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 Set 1.1: A 11 HIS : no HD1:sc= -0.244 X(o=-0.79,f=-0.61) USER MOD Set 1.2: A 15 HIS : no HD1:sc= -0.545 K(o=-0.79,f=-2.2) USER MOD Set 2.1: A 14 LYS NZ :NH3+ 158:sc= -0.103 (180deg=-0.957) USER MOD Set 2.2: A 22 ASN : amide:sc= -0.044 X(o=-0.15,f=-0.1) USER MOD Single : A 18 HIS : no HD1:sc= -6.82! C(o=-6.8!,f=-12!) USER MOD Single : A 23 HIS : no HD1:sc= -1.08 K(o=-1.1,f=-2!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 137 N ARG A 10 51.989 14.805 -0.650 1.00 0.00 N ATOM 138 CA ARG A 10 50.643 14.866 -1.238 1.00 0.00 C ATOM 139 C ARG A 10 50.299 13.546 -1.914 1.00 0.00 C ATOM 140 O ARG A 10 49.318 13.453 -2.651 1.00 0.00 O ATOM 141 CB ARG A 10 50.577 15.998 -2.266 1.00 0.00 C ATOM 142 CG ARG A 10 50.820 17.338 -1.568 1.00 0.00 C ATOM 143 CD ARG A 10 50.821 18.462 -2.606 1.00 0.00 C ATOM 144 NE ARG A 10 51.298 19.722 -1.971 1.00 0.00 N ATOM 145 CZ ARG A 10 50.539 20.350 -1.114 1.00 0.00 C ATOM 146 NH1 ARG A 10 51.077 20.992 -0.114 1.00 0.00 N ATOM 147 NH2 ARG A 10 49.243 20.333 -1.257 1.00 0.00 N ATOM 0 HA ARG A 10 49.923 15.054 -0.441 1.00 0.00 H new ATOM 0 HB2 ARG A 10 51.324 15.841 -3.044 1.00 0.00 H new ATOM 0 HB3 ARG A 10 49.603 16.002 -2.755 1.00 0.00 H new ATOM 0 HG2 ARG A 10 50.045 17.518 -0.823 1.00 0.00 H new ATOM 0 HG3 ARG A 10 51.773 17.317 -1.039 1.00 0.00 H new ATOM 0 HD2 ARG A 10 51.466 18.197 -3.444 1.00 0.00 H new ATOM 0 HD3 ARG A 10 49.817 18.602 -3.008 1.00 0.00 H new ATOM 0 HE ARG A 10 52.218 20.095 -2.206 1.00 0.00 H new ATOM 0 HH11 ARG A 10 52.091 21.003 -0.001 1.00 0.00 H new ATOM 0 HH12 ARG A 10 50.484 21.483 0.555 1.00 0.00 H new ATOM 0 HH21 ARG A 10 48.823 19.829 -2.038 1.00 0.00 H new ATOM 0 HH22 ARG A 10 48.650 20.823 -0.588 1.00 0.00 H new ATOM 161 N HIS A 11 51.104 12.525 -1.648 1.00 0.00 N ATOM 162 CA HIS A 11 50.865 11.209 -2.228 1.00 0.00 C ATOM 163 C HIS A 11 51.622 10.154 -1.482 1.00 0.00 C ATOM 164 O HIS A 11 52.716 10.394 -0.976 1.00 0.00 O ATOM 165 CB HIS A 11 51.236 11.193 -3.713 1.00 0.00 C ATOM 166 CG HIS A 11 50.724 9.928 -4.351 1.00 0.00 C ATOM 167 ND1 HIS A 11 49.439 9.827 -4.861 1.00 0.00 N ATOM 168 CD2 HIS A 11 51.311 8.706 -4.567 1.00 0.00 C ATOM 169 CE1 HIS A 11 49.298 8.584 -5.356 1.00 0.00 C ATOM 170 NE2 HIS A 11 50.409 7.859 -5.202 1.00 0.00 N ATOM 0 H HIS A 11 51.921 12.581 -1.040 1.00 0.00 H new ATOM 0 HA HIS A 11 49.801 10.990 -2.141 1.00 0.00 H new ATOM 0 HB2 HIS A 11 50.810 12.062 -4.214 1.00 0.00 H new ATOM 0 HB3 HIS A 11 52.318 11.258 -3.828 1.00 0.00 H new ATOM 0 HD2 HIS A 11 52.320 8.442 -4.286 1.00 0.00 H new ATOM 0 HE1 HIS A 11 48.395 8.217 -5.822 1.00 0.00 H new ATOM 0 HE2 HIS A 11 50.563 6.892 -5.488 1.00 0.00 H new ATOM 178 N ALA A 12 50.965 8.997 -1.409 1.00 0.00 N ATOM 179 CA ALA A 12 51.441 7.814 -0.706 1.00 0.00 C ATOM 180 C ALA A 12 51.382 8.046 0.773 1.00 0.00 C ATOM 181 O ALA A 12 50.959 7.187 1.541 1.00 0.00 O ATOM 182 CB ALA A 12 52.793 7.585 -1.004 1.00 0.00 C ATOM 0 H ALA A 12 50.058 8.856 -1.853 1.00 0.00 H new ATOM 0 HA ALA A 12 50.817 6.974 -1.011 1.00 0.00 H new ATOM 0 HB1 ALA A 12 53.138 6.698 -0.473 1.00 0.00 H new ATOM 0 HB2 ALA A 12 52.908 7.433 -2.077 1.00 0.00 H new ATOM 0 HB3 ALA A 12 53.385 8.446 -0.694 1.00 0.00 H new ATOM 188 N ALA A 13 51.566 9.334 1.132 1.00 0.00 N ATOM 189 CA ALA A 13 51.203 9.689 2.448 1.00 0.00 C ATOM 190 C ALA A 13 49.718 9.366 2.275 1.00 0.00 C ATOM 191 O ALA A 13 48.873 9.508 3.159 1.00 0.00 O ATOM 192 CB ALA A 13 51.444 11.166 2.733 1.00 0.00 C ATOM 0 H ALA A 13 51.942 10.078 0.545 1.00 0.00 H new ATOM 0 HA ALA A 13 51.733 9.205 3.268 1.00 0.00 H new ATOM 0 HB1 ALA A 13 51.150 11.392 3.758 1.00 0.00 H new ATOM 0 HB2 ALA A 13 52.502 11.394 2.601 1.00 0.00 H new ATOM 0 HB3 ALA A 13 50.853 11.770 2.045 1.00 0.00 H new ATOM 198 N LYS A 14 49.498 8.845 1.001 1.00 0.00 N ATOM 199 CA LYS A 14 48.203 8.379 0.518 1.00 0.00 C ATOM 200 C LYS A 14 48.233 6.899 0.168 1.00 0.00 C ATOM 201 O LYS A 14 49.184 6.210 0.461 1.00 0.00 O ATOM 202 CB LYS A 14 47.961 9.117 -0.781 1.00 0.00 C ATOM 203 CG LYS A 14 46.482 9.042 -1.258 1.00 0.00 C ATOM 204 CD LYS A 14 46.047 10.386 -1.862 1.00 0.00 C ATOM 205 CE LYS A 14 44.581 10.302 -2.290 1.00 0.00 C ATOM 206 NZ LYS A 14 43.746 9.888 -1.128 1.00 0.00 N ATOM 0 H LYS A 14 50.241 8.753 0.309 1.00 0.00 H new ATOM 0 HA LYS A 14 47.446 8.547 1.284 1.00 0.00 H new ATOM 0 HB2 LYS A 14 48.244 10.162 -0.656 1.00 0.00 H new ATOM 0 HB3 LYS A 14 48.608 8.702 -1.554 1.00 0.00 H new ATOM 0 HG2 LYS A 14 46.372 8.250 -1.999 1.00 0.00 H new ATOM 0 HG3 LYS A 14 45.835 8.786 -0.419 1.00 0.00 H new ATOM 0 HD2 LYS A 14 46.179 11.185 -1.132 1.00 0.00 H new ATOM 0 HD3 LYS A 14 46.674 10.631 -2.719 1.00 0.00 H new ATOM 0 HE2 LYS A 14 44.245 11.268 -2.666 1.00 0.00 H new ATOM 0 HE3 LYS A 14 44.470 9.586 -3.105 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 42.761 10.181 -1.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 43.787 8.854 -1.022 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 44.106 10.340 -0.263 1.00 0.00 H new ATOM 220 N HIS A 15 47.164 6.451 -0.509 1.00 0.00 N ATOM 221 CA HIS A 15 47.026 5.064 -0.970 1.00 0.00 C ATOM 222 C HIS A 15 47.671 4.093 -0.003 1.00 0.00 C ATOM 223 O HIS A 15 48.007 2.971 -0.374 1.00 0.00 O ATOM 224 CB HIS A 15 47.667 4.912 -2.351 1.00 0.00 C ATOM 225 CG HIS A 15 46.877 5.697 -3.362 1.00 0.00 C ATOM 226 ND1 HIS A 15 45.587 6.137 -3.111 1.00 0.00 N ATOM 227 CD2 HIS A 15 47.180 6.127 -4.631 1.00 0.00 C ATOM 228 CE1 HIS A 15 45.164 6.800 -4.203 1.00 0.00 C ATOM 229 NE2 HIS A 15 46.096 6.823 -5.160 1.00 0.00 N ATOM 0 H HIS A 15 46.370 7.043 -0.752 1.00 0.00 H new ATOM 0 HA HIS A 15 45.962 4.833 -1.027 1.00 0.00 H new ATOM 0 HB2 HIS A 15 48.698 5.265 -2.326 1.00 0.00 H new ATOM 0 HB3 HIS A 15 47.698 3.860 -2.635 1.00 0.00 H new ATOM 0 HD2 HIS A 15 48.116 5.952 -5.141 1.00 0.00 H new ATOM 0 HE1 HIS A 15 44.190 7.258 -4.295 1.00 0.00 H new ATOM 0 HE2 HIS A 15 46.028 7.257 -6.080 1.00 0.00 H new ATOM 237 N ILE A 16 47.828 4.542 1.232 1.00 0.00 N ATOM 238 CA ILE A 16 48.419 3.747 2.270 1.00 0.00 C ATOM 239 C ILE A 16 48.613 4.576 3.483 1.00 0.00 C ATOM 240 O ILE A 16 48.249 4.200 4.596 1.00 0.00 O ATOM 241 CB ILE A 16 49.748 3.043 1.836 1.00 0.00 C ATOM 242 CG1 ILE A 16 50.507 2.499 3.085 1.00 0.00 C ATOM 243 CG2 ILE A 16 50.668 4.032 1.066 1.00 0.00 C ATOM 244 CD1 ILE A 16 51.327 1.252 2.718 1.00 0.00 C ATOM 0 H ILE A 16 47.544 5.474 1.533 1.00 0.00 H new ATOM 0 HA ILE A 16 47.725 2.936 2.493 1.00 0.00 H new ATOM 0 HB ILE A 16 49.490 2.212 1.179 1.00 0.00 H new ATOM 0 HG12 ILE A 16 51.167 3.271 3.481 1.00 0.00 H new ATOM 0 HG13 ILE A 16 49.794 2.254 3.872 1.00 0.00 H new ATOM 0 HG21 ILE A 16 51.586 3.522 0.774 1.00 0.00 H new ATOM 0 HG22 ILE A 16 50.152 4.390 0.175 1.00 0.00 H new ATOM 0 HG23 ILE A 16 50.912 4.878 1.709 1.00 0.00 H new ATOM 0 HD11 ILE A 16 51.849 0.887 3.602 1.00 0.00 H new ATOM 0 HD12 ILE A 16 50.660 0.475 2.344 1.00 0.00 H new ATOM 0 HD13 ILE A 16 52.054 1.508 1.947 1.00 0.00 H new ATOM 256 N GLY A 17 49.088 5.732 3.237 1.00 0.00 N ATOM 257 CA GLY A 17 49.225 6.686 4.287 1.00 0.00 C ATOM 258 C GLY A 17 47.828 7.149 4.599 1.00 0.00 C ATOM 259 O GLY A 17 47.563 7.728 5.653 1.00 0.00 O ATOM 0 H GLY A 17 49.393 6.052 2.318 1.00 0.00 H new ATOM 0 HA2 GLY A 17 49.695 6.239 5.163 1.00 0.00 H new ATOM 0 HA3 GLY A 17 49.855 7.521 3.978 1.00 0.00 H new ATOM 263 N HIS A 18 46.901 6.841 3.657 1.00 0.00 N ATOM 264 CA HIS A 18 45.487 7.195 3.849 1.00 0.00 C ATOM 265 C HIS A 18 44.731 6.033 4.493 1.00 0.00 C ATOM 266 O HIS A 18 43.926 6.248 5.399 1.00 0.00 O ATOM 267 CB HIS A 18 44.814 7.550 2.519 1.00 0.00 C ATOM 268 CG HIS A 18 43.397 7.998 2.762 1.00 0.00 C ATOM 269 ND1 HIS A 18 42.518 7.288 3.564 1.00 0.00 N ATOM 270 CD2 HIS A 18 42.694 9.088 2.311 1.00 0.00 C ATOM 271 CE1 HIS A 18 41.349 7.952 3.574 1.00 0.00 C ATOM 272 NE2 HIS A 18 41.401 9.056 2.826 1.00 0.00 N ATOM 0 H HIS A 18 47.107 6.361 2.781 1.00 0.00 H new ATOM 0 HA HIS A 18 45.455 8.066 4.503 1.00 0.00 H new ATOM 0 HB2 HIS A 18 45.373 8.341 2.019 1.00 0.00 H new ATOM 0 HB3 HIS A 18 44.822 6.685 1.856 1.00 0.00 H new ATOM 0 HD2 HIS A 18 43.085 9.853 1.657 1.00 0.00 H new ATOM 0 HE1 HIS A 18 40.475 7.631 4.121 1.00 0.00 H new ATOM 0 HE2 HIS A 18 40.654 9.731 2.666 1.00 0.00 H new ATOM 280 N ALA A 19 44.977 4.801 4.027 1.00 0.00 N ATOM 281 CA ALA A 19 44.265 3.650 4.602 1.00 0.00 C ATOM 282 C ALA A 19 44.820 2.320 4.114 1.00 0.00 C ATOM 283 O ALA A 19 44.055 1.439 3.722 1.00 0.00 O ATOM 284 CB ALA A 19 42.798 3.716 4.212 1.00 0.00 C ATOM 0 H ALA A 19 45.637 4.579 3.282 1.00 0.00 H new ATOM 0 HA ALA A 19 44.395 3.704 5.683 1.00 0.00 H new ATOM 0 HB1 ALA A 19 42.270 2.863 4.638 1.00 0.00 H new ATOM 0 HB2 ALA A 19 42.362 4.640 4.592 1.00 0.00 H new ATOM 0 HB3 ALA A 19 42.709 3.693 3.126 1.00 0.00 H new ATOM 290 N ALA A 20 46.130 2.168 4.121 1.00 0.00 N ATOM 291 CA ALA A 20 46.731 0.924 3.659 1.00 0.00 C ATOM 292 C ALA A 20 46.451 0.700 2.167 1.00 0.00 C ATOM 293 O ALA A 20 47.140 -0.088 1.520 1.00 0.00 O ATOM 294 CB ALA A 20 46.205 -0.252 4.481 1.00 0.00 C ATOM 0 H ALA A 20 46.793 2.876 4.436 1.00 0.00 H new ATOM 0 HA ALA A 20 47.810 0.995 3.794 1.00 0.00 H new ATOM 0 HB1 ALA A 20 46.661 -1.176 4.127 1.00 0.00 H new ATOM 0 HB2 ALA A 20 46.456 -0.103 5.531 1.00 0.00 H new ATOM 0 HB3 ALA A 20 45.122 -0.317 4.372 1.00 0.00 H new ATOM 300 N VAL A 21 45.438 1.392 1.614 1.00 0.00 N ATOM 301 CA VAL A 21 45.101 1.234 0.194 1.00 0.00 C ATOM 302 C VAL A 21 44.540 2.532 -0.384 1.00 0.00 C ATOM 303 O VAL A 21 44.739 2.819 -1.562 1.00 0.00 O ATOM 304 CB VAL A 21 44.047 0.126 -0.003 1.00 0.00 C ATOM 305 CG1 VAL A 21 43.842 -0.126 -1.498 1.00 0.00 C ATOM 306 CG2 VAL A 21 44.525 -1.165 0.670 1.00 0.00 C ATOM 0 H VAL A 21 44.850 2.054 2.121 1.00 0.00 H new ATOM 0 HA VAL A 21 46.022 0.966 -0.323 1.00 0.00 H new ATOM 0 HB VAL A 21 43.105 0.442 0.446 1.00 0.00 H new ATOM 0 HG11 VAL A 21 43.097 -0.909 -1.636 1.00 0.00 H new ATOM 0 HG12 VAL A 21 43.498 0.790 -1.978 1.00 0.00 H new ATOM 0 HG13 VAL A 21 44.785 -0.439 -1.947 1.00 0.00 H new ATOM 0 HG21 VAL A 21 43.778 -1.947 0.529 1.00 0.00 H new ATOM 0 HG22 VAL A 21 45.468 -1.480 0.224 1.00 0.00 H new ATOM 0 HG23 VAL A 21 44.669 -0.988 1.736 1.00 0.00 H new ATOM 316 N ASN A 22 43.837 3.302 0.455 1.00 0.00 N ATOM 317 CA ASN A 22 43.227 4.577 0.043 1.00 0.00 C ATOM 318 C ASN A 22 42.091 4.924 1.009 1.00 0.00 C ATOM 319 O ASN A 22 42.017 6.041 1.522 1.00 0.00 O ATOM 320 CB ASN A 22 42.693 4.495 -1.413 1.00 0.00 C ATOM 321 CG ASN A 22 41.602 5.550 -1.664 1.00 0.00 C ATOM 322 OD1 ASN A 22 40.513 5.223 -2.093 1.00 0.00 O ATOM 323 ND2 ASN A 22 41.855 6.805 -1.411 1.00 0.00 N ATOM 0 H ASN A 22 43.674 3.063 1.433 1.00 0.00 H new ATOM 0 HA ASN A 22 43.986 5.359 0.073 1.00 0.00 H new ATOM 0 HB2 ASN A 22 43.515 4.644 -2.114 1.00 0.00 H new ATOM 0 HB3 ASN A 22 42.290 3.500 -1.600 1.00 0.00 H new ATOM 0 HD21 ASN A 22 41.138 7.512 -1.573 1.00 0.00 H new ATOM 0 HD22 ASN A 22 42.769 7.078 -1.051 1.00 0.00 H new ATOM 330 N HIS A 23 41.208 3.958 1.242 1.00 0.00 N ATOM 331 CA HIS A 23 40.077 4.166 2.140 1.00 0.00 C ATOM 332 C HIS A 23 39.344 2.851 2.385 1.00 0.00 C ATOM 333 O HIS A 23 38.173 2.707 2.032 1.00 0.00 O ATOM 334 CB HIS A 23 39.112 5.188 1.535 1.00 0.00 C ATOM 335 CG HIS A 23 37.968 5.423 2.484 1.00 0.00 C ATOM 336 ND1 HIS A 23 36.647 5.413 2.065 1.00 0.00 N ATOM 337 CD2 HIS A 23 37.932 5.679 3.832 1.00 0.00 C ATOM 338 CE1 HIS A 23 35.878 5.656 3.142 1.00 0.00 C ATOM 339 NE2 HIS A 23 36.612 5.826 4.245 1.00 0.00 N ATOM 0 H HIS A 23 41.253 3.029 0.824 1.00 0.00 H new ATOM 0 HA HIS A 23 40.453 4.543 3.091 1.00 0.00 H new ATOM 0 HB2 HIS A 23 39.634 6.125 1.339 1.00 0.00 H new ATOM 0 HB3 HIS A 23 38.736 4.826 0.578 1.00 0.00 H new ATOM 0 HD2 HIS A 23 38.797 5.755 4.474 1.00 0.00 H new ATOM 0 HE1 HIS A 23 34.799 5.707 3.118 1.00 0.00 H new ATOM 0 HE2 HIS A 23 36.276 6.022 5.188 1.00 0.00 H new ATOM 347 N TYR A 24 40.042 1.894 2.988 1.00 0.00 N ATOM 348 CA TYR A 24 39.452 0.591 3.272 1.00 0.00 C ATOM 349 C TYR A 24 38.188 0.740 4.114 1.00 0.00 C ATOM 350 O TYR A 24 37.315 -0.128 4.097 1.00 0.00 O ATOM 351 CB TYR A 24 40.460 -0.287 4.015 1.00 0.00 C ATOM 352 CG TYR A 24 39.865 -1.658 4.239 1.00 0.00 C ATOM 353 CD1 TYR A 24 39.975 -2.646 3.236 1.00 0.00 C ATOM 354 CD2 TYR A 24 39.199 -1.952 5.450 1.00 0.00 C ATOM 355 CE1 TYR A 24 39.418 -3.927 3.443 1.00 0.00 C ATOM 356 CE2 TYR A 24 38.644 -3.233 5.657 1.00 0.00 C ATOM 357 CZ TYR A 24 38.753 -4.221 4.654 1.00 0.00 C ATOM 358 OH TYR A 24 38.224 -5.478 4.863 1.00 0.00 O ATOM 0 H TYR A 24 41.012 1.995 3.288 1.00 0.00 H new ATOM 0 HA TYR A 24 39.187 0.122 2.324 1.00 0.00 H new ATOM 0 HB2 TYR A 24 41.382 -0.369 3.439 1.00 0.00 H new ATOM 0 HB3 TYR A 24 40.721 0.169 4.970 1.00 0.00 H new ATOM 0 HD1 TYR A 24 40.485 -2.422 2.311 1.00 0.00 H new ATOM 0 HD2 TYR A 24 39.115 -1.197 6.217 1.00 0.00 H new ATOM 0 HE1 TYR A 24 39.500 -4.682 2.675 1.00 0.00 H new ATOM 0 HE2 TYR A 24 38.136 -3.458 6.583 1.00 0.00 H new ATOM 0 HH TYR A 24 37.802 -5.512 5.747 1.00 0.00 H new ATOM 368 N LEU A 25 38.096 1.842 4.850 1.00 0.00 N ATOM 369 CA LEU A 25 36.932 2.085 5.694 1.00 0.00 C ATOM 370 C LEU A 25 35.691 2.325 4.837 1.00 0.00 C ATOM 371 O LEU A 25 34.644 1.715 5.058 1.00 0.00 O ATOM 372 CB LEU A 25 37.181 3.299 6.602 1.00 0.00 C ATOM 373 CG LEU A 25 38.609 3.256 7.163 1.00 0.00 C ATOM 374 CD1 LEU A 25 38.779 4.379 8.190 1.00 0.00 C ATOM 375 CD2 LEU A 25 38.869 1.902 7.838 1.00 0.00 C ATOM 0 H LEU A 25 38.805 2.574 4.880 1.00 0.00 H new ATOM 0 HA LEU A 25 36.765 1.204 6.314 1.00 0.00 H new ATOM 0 HB2 LEU A 25 37.031 4.220 6.039 1.00 0.00 H new ATOM 0 HB3 LEU A 25 36.461 3.304 7.420 1.00 0.00 H new ATOM 0 HG LEU A 25 39.320 3.388 6.348 1.00 0.00 H new ATOM 0 HD11 LEU A 25 39.792 4.354 8.592 1.00 0.00 H new ATOM 0 HD12 LEU A 25 38.603 5.341 7.709 1.00 0.00 H new ATOM 0 HD13 LEU A 25 38.063 4.242 9.000 1.00 0.00 H new ATOM 0 HD21 LEU A 25 39.885 1.881 8.233 1.00 0.00 H new ATOM 0 HD22 LEU A 25 38.160 1.760 8.653 1.00 0.00 H new ATOM 0 HD23 LEU A 25 38.747 1.102 7.108 1.00 0.00 H new