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 22 ASN : amide:sc= -8.33! C(o=-19!,f=-21!) USER MOD Set 1.2: A 23 HIS : no HE2:sc= -10.9! C(o=-19!,f=-23!) USER MOD Set 2.1: A 11 HIS : no HD1:sc= -0.387 X(o=-1.1,f=-0.78) USER MOD Set 2.2: A 15 HIS : no HD1:sc= -0.749 X(o=-1.1,f=-1.5) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 HIS : no HD1:sc= -2.01 X(o=-2,f=-2.1) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 137 N ARG A 10 51.715 14.747 0.331 1.00 0.00 N ATOM 138 CA ARG A 10 50.456 14.912 -0.387 1.00 0.00 C ATOM 139 C ARG A 10 50.124 13.642 -1.163 1.00 0.00 C ATOM 140 O ARG A 10 49.073 13.538 -1.792 1.00 0.00 O ATOM 141 CB ARG A 10 50.556 16.111 -1.344 1.00 0.00 C ATOM 142 CG ARG A 10 49.158 16.564 -1.785 1.00 0.00 C ATOM 143 CD ARG A 10 49.274 17.854 -2.600 1.00 0.00 C ATOM 144 NE ARG A 10 47.968 18.147 -3.255 1.00 0.00 N ATOM 145 CZ ARG A 10 47.765 19.307 -3.820 1.00 0.00 C ATOM 146 NH1 ARG A 10 47.902 19.435 -5.111 1.00 0.00 N ATOM 147 NH2 ARG A 10 47.427 20.336 -3.092 1.00 0.00 N ATOM 0 HA ARG A 10 49.658 15.099 0.331 1.00 0.00 H new ATOM 0 HB2 ARG A 10 51.073 16.935 -0.852 1.00 0.00 H new ATOM 0 HB3 ARG A 10 51.149 15.839 -2.217 1.00 0.00 H new ATOM 0 HG2 ARG A 10 48.683 15.785 -2.382 1.00 0.00 H new ATOM 0 HG3 ARG A 10 48.525 16.728 -0.913 1.00 0.00 H new ATOM 0 HD2 ARG A 10 49.562 18.682 -1.952 1.00 0.00 H new ATOM 0 HD3 ARG A 10 50.056 17.752 -3.353 1.00 0.00 H new ATOM 0 HE ARG A 10 47.232 17.441 -3.262 1.00 0.00 H new ATOM 0 HH11 ARG A 10 48.167 18.630 -5.678 1.00 0.00 H new ATOM 0 HH12 ARG A 10 47.744 20.340 -5.553 1.00 0.00 H new ATOM 0 HH21 ARG A 10 47.322 20.234 -2.083 1.00 0.00 H new ATOM 0 HH22 ARG A 10 47.268 21.242 -3.532 1.00 0.00 H new ATOM 161 N HIS A 11 51.028 12.670 -1.097 1.00 0.00 N ATOM 162 CA HIS A 11 50.825 11.399 -1.786 1.00 0.00 C ATOM 163 C HIS A 11 51.577 10.300 -1.095 1.00 0.00 C ATOM 164 O HIS A 11 52.654 10.519 -0.546 1.00 0.00 O ATOM 165 CB HIS A 11 51.255 11.504 -3.252 1.00 0.00 C ATOM 166 CG HIS A 11 50.800 10.284 -4.005 1.00 0.00 C ATOM 167 ND1 HIS A 11 49.589 10.240 -4.677 1.00 0.00 N ATOM 168 CD2 HIS A 11 51.384 9.056 -4.202 1.00 0.00 C ATOM 169 CE1 HIS A 11 49.483 9.024 -5.241 1.00 0.00 C ATOM 170 NE2 HIS A 11 50.550 8.263 -4.983 1.00 0.00 N ATOM 0 H HIS A 11 51.903 12.736 -0.577 1.00 0.00 H new ATOM 0 HA HIS A 11 49.762 11.160 -1.757 1.00 0.00 H new ATOM 0 HB2 HIS A 11 50.829 12.400 -3.702 1.00 0.00 H new ATOM 0 HB3 HIS A 11 52.339 11.599 -3.317 1.00 0.00 H new ATOM 0 HD2 HIS A 11 52.344 8.753 -3.810 1.00 0.00 H new ATOM 0 HE1 HIS A 11 48.638 8.702 -5.831 1.00 0.00 H new ATOM 0 HE2 HIS A 11 50.717 7.306 -5.292 1.00 0.00 H new ATOM 178 N ALA A 12 50.938 9.128 -1.121 1.00 0.00 N ATOM 179 CA ALA A 12 51.423 7.902 -0.489 1.00 0.00 C ATOM 180 C ALA A 12 51.320 8.021 1.000 1.00 0.00 C ATOM 181 O ALA A 12 50.887 7.101 1.690 1.00 0.00 O ATOM 182 CB ALA A 12 52.790 7.733 -0.758 1.00 0.00 C ATOM 0 H ALA A 12 50.044 9.004 -1.596 1.00 0.00 H new ATOM 0 HA ALA A 12 50.828 7.074 -0.874 1.00 0.00 H new ATOM 0 HB1 ALA A 12 53.144 6.818 -0.284 1.00 0.00 H new ATOM 0 HB2 ALA A 12 52.943 7.666 -1.835 1.00 0.00 H new ATOM 0 HB3 ALA A 12 53.346 8.584 -0.364 1.00 0.00 H new ATOM 188 N ALA A 13 51.486 9.278 1.463 1.00 0.00 N ATOM 189 CA ALA A 13 51.089 9.529 2.794 1.00 0.00 C ATOM 190 C ALA A 13 49.613 9.198 2.569 1.00 0.00 C ATOM 191 O ALA A 13 48.754 9.229 3.451 1.00 0.00 O ATOM 192 CB ALA A 13 51.300 10.984 3.192 1.00 0.00 C ATOM 0 H ALA A 13 51.871 10.067 0.944 1.00 0.00 H new ATOM 0 HA ALA A 13 51.611 8.993 3.587 1.00 0.00 H new ATOM 0 HB1 ALA A 13 50.980 11.129 4.224 1.00 0.00 H new ATOM 0 HB2 ALA A 13 52.356 11.237 3.100 1.00 0.00 H new ATOM 0 HB3 ALA A 13 50.715 11.629 2.537 1.00 0.00 H new ATOM 198 N LYS A 14 49.423 8.799 1.246 1.00 0.00 N ATOM 199 CA LYS A 14 48.145 8.351 0.700 1.00 0.00 C ATOM 200 C LYS A 14 48.193 6.890 0.272 1.00 0.00 C ATOM 201 O LYS A 14 49.151 6.193 0.531 1.00 0.00 O ATOM 202 CB LYS A 14 47.932 9.154 -0.568 1.00 0.00 C ATOM 203 CG LYS A 14 46.467 9.097 -1.088 1.00 0.00 C ATOM 204 CD LYS A 14 46.040 10.465 -1.642 1.00 0.00 C ATOM 205 CE LYS A 14 44.674 10.337 -2.319 1.00 0.00 C ATOM 206 NZ LYS A 14 44.274 11.656 -2.886 1.00 0.00 N ATOM 0 H LYS A 14 50.177 8.793 0.559 1.00 0.00 H new ATOM 0 HA LYS A 14 47.368 8.475 1.454 1.00 0.00 H new ATOM 0 HB2 LYS A 14 48.205 10.193 -0.383 1.00 0.00 H new ATOM 0 HB3 LYS A 14 48.601 8.781 -1.344 1.00 0.00 H new ATOM 0 HG2 LYS A 14 46.380 8.339 -1.867 1.00 0.00 H new ATOM 0 HG3 LYS A 14 45.799 8.801 -0.279 1.00 0.00 H new ATOM 0 HD2 LYS A 14 45.991 11.197 -0.836 1.00 0.00 H new ATOM 0 HD3 LYS A 14 46.779 10.827 -2.356 1.00 0.00 H new ATOM 0 HE2 LYS A 14 44.717 9.588 -3.109 1.00 0.00 H new ATOM 0 HE3 LYS A 14 43.930 9.998 -1.598 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 43.345 11.569 -3.346 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 44.217 12.359 -2.122 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 44.980 11.961 -3.586 1.00 0.00 H new ATOM 220 N HIS A 15 47.137 6.478 -0.441 1.00 0.00 N ATOM 221 CA HIS A 15 47.009 5.120 -0.985 1.00 0.00 C ATOM 222 C HIS A 15 47.661 4.087 -0.084 1.00 0.00 C ATOM 223 O HIS A 15 47.990 2.989 -0.527 1.00 0.00 O ATOM 224 CB HIS A 15 47.649 5.058 -2.373 1.00 0.00 C ATOM 225 CG HIS A 15 46.908 5.972 -3.308 1.00 0.00 C ATOM 226 ND1 HIS A 15 45.571 6.292 -3.125 1.00 0.00 N ATOM 227 CD2 HIS A 15 47.302 6.643 -4.439 1.00 0.00 C ATOM 228 CE1 HIS A 15 45.212 7.120 -4.123 1.00 0.00 C ATOM 229 NE2 HIS A 15 46.230 7.367 -4.952 1.00 0.00 N ATOM 0 H HIS A 15 46.343 7.081 -0.658 1.00 0.00 H new ATOM 0 HA HIS A 15 45.946 4.888 -1.049 1.00 0.00 H new ATOM 0 HB2 HIS A 15 48.697 5.351 -2.315 1.00 0.00 H new ATOM 0 HB3 HIS A 15 47.625 4.036 -2.751 1.00 0.00 H new ATOM 0 HD2 HIS A 15 48.294 6.613 -4.866 1.00 0.00 H new ATOM 0 HE1 HIS A 15 44.222 7.534 -4.240 1.00 0.00 H new ATOM 0 HE2 HIS A 15 46.223 7.959 -5.783 1.00 0.00 H new ATOM 237 N ILE A 16 47.832 4.454 1.174 1.00 0.00 N ATOM 238 CA ILE A 16 48.434 3.591 2.153 1.00 0.00 C ATOM 239 C ILE A 16 48.625 4.342 3.417 1.00 0.00 C ATOM 240 O ILE A 16 48.205 3.926 4.497 1.00 0.00 O ATOM 241 CB ILE A 16 49.768 2.933 1.664 1.00 0.00 C ATOM 242 CG1 ILE A 16 50.547 2.328 2.870 1.00 0.00 C ATOM 243 CG2 ILE A 16 50.670 3.972 0.937 1.00 0.00 C ATOM 244 CD1 ILE A 16 51.405 1.133 2.420 1.00 0.00 C ATOM 0 H ILE A 16 47.553 5.365 1.538 1.00 0.00 H new ATOM 0 HA ILE A 16 47.752 2.758 2.324 1.00 0.00 H new ATOM 0 HB ILE A 16 49.510 2.140 0.962 1.00 0.00 H new ATOM 0 HG12 ILE A 16 51.184 3.091 3.317 1.00 0.00 H new ATOM 0 HG13 ILE A 16 49.844 2.008 3.639 1.00 0.00 H new ATOM 0 HG21 ILE A 16 51.590 3.488 0.608 1.00 0.00 H new ATOM 0 HG22 ILE A 16 50.140 4.371 0.072 1.00 0.00 H new ATOM 0 HG23 ILE A 16 50.913 4.785 1.621 1.00 0.00 H new ATOM 0 HD11 ILE A 16 51.940 0.726 3.278 1.00 0.00 H new ATOM 0 HD12 ILE A 16 50.762 0.363 1.995 1.00 0.00 H new ATOM 0 HD13 ILE A 16 52.122 1.463 1.668 1.00 0.00 H new ATOM 256 N GLY A 17 49.155 5.484 3.245 1.00 0.00 N ATOM 257 CA GLY A 17 49.299 6.384 4.344 1.00 0.00 C ATOM 258 C GLY A 17 47.908 6.882 4.634 1.00 0.00 C ATOM 259 O GLY A 17 47.626 7.431 5.699 1.00 0.00 O ATOM 0 H GLY A 17 49.503 5.833 2.352 1.00 0.00 H new ATOM 0 HA2 GLY A 17 49.725 5.880 5.212 1.00 0.00 H new ATOM 0 HA3 GLY A 17 49.967 7.208 4.093 1.00 0.00 H new ATOM 263 N HIS A 18 47.012 6.633 3.651 1.00 0.00 N ATOM 264 CA HIS A 18 45.606 7.011 3.788 1.00 0.00 C ATOM 265 C HIS A 18 44.835 5.877 4.471 1.00 0.00 C ATOM 266 O HIS A 18 44.043 6.132 5.379 1.00 0.00 O ATOM 267 CB HIS A 18 44.989 7.315 2.392 1.00 0.00 C ATOM 268 CG HIS A 18 44.848 8.806 2.171 1.00 0.00 C ATOM 269 ND1 HIS A 18 43.911 9.334 1.297 1.00 0.00 N ATOM 270 CD2 HIS A 18 45.515 9.885 2.701 1.00 0.00 C ATOM 271 CE1 HIS A 18 44.037 10.673 1.325 1.00 0.00 C ATOM 272 NE2 HIS A 18 45.000 11.062 2.165 1.00 0.00 N ATOM 0 H HIS A 18 47.244 6.177 2.769 1.00 0.00 H new ATOM 0 HA HIS A 18 45.537 7.911 4.399 1.00 0.00 H new ATOM 0 HB2 HIS A 18 45.618 6.887 1.612 1.00 0.00 H new ATOM 0 HB3 HIS A 18 44.012 6.838 2.311 1.00 0.00 H new ATOM 0 HD2 HIS A 18 46.316 9.828 3.423 1.00 0.00 H new ATOM 0 HE1 HIS A 18 43.433 11.351 0.740 1.00 0.00 H new ATOM 0 HE2 HIS A 18 45.295 12.017 2.370 1.00 0.00 H new ATOM 280 N ALA A 19 45.052 4.629 4.033 1.00 0.00 N ATOM 281 CA ALA A 19 44.323 3.511 4.647 1.00 0.00 C ATOM 282 C ALA A 19 44.848 2.145 4.208 1.00 0.00 C ATOM 283 O ALA A 19 44.064 1.211 4.041 1.00 0.00 O ATOM 284 CB ALA A 19 42.850 3.607 4.280 1.00 0.00 C ATOM 0 H ALA A 19 45.699 4.374 3.287 1.00 0.00 H new ATOM 0 HA ALA A 19 44.469 3.591 5.724 1.00 0.00 H new ATOM 0 HB1 ALA A 19 42.307 2.778 4.735 1.00 0.00 H new ATOM 0 HB2 ALA A 19 42.445 4.550 4.646 1.00 0.00 H new ATOM 0 HB3 ALA A 19 42.741 3.561 3.196 1.00 0.00 H new ATOM 290 N ALA A 20 46.155 2.018 4.022 1.00 0.00 N ATOM 291 CA ALA A 20 46.727 0.736 3.608 1.00 0.00 C ATOM 292 C ALA A 20 46.148 0.278 2.265 1.00 0.00 C ATOM 293 O ALA A 20 46.573 -0.740 1.718 1.00 0.00 O ATOM 294 CB ALA A 20 46.456 -0.318 4.675 1.00 0.00 C ATOM 0 H ALA A 20 46.832 2.770 4.147 1.00 0.00 H new ATOM 0 HA ALA A 20 47.802 0.866 3.487 1.00 0.00 H new ATOM 0 HB1 ALA A 20 46.884 -1.271 4.362 1.00 0.00 H new ATOM 0 HB2 ALA A 20 46.910 -0.008 5.616 1.00 0.00 H new ATOM 0 HB3 ALA A 20 45.380 -0.430 4.811 1.00 0.00 H new ATOM 300 N VAL A 21 45.180 1.032 1.736 1.00 0.00 N ATOM 301 CA VAL A 21 44.553 0.690 0.457 1.00 0.00 C ATOM 302 C VAL A 21 44.071 1.957 -0.242 1.00 0.00 C ATOM 303 O VAL A 21 44.031 2.005 -1.469 1.00 0.00 O ATOM 304 CB VAL A 21 43.342 -0.245 0.662 1.00 0.00 C ATOM 305 CG1 VAL A 21 42.759 -0.634 -0.703 1.00 0.00 C ATOM 306 CG2 VAL A 21 43.787 -1.510 1.406 1.00 0.00 C ATOM 0 H VAL A 21 44.815 1.879 2.171 1.00 0.00 H new ATOM 0 HA VAL A 21 45.300 0.181 -0.151 1.00 0.00 H new ATOM 0 HB VAL A 21 42.583 0.272 1.249 1.00 0.00 H new ATOM 0 HG11 VAL A 21 41.904 -1.294 -0.559 1.00 0.00 H new ATOM 0 HG12 VAL A 21 42.439 0.264 -1.231 1.00 0.00 H new ATOM 0 HG13 VAL A 21 43.520 -1.149 -1.290 1.00 0.00 H new ATOM 0 HG21 VAL A 21 42.930 -2.168 1.549 1.00 0.00 H new ATOM 0 HG22 VAL A 21 44.548 -2.027 0.822 1.00 0.00 H new ATOM 0 HG23 VAL A 21 44.200 -1.235 2.377 1.00 0.00 H new ATOM 316 N ASN A 22 43.714 2.964 0.574 1.00 0.00 N ATOM 317 CA ASN A 22 43.217 4.279 0.115 1.00 0.00 C ATOM 318 C ASN A 22 42.016 4.685 0.968 1.00 0.00 C ATOM 319 O ASN A 22 41.861 5.852 1.327 1.00 0.00 O ATOM 320 CB ASN A 22 42.814 4.284 -1.376 1.00 0.00 C ATOM 321 CG ASN A 22 42.090 5.591 -1.727 1.00 0.00 C ATOM 322 OD1 ASN A 22 42.207 6.571 -1.019 1.00 0.00 O ATOM 323 ND2 ASN A 22 41.342 5.642 -2.795 1.00 0.00 N ATOM 0 H ASN A 22 43.763 2.888 1.590 1.00 0.00 H new ATOM 0 HA ASN A 22 44.034 4.992 0.226 1.00 0.00 H new ATOM 0 HB2 ASN A 22 43.701 4.173 -2.000 1.00 0.00 H new ATOM 0 HB3 ASN A 22 42.166 3.433 -1.588 1.00 0.00 H new ATOM 0 HD21 ASN A 22 40.855 6.505 -3.036 1.00 0.00 H new ATOM 0 HD22 ASN A 22 41.244 4.819 -3.389 1.00 0.00 H new ATOM 330 N HIS A 23 41.167 3.708 1.287 1.00 0.00 N ATOM 331 CA HIS A 23 39.975 3.960 2.098 1.00 0.00 C ATOM 332 C HIS A 23 39.586 2.701 2.876 1.00 0.00 C ATOM 333 O HIS A 23 40.430 2.078 3.521 1.00 0.00 O ATOM 334 CB HIS A 23 38.816 4.400 1.197 1.00 0.00 C ATOM 335 CG HIS A 23 39.221 5.617 0.413 1.00 0.00 C ATOM 336 ND1 HIS A 23 39.616 6.796 1.028 1.00 0.00 N ATOM 337 CD2 HIS A 23 39.297 5.855 -0.937 1.00 0.00 C ATOM 338 CE1 HIS A 23 39.908 7.681 0.059 1.00 0.00 C ATOM 339 NE2 HIS A 23 39.731 7.159 -1.158 1.00 0.00 N ATOM 0 H HIS A 23 41.282 2.737 0.997 1.00 0.00 H new ATOM 0 HA HIS A 23 40.195 4.755 2.810 1.00 0.00 H new ATOM 0 HB2 HIS A 23 38.543 3.592 0.518 1.00 0.00 H new ATOM 0 HB3 HIS A 23 37.936 4.620 1.801 1.00 0.00 H new ATOM 0 HD1 HIS A 23 39.674 6.961 2.033 1.00 0.00 H new ATOM 0 HD2 HIS A 23 39.057 5.140 -1.710 1.00 0.00 H new ATOM 0 HE1 HIS A 23 40.245 8.691 0.242 1.00 0.00 H new ATOM 347 N TYR A 24 38.308 2.333 2.817 1.00 0.00 N ATOM 348 CA TYR A 24 37.830 1.151 3.524 1.00 0.00 C ATOM 349 C TYR A 24 38.170 1.248 5.008 1.00 0.00 C ATOM 350 O TYR A 24 38.088 0.262 5.742 1.00 0.00 O ATOM 351 CB TYR A 24 38.469 -0.109 2.930 1.00 0.00 C ATOM 352 CG TYR A 24 37.769 -1.337 3.472 1.00 0.00 C ATOM 353 CD1 TYR A 24 36.511 -1.715 2.955 1.00 0.00 C ATOM 354 CD2 TYR A 24 38.371 -2.108 4.492 1.00 0.00 C ATOM 355 CE1 TYR A 24 35.854 -2.859 3.456 1.00 0.00 C ATOM 356 CE2 TYR A 24 37.714 -3.253 4.993 1.00 0.00 C ATOM 357 CZ TYR A 24 36.455 -3.629 4.475 1.00 0.00 C ATOM 358 OH TYR A 24 35.747 -4.653 5.071 1.00 0.00 O ATOM 0 H TYR A 24 37.591 2.833 2.291 1.00 0.00 H new ATOM 0 HA TYR A 24 36.747 1.093 3.412 1.00 0.00 H new ATOM 0 HB2 TYR A 24 38.397 -0.087 1.843 1.00 0.00 H new ATOM 0 HB3 TYR A 24 39.530 -0.143 3.179 1.00 0.00 H new ATOM 0 HD1 TYR A 24 36.050 -1.128 2.175 1.00 0.00 H new ATOM 0 HD2 TYR A 24 39.334 -1.821 4.888 1.00 0.00 H new ATOM 0 HE1 TYR A 24 34.891 -3.145 3.060 1.00 0.00 H new ATOM 0 HE2 TYR A 24 38.174 -3.842 5.773 1.00 0.00 H new ATOM 0 HH TYR A 24 36.305 -5.084 5.751 1.00 0.00 H new ATOM 368 N LEU A 25 38.550 2.446 5.444 1.00 0.00 N ATOM 369 CA LEU A 25 38.901 2.669 6.841 1.00 0.00 C ATOM 370 C LEU A 25 39.961 1.664 7.288 1.00 0.00 C ATOM 371 O LEU A 25 41.159 1.927 7.192 1.00 0.00 O ATOM 372 CB LEU A 25 37.640 2.542 7.714 1.00 0.00 C ATOM 373 CG LEU A 25 37.997 2.567 9.213 1.00 0.00 C ATOM 374 CD1 LEU A 25 38.896 3.773 9.531 1.00 0.00 C ATOM 375 CD2 LEU A 25 36.702 2.664 10.027 1.00 0.00 C ATOM 0 H LEU A 25 38.622 3.273 4.852 1.00 0.00 H new ATOM 0 HA LEU A 25 39.312 3.672 6.952 1.00 0.00 H new ATOM 0 HB2 LEU A 25 36.953 3.358 7.487 1.00 0.00 H new ATOM 0 HB3 LEU A 25 37.121 1.613 7.476 1.00 0.00 H new ATOM 0 HG LEU A 25 38.536 1.655 9.470 1.00 0.00 H new ATOM 0 HD11 LEU A 25 39.139 3.776 10.594 1.00 0.00 H new ATOM 0 HD12 LEU A 25 39.815 3.705 8.949 1.00 0.00 H new ATOM 0 HD13 LEU A 25 38.372 4.694 9.276 1.00 0.00 H new ATOM 0 HD21 LEU A 25 36.941 2.682 11.090 1.00 0.00 H new ATOM 0 HD22 LEU A 25 36.171 3.577 9.759 1.00 0.00 H new ATOM 0 HD23 LEU A 25 36.072 1.801 9.812 1.00 0.00 H new