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 Single : A 11 HIS : no HD1:sc= -4.64! C(o=-4.6!,f=-7.5!) USER MOD Single : A 14 LYS NZ :NH3+ -163:sc= -0.0125 (180deg=-0.242) USER MOD Single : A 15 HIS : no HD1:sc= -4.16! C(o=-4.2!,f=-5.2!) USER MOD Single : A 18 HIS : no HD1:sc= -1.87 X(o=-1.9,f=-2) USER MOD Single : A 22 ASN : amide:sc= -0.579 K(o=-0.58,f=-1.7!) USER MOD Single : A 23 HIS : no HD1:sc= -0.799 X(o=-0.8,f=-1.2) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 137 N ARG A 10 52.897 13.780 0.288 1.00 0.00 N ATOM 138 CA ARG A 10 51.495 13.984 -0.084 1.00 0.00 C ATOM 139 C ARG A 10 50.968 12.768 -0.834 1.00 0.00 C ATOM 140 O ARG A 10 49.952 12.844 -1.525 1.00 0.00 O ATOM 141 CB ARG A 10 51.362 15.227 -0.969 1.00 0.00 C ATOM 142 CG ARG A 10 51.812 16.463 -0.189 1.00 0.00 C ATOM 143 CD ARG A 10 51.452 17.724 -0.978 1.00 0.00 C ATOM 144 NE ARG A 10 49.972 17.882 -1.015 1.00 0.00 N ATOM 145 CZ ARG A 10 49.432 18.782 -1.790 1.00 0.00 C ATOM 146 NH1 ARG A 10 48.426 19.495 -1.360 1.00 0.00 N ATOM 147 NH2 ARG A 10 49.898 18.973 -2.993 1.00 0.00 N ATOM 0 HA ARG A 10 50.911 14.125 0.826 1.00 0.00 H new ATOM 0 HB2 ARG A 10 51.967 15.112 -1.868 1.00 0.00 H new ATOM 0 HB3 ARG A 10 50.328 15.346 -1.293 1.00 0.00 H new ATOM 0 HG2 ARG A 10 51.331 16.484 0.789 1.00 0.00 H new ATOM 0 HG3 ARG A 10 52.887 16.425 -0.015 1.00 0.00 H new ATOM 0 HD2 ARG A 10 51.910 18.598 -0.515 1.00 0.00 H new ATOM 0 HD3 ARG A 10 51.846 17.656 -1.992 1.00 0.00 H new ATOM 0 HE ARG A 10 49.381 17.287 -0.435 1.00 0.00 H new ATOM 0 HH11 ARG A 10 48.063 19.348 -0.418 1.00 0.00 H new ATOM 0 HH12 ARG A 10 48.004 20.199 -1.966 1.00 0.00 H new ATOM 0 HH21 ARG A 10 50.685 18.418 -3.329 1.00 0.00 H new ATOM 0 HH22 ARG A 10 49.475 19.677 -3.598 1.00 0.00 H new ATOM 161 N HIS A 11 51.664 11.643 -0.686 1.00 0.00 N ATOM 162 CA HIS A 11 51.259 10.405 -1.346 1.00 0.00 C ATOM 163 C HIS A 11 51.706 9.212 -0.556 1.00 0.00 C ATOM 164 O HIS A 11 52.736 9.246 0.115 1.00 0.00 O ATOM 165 CB HIS A 11 51.817 10.340 -2.769 1.00 0.00 C ATOM 166 CG HIS A 11 51.158 11.393 -3.617 1.00 0.00 C ATOM 167 ND1 HIS A 11 51.481 12.737 -3.509 1.00 0.00 N ATOM 168 CD2 HIS A 11 50.194 11.316 -4.591 1.00 0.00 C ATOM 169 CE1 HIS A 11 50.724 13.408 -4.396 1.00 0.00 C ATOM 170 NE2 HIS A 11 49.921 12.589 -5.083 1.00 0.00 N ATOM 0 H HIS A 11 52.507 11.563 -0.118 1.00 0.00 H new ATOM 0 HA HIS A 11 50.171 10.394 -1.403 1.00 0.00 H new ATOM 0 HB2 HIS A 11 52.896 10.493 -2.755 1.00 0.00 H new ATOM 0 HB3 HIS A 11 51.641 9.352 -3.195 1.00 0.00 H new ATOM 0 HD2 HIS A 11 49.719 10.405 -4.925 1.00 0.00 H new ATOM 0 HE1 HIS A 11 50.761 14.478 -4.536 1.00 0.00 H new ATOM 0 HE2 HIS A 11 49.253 12.842 -5.811 1.00 0.00 H new ATOM 178 N ALA A 12 50.867 8.178 -0.642 1.00 0.00 N ATOM 179 CA ALA A 12 51.039 6.905 0.056 1.00 0.00 C ATOM 180 C ALA A 12 50.799 7.088 1.522 1.00 0.00 C ATOM 181 O ALA A 12 50.127 6.288 2.168 1.00 0.00 O ATOM 182 CB ALA A 12 52.370 6.475 -0.057 1.00 0.00 C ATOM 0 H ALA A 12 50.025 8.205 -1.217 1.00 0.00 H new ATOM 0 HA ALA A 12 50.342 6.191 -0.382 1.00 0.00 H new ATOM 0 HB1 ALA A 12 52.491 5.526 0.465 1.00 0.00 H new ATOM 0 HB2 ALA A 12 52.622 6.345 -1.109 1.00 0.00 H new ATOM 0 HB3 ALA A 12 53.032 7.220 0.385 1.00 0.00 H new ATOM 188 N ALA A 13 51.150 8.304 1.989 1.00 0.00 N ATOM 189 CA ALA A 13 50.665 8.665 3.266 1.00 0.00 C ATOM 190 C ALA A 13 49.187 8.614 2.879 1.00 0.00 C ATOM 191 O ALA A 13 48.260 8.835 3.658 1.00 0.00 O ATOM 192 CB ALA A 13 51.107 10.065 3.672 1.00 0.00 C ATOM 0 H ALA A 13 51.733 8.991 1.510 1.00 0.00 H new ATOM 0 HA ALA A 13 50.984 8.063 4.117 1.00 0.00 H new ATOM 0 HB1 ALA A 13 50.711 10.299 4.660 1.00 0.00 H new ATOM 0 HB2 ALA A 13 52.196 10.110 3.698 1.00 0.00 H new ATOM 0 HB3 ALA A 13 50.731 10.789 2.949 1.00 0.00 H new ATOM 198 N LYS A 14 49.070 8.215 1.548 1.00 0.00 N ATOM 199 CA LYS A 14 47.798 8.000 0.865 1.00 0.00 C ATOM 200 C LYS A 14 47.614 6.546 0.457 1.00 0.00 C ATOM 201 O LYS A 14 48.389 5.689 0.823 1.00 0.00 O ATOM 202 CB LYS A 14 47.880 8.787 -0.424 1.00 0.00 C ATOM 203 CG LYS A 14 46.497 8.994 -1.105 1.00 0.00 C ATOM 204 CD LYS A 14 46.412 10.396 -1.730 1.00 0.00 C ATOM 205 CE LYS A 14 45.064 10.560 -2.435 1.00 0.00 C ATOM 206 NZ LYS A 14 45.040 9.720 -3.665 1.00 0.00 N ATOM 0 H LYS A 14 49.880 8.044 0.952 1.00 0.00 H new ATOM 0 HA LYS A 14 46.982 8.292 1.526 1.00 0.00 H new ATOM 0 HB2 LYS A 14 48.327 9.760 -0.220 1.00 0.00 H new ATOM 0 HB3 LYS A 14 48.545 8.270 -1.116 1.00 0.00 H new ATOM 0 HG2 LYS A 14 46.346 8.236 -1.874 1.00 0.00 H new ATOM 0 HG3 LYS A 14 45.701 8.867 -0.372 1.00 0.00 H new ATOM 0 HD2 LYS A 14 46.526 11.157 -0.958 1.00 0.00 H new ATOM 0 HD3 LYS A 14 47.226 10.539 -2.441 1.00 0.00 H new ATOM 0 HE2 LYS A 14 44.254 10.268 -1.767 1.00 0.00 H new ATOM 0 HE3 LYS A 14 44.902 11.606 -2.693 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 44.269 10.037 -4.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 45.948 9.810 -4.165 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 44.886 8.725 -3.403 1.00 0.00 H new ATOM 220 N HIS A 15 46.581 6.318 -0.362 1.00 0.00 N ATOM 221 CA HIS A 15 46.259 4.994 -0.908 1.00 0.00 C ATOM 222 C HIS A 15 46.585 3.884 0.073 1.00 0.00 C ATOM 223 O HIS A 15 46.721 2.726 -0.315 1.00 0.00 O ATOM 224 CB HIS A 15 47.041 4.770 -2.204 1.00 0.00 C ATOM 225 CG HIS A 15 46.579 3.499 -2.859 1.00 0.00 C ATOM 226 ND1 HIS A 15 45.355 3.404 -3.503 1.00 0.00 N ATOM 227 CD2 HIS A 15 47.165 2.263 -2.980 1.00 0.00 C ATOM 228 CE1 HIS A 15 45.245 2.151 -3.979 1.00 0.00 C ATOM 229 NE2 HIS A 15 46.319 1.413 -3.689 1.00 0.00 N ATOM 0 H HIS A 15 45.941 7.051 -0.667 1.00 0.00 H new ATOM 0 HA HIS A 15 45.187 4.967 -1.103 1.00 0.00 H new ATOM 0 HB2 HIS A 15 46.894 5.613 -2.879 1.00 0.00 H new ATOM 0 HB3 HIS A 15 48.109 4.714 -1.991 1.00 0.00 H new ATOM 0 HD2 HIS A 15 48.133 1.991 -2.586 1.00 0.00 H new ATOM 0 HE1 HIS A 15 44.391 1.786 -4.530 1.00 0.00 H new ATOM 0 HE2 HIS A 15 46.485 0.437 -3.934 1.00 0.00 H new ATOM 237 N ILE A 16 46.702 4.254 1.339 1.00 0.00 N ATOM 238 CA ILE A 16 47.008 3.323 2.389 1.00 0.00 C ATOM 239 C ILE A 16 47.201 4.061 3.659 1.00 0.00 C ATOM 240 O ILE A 16 46.610 3.751 4.694 1.00 0.00 O ATOM 241 CB ILE A 16 48.232 2.408 2.059 1.00 0.00 C ATOM 242 CG1 ILE A 16 48.741 1.695 3.346 1.00 0.00 C ATOM 243 CG2 ILE A 16 49.391 3.237 1.435 1.00 0.00 C ATOM 244 CD1 ILE A 16 49.411 0.355 3.000 1.00 0.00 C ATOM 0 H ILE A 16 46.585 5.216 1.658 1.00 0.00 H new ATOM 0 HA ILE A 16 46.161 2.644 2.492 1.00 0.00 H new ATOM 0 HB ILE A 16 47.904 1.660 1.337 1.00 0.00 H new ATOM 0 HG12 ILE A 16 49.451 2.338 3.867 1.00 0.00 H new ATOM 0 HG13 ILE A 16 47.907 1.524 4.027 1.00 0.00 H new ATOM 0 HG21 ILE A 16 50.231 2.579 1.214 1.00 0.00 H new ATOM 0 HG22 ILE A 16 49.047 3.708 0.514 1.00 0.00 H new ATOM 0 HG23 ILE A 16 49.708 4.006 2.139 1.00 0.00 H new ATOM 0 HD11 ILE A 16 49.759 -0.125 3.915 1.00 0.00 H new ATOM 0 HD12 ILE A 16 48.691 -0.294 2.501 1.00 0.00 H new ATOM 0 HD13 ILE A 16 50.259 0.532 2.339 1.00 0.00 H new ATOM 256 N GLY A 17 47.936 5.092 3.532 1.00 0.00 N ATOM 257 CA GLY A 17 48.125 5.983 4.630 1.00 0.00 C ATOM 258 C GLY A 17 46.835 6.752 4.748 1.00 0.00 C ATOM 259 O GLY A 17 46.558 7.394 5.761 1.00 0.00 O ATOM 0 H GLY A 17 48.426 5.352 2.676 1.00 0.00 H new ATOM 0 HA2 GLY A 17 48.341 5.436 5.547 1.00 0.00 H new ATOM 0 HA3 GLY A 17 48.967 6.652 4.452 1.00 0.00 H new ATOM 263 N HIS A 18 46.014 6.639 3.677 1.00 0.00 N ATOM 264 CA HIS A 18 44.704 7.291 3.650 1.00 0.00 C ATOM 265 C HIS A 18 43.644 6.342 4.216 1.00 0.00 C ATOM 266 O HIS A 18 42.797 6.761 5.005 1.00 0.00 O ATOM 267 CB HIS A 18 44.329 7.699 2.197 1.00 0.00 C ATOM 268 CG HIS A 18 44.543 9.181 1.977 1.00 0.00 C ATOM 269 ND1 HIS A 18 43.840 9.890 1.016 1.00 0.00 N ATOM 270 CD2 HIS A 18 45.369 10.094 2.587 1.00 0.00 C ATOM 271 CE1 HIS A 18 44.250 11.171 1.076 1.00 0.00 C ATOM 272 NE2 HIS A 18 45.181 11.350 2.016 1.00 0.00 N ATOM 0 H HIS A 18 46.241 6.108 2.836 1.00 0.00 H new ATOM 0 HA HIS A 18 44.747 8.192 4.263 1.00 0.00 H new ATOM 0 HB2 HIS A 18 44.933 7.132 1.489 1.00 0.00 H new ATOM 0 HB3 HIS A 18 43.287 7.446 2.002 1.00 0.00 H new ATOM 0 HD2 HIS A 18 46.059 9.871 3.387 1.00 0.00 H new ATOM 0 HE1 HIS A 18 43.872 11.958 0.441 1.00 0.00 H new ATOM 0 HE2 HIS A 18 45.653 12.220 2.263 1.00 0.00 H new ATOM 280 N ALA A 19 43.679 5.066 3.807 1.00 0.00 N ATOM 281 CA ALA A 19 42.676 4.116 4.300 1.00 0.00 C ATOM 282 C ALA A 19 42.992 2.683 3.892 1.00 0.00 C ATOM 283 O ALA A 19 42.093 1.945 3.492 1.00 0.00 O ATOM 284 CB ALA A 19 41.309 4.484 3.738 1.00 0.00 C ATOM 0 H ALA A 19 44.365 4.679 3.159 1.00 0.00 H new ATOM 0 HA ALA A 19 42.683 4.174 5.388 1.00 0.00 H new ATOM 0 HB1 ALA A 19 40.563 3.778 4.104 1.00 0.00 H new ATOM 0 HB2 ALA A 19 41.043 5.491 4.058 1.00 0.00 H new ATOM 0 HB3 ALA A 19 41.341 4.446 2.649 1.00 0.00 H new ATOM 290 N ALA A 20 44.252 2.292 3.974 1.00 0.00 N ATOM 291 CA ALA A 20 44.636 0.939 3.588 1.00 0.00 C ATOM 292 C ALA A 20 44.497 0.754 2.073 1.00 0.00 C ATOM 293 O ALA A 20 45.093 -0.158 1.500 1.00 0.00 O ATOM 294 CB ALA A 20 43.780 -0.087 4.337 1.00 0.00 C ATOM 0 H ALA A 20 45.019 2.880 4.299 1.00 0.00 H new ATOM 0 HA ALA A 20 45.681 0.782 3.857 1.00 0.00 H new ATOM 0 HB1 ALA A 20 44.076 -1.093 4.041 1.00 0.00 H new ATOM 0 HB2 ALA A 20 43.925 0.032 5.411 1.00 0.00 H new ATOM 0 HB3 ALA A 20 42.729 0.069 4.093 1.00 0.00 H new ATOM 300 N VAL A 21 43.706 1.621 1.421 1.00 0.00 N ATOM 301 CA VAL A 21 43.507 1.529 -0.028 1.00 0.00 C ATOM 302 C VAL A 21 43.265 2.911 -0.632 1.00 0.00 C ATOM 303 O VAL A 21 43.633 3.155 -1.778 1.00 0.00 O ATOM 304 CB VAL A 21 42.297 0.634 -0.364 1.00 0.00 C ATOM 305 CG1 VAL A 21 42.198 0.458 -1.884 1.00 0.00 C ATOM 306 CG2 VAL A 21 42.473 -0.737 0.298 1.00 0.00 C ATOM 0 H VAL A 21 43.201 2.384 1.871 1.00 0.00 H new ATOM 0 HA VAL A 21 44.413 1.094 -0.450 1.00 0.00 H new ATOM 0 HB VAL A 21 41.386 1.102 0.009 1.00 0.00 H new ATOM 0 HG11 VAL A 21 41.343 -0.175 -2.122 1.00 0.00 H new ATOM 0 HG12 VAL A 21 42.071 1.432 -2.356 1.00 0.00 H new ATOM 0 HG13 VAL A 21 43.110 -0.009 -2.256 1.00 0.00 H new ATOM 0 HG21 VAL A 21 41.617 -1.369 0.060 1.00 0.00 H new ATOM 0 HG22 VAL A 21 43.384 -1.206 -0.073 1.00 0.00 H new ATOM 0 HG23 VAL A 21 42.543 -0.613 1.379 1.00 0.00 H new ATOM 316 N ASN A 22 42.643 3.801 0.151 1.00 0.00 N ATOM 317 CA ASN A 22 42.333 5.173 -0.288 1.00 0.00 C ATOM 318 C ASN A 22 41.156 5.712 0.533 1.00 0.00 C ATOM 319 O ASN A 22 41.204 6.827 1.049 1.00 0.00 O ATOM 320 CB ASN A 22 41.994 5.215 -1.804 1.00 0.00 C ATOM 321 CG ASN A 22 41.142 6.446 -2.153 1.00 0.00 C ATOM 322 OD1 ASN A 22 41.304 7.497 -1.565 1.00 0.00 O ATOM 323 ND2 ASN A 22 40.236 6.354 -3.089 1.00 0.00 N ATOM 0 H ASN A 22 42.340 3.595 1.103 1.00 0.00 H new ATOM 0 HA ASN A 22 43.211 5.798 -0.127 1.00 0.00 H new ATOM 0 HB2 ASN A 22 42.916 5.232 -2.385 1.00 0.00 H new ATOM 0 HB3 ASN A 22 41.458 4.308 -2.084 1.00 0.00 H new ATOM 0 HD21 ASN A 22 39.664 7.164 -3.327 1.00 0.00 H new ATOM 0 HD22 ASN A 22 40.100 5.472 -3.582 1.00 0.00 H new ATOM 330 N HIS A 23 40.102 4.909 0.642 1.00 0.00 N ATOM 331 CA HIS A 23 38.920 5.315 1.395 1.00 0.00 C ATOM 332 C HIS A 23 37.953 4.144 1.539 1.00 0.00 C ATOM 333 O HIS A 23 36.844 4.300 2.049 1.00 0.00 O ATOM 334 CB HIS A 23 38.221 6.476 0.684 1.00 0.00 C ATOM 335 CG HIS A 23 37.017 6.903 1.479 1.00 0.00 C ATOM 336 ND1 HIS A 23 37.054 7.047 2.857 1.00 0.00 N ATOM 337 CD2 HIS A 23 35.737 7.222 1.102 1.00 0.00 C ATOM 338 CE1 HIS A 23 35.831 7.438 3.257 1.00 0.00 C ATOM 339 NE2 HIS A 23 34.989 7.559 2.227 1.00 0.00 N ATOM 0 H HIS A 23 40.042 3.981 0.223 1.00 0.00 H new ATOM 0 HA HIS A 23 39.234 5.637 2.388 1.00 0.00 H new ATOM 0 HB2 HIS A 23 38.910 7.313 0.570 1.00 0.00 H new ATOM 0 HB3 HIS A 23 37.919 6.173 -0.318 1.00 0.00 H new ATOM 0 HD2 HIS A 23 35.366 7.213 0.088 1.00 0.00 H new ATOM 0 HE1 HIS A 23 35.562 7.631 4.285 1.00 0.00 H new ATOM 0 HE2 HIS A 23 34.008 7.838 2.258 1.00 0.00 H new ATOM 347 N TYR A 24 38.382 2.972 1.083 1.00 0.00 N ATOM 348 CA TYR A 24 37.548 1.778 1.162 1.00 0.00 C ATOM 349 C TYR A 24 37.478 1.270 2.599 1.00 0.00 C ATOM 350 O TYR A 24 36.988 0.170 2.857 1.00 0.00 O ATOM 351 CB TYR A 24 38.120 0.683 0.256 1.00 0.00 C ATOM 352 CG TYR A 24 37.121 -0.445 0.122 1.00 0.00 C ATOM 353 CD1 TYR A 24 37.257 -1.611 0.908 1.00 0.00 C ATOM 354 CD2 TYR A 24 36.051 -0.331 -0.792 1.00 0.00 C ATOM 355 CE1 TYR A 24 36.323 -2.663 0.778 1.00 0.00 C ATOM 356 CE2 TYR A 24 35.118 -1.383 -0.920 1.00 0.00 C ATOM 357 CZ TYR A 24 35.253 -2.549 -0.136 1.00 0.00 C ATOM 358 OH TYR A 24 34.420 -3.626 -0.356 1.00 0.00 O ATOM 0 H TYR A 24 39.297 2.823 0.657 1.00 0.00 H new ATOM 0 HA TYR A 24 36.542 2.034 0.830 1.00 0.00 H new ATOM 0 HB2 TYR A 24 38.351 1.095 -0.726 1.00 0.00 H new ATOM 0 HB3 TYR A 24 39.055 0.306 0.671 1.00 0.00 H new ATOM 0 HD1 TYR A 24 38.075 -1.698 1.608 1.00 0.00 H new ATOM 0 HD2 TYR A 24 35.946 0.560 -1.393 1.00 0.00 H new ATOM 0 HE1 TYR A 24 36.428 -3.555 1.378 1.00 0.00 H new ATOM 0 HE2 TYR A 24 34.299 -1.295 -1.619 1.00 0.00 H new ATOM 0 HH TYR A 24 33.735 -3.381 -1.012 1.00 0.00 H new ATOM 368 N LEU A 25 37.972 2.079 3.532 1.00 0.00 N ATOM 369 CA LEU A 25 37.961 1.701 4.941 1.00 0.00 C ATOM 370 C LEU A 25 38.254 2.922 5.816 1.00 0.00 C ATOM 371 O LEU A 25 37.805 4.030 5.523 1.00 0.00 O ATOM 372 CB LEU A 25 39.013 0.601 5.188 1.00 0.00 C ATOM 373 CG LEU A 25 38.642 -0.240 6.421 1.00 0.00 C ATOM 374 CD1 LEU A 25 39.683 -1.351 6.600 1.00 0.00 C ATOM 375 CD2 LEU A 25 38.609 0.646 7.678 1.00 0.00 C ATOM 0 H LEU A 25 38.382 2.993 3.340 1.00 0.00 H new ATOM 0 HA LEU A 25 36.975 1.317 5.203 1.00 0.00 H new ATOM 0 HB2 LEU A 25 39.086 -0.043 4.311 1.00 0.00 H new ATOM 0 HB3 LEU A 25 39.993 1.055 5.333 1.00 0.00 H new ATOM 0 HG LEU A 25 37.654 -0.677 6.276 1.00 0.00 H new ATOM 0 HD11 LEU A 25 39.427 -1.952 7.473 1.00 0.00 H new ATOM 0 HD12 LEU A 25 39.695 -1.985 5.713 1.00 0.00 H new ATOM 0 HD13 LEU A 25 40.668 -0.907 6.742 1.00 0.00 H new ATOM 0 HD21 LEU A 25 38.345 0.039 8.544 1.00 0.00 H new ATOM 0 HD22 LEU A 25 39.591 1.093 7.834 1.00 0.00 H new ATOM 0 HD23 LEU A 25 37.868 1.434 7.548 1.00 0.00 H new