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 18 HIS : no HD1:sc= -1.48 X(o=-1.5,f=-1.5) USER MOD Set 1.2: A 22 ASN : amide:sc= 0 K(o=-1.5,f=-2.2) USER MOD Single : A 11 HIS : no HD1:sc= -4.07! C(o=-4.1!,f=-7.6!) USER MOD Single : A 14 LYS NZ :NH3+ -155:sc= -0.142 (180deg=-0.831) USER MOD Single : A 15 HIS : no HD1:sc= -1.03 X(o=-1,f=-0.91) USER MOD Single : A 23 HIS : no HD1:sc= -0.318 X(o=-0.32,f=-0.58) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 137 N ARG A 10 52.725 14.646 -1.635 1.00 0.00 N ATOM 138 CA ARG A 10 51.348 14.575 -1.157 1.00 0.00 C ATOM 139 C ARG A 10 50.647 13.350 -1.726 1.00 0.00 C ATOM 140 O ARG A 10 49.458 13.393 -2.039 1.00 0.00 O ATOM 141 CB ARG A 10 50.578 15.852 -1.534 1.00 0.00 C ATOM 142 CG ARG A 10 51.024 17.019 -0.640 1.00 0.00 C ATOM 143 CD ARG A 10 52.544 17.218 -0.742 1.00 0.00 C ATOM 144 NE ARG A 10 52.889 18.596 -0.295 1.00 0.00 N ATOM 145 CZ ARG A 10 52.606 18.977 0.921 1.00 0.00 C ATOM 146 NH1 ARG A 10 51.830 20.007 1.118 1.00 0.00 N ATOM 147 NH2 ARG A 10 53.101 18.327 1.940 1.00 0.00 N ATOM 0 HA ARG A 10 51.368 14.490 -0.070 1.00 0.00 H new ATOM 0 HB2 ARG A 10 50.755 16.097 -2.581 1.00 0.00 H new ATOM 0 HB3 ARG A 10 49.506 15.687 -1.422 1.00 0.00 H new ATOM 0 HG2 ARG A 10 50.510 17.932 -0.939 1.00 0.00 H new ATOM 0 HG3 ARG A 10 50.745 16.821 0.395 1.00 0.00 H new ATOM 0 HD2 ARG A 10 53.061 16.483 -0.125 1.00 0.00 H new ATOM 0 HD3 ARG A 10 52.875 17.062 -1.769 1.00 0.00 H new ATOM 0 HE ARG A 10 53.346 19.242 -0.939 1.00 0.00 H new ATOM 0 HH11 ARG A 10 51.444 20.515 0.322 1.00 0.00 H new ATOM 0 HH12 ARG A 10 51.609 20.305 2.068 1.00 0.00 H new ATOM 0 HH21 ARG A 10 53.708 17.522 1.785 1.00 0.00 H new ATOM 0 HH22 ARG A 10 52.880 18.624 2.890 1.00 0.00 H new ATOM 161 N HIS A 11 51.387 12.248 -1.833 1.00 0.00 N ATOM 162 CA HIS A 11 50.820 10.997 -2.338 1.00 0.00 C ATOM 163 C HIS A 11 51.469 9.830 -1.654 1.00 0.00 C ATOM 164 O HIS A 11 52.293 9.117 -2.224 1.00 0.00 O ATOM 165 CB HIS A 11 50.969 10.894 -3.865 1.00 0.00 C ATOM 166 CG HIS A 11 49.943 11.764 -4.543 1.00 0.00 C ATOM 167 ND1 HIS A 11 49.945 13.144 -4.424 1.00 0.00 N ATOM 168 CD2 HIS A 11 48.875 11.459 -5.352 1.00 0.00 C ATOM 169 CE1 HIS A 11 48.911 13.616 -5.145 1.00 0.00 C ATOM 170 NE2 HIS A 11 48.225 12.630 -5.730 1.00 0.00 N ATOM 0 H HIS A 11 52.373 12.194 -1.579 1.00 0.00 H new ATOM 0 HA HIS A 11 49.753 10.985 -2.115 1.00 0.00 H new ATOM 0 HB2 HIS A 11 51.972 11.201 -4.162 1.00 0.00 H new ATOM 0 HB3 HIS A 11 50.846 9.858 -4.182 1.00 0.00 H new ATOM 0 HD2 HIS A 11 48.584 10.462 -5.649 1.00 0.00 H new ATOM 0 HE1 HIS A 11 48.666 14.664 -5.239 1.00 0.00 H new ATOM 0 HE2 HIS A 11 47.402 12.717 -6.326 1.00 0.00 H new ATOM 178 N ALA A 12 51.043 9.668 -0.414 1.00 0.00 N ATOM 179 CA ALA A 12 51.510 8.612 0.468 1.00 0.00 C ATOM 180 C ALA A 12 50.934 8.899 1.816 1.00 0.00 C ATOM 181 O ALA A 12 50.412 8.035 2.512 1.00 0.00 O ATOM 182 CB ALA A 12 52.910 8.771 0.614 1.00 0.00 C ATOM 0 H ALA A 12 50.349 10.279 0.017 1.00 0.00 H new ATOM 0 HA ALA A 12 51.241 7.627 0.087 1.00 0.00 H new ATOM 0 HB1 ALA A 12 53.298 7.993 1.272 1.00 0.00 H new ATOM 0 HB2 ALA A 12 53.389 8.693 -0.362 1.00 0.00 H new ATOM 0 HB3 ALA A 12 53.122 9.750 1.045 1.00 0.00 H new ATOM 188 N ALA A 13 50.802 10.227 2.032 1.00 0.00 N ATOM 189 CA ALA A 13 49.978 10.631 3.111 1.00 0.00 C ATOM 190 C ALA A 13 48.696 10.011 2.558 1.00 0.00 C ATOM 191 O ALA A 13 47.623 9.981 3.162 1.00 0.00 O ATOM 192 CB ALA A 13 49.883 12.146 3.228 1.00 0.00 C ATOM 0 H ALA A 13 51.240 10.972 1.491 1.00 0.00 H new ATOM 0 HA ALA A 13 50.285 10.339 4.115 1.00 0.00 H new ATOM 0 HB1 ALA A 13 49.241 12.406 4.069 1.00 0.00 H new ATOM 0 HB2 ALA A 13 50.878 12.562 3.389 1.00 0.00 H new ATOM 0 HB3 ALA A 13 49.462 12.556 2.310 1.00 0.00 H new ATOM 198 N LYS A 14 48.964 9.433 1.326 1.00 0.00 N ATOM 199 CA LYS A 14 47.996 8.686 0.532 1.00 0.00 C ATOM 200 C LYS A 14 48.380 7.219 0.411 1.00 0.00 C ATOM 201 O LYS A 14 49.283 6.752 1.067 1.00 0.00 O ATOM 202 CB LYS A 14 48.111 9.256 -0.856 1.00 0.00 C ATOM 203 CG LYS A 14 46.932 8.853 -1.786 1.00 0.00 C ATOM 204 CD LYS A 14 46.546 10.028 -2.697 1.00 0.00 C ATOM 205 CE LYS A 14 45.568 9.545 -3.769 1.00 0.00 C ATOM 206 NZ LYS A 14 46.245 8.553 -4.651 1.00 0.00 N ATOM 0 H LYS A 14 49.880 9.494 0.882 1.00 0.00 H new ATOM 0 HA LYS A 14 47.008 8.759 0.987 1.00 0.00 H new ATOM 0 HB2 LYS A 14 48.159 10.343 -0.792 1.00 0.00 H new ATOM 0 HB3 LYS A 14 49.047 8.921 -1.302 1.00 0.00 H new ATOM 0 HG2 LYS A 14 47.215 7.992 -2.392 1.00 0.00 H new ATOM 0 HG3 LYS A 14 46.073 8.552 -1.186 1.00 0.00 H new ATOM 0 HD2 LYS A 14 46.091 10.824 -2.108 1.00 0.00 H new ATOM 0 HD3 LYS A 14 47.437 10.447 -3.165 1.00 0.00 H new ATOM 0 HE2 LYS A 14 44.693 9.094 -3.301 1.00 0.00 H new ATOM 0 HE3 LYS A 14 45.213 10.390 -4.360 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 45.779 8.541 -5.581 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 47.244 8.817 -4.767 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 46.185 7.608 -4.221 1.00 0.00 H new ATOM 220 N HIS A 15 47.690 6.529 -0.505 1.00 0.00 N ATOM 221 CA HIS A 15 47.941 5.116 -0.810 1.00 0.00 C ATOM 222 C HIS A 15 48.349 4.333 0.423 1.00 0.00 C ATOM 223 O HIS A 15 48.896 3.239 0.314 1.00 0.00 O ATOM 224 CB HIS A 15 49.040 5.006 -1.868 1.00 0.00 C ATOM 225 CG HIS A 15 49.177 3.574 -2.305 1.00 0.00 C ATOM 226 ND1 HIS A 15 48.144 2.887 -2.924 1.00 0.00 N ATOM 227 CD2 HIS A 15 50.220 2.684 -2.221 1.00 0.00 C ATOM 228 CE1 HIS A 15 48.583 1.642 -3.186 1.00 0.00 C ATOM 229 NE2 HIS A 15 49.843 1.466 -2.778 1.00 0.00 N ATOM 0 H HIS A 15 46.937 6.938 -1.059 1.00 0.00 H new ATOM 0 HA HIS A 15 47.011 4.689 -1.185 1.00 0.00 H new ATOM 0 HB2 HIS A 15 48.799 5.637 -2.724 1.00 0.00 H new ATOM 0 HB3 HIS A 15 49.986 5.365 -1.463 1.00 0.00 H new ATOM 0 HD2 HIS A 15 51.186 2.897 -1.788 1.00 0.00 H new ATOM 0 HE1 HIS A 15 47.989 0.879 -3.667 1.00 0.00 H new ATOM 0 HE2 HIS A 15 50.407 0.620 -2.858 1.00 0.00 H new ATOM 237 N ILE A 16 48.069 4.906 1.584 1.00 0.00 N ATOM 238 CA ILE A 16 48.390 4.294 2.843 1.00 0.00 C ATOM 239 C ILE A 16 48.080 5.237 3.947 1.00 0.00 C ATOM 240 O ILE A 16 47.415 4.902 4.927 1.00 0.00 O ATOM 241 CB ILE A 16 49.865 3.790 2.914 1.00 0.00 C ATOM 242 CG1 ILE A 16 50.225 3.436 4.377 1.00 0.00 C ATOM 243 CG2 ILE A 16 50.846 4.874 2.383 1.00 0.00 C ATOM 244 CD1 ILE A 16 51.501 2.572 4.444 1.00 0.00 C ATOM 0 H ILE A 16 47.610 5.813 1.668 1.00 0.00 H new ATOM 0 HA ILE A 16 47.771 3.403 2.949 1.00 0.00 H new ATOM 0 HB ILE A 16 49.957 2.903 2.288 1.00 0.00 H new ATOM 0 HG12 ILE A 16 50.372 4.352 4.950 1.00 0.00 H new ATOM 0 HG13 ILE A 16 49.396 2.901 4.839 1.00 0.00 H new ATOM 0 HG21 ILE A 16 51.868 4.500 2.442 1.00 0.00 H new ATOM 0 HG22 ILE A 16 50.604 5.107 1.346 1.00 0.00 H new ATOM 0 HG23 ILE A 16 50.754 5.776 2.988 1.00 0.00 H new ATOM 0 HD11 ILE A 16 51.729 2.339 5.484 1.00 0.00 H new ATOM 0 HD12 ILE A 16 51.343 1.646 3.891 1.00 0.00 H new ATOM 0 HD13 ILE A 16 52.335 3.119 4.004 1.00 0.00 H new ATOM 256 N GLY A 17 48.480 6.424 3.721 1.00 0.00 N ATOM 257 CA GLY A 17 48.169 7.478 4.631 1.00 0.00 C ATOM 258 C GLY A 17 46.713 7.792 4.414 1.00 0.00 C ATOM 259 O GLY A 17 46.067 8.450 5.230 1.00 0.00 O ATOM 0 H GLY A 17 49.030 6.705 2.909 1.00 0.00 H new ATOM 0 HA2 GLY A 17 48.354 7.172 5.661 1.00 0.00 H new ATOM 0 HA3 GLY A 17 48.790 8.354 4.442 1.00 0.00 H new ATOM 263 N HIS A 18 46.179 7.255 3.292 1.00 0.00 N ATOM 264 CA HIS A 18 44.763 7.428 2.968 1.00 0.00 C ATOM 265 C HIS A 18 43.979 6.263 3.576 1.00 0.00 C ATOM 266 O HIS A 18 42.909 6.463 4.146 1.00 0.00 O ATOM 267 CB HIS A 18 44.565 7.462 1.427 1.00 0.00 C ATOM 268 CG HIS A 18 44.388 8.882 0.934 1.00 0.00 C ATOM 269 ND1 HIS A 18 43.742 9.173 -0.257 1.00 0.00 N ATOM 270 CD2 HIS A 18 44.769 10.093 1.460 1.00 0.00 C ATOM 271 CE1 HIS A 18 43.752 10.509 -0.408 1.00 0.00 C ATOM 272 NE2 HIS A 18 44.365 11.119 0.610 1.00 0.00 N ATOM 0 H HIS A 18 46.707 6.708 2.612 1.00 0.00 H new ATOM 0 HA HIS A 18 44.402 8.371 3.378 1.00 0.00 H new ATOM 0 HB2 HIS A 18 45.426 7.007 0.936 1.00 0.00 H new ATOM 0 HB3 HIS A 18 43.693 6.868 1.156 1.00 0.00 H new ATOM 0 HD2 HIS A 18 45.301 10.228 2.390 1.00 0.00 H new ATOM 0 HE1 HIS A 18 43.317 11.026 -1.250 1.00 0.00 H new ATOM 0 HE2 HIS A 18 44.507 12.121 0.737 1.00 0.00 H new ATOM 280 N ALA A 19 44.536 5.051 3.444 1.00 0.00 N ATOM 281 CA ALA A 19 43.907 3.831 3.972 1.00 0.00 C ATOM 282 C ALA A 19 44.425 2.626 3.193 1.00 0.00 C ATOM 283 O ALA A 19 43.870 1.532 3.284 1.00 0.00 O ATOM 284 CB ALA A 19 42.376 3.903 3.857 1.00 0.00 C ATOM 0 H ALA A 19 45.426 4.889 2.973 1.00 0.00 H new ATOM 0 HA ALA A 19 44.163 3.734 5.027 1.00 0.00 H new ATOM 0 HB1 ALA A 19 41.938 2.988 4.255 1.00 0.00 H new ATOM 0 HB2 ALA A 19 42.008 4.758 4.425 1.00 0.00 H new ATOM 0 HB3 ALA A 19 42.095 4.015 2.810 1.00 0.00 H new ATOM 290 N ALA A 20 45.478 2.844 2.415 1.00 0.00 N ATOM 291 CA ALA A 20 46.052 1.778 1.606 1.00 0.00 C ATOM 292 C ALA A 20 45.014 1.285 0.609 1.00 0.00 C ATOM 293 O ALA A 20 45.223 0.292 -0.089 1.00 0.00 O ATOM 294 CB ALA A 20 46.522 0.634 2.499 1.00 0.00 C ATOM 0 H ALA A 20 45.949 3.744 2.328 1.00 0.00 H new ATOM 0 HA ALA A 20 46.914 2.162 1.061 1.00 0.00 H new ATOM 0 HB1 ALA A 20 46.949 -0.157 1.882 1.00 0.00 H new ATOM 0 HB2 ALA A 20 47.278 1.001 3.193 1.00 0.00 H new ATOM 0 HB3 ALA A 20 45.675 0.239 3.060 1.00 0.00 H new ATOM 300 N VAL A 21 43.885 1.995 0.553 1.00 0.00 N ATOM 301 CA VAL A 21 42.794 1.642 -0.354 1.00 0.00 C ATOM 302 C VAL A 21 42.105 2.905 -0.872 1.00 0.00 C ATOM 303 O VAL A 21 41.310 2.824 -1.805 1.00 0.00 O ATOM 304 CB VAL A 21 41.745 0.766 0.366 1.00 0.00 C ATOM 305 CG1 VAL A 21 40.664 0.312 -0.628 1.00 0.00 C ATOM 306 CG2 VAL A 21 42.442 -0.461 0.970 1.00 0.00 C ATOM 0 H VAL A 21 43.704 2.819 1.127 1.00 0.00 H new ATOM 0 HA VAL A 21 43.221 1.084 -1.187 1.00 0.00 H new ATOM 0 HB VAL A 21 41.272 1.347 1.158 1.00 0.00 H new ATOM 0 HG11 VAL A 21 39.930 -0.305 -0.110 1.00 0.00 H new ATOM 0 HG12 VAL A 21 40.170 1.186 -1.052 1.00 0.00 H new ATOM 0 HG13 VAL A 21 41.125 -0.267 -1.428 1.00 0.00 H new ATOM 0 HG21 VAL A 21 41.706 -1.083 1.480 1.00 0.00 H new ATOM 0 HG22 VAL A 21 42.917 -1.037 0.176 1.00 0.00 H new ATOM 0 HG23 VAL A 21 43.198 -0.135 1.684 1.00 0.00 H new ATOM 316 N ASN A 22 42.442 4.055 -0.249 1.00 0.00 N ATOM 317 CA ASN A 22 41.892 5.388 -0.598 1.00 0.00 C ATOM 318 C ASN A 22 41.153 5.980 0.599 1.00 0.00 C ATOM 319 O ASN A 22 41.345 7.148 0.941 1.00 0.00 O ATOM 320 CB ASN A 22 40.936 5.368 -1.803 1.00 0.00 C ATOM 321 CG ASN A 22 40.481 6.797 -2.110 1.00 0.00 C ATOM 322 OD1 ASN A 22 41.258 7.727 -2.022 1.00 0.00 O ATOM 323 ND2 ASN A 22 39.244 7.011 -2.468 1.00 0.00 N ATOM 0 H ASN A 22 43.111 4.087 0.520 1.00 0.00 H new ATOM 0 HA ASN A 22 42.751 6.000 -0.874 1.00 0.00 H new ATOM 0 HB2 ASN A 22 41.436 4.938 -2.671 1.00 0.00 H new ATOM 0 HB3 ASN A 22 40.073 4.738 -1.587 1.00 0.00 H new ATOM 0 HD21 ASN A 22 38.929 7.959 -2.674 1.00 0.00 H new ATOM 0 HD22 ASN A 22 38.592 6.230 -2.542 1.00 0.00 H new ATOM 330 N HIS A 23 40.307 5.172 1.231 1.00 0.00 N ATOM 331 CA HIS A 23 39.546 5.629 2.390 1.00 0.00 C ATOM 332 C HIS A 23 38.798 4.466 3.035 1.00 0.00 C ATOM 333 O HIS A 23 38.214 4.611 4.109 1.00 0.00 O ATOM 334 CB HIS A 23 38.540 6.706 1.971 1.00 0.00 C ATOM 335 CG HIS A 23 37.943 7.343 3.198 1.00 0.00 C ATOM 336 ND1 HIS A 23 38.684 7.564 4.349 1.00 0.00 N ATOM 337 CD2 HIS A 23 36.681 7.813 3.469 1.00 0.00 C ATOM 338 CE1 HIS A 23 37.869 8.141 5.251 1.00 0.00 C ATOM 339 NE2 HIS A 23 36.638 8.316 4.766 1.00 0.00 N ATOM 0 H HIS A 23 40.131 4.204 0.963 1.00 0.00 H new ATOM 0 HA HIS A 23 40.247 6.046 3.113 1.00 0.00 H new ATOM 0 HB2 HIS A 23 39.034 7.462 1.360 1.00 0.00 H new ATOM 0 HB3 HIS A 23 37.754 6.265 1.358 1.00 0.00 H new ATOM 0 HD2 HIS A 23 35.849 7.795 2.781 1.00 0.00 H new ATOM 0 HE1 HIS A 23 38.174 8.428 6.247 1.00 0.00 H new ATOM 0 HE2 HIS A 23 35.837 8.730 5.244 1.00 0.00 H new ATOM 347 N TYR A 24 38.817 3.314 2.371 1.00 0.00 N ATOM 348 CA TYR A 24 38.133 2.131 2.888 1.00 0.00 C ATOM 349 C TYR A 24 38.926 1.501 4.029 1.00 0.00 C ATOM 350 O TYR A 24 38.912 0.283 4.208 1.00 0.00 O ATOM 351 CB TYR A 24 37.947 1.107 1.767 1.00 0.00 C ATOM 352 CG TYR A 24 36.979 1.652 0.740 1.00 0.00 C ATOM 353 CD1 TYR A 24 37.410 2.636 -0.177 1.00 0.00 C ATOM 354 CD2 TYR A 24 35.646 1.182 0.696 1.00 0.00 C ATOM 355 CE1 TYR A 24 36.509 3.150 -1.136 1.00 0.00 C ATOM 356 CE2 TYR A 24 34.748 1.695 -0.263 1.00 0.00 C ATOM 357 CZ TYR A 24 35.179 2.679 -1.180 1.00 0.00 C ATOM 358 OH TYR A 24 34.298 3.187 -2.112 1.00 0.00 O ATOM 0 H TYR A 24 39.294 3.174 1.481 1.00 0.00 H new ATOM 0 HA TYR A 24 37.159 2.438 3.269 1.00 0.00 H new ATOM 0 HB2 TYR A 24 38.906 0.888 1.298 1.00 0.00 H new ATOM 0 HB3 TYR A 24 37.570 0.169 2.176 1.00 0.00 H new ATOM 0 HD1 TYR A 24 38.428 2.995 -0.145 1.00 0.00 H new ATOM 0 HD2 TYR A 24 35.315 0.430 1.397 1.00 0.00 H new ATOM 0 HE1 TYR A 24 36.838 3.904 -1.836 1.00 0.00 H new ATOM 0 HE2 TYR A 24 33.730 1.335 -0.296 1.00 0.00 H new ATOM 0 HH TYR A 24 33.425 2.754 -2.007 1.00 0.00 H new ATOM 368 N LEU A 25 39.614 2.336 4.801 1.00 0.00 N ATOM 369 CA LEU A 25 40.404 1.845 5.924 1.00 0.00 C ATOM 370 C LEU A 25 41.375 0.761 5.453 1.00 0.00 C ATOM 371 O LEU A 25 41.010 -0.410 5.350 1.00 0.00 O ATOM 372 CB LEU A 25 39.462 1.289 7.011 1.00 0.00 C ATOM 373 CG LEU A 25 40.127 1.356 8.394 1.00 0.00 C ATOM 374 CD1 LEU A 25 39.169 0.774 9.439 1.00 0.00 C ATOM 375 CD2 LEU A 25 41.439 0.554 8.391 1.00 0.00 C ATOM 0 H LEU A 25 39.641 3.347 4.671 1.00 0.00 H new ATOM 0 HA LEU A 25 40.985 2.667 6.343 1.00 0.00 H new ATOM 0 HB2 LEU A 25 38.533 1.860 7.021 1.00 0.00 H new ATOM 0 HB3 LEU A 25 39.199 0.257 6.778 1.00 0.00 H new ATOM 0 HG LEU A 25 40.352 2.395 8.636 1.00 0.00 H new ATOM 0 HD11 LEU A 25 39.634 0.818 10.424 1.00 0.00 H new ATOM 0 HD12 LEU A 25 38.245 1.352 9.448 1.00 0.00 H new ATOM 0 HD13 LEU A 25 38.945 -0.263 9.190 1.00 0.00 H new ATOM 0 HD21 LEU A 25 41.901 0.609 9.377 1.00 0.00 H new ATOM 0 HD22 LEU A 25 41.228 -0.487 8.146 1.00 0.00 H new ATOM 0 HD23 LEU A 25 42.119 0.971 7.648 1.00 0.00 H new