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 22 ASN : amide:sc= -0.0709 K(o=-2,f=-4.2!) USER MOD Set 1.2: A 23 HIS : no HD1:sc= -1.97 K(o=-2,f=-5.7) USER MOD Single : A 11 HIS : no HD1:sc= -4.05! C(o=-4.1!,f=-6.7!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.887 X(o=-0.89,f=-1.1) USER MOD Single : A 18 HIS : no HE2:sc= -1.32 K(o=-1.3,f=-2.5) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 137 N ARG A 10 52.118 15.153 -1.364 1.00 0.00 N ATOM 138 CA ARG A 10 50.869 14.850 -0.676 1.00 0.00 C ATOM 139 C ARG A 10 50.144 13.707 -1.377 1.00 0.00 C ATOM 140 O ARG A 10 48.944 13.787 -1.643 1.00 0.00 O ATOM 141 CB ARG A 10 49.973 16.097 -0.634 1.00 0.00 C ATOM 142 CG ARG A 10 50.509 17.097 0.402 1.00 0.00 C ATOM 143 CD ARG A 10 51.914 17.572 0.008 1.00 0.00 C ATOM 144 NE ARG A 10 52.212 18.856 0.704 1.00 0.00 N ATOM 145 CZ ARG A 10 51.635 19.959 0.312 1.00 0.00 C ATOM 146 NH1 ARG A 10 50.518 20.344 0.864 1.00 0.00 N ATOM 147 NH2 ARG A 10 52.177 20.677 -0.634 1.00 0.00 N ATOM 0 HA ARG A 10 51.097 14.545 0.345 1.00 0.00 H new ATOM 0 HB2 ARG A 10 49.940 16.564 -1.618 1.00 0.00 H new ATOM 0 HB3 ARG A 10 48.952 15.812 -0.382 1.00 0.00 H new ATOM 0 HG2 ARG A 10 49.836 17.951 0.474 1.00 0.00 H new ATOM 0 HG3 ARG A 10 50.539 16.630 1.386 1.00 0.00 H new ATOM 0 HD2 ARG A 10 52.654 16.819 0.277 1.00 0.00 H new ATOM 0 HD3 ARG A 10 51.975 17.707 -1.072 1.00 0.00 H new ATOM 0 HE ARG A 10 52.866 18.873 1.486 1.00 0.00 H new ATOM 0 HH11 ARG A 10 50.094 19.783 1.603 1.00 0.00 H new ATOM 0 HH12 ARG A 10 50.068 21.206 0.557 1.00 0.00 H new ATOM 0 HH21 ARG A 10 53.051 20.376 -1.066 1.00 0.00 H new ATOM 0 HH22 ARG A 10 51.727 21.539 -0.941 1.00 0.00 H new ATOM 161 N HIS A 11 50.882 12.636 -1.664 1.00 0.00 N ATOM 162 CA HIS A 11 50.307 11.464 -2.323 1.00 0.00 C ATOM 163 C HIS A 11 51.040 10.233 -1.893 1.00 0.00 C ATOM 164 O HIS A 11 51.789 9.617 -2.648 1.00 0.00 O ATOM 165 CB HIS A 11 50.349 11.634 -3.845 1.00 0.00 C ATOM 166 CG HIS A 11 49.653 10.488 -4.530 1.00 0.00 C ATOM 167 ND1 HIS A 11 49.684 9.191 -4.038 1.00 0.00 N ATOM 168 CD2 HIS A 11 48.912 10.432 -5.685 1.00 0.00 C ATOM 169 CE1 HIS A 11 48.982 8.419 -4.889 1.00 0.00 C ATOM 170 NE2 HIS A 11 48.491 9.126 -5.909 1.00 0.00 N ATOM 0 H HIS A 11 51.876 12.555 -1.451 1.00 0.00 H new ATOM 0 HA HIS A 11 49.262 11.361 -2.030 1.00 0.00 H new ATOM 0 HB2 HIS A 11 49.872 12.574 -4.124 1.00 0.00 H new ATOM 0 HB3 HIS A 11 51.384 11.690 -4.181 1.00 0.00 H new ATOM 0 HD2 HIS A 11 48.690 11.275 -6.323 1.00 0.00 H new ATOM 0 HE1 HIS A 11 48.834 7.357 -4.762 1.00 0.00 H new ATOM 0 HE2 HIS A 11 47.928 8.782 -6.686 1.00 0.00 H new ATOM 178 N ALA A 12 50.780 9.918 -0.640 1.00 0.00 N ATOM 179 CA ALA A 12 51.357 8.782 0.055 1.00 0.00 C ATOM 180 C ALA A 12 50.990 8.958 1.493 1.00 0.00 C ATOM 181 O ALA A 12 50.587 8.038 2.195 1.00 0.00 O ATOM 182 CB ALA A 12 52.765 8.913 -0.002 1.00 0.00 C ATOM 0 H ALA A 12 50.142 10.461 -0.059 1.00 0.00 H new ATOM 0 HA ALA A 12 51.022 7.835 -0.368 1.00 0.00 H new ATOM 0 HB1 ALA A 12 53.230 8.072 0.513 1.00 0.00 H new ATOM 0 HB2 ALA A 12 53.088 8.924 -1.043 1.00 0.00 H new ATOM 0 HB3 ALA A 12 53.064 9.844 0.480 1.00 0.00 H new ATOM 188 N ALA A 13 50.869 10.264 1.816 1.00 0.00 N ATOM 189 CA ALA A 13 50.202 10.573 3.022 1.00 0.00 C ATOM 190 C ALA A 13 48.864 9.964 2.602 1.00 0.00 C ATOM 191 O ALA A 13 47.883 9.874 3.339 1.00 0.00 O ATOM 192 CB ALA A 13 50.106 12.076 3.257 1.00 0.00 C ATOM 0 H ALA A 13 51.214 11.054 1.271 1.00 0.00 H new ATOM 0 HA ALA A 13 50.647 10.221 3.953 1.00 0.00 H new ATOM 0 HB1 ALA A 13 49.585 12.265 4.196 1.00 0.00 H new ATOM 0 HB2 ALA A 13 51.108 12.501 3.306 1.00 0.00 H new ATOM 0 HB3 ALA A 13 49.555 12.538 2.438 1.00 0.00 H new ATOM 198 N LYS A 14 48.970 9.470 1.304 1.00 0.00 N ATOM 199 CA LYS A 14 47.911 8.753 0.608 1.00 0.00 C ATOM 200 C LYS A 14 48.309 7.305 0.322 1.00 0.00 C ATOM 201 O LYS A 14 49.289 6.817 0.839 1.00 0.00 O ATOM 202 CB LYS A 14 47.776 9.435 -0.733 1.00 0.00 C ATOM 203 CG LYS A 14 46.465 9.028 -1.481 1.00 0.00 C ATOM 204 CD LYS A 14 45.760 10.260 -2.099 1.00 0.00 C ATOM 205 CE LYS A 14 46.554 10.830 -3.293 1.00 0.00 C ATOM 206 NZ LYS A 14 45.597 11.345 -4.312 1.00 0.00 N ATOM 0 H LYS A 14 49.815 9.580 0.743 1.00 0.00 H new ATOM 0 HA LYS A 14 47.003 8.756 1.211 1.00 0.00 H new ATOM 0 HB2 LYS A 14 47.789 10.516 -0.591 1.00 0.00 H new ATOM 0 HB3 LYS A 14 48.637 9.185 -1.353 1.00 0.00 H new ATOM 0 HG2 LYS A 14 46.701 8.310 -2.267 1.00 0.00 H new ATOM 0 HG3 LYS A 14 45.788 8.530 -0.787 1.00 0.00 H new ATOM 0 HD2 LYS A 14 44.759 9.980 -2.427 1.00 0.00 H new ATOM 0 HD3 LYS A 14 45.642 11.032 -1.338 1.00 0.00 H new ATOM 0 HE2 LYS A 14 47.214 11.630 -2.958 1.00 0.00 H new ATOM 0 HE3 LYS A 14 47.187 10.056 -3.728 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 46.125 11.731 -5.120 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 44.985 10.569 -4.637 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 45.012 12.095 -3.891 1.00 0.00 H new ATOM 220 N HIS A 15 47.528 6.652 -0.553 1.00 0.00 N ATOM 221 CA HIS A 15 47.770 5.268 -0.980 1.00 0.00 C ATOM 222 C HIS A 15 48.376 4.429 0.127 1.00 0.00 C ATOM 223 O HIS A 15 48.966 3.385 -0.139 1.00 0.00 O ATOM 224 CB HIS A 15 48.701 5.255 -2.193 1.00 0.00 C ATOM 225 CG HIS A 15 48.771 3.861 -2.758 1.00 0.00 C ATOM 226 ND1 HIS A 15 49.951 3.135 -2.791 1.00 0.00 N ATOM 227 CD2 HIS A 15 47.814 3.048 -3.312 1.00 0.00 C ATOM 228 CE1 HIS A 15 49.678 1.942 -3.349 1.00 0.00 C ATOM 229 NE2 HIS A 15 48.390 1.836 -3.685 1.00 0.00 N ATOM 0 H HIS A 15 46.706 7.074 -0.986 1.00 0.00 H new ATOM 0 HA HIS A 15 46.805 4.833 -1.241 1.00 0.00 H new ATOM 0 HB2 HIS A 15 48.337 5.948 -2.951 1.00 0.00 H new ATOM 0 HB3 HIS A 15 49.697 5.592 -1.904 1.00 0.00 H new ATOM 0 HD2 HIS A 15 46.774 3.308 -3.439 1.00 0.00 H new ATOM 0 HE1 HIS A 15 50.411 1.165 -3.506 1.00 0.00 H new ATOM 0 HE2 HIS A 15 47.927 1.039 -4.121 1.00 0.00 H new ATOM 237 N ILE A 16 48.213 4.896 1.355 1.00 0.00 N ATOM 238 CA ILE A 16 48.727 4.218 2.517 1.00 0.00 C ATOM 239 C ILE A 16 48.516 5.068 3.714 1.00 0.00 C ATOM 240 O ILE A 16 47.960 4.648 4.729 1.00 0.00 O ATOM 241 CB ILE A 16 50.218 3.787 2.351 1.00 0.00 C ATOM 242 CG1 ILE A 16 50.818 3.330 3.696 1.00 0.00 C ATOM 243 CG2 ILE A 16 51.083 4.942 1.786 1.00 0.00 C ATOM 244 CD1 ILE A 16 49.993 2.175 4.272 1.00 0.00 C ATOM 0 H ILE A 16 47.716 5.762 1.566 1.00 0.00 H new ATOM 0 HA ILE A 16 48.174 3.287 2.646 1.00 0.00 H new ATOM 0 HB ILE A 16 50.227 2.955 1.647 1.00 0.00 H new ATOM 0 HG12 ILE A 16 51.852 3.014 3.554 1.00 0.00 H new ATOM 0 HG13 ILE A 16 50.833 4.163 4.399 1.00 0.00 H new ATOM 0 HG21 ILE A 16 52.115 4.607 1.683 1.00 0.00 H new ATOM 0 HG22 ILE A 16 50.699 5.240 0.810 1.00 0.00 H new ATOM 0 HG23 ILE A 16 51.044 5.793 2.467 1.00 0.00 H new ATOM 0 HD11 ILE A 16 50.424 1.858 5.222 1.00 0.00 H new ATOM 0 HD12 ILE A 16 48.966 2.505 4.431 1.00 0.00 H new ATOM 0 HD13 ILE A 16 50.001 1.338 3.573 1.00 0.00 H new ATOM 256 N GLY A 17 48.867 6.276 3.540 1.00 0.00 N ATOM 257 CA GLY A 17 48.630 7.250 4.556 1.00 0.00 C ATOM 258 C GLY A 17 47.143 7.495 4.553 1.00 0.00 C ATOM 259 O GLY A 17 46.582 8.056 5.495 1.00 0.00 O ATOM 0 H GLY A 17 49.325 6.631 2.700 1.00 0.00 H new ATOM 0 HA2 GLY A 17 48.965 6.889 5.529 1.00 0.00 H new ATOM 0 HA3 GLY A 17 49.178 8.170 4.351 1.00 0.00 H new ATOM 263 N HIS A 18 46.491 7.016 3.466 1.00 0.00 N ATOM 264 CA HIS A 18 45.033 7.138 3.339 1.00 0.00 C ATOM 265 C HIS A 18 44.363 5.854 3.841 1.00 0.00 C ATOM 266 O HIS A 18 43.396 5.922 4.597 1.00 0.00 O ATOM 267 CB HIS A 18 44.631 7.404 1.863 1.00 0.00 C ATOM 268 CG HIS A 18 44.445 8.885 1.619 1.00 0.00 C ATOM 269 ND1 HIS A 18 45.067 9.846 2.400 1.00 0.00 N ATOM 270 CD2 HIS A 18 43.715 9.575 0.683 1.00 0.00 C ATOM 271 CE1 HIS A 18 44.703 11.052 1.924 1.00 0.00 C ATOM 272 NE2 HIS A 18 43.879 10.944 0.878 1.00 0.00 N ATOM 0 H HIS A 18 46.949 6.551 2.682 1.00 0.00 H new ATOM 0 HA HIS A 18 44.699 7.982 3.943 1.00 0.00 H new ATOM 0 HB2 HIS A 18 45.399 7.014 1.196 1.00 0.00 H new ATOM 0 HB3 HIS A 18 43.708 6.873 1.631 1.00 0.00 H new ATOM 0 HD1 HIS A 18 45.687 9.672 3.191 1.00 0.00 H new ATOM 0 HD2 HIS A 18 43.106 9.125 -0.087 1.00 0.00 H new ATOM 0 HE1 HIS A 18 45.037 11.992 2.338 1.00 0.00 H new ATOM 280 N ALA A 19 44.880 4.689 3.417 1.00 0.00 N ATOM 281 CA ALA A 19 44.301 3.406 3.841 1.00 0.00 C ATOM 282 C ALA A 19 44.877 2.258 3.011 1.00 0.00 C ATOM 283 O ALA A 19 44.355 1.143 3.042 1.00 0.00 O ATOM 284 CB ALA A 19 42.769 3.431 3.685 1.00 0.00 C ATOM 0 H ALA A 19 45.683 4.610 2.793 1.00 0.00 H new ATOM 0 HA ALA A 19 44.553 3.250 4.890 1.00 0.00 H new ATOM 0 HB1 ALA A 19 42.355 2.474 4.003 1.00 0.00 H new ATOM 0 HB2 ALA A 19 42.354 4.229 4.301 1.00 0.00 H new ATOM 0 HB3 ALA A 19 42.512 3.608 2.641 1.00 0.00 H new ATOM 290 N ALA A 20 45.934 2.535 2.262 1.00 0.00 N ATOM 291 CA ALA A 20 46.544 1.512 1.419 1.00 0.00 C ATOM 292 C ALA A 20 45.519 1.020 0.405 1.00 0.00 C ATOM 293 O ALA A 20 45.758 0.064 -0.333 1.00 0.00 O ATOM 294 CB ALA A 20 47.044 0.354 2.278 1.00 0.00 C ATOM 0 H ALA A 20 46.385 3.449 2.219 1.00 0.00 H new ATOM 0 HA ALA A 20 47.396 1.937 0.889 1.00 0.00 H new ATOM 0 HB1 ALA A 20 47.497 -0.404 1.639 1.00 0.00 H new ATOM 0 HB2 ALA A 20 47.785 0.721 2.988 1.00 0.00 H new ATOM 0 HB3 ALA A 20 46.207 -0.084 2.822 1.00 0.00 H new ATOM 300 N VAL A 21 44.371 1.693 0.388 1.00 0.00 N ATOM 301 CA VAL A 21 43.277 1.356 -0.520 1.00 0.00 C ATOM 302 C VAL A 21 42.535 2.629 -0.906 1.00 0.00 C ATOM 303 O VAL A 21 41.687 2.609 -1.796 1.00 0.00 O ATOM 304 CB VAL A 21 42.283 0.388 0.158 1.00 0.00 C ATOM 305 CG1 VAL A 21 41.202 -0.048 -0.846 1.00 0.00 C ATOM 306 CG2 VAL A 21 43.044 -0.841 0.673 1.00 0.00 C ATOM 0 H VAL A 21 44.173 2.484 1.001 1.00 0.00 H new ATOM 0 HA VAL A 21 43.695 0.875 -1.404 1.00 0.00 H new ATOM 0 HB VAL A 21 41.800 0.894 0.994 1.00 0.00 H new ATOM 0 HG11 VAL A 21 40.506 -0.730 -0.358 1.00 0.00 H new ATOM 0 HG12 VAL A 21 40.661 0.829 -1.202 1.00 0.00 H new ATOM 0 HG13 VAL A 21 41.672 -0.552 -1.691 1.00 0.00 H new ATOM 0 HG21 VAL A 21 42.346 -1.527 1.152 1.00 0.00 H new ATOM 0 HG22 VAL A 21 43.531 -1.344 -0.163 1.00 0.00 H new ATOM 0 HG23 VAL A 21 43.797 -0.526 1.395 1.00 0.00 H new ATOM 316 N ASN A 22 42.882 3.726 -0.211 1.00 0.00 N ATOM 317 CA ASN A 22 42.288 5.062 -0.422 1.00 0.00 C ATOM 318 C ASN A 22 41.275 5.373 0.678 1.00 0.00 C ATOM 319 O ASN A 22 41.171 6.512 1.131 1.00 0.00 O ATOM 320 CB ASN A 22 41.602 5.198 -1.794 1.00 0.00 C ATOM 321 CG ASN A 22 41.357 6.679 -2.108 1.00 0.00 C ATOM 322 OD1 ASN A 22 41.948 7.549 -1.499 1.00 0.00 O ATOM 323 ND2 ASN A 22 40.506 7.002 -3.042 1.00 0.00 N ATOM 0 H ASN A 22 43.591 3.712 0.522 1.00 0.00 H new ATOM 0 HA ASN A 22 43.111 5.776 -0.389 1.00 0.00 H new ATOM 0 HB2 ASN A 22 42.225 4.751 -2.568 1.00 0.00 H new ATOM 0 HB3 ASN A 22 40.656 4.656 -1.793 1.00 0.00 H new ATOM 0 HD21 ASN A 22 40.337 7.984 -3.261 1.00 0.00 H new ATOM 0 HD22 ASN A 22 40.009 6.273 -3.554 1.00 0.00 H new ATOM 330 N HIS A 23 40.539 4.349 1.100 1.00 0.00 N ATOM 331 CA HIS A 23 39.531 4.509 2.148 1.00 0.00 C ATOM 332 C HIS A 23 38.863 3.170 2.450 1.00 0.00 C ATOM 333 O HIS A 23 37.666 3.000 2.221 1.00 0.00 O ATOM 334 CB HIS A 23 38.462 5.516 1.710 1.00 0.00 C ATOM 335 CG HIS A 23 37.954 5.145 0.343 1.00 0.00 C ATOM 336 ND1 HIS A 23 38.561 5.596 -0.818 1.00 0.00 N ATOM 337 CD2 HIS A 23 36.900 4.365 -0.062 1.00 0.00 C ATOM 338 CE1 HIS A 23 37.874 5.089 -1.858 1.00 0.00 C ATOM 339 NE2 HIS A 23 36.850 4.332 -1.454 1.00 0.00 N ATOM 0 H HIS A 23 40.620 3.400 0.734 1.00 0.00 H new ATOM 0 HA HIS A 23 40.029 4.877 3.045 1.00 0.00 H new ATOM 0 HB2 HIS A 23 37.640 5.524 2.425 1.00 0.00 H new ATOM 0 HB3 HIS A 23 38.880 6.522 1.694 1.00 0.00 H new ATOM 0 HD2 HIS A 23 36.214 3.855 0.598 1.00 0.00 H new ATOM 0 HE1 HIS A 23 38.120 5.272 -2.893 1.00 0.00 H new ATOM 0 HE2 HIS A 23 36.177 3.837 -2.039 1.00 0.00 H new ATOM 347 N TYR A 24 39.641 2.222 2.959 1.00 0.00 N ATOM 348 CA TYR A 24 39.105 0.903 3.281 1.00 0.00 C ATOM 349 C TYR A 24 37.863 1.026 4.158 1.00 0.00 C ATOM 350 O TYR A 24 36.937 0.222 4.055 1.00 0.00 O ATOM 351 CB TYR A 24 40.163 0.068 4.005 1.00 0.00 C ATOM 352 CG TYR A 24 39.626 -1.325 4.240 1.00 0.00 C ATOM 353 CD1 TYR A 24 39.739 -2.302 3.227 1.00 0.00 C ATOM 354 CD2 TYR A 24 39.010 -1.649 5.468 1.00 0.00 C ATOM 355 CE1 TYR A 24 39.235 -3.604 3.444 1.00 0.00 C ATOM 356 CE2 TYR A 24 38.508 -2.950 5.684 1.00 0.00 C ATOM 357 CZ TYR A 24 38.620 -3.928 4.673 1.00 0.00 C ATOM 358 OH TYR A 24 38.011 -5.157 4.832 1.00 0.00 O ATOM 0 H TYR A 24 40.635 2.339 3.156 1.00 0.00 H new ATOM 0 HA TYR A 24 38.830 0.409 2.349 1.00 0.00 H new ATOM 0 HB2 TYR A 24 41.076 0.023 3.411 1.00 0.00 H new ATOM 0 HB3 TYR A 24 40.424 0.535 4.955 1.00 0.00 H new ATOM 0 HD1 TYR A 24 40.210 -2.054 2.287 1.00 0.00 H new ATOM 0 HD2 TYR A 24 38.923 -0.901 6.242 1.00 0.00 H new ATOM 0 HE1 TYR A 24 39.320 -4.352 2.669 1.00 0.00 H new ATOM 0 HE2 TYR A 24 38.038 -3.197 6.624 1.00 0.00 H new ATOM 0 HH TYR A 24 37.637 -5.222 5.736 1.00 0.00 H new ATOM 368 N LEU A 25 37.850 2.036 5.022 1.00 0.00 N ATOM 369 CA LEU A 25 36.714 2.251 5.912 1.00 0.00 C ATOM 370 C LEU A 25 35.417 2.312 5.104 1.00 0.00 C ATOM 371 O LEU A 25 35.165 3.281 4.388 1.00 0.00 O ATOM 372 CB LEU A 25 36.917 3.559 6.705 1.00 0.00 C ATOM 373 CG LEU A 25 36.157 3.510 8.041 1.00 0.00 C ATOM 374 CD1 LEU A 25 36.321 4.852 8.761 1.00 0.00 C ATOM 375 CD2 LEU A 25 34.667 3.237 7.792 1.00 0.00 C ATOM 0 H LEU A 25 38.606 2.713 5.125 1.00 0.00 H new ATOM 0 HA LEU A 25 36.644 1.420 6.613 1.00 0.00 H new ATOM 0 HB2 LEU A 25 37.979 3.716 6.891 1.00 0.00 H new ATOM 0 HB3 LEU A 25 36.569 4.406 6.114 1.00 0.00 H new ATOM 0 HG LEU A 25 36.563 2.708 8.657 1.00 0.00 H new ATOM 0 HD11 LEU A 25 35.784 4.824 9.709 1.00 0.00 H new ATOM 0 HD12 LEU A 25 37.379 5.038 8.948 1.00 0.00 H new ATOM 0 HD13 LEU A 25 35.917 5.650 8.139 1.00 0.00 H new ATOM 0 HD21 LEU A 25 34.139 3.204 8.745 1.00 0.00 H new ATOM 0 HD22 LEU A 25 34.250 4.031 7.173 1.00 0.00 H new ATOM 0 HD23 LEU A 25 34.553 2.281 7.281 1.00 0.00 H new