USER MOD reduce.3.24.130724 H: found=0, std=0, add=110, rem=0, adj=0 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 : no HD1:sc= -0.243 X(o=-0.24,f=-0.16) USER MOD Single : A 17 HIS : no HD1:sc= -0.729 K(o=-0.73,f=-1.3) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= -2.21! C(o=-2.2!,f=-2!) USER MOD Single : A 22 ASN : amide:sc= -1.99 K(o=-2,f=-5.5!) USER MOD ----------------------------------------------------------------- ATOM 119 N GLY A 8 54.540 12.107 -2.236 1.00 0.00 N ATOM 120 CA GLY A 8 54.027 12.378 -0.936 1.00 0.00 C ATOM 121 C GLY A 8 52.569 11.998 -0.796 1.00 0.00 C ATOM 122 O GLY A 8 51.675 12.831 -0.931 1.00 0.00 O ATOM 0 HA2 GLY A 8 54.614 11.833 -0.197 1.00 0.00 H new ATOM 0 HA3 GLY A 8 54.145 13.439 -0.717 1.00 0.00 H new ATOM 126 N ALA A 9 52.345 10.718 -0.520 1.00 0.00 N ATOM 127 CA ALA A 9 50.999 10.194 -0.354 1.00 0.00 C ATOM 128 C ALA A 9 50.147 10.498 -1.582 1.00 0.00 C ATOM 129 O ALA A 9 49.015 10.963 -1.462 1.00 0.00 O ATOM 130 CB ALA A 9 50.359 10.796 0.887 1.00 0.00 C ATOM 0 H ALA A 9 53.083 10.023 -0.407 1.00 0.00 H new ATOM 0 HA ALA A 9 51.060 9.112 -0.237 1.00 0.00 H new ATOM 0 HB1 ALA A 9 49.351 10.399 1.005 1.00 0.00 H new ATOM 0 HB2 ALA A 9 50.955 10.541 1.764 1.00 0.00 H new ATOM 0 HB3 ALA A 9 50.312 11.880 0.783 1.00 0.00 H new ATOM 136 N ILE A 10 50.704 10.224 -2.761 1.00 0.00 N ATOM 137 CA ILE A 10 50.007 10.461 -4.029 1.00 0.00 C ATOM 138 C ILE A 10 49.979 11.965 -4.338 1.00 0.00 C ATOM 139 O ILE A 10 50.128 12.371 -5.490 1.00 0.00 O ATOM 140 CB ILE A 10 48.548 9.844 -4.010 1.00 0.00 C ATOM 141 CG1 ILE A 10 48.350 8.871 -5.198 1.00 0.00 C ATOM 142 CG2 ILE A 10 47.441 10.923 -4.050 1.00 0.00 C ATOM 143 CD1 ILE A 10 48.363 9.622 -6.546 1.00 0.00 C ATOM 0 H ILE A 10 51.641 9.835 -2.867 1.00 0.00 H new ATOM 0 HA ILE A 10 50.554 9.956 -4.825 1.00 0.00 H new ATOM 0 HB ILE A 10 48.457 9.306 -3.066 1.00 0.00 H new ATOM 0 HG12 ILE A 10 49.139 8.119 -5.191 1.00 0.00 H new ATOM 0 HG13 ILE A 10 47.404 8.341 -5.083 1.00 0.00 H new ATOM 0 HG21 ILE A 10 46.463 10.442 -4.035 1.00 0.00 H new ATOM 0 HG22 ILE A 10 47.538 11.576 -3.182 1.00 0.00 H new ATOM 0 HG23 ILE A 10 47.541 11.513 -4.961 1.00 0.00 H new ATOM 0 HD11 ILE A 10 48.222 8.911 -7.360 1.00 0.00 H new ATOM 0 HD12 ILE A 10 47.557 10.356 -6.561 1.00 0.00 H new ATOM 0 HD13 ILE A 10 49.319 10.130 -6.670 1.00 0.00 H new ATOM 155 N HIS A 11 49.787 12.776 -3.304 1.00 0.00 N ATOM 156 CA HIS A 11 49.738 14.223 -3.474 1.00 0.00 C ATOM 157 C HIS A 11 49.708 14.911 -2.113 1.00 0.00 C ATOM 158 O HIS A 11 49.926 16.118 -2.010 1.00 0.00 O ATOM 159 CB HIS A 11 48.491 14.613 -4.271 1.00 0.00 C ATOM 160 CG HIS A 11 48.519 16.088 -4.563 1.00 0.00 C ATOM 161 ND1 HIS A 11 49.270 16.622 -5.598 1.00 0.00 N ATOM 162 CD2 HIS A 11 47.891 17.153 -3.965 1.00 0.00 C ATOM 163 CE1 HIS A 11 49.077 17.953 -5.594 1.00 0.00 C ATOM 164 NE2 HIS A 11 48.246 18.331 -4.619 1.00 0.00 N ATOM 0 H HIS A 11 49.663 12.458 -2.343 1.00 0.00 H new ATOM 0 HA HIS A 11 50.628 14.542 -4.017 1.00 0.00 H new ATOM 0 HB2 HIS A 11 48.451 14.048 -5.203 1.00 0.00 H new ATOM 0 HB3 HIS A 11 47.593 14.361 -3.707 1.00 0.00 H new ATOM 0 HD2 HIS A 11 47.224 17.087 -3.118 1.00 0.00 H new ATOM 0 HE1 HIS A 11 49.538 18.634 -6.294 1.00 0.00 H new ATOM 0 HE2 HIS A 11 47.938 19.278 -4.400 1.00 0.00 H new ATOM 172 N GLY A 12 49.431 14.128 -1.071 1.00 0.00 N ATOM 173 CA GLY A 12 49.365 14.647 0.290 1.00 0.00 C ATOM 174 C GLY A 12 48.273 13.964 1.089 1.00 0.00 C ATOM 175 O GLY A 12 47.944 14.384 2.197 1.00 0.00 O ATOM 0 H GLY A 12 49.248 13.127 -1.147 1.00 0.00 H new ATOM 0 HA2 GLY A 12 50.325 14.500 0.784 1.00 0.00 H new ATOM 0 HA3 GLY A 12 49.181 15.721 0.263 1.00 0.00 H new ATOM 179 N GLY A 13 47.709 12.904 0.515 1.00 0.00 N ATOM 180 CA GLY A 13 46.649 12.163 1.174 1.00 0.00 C ATOM 181 C GLY A 13 45.318 12.880 1.080 1.00 0.00 C ATOM 182 O GLY A 13 44.824 13.424 2.066 1.00 0.00 O ATOM 0 H GLY A 13 47.971 12.544 -0.403 1.00 0.00 H new ATOM 0 HA2 GLY A 13 46.562 11.175 0.723 1.00 0.00 H new ATOM 0 HA3 GLY A 13 46.908 12.013 2.222 1.00 0.00 H new ATOM 186 N ARG A 14 44.739 12.877 -0.115 1.00 0.00 N ATOM 187 CA ARG A 14 43.455 13.533 -0.332 1.00 0.00 C ATOM 188 C ARG A 14 42.876 13.124 -1.682 1.00 0.00 C ATOM 189 O ARG A 14 41.668 12.967 -1.826 1.00 0.00 O ATOM 190 CB ARG A 14 43.634 15.056 -0.274 1.00 0.00 C ATOM 191 CG ARG A 14 42.272 15.770 -0.386 1.00 0.00 C ATOM 192 CD ARG A 14 41.373 15.428 0.817 1.00 0.00 C ATOM 193 NE ARG A 14 40.409 16.542 1.039 1.00 0.00 N ATOM 194 CZ ARG A 14 39.526 16.458 1.996 1.00 0.00 C ATOM 195 NH1 ARG A 14 39.917 16.331 3.234 1.00 0.00 N ATOM 196 NH2 ARG A 14 38.252 16.503 1.715 1.00 0.00 N ATOM 0 H ARG A 14 45.134 12.431 -0.943 1.00 0.00 H new ATOM 0 HA ARG A 14 42.763 13.225 0.452 1.00 0.00 H new ATOM 0 HB2 ARG A 14 44.120 15.335 0.661 1.00 0.00 H new ATOM 0 HB3 ARG A 14 44.288 15.381 -1.083 1.00 0.00 H new ATOM 0 HG2 ARG A 14 42.425 16.848 -0.436 1.00 0.00 H new ATOM 0 HG3 ARG A 14 41.777 15.475 -1.311 1.00 0.00 H new ATOM 0 HD2 ARG A 14 40.836 14.498 0.632 1.00 0.00 H new ATOM 0 HD3 ARG A 14 41.981 15.274 1.709 1.00 0.00 H new ATOM 0 HE ARG A 14 40.439 17.370 0.443 1.00 0.00 H new ATOM 0 HH11 ARG A 14 40.913 16.297 3.454 1.00 0.00 H new ATOM 0 HH12 ARG A 14 39.227 16.265 3.983 1.00 0.00 H new ATOM 0 HH21 ARG A 14 37.946 16.604 0.747 1.00 0.00 H new ATOM 0 HH22 ARG A 14 37.562 16.437 2.463 1.00 0.00 H new ATOM 210 N PHE A 15 43.750 12.943 -2.665 1.00 0.00 N ATOM 211 CA PHE A 15 43.318 12.540 -4.003 1.00 0.00 C ATOM 212 C PHE A 15 43.082 11.037 -4.030 1.00 0.00 C ATOM 213 O PHE A 15 44.002 10.260 -4.288 1.00 0.00 O ATOM 214 CB PHE A 15 44.387 12.913 -5.033 1.00 0.00 C ATOM 215 CG PHE A 15 43.846 12.701 -6.427 1.00 0.00 C ATOM 216 CD1 PHE A 15 44.047 11.466 -7.084 1.00 0.00 C ATOM 217 CD2 PHE A 15 43.139 13.737 -7.075 1.00 0.00 C ATOM 218 CE1 PHE A 15 43.541 11.269 -8.387 1.00 0.00 C ATOM 219 CE2 PHE A 15 42.634 13.540 -8.378 1.00 0.00 C ATOM 220 CZ PHE A 15 42.834 12.306 -9.035 1.00 0.00 C ATOM 0 H PHE A 15 44.757 13.067 -2.565 1.00 0.00 H new ATOM 0 HA PHE A 15 42.391 13.058 -4.251 1.00 0.00 H new ATOM 0 HB2 PHE A 15 44.685 13.953 -4.902 1.00 0.00 H new ATOM 0 HB3 PHE A 15 45.279 12.305 -4.882 1.00 0.00 H new ATOM 0 HD1 PHE A 15 44.588 10.673 -6.589 1.00 0.00 H new ATOM 0 HD2 PHE A 15 42.985 14.681 -6.573 1.00 0.00 H new ATOM 0 HE1 PHE A 15 43.695 10.325 -8.889 1.00 0.00 H new ATOM 0 HE2 PHE A 15 42.094 14.334 -8.873 1.00 0.00 H new ATOM 0 HZ PHE A 15 42.447 12.155 -10.032 1.00 0.00 H new ATOM 230 N ILE A 16 41.852 10.628 -3.735 1.00 0.00 N ATOM 231 CA ILE A 16 41.523 9.208 -3.700 1.00 0.00 C ATOM 232 C ILE A 16 42.506 8.494 -2.779 1.00 0.00 C ATOM 233 O ILE A 16 43.178 7.541 -3.172 1.00 0.00 O ATOM 234 CB ILE A 16 41.585 8.576 -5.104 1.00 0.00 C ATOM 235 CG1 ILE A 16 40.889 9.505 -6.109 1.00 0.00 C ATOM 236 CG2 ILE A 16 40.888 7.210 -5.091 1.00 0.00 C ATOM 237 CD1 ILE A 16 40.922 8.885 -7.511 1.00 0.00 C ATOM 0 H ILE A 16 41.075 11.252 -3.519 1.00 0.00 H new ATOM 0 HA ILE A 16 40.504 9.101 -3.329 1.00 0.00 H new ATOM 0 HB ILE A 16 42.626 8.439 -5.395 1.00 0.00 H new ATOM 0 HG12 ILE A 16 39.857 9.676 -5.803 1.00 0.00 H new ATOM 0 HG13 ILE A 16 41.383 10.476 -6.121 1.00 0.00 H new ATOM 0 HG21 ILE A 16 40.935 6.768 -6.086 1.00 0.00 H new ATOM 0 HG22 ILE A 16 41.387 6.553 -4.378 1.00 0.00 H new ATOM 0 HG23 ILE A 16 39.845 7.336 -4.799 1.00 0.00 H new ATOM 0 HD11 ILE A 16 40.426 9.552 -8.216 1.00 0.00 H new ATOM 0 HD12 ILE A 16 41.957 8.737 -7.819 1.00 0.00 H new ATOM 0 HD13 ILE A 16 40.407 7.925 -7.496 1.00 0.00 H new ATOM 249 N HIS A 17 42.569 8.982 -1.545 1.00 0.00 N ATOM 250 CA HIS A 17 43.454 8.428 -0.517 1.00 0.00 C ATOM 251 C HIS A 17 42.647 8.235 0.749 1.00 0.00 C ATOM 252 O HIS A 17 42.398 7.106 1.170 1.00 0.00 O ATOM 253 CB HIS A 17 44.621 9.379 -0.247 1.00 0.00 C ATOM 254 CG HIS A 17 45.559 8.746 0.744 1.00 0.00 C ATOM 255 ND1 HIS A 17 45.367 8.850 2.113 1.00 0.00 N ATOM 256 CD2 HIS A 17 46.699 7.998 0.580 1.00 0.00 C ATOM 257 CE1 HIS A 17 46.369 8.181 2.714 1.00 0.00 C ATOM 258 NE2 HIS A 17 47.208 7.643 1.826 1.00 0.00 N ATOM 0 H HIS A 17 42.010 9.773 -1.225 1.00 0.00 H new ATOM 0 HA HIS A 17 43.862 7.476 -0.857 1.00 0.00 H new ATOM 0 HB2 HIS A 17 45.148 9.599 -1.175 1.00 0.00 H new ATOM 0 HB3 HIS A 17 44.250 10.328 0.141 1.00 0.00 H new ATOM 0 HD2 HIS A 17 47.134 7.727 -0.370 1.00 0.00 H new ATOM 0 HE1 HIS A 17 46.480 8.091 3.784 1.00 0.00 H new ATOM 0 HE2 HIS A 17 48.043 7.090 2.019 1.00 0.00 H new ATOM 266 N GLY A 18 42.176 9.343 1.323 1.00 0.00 N ATOM 267 CA GLY A 18 41.331 9.250 2.500 1.00 0.00 C ATOM 268 C GLY A 18 40.169 8.353 2.159 1.00 0.00 C ATOM 269 O GLY A 18 39.961 7.302 2.766 1.00 0.00 O ATOM 0 H GLY A 18 42.363 10.291 0.997 1.00 0.00 H new ATOM 0 HA2 GLY A 18 41.892 8.846 3.343 1.00 0.00 H new ATOM 0 HA3 GLY A 18 40.978 10.238 2.796 1.00 0.00 H new ATOM 273 N MET A 19 39.469 8.761 1.107 1.00 0.00 N ATOM 274 CA MET A 19 38.360 8.001 0.553 1.00 0.00 C ATOM 275 C MET A 19 37.644 8.834 -0.488 1.00 0.00 C ATOM 276 O MET A 19 36.653 9.504 -0.196 1.00 0.00 O ATOM 277 CB MET A 19 37.388 7.459 1.650 1.00 0.00 C ATOM 278 CG MET A 19 37.425 5.923 1.699 1.00 0.00 C ATOM 279 SD MET A 19 36.410 5.339 3.081 1.00 0.00 S ATOM 280 CE MET A 19 34.839 5.223 2.190 1.00 0.00 C ATOM 0 H MET A 19 39.658 9.633 0.613 1.00 0.00 H new ATOM 0 HA MET A 19 38.767 7.113 0.070 1.00 0.00 H new ATOM 0 HB2 MET A 19 37.666 7.865 2.622 1.00 0.00 H new ATOM 0 HB3 MET A 19 36.373 7.797 1.442 1.00 0.00 H new ATOM 0 HG2 MET A 19 37.054 5.509 0.761 1.00 0.00 H new ATOM 0 HG3 MET A 19 38.452 5.577 1.816 1.00 0.00 H new ATOM 0 HE1 MET A 19 34.061 4.874 2.869 1.00 0.00 H new ATOM 0 HE2 MET A 19 34.568 6.204 1.801 1.00 0.00 H new ATOM 0 HE3 MET A 19 34.941 4.520 1.363 1.00 0.00 H new ATOM 290 N ILE A 20 38.197 8.832 -1.711 1.00 0.00 N ATOM 291 CA ILE A 20 37.631 9.648 -2.771 1.00 0.00 C ATOM 292 C ILE A 20 37.746 11.074 -2.282 1.00 0.00 C ATOM 293 O ILE A 20 37.042 11.977 -2.722 1.00 0.00 O ATOM 294 CB ILE A 20 36.149 9.285 -3.057 1.00 0.00 C ATOM 295 CG1 ILE A 20 35.991 7.753 -3.062 1.00 0.00 C ATOM 296 CG2 ILE A 20 35.727 9.844 -4.428 1.00 0.00 C ATOM 297 CD1 ILE A 20 34.567 7.369 -3.485 1.00 0.00 C ATOM 0 H ILE A 20 39.016 8.285 -1.977 1.00 0.00 H new ATOM 0 HA ILE A 20 38.160 9.488 -3.711 1.00 0.00 H new ATOM 0 HB ILE A 20 35.518 9.720 -2.282 1.00 0.00 H new ATOM 0 HG12 ILE A 20 36.714 7.308 -3.746 1.00 0.00 H new ATOM 0 HG13 ILE A 20 36.203 7.355 -2.070 1.00 0.00 H new ATOM 0 HG21 ILE A 20 34.686 9.585 -4.622 1.00 0.00 H new ATOM 0 HG22 ILE A 20 35.838 10.928 -4.428 1.00 0.00 H new ATOM 0 HG23 ILE A 20 36.358 9.415 -5.206 1.00 0.00 H new ATOM 0 HD11 ILE A 20 34.468 6.284 -3.485 1.00 0.00 H new ATOM 0 HD12 ILE A 20 33.851 7.799 -2.785 1.00 0.00 H new ATOM 0 HD13 ILE A 20 34.369 7.751 -4.486 1.00 0.00 H new ATOM 309 N GLN A 21 38.635 11.199 -1.291 1.00 0.00 N ATOM 310 CA GLN A 21 38.903 12.450 -0.582 1.00 0.00 C ATOM 311 C GLN A 21 38.039 12.418 0.655 1.00 0.00 C ATOM 312 O GLN A 21 37.529 13.437 1.119 1.00 0.00 O ATOM 313 CB GLN A 21 38.582 13.717 -1.413 1.00 0.00 C ATOM 314 CG GLN A 21 39.248 13.660 -2.826 1.00 0.00 C ATOM 315 CD GLN A 21 38.229 14.018 -3.919 1.00 0.00 C ATOM 316 OE1 GLN A 21 38.225 13.427 -4.980 1.00 0.00 O ATOM 317 NE2 GLN A 21 37.363 14.970 -3.699 1.00 0.00 N ATOM 0 H GLN A 21 39.198 10.418 -0.955 1.00 0.00 H new ATOM 0 HA GLN A 21 39.968 12.515 -0.359 1.00 0.00 H new ATOM 0 HB2 GLN A 21 37.502 13.818 -1.522 1.00 0.00 H new ATOM 0 HB3 GLN A 21 38.932 14.601 -0.880 1.00 0.00 H new ATOM 0 HG2 GLN A 21 40.090 14.351 -2.865 1.00 0.00 H new ATOM 0 HG3 GLN A 21 39.647 12.662 -3.006 1.00 0.00 H new ATOM 0 HE21 GLN A 21 37.366 15.466 -2.808 1.00 0.00 H new ATOM 0 HE22 GLN A 21 36.683 15.217 -4.418 1.00 0.00 H new ATOM 326 N ASN A 22 37.856 11.197 1.158 1.00 0.00 N ATOM 327 CA ASN A 22 37.023 10.961 2.321 1.00 0.00 C ATOM 328 C ASN A 22 35.731 11.745 2.193 1.00 0.00 C ATOM 329 O ASN A 22 35.301 12.442 3.113 1.00 0.00 O ATOM 330 CB ASN A 22 37.790 11.305 3.587 1.00 0.00 C ATOM 331 CG ASN A 22 36.887 11.113 4.807 1.00 0.00 C ATOM 332 OD1 ASN A 22 35.770 10.650 4.683 1.00 0.00 O ATOM 333 ND2 ASN A 22 37.325 11.451 5.988 1.00 0.00 N ATOM 0 H ASN A 22 38.280 10.355 0.769 1.00 0.00 H new ATOM 0 HA ASN A 22 36.758 9.906 2.383 1.00 0.00 H new ATOM 0 HB2 ASN A 22 38.672 10.671 3.673 1.00 0.00 H new ATOM 0 HB3 ASN A 22 38.142 12.336 3.542 1.00 0.00 H new ATOM 0 HD21 ASN A 22 36.730 11.327 6.807 1.00 0.00 H new ATOM 0 HD22 ASN A 22 38.262 11.840 6.092 1.00 0.00 H new