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= -0.227 K(o=-0.23,f=-1.2) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -1.03! C(o=-1!,f=-1.7!) USER MOD Single : A 18 HIS : no HE2:sc= -1.5 K(o=-1.5,f=-3.5!) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=-0.022) USER MOD Single : A 23 HIS : no HD1:sc= -2.29! C(o=-2.3!,f=-5.1!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 137 N ARG A 10 52.952 14.191 0.535 1.00 0.00 N ATOM 138 CA ARG A 10 51.500 14.263 0.393 1.00 0.00 C ATOM 139 C ARG A 10 50.998 13.117 -0.484 1.00 0.00 C ATOM 140 O ARG A 10 50.041 13.272 -1.241 1.00 0.00 O ATOM 141 CB ARG A 10 51.092 15.619 -0.218 1.00 0.00 C ATOM 142 CG ARG A 10 49.631 15.939 0.124 1.00 0.00 C ATOM 143 CD ARG A 10 49.263 17.308 -0.449 1.00 0.00 C ATOM 144 NE ARG A 10 50.052 18.365 0.247 1.00 0.00 N ATOM 145 CZ ARG A 10 49.971 19.606 -0.148 1.00 0.00 C ATOM 146 NH1 ARG A 10 50.170 20.576 0.702 1.00 0.00 N ATOM 147 NH2 ARG A 10 49.689 19.878 -1.393 1.00 0.00 N ATOM 0 HA ARG A 10 51.047 14.173 1.380 1.00 0.00 H new ATOM 0 HB2 ARG A 10 51.742 16.407 0.162 1.00 0.00 H new ATOM 0 HB3 ARG A 10 51.222 15.592 -1.300 1.00 0.00 H new ATOM 0 HG2 ARG A 10 48.974 15.172 -0.286 1.00 0.00 H new ATOM 0 HG3 ARG A 10 49.490 15.935 1.205 1.00 0.00 H new ATOM 0 HD2 ARG A 10 49.466 17.333 -1.520 1.00 0.00 H new ATOM 0 HD3 ARG A 10 48.196 17.493 -0.323 1.00 0.00 H new ATOM 0 HE ARG A 10 50.655 18.118 1.032 1.00 0.00 H new ATOM 0 HH11 ARG A 10 50.389 20.364 1.675 1.00 0.00 H new ATOM 0 HH12 ARG A 10 50.107 21.546 0.393 1.00 0.00 H new ATOM 0 HH21 ARG A 10 49.532 19.120 -2.058 1.00 0.00 H new ATOM 0 HH22 ARG A 10 49.626 20.848 -1.701 1.00 0.00 H new ATOM 161 N HIS A 11 51.651 11.964 -0.369 1.00 0.00 N ATOM 162 CA HIS A 11 51.260 10.794 -1.150 1.00 0.00 C ATOM 163 C HIS A 11 51.731 9.532 -0.492 1.00 0.00 C ATOM 164 O HIS A 11 52.764 9.511 0.176 1.00 0.00 O ATOM 165 CB HIS A 11 51.802 10.885 -2.577 1.00 0.00 C ATOM 166 CG HIS A 11 51.294 9.719 -3.380 1.00 0.00 C ATOM 167 ND1 HIS A 11 49.942 9.436 -3.501 1.00 0.00 N ATOM 168 CD2 HIS A 11 51.945 8.753 -4.107 1.00 0.00 C ATOM 169 CE1 HIS A 11 49.823 8.342 -4.274 1.00 0.00 C ATOM 170 NE2 HIS A 11 51.014 7.884 -4.670 1.00 0.00 N ATOM 0 H HIS A 11 52.447 11.815 0.252 1.00 0.00 H new ATOM 0 HA HIS A 11 50.171 10.772 -1.197 1.00 0.00 H new ATOM 0 HB2 HIS A 11 51.489 11.822 -3.038 1.00 0.00 H new ATOM 0 HB3 HIS A 11 52.892 10.885 -2.564 1.00 0.00 H new ATOM 0 HD2 HIS A 11 53.016 8.679 -4.224 1.00 0.00 H new ATOM 0 HE1 HIS A 11 48.880 7.889 -4.542 1.00 0.00 H new ATOM 0 HE2 HIS A 11 51.201 7.072 -5.258 1.00 0.00 H new ATOM 178 N ALA A 12 50.907 8.500 -0.687 1.00 0.00 N ATOM 179 CA ALA A 12 51.099 7.164 -0.131 1.00 0.00 C ATOM 180 C ALA A 12 50.870 7.186 1.349 1.00 0.00 C ATOM 181 O ALA A 12 50.215 6.311 1.909 1.00 0.00 O ATOM 182 CB ALA A 12 52.433 6.764 -0.302 1.00 0.00 C ATOM 0 H ALA A 12 50.063 8.576 -1.254 1.00 0.00 H new ATOM 0 HA ALA A 12 50.405 6.492 -0.637 1.00 0.00 H new ATOM 0 HB1 ALA A 12 52.570 5.766 0.115 1.00 0.00 H new ATOM 0 HB2 ALA A 12 52.675 6.750 -1.365 1.00 0.00 H new ATOM 0 HB3 ALA A 12 53.092 7.465 0.211 1.00 0.00 H new ATOM 188 N ALA A 13 51.205 8.350 1.942 1.00 0.00 N ATOM 189 CA ALA A 13 50.723 8.563 3.252 1.00 0.00 C ATOM 190 C ALA A 13 49.244 8.533 2.867 1.00 0.00 C ATOM 191 O ALA A 13 48.318 8.661 3.668 1.00 0.00 O ATOM 192 CB ALA A 13 51.148 9.917 3.808 1.00 0.00 C ATOM 0 H ALA A 13 51.774 9.094 1.537 1.00 0.00 H new ATOM 0 HA ALA A 13 51.055 7.877 4.031 1.00 0.00 H new ATOM 0 HB1 ALA A 13 50.754 10.036 4.817 1.00 0.00 H new ATOM 0 HB2 ALA A 13 52.236 9.974 3.834 1.00 0.00 H new ATOM 0 HB3 ALA A 13 50.758 10.711 3.171 1.00 0.00 H new ATOM 198 N LYS A 14 49.125 8.275 1.503 1.00 0.00 N ATOM 199 CA LYS A 14 47.852 8.117 0.807 1.00 0.00 C ATOM 200 C LYS A 14 47.692 6.714 0.238 1.00 0.00 C ATOM 201 O LYS A 14 48.479 5.833 0.517 1.00 0.00 O ATOM 202 CB LYS A 14 47.915 9.048 -0.383 1.00 0.00 C ATOM 203 CG LYS A 14 46.523 9.309 -1.027 1.00 0.00 C ATOM 204 CD LYS A 14 46.401 10.780 -1.458 1.00 0.00 C ATOM 205 CE LYS A 14 45.114 10.972 -2.262 1.00 0.00 C ATOM 206 NZ LYS A 14 44.998 12.398 -2.679 1.00 0.00 N ATOM 0 H LYS A 14 49.934 8.178 0.889 1.00 0.00 H new ATOM 0 HA LYS A 14 47.034 8.317 1.499 1.00 0.00 H new ATOM 0 HB2 LYS A 14 48.348 9.998 -0.071 1.00 0.00 H new ATOM 0 HB3 LYS A 14 48.582 8.624 -1.133 1.00 0.00 H new ATOM 0 HG2 LYS A 14 46.386 8.658 -1.890 1.00 0.00 H new ATOM 0 HG3 LYS A 14 45.734 9.065 -0.315 1.00 0.00 H new ATOM 0 HD2 LYS A 14 46.394 11.427 -0.581 1.00 0.00 H new ATOM 0 HD3 LYS A 14 47.264 11.066 -2.059 1.00 0.00 H new ATOM 0 HE2 LYS A 14 45.120 10.325 -3.139 1.00 0.00 H new ATOM 0 HE3 LYS A 14 44.251 10.686 -1.661 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 44.123 12.530 -3.226 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 44.974 13.006 -1.835 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 45.816 12.655 -3.267 1.00 0.00 H new ATOM 220 N HIS A 15 46.665 6.559 -0.610 1.00 0.00 N ATOM 221 CA HIS A 15 46.370 5.297 -1.296 1.00 0.00 C ATOM 222 C HIS A 15 46.705 4.094 -0.434 1.00 0.00 C ATOM 223 O HIS A 15 46.856 2.987 -0.942 1.00 0.00 O ATOM 224 CB HIS A 15 47.165 5.223 -2.602 1.00 0.00 C ATOM 225 CG HIS A 15 46.732 4.016 -3.387 1.00 0.00 C ATOM 226 ND1 HIS A 15 47.550 2.908 -3.548 1.00 0.00 N ATOM 227 CD2 HIS A 15 45.573 3.728 -4.064 1.00 0.00 C ATOM 228 CE1 HIS A 15 46.877 2.014 -4.295 1.00 0.00 C ATOM 229 NE2 HIS A 15 45.667 2.463 -4.636 1.00 0.00 N ATOM 0 H HIS A 15 46.014 7.310 -0.839 1.00 0.00 H new ATOM 0 HA HIS A 15 45.300 5.275 -1.504 1.00 0.00 H new ATOM 0 HB2 HIS A 15 47.005 6.128 -3.189 1.00 0.00 H new ATOM 0 HB3 HIS A 15 48.232 5.166 -2.387 1.00 0.00 H new ATOM 0 HD2 HIS A 15 44.718 4.384 -4.141 1.00 0.00 H new ATOM 0 HE1 HIS A 15 47.268 1.050 -4.584 1.00 0.00 H new ATOM 0 HE2 HIS A 15 44.963 1.982 -5.196 1.00 0.00 H new ATOM 237 N ILE A 16 46.809 4.334 0.863 1.00 0.00 N ATOM 238 CA ILE A 16 47.122 3.305 1.818 1.00 0.00 C ATOM 239 C ILE A 16 47.294 3.916 3.158 1.00 0.00 C ATOM 240 O ILE A 16 46.689 3.508 4.150 1.00 0.00 O ATOM 241 CB ILE A 16 48.356 2.450 1.389 1.00 0.00 C ATOM 242 CG1 ILE A 16 48.852 1.569 2.552 1.00 0.00 C ATOM 243 CG2 ILE A 16 49.522 3.348 0.901 1.00 0.00 C ATOM 244 CD1 ILE A 16 47.721 0.653 3.033 1.00 0.00 C ATOM 0 H ILE A 16 46.676 5.257 1.277 1.00 0.00 H new ATOM 0 HA ILE A 16 46.289 2.603 1.860 1.00 0.00 H new ATOM 0 HB ILE A 16 48.030 1.812 0.567 1.00 0.00 H new ATOM 0 HG12 ILE A 16 49.704 0.970 2.229 1.00 0.00 H new ATOM 0 HG13 ILE A 16 49.197 2.197 3.373 1.00 0.00 H new ATOM 0 HG21 ILE A 16 50.366 2.722 0.610 1.00 0.00 H new ATOM 0 HG22 ILE A 16 49.194 3.937 0.044 1.00 0.00 H new ATOM 0 HG23 ILE A 16 49.827 4.017 1.706 1.00 0.00 H new ATOM 0 HD11 ILE A 16 48.079 0.033 3.855 1.00 0.00 H new ATOM 0 HD12 ILE A 16 46.882 1.259 3.375 1.00 0.00 H new ATOM 0 HD13 ILE A 16 47.396 0.014 2.212 1.00 0.00 H new ATOM 256 N GLY A 17 48.029 4.953 3.147 1.00 0.00 N ATOM 257 CA GLY A 17 48.204 5.725 4.335 1.00 0.00 C ATOM 258 C GLY A 17 46.899 6.446 4.552 1.00 0.00 C ATOM 259 O GLY A 17 46.618 6.961 5.633 1.00 0.00 O ATOM 0 H GLY A 17 48.529 5.301 2.329 1.00 0.00 H new ATOM 0 HA2 GLY A 17 48.444 5.086 5.185 1.00 0.00 H new ATOM 0 HA3 GLY A 17 49.027 6.431 4.225 1.00 0.00 H new ATOM 263 N HIS A 18 46.068 6.438 3.483 1.00 0.00 N ATOM 264 CA HIS A 18 44.741 7.058 3.544 1.00 0.00 C ATOM 265 C HIS A 18 43.699 6.003 3.933 1.00 0.00 C ATOM 266 O HIS A 18 42.869 6.249 4.805 1.00 0.00 O ATOM 267 CB HIS A 18 44.370 7.692 2.175 1.00 0.00 C ATOM 268 CG HIS A 18 44.667 9.174 2.174 1.00 0.00 C ATOM 269 ND1 HIS A 18 45.669 9.728 2.955 1.00 0.00 N ATOM 270 CD2 HIS A 18 44.103 10.223 1.490 1.00 0.00 C ATOM 271 CE1 HIS A 18 45.676 11.053 2.726 1.00 0.00 C ATOM 272 NE2 HIS A 18 44.742 11.408 1.841 1.00 0.00 N ATOM 0 H HIS A 18 46.296 6.013 2.584 1.00 0.00 H new ATOM 0 HA HIS A 18 44.756 7.848 4.295 1.00 0.00 H new ATOM 0 HB2 HIS A 18 44.931 7.203 1.378 1.00 0.00 H new ATOM 0 HB3 HIS A 18 43.313 7.528 1.967 1.00 0.00 H new ATOM 0 HD1 HIS A 18 46.288 9.223 3.588 1.00 0.00 H new ATOM 0 HD2 HIS A 18 43.288 10.141 0.787 1.00 0.00 H new ATOM 0 HE1 HIS A 18 46.355 11.746 3.201 1.00 0.00 H new ATOM 280 N ALA A 19 43.748 4.831 3.281 1.00 0.00 N ATOM 281 CA ALA A 19 42.792 3.755 3.575 1.00 0.00 C ATOM 282 C ALA A 19 42.854 2.676 2.492 1.00 0.00 C ATOM 283 O ALA A 19 41.962 1.834 2.398 1.00 0.00 O ATOM 284 CB ALA A 19 41.362 4.320 3.659 1.00 0.00 C ATOM 0 H ALA A 19 44.430 4.607 2.556 1.00 0.00 H new ATOM 0 HA ALA A 19 43.059 3.312 4.534 1.00 0.00 H new ATOM 0 HB1 ALA A 19 40.664 3.512 3.877 1.00 0.00 H new ATOM 0 HB2 ALA A 19 41.312 5.067 4.451 1.00 0.00 H new ATOM 0 HB3 ALA A 19 41.097 4.782 2.708 1.00 0.00 H new ATOM 290 N ALA A 20 43.898 2.716 1.675 1.00 0.00 N ATOM 291 CA ALA A 20 44.047 1.742 0.599 1.00 0.00 C ATOM 292 C ALA A 20 42.868 1.853 -0.360 1.00 0.00 C ATOM 293 O ALA A 20 42.728 1.059 -1.291 1.00 0.00 O ATOM 294 CB ALA A 20 44.132 0.333 1.176 1.00 0.00 C ATOM 0 H ALA A 20 44.648 3.405 1.734 1.00 0.00 H new ATOM 0 HA ALA A 20 44.968 1.948 0.053 1.00 0.00 H new ATOM 0 HB1 ALA A 20 44.243 -0.386 0.365 1.00 0.00 H new ATOM 0 HB2 ALA A 20 44.992 0.264 1.842 1.00 0.00 H new ATOM 0 HB3 ALA A 20 43.222 0.113 1.734 1.00 0.00 H new ATOM 300 N VAL A 21 42.022 2.854 -0.118 1.00 0.00 N ATOM 301 CA VAL A 21 40.841 3.096 -0.945 1.00 0.00 C ATOM 302 C VAL A 21 40.600 4.597 -1.054 1.00 0.00 C ATOM 303 O VAL A 21 39.757 5.038 -1.831 1.00 0.00 O ATOM 304 CB VAL A 21 39.593 2.439 -0.318 1.00 0.00 C ATOM 305 CG1 VAL A 21 38.380 2.611 -1.248 1.00 0.00 C ATOM 306 CG2 VAL A 21 39.869 0.946 -0.092 1.00 0.00 C ATOM 0 H VAL A 21 42.135 3.515 0.651 1.00 0.00 H new ATOM 0 HA VAL A 21 41.015 2.665 -1.931 1.00 0.00 H new ATOM 0 HB VAL A 21 39.373 2.919 0.635 1.00 0.00 H new ATOM 0 HG11 VAL A 21 37.505 2.144 -0.795 1.00 0.00 H new ATOM 0 HG12 VAL A 21 38.186 3.673 -1.400 1.00 0.00 H new ATOM 0 HG13 VAL A 21 38.588 2.139 -2.208 1.00 0.00 H new ATOM 0 HG21 VAL A 21 38.991 0.477 0.351 1.00 0.00 H new ATOM 0 HG22 VAL A 21 40.093 0.469 -1.046 1.00 0.00 H new ATOM 0 HG23 VAL A 21 40.720 0.831 0.580 1.00 0.00 H new ATOM 316 N ASN A 22 41.364 5.353 -0.249 1.00 0.00 N ATOM 317 CA ASN A 22 41.299 6.827 -0.180 1.00 0.00 C ATOM 318 C ASN A 22 40.592 7.257 1.099 1.00 0.00 C ATOM 319 O ASN A 22 40.953 8.258 1.717 1.00 0.00 O ATOM 320 CB ASN A 22 40.580 7.453 -1.387 1.00 0.00 C ATOM 321 CG ASN A 22 40.850 8.961 -1.421 1.00 0.00 C ATOM 322 OD1 ASN A 22 41.920 9.389 -1.802 1.00 0.00 O ATOM 323 ND2 ASN A 22 39.916 9.787 -1.035 1.00 0.00 N ATOM 0 H ASN A 22 42.057 4.953 0.384 1.00 0.00 H new ATOM 0 HA ASN A 22 42.328 7.185 -0.189 1.00 0.00 H new ATOM 0 HB2 ASN A 22 40.928 6.990 -2.310 1.00 0.00 H new ATOM 0 HB3 ASN A 22 39.508 7.267 -1.321 1.00 0.00 H new ATOM 0 HD21 ASN A 22 40.085 10.793 -1.053 1.00 0.00 H new ATOM 0 HD22 ASN A 22 39.017 9.427 -0.715 1.00 0.00 H new ATOM 330 N HIS A 23 39.582 6.490 1.489 1.00 0.00 N ATOM 331 CA HIS A 23 38.824 6.792 2.698 1.00 0.00 C ATOM 332 C HIS A 23 37.883 5.641 3.042 1.00 0.00 C ATOM 333 O HIS A 23 36.876 5.427 2.367 1.00 0.00 O ATOM 334 CB HIS A 23 38.015 8.076 2.502 1.00 0.00 C ATOM 335 CG HIS A 23 37.036 7.885 1.377 1.00 0.00 C ATOM 336 ND1 HIS A 23 37.360 7.181 0.228 1.00 0.00 N ATOM 337 CD2 HIS A 23 35.738 8.301 1.210 1.00 0.00 C ATOM 338 CE1 HIS A 23 36.279 7.193 -0.572 1.00 0.00 C ATOM 339 NE2 HIS A 23 35.262 7.862 -0.023 1.00 0.00 N ATOM 0 H HIS A 23 39.269 5.658 0.989 1.00 0.00 H new ATOM 0 HA HIS A 23 39.527 6.929 3.520 1.00 0.00 H new ATOM 0 HB2 HIS A 23 37.485 8.328 3.420 1.00 0.00 H new ATOM 0 HB3 HIS A 23 38.682 8.909 2.280 1.00 0.00 H new ATOM 0 HD2 HIS A 23 35.173 8.880 1.925 1.00 0.00 H new ATOM 0 HE1 HIS A 23 36.238 6.719 -1.541 1.00 0.00 H new ATOM 0 HE2 HIS A 23 34.336 8.018 -0.421 1.00 0.00 H new ATOM 347 N TYR A 24 38.217 4.903 4.095 1.00 0.00 N ATOM 348 CA TYR A 24 37.394 3.776 4.518 1.00 0.00 C ATOM 349 C TYR A 24 35.985 4.246 4.869 1.00 0.00 C ATOM 350 O TYR A 24 35.084 3.435 5.080 1.00 0.00 O ATOM 351 CB TYR A 24 38.027 3.092 5.732 1.00 0.00 C ATOM 352 CG TYR A 24 37.167 1.926 6.163 1.00 0.00 C ATOM 353 CD1 TYR A 24 36.173 2.108 7.150 1.00 0.00 C ATOM 354 CD2 TYR A 24 37.357 0.655 5.579 1.00 0.00 C ATOM 355 CE1 TYR A 24 35.371 1.019 7.553 1.00 0.00 C ATOM 356 CE2 TYR A 24 36.554 -0.434 5.981 1.00 0.00 C ATOM 357 CZ TYR A 24 35.560 -0.253 6.968 1.00 0.00 C ATOM 358 OH TYR A 24 34.739 -1.304 7.320 1.00 0.00 O ATOM 0 H TYR A 24 39.046 5.063 4.668 1.00 0.00 H new ATOM 0 HA TYR A 24 37.332 3.064 3.695 1.00 0.00 H new ATOM 0 HB2 TYR A 24 39.030 2.745 5.484 1.00 0.00 H new ATOM 0 HB3 TYR A 24 38.129 3.804 6.551 1.00 0.00 H new ATOM 0 HD1 TYR A 24 36.027 3.081 7.596 1.00 0.00 H new ATOM 0 HD2 TYR A 24 38.117 0.516 4.824 1.00 0.00 H new ATOM 0 HE1 TYR A 24 34.612 1.158 8.309 1.00 0.00 H new ATOM 0 HE2 TYR A 24 36.700 -1.406 5.534 1.00 0.00 H new ATOM 0 HH TYR A 24 35.004 -2.107 6.824 1.00 0.00 H new ATOM 368 N LEU A 25 35.803 5.562 4.928 1.00 0.00 N ATOM 369 CA LEU A 25 34.501 6.128 5.253 1.00 0.00 C ATOM 370 C LEU A 25 33.531 5.937 4.090 1.00 0.00 C ATOM 371 O LEU A 25 33.382 6.817 3.241 1.00 0.00 O ATOM 372 CB LEU A 25 34.647 7.626 5.564 1.00 0.00 C ATOM 373 CG LEU A 25 33.347 8.180 6.204 1.00 0.00 C ATOM 374 CD1 LEU A 25 33.336 7.922 7.720 1.00 0.00 C ATOM 375 CD2 LEU A 25 33.258 9.693 5.966 1.00 0.00 C ATOM 0 H LEU A 25 36.536 6.251 4.756 1.00 0.00 H new ATOM 0 HA LEU A 25 34.106 5.613 6.128 1.00 0.00 H new ATOM 0 HB2 LEU A 25 35.487 7.782 6.241 1.00 0.00 H new ATOM 0 HB3 LEU A 25 34.870 8.173 4.648 1.00 0.00 H new ATOM 0 HG LEU A 25 32.498 7.673 5.745 1.00 0.00 H new ATOM 0 HD11 LEU A 25 32.416 8.318 8.150 1.00 0.00 H new ATOM 0 HD12 LEU A 25 33.392 6.850 7.907 1.00 0.00 H new ATOM 0 HD13 LEU A 25 34.193 8.415 8.179 1.00 0.00 H new ATOM 0 HD21 LEU A 25 32.344 10.079 6.417 1.00 0.00 H new ATOM 0 HD22 LEU A 25 34.120 10.184 6.417 1.00 0.00 H new ATOM 0 HD23 LEU A 25 33.247 9.893 4.895 1.00 0.00 H new