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= -0.155 X(o=-0.15,f=-0.15) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -1.27! C(o=-1.3!,f=-2.1!) USER MOD Single : A 18 HIS : no HE2:sc= -1.83 K(o=-1.8,f=-3.4!) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=-0.017) USER MOD Single : A 23 HIS : no HD1:sc= -1! C(o=-1!,f=-3.6!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 137 N ARG A 10 51.778 14.936 -0.151 1.00 0.00 N ATOM 138 CA ARG A 10 50.396 15.133 -0.599 1.00 0.00 C ATOM 139 C ARG A 10 49.921 13.915 -1.381 1.00 0.00 C ATOM 140 O ARG A 10 48.826 13.912 -1.943 1.00 0.00 O ATOM 141 CB ARG A 10 50.302 16.379 -1.484 1.00 0.00 C ATOM 142 CG ARG A 10 50.923 17.574 -0.756 1.00 0.00 C ATOM 143 CD ARG A 10 50.869 18.814 -1.655 1.00 0.00 C ATOM 144 NE ARG A 10 49.462 19.322 -1.722 1.00 0.00 N ATOM 145 CZ ARG A 10 48.670 18.962 -2.700 1.00 0.00 C ATOM 146 NH1 ARG A 10 47.476 18.504 -2.438 1.00 0.00 N ATOM 147 NH2 ARG A 10 49.074 19.060 -3.936 1.00 0.00 N ATOM 0 HA ARG A 10 49.761 15.267 0.277 1.00 0.00 H new ATOM 0 HB2 ARG A 10 50.819 16.207 -2.428 1.00 0.00 H new ATOM 0 HB3 ARG A 10 49.260 16.589 -1.725 1.00 0.00 H new ATOM 0 HG2 ARG A 10 50.387 17.764 0.174 1.00 0.00 H new ATOM 0 HG3 ARG A 10 51.956 17.352 -0.489 1.00 0.00 H new ATOM 0 HD2 ARG A 10 51.528 19.589 -1.264 1.00 0.00 H new ATOM 0 HD3 ARG A 10 51.226 18.567 -2.655 1.00 0.00 H new ATOM 0 HE ARG A 10 49.118 19.954 -0.999 1.00 0.00 H new ATOM 0 HH11 ARG A 10 47.160 18.427 -1.471 1.00 0.00 H new ATOM 0 HH12 ARG A 10 46.859 18.223 -3.200 1.00 0.00 H new ATOM 0 HH21 ARG A 10 50.007 19.417 -4.141 1.00 0.00 H new ATOM 0 HH22 ARG A 10 48.457 18.779 -4.698 1.00 0.00 H new ATOM 161 N HIS A 11 50.752 12.879 -1.401 1.00 0.00 N ATOM 162 CA HIS A 11 50.412 11.648 -2.106 1.00 0.00 C ATOM 163 C HIS A 11 51.220 10.501 -1.576 1.00 0.00 C ATOM 164 O HIS A 11 52.376 10.669 -1.190 1.00 0.00 O ATOM 165 CB HIS A 11 50.629 11.806 -3.612 1.00 0.00 C ATOM 166 CG HIS A 11 50.137 10.576 -4.322 1.00 0.00 C ATOM 167 ND1 HIS A 11 50.987 9.745 -5.035 1.00 0.00 N ATOM 168 CD2 HIS A 11 48.886 10.022 -4.441 1.00 0.00 C ATOM 169 CE1 HIS A 11 50.245 8.745 -5.546 1.00 0.00 C ATOM 170 NE2 HIS A 11 48.957 8.866 -5.213 1.00 0.00 N ATOM 0 H HIS A 11 51.662 12.866 -0.940 1.00 0.00 H new ATOM 0 HA HIS A 11 49.356 11.437 -1.935 1.00 0.00 H new ATOM 0 HB2 HIS A 11 50.098 12.686 -3.976 1.00 0.00 H new ATOM 0 HB3 HIS A 11 51.687 11.962 -3.823 1.00 0.00 H new ATOM 0 HD2 HIS A 11 47.984 10.422 -4.002 1.00 0.00 H new ATOM 0 HE1 HIS A 11 50.642 7.943 -6.151 1.00 0.00 H new ATOM 0 HE2 HIS A 11 48.190 8.244 -5.469 1.00 0.00 H new ATOM 178 N ALA A 12 50.546 9.349 -1.536 1.00 0.00 N ATOM 179 CA ALA A 12 51.083 8.091 -1.020 1.00 0.00 C ATOM 180 C ALA A 12 51.206 8.169 0.471 1.00 0.00 C ATOM 181 O ALA A 12 50.855 7.244 1.195 1.00 0.00 O ATOM 182 CB ALA A 12 52.388 7.894 -1.497 1.00 0.00 C ATOM 0 H ALA A 12 49.586 9.265 -1.871 1.00 0.00 H new ATOM 0 HA ALA A 12 50.414 7.290 -1.334 1.00 0.00 H new ATOM 0 HB1 ALA A 12 52.780 6.954 -1.107 1.00 0.00 H new ATOM 0 HB2 ALA A 12 52.376 7.858 -2.586 1.00 0.00 H new ATOM 0 HB3 ALA A 12 53.024 8.716 -1.168 1.00 0.00 H new ATOM 188 N ALA A 13 51.472 9.409 0.933 1.00 0.00 N ATOM 189 CA ALA A 13 51.279 9.634 2.313 1.00 0.00 C ATOM 190 C ALA A 13 49.776 9.350 2.296 1.00 0.00 C ATOM 191 O ALA A 13 49.056 9.381 3.294 1.00 0.00 O ATOM 192 CB ALA A 13 51.592 11.071 2.711 1.00 0.00 C ATOM 0 H ALA A 13 51.800 10.202 0.382 1.00 0.00 H new ATOM 0 HA ALA A 13 51.892 9.062 3.009 1.00 0.00 H new ATOM 0 HB1 ALA A 13 51.429 11.196 3.781 1.00 0.00 H new ATOM 0 HB2 ALA A 13 52.632 11.296 2.474 1.00 0.00 H new ATOM 0 HB3 ALA A 13 50.940 11.751 2.163 1.00 0.00 H new ATOM 198 N LYS A 14 49.387 8.990 1.008 1.00 0.00 N ATOM 199 CA LYS A 14 48.030 8.588 0.642 1.00 0.00 C ATOM 200 C LYS A 14 47.980 7.142 0.174 1.00 0.00 C ATOM 201 O LYS A 14 48.948 6.418 0.276 1.00 0.00 O ATOM 202 CB LYS A 14 47.654 9.430 -0.558 1.00 0.00 C ATOM 203 CG LYS A 14 46.127 9.417 -0.855 1.00 0.00 C ATOM 204 CD LYS A 14 45.663 10.805 -1.326 1.00 0.00 C ATOM 205 CE LYS A 14 44.199 10.734 -1.770 1.00 0.00 C ATOM 206 NZ LYS A 14 43.815 12.020 -2.418 1.00 0.00 N ATOM 0 H LYS A 14 50.034 8.983 0.220 1.00 0.00 H new ATOM 0 HA LYS A 14 47.374 8.709 1.504 1.00 0.00 H new ATOM 0 HB2 LYS A 14 47.977 10.457 -0.390 1.00 0.00 H new ATOM 0 HB3 LYS A 14 48.192 9.066 -1.433 1.00 0.00 H new ATOM 0 HG2 LYS A 14 45.905 8.673 -1.620 1.00 0.00 H new ATOM 0 HG3 LYS A 14 45.578 9.127 0.041 1.00 0.00 H new ATOM 0 HD2 LYS A 14 45.774 11.530 -0.519 1.00 0.00 H new ATOM 0 HD3 LYS A 14 46.288 11.148 -2.151 1.00 0.00 H new ATOM 0 HE2 LYS A 14 44.058 9.907 -2.466 1.00 0.00 H new ATOM 0 HE3 LYS A 14 43.556 10.541 -0.911 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 42.821 11.973 -2.720 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 43.935 12.800 -1.740 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 44.421 12.186 -3.247 1.00 0.00 H new ATOM 220 N HIS A 15 46.824 6.769 -0.389 1.00 0.00 N ATOM 221 CA HIS A 15 46.591 5.432 -0.944 1.00 0.00 C ATOM 222 C HIS A 15 47.305 4.355 -0.146 1.00 0.00 C ATOM 223 O HIS A 15 47.491 3.241 -0.629 1.00 0.00 O ATOM 224 CB HIS A 15 47.071 5.389 -2.397 1.00 0.00 C ATOM 225 CG HIS A 15 46.690 4.072 -3.015 1.00 0.00 C ATOM 226 ND1 HIS A 15 47.629 3.094 -3.306 1.00 0.00 N ATOM 227 CD2 HIS A 15 45.479 3.556 -3.405 1.00 0.00 C ATOM 228 CE1 HIS A 15 46.974 2.051 -3.846 1.00 0.00 C ATOM 229 NE2 HIS A 15 45.661 2.280 -3.930 1.00 0.00 N ATOM 0 H HIS A 15 46.020 7.391 -0.472 1.00 0.00 H new ATOM 0 HA HIS A 15 45.520 5.234 -0.893 1.00 0.00 H new ATOM 0 HB2 HIS A 15 46.627 6.209 -2.962 1.00 0.00 H new ATOM 0 HB3 HIS A 15 48.152 5.522 -2.438 1.00 0.00 H new ATOM 0 HD2 HIS A 15 44.529 4.063 -3.318 1.00 0.00 H new ATOM 0 HE1 HIS A 15 47.452 1.139 -4.172 1.00 0.00 H new ATOM 0 HE2 HIS A 15 44.945 1.654 -4.300 1.00 0.00 H new ATOM 237 N ILE A 16 47.690 4.704 1.070 1.00 0.00 N ATOM 238 CA ILE A 16 48.379 3.801 1.948 1.00 0.00 C ATOM 239 C ILE A 16 48.758 4.520 3.189 1.00 0.00 C ATOM 240 O ILE A 16 48.486 4.090 4.310 1.00 0.00 O ATOM 241 CB ILE A 16 49.604 3.121 1.255 1.00 0.00 C ATOM 242 CG1 ILE A 16 50.508 2.417 2.285 1.00 0.00 C ATOM 243 CG2 ILE A 16 50.447 4.156 0.466 1.00 0.00 C ATOM 244 CD1 ILE A 16 49.702 1.366 3.054 1.00 0.00 C ATOM 0 H ILE A 16 47.528 5.629 1.469 1.00 0.00 H new ATOM 0 HA ILE A 16 47.706 2.985 2.211 1.00 0.00 H new ATOM 0 HB ILE A 16 49.206 2.380 0.562 1.00 0.00 H new ATOM 0 HG12 ILE A 16 51.350 1.944 1.780 1.00 0.00 H new ATOM 0 HG13 ILE A 16 50.923 3.149 2.978 1.00 0.00 H new ATOM 0 HG21 ILE A 16 51.292 3.654 -0.005 1.00 0.00 H new ATOM 0 HG22 ILE A 16 49.828 4.621 -0.301 1.00 0.00 H new ATOM 0 HG23 ILE A 16 50.815 4.922 1.149 1.00 0.00 H new ATOM 0 HD11 ILE A 16 50.347 0.872 3.780 1.00 0.00 H new ATOM 0 HD12 ILE A 16 48.875 1.850 3.573 1.00 0.00 H new ATOM 0 HD13 ILE A 16 49.309 0.627 2.356 1.00 0.00 H new ATOM 256 N GLY A 17 49.281 5.658 2.967 1.00 0.00 N ATOM 257 CA GLY A 17 49.598 6.529 4.053 1.00 0.00 C ATOM 258 C GLY A 17 48.281 7.064 4.548 1.00 0.00 C ATOM 259 O GLY A 17 48.181 7.613 5.646 1.00 0.00 O ATOM 0 H GLY A 17 49.505 6.023 2.041 1.00 0.00 H new ATOM 0 HA2 GLY A 17 50.124 5.993 4.843 1.00 0.00 H new ATOM 0 HA3 GLY A 17 50.251 7.338 3.727 1.00 0.00 H new ATOM 263 N HIS A 18 47.236 6.852 3.714 1.00 0.00 N ATOM 264 CA HIS A 18 45.880 7.273 4.074 1.00 0.00 C ATOM 265 C HIS A 18 45.165 6.115 4.778 1.00 0.00 C ATOM 266 O HIS A 18 44.509 6.320 5.797 1.00 0.00 O ATOM 267 CB HIS A 18 45.088 7.699 2.807 1.00 0.00 C ATOM 268 CG HIS A 18 45.080 9.204 2.662 1.00 0.00 C ATOM 269 ND1 HIS A 18 46.108 9.999 3.145 1.00 0.00 N ATOM 270 CD2 HIS A 18 44.177 10.067 2.091 1.00 0.00 C ATOM 271 CE1 HIS A 18 45.802 11.277 2.859 1.00 0.00 C ATOM 272 NE2 HIS A 18 44.635 11.375 2.217 1.00 0.00 N ATOM 0 H HIS A 18 47.312 6.399 2.804 1.00 0.00 H new ATOM 0 HA HIS A 18 45.936 8.130 4.745 1.00 0.00 H new ATOM 0 HB2 HIS A 18 45.536 7.246 1.923 1.00 0.00 H new ATOM 0 HB3 HIS A 18 44.065 7.329 2.871 1.00 0.00 H new ATOM 0 HD1 HIS A 18 46.945 9.674 3.629 1.00 0.00 H new ATOM 0 HD2 HIS A 18 43.252 9.775 1.616 1.00 0.00 H new ATOM 0 HE1 HIS A 18 46.424 12.121 3.117 1.00 0.00 H new ATOM 280 N ALA A 19 45.302 4.900 4.226 1.00 0.00 N ATOM 281 CA ALA A 19 44.663 3.711 4.808 1.00 0.00 C ATOM 282 C ALA A 19 44.606 2.588 3.772 1.00 0.00 C ATOM 283 O ALA A 19 43.883 1.607 3.951 1.00 0.00 O ATOM 284 CB ALA A 19 43.240 4.043 5.294 1.00 0.00 C ATOM 0 H ALA A 19 45.846 4.716 3.383 1.00 0.00 H new ATOM 0 HA ALA A 19 45.256 3.384 5.662 1.00 0.00 H new ATOM 0 HB1 ALA A 19 42.784 3.150 5.721 1.00 0.00 H new ATOM 0 HB2 ALA A 19 43.288 4.825 6.052 1.00 0.00 H new ATOM 0 HB3 ALA A 19 42.640 4.390 4.453 1.00 0.00 H new ATOM 290 N ALA A 20 45.354 2.743 2.686 1.00 0.00 N ATOM 291 CA ALA A 20 45.356 1.738 1.631 1.00 0.00 C ATOM 292 C ALA A 20 43.940 1.561 1.099 1.00 0.00 C ATOM 293 O ALA A 20 43.663 0.657 0.311 1.00 0.00 O ATOM 294 CB ALA A 20 45.889 0.416 2.168 1.00 0.00 C ATOM 0 H ALA A 20 45.960 3.545 2.514 1.00 0.00 H new ATOM 0 HA ALA A 20 46.005 2.067 0.819 1.00 0.00 H new ATOM 0 HB1 ALA A 20 45.886 -0.328 1.371 1.00 0.00 H new ATOM 0 HB2 ALA A 20 46.907 0.555 2.531 1.00 0.00 H new ATOM 0 HB3 ALA A 20 45.255 0.074 2.986 1.00 0.00 H new ATOM 300 N VAL A 21 43.047 2.441 1.551 1.00 0.00 N ATOM 301 CA VAL A 21 41.643 2.410 1.144 1.00 0.00 C ATOM 302 C VAL A 21 41.118 3.837 1.028 1.00 0.00 C ATOM 303 O VAL A 21 40.011 4.052 0.538 1.00 0.00 O ATOM 304 CB VAL A 21 40.793 1.652 2.186 1.00 0.00 C ATOM 305 CG1 VAL A 21 39.316 1.641 1.756 1.00 0.00 C ATOM 306 CG2 VAL A 21 41.312 0.214 2.311 1.00 0.00 C ATOM 0 H VAL A 21 43.274 3.190 2.205 1.00 0.00 H new ATOM 0 HA VAL A 21 41.571 1.900 0.183 1.00 0.00 H new ATOM 0 HB VAL A 21 40.872 2.153 3.151 1.00 0.00 H new ATOM 0 HG11 VAL A 21 38.725 1.104 2.498 1.00 0.00 H new ATOM 0 HG12 VAL A 21 38.953 2.666 1.675 1.00 0.00 H new ATOM 0 HG13 VAL A 21 39.222 1.146 0.790 1.00 0.00 H new ATOM 0 HG21 VAL A 21 40.715 -0.326 3.046 1.00 0.00 H new ATOM 0 HG22 VAL A 21 41.237 -0.285 1.345 1.00 0.00 H new ATOM 0 HG23 VAL A 21 42.354 0.230 2.631 1.00 0.00 H new ATOM 316 N ASN A 22 41.945 4.788 1.495 1.00 0.00 N ATOM 317 CA ASN A 22 41.637 6.235 1.485 1.00 0.00 C ATOM 318 C ASN A 22 41.287 6.707 2.892 1.00 0.00 C ATOM 319 O ASN A 22 41.638 7.818 3.290 1.00 0.00 O ATOM 320 CB ASN A 22 40.484 6.596 0.533 1.00 0.00 C ATOM 321 CG ASN A 22 40.454 8.113 0.315 1.00 0.00 C ATOM 322 OD1 ASN A 22 41.381 8.677 -0.232 1.00 0.00 O ATOM 323 ND2 ASN A 22 39.421 8.797 0.722 1.00 0.00 N ATOM 0 H ASN A 22 42.858 4.574 1.896 1.00 0.00 H new ATOM 0 HA ASN A 22 42.533 6.739 1.124 1.00 0.00 H new ATOM 0 HB2 ASN A 22 40.612 6.084 -0.421 1.00 0.00 H new ATOM 0 HB3 ASN A 22 39.535 6.259 0.951 1.00 0.00 H new ATOM 0 HD21 ASN A 22 39.390 9.807 0.581 1.00 0.00 H new ATOM 0 HD22 ASN A 22 38.644 8.322 1.181 1.00 0.00 H new ATOM 330 N HIS A 23 40.595 5.855 3.639 1.00 0.00 N ATOM 331 CA HIS A 23 40.201 6.194 5.002 1.00 0.00 C ATOM 332 C HIS A 23 39.654 4.959 5.722 1.00 0.00 C ATOM 333 O HIS A 23 40.308 3.916 5.760 1.00 0.00 O ATOM 334 CB HIS A 23 39.145 7.305 4.977 1.00 0.00 C ATOM 335 CG HIS A 23 38.918 7.819 6.372 1.00 0.00 C ATOM 336 ND1 HIS A 23 37.666 7.810 6.967 1.00 0.00 N ATOM 337 CD2 HIS A 23 39.771 8.358 7.302 1.00 0.00 C ATOM 338 CE1 HIS A 23 37.799 8.329 8.202 1.00 0.00 C ATOM 339 NE2 HIS A 23 39.062 8.680 8.457 1.00 0.00 N ATOM 0 H HIS A 23 40.297 4.931 3.327 1.00 0.00 H new ATOM 0 HA HIS A 23 41.077 6.549 5.544 1.00 0.00 H new ATOM 0 HB2 HIS A 23 39.473 8.117 4.328 1.00 0.00 H new ATOM 0 HB3 HIS A 23 38.212 6.924 4.563 1.00 0.00 H new ATOM 0 HD2 HIS A 23 40.831 8.510 7.160 1.00 0.00 H new ATOM 0 HE1 HIS A 23 36.984 8.447 8.901 1.00 0.00 H new ATOM 0 HE2 HIS A 23 39.429 9.095 9.314 1.00 0.00 H new ATOM 347 N TYR A 24 38.455 5.078 6.289 1.00 0.00 N ATOM 348 CA TYR A 24 37.841 3.962 7.000 1.00 0.00 C ATOM 349 C TYR A 24 38.817 3.363 8.009 1.00 0.00 C ATOM 350 O TYR A 24 38.692 2.200 8.393 1.00 0.00 O ATOM 351 CB TYR A 24 37.407 2.884 6.006 1.00 0.00 C ATOM 352 CG TYR A 24 36.474 3.491 4.984 1.00 0.00 C ATOM 353 CD1 TYR A 24 35.076 3.440 5.183 1.00 0.00 C ATOM 354 CD2 TYR A 24 37.000 4.111 3.830 1.00 0.00 C ATOM 355 CE1 TYR A 24 34.206 4.009 4.228 1.00 0.00 C ATOM 356 CE2 TYR A 24 36.129 4.680 2.875 1.00 0.00 C ATOM 357 CZ TYR A 24 34.731 4.630 3.074 1.00 0.00 C ATOM 358 OH TYR A 24 33.894 5.330 2.230 1.00 0.00 O ATOM 0 H TYR A 24 37.894 5.930 6.270 1.00 0.00 H new ATOM 0 HA TYR A 24 36.968 4.336 7.535 1.00 0.00 H new ATOM 0 HB2 TYR A 24 38.279 2.458 5.511 1.00 0.00 H new ATOM 0 HB3 TYR A 24 36.909 2.069 6.531 1.00 0.00 H new ATOM 0 HD1 TYR A 24 34.673 2.966 6.066 1.00 0.00 H new ATOM 0 HD2 TYR A 24 38.068 4.150 3.677 1.00 0.00 H new ATOM 0 HE1 TYR A 24 33.138 3.969 4.380 1.00 0.00 H new ATOM 0 HE2 TYR A 24 36.532 5.154 1.992 1.00 0.00 H new ATOM 0 HH TYR A 24 34.413 5.697 1.484 1.00 0.00 H new ATOM 368 N LEU A 25 39.788 4.166 8.433 1.00 0.00 N ATOM 369 CA LEU A 25 40.780 3.704 9.398 1.00 0.00 C ATOM 370 C LEU A 25 40.087 3.161 10.649 1.00 0.00 C ATOM 371 O LEU A 25 40.178 1.973 10.954 1.00 0.00 O ATOM 372 CB LEU A 25 41.720 4.869 9.768 1.00 0.00 C ATOM 373 CG LEU A 25 43.083 4.337 10.244 1.00 0.00 C ATOM 374 CD1 LEU A 25 43.984 5.523 10.604 1.00 0.00 C ATOM 375 CD2 LEU A 25 42.899 3.434 11.476 1.00 0.00 C ATOM 0 H LEU A 25 39.909 5.131 8.127 1.00 0.00 H new ATOM 0 HA LEU A 25 41.367 2.900 8.954 1.00 0.00 H new ATOM 0 HB2 LEU A 25 41.859 5.519 8.904 1.00 0.00 H new ATOM 0 HB3 LEU A 25 41.266 5.474 10.553 1.00 0.00 H new ATOM 0 HG LEU A 25 43.541 3.752 9.447 1.00 0.00 H new ATOM 0 HD11 LEU A 25 44.952 5.155 10.943 1.00 0.00 H new ATOM 0 HD12 LEU A 25 44.122 6.154 9.726 1.00 0.00 H new ATOM 0 HD13 LEU A 25 43.519 6.105 11.400 1.00 0.00 H new ATOM 0 HD21 LEU A 25 43.870 3.063 11.804 1.00 0.00 H new ATOM 0 HD22 LEU A 25 42.438 4.006 12.281 1.00 0.00 H new ATOM 0 HD23 LEU A 25 42.258 2.591 11.217 1.00 0.00 H new