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 X(o=0,f=-0.0096) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.533 X(o=-0.53,f=-0.61) USER MOD Single : A 18 HIS : no HE2:sc= -1.73 K(o=-1.7,f=-3.1) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=-0.069) USER MOD Single : A 23 HIS : no HD1:sc= -1.62! C(o=-1.6!,f=-3!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 137 N ARG A 10 51.225 13.887 -0.548 1.00 0.00 N ATOM 138 CA ARG A 10 50.456 13.875 -1.791 1.00 0.00 C ATOM 139 C ARG A 10 49.844 12.496 -2.039 1.00 0.00 C ATOM 140 O ARG A 10 49.033 12.013 -1.247 1.00 0.00 O ATOM 141 CB ARG A 10 51.363 14.274 -2.965 1.00 0.00 C ATOM 142 CG ARG A 10 51.812 15.750 -2.825 1.00 0.00 C ATOM 143 CD ARG A 10 50.782 16.691 -3.463 1.00 0.00 C ATOM 144 NE ARG A 10 50.628 16.357 -4.907 1.00 0.00 N ATOM 145 CZ ARG A 10 50.043 17.201 -5.714 1.00 0.00 C ATOM 146 NH1 ARG A 10 48.912 16.882 -6.281 1.00 0.00 N ATOM 147 NH2 ARG A 10 50.590 18.361 -5.954 1.00 0.00 N ATOM 0 HA ARG A 10 49.642 14.595 -1.705 1.00 0.00 H new ATOM 0 HB2 ARG A 10 52.237 13.623 -2.995 1.00 0.00 H new ATOM 0 HB3 ARG A 10 50.831 14.137 -3.906 1.00 0.00 H new ATOM 0 HG2 ARG A 10 51.937 15.999 -1.771 1.00 0.00 H new ATOM 0 HG3 ARG A 10 52.782 15.887 -3.302 1.00 0.00 H new ATOM 0 HD2 ARG A 10 49.823 16.597 -2.953 1.00 0.00 H new ATOM 0 HD3 ARG A 10 51.102 17.727 -3.351 1.00 0.00 H new ATOM 0 HE ARG A 10 50.980 15.469 -5.265 1.00 0.00 H new ATOM 0 HH11 ARG A 10 48.486 15.974 -6.094 1.00 0.00 H new ATOM 0 HH12 ARG A 10 48.454 17.540 -6.911 1.00 0.00 H new ATOM 0 HH21 ARG A 10 51.475 18.609 -5.511 1.00 0.00 H new ATOM 0 HH22 ARG A 10 50.133 19.020 -6.584 1.00 0.00 H new ATOM 161 N HIS A 11 50.240 11.868 -3.143 1.00 0.00 N ATOM 162 CA HIS A 11 49.738 10.546 -3.505 1.00 0.00 C ATOM 163 C HIS A 11 50.629 9.488 -2.934 1.00 0.00 C ATOM 164 O HIS A 11 51.838 9.678 -2.825 1.00 0.00 O ATOM 165 CB HIS A 11 49.652 10.400 -5.025 1.00 0.00 C ATOM 166 CG HIS A 11 48.908 11.572 -5.602 1.00 0.00 C ATOM 167 ND1 HIS A 11 47.722 12.034 -5.057 1.00 0.00 N ATOM 168 CD2 HIS A 11 49.171 12.386 -6.677 1.00 0.00 C ATOM 169 CE1 HIS A 11 47.316 13.081 -5.798 1.00 0.00 C ATOM 170 NE2 HIS A 11 48.163 13.339 -6.798 1.00 0.00 N ATOM 0 H HIS A 11 50.911 12.256 -3.806 1.00 0.00 H new ATOM 0 HA HIS A 11 48.736 10.429 -3.092 1.00 0.00 H new ATOM 0 HB2 HIS A 11 50.653 10.345 -5.453 1.00 0.00 H new ATOM 0 HB3 HIS A 11 49.144 9.471 -5.283 1.00 0.00 H new ATOM 0 HD2 HIS A 11 50.028 12.300 -7.328 1.00 0.00 H new ATOM 0 HE1 HIS A 11 46.415 13.644 -5.607 1.00 0.00 H new ATOM 0 HE2 HIS A 11 48.088 14.076 -7.499 1.00 0.00 H new ATOM 178 N ALA A 12 49.978 8.391 -2.550 1.00 0.00 N ATOM 179 CA ALA A 12 50.611 7.230 -1.926 1.00 0.00 C ATOM 180 C ALA A 12 51.062 7.576 -0.539 1.00 0.00 C ATOM 181 O ALA A 12 50.871 6.819 0.407 1.00 0.00 O ATOM 182 CB ALA A 12 51.777 6.889 -2.631 1.00 0.00 C ATOM 0 H ALA A 12 48.971 8.282 -2.667 1.00 0.00 H new ATOM 0 HA ALA A 12 49.885 6.417 -1.922 1.00 0.00 H new ATOM 0 HB1 ALA A 12 52.245 6.023 -2.163 1.00 0.00 H new ATOM 0 HB2 ALA A 12 51.521 6.649 -3.663 1.00 0.00 H new ATOM 0 HB3 ALA A 12 52.471 7.730 -2.615 1.00 0.00 H new ATOM 188 N ALA A 13 51.438 8.866 -0.388 1.00 0.00 N ATOM 189 CA ALA A 13 51.560 9.348 0.934 1.00 0.00 C ATOM 190 C ALA A 13 50.090 9.138 1.297 1.00 0.00 C ATOM 191 O ALA A 13 49.613 9.363 2.409 1.00 0.00 O ATOM 192 CB ALA A 13 51.959 10.817 0.979 1.00 0.00 C ATOM 0 H ALA A 13 51.643 9.528 -1.137 1.00 0.00 H new ATOM 0 HA ALA A 13 52.311 8.884 1.573 1.00 0.00 H new ATOM 0 HB1 ALA A 13 52.040 11.140 2.017 1.00 0.00 H new ATOM 0 HB2 ALA A 13 52.920 10.948 0.482 1.00 0.00 H new ATOM 0 HB3 ALA A 13 51.203 11.415 0.470 1.00 0.00 H new ATOM 198 N LYS A 14 49.422 8.588 0.206 1.00 0.00 N ATOM 199 CA LYS A 14 48.015 8.190 0.224 1.00 0.00 C ATOM 200 C LYS A 14 47.849 6.685 0.060 1.00 0.00 C ATOM 201 O LYS A 14 48.808 5.943 0.084 1.00 0.00 O ATOM 202 CB LYS A 14 47.388 8.811 -1.005 1.00 0.00 C ATOM 203 CG LYS A 14 45.833 8.823 -0.956 1.00 0.00 C ATOM 204 CD LYS A 14 45.287 10.127 -1.559 1.00 0.00 C ATOM 205 CE LYS A 14 43.770 10.018 -1.726 1.00 0.00 C ATOM 206 NZ LYS A 14 43.228 11.319 -2.210 1.00 0.00 N ATOM 0 H LYS A 14 49.876 8.423 -0.692 1.00 0.00 H new ATOM 0 HA LYS A 14 47.570 8.500 1.170 1.00 0.00 H new ATOM 0 HB2 LYS A 14 47.750 9.833 -1.113 1.00 0.00 H new ATOM 0 HB3 LYS A 14 47.714 8.262 -1.889 1.00 0.00 H new ATOM 0 HG2 LYS A 14 45.439 7.968 -1.506 1.00 0.00 H new ATOM 0 HG3 LYS A 14 45.495 8.722 0.075 1.00 0.00 H new ATOM 0 HD2 LYS A 14 45.532 10.969 -0.912 1.00 0.00 H new ATOM 0 HD3 LYS A 14 45.757 10.318 -2.524 1.00 0.00 H new ATOM 0 HE2 LYS A 14 43.527 9.225 -2.434 1.00 0.00 H new ATOM 0 HE3 LYS A 14 43.307 9.750 -0.776 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 42.197 11.245 -2.323 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 43.448 12.065 -1.519 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 43.661 11.556 -3.125 1.00 0.00 H new ATOM 220 N HIS A 15 46.592 6.277 -0.155 1.00 0.00 N ATOM 221 CA HIS A 15 46.227 4.873 -0.381 1.00 0.00 C ATOM 222 C HIS A 15 47.091 3.926 0.429 1.00 0.00 C ATOM 223 O HIS A 15 47.153 2.734 0.136 1.00 0.00 O ATOM 224 CB HIS A 15 46.361 4.536 -1.866 1.00 0.00 C ATOM 225 CG HIS A 15 45.573 5.525 -2.678 1.00 0.00 C ATOM 226 ND1 HIS A 15 46.164 6.332 -3.638 1.00 0.00 N ATOM 227 CD2 HIS A 15 44.239 5.850 -2.685 1.00 0.00 C ATOM 228 CE1 HIS A 15 45.197 7.095 -4.178 1.00 0.00 C ATOM 229 NE2 HIS A 15 44.004 6.842 -3.633 1.00 0.00 N ATOM 0 H HIS A 15 45.796 6.914 -0.177 1.00 0.00 H new ATOM 0 HA HIS A 15 45.194 4.746 -0.058 1.00 0.00 H new ATOM 0 HB2 HIS A 15 47.410 4.560 -2.162 1.00 0.00 H new ATOM 0 HB3 HIS A 15 46.000 3.525 -2.054 1.00 0.00 H new ATOM 0 HD2 HIS A 15 43.487 5.404 -2.052 1.00 0.00 H new ATOM 0 HE1 HIS A 15 45.365 7.824 -4.957 1.00 0.00 H new ATOM 0 HE2 HIS A 15 43.112 7.281 -3.862 1.00 0.00 H new ATOM 237 N ILE A 16 47.745 4.471 1.442 1.00 0.00 N ATOM 238 CA ILE A 16 48.603 3.706 2.303 1.00 0.00 C ATOM 239 C ILE A 16 49.271 4.610 3.269 1.00 0.00 C ATOM 240 O ILE A 16 49.292 4.376 4.478 1.00 0.00 O ATOM 241 CB ILE A 16 49.632 2.838 1.516 1.00 0.00 C ATOM 242 CG1 ILE A 16 50.733 2.312 2.480 1.00 0.00 C ATOM 243 CG2 ILE A 16 50.282 3.666 0.372 1.00 0.00 C ATOM 244 CD1 ILE A 16 51.367 1.019 1.937 1.00 0.00 C ATOM 0 H ILE A 16 47.689 5.461 1.683 1.00 0.00 H new ATOM 0 HA ILE A 16 47.982 2.997 2.850 1.00 0.00 H new ATOM 0 HB ILE A 16 49.106 1.990 1.077 1.00 0.00 H new ATOM 0 HG12 ILE A 16 51.503 3.073 2.609 1.00 0.00 H new ATOM 0 HG13 ILE A 16 50.302 2.125 3.463 1.00 0.00 H new ATOM 0 HG21 ILE A 16 50.997 3.044 -0.166 1.00 0.00 H new ATOM 0 HG22 ILE A 16 49.508 4.007 -0.316 1.00 0.00 H new ATOM 0 HG23 ILE A 16 50.797 4.529 0.795 1.00 0.00 H new ATOM 0 HD11 ILE A 16 52.134 0.671 2.629 1.00 0.00 H new ATOM 0 HD12 ILE A 16 50.599 0.253 1.832 1.00 0.00 H new ATOM 0 HD13 ILE A 16 51.818 1.216 0.964 1.00 0.00 H new ATOM 256 N GLY A 17 49.713 5.679 2.739 1.00 0.00 N ATOM 257 CA GLY A 17 50.282 6.707 3.551 1.00 0.00 C ATOM 258 C GLY A 17 49.116 7.393 4.211 1.00 0.00 C ATOM 259 O GLY A 17 49.272 8.136 5.180 1.00 0.00 O ATOM 0 H GLY A 17 49.697 5.879 1.739 1.00 0.00 H new ATOM 0 HA2 GLY A 17 50.962 6.289 4.293 1.00 0.00 H new ATOM 0 HA3 GLY A 17 50.859 7.408 2.948 1.00 0.00 H new ATOM 263 N HIS A 18 47.906 7.091 3.680 1.00 0.00 N ATOM 264 CA HIS A 18 46.672 7.646 4.244 1.00 0.00 C ATOM 265 C HIS A 18 46.114 6.670 5.283 1.00 0.00 C ATOM 266 O HIS A 18 45.691 7.087 6.360 1.00 0.00 O ATOM 267 CB HIS A 18 45.623 7.894 3.125 1.00 0.00 C ATOM 268 CG HIS A 18 45.627 9.347 2.703 1.00 0.00 C ATOM 269 ND1 HIS A 18 46.748 10.151 2.832 1.00 0.00 N ATOM 270 CD2 HIS A 18 44.653 10.144 2.155 1.00 0.00 C ATOM 271 CE1 HIS A 18 46.426 11.373 2.372 1.00 0.00 C ATOM 272 NE2 HIS A 18 45.160 11.424 1.947 1.00 0.00 N ATOM 0 H HIS A 18 47.769 6.477 2.877 1.00 0.00 H new ATOM 0 HA HIS A 18 46.893 8.602 4.720 1.00 0.00 H new ATOM 0 HB2 HIS A 18 45.843 7.260 2.266 1.00 0.00 H new ATOM 0 HB3 HIS A 18 44.631 7.616 3.481 1.00 0.00 H new ATOM 0 HD1 HIS A 18 47.653 9.868 3.208 1.00 0.00 H new ATOM 0 HD2 HIS A 18 43.647 9.827 1.921 1.00 0.00 H new ATOM 0 HE1 HIS A 18 47.107 12.211 2.349 1.00 0.00 H new ATOM 280 N ALA A 19 46.117 5.369 4.954 1.00 0.00 N ATOM 281 CA ALA A 19 45.605 4.344 5.873 1.00 0.00 C ATOM 282 C ALA A 19 45.340 3.040 5.116 1.00 0.00 C ATOM 283 O ALA A 19 44.691 2.135 5.638 1.00 0.00 O ATOM 284 CB ALA A 19 44.308 4.824 6.552 1.00 0.00 C ATOM 0 H ALA A 19 46.465 5.005 4.067 1.00 0.00 H new ATOM 0 HA ALA A 19 46.358 4.166 6.641 1.00 0.00 H new ATOM 0 HB1 ALA A 19 43.944 4.051 7.229 1.00 0.00 H new ATOM 0 HB2 ALA A 19 44.508 5.735 7.116 1.00 0.00 H new ATOM 0 HB3 ALA A 19 43.553 5.026 5.792 1.00 0.00 H new ATOM 290 N ALA A 20 45.833 2.958 3.887 1.00 0.00 N ATOM 291 CA ALA A 20 45.624 1.765 3.073 1.00 0.00 C ATOM 292 C ALA A 20 44.130 1.532 2.891 1.00 0.00 C ATOM 293 O ALA A 20 43.703 0.502 2.370 1.00 0.00 O ATOM 294 CB ALA A 20 46.273 0.557 3.735 1.00 0.00 C ATOM 0 H ALA A 20 46.375 3.694 3.434 1.00 0.00 H new ATOM 0 HA ALA A 20 46.085 1.909 2.096 1.00 0.00 H new ATOM 0 HB1 ALA A 20 46.110 -0.327 3.118 1.00 0.00 H new ATOM 0 HB2 ALA A 20 47.343 0.732 3.843 1.00 0.00 H new ATOM 0 HB3 ALA A 20 45.830 0.400 4.719 1.00 0.00 H new ATOM 300 N VAL A 21 43.348 2.513 3.335 1.00 0.00 N ATOM 301 CA VAL A 21 41.891 2.455 3.244 1.00 0.00 C ATOM 302 C VAL A 21 41.349 3.860 3.004 1.00 0.00 C ATOM 303 O VAL A 21 40.162 4.033 2.735 1.00 0.00 O ATOM 304 CB VAL A 21 41.284 1.910 4.553 1.00 0.00 C ATOM 305 CG1 VAL A 21 39.754 1.806 4.424 1.00 0.00 C ATOM 306 CG2 VAL A 21 41.878 0.524 4.848 1.00 0.00 C ATOM 0 H VAL A 21 43.704 3.366 3.766 1.00 0.00 H new ATOM 0 HA VAL A 21 41.620 1.792 2.422 1.00 0.00 H new ATOM 0 HB VAL A 21 41.520 2.591 5.371 1.00 0.00 H new ATOM 0 HG11 VAL A 21 39.336 1.420 5.354 1.00 0.00 H new ATOM 0 HG12 VAL A 21 39.338 2.793 4.221 1.00 0.00 H new ATOM 0 HG13 VAL A 21 39.503 1.131 3.606 1.00 0.00 H new ATOM 0 HG21 VAL A 21 41.452 0.135 5.773 1.00 0.00 H new ATOM 0 HG22 VAL A 21 41.645 -0.154 4.027 1.00 0.00 H new ATOM 0 HG23 VAL A 21 42.960 0.607 4.954 1.00 0.00 H new ATOM 316 N ASN A 22 42.256 4.846 3.116 1.00 0.00 N ATOM 317 CA ASN A 22 41.951 6.278 2.931 1.00 0.00 C ATOM 318 C ASN A 22 41.884 6.976 4.285 1.00 0.00 C ATOM 319 O ASN A 22 42.320 8.119 4.426 1.00 0.00 O ATOM 320 CB ASN A 22 40.634 6.517 2.169 1.00 0.00 C ATOM 321 CG ASN A 22 40.570 7.971 1.693 1.00 0.00 C ATOM 322 OD1 ASN A 22 41.391 8.401 0.907 1.00 0.00 O ATOM 323 ND2 ASN A 22 39.623 8.750 2.138 1.00 0.00 N ATOM 0 H ASN A 22 43.235 4.670 3.341 1.00 0.00 H new ATOM 0 HA ASN A 22 42.757 6.694 2.327 1.00 0.00 H new ATOM 0 HB2 ASN A 22 40.568 5.842 1.316 1.00 0.00 H new ATOM 0 HB3 ASN A 22 39.784 6.298 2.815 1.00 0.00 H new ATOM 0 HD21 ASN A 22 39.572 9.720 1.826 1.00 0.00 H new ATOM 0 HD22 ASN A 22 38.934 8.389 2.798 1.00 0.00 H new ATOM 330 N HIS A 23 41.343 6.276 5.278 1.00 0.00 N ATOM 331 CA HIS A 23 41.225 6.828 6.624 1.00 0.00 C ATOM 332 C HIS A 23 40.727 5.765 7.594 1.00 0.00 C ATOM 333 O HIS A 23 39.540 5.441 7.623 1.00 0.00 O ATOM 334 CB HIS A 23 40.256 8.014 6.632 1.00 0.00 C ATOM 335 CG HIS A 23 40.284 8.675 7.983 1.00 0.00 C ATOM 336 ND1 HIS A 23 39.961 7.993 9.145 1.00 0.00 N ATOM 337 CD2 HIS A 23 40.594 9.955 8.372 1.00 0.00 C ATOM 338 CE1 HIS A 23 40.083 8.857 10.169 1.00 0.00 C ATOM 339 NE2 HIS A 23 40.467 10.067 9.754 1.00 0.00 N ATOM 0 H HIS A 23 40.980 5.328 5.177 1.00 0.00 H new ATOM 0 HA HIS A 23 42.212 7.167 6.938 1.00 0.00 H new ATOM 0 HB2 HIS A 23 40.535 8.730 5.859 1.00 0.00 H new ATOM 0 HB3 HIS A 23 39.246 7.674 6.402 1.00 0.00 H new ATOM 0 HD2 HIS A 23 40.891 10.753 7.707 1.00 0.00 H new ATOM 0 HE1 HIS A 23 39.893 8.603 11.201 1.00 0.00 H new ATOM 0 HE2 HIS A 23 40.632 10.895 10.326 1.00 0.00 H new ATOM 347 N TYR A 24 41.644 5.231 8.389 1.00 0.00 N ATOM 348 CA TYR A 24 41.298 4.205 9.364 1.00 0.00 C ATOM 349 C TYR A 24 42.489 3.928 10.271 1.00 0.00 C ATOM 350 O TYR A 24 42.376 3.208 11.262 1.00 0.00 O ATOM 351 CB TYR A 24 40.882 2.918 8.651 1.00 0.00 C ATOM 352 CG TYR A 24 40.461 1.888 9.675 1.00 0.00 C ATOM 353 CD1 TYR A 24 41.351 0.858 10.057 1.00 0.00 C ATOM 354 CD2 TYR A 24 39.175 1.959 10.255 1.00 0.00 C ATOM 355 CE1 TYR A 24 40.953 -0.099 11.015 1.00 0.00 C ATOM 356 CE2 TYR A 24 38.778 1.001 11.213 1.00 0.00 C ATOM 357 CZ TYR A 24 39.667 -0.028 11.594 1.00 0.00 C ATOM 358 OH TYR A 24 39.329 -0.882 12.625 1.00 0.00 O ATOM 0 H TYR A 24 42.631 5.490 8.379 1.00 0.00 H new ATOM 0 HA TYR A 24 40.463 4.562 9.967 1.00 0.00 H new ATOM 0 HB2 TYR A 24 40.061 3.120 7.963 1.00 0.00 H new ATOM 0 HB3 TYR A 24 41.710 2.536 8.055 1.00 0.00 H new ATOM 0 HD1 TYR A 24 42.335 0.804 9.616 1.00 0.00 H new ATOM 0 HD2 TYR A 24 38.495 2.747 9.965 1.00 0.00 H new ATOM 0 HE1 TYR A 24 41.633 -0.886 11.306 1.00 0.00 H new ATOM 0 HE2 TYR A 24 37.794 1.055 11.655 1.00 0.00 H new ATOM 0 HH TYR A 24 38.409 -0.702 12.911 1.00 0.00 H new ATOM 368 N LEU A 25 43.635 4.517 9.922 1.00 0.00 N ATOM 369 CA LEU A 25 44.868 4.346 10.703 1.00 0.00 C ATOM 370 C LEU A 25 45.511 5.703 10.970 1.00 0.00 C ATOM 371 O LEU A 25 45.835 6.033 12.112 1.00 0.00 O ATOM 372 CB LEU A 25 45.860 3.462 9.936 1.00 0.00 C ATOM 373 CG LEU A 25 45.201 2.131 9.534 1.00 0.00 C ATOM 374 CD1 LEU A 25 46.110 1.400 8.540 1.00 0.00 C ATOM 375 CD2 LEU A 25 44.985 1.244 10.773 1.00 0.00 C ATOM 0 H LEU A 25 43.738 5.117 9.104 1.00 0.00 H new ATOM 0 HA LEU A 25 44.615 3.870 11.650 1.00 0.00 H new ATOM 0 HB2 LEU A 25 46.208 3.985 9.045 1.00 0.00 H new ATOM 0 HB3 LEU A 25 46.736 3.268 10.555 1.00 0.00 H new ATOM 0 HG LEU A 25 44.234 2.338 9.076 1.00 0.00 H new ATOM 0 HD11 LEU A 25 45.648 0.456 8.251 1.00 0.00 H new ATOM 0 HD12 LEU A 25 46.253 2.019 7.655 1.00 0.00 H new ATOM 0 HD13 LEU A 25 47.076 1.204 9.006 1.00 0.00 H new ATOM 0 HD21 LEU A 25 44.518 0.306 10.472 1.00 0.00 H new ATOM 0 HD22 LEU A 25 45.946 1.036 11.244 1.00 0.00 H new ATOM 0 HD23 LEU A 25 44.338 1.760 11.482 1.00 0.00 H new