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= -3.61! C(o=-3.6!,f=-5!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -4.16! C(o=-4.2!,f=-4.9!) USER MOD Single : A 18 HIS : no HE2:sc= -1.92 K(o=-1.9,f=-3.5!) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 HIS : no HD1:sc= -3.98! C(o=-4!,f=-9.2!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 137 N ARG A 10 52.172 15.144 0.086 1.00 0.00 N ATOM 138 CA ARG A 10 50.722 15.077 -0.085 1.00 0.00 C ATOM 139 C ARG A 10 50.323 13.850 -0.899 1.00 0.00 C ATOM 140 O ARG A 10 49.265 13.831 -1.529 1.00 0.00 O ATOM 141 CB ARG A 10 50.220 16.342 -0.784 1.00 0.00 C ATOM 142 CG ARG A 10 51.027 16.571 -2.063 1.00 0.00 C ATOM 143 CD ARG A 10 50.460 17.777 -2.813 1.00 0.00 C ATOM 144 NE ARG A 10 49.055 17.492 -3.220 1.00 0.00 N ATOM 145 CZ ARG A 10 48.316 18.443 -3.723 1.00 0.00 C ATOM 146 NH1 ARG A 10 47.760 19.322 -2.935 1.00 0.00 N ATOM 147 NH2 ARG A 10 48.133 18.514 -5.013 1.00 0.00 N ATOM 0 HA ARG A 10 50.267 15.000 0.902 1.00 0.00 H new ATOM 0 HB2 ARG A 10 49.161 16.243 -1.022 1.00 0.00 H new ATOM 0 HB3 ARG A 10 50.319 17.201 -0.120 1.00 0.00 H new ATOM 0 HG2 ARG A 10 52.076 16.741 -1.819 1.00 0.00 H new ATOM 0 HG3 ARG A 10 50.987 15.684 -2.695 1.00 0.00 H new ATOM 0 HD2 ARG A 10 50.494 18.662 -2.178 1.00 0.00 H new ATOM 0 HD3 ARG A 10 51.068 17.991 -3.692 1.00 0.00 H new ATOM 0 HE ARG A 10 48.671 16.554 -3.106 1.00 0.00 H new ATOM 0 HH11 ARG A 10 47.903 19.266 -1.927 1.00 0.00 H new ATOM 0 HH12 ARG A 10 47.182 20.065 -3.327 1.00 0.00 H new ATOM 0 HH21 ARG A 10 48.567 17.826 -5.628 1.00 0.00 H new ATOM 0 HH22 ARG A 10 47.555 19.257 -5.406 1.00 0.00 H new ATOM 161 N HIS A 11 51.166 12.822 -0.873 1.00 0.00 N ATOM 162 CA HIS A 11 50.879 11.589 -1.603 1.00 0.00 C ATOM 163 C HIS A 11 51.602 10.428 -0.982 1.00 0.00 C ATOM 164 O HIS A 11 52.696 10.580 -0.444 1.00 0.00 O ATOM 165 CB HIS A 11 51.250 11.727 -3.083 1.00 0.00 C ATOM 166 CG HIS A 11 50.296 12.676 -3.755 1.00 0.00 C ATOM 167 ND1 HIS A 11 48.920 12.527 -3.666 1.00 0.00 N ATOM 168 CD2 HIS A 11 50.502 13.790 -4.531 1.00 0.00 C ATOM 169 CE1 HIS A 11 48.358 13.527 -4.369 1.00 0.00 C ATOM 170 NE2 HIS A 11 49.277 14.326 -4.917 1.00 0.00 N ATOM 0 H HIS A 11 52.047 12.816 -0.359 1.00 0.00 H new ATOM 0 HA HIS A 11 49.807 11.402 -1.541 1.00 0.00 H new ATOM 0 HB2 HIS A 11 52.272 12.093 -3.180 1.00 0.00 H new ATOM 0 HB3 HIS A 11 51.213 10.753 -3.570 1.00 0.00 H new ATOM 0 HD2 HIS A 11 51.468 14.190 -4.801 1.00 0.00 H new ATOM 0 HE1 HIS A 11 47.293 13.667 -4.477 1.00 0.00 H new ATOM 0 HE2 HIS A 11 49.116 15.151 -5.494 1.00 0.00 H new ATOM 178 N ALA A 12 50.917 9.282 -1.046 1.00 0.00 N ATOM 179 CA ALA A 12 51.368 8.010 -0.479 1.00 0.00 C ATOM 180 C ALA A 12 51.280 8.065 1.015 1.00 0.00 C ATOM 181 O ALA A 12 50.823 7.131 1.667 1.00 0.00 O ATOM 182 CB ALA A 12 52.727 7.809 -0.770 1.00 0.00 C ATOM 0 H ALA A 12 50.009 9.213 -1.506 1.00 0.00 H new ATOM 0 HA ALA A 12 50.745 7.219 -0.897 1.00 0.00 H new ATOM 0 HB1 ALA A 12 53.054 6.860 -0.344 1.00 0.00 H new ATOM 0 HB2 ALA A 12 52.869 7.790 -1.851 1.00 0.00 H new ATOM 0 HB3 ALA A 12 53.315 8.621 -0.341 1.00 0.00 H new ATOM 188 N ALA A 13 51.492 9.293 1.530 1.00 0.00 N ATOM 189 CA ALA A 13 51.112 9.497 2.875 1.00 0.00 C ATOM 190 C ALA A 13 49.624 9.230 2.647 1.00 0.00 C ATOM 191 O ALA A 13 48.773 9.258 3.536 1.00 0.00 O ATOM 192 CB ALA A 13 51.378 10.925 3.337 1.00 0.00 C ATOM 0 H ALA A 13 51.900 10.091 1.044 1.00 0.00 H new ATOM 0 HA ALA A 13 51.619 8.906 3.638 1.00 0.00 H new ATOM 0 HB1 ALA A 13 51.070 11.034 4.377 1.00 0.00 H new ATOM 0 HB2 ALA A 13 52.442 11.144 3.249 1.00 0.00 H new ATOM 0 HB3 ALA A 13 50.812 11.620 2.716 1.00 0.00 H new ATOM 198 N LYS A 14 49.413 8.891 1.313 1.00 0.00 N ATOM 199 CA LYS A 14 48.116 8.512 0.756 1.00 0.00 C ATOM 200 C LYS A 14 48.111 7.075 0.264 1.00 0.00 C ATOM 201 O LYS A 14 49.048 6.337 0.478 1.00 0.00 O ATOM 202 CB LYS A 14 47.920 9.374 -0.472 1.00 0.00 C ATOM 203 CG LYS A 14 46.449 9.391 -0.978 1.00 0.00 C ATOM 204 CD LYS A 14 46.084 10.785 -1.508 1.00 0.00 C ATOM 205 CE LYS A 14 44.697 10.738 -2.153 1.00 0.00 C ATOM 206 NZ LYS A 14 44.339 12.094 -2.659 1.00 0.00 N ATOM 0 H LYS A 14 50.164 8.884 0.622 1.00 0.00 H new ATOM 0 HA LYS A 14 47.350 8.631 1.522 1.00 0.00 H new ATOM 0 HB2 LYS A 14 48.232 10.394 -0.246 1.00 0.00 H new ATOM 0 HB3 LYS A 14 48.568 9.012 -1.270 1.00 0.00 H new ATOM 0 HG2 LYS A 14 46.320 8.649 -1.766 1.00 0.00 H new ATOM 0 HG3 LYS A 14 45.775 9.115 -0.167 1.00 0.00 H new ATOM 0 HD2 LYS A 14 46.094 11.510 -0.694 1.00 0.00 H new ATOM 0 HD3 LYS A 14 46.825 11.114 -2.237 1.00 0.00 H new ATOM 0 HE2 LYS A 14 44.689 10.019 -2.972 1.00 0.00 H new ATOM 0 HE3 LYS A 14 43.957 10.402 -1.426 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 43.397 12.063 -3.098 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 44.331 12.769 -1.868 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 45.040 12.397 -3.365 1.00 0.00 H new ATOM 220 N HIS A 15 47.034 6.728 -0.450 1.00 0.00 N ATOM 221 CA HIS A 15 46.857 5.403 -1.053 1.00 0.00 C ATOM 222 C HIS A 15 47.461 4.309 -0.195 1.00 0.00 C ATOM 223 O HIS A 15 47.722 3.209 -0.675 1.00 0.00 O ATOM 224 CB HIS A 15 47.507 5.376 -2.439 1.00 0.00 C ATOM 225 CG HIS A 15 47.158 4.089 -3.135 1.00 0.00 C ATOM 226 ND1 HIS A 15 45.938 3.895 -3.764 1.00 0.00 N ATOM 227 CD2 HIS A 15 47.859 2.921 -3.310 1.00 0.00 C ATOM 228 CE1 HIS A 15 45.942 2.655 -4.284 1.00 0.00 C ATOM 229 NE2 HIS A 15 47.089 2.018 -4.036 1.00 0.00 N ATOM 0 H HIS A 15 46.256 7.363 -0.627 1.00 0.00 H new ATOM 0 HA HIS A 15 45.786 5.217 -1.135 1.00 0.00 H new ATOM 0 HB2 HIS A 15 47.163 6.225 -3.030 1.00 0.00 H new ATOM 0 HB3 HIS A 15 48.589 5.469 -2.346 1.00 0.00 H new ATOM 0 HD2 HIS A 15 48.856 2.732 -2.940 1.00 0.00 H new ATOM 0 HE1 HIS A 15 45.118 2.226 -4.835 1.00 0.00 H new ATOM 0 HE2 HIS A 15 47.346 1.072 -4.318 1.00 0.00 H new ATOM 237 N ILE A 16 47.669 4.627 1.073 1.00 0.00 N ATOM 238 CA ILE A 16 48.235 3.701 2.013 1.00 0.00 C ATOM 239 C ILE A 16 48.461 4.389 3.306 1.00 0.00 C ATOM 240 O ILE A 16 48.053 3.929 4.373 1.00 0.00 O ATOM 241 CB ILE A 16 49.538 3.015 1.486 1.00 0.00 C ATOM 242 CG1 ILE A 16 50.296 2.322 2.656 1.00 0.00 C ATOM 243 CG2 ILE A 16 50.477 4.053 0.805 1.00 0.00 C ATOM 244 CD1 ILE A 16 51.110 1.122 2.143 1.00 0.00 C ATOM 0 H ILE A 16 47.446 5.540 1.470 1.00 0.00 H new ATOM 0 HA ILE A 16 47.520 2.891 2.157 1.00 0.00 H new ATOM 0 HB ILE A 16 49.247 2.267 0.749 1.00 0.00 H new ATOM 0 HG12 ILE A 16 50.960 3.038 3.140 1.00 0.00 H new ATOM 0 HG13 ILE A 16 49.583 1.988 3.410 1.00 0.00 H new ATOM 0 HG21 ILE A 16 51.376 3.551 0.447 1.00 0.00 H new ATOM 0 HG22 ILE A 16 49.960 4.514 -0.036 1.00 0.00 H new ATOM 0 HG23 ILE A 16 50.754 4.822 1.527 1.00 0.00 H new ATOM 0 HD11 ILE A 16 51.632 0.653 2.977 1.00 0.00 H new ATOM 0 HD12 ILE A 16 50.439 0.398 1.681 1.00 0.00 H new ATOM 0 HD13 ILE A 16 51.837 1.464 1.407 1.00 0.00 H new ATOM 256 N GLY A 17 49.008 5.531 3.177 1.00 0.00 N ATOM 257 CA GLY A 17 49.188 6.375 4.314 1.00 0.00 C ATOM 258 C GLY A 17 47.820 6.916 4.634 1.00 0.00 C ATOM 259 O GLY A 17 47.573 7.447 5.716 1.00 0.00 O ATOM 0 H GLY A 17 49.345 5.916 2.295 1.00 0.00 H new ATOM 0 HA2 GLY A 17 49.596 5.817 5.156 1.00 0.00 H new ATOM 0 HA3 GLY A 17 49.888 7.182 4.097 1.00 0.00 H new ATOM 263 N HIS A 18 46.901 6.734 3.655 1.00 0.00 N ATOM 264 CA HIS A 18 45.513 7.167 3.826 1.00 0.00 C ATOM 265 C HIS A 18 44.679 6.022 4.410 1.00 0.00 C ATOM 266 O HIS A 18 43.871 6.245 5.311 1.00 0.00 O ATOM 267 CB HIS A 18 44.910 7.620 2.464 1.00 0.00 C ATOM 268 CG HIS A 18 44.921 9.129 2.350 1.00 0.00 C ATOM 269 ND1 HIS A 18 45.875 9.910 2.983 1.00 0.00 N ATOM 270 CD2 HIS A 18 44.100 10.005 1.683 1.00 0.00 C ATOM 271 CE1 HIS A 18 45.607 11.195 2.686 1.00 0.00 C ATOM 272 NE2 HIS A 18 44.536 11.309 1.898 1.00 0.00 N ATOM 0 H HIS A 18 47.101 6.296 2.756 1.00 0.00 H new ATOM 0 HA HIS A 18 45.494 8.013 4.513 1.00 0.00 H new ATOM 0 HB2 HIS A 18 45.482 7.184 1.645 1.00 0.00 H new ATOM 0 HB3 HIS A 18 43.889 7.251 2.372 1.00 0.00 H new ATOM 0 HD1 HIS A 18 46.640 9.573 3.567 1.00 0.00 H new ATOM 0 HD2 HIS A 18 43.247 9.725 1.083 1.00 0.00 H new ATOM 0 HE1 HIS A 18 46.188 12.033 3.042 1.00 0.00 H new ATOM 280 N ALA A 19 44.863 4.798 3.894 1.00 0.00 N ATOM 281 CA ALA A 19 44.076 3.670 4.404 1.00 0.00 C ATOM 282 C ALA A 19 44.561 2.333 3.855 1.00 0.00 C ATOM 283 O ALA A 19 43.746 1.488 3.486 1.00 0.00 O ATOM 284 CB ALA A 19 42.619 3.851 4.006 1.00 0.00 C ATOM 0 H ALA A 19 45.524 4.569 3.152 1.00 0.00 H new ATOM 0 HA ALA A 19 44.191 3.658 5.488 1.00 0.00 H new ATOM 0 HB1 ALA A 19 42.032 3.014 4.384 1.00 0.00 H new ATOM 0 HB2 ALA A 19 42.239 4.781 4.429 1.00 0.00 H new ATOM 0 HB3 ALA A 19 42.541 3.888 2.919 1.00 0.00 H new ATOM 290 N ALA A 20 45.867 2.142 3.785 1.00 0.00 N ATOM 291 CA ALA A 20 46.409 0.893 3.259 1.00 0.00 C ATOM 292 C ALA A 20 46.103 0.762 1.762 1.00 0.00 C ATOM 293 O ALA A 20 46.727 -0.041 1.068 1.00 0.00 O ATOM 294 CB ALA A 20 45.834 -0.296 4.031 1.00 0.00 C ATOM 0 H ALA A 20 46.567 2.823 4.080 1.00 0.00 H new ATOM 0 HA ALA A 20 47.492 0.901 3.386 1.00 0.00 H new ATOM 0 HB1 ALA A 20 46.245 -1.223 3.631 1.00 0.00 H new ATOM 0 HB2 ALA A 20 46.098 -0.208 5.085 1.00 0.00 H new ATOM 0 HB3 ALA A 20 44.749 -0.306 3.928 1.00 0.00 H new ATOM 300 N VAL A 21 45.142 1.555 1.266 1.00 0.00 N ATOM 301 CA VAL A 21 44.771 1.512 -0.151 1.00 0.00 C ATOM 302 C VAL A 21 44.318 2.891 -0.624 1.00 0.00 C ATOM 303 O VAL A 21 44.560 3.265 -1.769 1.00 0.00 O ATOM 304 CB VAL A 21 43.622 0.514 -0.392 1.00 0.00 C ATOM 305 CG1 VAL A 21 43.433 0.304 -1.897 1.00 0.00 C ATOM 306 CG2 VAL A 21 43.958 -0.826 0.268 1.00 0.00 C ATOM 0 H VAL A 21 44.613 2.227 1.822 1.00 0.00 H new ATOM 0 HA VAL A 21 45.651 1.194 -0.710 1.00 0.00 H new ATOM 0 HB VAL A 21 42.704 0.912 0.039 1.00 0.00 H new ATOM 0 HG11 VAL A 21 42.620 -0.402 -2.067 1.00 0.00 H new ATOM 0 HG12 VAL A 21 43.191 1.256 -2.370 1.00 0.00 H new ATOM 0 HG13 VAL A 21 44.353 -0.092 -2.328 1.00 0.00 H new ATOM 0 HG21 VAL A 21 43.144 -1.530 0.096 1.00 0.00 H new ATOM 0 HG22 VAL A 21 44.878 -1.223 -0.162 1.00 0.00 H new ATOM 0 HG23 VAL A 21 44.092 -0.680 1.340 1.00 0.00 H new ATOM 316 N ASN A 22 43.660 3.631 0.279 1.00 0.00 N ATOM 317 CA ASN A 22 43.148 4.983 -0.002 1.00 0.00 C ATOM 318 C ASN A 22 41.961 5.268 0.923 1.00 0.00 C ATOM 319 O ASN A 22 41.855 6.351 1.499 1.00 0.00 O ATOM 320 CB ASN A 22 42.721 5.131 -1.486 1.00 0.00 C ATOM 321 CG ASN A 22 41.739 6.301 -1.666 1.00 0.00 C ATOM 322 OD1 ASN A 22 40.638 6.116 -2.142 1.00 0.00 O ATOM 323 ND2 ASN A 22 42.099 7.501 -1.300 1.00 0.00 N ATOM 0 H ASN A 22 43.466 3.310 1.228 1.00 0.00 H new ATOM 0 HA ASN A 22 43.944 5.704 0.181 1.00 0.00 H new ATOM 0 HB2 ASN A 22 43.602 5.293 -2.107 1.00 0.00 H new ATOM 0 HB3 ASN A 22 42.256 4.206 -1.828 1.00 0.00 H new ATOM 0 HD21 ASN A 22 41.455 8.284 -1.414 1.00 0.00 H new ATOM 0 HD22 ASN A 22 43.024 7.656 -0.900 1.00 0.00 H new ATOM 330 N HIS A 23 41.073 4.286 1.054 1.00 0.00 N ATOM 331 CA HIS A 23 39.898 4.437 1.905 1.00 0.00 C ATOM 332 C HIS A 23 39.205 3.093 2.099 1.00 0.00 C ATOM 333 O HIS A 23 38.661 2.523 1.154 1.00 0.00 O ATOM 334 CB HIS A 23 38.923 5.431 1.273 1.00 0.00 C ATOM 335 CG HIS A 23 37.791 5.699 2.226 1.00 0.00 C ATOM 336 ND1 HIS A 23 37.768 5.184 3.512 1.00 0.00 N ATOM 337 CD2 HIS A 23 36.634 6.427 2.094 1.00 0.00 C ATOM 338 CE1 HIS A 23 36.633 5.605 4.098 1.00 0.00 C ATOM 339 NE2 HIS A 23 35.905 6.366 3.278 1.00 0.00 N ATOM 0 H HIS A 23 41.144 3.383 0.585 1.00 0.00 H new ATOM 0 HA HIS A 23 40.218 4.812 2.877 1.00 0.00 H new ATOM 0 HB2 HIS A 23 39.439 6.361 1.034 1.00 0.00 H new ATOM 0 HB3 HIS A 23 38.536 5.031 0.336 1.00 0.00 H new ATOM 0 HD2 HIS A 23 36.335 6.965 1.206 1.00 0.00 H new ATOM 0 HE1 HIS A 23 36.346 5.357 5.109 1.00 0.00 H new ATOM 0 HE2 HIS A 23 35.007 6.808 3.476 1.00 0.00 H new ATOM 347 N TYR A 24 39.228 2.592 3.330 1.00 0.00 N ATOM 348 CA TYR A 24 38.595 1.314 3.633 1.00 0.00 C ATOM 349 C TYR A 24 37.124 1.342 3.237 1.00 0.00 C ATOM 350 O TYR A 24 36.440 0.319 3.277 1.00 0.00 O ATOM 351 CB TYR A 24 38.721 1.008 5.127 1.00 0.00 C ATOM 352 CG TYR A 24 38.124 2.142 5.927 1.00 0.00 C ATOM 353 CD1 TYR A 24 38.915 3.263 6.259 1.00 0.00 C ATOM 354 CD2 TYR A 24 36.775 2.081 6.342 1.00 0.00 C ATOM 355 CE1 TYR A 24 38.359 4.324 7.008 1.00 0.00 C ATOM 356 CE2 TYR A 24 36.219 3.142 7.090 1.00 0.00 C ATOM 357 CZ TYR A 24 37.010 4.262 7.423 1.00 0.00 C ATOM 358 OH TYR A 24 36.472 5.292 8.169 1.00 0.00 O ATOM 0 H TYR A 24 39.674 3.047 4.127 1.00 0.00 H new ATOM 0 HA TYR A 24 39.099 0.534 3.062 1.00 0.00 H new ATOM 0 HB2 TYR A 24 38.209 0.075 5.362 1.00 0.00 H new ATOM 0 HB3 TYR A 24 39.769 0.873 5.394 1.00 0.00 H new ATOM 0 HD1 TYR A 24 39.946 3.310 5.940 1.00 0.00 H new ATOM 0 HD2 TYR A 24 36.169 1.224 6.087 1.00 0.00 H new ATOM 0 HE1 TYR A 24 38.964 5.181 7.263 1.00 0.00 H new ATOM 0 HE2 TYR A 24 35.188 3.096 7.407 1.00 0.00 H new ATOM 0 HH TYR A 24 35.534 5.094 8.371 1.00 0.00 H new ATOM 368 N LEU A 25 36.643 2.520 2.852 1.00 0.00 N ATOM 369 CA LEU A 25 35.249 2.672 2.448 1.00 0.00 C ATOM 370 C LEU A 25 35.046 4.005 1.732 1.00 0.00 C ATOM 371 O LEU A 25 35.626 4.246 0.673 1.00 0.00 O ATOM 372 CB LEU A 25 34.338 2.603 3.684 1.00 0.00 C ATOM 373 CG LEU A 25 32.853 2.462 3.260 1.00 0.00 C ATOM 374 CD1 LEU A 25 32.508 0.993 2.965 1.00 0.00 C ATOM 375 CD2 LEU A 25 31.945 2.962 4.390 1.00 0.00 C ATOM 0 H LEU A 25 37.193 3.378 2.811 1.00 0.00 H new ATOM 0 HA LEU A 25 34.992 1.863 1.764 1.00 0.00 H new ATOM 0 HB2 LEU A 25 34.626 1.757 4.308 1.00 0.00 H new ATOM 0 HB3 LEU A 25 34.466 3.502 4.287 1.00 0.00 H new ATOM 0 HG LEU A 25 32.698 3.055 2.359 1.00 0.00 H new ATOM 0 HD11 LEU A 25 31.462 0.917 2.669 1.00 0.00 H new ATOM 0 HD12 LEU A 25 33.141 0.626 2.157 1.00 0.00 H new ATOM 0 HD13 LEU A 25 32.677 0.393 3.859 1.00 0.00 H new ATOM 0 HD21 LEU A 25 30.902 2.862 4.090 1.00 0.00 H new ATOM 0 HD22 LEU A 25 32.122 2.370 5.288 1.00 0.00 H new ATOM 0 HD23 LEU A 25 32.164 4.010 4.596 1.00 0.00 H new