USER MOD reduce.3.24.130724 H: found=0, std=0, add=126, rem=0, adj=3 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= -5.51! C(o=-6.2!,f=-7.5!) USER MOD Set 1.2: A 14 LYS NZ :NH3+ -150:sc= -0.701 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -1.77! C(o=-1.8!,f=-3.1!) USER MOD Single : A 18 HIS : no HE2:sc= -1.91 K(o=-1.9,f=-3.1) USER MOD Single : A 22 ASN : amide:sc= -1.88 K(o=-1.9,f=-3.1!) USER MOD Single : A 23 HIS : no HD1:sc= -1.82 K(o=-1.8,f=-2.6!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 137 N ARG A 10 52.343 14.055 -0.088 1.00 0.00 N ATOM 138 CA ARG A 10 50.986 14.222 -0.621 1.00 0.00 C ATOM 139 C ARG A 10 50.548 12.968 -1.365 1.00 0.00 C ATOM 140 O ARG A 10 49.574 12.988 -2.118 1.00 0.00 O ATOM 141 CB ARG A 10 50.944 15.424 -1.568 1.00 0.00 C ATOM 142 CG ARG A 10 51.131 16.712 -0.765 1.00 0.00 C ATOM 143 CD ARG A 10 51.180 17.907 -1.719 1.00 0.00 C ATOM 144 NE ARG A 10 51.590 19.127 -0.966 1.00 0.00 N ATOM 145 CZ ARG A 10 50.793 19.638 -0.067 1.00 0.00 C ATOM 146 NH1 ARG A 10 49.816 20.421 -0.433 1.00 0.00 N ATOM 147 NH2 ARG A 10 50.974 19.365 1.195 1.00 0.00 N ATOM 0 HA ARG A 10 50.304 14.392 0.212 1.00 0.00 H new ATOM 0 HB2 ARG A 10 51.727 15.335 -2.321 1.00 0.00 H new ATOM 0 HB3 ARG A 10 49.993 15.449 -2.099 1.00 0.00 H new ATOM 0 HG2 ARG A 10 50.312 16.833 -0.056 1.00 0.00 H new ATOM 0 HG3 ARG A 10 52.051 16.660 -0.183 1.00 0.00 H new ATOM 0 HD2 ARG A 10 51.884 17.712 -2.528 1.00 0.00 H new ATOM 0 HD3 ARG A 10 50.203 18.061 -2.177 1.00 0.00 H new ATOM 0 HE ARG A 10 52.493 19.562 -1.153 1.00 0.00 H new ATOM 0 HH11 ARG A 10 49.675 20.633 -1.421 1.00 0.00 H new ATOM 0 HH12 ARG A 10 49.193 20.821 0.268 1.00 0.00 H new ATOM 0 HH21 ARG A 10 51.738 18.752 1.480 1.00 0.00 H new ATOM 0 HH22 ARG A 10 50.351 19.764 1.898 1.00 0.00 H new ATOM 161 N HIS A 11 51.266 11.872 -1.139 1.00 0.00 N ATOM 162 CA HIS A 11 50.939 10.604 -1.781 1.00 0.00 C ATOM 163 C HIS A 11 51.498 9.457 -0.995 1.00 0.00 C ATOM 164 O HIS A 11 52.564 9.567 -0.392 1.00 0.00 O ATOM 165 CB HIS A 11 51.458 10.568 -3.220 1.00 0.00 C ATOM 166 CG HIS A 11 50.695 11.558 -4.055 1.00 0.00 C ATOM 167 ND1 HIS A 11 51.062 12.893 -4.140 1.00 0.00 N ATOM 168 CD2 HIS A 11 49.583 11.424 -4.850 1.00 0.00 C ATOM 169 CE1 HIS A 11 50.187 13.503 -4.959 1.00 0.00 C ATOM 170 NE2 HIS A 11 49.264 12.654 -5.420 1.00 0.00 N ATOM 0 H HIS A 11 52.075 11.836 -0.519 1.00 0.00 H new ATOM 0 HA HIS A 11 49.853 10.511 -1.809 1.00 0.00 H new ATOM 0 HB2 HIS A 11 52.522 10.804 -3.240 1.00 0.00 H new ATOM 0 HB3 HIS A 11 51.346 9.566 -3.633 1.00 0.00 H new ATOM 0 HD2 HIS A 11 49.039 10.505 -5.009 1.00 0.00 H new ATOM 0 HE1 HIS A 11 50.226 14.552 -5.213 1.00 0.00 H new ATOM 0 HE2 HIS A 11 48.492 12.862 -6.053 1.00 0.00 H new ATOM 178 N ALA A 12 50.712 8.376 -0.995 1.00 0.00 N ATOM 179 CA ALA A 12 51.002 7.139 -0.268 1.00 0.00 C ATOM 180 C ALA A 12 50.829 7.371 1.202 1.00 0.00 C ATOM 181 O ALA A 12 50.251 6.558 1.919 1.00 0.00 O ATOM 182 CB ALA A 12 52.348 6.785 -0.440 1.00 0.00 C ATOM 0 H ALA A 12 49.835 8.337 -1.514 1.00 0.00 H new ATOM 0 HA ALA A 12 50.333 6.365 -0.643 1.00 0.00 H new ATOM 0 HB1 ALA A 12 52.554 5.864 0.104 1.00 0.00 H new ATOM 0 HB2 ALA A 12 52.552 6.634 -1.500 1.00 0.00 H new ATOM 0 HB3 ALA A 12 52.986 7.582 -0.058 1.00 0.00 H new ATOM 188 N ALA A 13 51.116 8.630 1.593 1.00 0.00 N ATOM 189 CA ALA A 13 50.675 9.019 2.875 1.00 0.00 C ATOM 190 C ALA A 13 49.185 8.849 2.571 1.00 0.00 C ATOM 191 O ALA A 13 48.287 9.044 3.389 1.00 0.00 O ATOM 192 CB ALA A 13 51.038 10.465 3.191 1.00 0.00 C ATOM 0 H ALA A 13 51.622 9.331 1.051 1.00 0.00 H new ATOM 0 HA ALA A 13 51.078 8.483 3.734 1.00 0.00 H new ATOM 0 HB1 ALA A 13 50.679 10.721 4.188 1.00 0.00 H new ATOM 0 HB2 ALA A 13 52.121 10.585 3.154 1.00 0.00 H new ATOM 0 HB3 ALA A 13 50.574 11.125 2.458 1.00 0.00 H new ATOM 198 N LYS A 14 49.029 8.379 1.268 1.00 0.00 N ATOM 199 CA LYS A 14 47.740 8.044 0.665 1.00 0.00 C ATOM 200 C LYS A 14 47.643 6.561 0.334 1.00 0.00 C ATOM 201 O LYS A 14 48.495 5.781 0.701 1.00 0.00 O ATOM 202 CB LYS A 14 47.691 8.776 -0.662 1.00 0.00 C ATOM 203 CG LYS A 14 46.252 8.850 -1.260 1.00 0.00 C ATOM 204 CD LYS A 14 46.000 10.215 -1.926 1.00 0.00 C ATOM 205 CE LYS A 14 46.849 10.340 -3.192 1.00 0.00 C ATOM 206 NZ LYS A 14 46.850 11.758 -3.651 1.00 0.00 N ATOM 0 H LYS A 14 49.817 8.235 0.637 1.00 0.00 H new ATOM 0 HA LYS A 14 46.941 8.311 1.357 1.00 0.00 H new ATOM 0 HB2 LYS A 14 48.076 9.787 -0.528 1.00 0.00 H new ATOM 0 HB3 LYS A 14 48.349 8.275 -1.372 1.00 0.00 H new ATOM 0 HG2 LYS A 14 46.117 8.054 -1.992 1.00 0.00 H new ATOM 0 HG3 LYS A 14 45.518 8.685 -0.471 1.00 0.00 H new ATOM 0 HD2 LYS A 14 44.944 10.319 -2.174 1.00 0.00 H new ATOM 0 HD3 LYS A 14 46.245 11.019 -1.232 1.00 0.00 H new ATOM 0 HE2 LYS A 14 47.869 10.010 -2.993 1.00 0.00 H new ATOM 0 HE3 LYS A 14 46.452 9.693 -3.975 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 46.953 11.788 -4.685 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 45.954 12.211 -3.379 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 47.643 12.265 -3.209 1.00 0.00 H new ATOM 220 N HIS A 15 46.586 6.218 -0.416 1.00 0.00 N ATOM 221 CA HIS A 15 46.332 4.848 -0.878 1.00 0.00 C ATOM 222 C HIS A 15 46.776 3.811 0.139 1.00 0.00 C ATOM 223 O HIS A 15 46.940 2.641 -0.196 1.00 0.00 O ATOM 224 CB HIS A 15 47.061 4.605 -2.200 1.00 0.00 C ATOM 225 CG HIS A 15 46.650 3.272 -2.763 1.00 0.00 C ATOM 226 ND1 HIS A 15 47.432 2.136 -2.624 1.00 0.00 N ATOM 227 CD2 HIS A 15 45.540 2.878 -3.470 1.00 0.00 C ATOM 228 CE1 HIS A 15 46.789 1.123 -3.232 1.00 0.00 C ATOM 229 NE2 HIS A 15 45.631 1.521 -3.764 1.00 0.00 N ATOM 0 H HIS A 15 45.880 6.888 -0.720 1.00 0.00 H new ATOM 0 HA HIS A 15 45.256 4.743 -1.015 1.00 0.00 H new ATOM 0 HB2 HIS A 15 46.825 5.399 -2.909 1.00 0.00 H new ATOM 0 HB3 HIS A 15 48.139 4.628 -2.042 1.00 0.00 H new ATOM 0 HD2 HIS A 15 44.722 3.523 -3.754 1.00 0.00 H new ATOM 0 HE1 HIS A 15 47.164 0.111 -3.284 1.00 0.00 H new ATOM 0 HE2 HIS A 15 44.957 0.952 -4.276 1.00 0.00 H new ATOM 237 N ILE A 16 46.959 4.258 1.370 1.00 0.00 N ATOM 238 CA ILE A 16 47.380 3.402 2.445 1.00 0.00 C ATOM 239 C ILE A 16 47.577 4.219 3.666 1.00 0.00 C ATOM 240 O ILE A 16 47.045 3.938 4.740 1.00 0.00 O ATOM 241 CB ILE A 16 48.643 2.563 2.074 1.00 0.00 C ATOM 242 CG1 ILE A 16 49.268 1.911 3.324 1.00 0.00 C ATOM 243 CG2 ILE A 16 49.714 3.439 1.375 1.00 0.00 C ATOM 244 CD1 ILE A 16 48.236 1.014 4.012 1.00 0.00 C ATOM 0 H ILE A 16 46.817 5.230 1.644 1.00 0.00 H new ATOM 0 HA ILE A 16 46.598 2.668 2.640 1.00 0.00 H new ATOM 0 HB ILE A 16 48.313 1.783 1.388 1.00 0.00 H new ATOM 0 HG12 ILE A 16 50.142 1.324 3.041 1.00 0.00 H new ATOM 0 HG13 ILE A 16 49.611 2.682 4.014 1.00 0.00 H new ATOM 0 HG21 ILE A 16 50.581 2.826 1.129 1.00 0.00 H new ATOM 0 HG22 ILE A 16 49.298 3.862 0.461 1.00 0.00 H new ATOM 0 HG23 ILE A 16 50.017 4.245 2.043 1.00 0.00 H new ATOM 0 HD11 ILE A 16 48.683 0.556 4.894 1.00 0.00 H new ATOM 0 HD12 ILE A 16 47.375 1.612 4.310 1.00 0.00 H new ATOM 0 HD13 ILE A 16 47.914 0.234 3.322 1.00 0.00 H new ATOM 256 N GLY A 17 48.245 5.281 3.455 1.00 0.00 N ATOM 257 CA GLY A 17 48.423 6.239 4.499 1.00 0.00 C ATOM 258 C GLY A 17 47.085 6.909 4.667 1.00 0.00 C ATOM 259 O GLY A 17 46.810 7.561 5.674 1.00 0.00 O ATOM 0 H GLY A 17 48.686 5.522 2.567 1.00 0.00 H new ATOM 0 HA2 GLY A 17 48.739 5.756 5.424 1.00 0.00 H new ATOM 0 HA3 GLY A 17 49.194 6.964 4.238 1.00 0.00 H new ATOM 263 N HIS A 18 46.220 6.690 3.649 1.00 0.00 N ATOM 264 CA HIS A 18 44.861 7.230 3.678 1.00 0.00 C ATOM 265 C HIS A 18 43.937 6.211 4.351 1.00 0.00 C ATOM 266 O HIS A 18 43.172 6.564 5.245 1.00 0.00 O ATOM 267 CB HIS A 18 44.369 7.531 2.233 1.00 0.00 C ATOM 268 CG HIS A 18 44.465 9.011 1.927 1.00 0.00 C ATOM 269 ND1 HIS A 18 43.683 9.612 0.953 1.00 0.00 N ATOM 270 CD2 HIS A 18 45.243 10.012 2.455 1.00 0.00 C ATOM 271 CE1 HIS A 18 44.004 10.918 0.924 1.00 0.00 C ATOM 272 NE2 HIS A 18 44.949 11.216 1.820 1.00 0.00 N ATOM 0 H HIS A 18 46.444 6.150 2.813 1.00 0.00 H new ATOM 0 HA HIS A 18 44.850 8.162 4.242 1.00 0.00 H new ATOM 0 HB2 HIS A 18 44.967 6.968 1.516 1.00 0.00 H new ATOM 0 HB3 HIS A 18 43.337 7.198 2.119 1.00 0.00 H new ATOM 0 HD1 HIS A 18 42.990 9.148 0.365 1.00 0.00 H new ATOM 0 HD2 HIS A 18 45.971 9.885 3.242 1.00 0.00 H new ATOM 0 HE1 HIS A 18 43.553 11.638 0.257 1.00 0.00 H new ATOM 280 N ALA A 19 44.023 4.946 3.915 1.00 0.00 N ATOM 281 CA ALA A 19 43.190 3.876 4.480 1.00 0.00 C ATOM 282 C ALA A 19 43.232 2.650 3.571 1.00 0.00 C ATOM 283 O ALA A 19 42.400 1.751 3.692 1.00 0.00 O ATOM 284 CB ALA A 19 41.735 4.348 4.639 1.00 0.00 C ATOM 0 H ALA A 19 44.657 4.640 3.177 1.00 0.00 H new ATOM 0 HA ALA A 19 43.584 3.616 5.462 1.00 0.00 H new ATOM 0 HB1 ALA A 19 41.135 3.541 5.059 1.00 0.00 H new ATOM 0 HB2 ALA A 19 41.703 5.209 5.306 1.00 0.00 H new ATOM 0 HB3 ALA A 19 41.335 4.629 3.665 1.00 0.00 H new ATOM 290 N ALA A 20 44.186 2.627 2.650 1.00 0.00 N ATOM 291 CA ALA A 20 44.296 1.513 1.720 1.00 0.00 C ATOM 292 C ALA A 20 42.992 1.380 0.944 1.00 0.00 C ATOM 293 O ALA A 20 42.769 0.402 0.233 1.00 0.00 O ATOM 294 CB ALA A 20 44.597 0.226 2.478 1.00 0.00 C ATOM 0 H ALA A 20 44.887 3.358 2.528 1.00 0.00 H new ATOM 0 HA ALA A 20 45.113 1.698 1.022 1.00 0.00 H new ATOM 0 HB1 ALA A 20 44.677 -0.601 1.773 1.00 0.00 H new ATOM 0 HB2 ALA A 20 45.537 0.334 3.019 1.00 0.00 H new ATOM 0 HB3 ALA A 20 43.792 0.023 3.185 1.00 0.00 H new ATOM 300 N VAL A 21 42.134 2.387 1.103 1.00 0.00 N ATOM 301 CA VAL A 21 40.832 2.420 0.438 1.00 0.00 C ATOM 302 C VAL A 21 40.544 3.833 -0.064 1.00 0.00 C ATOM 303 O VAL A 21 39.592 4.035 -0.814 1.00 0.00 O ATOM 304 CB VAL A 21 39.715 2.001 1.419 1.00 0.00 C ATOM 305 CG1 VAL A 21 38.340 2.120 0.743 1.00 0.00 C ATOM 306 CG2 VAL A 21 39.949 0.551 1.857 1.00 0.00 C ATOM 0 H VAL A 21 42.320 3.198 1.693 1.00 0.00 H new ATOM 0 HA VAL A 21 40.856 1.724 -0.401 1.00 0.00 H new ATOM 0 HB VAL A 21 39.736 2.659 2.288 1.00 0.00 H new ATOM 0 HG11 VAL A 21 37.562 1.822 1.446 1.00 0.00 H new ATOM 0 HG12 VAL A 21 38.174 3.152 0.435 1.00 0.00 H new ATOM 0 HG13 VAL A 21 38.307 1.471 -0.132 1.00 0.00 H new ATOM 0 HG21 VAL A 21 39.164 0.249 2.550 1.00 0.00 H new ATOM 0 HG22 VAL A 21 39.932 -0.100 0.983 1.00 0.00 H new ATOM 0 HG23 VAL A 21 40.918 0.472 2.350 1.00 0.00 H new ATOM 316 N ASN A 22 41.392 4.786 0.371 1.00 0.00 N ATOM 317 CA ASN A 22 41.298 6.219 0.005 1.00 0.00 C ATOM 318 C ASN A 22 40.830 7.046 1.195 1.00 0.00 C ATOM 319 O ASN A 22 41.259 8.184 1.376 1.00 0.00 O ATOM 320 CB ASN A 22 40.346 6.478 -1.172 1.00 0.00 C ATOM 321 CG ASN A 22 40.514 7.919 -1.657 1.00 0.00 C ATOM 322 OD1 ASN A 22 40.574 8.837 -0.863 1.00 0.00 O ATOM 323 ND2 ASN A 22 40.589 8.159 -2.938 1.00 0.00 N ATOM 0 H ASN A 22 42.173 4.582 0.995 1.00 0.00 H new ATOM 0 HA ASN A 22 42.302 6.516 -0.299 1.00 0.00 H new ATOM 0 HB2 ASN A 22 40.558 5.783 -1.984 1.00 0.00 H new ATOM 0 HB3 ASN A 22 39.315 6.305 -0.864 1.00 0.00 H new ATOM 0 HD21 ASN A 22 40.698 9.117 -3.272 1.00 0.00 H new ATOM 0 HD22 ASN A 22 40.539 7.389 -3.605 1.00 0.00 H new ATOM 330 N HIS A 23 39.940 6.466 1.994 1.00 0.00 N ATOM 331 CA HIS A 23 39.394 7.147 3.174 1.00 0.00 C ATOM 332 C HIS A 23 38.285 8.116 2.758 1.00 0.00 C ATOM 333 O HIS A 23 38.296 9.287 3.137 1.00 0.00 O ATOM 334 CB HIS A 23 40.511 7.906 3.930 1.00 0.00 C ATOM 335 CG HIS A 23 40.178 8.009 5.399 1.00 0.00 C ATOM 336 ND1 HIS A 23 39.789 6.910 6.146 1.00 0.00 N ATOM 337 CD2 HIS A 23 40.177 9.074 6.267 1.00 0.00 C ATOM 338 CE1 HIS A 23 39.573 7.332 7.405 1.00 0.00 C ATOM 339 NE2 HIS A 23 39.796 8.643 7.534 1.00 0.00 N ATOM 0 H HIS A 23 39.578 5.524 1.849 1.00 0.00 H new ATOM 0 HA HIS A 23 38.974 6.396 3.843 1.00 0.00 H new ATOM 0 HB2 HIS A 23 41.462 7.388 3.802 1.00 0.00 H new ATOM 0 HB3 HIS A 23 40.632 8.903 3.507 1.00 0.00 H new ATOM 0 HD2 HIS A 23 40.433 10.090 6.006 1.00 0.00 H new ATOM 0 HE1 HIS A 23 39.258 6.689 8.213 1.00 0.00 H new ATOM 0 HE2 HIS A 23 39.706 9.207 8.379 1.00 0.00 H new ATOM 347 N TYR A 24 37.334 7.617 1.972 1.00 0.00 N ATOM 348 CA TYR A 24 36.223 8.444 1.502 1.00 0.00 C ATOM 349 C TYR A 24 35.159 8.596 2.586 1.00 0.00 C ATOM 350 O TYR A 24 34.295 9.468 2.501 1.00 0.00 O ATOM 351 CB TYR A 24 35.600 7.813 0.252 1.00 0.00 C ATOM 352 CG TYR A 24 34.956 6.493 0.612 1.00 0.00 C ATOM 353 CD1 TYR A 24 33.612 6.460 1.043 1.00 0.00 C ATOM 354 CD2 TYR A 24 35.698 5.295 0.521 1.00 0.00 C ATOM 355 CE1 TYR A 24 33.009 5.229 1.381 1.00 0.00 C ATOM 356 CE2 TYR A 24 35.094 4.064 0.859 1.00 0.00 C ATOM 357 CZ TYR A 24 33.750 4.031 1.288 1.00 0.00 C ATOM 358 OH TYR A 24 33.135 2.820 1.537 1.00 0.00 O ATOM 0 H TYR A 24 37.309 6.650 1.648 1.00 0.00 H new ATOM 0 HA TYR A 24 36.611 9.433 1.259 1.00 0.00 H new ATOM 0 HB2 TYR A 24 34.857 8.486 -0.175 1.00 0.00 H new ATOM 0 HB3 TYR A 24 36.365 7.659 -0.509 1.00 0.00 H new ATOM 0 HD1 TYR A 24 33.045 7.377 1.114 1.00 0.00 H new ATOM 0 HD2 TYR A 24 36.727 5.320 0.193 1.00 0.00 H new ATOM 0 HE1 TYR A 24 31.981 5.204 1.711 1.00 0.00 H new ATOM 0 HE2 TYR A 24 35.661 3.147 0.789 1.00 0.00 H new ATOM 0 HH TYR A 24 33.785 2.095 1.429 1.00 0.00 H new ATOM 368 N LEU A 25 35.224 7.739 3.602 1.00 0.00 N ATOM 369 CA LEU A 25 34.255 7.786 4.692 1.00 0.00 C ATOM 370 C LEU A 25 32.840 7.587 4.155 1.00 0.00 C ATOM 371 O LEU A 25 32.242 6.526 4.333 1.00 0.00 O ATOM 372 CB LEU A 25 34.344 9.131 5.423 1.00 0.00 C ATOM 373 CG LEU A 25 35.811 9.492 5.686 1.00 0.00 C ATOM 374 CD1 LEU A 25 35.873 10.826 6.437 1.00 0.00 C ATOM 375 CD2 LEU A 25 36.479 8.394 6.530 1.00 0.00 C ATOM 0 H LEU A 25 35.931 7.010 3.693 1.00 0.00 H new ATOM 0 HA LEU A 25 34.485 6.982 5.392 1.00 0.00 H new ATOM 0 HB2 LEU A 25 33.871 9.910 4.825 1.00 0.00 H new ATOM 0 HB3 LEU A 25 33.800 9.078 6.366 1.00 0.00 H new ATOM 0 HG LEU A 25 36.338 9.578 4.736 1.00 0.00 H new ATOM 0 HD11 LEU A 25 36.914 11.088 6.627 1.00 0.00 H new ATOM 0 HD12 LEU A 25 35.407 11.605 5.834 1.00 0.00 H new ATOM 0 HD13 LEU A 25 35.343 10.735 7.385 1.00 0.00 H new ATOM 0 HD21 LEU A 25 37.521 8.658 6.712 1.00 0.00 H new ATOM 0 HD22 LEU A 25 35.957 8.299 7.482 1.00 0.00 H new ATOM 0 HD23 LEU A 25 36.434 7.446 5.995 1.00 0.00 H new