USER MOD reduce.3.24.130724 H: found=0, std=0, add=126, rem=0, adj=1 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= -0.127 X(o=-0.13,f=-0.25) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -3.76! C(o=-3.8!,f=-4.7!) USER MOD Single : A 18 HIS : no HD1:sc= -1.82 X(o=-1.8,f=-2) USER MOD Single : A 22 ASN : amide:sc= -0.923 K(o=-0.92,f=-2!) USER MOD Single : A 23 HIS : no HD1:sc= -2.03! C(o=-2!,f=-1.9!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 137 N ARG A 10 53.406 13.817 0.695 1.00 0.00 N ATOM 138 CA ARG A 10 51.992 14.065 0.405 1.00 0.00 C ATOM 139 C ARG A 10 51.430 12.965 -0.486 1.00 0.00 C ATOM 140 O ARG A 10 50.482 13.186 -1.240 1.00 0.00 O ATOM 141 CB ARG A 10 51.812 15.422 -0.289 1.00 0.00 C ATOM 142 CG ARG A 10 52.190 16.561 0.669 1.00 0.00 C ATOM 143 CD ARG A 10 51.682 17.894 0.112 1.00 0.00 C ATOM 144 NE ARG A 10 50.197 17.849 -0.002 1.00 0.00 N ATOM 145 CZ ARG A 10 49.544 18.887 -0.448 1.00 0.00 C ATOM 146 NH1 ARG A 10 48.440 18.723 -1.123 1.00 0.00 N ATOM 147 NH2 ARG A 10 49.998 20.089 -0.222 1.00 0.00 N ATOM 0 HA ARG A 10 51.452 14.073 1.352 1.00 0.00 H new ATOM 0 HB2 ARG A 10 52.434 15.467 -1.183 1.00 0.00 H new ATOM 0 HB3 ARG A 10 50.778 15.538 -0.614 1.00 0.00 H new ATOM 0 HG2 ARG A 10 51.759 16.379 1.653 1.00 0.00 H new ATOM 0 HG3 ARG A 10 53.272 16.598 0.797 1.00 0.00 H new ATOM 0 HD2 ARG A 10 51.983 18.712 0.766 1.00 0.00 H new ATOM 0 HD3 ARG A 10 52.127 18.086 -0.864 1.00 0.00 H new ATOM 0 HE ARG A 10 49.690 17.006 0.269 1.00 0.00 H new ATOM 0 HH11 ARG A 10 48.087 17.783 -1.302 1.00 0.00 H new ATOM 0 HH12 ARG A 10 47.930 19.535 -1.471 1.00 0.00 H new ATOM 0 HH21 ARG A 10 50.863 20.217 0.303 1.00 0.00 H new ATOM 0 HH22 ARG A 10 49.488 20.901 -0.570 1.00 0.00 H new ATOM 161 N HIS A 11 52.013 11.774 -0.386 1.00 0.00 N ATOM 162 CA HIS A 11 51.556 10.639 -1.182 1.00 0.00 C ATOM 163 C HIS A 11 51.958 9.346 -0.538 1.00 0.00 C ATOM 164 O HIS A 11 52.996 9.260 0.113 1.00 0.00 O ATOM 165 CB HIS A 11 52.103 10.717 -2.610 1.00 0.00 C ATOM 166 CG HIS A 11 51.383 9.726 -3.488 1.00 0.00 C ATOM 167 ND1 HIS A 11 50.022 9.812 -3.733 1.00 0.00 N ATOM 168 CD2 HIS A 11 51.821 8.627 -4.184 1.00 0.00 C ATOM 169 CE1 HIS A 11 49.691 8.792 -4.546 1.00 0.00 C ATOM 170 NE2 HIS A 11 50.750 8.039 -4.851 1.00 0.00 N ATOM 0 H HIS A 11 52.797 11.570 0.234 1.00 0.00 H new ATOM 0 HA HIS A 11 50.468 10.678 -1.231 1.00 0.00 H new ATOM 0 HB2 HIS A 11 51.975 11.725 -3.004 1.00 0.00 H new ATOM 0 HB3 HIS A 11 53.173 10.508 -2.611 1.00 0.00 H new ATOM 0 HD2 HIS A 11 52.841 8.273 -4.210 1.00 0.00 H new ATOM 0 HE1 HIS A 11 48.691 8.605 -4.908 1.00 0.00 H new ATOM 0 HE2 HIS A 11 50.770 7.210 -5.445 1.00 0.00 H new ATOM 178 N ALA A 12 51.070 8.366 -0.722 1.00 0.00 N ATOM 179 CA ALA A 12 51.194 7.020 -0.169 1.00 0.00 C ATOM 180 C ALA A 12 50.980 7.056 1.312 1.00 0.00 C ATOM 181 O ALA A 12 50.284 6.220 1.881 1.00 0.00 O ATOM 182 CB ALA A 12 52.503 6.546 -0.350 1.00 0.00 C ATOM 0 H ALA A 12 50.223 8.493 -1.275 1.00 0.00 H new ATOM 0 HA ALA A 12 50.461 6.388 -0.670 1.00 0.00 H new ATOM 0 HB1 ALA A 12 52.587 5.542 0.065 1.00 0.00 H new ATOM 0 HB2 ALA A 12 52.736 6.519 -1.414 1.00 0.00 H new ATOM 0 HB3 ALA A 12 53.203 7.209 0.158 1.00 0.00 H new ATOM 188 N ALA A 13 51.386 8.202 1.898 1.00 0.00 N ATOM 189 CA ALA A 13 50.930 8.445 3.212 1.00 0.00 C ATOM 190 C ALA A 13 49.447 8.492 2.843 1.00 0.00 C ATOM 191 O ALA A 13 48.539 8.667 3.655 1.00 0.00 O ATOM 192 CB ALA A 13 51.433 9.775 3.758 1.00 0.00 C ATOM 0 H ALA A 13 51.991 8.912 1.485 1.00 0.00 H new ATOM 0 HA ALA A 13 51.233 7.745 3.990 1.00 0.00 H new ATOM 0 HB1 ALA A 13 51.057 9.918 4.771 1.00 0.00 H new ATOM 0 HB2 ALA A 13 52.523 9.773 3.773 1.00 0.00 H new ATOM 0 HB3 ALA A 13 51.080 10.586 3.122 1.00 0.00 H new ATOM 198 N LYS A 14 49.299 8.239 1.480 1.00 0.00 N ATOM 199 CA LYS A 14 48.010 8.148 0.798 1.00 0.00 C ATOM 200 C LYS A 14 47.764 6.753 0.241 1.00 0.00 C ATOM 201 O LYS A 14 48.506 5.834 0.506 1.00 0.00 O ATOM 202 CB LYS A 14 48.108 9.064 -0.402 1.00 0.00 C ATOM 203 CG LYS A 14 46.724 9.393 -1.034 1.00 0.00 C ATOM 204 CD LYS A 14 46.684 10.856 -1.502 1.00 0.00 C ATOM 205 CE LYS A 14 45.376 11.114 -2.255 1.00 0.00 C ATOM 206 NZ LYS A 14 45.295 12.553 -2.631 1.00 0.00 N ATOM 0 H LYS A 14 50.094 8.098 0.857 1.00 0.00 H new ATOM 0 HA LYS A 14 47.215 8.400 1.499 1.00 0.00 H new ATOM 0 HB2 LYS A 14 48.595 9.993 -0.104 1.00 0.00 H new ATOM 0 HB3 LYS A 14 48.744 8.599 -1.156 1.00 0.00 H new ATOM 0 HG2 LYS A 14 46.535 8.729 -1.878 1.00 0.00 H new ATOM 0 HG3 LYS A 14 45.933 9.216 -0.306 1.00 0.00 H new ATOM 0 HD2 LYS A 14 46.761 11.526 -0.645 1.00 0.00 H new ATOM 0 HD3 LYS A 14 47.536 11.066 -2.149 1.00 0.00 H new ATOM 0 HE2 LYS A 14 45.329 10.491 -3.148 1.00 0.00 H new ATOM 0 HE3 LYS A 14 44.525 10.842 -1.631 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 44.407 12.729 -3.143 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 45.321 13.138 -1.772 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 46.100 12.798 -3.242 1.00 0.00 H new ATOM 220 N HIS A 15 46.715 6.651 -0.586 1.00 0.00 N ATOM 221 CA HIS A 15 46.336 5.404 -1.261 1.00 0.00 C ATOM 222 C HIS A 15 46.628 4.187 -0.402 1.00 0.00 C ATOM 223 O HIS A 15 46.718 3.071 -0.907 1.00 0.00 O ATOM 224 CB HIS A 15 47.096 5.284 -2.585 1.00 0.00 C ATOM 225 CG HIS A 15 46.530 4.146 -3.393 1.00 0.00 C ATOM 226 ND1 HIS A 15 45.321 4.245 -4.061 1.00 0.00 N ATOM 227 CD2 HIS A 15 47.000 2.882 -3.649 1.00 0.00 C ATOM 228 CE1 HIS A 15 45.103 3.071 -4.682 1.00 0.00 C ATOM 229 NE2 HIS A 15 46.096 2.204 -4.463 1.00 0.00 N ATOM 0 H HIS A 15 46.102 7.436 -0.806 1.00 0.00 H new ATOM 0 HA HIS A 15 45.262 5.439 -1.444 1.00 0.00 H new ATOM 0 HB2 HIS A 15 47.018 6.215 -3.146 1.00 0.00 H new ATOM 0 HB3 HIS A 15 48.156 5.115 -2.393 1.00 0.00 H new ATOM 0 HD2 HIS A 15 47.929 2.476 -3.276 1.00 0.00 H new ATOM 0 HE1 HIS A 15 44.232 2.856 -5.284 1.00 0.00 H new ATOM 0 HE2 HIS A 15 46.175 1.250 -4.816 1.00 0.00 H new ATOM 237 N ILE A 16 46.765 4.423 0.894 1.00 0.00 N ATOM 238 CA ILE A 16 47.044 3.377 1.840 1.00 0.00 C ATOM 239 C ILE A 16 47.273 3.975 3.176 1.00 0.00 C ATOM 240 O ILE A 16 46.676 3.586 4.180 1.00 0.00 O ATOM 241 CB ILE A 16 48.230 2.456 1.405 1.00 0.00 C ATOM 242 CG1 ILE A 16 48.724 1.597 2.608 1.00 0.00 C ATOM 243 CG2 ILE A 16 49.416 3.298 0.853 1.00 0.00 C ATOM 244 CD1 ILE A 16 49.281 0.251 2.118 1.00 0.00 C ATOM 0 H ILE A 16 46.684 5.350 1.311 1.00 0.00 H new ATOM 0 HA ILE A 16 46.174 2.721 1.882 1.00 0.00 H new ATOM 0 HB ILE A 16 47.866 1.798 0.616 1.00 0.00 H new ATOM 0 HG12 ILE A 16 49.495 2.138 3.156 1.00 0.00 H new ATOM 0 HG13 ILE A 16 47.901 1.425 3.302 1.00 0.00 H new ATOM 0 HG21 ILE A 16 50.228 2.633 0.558 1.00 0.00 H new ATOM 0 HG22 ILE A 16 49.083 3.871 -0.012 1.00 0.00 H new ATOM 0 HG23 ILE A 16 49.769 3.980 1.626 1.00 0.00 H new ATOM 0 HD11 ILE A 16 49.621 -0.335 2.972 1.00 0.00 H new ATOM 0 HD12 ILE A 16 48.499 -0.296 1.591 1.00 0.00 H new ATOM 0 HD13 ILE A 16 50.118 0.428 1.443 1.00 0.00 H new ATOM 256 N GLY A 17 48.052 4.980 3.148 1.00 0.00 N ATOM 257 CA GLY A 17 48.287 5.744 4.330 1.00 0.00 C ATOM 258 C GLY A 17 47.030 6.545 4.548 1.00 0.00 C ATOM 259 O GLY A 17 46.790 7.089 5.626 1.00 0.00 O ATOM 0 H GLY A 17 48.548 5.306 2.318 1.00 0.00 H new ATOM 0 HA2 GLY A 17 48.492 5.096 5.182 1.00 0.00 H new ATOM 0 HA3 GLY A 17 49.152 6.396 4.210 1.00 0.00 H new ATOM 263 N HIS A 18 46.190 6.575 3.485 1.00 0.00 N ATOM 264 CA HIS A 18 44.907 7.278 3.547 1.00 0.00 C ATOM 265 C HIS A 18 43.812 6.313 4.014 1.00 0.00 C ATOM 266 O HIS A 18 42.980 6.680 4.843 1.00 0.00 O ATOM 267 CB HIS A 18 44.539 7.866 2.154 1.00 0.00 C ATOM 268 CG HIS A 18 44.836 9.349 2.096 1.00 0.00 C ATOM 269 ND1 HIS A 18 44.175 10.198 1.222 1.00 0.00 N ATOM 270 CD2 HIS A 18 45.711 10.143 2.798 1.00 0.00 C ATOM 271 CE1 HIS A 18 44.657 11.438 1.417 1.00 0.00 C ATOM 272 NE2 HIS A 18 45.595 11.462 2.368 1.00 0.00 N ATOM 0 H HIS A 18 46.383 6.124 2.591 1.00 0.00 H new ATOM 0 HA HIS A 18 44.991 8.100 4.258 1.00 0.00 H new ATOM 0 HB2 HIS A 18 45.101 7.348 1.377 1.00 0.00 H new ATOM 0 HB3 HIS A 18 43.482 7.695 1.951 1.00 0.00 H new ATOM 0 HD2 HIS A 18 46.386 9.796 3.566 1.00 0.00 H new ATOM 0 HE1 HIS A 18 44.326 12.309 0.871 1.00 0.00 H new ATOM 0 HE2 HIS A 18 46.114 12.272 2.706 1.00 0.00 H new ATOM 280 N ALA A 19 43.802 5.084 3.479 1.00 0.00 N ATOM 281 CA ALA A 19 42.765 4.127 3.879 1.00 0.00 C ATOM 282 C ALA A 19 43.031 2.729 3.336 1.00 0.00 C ATOM 283 O ALA A 19 42.105 2.060 2.879 1.00 0.00 O ATOM 284 CB ALA A 19 41.415 4.598 3.356 1.00 0.00 C ATOM 0 H ALA A 19 44.474 4.739 2.793 1.00 0.00 H new ATOM 0 HA ALA A 19 42.771 4.078 4.968 1.00 0.00 H new ATOM 0 HB1 ALA A 19 40.642 3.888 3.652 1.00 0.00 H new ATOM 0 HB2 ALA A 19 41.186 5.579 3.772 1.00 0.00 H new ATOM 0 HB3 ALA A 19 41.449 4.665 2.269 1.00 0.00 H new ATOM 290 N ALA A 20 44.278 2.291 3.369 1.00 0.00 N ATOM 291 CA ALA A 20 44.615 0.968 2.856 1.00 0.00 C ATOM 292 C ALA A 20 44.432 0.917 1.335 1.00 0.00 C ATOM 293 O ALA A 20 44.951 0.018 0.674 1.00 0.00 O ATOM 294 CB ALA A 20 43.749 -0.097 3.536 1.00 0.00 C ATOM 0 H ALA A 20 45.067 2.821 3.740 1.00 0.00 H new ATOM 0 HA ALA A 20 45.662 0.764 3.081 1.00 0.00 H new ATOM 0 HB1 ALA A 20 44.009 -1.081 3.146 1.00 0.00 H new ATOM 0 HB2 ALA A 20 43.924 -0.076 4.612 1.00 0.00 H new ATOM 0 HB3 ALA A 20 42.697 0.107 3.335 1.00 0.00 H new ATOM 300 N VAL A 21 43.694 1.890 0.780 1.00 0.00 N ATOM 301 CA VAL A 21 43.456 1.940 -0.664 1.00 0.00 C ATOM 302 C VAL A 21 43.307 3.386 -1.132 1.00 0.00 C ATOM 303 O VAL A 21 43.712 3.722 -2.242 1.00 0.00 O ATOM 304 CB VAL A 21 42.173 1.175 -1.041 1.00 0.00 C ATOM 305 CG1 VAL A 21 42.062 1.080 -2.564 1.00 0.00 C ATOM 306 CG2 VAL A 21 42.220 -0.235 -0.448 1.00 0.00 C ATOM 0 H VAL A 21 43.256 2.646 1.307 1.00 0.00 H new ATOM 0 HA VAL A 21 44.314 1.475 -1.150 1.00 0.00 H new ATOM 0 HB VAL A 21 41.309 1.707 -0.644 1.00 0.00 H new ATOM 0 HG11 VAL A 21 41.154 0.539 -2.830 1.00 0.00 H new ATOM 0 HG12 VAL A 21 42.024 2.083 -2.989 1.00 0.00 H new ATOM 0 HG13 VAL A 21 42.929 0.551 -2.960 1.00 0.00 H new ATOM 0 HG21 VAL A 21 41.311 -0.773 -0.717 1.00 0.00 H new ATOM 0 HG22 VAL A 21 43.086 -0.767 -0.842 1.00 0.00 H new ATOM 0 HG23 VAL A 21 42.296 -0.171 0.637 1.00 0.00 H new ATOM 316 N ASN A 22 42.721 4.224 -0.267 1.00 0.00 N ATOM 317 CA ASN A 22 42.497 5.651 -0.556 1.00 0.00 C ATOM 318 C ASN A 22 41.323 6.157 0.290 1.00 0.00 C ATOM 319 O ASN A 22 41.396 7.229 0.891 1.00 0.00 O ATOM 320 CB ASN A 22 42.212 5.885 -2.065 1.00 0.00 C ATOM 321 CG ASN A 22 41.474 7.213 -2.291 1.00 0.00 C ATOM 322 OD1 ASN A 22 41.634 8.147 -1.531 1.00 0.00 O ATOM 323 ND2 ASN A 22 40.669 7.333 -3.310 1.00 0.00 N ATOM 0 H ASN A 22 42.388 3.935 0.653 1.00 0.00 H new ATOM 0 HA ASN A 22 43.401 6.204 -0.303 1.00 0.00 H new ATOM 0 HB2 ASN A 22 43.151 5.889 -2.619 1.00 0.00 H new ATOM 0 HB3 ASN A 22 41.614 5.062 -2.457 1.00 0.00 H new ATOM 0 HD21 ASN A 22 40.174 8.211 -3.468 1.00 0.00 H new ATOM 0 HD22 ASN A 22 40.534 6.549 -3.949 1.00 0.00 H new ATOM 330 N HIS A 23 40.245 5.378 0.326 1.00 0.00 N ATOM 331 CA HIS A 23 39.065 5.756 1.096 1.00 0.00 C ATOM 332 C HIS A 23 38.161 4.541 1.321 1.00 0.00 C ATOM 333 O HIS A 23 38.567 3.568 1.955 1.00 0.00 O ATOM 334 CB HIS A 23 38.296 6.857 0.359 1.00 0.00 C ATOM 335 CG HIS A 23 37.139 7.315 1.204 1.00 0.00 C ATOM 336 ND1 HIS A 23 37.269 7.566 2.561 1.00 0.00 N ATOM 337 CD2 HIS A 23 35.825 7.573 0.898 1.00 0.00 C ATOM 338 CE1 HIS A 23 36.064 7.955 3.018 1.00 0.00 C ATOM 339 NE2 HIS A 23 35.149 7.977 2.045 1.00 0.00 N ATOM 0 H HIS A 23 40.165 4.488 -0.165 1.00 0.00 H new ATOM 0 HA HIS A 23 39.385 6.132 2.068 1.00 0.00 H new ATOM 0 HB2 HIS A 23 38.958 7.696 0.145 1.00 0.00 H new ATOM 0 HB3 HIS A 23 37.935 6.483 -0.599 1.00 0.00 H new ATOM 0 HD2 HIS A 23 35.384 7.477 -0.083 1.00 0.00 H new ATOM 0 HE1 HIS A 23 35.862 8.217 4.046 1.00 0.00 H new ATOM 0 HE2 HIS A 23 34.165 8.235 2.126 1.00 0.00 H new ATOM 347 N TYR A 24 36.938 4.602 0.802 1.00 0.00 N ATOM 348 CA TYR A 24 35.996 3.500 0.958 1.00 0.00 C ATOM 349 C TYR A 24 35.823 3.152 2.434 1.00 0.00 C ATOM 350 O TYR A 24 35.348 2.069 2.776 1.00 0.00 O ATOM 351 CB TYR A 24 36.496 2.271 0.193 1.00 0.00 C ATOM 352 CG TYR A 24 35.413 1.214 0.165 1.00 0.00 C ATOM 353 CD1 TYR A 24 34.319 1.355 -0.717 1.00 0.00 C ATOM 354 CD2 TYR A 24 35.493 0.089 1.016 1.00 0.00 C ATOM 355 CE1 TYR A 24 33.306 0.371 -0.748 1.00 0.00 C ATOM 356 CE2 TYR A 24 34.480 -0.894 0.986 1.00 0.00 C ATOM 357 CZ TYR A 24 33.386 -0.753 0.103 1.00 0.00 C ATOM 358 OH TYR A 24 32.366 -1.683 0.115 1.00 0.00 O ATOM 0 H TYR A 24 36.579 5.397 0.274 1.00 0.00 H new ATOM 0 HA TYR A 24 35.032 3.808 0.553 1.00 0.00 H new ATOM 0 HB2 TYR A 24 36.771 2.551 -0.824 1.00 0.00 H new ATOM 0 HB3 TYR A 24 37.393 1.874 0.669 1.00 0.00 H new ATOM 0 HD1 TYR A 24 34.257 2.215 -1.368 1.00 0.00 H new ATOM 0 HD2 TYR A 24 36.330 -0.019 1.690 1.00 0.00 H new ATOM 0 HE1 TYR A 24 32.470 0.478 -1.423 1.00 0.00 H new ATOM 0 HE2 TYR A 24 34.541 -1.753 1.638 1.00 0.00 H new ATOM 0 HH TYR A 24 32.579 -2.394 0.755 1.00 0.00 H new ATOM 368 N LEU A 25 36.213 4.078 3.304 1.00 0.00 N ATOM 369 CA LEU A 25 36.099 3.863 4.744 1.00 0.00 C ATOM 370 C LEU A 25 36.229 5.188 5.490 1.00 0.00 C ATOM 371 O LEU A 25 35.229 5.829 5.814 1.00 0.00 O ATOM 372 CB LEU A 25 37.195 2.894 5.213 1.00 0.00 C ATOM 373 CG LEU A 25 36.918 2.415 6.661 1.00 0.00 C ATOM 374 CD1 LEU A 25 35.933 1.235 6.666 1.00 0.00 C ATOM 375 CD2 LEU A 25 38.229 1.961 7.315 1.00 0.00 C ATOM 0 H LEU A 25 36.609 4.980 3.040 1.00 0.00 H new ATOM 0 HA LEU A 25 35.120 3.434 4.958 1.00 0.00 H new ATOM 0 HB2 LEU A 25 37.240 2.036 4.543 1.00 0.00 H new ATOM 0 HB3 LEU A 25 38.167 3.386 5.167 1.00 0.00 H new ATOM 0 HG LEU A 25 36.485 3.247 7.217 1.00 0.00 H new ATOM 0 HD11 LEU A 25 35.753 0.915 7.692 1.00 0.00 H new ATOM 0 HD12 LEU A 25 34.992 1.545 6.212 1.00 0.00 H new ATOM 0 HD13 LEU A 25 36.355 0.407 6.097 1.00 0.00 H new ATOM 0 HD21 LEU A 25 38.031 1.625 8.333 1.00 0.00 H new ATOM 0 HD22 LEU A 25 38.658 1.141 6.739 1.00 0.00 H new ATOM 0 HD23 LEU A 25 38.931 2.794 7.338 1.00 0.00 H new