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= -2.15 X(o=-2.2,f=-2.1) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.731 X(o=-0.73,f=-0.82) USER MOD Single : A 18 HIS : no HE2:sc= -1.24 K(o=-1.2,f=-3.5!) USER MOD Single : A 22 ASN : amide:sc= -2.87! C(o=-2.9!,f=-3.2!) USER MOD Single : A 23 HIS : no HD1:sc= -2.77! C(o=-2.8!,f=-3!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 137 N ARG A 10 51.287 14.443 -0.251 1.00 0.00 N ATOM 138 CA ARG A 10 50.041 14.437 -1.025 1.00 0.00 C ATOM 139 C ARG A 10 49.822 13.071 -1.659 1.00 0.00 C ATOM 140 O ARG A 10 48.828 12.845 -2.348 1.00 0.00 O ATOM 141 CB ARG A 10 50.106 15.508 -2.116 1.00 0.00 C ATOM 142 CG ARG A 10 50.281 16.882 -1.466 1.00 0.00 C ATOM 143 CD ARG A 10 50.574 17.928 -2.544 1.00 0.00 C ATOM 144 NE ARG A 10 50.603 19.282 -1.922 1.00 0.00 N ATOM 145 CZ ARG A 10 51.051 20.303 -2.599 1.00 0.00 C ATOM 146 NH1 ARG A 10 51.990 21.057 -2.097 1.00 0.00 N ATOM 147 NH2 ARG A 10 50.560 20.571 -3.779 1.00 0.00 N ATOM 0 HA ARG A 10 49.209 14.652 -0.355 1.00 0.00 H new ATOM 0 HB2 ARG A 10 50.936 15.305 -2.792 1.00 0.00 H new ATOM 0 HB3 ARG A 10 49.195 15.489 -2.715 1.00 0.00 H new ATOM 0 HG2 ARG A 10 49.379 17.153 -0.918 1.00 0.00 H new ATOM 0 HG3 ARG A 10 51.096 16.852 -0.743 1.00 0.00 H new ATOM 0 HD2 ARG A 10 51.529 17.715 -3.023 1.00 0.00 H new ATOM 0 HD3 ARG A 10 49.811 17.889 -3.322 1.00 0.00 H new ATOM 0 HE ARG A 10 50.272 19.410 -0.966 1.00 0.00 H new ATOM 0 HH11 ARG A 10 52.374 20.848 -1.175 1.00 0.00 H new ATOM 0 HH12 ARG A 10 52.340 21.855 -2.626 1.00 0.00 H new ATOM 0 HH21 ARG A 10 49.826 19.982 -4.172 1.00 0.00 H new ATOM 0 HH22 ARG A 10 50.911 21.370 -4.308 1.00 0.00 H new ATOM 161 N HIS A 11 50.757 12.158 -1.408 1.00 0.00 N ATOM 162 CA HIS A 11 50.662 10.802 -1.942 1.00 0.00 C ATOM 163 C HIS A 11 51.395 9.842 -1.054 1.00 0.00 C ATOM 164 O HIS A 11 52.413 10.184 -0.457 1.00 0.00 O ATOM 165 CB HIS A 11 51.210 10.737 -3.368 1.00 0.00 C ATOM 166 CG HIS A 11 50.385 11.619 -4.264 1.00 0.00 C ATOM 167 ND1 HIS A 11 50.833 12.856 -4.698 1.00 0.00 N ATOM 168 CD2 HIS A 11 49.139 11.457 -4.816 1.00 0.00 C ATOM 169 CE1 HIS A 11 49.871 13.387 -5.476 1.00 0.00 C ATOM 170 NE2 HIS A 11 48.817 12.574 -5.582 1.00 0.00 N ATOM 0 H HIS A 11 51.586 12.332 -0.840 1.00 0.00 H new ATOM 0 HA HIS A 11 49.610 10.519 -1.971 1.00 0.00 H new ATOM 0 HB2 HIS A 11 52.252 11.058 -3.383 1.00 0.00 H new ATOM 0 HB3 HIS A 11 51.188 9.709 -3.731 1.00 0.00 H new ATOM 0 HD2 HIS A 11 48.505 10.594 -4.677 1.00 0.00 H new ATOM 0 HE1 HIS A 11 49.943 14.352 -5.955 1.00 0.00 H new ATOM 0 HE2 HIS A 11 47.960 12.736 -6.111 1.00 0.00 H new ATOM 178 N ALA A 12 50.804 8.648 -0.965 1.00 0.00 N ATOM 179 CA ALA A 12 51.281 7.546 -0.133 1.00 0.00 C ATOM 180 C ALA A 12 51.043 7.868 1.311 1.00 0.00 C ATOM 181 O ALA A 12 50.593 7.033 2.089 1.00 0.00 O ATOM 182 CB ALA A 12 52.671 7.406 -0.266 1.00 0.00 C ATOM 0 H ALA A 12 49.957 8.417 -1.485 1.00 0.00 H new ATOM 0 HA ALA A 12 50.756 6.643 -0.444 1.00 0.00 H new ATOM 0 HB1 ALA A 12 53.015 6.582 0.359 1.00 0.00 H new ATOM 0 HB2 ALA A 12 52.918 7.200 -1.307 1.00 0.00 H new ATOM 0 HB3 ALA A 12 53.161 8.328 0.047 1.00 0.00 H new ATOM 188 N ALA A 13 51.105 9.187 1.596 1.00 0.00 N ATOM 189 CA ALA A 13 50.576 9.598 2.837 1.00 0.00 C ATOM 190 C ALA A 13 49.143 9.159 2.534 1.00 0.00 C ATOM 191 O ALA A 13 48.204 9.275 3.320 1.00 0.00 O ATOM 192 CB ALA A 13 50.689 11.103 3.041 1.00 0.00 C ATOM 0 H ALA A 13 51.497 9.917 1.001 1.00 0.00 H new ATOM 0 HA ALA A 13 51.043 9.206 3.741 1.00 0.00 H new ATOM 0 HB1 ALA A 13 50.269 11.371 4.010 1.00 0.00 H new ATOM 0 HB2 ALA A 13 51.738 11.397 3.007 1.00 0.00 H new ATOM 0 HB3 ALA A 13 50.141 11.619 2.252 1.00 0.00 H new ATOM 198 N LYS A 14 49.099 8.558 1.277 1.00 0.00 N ATOM 199 CA LYS A 14 47.899 7.965 0.694 1.00 0.00 C ATOM 200 C LYS A 14 48.062 6.469 0.474 1.00 0.00 C ATOM 201 O LYS A 14 49.023 5.875 0.915 1.00 0.00 O ATOM 202 CB LYS A 14 47.758 8.579 -0.682 1.00 0.00 C ATOM 203 CG LYS A 14 46.345 8.365 -1.302 1.00 0.00 C ATOM 204 CD LYS A 14 45.897 9.626 -2.057 1.00 0.00 C ATOM 205 CE LYS A 14 44.620 9.323 -2.844 1.00 0.00 C ATOM 206 NZ LYS A 14 44.143 10.567 -3.514 1.00 0.00 N ATOM 0 H LYS A 14 49.916 8.491 0.670 1.00 0.00 H new ATOM 0 HA LYS A 14 47.052 8.139 1.357 1.00 0.00 H new ATOM 0 HB2 LYS A 14 47.963 9.648 -0.620 1.00 0.00 H new ATOM 0 HB3 LYS A 14 48.509 8.148 -1.345 1.00 0.00 H new ATOM 0 HG2 LYS A 14 46.364 7.513 -1.982 1.00 0.00 H new ATOM 0 HG3 LYS A 14 45.627 8.129 -0.516 1.00 0.00 H new ATOM 0 HD2 LYS A 14 45.719 10.440 -1.354 1.00 0.00 H new ATOM 0 HD3 LYS A 14 46.685 9.956 -2.734 1.00 0.00 H new ATOM 0 HE2 LYS A 14 44.812 8.548 -3.586 1.00 0.00 H new ATOM 0 HE3 LYS A 14 43.850 8.939 -2.175 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 43.275 10.362 -4.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 43.944 11.293 -2.797 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 44.877 10.914 -4.164 1.00 0.00 H new ATOM 220 N HIS A 15 47.104 5.895 -0.265 1.00 0.00 N ATOM 221 CA HIS A 15 47.107 4.472 -0.620 1.00 0.00 C ATOM 222 C HIS A 15 47.697 3.616 0.486 1.00 0.00 C ATOM 223 O HIS A 15 48.100 2.480 0.246 1.00 0.00 O ATOM 224 CB HIS A 15 47.910 4.260 -1.905 1.00 0.00 C ATOM 225 CG HIS A 15 47.446 5.232 -2.953 1.00 0.00 C ATOM 226 ND1 HIS A 15 48.281 6.207 -3.477 1.00 0.00 N ATOM 227 CD2 HIS A 15 46.238 5.393 -3.586 1.00 0.00 C ATOM 228 CE1 HIS A 15 47.571 6.904 -4.383 1.00 0.00 C ATOM 229 NE2 HIS A 15 46.320 6.450 -4.488 1.00 0.00 N ATOM 0 H HIS A 15 46.303 6.407 -0.634 1.00 0.00 H new ATOM 0 HA HIS A 15 46.071 4.168 -0.769 1.00 0.00 H new ATOM 0 HB2 HIS A 15 48.973 4.400 -1.709 1.00 0.00 H new ATOM 0 HB3 HIS A 15 47.783 3.238 -2.261 1.00 0.00 H new ATOM 0 HD2 HIS A 15 45.358 4.791 -3.411 1.00 0.00 H new ATOM 0 HE1 HIS A 15 47.965 7.730 -4.956 1.00 0.00 H new ATOM 0 HE2 HIS A 15 45.582 6.802 -5.098 1.00 0.00 H new ATOM 237 N ILE A 16 47.733 4.177 1.686 1.00 0.00 N ATOM 238 CA ILE A 16 48.261 3.499 2.840 1.00 0.00 C ATOM 239 C ILE A 16 48.296 4.430 3.996 1.00 0.00 C ATOM 240 O ILE A 16 47.856 4.117 5.101 1.00 0.00 O ATOM 241 CB ILE A 16 49.653 2.850 2.580 1.00 0.00 C ATOM 242 CG1 ILE A 16 50.302 2.422 3.927 1.00 0.00 C ATOM 243 CG2 ILE A 16 50.588 3.844 1.835 1.00 0.00 C ATOM 244 CD1 ILE A 16 51.299 1.271 3.716 1.00 0.00 C ATOM 0 H ILE A 16 47.393 5.119 1.878 1.00 0.00 H new ATOM 0 HA ILE A 16 47.592 2.670 3.071 1.00 0.00 H new ATOM 0 HB ILE A 16 49.512 1.968 1.955 1.00 0.00 H new ATOM 0 HG12 ILE A 16 50.814 3.274 4.375 1.00 0.00 H new ATOM 0 HG13 ILE A 16 49.526 2.112 4.627 1.00 0.00 H new ATOM 0 HG21 ILE A 16 51.556 3.373 1.662 1.00 0.00 H new ATOM 0 HG22 ILE A 16 50.141 4.117 0.879 1.00 0.00 H new ATOM 0 HG23 ILE A 16 50.723 4.740 2.441 1.00 0.00 H new ATOM 0 HD11 ILE A 16 51.739 0.991 4.673 1.00 0.00 H new ATOM 0 HD12 ILE A 16 50.779 0.413 3.290 1.00 0.00 H new ATOM 0 HD13 ILE A 16 52.087 1.592 3.035 1.00 0.00 H new ATOM 256 N GLY A 17 48.720 5.594 3.696 1.00 0.00 N ATOM 257 CA GLY A 17 48.709 6.640 4.667 1.00 0.00 C ATOM 258 C GLY A 17 47.275 7.091 4.762 1.00 0.00 C ATOM 259 O GLY A 17 46.879 7.788 5.696 1.00 0.00 O ATOM 0 H GLY A 17 49.084 5.859 2.781 1.00 0.00 H new ATOM 0 HA2 GLY A 17 49.072 6.284 5.631 1.00 0.00 H new ATOM 0 HA3 GLY A 17 49.359 7.461 4.365 1.00 0.00 H new ATOM 263 N HIS A 18 46.473 6.635 3.768 1.00 0.00 N ATOM 264 CA HIS A 18 45.041 6.954 3.741 1.00 0.00 C ATOM 265 C HIS A 18 44.246 5.810 4.384 1.00 0.00 C ATOM 266 O HIS A 18 43.340 6.063 5.174 1.00 0.00 O ATOM 267 CB HIS A 18 44.558 7.184 2.284 1.00 0.00 C ATOM 268 CG HIS A 18 44.568 8.657 1.947 1.00 0.00 C ATOM 269 ND1 HIS A 18 45.438 9.548 2.558 1.00 0.00 N ATOM 270 CD2 HIS A 18 43.821 9.404 1.070 1.00 0.00 C ATOM 271 CE1 HIS A 18 45.196 10.768 2.045 1.00 0.00 C ATOM 272 NE2 HIS A 18 44.220 10.737 1.133 1.00 0.00 N ATOM 0 H HIS A 18 46.794 6.056 2.992 1.00 0.00 H new ATOM 0 HA HIS A 18 44.876 7.872 4.306 1.00 0.00 H new ATOM 0 HB2 HIS A 18 45.203 6.643 1.592 1.00 0.00 H new ATOM 0 HB3 HIS A 18 43.551 6.784 2.161 1.00 0.00 H new ATOM 0 HD1 HIS A 18 46.135 9.320 3.267 1.00 0.00 H new ATOM 0 HD2 HIS A 18 43.043 9.017 0.429 1.00 0.00 H new ATOM 0 HE1 HIS A 18 45.726 11.663 2.335 1.00 0.00 H new ATOM 280 N ALA A 19 44.591 4.559 4.044 1.00 0.00 N ATOM 281 CA ALA A 19 43.883 3.401 4.609 1.00 0.00 C ATOM 282 C ALA A 19 44.266 2.121 3.864 1.00 0.00 C ATOM 283 O ALA A 19 43.648 1.076 4.066 1.00 0.00 O ATOM 284 CB ALA A 19 42.360 3.612 4.520 1.00 0.00 C ATOM 0 H ALA A 19 45.341 4.326 3.393 1.00 0.00 H new ATOM 0 HA ALA A 19 44.172 3.302 5.655 1.00 0.00 H new ATOM 0 HB1 ALA A 19 41.848 2.747 4.942 1.00 0.00 H new ATOM 0 HB2 ALA A 19 42.083 4.506 5.079 1.00 0.00 H new ATOM 0 HB3 ALA A 19 42.070 3.732 3.476 1.00 0.00 H new ATOM 290 N ALA A 20 45.262 2.210 2.993 1.00 0.00 N ATOM 291 CA ALA A 20 45.681 1.047 2.217 1.00 0.00 C ATOM 292 C ALA A 20 44.504 0.565 1.382 1.00 0.00 C ATOM 293 O ALA A 20 44.548 -0.496 0.760 1.00 0.00 O ATOM 294 CB ALA A 20 46.170 -0.059 3.145 1.00 0.00 C ATOM 0 H ALA A 20 45.790 3.063 2.806 1.00 0.00 H new ATOM 0 HA ALA A 20 46.505 1.320 1.558 1.00 0.00 H new ATOM 0 HB1 ALA A 20 46.479 -0.920 2.553 1.00 0.00 H new ATOM 0 HB2 ALA A 20 47.016 0.303 3.728 1.00 0.00 H new ATOM 0 HB3 ALA A 20 45.364 -0.352 3.818 1.00 0.00 H new ATOM 300 N VAL A 21 43.451 1.377 1.389 1.00 0.00 N ATOM 301 CA VAL A 21 42.228 1.087 0.652 1.00 0.00 C ATOM 302 C VAL A 21 41.601 2.404 0.211 1.00 0.00 C ATOM 303 O VAL A 21 40.636 2.416 -0.548 1.00 0.00 O ATOM 304 CB VAL A 21 41.219 0.336 1.546 1.00 0.00 C ATOM 305 CG1 VAL A 21 39.961 -0.026 0.737 1.00 0.00 C ATOM 306 CG2 VAL A 21 41.878 -0.942 2.090 1.00 0.00 C ATOM 0 H VAL A 21 43.423 2.255 1.907 1.00 0.00 H new ATOM 0 HA VAL A 21 42.472 0.464 -0.208 1.00 0.00 H new ATOM 0 HB VAL A 21 40.926 0.977 2.377 1.00 0.00 H new ATOM 0 HG11 VAL A 21 39.256 -0.556 1.378 1.00 0.00 H new ATOM 0 HG12 VAL A 21 39.496 0.885 0.361 1.00 0.00 H new ATOM 0 HG13 VAL A 21 40.239 -0.664 -0.102 1.00 0.00 H new ATOM 0 HG21 VAL A 21 41.169 -1.476 2.722 1.00 0.00 H new ATOM 0 HG22 VAL A 21 42.175 -1.581 1.258 1.00 0.00 H new ATOM 0 HG23 VAL A 21 42.758 -0.677 2.676 1.00 0.00 H new ATOM 316 N ASN A 22 42.182 3.501 0.721 1.00 0.00 N ATOM 317 CA ASN A 22 41.738 4.879 0.437 1.00 0.00 C ATOM 318 C ASN A 22 40.831 5.382 1.553 1.00 0.00 C ATOM 319 O ASN A 22 40.868 6.556 1.920 1.00 0.00 O ATOM 320 CB ASN A 22 40.999 5.003 -0.904 1.00 0.00 C ATOM 321 CG ASN A 22 41.779 4.272 -2.001 1.00 0.00 C ATOM 322 OD1 ASN A 22 42.993 4.281 -2.008 1.00 0.00 O ATOM 323 ND2 ASN A 22 41.125 3.635 -2.934 1.00 0.00 N ATOM 0 H ASN A 22 42.984 3.458 1.350 1.00 0.00 H new ATOM 0 HA ASN A 22 42.640 5.488 0.376 1.00 0.00 H new ATOM 0 HB2 ASN A 22 39.997 4.583 -0.817 1.00 0.00 H new ATOM 0 HB3 ASN A 22 40.882 6.054 -1.168 1.00 0.00 H new ATOM 0 HD21 ASN A 22 41.634 3.144 -3.669 1.00 0.00 H new ATOM 0 HD22 ASN A 22 40.105 3.628 -2.928 1.00 0.00 H new ATOM 330 N HIS A 23 40.017 4.482 2.083 1.00 0.00 N ATOM 331 CA HIS A 23 39.096 4.832 3.159 1.00 0.00 C ATOM 332 C HIS A 23 38.450 3.567 3.730 1.00 0.00 C ATOM 333 O HIS A 23 38.945 2.461 3.518 1.00 0.00 O ATOM 334 CB HIS A 23 38.014 5.788 2.624 1.00 0.00 C ATOM 335 CG HIS A 23 37.364 6.531 3.763 1.00 0.00 C ATOM 336 ND1 HIS A 23 38.084 6.984 4.857 1.00 0.00 N ATOM 337 CD2 HIS A 23 36.063 6.909 3.989 1.00 0.00 C ATOM 338 CE1 HIS A 23 37.220 7.601 5.684 1.00 0.00 C ATOM 339 NE2 HIS A 23 35.976 7.584 5.202 1.00 0.00 N ATOM 0 H HIS A 23 39.974 3.506 1.788 1.00 0.00 H new ATOM 0 HA HIS A 23 39.648 5.330 3.956 1.00 0.00 H new ATOM 0 HB2 HIS A 23 38.458 6.497 1.925 1.00 0.00 H new ATOM 0 HB3 HIS A 23 37.262 5.225 2.072 1.00 0.00 H new ATOM 0 HD2 HIS A 23 35.234 6.712 3.326 1.00 0.00 H new ATOM 0 HE1 HIS A 23 37.500 8.055 6.623 1.00 0.00 H new ATOM 0 HE2 HIS A 23 35.140 7.981 5.631 1.00 0.00 H new ATOM 347 N TYR A 24 37.347 3.737 4.453 1.00 0.00 N ATOM 348 CA TYR A 24 36.652 2.599 5.043 1.00 0.00 C ATOM 349 C TYR A 24 37.599 1.793 5.926 1.00 0.00 C ATOM 350 O TYR A 24 37.282 0.678 6.340 1.00 0.00 O ATOM 351 CB TYR A 24 36.088 1.701 3.940 1.00 0.00 C ATOM 352 CG TYR A 24 35.193 0.647 4.553 1.00 0.00 C ATOM 353 CD1 TYR A 24 35.660 -0.677 4.717 1.00 0.00 C ATOM 354 CD2 TYR A 24 33.886 0.988 4.964 1.00 0.00 C ATOM 355 CE1 TYR A 24 34.821 -1.657 5.291 1.00 0.00 C ATOM 356 CE2 TYR A 24 33.047 0.008 5.539 1.00 0.00 C ATOM 357 CZ TYR A 24 33.514 -1.315 5.702 1.00 0.00 C ATOM 358 OH TYR A 24 32.736 -2.243 6.363 1.00 0.00 O ATOM 0 H TYR A 24 36.919 4.643 4.643 1.00 0.00 H new ATOM 0 HA TYR A 24 35.833 2.975 5.657 1.00 0.00 H new ATOM 0 HB2 TYR A 24 35.525 2.298 3.223 1.00 0.00 H new ATOM 0 HB3 TYR A 24 36.902 1.227 3.391 1.00 0.00 H new ATOM 0 HD1 TYR A 24 36.659 -0.939 4.403 1.00 0.00 H new ATOM 0 HD2 TYR A 24 33.527 1.999 4.839 1.00 0.00 H new ATOM 0 HE1 TYR A 24 35.179 -2.668 5.416 1.00 0.00 H new ATOM 0 HE2 TYR A 24 32.048 0.270 5.854 1.00 0.00 H new ATOM 0 HH TYR A 24 31.865 -1.847 6.576 1.00 0.00 H new ATOM 368 N LEU A 25 38.764 2.366 6.210 1.00 0.00 N ATOM 369 CA LEU A 25 39.752 1.694 7.047 1.00 0.00 C ATOM 370 C LEU A 25 40.177 0.373 6.405 1.00 0.00 C ATOM 371 O LEU A 25 39.394 -0.267 5.702 1.00 0.00 O ATOM 372 CB LEU A 25 39.157 1.445 8.449 1.00 0.00 C ATOM 373 CG LEU A 25 40.269 1.361 9.507 1.00 0.00 C ATOM 374 CD1 LEU A 25 39.632 1.173 10.887 1.00 0.00 C ATOM 375 CD2 LEU A 25 41.201 0.177 9.201 1.00 0.00 C ATOM 0 H LEU A 25 39.046 3.287 5.876 1.00 0.00 H new ATOM 0 HA LEU A 25 40.633 2.328 7.143 1.00 0.00 H new ATOM 0 HB2 LEU A 25 38.466 2.249 8.704 1.00 0.00 H new ATOM 0 HB3 LEU A 25 38.581 0.519 8.446 1.00 0.00 H new ATOM 0 HG LEU A 25 40.854 2.281 9.492 1.00 0.00 H new ATOM 0 HD11 LEU A 25 40.414 1.112 11.644 1.00 0.00 H new ATOM 0 HD12 LEU A 25 38.981 2.019 11.105 1.00 0.00 H new ATOM 0 HD13 LEU A 25 39.047 0.253 10.895 1.00 0.00 H new ATOM 0 HD21 LEU A 25 41.985 0.127 9.956 1.00 0.00 H new ATOM 0 HD22 LEU A 25 40.627 -0.750 9.211 1.00 0.00 H new ATOM 0 HD23 LEU A 25 41.652 0.314 8.218 1.00 0.00 H new