USER MOD reduce.3.24.130724 H: found=0, std=0, add=126, rem=0, adj=4 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 14 LYS NZ :NH3+ -166:sc= -3.54! (180deg=-0.42) USER MOD Set 1.2: A 15 HIS : no HE2:sc= -4.44! C(o=-8!,f=-11!) USER MOD Single : A 11 HIS : no HD1:sc= -3.1! C(o=-3.1!,f=-6.5!) USER MOD Single : A 18 HIS : no HE2:sc= -1.89 K(o=-1.9,f=-2.8) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=-0.089) USER MOD Single : A 23 HIS : no HD1:sc= -1.05 K(o=-1.1,f=-1.9) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 137 N ARG A 10 50.963 14.516 0.358 1.00 0.00 N ATOM 138 CA ARG A 10 49.805 14.649 -0.518 1.00 0.00 C ATOM 139 C ARG A 10 49.229 13.278 -0.852 1.00 0.00 C ATOM 140 O ARG A 10 48.798 12.544 0.037 1.00 0.00 O ATOM 141 CB ARG A 10 50.200 15.384 -1.804 1.00 0.00 C ATOM 142 CG ARG A 10 50.640 16.811 -1.469 1.00 0.00 C ATOM 143 CD ARG A 10 50.978 17.552 -2.765 1.00 0.00 C ATOM 144 NE ARG A 10 51.423 18.938 -2.446 1.00 0.00 N ATOM 145 CZ ARG A 10 51.600 19.803 -3.407 1.00 0.00 C ATOM 146 NH1 ARG A 10 51.861 21.050 -3.124 1.00 0.00 N ATOM 147 NH2 ARG A 10 51.518 19.420 -4.652 1.00 0.00 N ATOM 0 HA ARG A 10 49.041 15.229 0.000 1.00 0.00 H new ATOM 0 HB2 ARG A 10 51.009 14.852 -2.304 1.00 0.00 H new ATOM 0 HB3 ARG A 10 49.357 15.406 -2.495 1.00 0.00 H new ATOM 0 HG2 ARG A 10 49.846 17.333 -0.934 1.00 0.00 H new ATOM 0 HG3 ARG A 10 51.508 16.791 -0.810 1.00 0.00 H new ATOM 0 HD2 ARG A 10 51.763 17.022 -3.305 1.00 0.00 H new ATOM 0 HD3 ARG A 10 50.106 17.580 -3.418 1.00 0.00 H new ATOM 0 HE ARG A 10 51.589 19.210 -1.477 1.00 0.00 H new ATOM 0 HH11 ARG A 10 51.927 21.349 -2.151 1.00 0.00 H new ATOM 0 HH12 ARG A 10 51.999 21.725 -3.876 1.00 0.00 H new ATOM 0 HH21 ARG A 10 51.316 18.445 -4.873 1.00 0.00 H new ATOM 0 HH22 ARG A 10 51.656 20.096 -5.404 1.00 0.00 H new ATOM 161 N HIS A 11 49.221 12.936 -2.136 1.00 0.00 N ATOM 162 CA HIS A 11 48.693 11.651 -2.572 1.00 0.00 C ATOM 163 C HIS A 11 49.703 10.573 -2.332 1.00 0.00 C ATOM 164 O HIS A 11 50.320 10.041 -3.254 1.00 0.00 O ATOM 165 CB HIS A 11 48.290 11.694 -4.046 1.00 0.00 C ATOM 166 CG HIS A 11 49.441 12.208 -4.867 1.00 0.00 C ATOM 167 ND1 HIS A 11 50.749 12.177 -4.406 1.00 0.00 N ATOM 168 CD2 HIS A 11 49.497 12.767 -6.120 1.00 0.00 C ATOM 169 CE1 HIS A 11 51.529 12.703 -5.367 1.00 0.00 C ATOM 170 NE2 HIS A 11 50.817 13.079 -6.433 1.00 0.00 N ATOM 0 H HIS A 11 49.572 13.528 -2.889 1.00 0.00 H new ATOM 0 HA HIS A 11 47.799 11.431 -1.989 1.00 0.00 H new ATOM 0 HB2 HIS A 11 48.004 10.698 -4.385 1.00 0.00 H new ATOM 0 HB3 HIS A 11 47.420 12.337 -4.177 1.00 0.00 H new ATOM 0 HD2 HIS A 11 48.647 12.938 -6.764 1.00 0.00 H new ATOM 0 HE1 HIS A 11 52.601 12.809 -5.287 1.00 0.00 H new ATOM 0 HE2 HIS A 11 51.166 13.504 -7.292 1.00 0.00 H new ATOM 178 N ALA A 12 49.829 10.271 -1.055 1.00 0.00 N ATOM 179 CA ALA A 12 50.741 9.257 -0.564 1.00 0.00 C ATOM 180 C ALA A 12 50.680 9.308 0.929 1.00 0.00 C ATOM 181 O ALA A 12 50.591 8.302 1.624 1.00 0.00 O ATOM 182 CB ALA A 12 52.050 9.672 -0.908 1.00 0.00 C ATOM 0 H ALA A 12 49.293 10.730 -0.319 1.00 0.00 H new ATOM 0 HA ALA A 12 50.497 8.273 -0.964 1.00 0.00 H new ATOM 0 HB1 ALA A 12 52.770 8.934 -0.555 1.00 0.00 H new ATOM 0 HB2 ALA A 12 52.129 9.767 -1.991 1.00 0.00 H new ATOM 0 HB3 ALA A 12 52.260 10.635 -0.443 1.00 0.00 H new ATOM 188 N ALA A 13 50.442 10.558 1.378 1.00 0.00 N ATOM 189 CA ALA A 13 50.032 10.700 2.726 1.00 0.00 C ATOM 190 C ALA A 13 48.749 9.888 2.572 1.00 0.00 C ATOM 191 O ALA A 13 48.005 9.583 3.505 1.00 0.00 O ATOM 192 CB ALA A 13 49.758 12.153 3.095 1.00 0.00 C ATOM 0 H ALA A 13 50.529 11.418 0.837 1.00 0.00 H new ATOM 0 HA ALA A 13 50.732 10.392 3.503 1.00 0.00 H new ATOM 0 HB1 ALA A 13 49.447 12.211 4.138 1.00 0.00 H new ATOM 0 HB2 ALA A 13 50.665 12.741 2.954 1.00 0.00 H new ATOM 0 HB3 ALA A 13 48.966 12.547 2.458 1.00 0.00 H new ATOM 198 N LYS A 14 48.612 9.497 1.246 1.00 0.00 N ATOM 199 CA LYS A 14 47.541 8.646 0.747 1.00 0.00 C ATOM 200 C LYS A 14 48.056 7.287 0.282 1.00 0.00 C ATOM 201 O LYS A 14 49.201 6.939 0.493 1.00 0.00 O ATOM 202 CB LYS A 14 47.038 9.343 -0.488 1.00 0.00 C ATOM 203 CG LYS A 14 45.663 8.808 -0.979 1.00 0.00 C ATOM 204 CD LYS A 14 44.799 9.964 -1.506 1.00 0.00 C ATOM 205 CE LYS A 14 43.553 9.398 -2.191 1.00 0.00 C ATOM 206 NZ LYS A 14 43.943 8.744 -3.471 1.00 0.00 N ATOM 0 H LYS A 14 49.266 9.786 0.518 1.00 0.00 H new ATOM 0 HA LYS A 14 46.801 8.489 1.531 1.00 0.00 H new ATOM 0 HB2 LYS A 14 46.953 10.411 -0.285 1.00 0.00 H new ATOM 0 HB3 LYS A 14 47.771 9.227 -1.286 1.00 0.00 H new ATOM 0 HG2 LYS A 14 45.813 8.069 -1.766 1.00 0.00 H new ATOM 0 HG3 LYS A 14 45.148 8.304 -0.161 1.00 0.00 H new ATOM 0 HD2 LYS A 14 44.509 10.620 -0.685 1.00 0.00 H new ATOM 0 HD3 LYS A 14 45.371 10.568 -2.210 1.00 0.00 H new ATOM 0 HE2 LYS A 14 43.061 8.678 -1.537 1.00 0.00 H new ATOM 0 HE3 LYS A 14 42.836 10.196 -2.382 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 43.094 8.572 -4.046 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 44.595 9.364 -3.993 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 44.414 7.839 -3.269 1.00 0.00 H new ATOM 220 N HIS A 15 47.169 6.561 -0.412 1.00 0.00 N ATOM 221 CA HIS A 15 47.471 5.245 -0.991 1.00 0.00 C ATOM 222 C HIS A 15 48.432 4.456 -0.125 1.00 0.00 C ATOM 223 O HIS A 15 49.058 3.506 -0.591 1.00 0.00 O ATOM 224 CB HIS A 15 48.080 5.420 -2.384 1.00 0.00 C ATOM 225 CG HIS A 15 47.147 6.227 -3.245 1.00 0.00 C ATOM 226 ND1 HIS A 15 47.426 7.535 -3.609 1.00 0.00 N ATOM 227 CD2 HIS A 15 45.941 5.924 -3.826 1.00 0.00 C ATOM 228 CE1 HIS A 15 46.408 7.968 -4.375 1.00 0.00 C ATOM 229 NE2 HIS A 15 45.477 7.026 -4.539 1.00 0.00 N ATOM 0 H HIS A 15 46.214 6.873 -0.589 1.00 0.00 H new ATOM 0 HA HIS A 15 46.535 4.691 -1.054 1.00 0.00 H new ATOM 0 HB2 HIS A 15 49.046 5.920 -2.309 1.00 0.00 H new ATOM 0 HB3 HIS A 15 48.259 4.446 -2.839 1.00 0.00 H new ATOM 0 HD1 HIS A 15 48.252 8.071 -3.344 1.00 0.00 H new ATOM 0 HD2 HIS A 15 45.430 4.976 -3.743 1.00 0.00 H new ATOM 0 HE1 HIS A 15 46.351 8.957 -4.805 1.00 0.00 H new ATOM 237 N ILE A 16 48.537 4.859 1.129 1.00 0.00 N ATOM 238 CA ILE A 16 49.409 4.218 2.072 1.00 0.00 C ATOM 239 C ILE A 16 49.380 4.966 3.345 1.00 0.00 C ATOM 240 O ILE A 16 49.149 4.420 4.422 1.00 0.00 O ATOM 241 CB ILE A 16 50.869 4.028 1.532 1.00 0.00 C ATOM 242 CG1 ILE A 16 51.852 3.653 2.698 1.00 0.00 C ATOM 243 CG2 ILE A 16 51.369 5.286 0.759 1.00 0.00 C ATOM 244 CD1 ILE A 16 52.566 4.879 3.314 1.00 0.00 C ATOM 0 H ILE A 16 48.013 5.645 1.515 1.00 0.00 H new ATOM 0 HA ILE A 16 49.040 3.207 2.241 1.00 0.00 H new ATOM 0 HB ILE A 16 50.850 3.201 0.823 1.00 0.00 H new ATOM 0 HG12 ILE A 16 51.297 3.134 3.479 1.00 0.00 H new ATOM 0 HG13 ILE A 16 52.601 2.956 2.322 1.00 0.00 H new ATOM 0 HG21 ILE A 16 52.384 5.114 0.401 1.00 0.00 H new ATOM 0 HG22 ILE A 16 50.713 5.476 -0.090 1.00 0.00 H new ATOM 0 HG23 ILE A 16 51.360 6.149 1.425 1.00 0.00 H new ATOM 0 HD11 ILE A 16 53.230 4.550 4.113 1.00 0.00 H new ATOM 0 HD12 ILE A 16 53.148 5.386 2.544 1.00 0.00 H new ATOM 0 HD13 ILE A 16 51.824 5.567 3.719 1.00 0.00 H new ATOM 256 N GLY A 17 49.512 6.223 3.187 1.00 0.00 N ATOM 257 CA GLY A 17 49.394 7.103 4.303 1.00 0.00 C ATOM 258 C GLY A 17 47.927 7.133 4.643 1.00 0.00 C ATOM 259 O GLY A 17 47.525 7.564 5.724 1.00 0.00 O ATOM 0 H GLY A 17 49.703 6.679 2.295 1.00 0.00 H new ATOM 0 HA2 GLY A 17 49.985 6.747 5.147 1.00 0.00 H new ATOM 0 HA3 GLY A 17 49.760 8.100 4.056 1.00 0.00 H new ATOM 263 N HIS A 18 47.113 6.618 3.688 1.00 0.00 N ATOM 264 CA HIS A 18 45.664 6.538 3.889 1.00 0.00 C ATOM 265 C HIS A 18 45.304 5.187 4.517 1.00 0.00 C ATOM 266 O HIS A 18 44.488 5.131 5.438 1.00 0.00 O ATOM 267 CB HIS A 18 44.912 6.707 2.537 1.00 0.00 C ATOM 268 CG HIS A 18 44.372 8.114 2.398 1.00 0.00 C ATOM 269 ND1 HIS A 18 44.968 9.198 3.023 1.00 0.00 N ATOM 270 CD2 HIS A 18 43.295 8.620 1.713 1.00 0.00 C ATOM 271 CE1 HIS A 18 44.253 10.293 2.704 1.00 0.00 C ATOM 272 NE2 HIS A 18 43.222 9.997 1.908 1.00 0.00 N ATOM 0 H HIS A 18 47.438 6.260 2.790 1.00 0.00 H new ATOM 0 HA HIS A 18 45.360 7.343 4.558 1.00 0.00 H new ATOM 0 HB2 HIS A 18 45.587 6.488 1.710 1.00 0.00 H new ATOM 0 HB3 HIS A 18 44.093 5.990 2.479 1.00 0.00 H new ATOM 0 HD1 HIS A 18 45.797 9.171 3.616 1.00 0.00 H new ATOM 0 HD2 HIS A 18 42.609 8.039 1.114 1.00 0.00 H new ATOM 0 HE1 HIS A 18 44.485 11.290 3.050 1.00 0.00 H new ATOM 280 N ALA A 19 45.900 4.099 4.015 1.00 0.00 N ATOM 281 CA ALA A 19 45.581 2.775 4.561 1.00 0.00 C ATOM 282 C ALA A 19 46.504 1.689 4.022 1.00 0.00 C ATOM 283 O ALA A 19 46.039 0.605 3.672 1.00 0.00 O ATOM 284 CB ALA A 19 44.150 2.413 4.196 1.00 0.00 C ATOM 0 H ALA A 19 46.583 4.105 3.257 1.00 0.00 H new ATOM 0 HA ALA A 19 45.713 2.829 5.642 1.00 0.00 H new ATOM 0 HB1 ALA A 19 43.909 1.430 4.600 1.00 0.00 H new ATOM 0 HB2 ALA A 19 43.469 3.154 4.615 1.00 0.00 H new ATOM 0 HB3 ALA A 19 44.045 2.395 3.111 1.00 0.00 H new ATOM 290 N ALA A 20 47.793 1.971 3.938 1.00 0.00 N ATOM 291 CA ALA A 20 48.738 0.986 3.420 1.00 0.00 C ATOM 292 C ALA A 20 48.466 0.705 1.938 1.00 0.00 C ATOM 293 O ALA A 20 49.315 0.141 1.246 1.00 0.00 O ATOM 294 CB ALA A 20 48.653 -0.306 4.235 1.00 0.00 C ATOM 0 H ALA A 20 48.209 2.860 4.216 1.00 0.00 H new ATOM 0 HA ALA A 20 49.746 1.390 3.511 1.00 0.00 H new ATOM 0 HB1 ALA A 20 49.362 -1.033 3.839 1.00 0.00 H new ATOM 0 HB2 ALA A 20 48.893 -0.095 5.277 1.00 0.00 H new ATOM 0 HB3 ALA A 20 47.643 -0.712 4.170 1.00 0.00 H new ATOM 300 N VAL A 21 47.282 1.101 1.450 1.00 0.00 N ATOM 301 CA VAL A 21 46.920 0.882 0.048 1.00 0.00 C ATOM 302 C VAL A 21 45.999 1.996 -0.445 1.00 0.00 C ATOM 303 O VAL A 21 46.079 2.400 -1.603 1.00 0.00 O ATOM 304 CB VAL A 21 46.189 -0.464 -0.132 1.00 0.00 C ATOM 305 CG1 VAL A 21 46.041 -0.769 -1.624 1.00 0.00 C ATOM 306 CG2 VAL A 21 46.994 -1.582 0.535 1.00 0.00 C ATOM 0 H VAL A 21 46.565 1.571 2.003 1.00 0.00 H new ATOM 0 HA VAL A 21 47.845 0.875 -0.529 1.00 0.00 H new ATOM 0 HB VAL A 21 45.203 -0.402 0.329 1.00 0.00 H new ATOM 0 HG11 VAL A 21 45.524 -1.720 -1.751 1.00 0.00 H new ATOM 0 HG12 VAL A 21 45.465 0.024 -2.102 1.00 0.00 H new ATOM 0 HG13 VAL A 21 47.028 -0.828 -2.083 1.00 0.00 H new ATOM 0 HG21 VAL A 21 46.474 -2.531 0.406 1.00 0.00 H new ATOM 0 HG22 VAL A 21 47.981 -1.643 0.076 1.00 0.00 H new ATOM 0 HG23 VAL A 21 47.101 -1.369 1.599 1.00 0.00 H new ATOM 316 N ASN A 22 45.131 2.477 0.455 1.00 0.00 N ATOM 317 CA ASN A 22 44.169 3.549 0.153 1.00 0.00 C ATOM 318 C ASN A 22 42.973 3.428 1.104 1.00 0.00 C ATOM 319 O ASN A 22 42.501 4.421 1.654 1.00 0.00 O ATOM 320 CB ASN A 22 43.693 3.485 -1.322 1.00 0.00 C ATOM 321 CG ASN A 22 42.353 4.214 -1.505 1.00 0.00 C ATOM 322 OD1 ASN A 22 42.212 5.358 -1.119 1.00 0.00 O ATOM 323 ND2 ASN A 22 41.360 3.593 -2.081 1.00 0.00 N ATOM 0 H ASN A 22 45.075 2.135 1.414 1.00 0.00 H new ATOM 0 HA ASN A 22 44.661 4.511 0.295 1.00 0.00 H new ATOM 0 HB2 ASN A 22 44.446 3.934 -1.970 1.00 0.00 H new ATOM 0 HB3 ASN A 22 43.589 2.444 -1.629 1.00 0.00 H new ATOM 0 HD21 ASN A 22 40.466 4.068 -2.207 1.00 0.00 H new ATOM 0 HD22 ASN A 22 41.478 2.633 -2.405 1.00 0.00 H new ATOM 330 N HIS A 23 42.492 2.201 1.284 1.00 0.00 N ATOM 331 CA HIS A 23 41.353 1.962 2.165 1.00 0.00 C ATOM 332 C HIS A 23 41.174 0.468 2.414 1.00 0.00 C ATOM 333 O HIS A 23 40.073 -0.066 2.270 1.00 0.00 O ATOM 334 CB HIS A 23 40.080 2.533 1.538 1.00 0.00 C ATOM 335 CG HIS A 23 38.937 2.391 2.505 1.00 0.00 C ATOM 336 ND1 HIS A 23 39.133 2.069 3.839 1.00 0.00 N ATOM 337 CD2 HIS A 23 37.580 2.524 2.348 1.00 0.00 C ATOM 338 CE1 HIS A 23 37.924 2.020 4.426 1.00 0.00 C ATOM 339 NE2 HIS A 23 36.942 2.290 3.561 1.00 0.00 N ATOM 0 H HIS A 23 42.868 1.365 0.837 1.00 0.00 H new ATOM 0 HA HIS A 23 41.543 2.458 3.117 1.00 0.00 H new ATOM 0 HB2 HIS A 23 40.227 3.583 1.283 1.00 0.00 H new ATOM 0 HB3 HIS A 23 39.852 2.009 0.610 1.00 0.00 H new ATOM 0 HD2 HIS A 23 37.083 2.773 1.422 1.00 0.00 H new ATOM 0 HE1 HIS A 23 37.766 1.790 5.469 1.00 0.00 H new ATOM 0 HE2 HIS A 23 35.940 2.318 3.750 1.00 0.00 H new ATOM 347 N TYR A 24 42.259 -0.201 2.790 1.00 0.00 N ATOM 348 CA TYR A 24 42.207 -1.633 3.059 1.00 0.00 C ATOM 349 C TYR A 24 41.310 -1.919 4.258 1.00 0.00 C ATOM 350 O TYR A 24 40.714 -2.992 4.359 1.00 0.00 O ATOM 351 CB TYR A 24 43.614 -2.166 3.333 1.00 0.00 C ATOM 352 CG TYR A 24 43.564 -3.667 3.486 1.00 0.00 C ATOM 353 CD1 TYR A 24 43.309 -4.240 4.751 1.00 0.00 C ATOM 354 CD2 TYR A 24 43.770 -4.499 2.362 1.00 0.00 C ATOM 355 CE1 TYR A 24 43.261 -5.644 4.893 1.00 0.00 C ATOM 356 CE2 TYR A 24 43.722 -5.902 2.505 1.00 0.00 C ATOM 357 CZ TYR A 24 43.468 -6.475 3.770 1.00 0.00 C ATOM 358 OH TYR A 24 43.376 -7.846 3.901 1.00 0.00 O ATOM 0 H TYR A 24 43.179 0.222 2.915 1.00 0.00 H new ATOM 0 HA TYR A 24 41.795 -2.133 2.183 1.00 0.00 H new ATOM 0 HB2 TYR A 24 44.282 -1.895 2.516 1.00 0.00 H new ATOM 0 HB3 TYR A 24 44.017 -1.711 4.238 1.00 0.00 H new ATOM 0 HD1 TYR A 24 43.151 -3.605 5.610 1.00 0.00 H new ATOM 0 HD2 TYR A 24 43.964 -4.061 1.394 1.00 0.00 H new ATOM 0 HE1 TYR A 24 43.066 -6.082 5.861 1.00 0.00 H new ATOM 0 HE2 TYR A 24 43.880 -6.538 1.646 1.00 0.00 H new ATOM 0 HH TYR A 24 43.545 -8.270 3.034 1.00 0.00 H new ATOM 368 N LEU A 25 41.221 -0.952 5.166 1.00 0.00 N ATOM 369 CA LEU A 25 40.395 -1.110 6.357 1.00 0.00 C ATOM 370 C LEU A 25 38.969 -1.491 5.964 1.00 0.00 C ATOM 371 O LEU A 25 38.493 -1.127 4.889 1.00 0.00 O ATOM 372 CB LEU A 25 40.397 0.202 7.160 1.00 0.00 C ATOM 373 CG LEU A 25 39.377 0.151 8.312 1.00 0.00 C ATOM 374 CD1 LEU A 25 39.570 -1.126 9.144 1.00 0.00 C ATOM 375 CD2 LEU A 25 39.576 1.380 9.206 1.00 0.00 C ATOM 0 H LEU A 25 41.707 -0.057 5.101 1.00 0.00 H new ATOM 0 HA LEU A 25 40.805 -1.908 6.976 1.00 0.00 H new ATOM 0 HB2 LEU A 25 41.394 0.384 7.561 1.00 0.00 H new ATOM 0 HB3 LEU A 25 40.162 1.036 6.499 1.00 0.00 H new ATOM 0 HG LEU A 25 38.369 0.147 7.898 1.00 0.00 H new ATOM 0 HD11 LEU A 25 38.841 -1.146 9.954 1.00 0.00 H new ATOM 0 HD12 LEU A 25 39.429 -2.000 8.508 1.00 0.00 H new ATOM 0 HD13 LEU A 25 40.577 -1.140 9.562 1.00 0.00 H new ATOM 0 HD21 LEU A 25 38.858 1.354 10.026 1.00 0.00 H new ATOM 0 HD22 LEU A 25 40.588 1.376 9.610 1.00 0.00 H new ATOM 0 HD23 LEU A 25 39.423 2.286 8.619 1.00 0.00 H new