USER MOD reduce.3.24.130724 H: found=0, std=0, add=110, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 109 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 11 HIS :FLIP no HD1:sc= -0.392 F(o=-1.2,f=-0.39) USER MOD Single : A 17 HIS :FLIP no HD1:sc= -0.306 F(o=-0.85,f=-0.31) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= -0.397 X(o=-0.4,f=-0.22) USER MOD Single : A 22 ASN : amide:sc= -0.443 X(o=-0.44,f=-0.17) USER MOD ----------------------------------------------------------------- ATOM 119 N GLY A 8 54.479 12.115 -2.316 1.00 0.00 N ATOM 120 CA GLY A 8 54.102 12.393 -0.970 1.00 0.00 C ATOM 121 C GLY A 8 52.680 11.976 -0.671 1.00 0.00 C ATOM 122 O GLY A 8 51.748 12.776 -0.752 1.00 0.00 O ATOM 0 HA2 GLY A 8 54.780 11.875 -0.292 1.00 0.00 H new ATOM 0 HA3 GLY A 8 54.213 13.460 -0.778 1.00 0.00 H new ATOM 126 N ALA A 9 52.527 10.702 -0.328 1.00 0.00 N ATOM 127 CA ALA A 9 51.222 10.143 -0.014 1.00 0.00 C ATOM 128 C ALA A 9 50.257 10.353 -1.176 1.00 0.00 C ATOM 129 O ALA A 9 49.184 10.929 -1.006 1.00 0.00 O ATOM 130 CB ALA A 9 50.668 10.788 1.248 1.00 0.00 C ATOM 0 H ALA A 9 53.296 10.036 -0.261 1.00 0.00 H new ATOM 0 HA ALA A 9 51.334 9.072 0.154 1.00 0.00 H new ATOM 0 HB1 ALA A 9 49.690 10.363 1.475 1.00 0.00 H new ATOM 0 HB2 ALA A 9 51.347 10.601 2.080 1.00 0.00 H new ATOM 0 HB3 ALA A 9 50.569 11.863 1.094 1.00 0.00 H new ATOM 136 N ILE A 10 50.653 9.874 -2.355 1.00 0.00 N ATOM 137 CA ILE A 10 49.835 10.000 -3.565 1.00 0.00 C ATOM 138 C ILE A 10 49.902 11.442 -4.088 1.00 0.00 C ATOM 139 O ILE A 10 49.985 11.668 -5.295 1.00 0.00 O ATOM 140 CB ILE A 10 48.338 9.542 -3.300 1.00 0.00 C ATOM 141 CG1 ILE A 10 47.907 8.459 -4.324 1.00 0.00 C ATOM 142 CG2 ILE A 10 47.344 10.721 -3.385 1.00 0.00 C ATOM 143 CD1 ILE A 10 48.503 7.098 -3.939 1.00 0.00 C ATOM 0 H ILE A 10 51.540 9.392 -2.500 1.00 0.00 H new ATOM 0 HA ILE A 10 50.236 9.336 -4.331 1.00 0.00 H new ATOM 0 HB ILE A 10 48.313 9.136 -2.289 1.00 0.00 H new ATOM 0 HG12 ILE A 10 46.820 8.392 -4.357 1.00 0.00 H new ATOM 0 HG13 ILE A 10 48.239 8.740 -5.323 1.00 0.00 H new ATOM 0 HG21 ILE A 10 46.333 10.359 -3.197 1.00 0.00 H new ATOM 0 HG22 ILE A 10 47.605 11.472 -2.639 1.00 0.00 H new ATOM 0 HG23 ILE A 10 47.391 11.166 -4.379 1.00 0.00 H new ATOM 0 HD11 ILE A 10 48.193 6.347 -4.665 1.00 0.00 H new ATOM 0 HD12 ILE A 10 49.591 7.167 -3.930 1.00 0.00 H new ATOM 0 HD13 ILE A 10 48.149 6.813 -2.948 1.00 0.00 H new ATOM 155 N HIS A 11 49.872 12.403 -3.169 1.00 0.00 N ATOM 156 CA HIS A 11 49.932 13.815 -3.532 1.00 0.00 C ATOM 157 C HIS A 11 49.999 14.671 -2.270 1.00 0.00 C ATOM 158 O HIS A 11 50.324 15.857 -2.326 1.00 0.00 O ATOM 159 CB HIS A 11 48.696 14.204 -4.355 1.00 0.00 C ATOM 160 CG HIS A 11 48.730 15.676 -4.664 1.00 0.00 C ATOM 161 ND1 HIS A 11 48.276 16.770 -3.968 1.00 0.00 N flip ATOM 162 CD2 HIS A 11 49.293 16.175 -5.828 1.00 0.00 C flip ATOM 163 CE1 HIS A 11 48.551 17.929 -4.688 1.00 0.00 C flip ATOM 164 NE2 HIS A 11 49.164 17.514 -5.800 1.00 0.00 N flip ATOM 0 H HIS A 11 49.806 12.229 -2.166 1.00 0.00 H new ATOM 0 HA HIS A 11 50.825 13.986 -4.133 1.00 0.00 H new ATOM 0 HB2 HIS A 11 48.669 13.630 -5.281 1.00 0.00 H new ATOM 0 HB3 HIS A 11 47.789 13.960 -3.802 1.00 0.00 H new ATOM 0 HD2 HIS A 11 49.752 15.594 -6.615 1.00 0.00 H new ATOM 0 HE1 HIS A 11 48.319 18.946 -4.408 1.00 0.00 H new ATOM 0 HE2 HIS A 11 49.494 18.136 -6.538 1.00 0.00 H new ATOM 172 N GLY A 12 49.682 14.054 -1.132 1.00 0.00 N ATOM 173 CA GLY A 12 49.697 14.748 0.150 1.00 0.00 C ATOM 174 C GLY A 12 48.613 14.228 1.074 1.00 0.00 C ATOM 175 O GLY A 12 48.186 14.919 1.999 1.00 0.00 O ATOM 0 H GLY A 12 49.411 13.072 -1.075 1.00 0.00 H new ATOM 0 HA2 GLY A 12 50.671 14.622 0.622 1.00 0.00 H new ATOM 0 HA3 GLY A 12 49.557 15.817 -0.012 1.00 0.00 H new ATOM 179 N GLY A 13 48.165 13.003 0.817 1.00 0.00 N ATOM 180 CA GLY A 13 47.125 12.397 1.627 1.00 0.00 C ATOM 181 C GLY A 13 45.863 13.233 1.639 1.00 0.00 C ATOM 182 O GLY A 13 45.465 13.762 2.676 1.00 0.00 O ATOM 0 H GLY A 13 48.507 12.416 0.056 1.00 0.00 H new ATOM 0 HA2 GLY A 13 46.898 11.402 1.243 1.00 0.00 H new ATOM 0 HA3 GLY A 13 47.487 12.270 2.647 1.00 0.00 H new ATOM 186 N ARG A 14 45.230 13.341 0.479 1.00 0.00 N ATOM 187 CA ARG A 14 43.999 14.110 0.359 1.00 0.00 C ATOM 188 C ARG A 14 43.325 13.806 -0.974 1.00 0.00 C ATOM 189 O ARG A 14 42.106 13.648 -1.041 1.00 0.00 O ATOM 190 CB ARG A 14 44.298 15.614 0.486 1.00 0.00 C ATOM 191 CG ARG A 14 45.033 16.141 -0.773 1.00 0.00 C ATOM 192 CD ARG A 14 44.039 16.538 -1.903 1.00 0.00 C ATOM 193 NE ARG A 14 44.136 18.008 -2.141 1.00 0.00 N ATOM 194 CZ ARG A 14 43.634 18.530 -3.227 1.00 0.00 C ATOM 195 NH1 ARG A 14 42.392 18.296 -3.551 1.00 0.00 N ATOM 196 NH2 ARG A 14 44.376 19.287 -3.990 1.00 0.00 N ATOM 0 H ARG A 14 45.547 12.908 -0.389 1.00 0.00 H new ATOM 0 HA ARG A 14 43.321 13.826 1.164 1.00 0.00 H new ATOM 0 HB2 ARG A 14 43.367 16.163 0.625 1.00 0.00 H new ATOM 0 HB3 ARG A 14 44.909 15.794 1.371 1.00 0.00 H new ATOM 0 HG2 ARG A 14 45.640 17.005 -0.504 1.00 0.00 H new ATOM 0 HG3 ARG A 14 45.715 15.375 -1.142 1.00 0.00 H new ATOM 0 HD2 ARG A 14 44.271 15.992 -2.818 1.00 0.00 H new ATOM 0 HD3 ARG A 14 43.021 16.269 -1.621 1.00 0.00 H new ATOM 0 HE ARG A 14 44.595 18.606 -1.454 1.00 0.00 H new ATOM 0 HH11 ARG A 14 41.812 17.705 -2.955 1.00 0.00 H new ATOM 0 HH12 ARG A 14 42.001 18.704 -4.400 1.00 0.00 H new ATOM 0 HH21 ARG A 14 45.347 19.470 -3.737 1.00 0.00 H new ATOM 0 HH22 ARG A 14 43.984 19.695 -4.839 1.00 0.00 H new ATOM 210 N PHE A 15 44.126 13.716 -2.032 1.00 0.00 N ATOM 211 CA PHE A 15 43.587 13.418 -3.351 1.00 0.00 C ATOM 212 C PHE A 15 42.840 12.094 -3.307 1.00 0.00 C ATOM 213 O PHE A 15 43.421 11.036 -3.543 1.00 0.00 O ATOM 214 CB PHE A 15 44.719 13.341 -4.380 1.00 0.00 C ATOM 215 CG PHE A 15 44.144 13.016 -5.742 1.00 0.00 C ATOM 216 CD1 PHE A 15 44.329 11.733 -6.307 1.00 0.00 C ATOM 217 CD2 PHE A 15 43.419 13.999 -6.450 1.00 0.00 C ATOM 218 CE1 PHE A 15 43.790 11.436 -7.579 1.00 0.00 C ATOM 219 CE2 PHE A 15 42.880 13.701 -7.721 1.00 0.00 C ATOM 220 CZ PHE A 15 43.065 12.420 -8.286 1.00 0.00 C ATOM 0 H PHE A 15 45.138 13.844 -2.002 1.00 0.00 H new ATOM 0 HA PHE A 15 42.901 14.213 -3.643 1.00 0.00 H new ATOM 0 HB2 PHE A 15 45.256 14.289 -4.417 1.00 0.00 H new ATOM 0 HB3 PHE A 15 45.440 12.578 -4.087 1.00 0.00 H new ATOM 0 HD1 PHE A 15 44.883 10.980 -5.766 1.00 0.00 H new ATOM 0 HD2 PHE A 15 43.276 14.979 -6.020 1.00 0.00 H new ATOM 0 HE1 PHE A 15 43.933 10.456 -8.010 1.00 0.00 H new ATOM 0 HE2 PHE A 15 42.326 14.454 -8.262 1.00 0.00 H new ATOM 0 HZ PHE A 15 42.652 12.193 -9.258 1.00 0.00 H new ATOM 230 N ILE A 16 41.548 12.166 -2.982 1.00 0.00 N ATOM 231 CA ILE A 16 40.702 10.974 -2.878 1.00 0.00 C ATOM 232 C ILE A 16 41.471 9.801 -2.268 1.00 0.00 C ATOM 233 O ILE A 16 41.461 8.688 -2.796 1.00 0.00 O ATOM 234 CB ILE A 16 40.123 10.555 -4.251 1.00 0.00 C ATOM 235 CG1 ILE A 16 41.255 10.330 -5.274 1.00 0.00 C ATOM 236 CG2 ILE A 16 39.180 11.652 -4.768 1.00 0.00 C ATOM 237 CD1 ILE A 16 40.693 9.703 -6.557 1.00 0.00 C ATOM 0 H ILE A 16 41.062 13.041 -2.785 1.00 0.00 H new ATOM 0 HA ILE A 16 39.873 11.237 -2.221 1.00 0.00 H new ATOM 0 HB ILE A 16 39.573 9.622 -4.126 1.00 0.00 H new ATOM 0 HG12 ILE A 16 41.739 11.279 -5.506 1.00 0.00 H new ATOM 0 HG13 ILE A 16 42.018 9.679 -4.846 1.00 0.00 H new ATOM 0 HG21 ILE A 16 38.773 11.356 -5.735 1.00 0.00 H new ATOM 0 HG22 ILE A 16 38.364 11.794 -4.059 1.00 0.00 H new ATOM 0 HG23 ILE A 16 39.733 12.585 -4.877 1.00 0.00 H new ATOM 0 HD11 ILE A 16 41.502 9.549 -7.271 1.00 0.00 H new ATOM 0 HD12 ILE A 16 40.230 8.745 -6.321 1.00 0.00 H new ATOM 0 HD13 ILE A 16 39.947 10.369 -6.991 1.00 0.00 H new ATOM 249 N HIS A 17 42.132 10.062 -1.142 1.00 0.00 N ATOM 250 CA HIS A 17 42.907 9.028 -0.456 1.00 0.00 C ATOM 251 C HIS A 17 43.137 9.426 0.996 1.00 0.00 C ATOM 252 O HIS A 17 43.536 8.608 1.825 1.00 0.00 O ATOM 253 CB HIS A 17 44.254 8.830 -1.154 1.00 0.00 C ATOM 254 CG HIS A 17 45.003 7.709 -0.490 1.00 0.00 C ATOM 255 ND1 HIS A 17 45.890 7.692 0.559 1.00 0.00 N flip ATOM 256 CD2 HIS A 17 44.879 6.390 -0.901 1.00 0.00 C flip ATOM 257 CE1 HIS A 17 46.310 6.386 0.795 1.00 0.00 C flip ATOM 258 NE2 HIS A 17 45.670 5.643 -0.112 1.00 0.00 N flip ATOM 0 H HIS A 17 42.147 10.975 -0.687 1.00 0.00 H new ATOM 0 HA HIS A 17 42.348 8.093 -0.487 1.00 0.00 H new ATOM 0 HB2 HIS A 17 44.099 8.603 -2.209 1.00 0.00 H new ATOM 0 HB3 HIS A 17 44.838 9.749 -1.108 1.00 0.00 H new ATOM 0 HD2 HIS A 17 44.259 6.029 -1.708 1.00 0.00 H new ATOM 0 HE1 HIS A 17 47.004 6.046 1.549 1.00 0.00 H new ATOM 0 HE2 HIS A 17 45.770 4.631 -0.196 1.00 0.00 H new ATOM 266 N GLY A 18 42.863 10.692 1.290 1.00 0.00 N ATOM 267 CA GLY A 18 43.012 11.233 2.633 1.00 0.00 C ATOM 268 C GLY A 18 41.890 12.204 2.924 1.00 0.00 C ATOM 269 O GLY A 18 42.123 13.319 3.390 1.00 0.00 O ATOM 0 H GLY A 18 42.532 11.370 0.604 1.00 0.00 H new ATOM 0 HA2 GLY A 18 43.003 10.424 3.363 1.00 0.00 H new ATOM 0 HA3 GLY A 18 43.974 11.737 2.727 1.00 0.00 H new ATOM 273 N MET A 19 40.673 11.759 2.611 1.00 0.00 N ATOM 274 CA MET A 19 39.454 12.554 2.788 1.00 0.00 C ATOM 275 C MET A 19 38.269 11.710 2.398 1.00 0.00 C ATOM 276 O MET A 19 37.421 11.393 3.222 1.00 0.00 O ATOM 277 CB MET A 19 39.541 13.720 1.902 1.00 0.00 C ATOM 278 CG MET A 19 38.299 14.603 2.037 1.00 0.00 C ATOM 279 SD MET A 19 38.561 16.156 1.143 1.00 0.00 S ATOM 280 CE MET A 19 36.936 16.883 1.473 1.00 0.00 C ATOM 0 H MET A 19 40.502 10.831 2.225 1.00 0.00 H new ATOM 0 HA MET A 19 39.345 12.878 3.823 1.00 0.00 H new ATOM 0 HB2 MET A 19 40.432 14.300 2.144 1.00 0.00 H new ATOM 0 HB3 MET A 19 39.646 13.389 0.869 1.00 0.00 H new ATOM 0 HG2 MET A 19 37.427 14.085 1.639 1.00 0.00 H new ATOM 0 HG3 MET A 19 38.097 14.806 3.089 1.00 0.00 H new ATOM 0 HE1 MET A 19 36.875 17.865 1.005 1.00 0.00 H new ATOM 0 HE2 MET A 19 36.159 16.237 1.064 1.00 0.00 H new ATOM 0 HE3 MET A 19 36.795 16.985 2.549 1.00 0.00 H new ATOM 290 N ILE A 20 38.281 11.221 1.155 1.00 0.00 N ATOM 291 CA ILE A 20 37.252 10.275 0.768 1.00 0.00 C ATOM 292 C ILE A 20 37.557 9.053 1.628 1.00 0.00 C ATOM 293 O ILE A 20 36.780 8.106 1.742 1.00 0.00 O ATOM 294 CB ILE A 20 37.316 9.933 -0.743 1.00 0.00 C ATOM 295 CG1 ILE A 20 36.651 11.063 -1.552 1.00 0.00 C ATOM 296 CG2 ILE A 20 36.578 8.614 -1.022 1.00 0.00 C ATOM 297 CD1 ILE A 20 37.170 12.431 -1.090 1.00 0.00 C ATOM 0 H ILE A 20 38.963 11.456 0.433 1.00 0.00 H new ATOM 0 HA ILE A 20 36.246 10.666 0.920 1.00 0.00 H new ATOM 0 HB ILE A 20 38.360 9.828 -1.037 1.00 0.00 H new ATOM 0 HG12 ILE A 20 36.858 10.929 -2.614 1.00 0.00 H new ATOM 0 HG13 ILE A 20 35.569 11.018 -1.430 1.00 0.00 H new ATOM 0 HG21 ILE A 20 36.631 8.386 -2.087 1.00 0.00 H new ATOM 0 HG22 ILE A 20 37.045 7.809 -0.455 1.00 0.00 H new ATOM 0 HG23 ILE A 20 35.534 8.711 -0.723 1.00 0.00 H new ATOM 0 HD11 ILE A 20 36.690 13.218 -1.672 1.00 0.00 H new ATOM 0 HD12 ILE A 20 36.940 12.569 -0.034 1.00 0.00 H new ATOM 0 HD13 ILE A 20 38.249 12.479 -1.236 1.00 0.00 H new ATOM 309 N GLN A 21 38.726 9.177 2.279 1.00 0.00 N ATOM 310 CA GLN A 21 39.251 8.224 3.209 1.00 0.00 C ATOM 311 C GLN A 21 39.466 8.937 4.551 1.00 0.00 C ATOM 312 O GLN A 21 39.451 8.272 5.588 1.00 0.00 O ATOM 313 CB GLN A 21 40.583 7.668 2.691 1.00 0.00 C ATOM 314 CG GLN A 21 41.034 6.488 3.558 1.00 0.00 C ATOM 315 CD GLN A 21 40.114 5.289 3.320 1.00 0.00 C ATOM 316 OE1 GLN A 21 39.582 4.722 4.253 1.00 0.00 O ATOM 317 NE2 GLN A 21 39.903 4.877 2.100 1.00 0.00 N ATOM 0 H GLN A 21 39.337 9.983 2.151 1.00 0.00 H new ATOM 0 HA GLN A 21 38.556 7.393 3.331 1.00 0.00 H new ATOM 0 HB2 GLN A 21 40.474 7.347 1.655 1.00 0.00 H new ATOM 0 HB3 GLN A 21 41.342 8.450 2.704 1.00 0.00 H new ATOM 0 HG2 GLN A 21 42.063 6.221 3.319 1.00 0.00 H new ATOM 0 HG3 GLN A 21 41.014 6.770 4.611 1.00 0.00 H new ATOM 0 HE21 GLN A 21 40.350 5.353 1.316 1.00 0.00 H new ATOM 0 HE22 GLN A 21 39.291 4.079 1.930 1.00 0.00 H new ATOM 326 N ASN A 22 39.656 10.305 4.563 1.00 0.00 N ATOM 327 CA ASN A 22 39.855 11.004 5.865 1.00 0.00 C ATOM 328 C ASN A 22 38.712 11.976 6.170 1.00 0.00 C ATOM 329 O ASN A 22 38.890 12.931 6.927 1.00 0.00 O ATOM 330 CB ASN A 22 41.197 11.763 5.876 1.00 0.00 C ATOM 331 CG ASN A 22 41.658 11.999 7.321 1.00 0.00 C ATOM 332 OD1 ASN A 22 42.173 11.104 7.960 1.00 0.00 O ATOM 333 ND2 ASN A 22 41.492 13.176 7.861 1.00 0.00 N ATOM 0 H ASN A 22 39.674 10.903 3.737 1.00 0.00 H new ATOM 0 HA ASN A 22 39.866 10.238 6.641 1.00 0.00 H new ATOM 0 HB2 ASN A 22 41.951 11.192 5.334 1.00 0.00 H new ATOM 0 HB3 ASN A 22 41.088 12.717 5.360 1.00 0.00 H new ATOM 0 HD21 ASN A 22 41.795 13.344 8.820 1.00 0.00 H new ATOM 0 HD22 ASN A 22 41.059 13.927 7.324 1.00 0.00 H new