USER MOD reduce.3.24.130724 H: found=0, std=0, add=126, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 123 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= -0.199 X(o=-0.2,f=-0.16) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -1.24 X(o=-1.2,f=-1.7) USER MOD Single : A 18 HIS : no HE2:sc= -1.17 K(o=-1.2,f=-3.9!) USER MOD Single : A 22 ASN : amide:sc= -3.38! C(o=-3.4!,f=-3.2!) USER MOD Single : A 23 HIS : no HD1:sc= -4.58! C(o=-4.6!,f=-2.5!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 137 N ARG A 10 51.729 14.625 -0.298 1.00 0.00 N ATOM 138 CA ARG A 10 50.509 14.916 -1.044 1.00 0.00 C ATOM 139 C ARG A 10 50.038 13.673 -1.786 1.00 0.00 C ATOM 140 O ARG A 10 48.977 13.667 -2.410 1.00 0.00 O ATOM 141 CB ARG A 10 50.763 16.062 -2.034 1.00 0.00 C ATOM 142 CG ARG A 10 49.435 16.570 -2.614 1.00 0.00 C ATOM 143 CD ARG A 10 49.665 17.908 -3.324 1.00 0.00 C ATOM 144 NE ARG A 10 49.919 18.970 -2.311 1.00 0.00 N ATOM 145 CZ ARG A 10 50.187 20.188 -2.695 1.00 0.00 C ATOM 146 NH1 ARG A 10 49.380 21.164 -2.382 1.00 0.00 N ATOM 147 NH2 ARG A 10 51.264 20.431 -3.392 1.00 0.00 N ATOM 0 HA ARG A 10 49.730 15.220 -0.345 1.00 0.00 H new ATOM 0 HB2 ARG A 10 51.283 16.877 -1.531 1.00 0.00 H new ATOM 0 HB3 ARG A 10 51.412 15.718 -2.840 1.00 0.00 H new ATOM 0 HG2 ARG A 10 49.029 15.840 -3.314 1.00 0.00 H new ATOM 0 HG3 ARG A 10 48.701 16.690 -1.818 1.00 0.00 H new ATOM 0 HD2 ARG A 10 50.513 17.830 -4.005 1.00 0.00 H new ATOM 0 HD3 ARG A 10 48.795 18.166 -3.927 1.00 0.00 H new ATOM 0 HE ARG A 10 49.883 18.745 -1.317 1.00 0.00 H new ATOM 0 HH11 ARG A 10 48.539 20.975 -1.837 1.00 0.00 H new ATOM 0 HH12 ARG A 10 49.590 22.116 -2.682 1.00 0.00 H new ATOM 0 HH21 ARG A 10 51.896 19.669 -3.636 1.00 0.00 H new ATOM 0 HH22 ARG A 10 51.473 21.383 -3.692 1.00 0.00 H new ATOM 161 N HIS A 11 50.831 12.614 -1.697 1.00 0.00 N ATOM 162 CA HIS A 11 50.487 11.356 -2.349 1.00 0.00 C ATOM 163 C HIS A 11 51.287 10.223 -1.779 1.00 0.00 C ATOM 164 O HIS A 11 52.448 10.389 -1.413 1.00 0.00 O ATOM 165 CB HIS A 11 50.693 11.449 -3.861 1.00 0.00 C ATOM 166 CG HIS A 11 50.193 10.188 -4.511 1.00 0.00 C ATOM 167 ND1 HIS A 11 51.007 9.390 -5.301 1.00 0.00 N ATOM 168 CD2 HIS A 11 48.965 9.573 -4.496 1.00 0.00 C ATOM 169 CE1 HIS A 11 50.265 8.350 -5.724 1.00 0.00 C ATOM 170 NE2 HIS A 11 49.014 8.413 -5.264 1.00 0.00 N ATOM 0 H HIS A 11 51.712 12.599 -1.183 1.00 0.00 H new ATOM 0 HA HIS A 11 49.432 11.160 -2.160 1.00 0.00 H new ATOM 0 HB2 HIS A 11 50.160 12.313 -4.259 1.00 0.00 H new ATOM 0 HB3 HIS A 11 51.749 11.594 -4.087 1.00 0.00 H new ATOM 0 HD2 HIS A 11 48.094 9.934 -3.969 1.00 0.00 H new ATOM 0 HE1 HIS A 11 50.637 7.560 -6.359 1.00 0.00 H new ATOM 0 HE2 HIS A 11 48.256 7.753 -5.438 1.00 0.00 H new ATOM 178 N ALA A 12 50.596 9.084 -1.694 1.00 0.00 N ATOM 179 CA ALA A 12 51.113 7.834 -1.142 1.00 0.00 C ATOM 180 C ALA A 12 51.278 7.958 0.342 1.00 0.00 C ATOM 181 O ALA A 12 50.919 7.066 1.104 1.00 0.00 O ATOM 182 CB ALA A 12 52.397 7.587 -1.650 1.00 0.00 C ATOM 0 H ALA A 12 49.632 9.006 -2.018 1.00 0.00 H new ATOM 0 HA ALA A 12 50.413 7.040 -1.403 1.00 0.00 H new ATOM 0 HB1 ALA A 12 52.779 6.654 -1.236 1.00 0.00 H new ATOM 0 HB2 ALA A 12 52.350 7.509 -2.736 1.00 0.00 H new ATOM 0 HB3 ALA A 12 53.061 8.406 -1.373 1.00 0.00 H new ATOM 188 N ALA A 13 51.591 9.204 0.756 1.00 0.00 N ATOM 189 CA ALA A 13 51.443 9.476 2.133 1.00 0.00 C ATOM 190 C ALA A 13 49.932 9.236 2.163 1.00 0.00 C ATOM 191 O ALA A 13 49.240 9.319 3.178 1.00 0.00 O ATOM 192 CB ALA A 13 51.808 10.914 2.476 1.00 0.00 C ATOM 0 H ALA A 13 51.925 9.970 0.171 1.00 0.00 H new ATOM 0 HA ALA A 13 52.057 8.908 2.831 1.00 0.00 H new ATOM 0 HB1 ALA A 13 51.679 11.077 3.546 1.00 0.00 H new ATOM 0 HB2 ALA A 13 52.847 11.101 2.203 1.00 0.00 H new ATOM 0 HB3 ALA A 13 51.160 11.595 1.924 1.00 0.00 H new ATOM 198 N LYS A 14 49.499 8.850 0.896 1.00 0.00 N ATOM 199 CA LYS A 14 48.123 8.480 0.580 1.00 0.00 C ATOM 200 C LYS A 14 48.014 7.023 0.156 1.00 0.00 C ATOM 201 O LYS A 14 48.959 6.270 0.259 1.00 0.00 O ATOM 202 CB LYS A 14 47.743 9.298 -0.636 1.00 0.00 C ATOM 203 CG LYS A 14 46.209 9.328 -0.895 1.00 0.00 C ATOM 204 CD LYS A 14 45.774 10.718 -1.379 1.00 0.00 C ATOM 205 CE LYS A 14 44.290 10.689 -1.748 1.00 0.00 C ATOM 206 NZ LYS A 14 43.892 12.009 -2.314 1.00 0.00 N ATOM 0 H LYS A 14 50.124 8.799 0.092 1.00 0.00 H new ATOM 0 HA LYS A 14 47.495 8.646 1.456 1.00 0.00 H new ATOM 0 HB2 LYS A 14 48.104 10.318 -0.508 1.00 0.00 H new ATOM 0 HB3 LYS A 14 48.246 8.890 -1.513 1.00 0.00 H new ATOM 0 HG2 LYS A 14 45.945 8.578 -1.640 1.00 0.00 H new ATOM 0 HG3 LYS A 14 45.674 9.071 0.019 1.00 0.00 H new ATOM 0 HD2 LYS A 14 45.951 11.458 -0.599 1.00 0.00 H new ATOM 0 HD3 LYS A 14 46.368 11.017 -2.242 1.00 0.00 H new ATOM 0 HE2 LYS A 14 44.100 9.898 -2.474 1.00 0.00 H new ATOM 0 HE3 LYS A 14 43.690 10.463 -0.867 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 42.883 11.989 -2.565 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 44.059 12.754 -1.608 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 44.456 12.206 -3.165 1.00 0.00 H new ATOM 220 N HIS A 15 46.832 6.674 -0.372 1.00 0.00 N ATOM 221 CA HIS A 15 46.544 5.329 -0.880 1.00 0.00 C ATOM 222 C HIS A 15 47.253 4.259 -0.076 1.00 0.00 C ATOM 223 O HIS A 15 47.426 3.138 -0.547 1.00 0.00 O ATOM 224 CB HIS A 15 46.975 5.231 -2.344 1.00 0.00 C ATOM 225 CG HIS A 15 46.516 3.919 -2.918 1.00 0.00 C ATOM 226 ND1 HIS A 15 47.404 2.919 -3.281 1.00 0.00 N ATOM 227 CD2 HIS A 15 45.264 3.429 -3.200 1.00 0.00 C ATOM 228 CE1 HIS A 15 46.682 1.888 -3.756 1.00 0.00 C ATOM 229 NE2 HIS A 15 45.372 2.147 -3.730 1.00 0.00 N ATOM 0 H HIS A 15 46.048 7.320 -0.458 1.00 0.00 H new ATOM 0 HA HIS A 15 45.471 5.163 -0.789 1.00 0.00 H new ATOM 0 HB2 HIS A 15 46.551 6.057 -2.915 1.00 0.00 H new ATOM 0 HB3 HIS A 15 48.059 5.314 -2.421 1.00 0.00 H new ATOM 0 HD2 HIS A 15 44.337 3.958 -3.035 1.00 0.00 H new ATOM 0 HE1 HIS A 15 47.110 0.963 -4.115 1.00 0.00 H new ATOM 0 HE2 HIS A 15 44.614 1.536 -4.033 1.00 0.00 H new ATOM 237 N ILE A 16 47.651 4.627 1.133 1.00 0.00 N ATOM 238 CA ILE A 16 48.341 3.732 2.024 1.00 0.00 C ATOM 239 C ILE A 16 48.773 4.481 3.230 1.00 0.00 C ATOM 240 O ILE A 16 48.510 4.099 4.370 1.00 0.00 O ATOM 241 CB ILE A 16 49.525 2.990 1.327 1.00 0.00 C ATOM 242 CG1 ILE A 16 50.430 2.290 2.361 1.00 0.00 C ATOM 243 CG2 ILE A 16 50.388 3.966 0.485 1.00 0.00 C ATOM 244 CD1 ILE A 16 49.607 1.294 3.184 1.00 0.00 C ATOM 0 H ILE A 16 47.500 5.560 1.516 1.00 0.00 H new ATOM 0 HA ILE A 16 47.652 2.945 2.330 1.00 0.00 H new ATOM 0 HB ILE A 16 49.083 2.243 0.668 1.00 0.00 H new ATOM 0 HG12 ILE A 16 51.243 1.771 1.853 1.00 0.00 H new ATOM 0 HG13 ILE A 16 50.885 3.030 3.019 1.00 0.00 H new ATOM 0 HG21 ILE A 16 51.203 3.417 0.014 1.00 0.00 H new ATOM 0 HG22 ILE A 16 49.769 4.428 -0.284 1.00 0.00 H new ATOM 0 HG23 ILE A 16 50.799 4.740 1.133 1.00 0.00 H new ATOM 0 HD11 ILE A 16 50.252 0.803 3.912 1.00 0.00 H new ATOM 0 HD12 ILE A 16 48.809 1.824 3.705 1.00 0.00 H new ATOM 0 HD13 ILE A 16 49.173 0.545 2.521 1.00 0.00 H new ATOM 256 N GLY A 17 49.337 5.586 2.960 1.00 0.00 N ATOM 257 CA GLY A 17 49.714 6.477 4.010 1.00 0.00 C ATOM 258 C GLY A 17 48.432 7.062 4.536 1.00 0.00 C ATOM 259 O GLY A 17 48.385 7.640 5.621 1.00 0.00 O ATOM 0 H GLY A 17 49.556 5.911 2.018 1.00 0.00 H new ATOM 0 HA2 GLY A 17 50.253 5.948 4.796 1.00 0.00 H new ATOM 0 HA3 GLY A 17 50.377 7.259 3.639 1.00 0.00 H new ATOM 263 N HIS A 18 47.351 6.864 3.743 1.00 0.00 N ATOM 264 CA HIS A 18 46.021 7.339 4.140 1.00 0.00 C ATOM 265 C HIS A 18 45.261 6.207 4.840 1.00 0.00 C ATOM 266 O HIS A 18 44.651 6.429 5.883 1.00 0.00 O ATOM 267 CB HIS A 18 45.220 7.828 2.903 1.00 0.00 C ATOM 268 CG HIS A 18 45.342 9.328 2.748 1.00 0.00 C ATOM 269 ND1 HIS A 18 46.459 10.026 3.178 1.00 0.00 N ATOM 270 CD2 HIS A 18 44.495 10.267 2.214 1.00 0.00 C ATOM 271 CE1 HIS A 18 46.258 11.326 2.898 1.00 0.00 C ATOM 272 NE2 HIS A 18 45.076 11.529 2.310 1.00 0.00 N ATOM 0 H HIS A 18 47.381 6.386 2.842 1.00 0.00 H new ATOM 0 HA HIS A 18 46.139 8.178 4.826 1.00 0.00 H new ATOM 0 HB2 HIS A 18 45.590 7.333 2.005 1.00 0.00 H new ATOM 0 HB3 HIS A 18 44.171 7.552 3.010 1.00 0.00 H new ATOM 0 HD1 HIS A 18 47.284 9.626 3.626 1.00 0.00 H new ATOM 0 HD2 HIS A 18 43.526 10.059 1.785 1.00 0.00 H new ATOM 0 HE1 HIS A 18 46.966 12.110 3.121 1.00 0.00 H new ATOM 280 N ALA A 19 45.302 4.997 4.260 1.00 0.00 N ATOM 281 CA ALA A 19 44.602 3.847 4.849 1.00 0.00 C ATOM 282 C ALA A 19 44.522 2.700 3.842 1.00 0.00 C ATOM 283 O ALA A 19 43.767 1.748 4.040 1.00 0.00 O ATOM 284 CB ALA A 19 43.180 4.250 5.286 1.00 0.00 C ATOM 0 H ALA A 19 45.805 4.792 3.397 1.00 0.00 H new ATOM 0 HA ALA A 19 45.163 3.516 5.723 1.00 0.00 H new ATOM 0 HB1 ALA A 19 42.675 3.387 5.720 1.00 0.00 H new ATOM 0 HB2 ALA A 19 43.239 5.047 6.027 1.00 0.00 H new ATOM 0 HB3 ALA A 19 42.619 4.601 4.420 1.00 0.00 H new ATOM 290 N ALA A 20 45.280 2.802 2.758 1.00 0.00 N ATOM 291 CA ALA A 20 45.252 1.766 1.732 1.00 0.00 C ATOM 292 C ALA A 20 43.828 1.619 1.212 1.00 0.00 C ATOM 293 O ALA A 20 43.509 0.687 0.474 1.00 0.00 O ATOM 294 CB ALA A 20 45.746 0.446 2.307 1.00 0.00 C ATOM 0 H ALA A 20 45.913 3.579 2.567 1.00 0.00 H new ATOM 0 HA ALA A 20 45.909 2.048 0.909 1.00 0.00 H new ATOM 0 HB1 ALA A 20 45.721 -0.320 1.532 1.00 0.00 H new ATOM 0 HB2 ALA A 20 46.768 0.565 2.666 1.00 0.00 H new ATOM 0 HB3 ALA A 20 45.103 0.146 3.135 1.00 0.00 H new ATOM 300 N VAL A 21 42.979 2.558 1.623 1.00 0.00 N ATOM 301 CA VAL A 21 41.573 2.571 1.233 1.00 0.00 C ATOM 302 C VAL A 21 41.091 4.014 1.144 1.00 0.00 C ATOM 303 O VAL A 21 39.980 4.271 0.692 1.00 0.00 O ATOM 304 CB VAL A 21 40.714 1.830 2.277 1.00 0.00 C ATOM 305 CG1 VAL A 21 39.234 1.842 1.850 1.00 0.00 C ATOM 306 CG2 VAL A 21 41.215 0.382 2.407 1.00 0.00 C ATOM 0 H VAL A 21 43.246 3.329 2.234 1.00 0.00 H new ATOM 0 HA VAL A 21 41.475 2.073 0.268 1.00 0.00 H new ATOM 0 HB VAL A 21 40.800 2.332 3.241 1.00 0.00 H new ATOM 0 HG11 VAL A 21 38.636 1.316 2.594 1.00 0.00 H new ATOM 0 HG12 VAL A 21 38.887 2.872 1.768 1.00 0.00 H new ATOM 0 HG13 VAL A 21 39.130 1.346 0.885 1.00 0.00 H new ATOM 0 HG21 VAL A 21 40.611 -0.147 3.144 1.00 0.00 H new ATOM 0 HG22 VAL A 21 41.132 -0.120 1.443 1.00 0.00 H new ATOM 0 HG23 VAL A 21 42.257 0.385 2.726 1.00 0.00 H new ATOM 316 N ASN A 22 41.963 4.931 1.596 1.00 0.00 N ATOM 317 CA ASN A 22 41.707 6.386 1.613 1.00 0.00 C ATOM 318 C ASN A 22 41.290 6.834 3.007 1.00 0.00 C ATOM 319 O ASN A 22 41.648 7.924 3.455 1.00 0.00 O ATOM 320 CB ASN A 22 40.629 6.819 0.611 1.00 0.00 C ATOM 321 CG ASN A 22 40.920 6.210 -0.765 1.00 0.00 C ATOM 322 OD1 ASN A 22 40.012 5.839 -1.482 1.00 0.00 O ATOM 323 ND2 ASN A 22 42.157 6.092 -1.164 1.00 0.00 N ATOM 0 H ASN A 22 42.880 4.681 1.966 1.00 0.00 H new ATOM 0 HA ASN A 22 42.643 6.862 1.321 1.00 0.00 H new ATOM 0 HB2 ASN A 22 39.647 6.499 0.959 1.00 0.00 H new ATOM 0 HB3 ASN A 22 40.603 7.906 0.539 1.00 0.00 H new ATOM 0 HD21 ASN A 22 42.362 5.688 -2.078 1.00 0.00 H new ATOM 0 HD22 ASN A 22 42.919 6.404 -0.562 1.00 0.00 H new ATOM 330 N HIS A 23 40.530 5.987 3.686 1.00 0.00 N ATOM 331 CA HIS A 23 40.062 6.303 5.032 1.00 0.00 C ATOM 332 C HIS A 23 39.484 5.056 5.705 1.00 0.00 C ATOM 333 O HIS A 23 40.227 4.171 6.126 1.00 0.00 O ATOM 334 CB HIS A 23 39.003 7.410 4.965 1.00 0.00 C ATOM 335 CG HIS A 23 38.475 7.695 6.345 1.00 0.00 C ATOM 336 ND1 HIS A 23 39.217 8.383 7.293 1.00 0.00 N ATOM 337 CD2 HIS A 23 37.280 7.393 6.950 1.00 0.00 C ATOM 338 CE1 HIS A 23 38.468 8.472 8.407 1.00 0.00 C ATOM 339 NE2 HIS A 23 37.278 7.885 8.252 1.00 0.00 N ATOM 0 H HIS A 23 40.225 5.081 3.332 1.00 0.00 H new ATOM 0 HA HIS A 23 40.906 6.652 5.626 1.00 0.00 H new ATOM 0 HB2 HIS A 23 39.436 8.314 4.537 1.00 0.00 H new ATOM 0 HB3 HIS A 23 38.187 7.106 4.309 1.00 0.00 H new ATOM 0 HD2 HIS A 23 36.466 6.856 6.486 1.00 0.00 H new ATOM 0 HE1 HIS A 23 38.790 8.959 9.316 1.00 0.00 H new ATOM 0 HE2 HIS A 23 36.529 7.813 8.940 1.00 0.00 H new ATOM 347 N TYR A 24 38.156 5.001 5.805 1.00 0.00 N ATOM 348 CA TYR A 24 37.475 3.865 6.427 1.00 0.00 C ATOM 349 C TYR A 24 37.796 3.783 7.920 1.00 0.00 C ATOM 350 O TYR A 24 37.210 2.977 8.644 1.00 0.00 O ATOM 351 CB TYR A 24 37.881 2.555 5.732 1.00 0.00 C ATOM 352 CG TYR A 24 36.886 1.464 6.067 1.00 0.00 C ATOM 353 CD1 TYR A 24 37.073 0.667 7.217 1.00 0.00 C ATOM 354 CD2 TYR A 24 35.773 1.243 5.228 1.00 0.00 C ATOM 355 CE1 TYR A 24 36.145 -0.350 7.529 1.00 0.00 C ATOM 356 CE2 TYR A 24 34.845 0.225 5.539 1.00 0.00 C ATOM 357 CZ TYR A 24 35.031 -0.571 6.690 1.00 0.00 C ATOM 358 OH TYR A 24 34.103 -1.539 7.015 1.00 0.00 O ATOM 0 H TYR A 24 37.530 5.730 5.463 1.00 0.00 H new ATOM 0 HA TYR A 24 36.401 4.013 6.314 1.00 0.00 H new ATOM 0 HB2 TYR A 24 37.922 2.703 4.653 1.00 0.00 H new ATOM 0 HB3 TYR A 24 38.880 2.258 6.051 1.00 0.00 H new ATOM 0 HD1 TYR A 24 37.926 0.835 7.858 1.00 0.00 H new ATOM 0 HD2 TYR A 24 35.631 1.853 4.348 1.00 0.00 H new ATOM 0 HE1 TYR A 24 36.287 -0.959 8.409 1.00 0.00 H new ATOM 0 HE2 TYR A 24 33.993 0.056 4.897 1.00 0.00 H new ATOM 0 HH TYR A 24 33.400 -1.560 6.333 1.00 0.00 H new ATOM 368 N LEU A 25 38.724 4.619 8.378 1.00 0.00 N ATOM 369 CA LEU A 25 39.103 4.626 9.788 1.00 0.00 C ATOM 370 C LEU A 25 40.039 5.797 10.086 1.00 0.00 C ATOM 371 O LEU A 25 40.307 6.627 9.218 1.00 0.00 O ATOM 372 CB LEU A 25 39.776 3.292 10.167 1.00 0.00 C ATOM 373 CG LEU A 25 40.737 2.830 9.060 1.00 0.00 C ATOM 374 CD1 LEU A 25 41.853 3.868 8.845 1.00 0.00 C ATOM 375 CD2 LEU A 25 41.353 1.487 9.472 1.00 0.00 C ATOM 0 H LEU A 25 39.223 5.295 7.800 1.00 0.00 H new ATOM 0 HA LEU A 25 38.201 4.745 10.388 1.00 0.00 H new ATOM 0 HB2 LEU A 25 40.322 3.408 11.103 1.00 0.00 H new ATOM 0 HB3 LEU A 25 39.015 2.530 10.335 1.00 0.00 H new ATOM 0 HG LEU A 25 40.186 2.721 8.126 1.00 0.00 H new ATOM 0 HD11 LEU A 25 42.523 3.524 8.058 1.00 0.00 H new ATOM 0 HD12 LEU A 25 41.412 4.822 8.555 1.00 0.00 H new ATOM 0 HD13 LEU A 25 42.415 3.995 9.770 1.00 0.00 H new ATOM 0 HD21 LEU A 25 42.038 1.147 8.695 1.00 0.00 H new ATOM 0 HD22 LEU A 25 41.898 1.609 10.408 1.00 0.00 H new ATOM 0 HD23 LEU A 25 40.562 0.750 9.606 1.00 0.00 H new