740 0.123 1.00 0.00 H new