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= -3.23! C(o=-3.2!,f=-6!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.374 X(o=-0.37,f=-0.069) USER MOD Single : A 18 HIS : no HE2:sc= -1.61 K(o=-1.6,f=-3) USER MOD Single : A 22 ASN : amide:sc= -3.52! C(o=-3.5!,f=-3.3!) USER MOD Single : A 23 HIS : no HD1:sc= -2.64! C(o=-2.6!,f=-3.6!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 137 N ARG A 10 52.199 14.738 -1.075 1.00 0.00 N ATOM 138 CA ARG A 10 50.821 14.328 -0.825 1.00 0.00 C ATOM 139 C ARG A 10 50.497 13.035 -1.567 1.00 0.00 C ATOM 140 O ARG A 10 49.442 12.915 -2.191 1.00 0.00 O ATOM 141 CB ARG A 10 49.850 15.440 -1.260 1.00 0.00 C ATOM 142 CG ARG A 10 49.884 16.596 -0.248 1.00 0.00 C ATOM 143 CD ARG A 10 51.284 17.227 -0.205 1.00 0.00 C ATOM 144 NE ARG A 10 51.184 18.602 0.359 1.00 0.00 N ATOM 145 CZ ARG A 10 52.247 19.354 0.437 1.00 0.00 C ATOM 146 NH1 ARG A 10 52.980 19.560 -0.623 1.00 0.00 N ATOM 147 NH2 ARG A 10 52.579 19.899 1.576 1.00 0.00 N ATOM 0 HA ARG A 10 50.706 14.151 0.244 1.00 0.00 H new ATOM 0 HB2 ARG A 10 50.123 15.805 -2.250 1.00 0.00 H new ATOM 0 HB3 ARG A 10 48.838 15.041 -1.335 1.00 0.00 H new ATOM 0 HG2 ARG A 10 49.146 17.350 -0.522 1.00 0.00 H new ATOM 0 HG3 ARG A 10 49.612 16.230 0.742 1.00 0.00 H new ATOM 0 HD2 ARG A 10 51.952 16.618 0.405 1.00 0.00 H new ATOM 0 HD3 ARG A 10 51.711 17.262 -1.207 1.00 0.00 H new ATOM 0 HE ARG A 10 50.284 18.956 0.684 1.00 0.00 H new ATOM 0 HH11 ARG A 10 52.722 19.133 -1.513 1.00 0.00 H new ATOM 0 HH12 ARG A 10 53.811 20.148 -0.562 1.00 0.00 H new ATOM 0 HH21 ARG A 10 52.007 19.737 2.405 1.00 0.00 H new ATOM 0 HH22 ARG A 10 53.410 20.487 1.637 1.00 0.00 H new ATOM 161 N HIS A 11 51.399 12.061 -1.478 1.00 0.00 N ATOM 162 CA HIS A 11 51.187 10.768 -2.129 1.00 0.00 C ATOM 163 C HIS A 11 51.939 9.693 -1.393 1.00 0.00 C ATOM 164 O HIS A 11 53.132 9.490 -1.606 1.00 0.00 O ATOM 165 CB HIS A 11 51.615 10.817 -3.597 1.00 0.00 C ATOM 166 CG HIS A 11 50.722 11.763 -4.350 1.00 0.00 C ATOM 167 ND1 HIS A 11 49.341 11.642 -4.340 1.00 0.00 N ATOM 168 CD2 HIS A 11 50.997 12.850 -5.142 1.00 0.00 C ATOM 169 CE1 HIS A 11 48.841 12.630 -5.105 1.00 0.00 C ATOM 170 NE2 HIS A 11 49.809 13.397 -5.618 1.00 0.00 N ATOM 0 H HIS A 11 52.278 12.139 -0.966 1.00 0.00 H new ATOM 0 HA HIS A 11 50.122 10.536 -2.100 1.00 0.00 H new ATOM 0 HB2 HIS A 11 52.653 11.142 -3.673 1.00 0.00 H new ATOM 0 HB3 HIS A 11 51.560 9.821 -4.036 1.00 0.00 H new ATOM 0 HD2 HIS A 11 51.986 13.224 -5.362 1.00 0.00 H new ATOM 0 HE1 HIS A 11 47.787 12.785 -5.283 1.00 0.00 H new ATOM 0 HE2 HIS A 11 49.700 14.208 -6.227 1.00 0.00 H new ATOM 178 N ALA A 12 51.185 9.053 -0.494 1.00 0.00 N ATOM 179 CA ALA A 12 51.634 7.982 0.413 1.00 0.00 C ATOM 180 C ALA A 12 51.120 8.370 1.759 1.00 0.00 C ATOM 181 O ALA A 12 50.564 7.577 2.510 1.00 0.00 O ATOM 182 CB ALA A 12 53.043 7.978 0.530 1.00 0.00 C ATOM 0 H ALA A 12 50.197 9.275 -0.370 1.00 0.00 H new ATOM 0 HA ALA A 12 51.292 7.013 0.049 1.00 0.00 H new ATOM 0 HB1 ALA A 12 53.350 7.179 1.205 1.00 0.00 H new ATOM 0 HB2 ALA A 12 53.489 7.816 -0.451 1.00 0.00 H new ATOM 0 HB3 ALA A 12 53.378 8.936 0.927 1.00 0.00 H new ATOM 188 N ALA A 13 51.057 9.711 1.901 1.00 0.00 N ATOM 189 CA ALA A 13 50.271 10.210 2.964 1.00 0.00 C ATOM 190 C ALA A 13 48.950 9.643 2.439 1.00 0.00 C ATOM 191 O ALA A 13 47.874 9.740 3.029 1.00 0.00 O ATOM 192 CB ALA A 13 50.269 11.733 3.013 1.00 0.00 C ATOM 0 H ALA A 13 51.523 10.403 1.314 1.00 0.00 H new ATOM 0 HA ALA A 13 50.566 9.946 3.980 1.00 0.00 H new ATOM 0 HB1 ALA A 13 49.652 12.069 3.846 1.00 0.00 H new ATOM 0 HB2 ALA A 13 51.289 12.094 3.148 1.00 0.00 H new ATOM 0 HB3 ALA A 13 49.865 12.127 2.080 1.00 0.00 H new ATOM 198 N LYS A 14 49.179 8.956 1.249 1.00 0.00 N ATOM 199 CA LYS A 14 48.155 8.231 0.503 1.00 0.00 C ATOM 200 C LYS A 14 48.448 6.739 0.453 1.00 0.00 C ATOM 201 O LYS A 14 49.329 6.251 1.129 1.00 0.00 O ATOM 202 CB LYS A 14 48.253 8.730 -0.922 1.00 0.00 C ATOM 203 CG LYS A 14 47.019 8.349 -1.789 1.00 0.00 C ATOM 204 CD LYS A 14 46.661 9.497 -2.745 1.00 0.00 C ATOM 205 CE LYS A 14 45.475 9.083 -3.620 1.00 0.00 C ATOM 206 NZ LYS A 14 45.306 10.071 -4.723 1.00 0.00 N ATOM 0 H LYS A 14 50.099 8.913 0.810 1.00 0.00 H new ATOM 0 HA LYS A 14 47.184 8.387 0.973 1.00 0.00 H new ATOM 0 HB2 LYS A 14 48.363 9.814 -0.914 1.00 0.00 H new ATOM 0 HB3 LYS A 14 49.153 8.322 -1.382 1.00 0.00 H new ATOM 0 HG2 LYS A 14 47.233 7.445 -2.360 1.00 0.00 H new ATOM 0 HG3 LYS A 14 46.169 8.125 -1.145 1.00 0.00 H new ATOM 0 HD2 LYS A 14 46.412 10.393 -2.177 1.00 0.00 H new ATOM 0 HD3 LYS A 14 47.519 9.744 -3.370 1.00 0.00 H new ATOM 0 HE2 LYS A 14 45.642 8.087 -4.031 1.00 0.00 H new ATOM 0 HE3 LYS A 14 44.566 9.032 -3.020 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 44.501 9.792 -5.319 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 45.129 11.013 -4.321 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 46.171 10.098 -5.300 1.00 0.00 H new ATOM 220 N HIS A 15 47.697 6.045 -0.410 1.00 0.00 N ATOM 221 CA HIS A 15 47.847 4.604 -0.636 1.00 0.00 C ATOM 222 C HIS A 15 48.253 3.873 0.631 1.00 0.00 C ATOM 223 O HIS A 15 48.762 2.757 0.569 1.00 0.00 O ATOM 224 CB HIS A 15 48.895 4.358 -1.724 1.00 0.00 C ATOM 225 CG HIS A 15 48.387 4.884 -3.039 1.00 0.00 C ATOM 226 ND1 HIS A 15 47.275 4.347 -3.668 1.00 0.00 N ATOM 227 CD2 HIS A 15 48.826 5.897 -3.854 1.00 0.00 C ATOM 228 CE1 HIS A 15 47.083 5.033 -4.810 1.00 0.00 C ATOM 229 NE2 HIS A 15 48.001 5.990 -4.972 1.00 0.00 N ATOM 0 H HIS A 15 46.963 6.471 -0.975 1.00 0.00 H new ATOM 0 HA HIS A 15 46.879 4.216 -0.953 1.00 0.00 H new ATOM 0 HB2 HIS A 15 49.831 4.851 -1.460 1.00 0.00 H new ATOM 0 HB3 HIS A 15 49.108 3.292 -1.804 1.00 0.00 H new ATOM 0 HD2 HIS A 15 49.681 6.527 -3.658 1.00 0.00 H new ATOM 0 HE1 HIS A 15 46.285 4.834 -5.510 1.00 0.00 H new ATOM 0 HE2 HIS A 15 48.081 6.647 -5.748 1.00 0.00 H new ATOM 237 N ILE A 16 48.014 4.516 1.764 1.00 0.00 N ATOM 238 CA ILE A 16 48.337 3.960 3.051 1.00 0.00 C ATOM 239 C ILE A 16 48.090 4.973 4.107 1.00 0.00 C ATOM 240 O ILE A 16 47.451 4.712 5.128 1.00 0.00 O ATOM 241 CB ILE A 16 49.788 3.393 3.123 1.00 0.00 C ATOM 242 CG1 ILE A 16 50.176 3.114 4.604 1.00 0.00 C ATOM 243 CG2 ILE A 16 50.796 4.394 2.493 1.00 0.00 C ATOM 244 CD1 ILE A 16 51.277 2.042 4.693 1.00 0.00 C ATOM 0 H ILE A 16 47.588 5.442 1.807 1.00 0.00 H new ATOM 0 HA ILE A 16 47.683 3.104 3.217 1.00 0.00 H new ATOM 0 HB ILE A 16 49.825 2.460 2.560 1.00 0.00 H new ATOM 0 HG12 ILE A 16 50.522 4.035 5.073 1.00 0.00 H new ATOM 0 HG13 ILE A 16 49.297 2.785 5.158 1.00 0.00 H new ATOM 0 HG21 ILE A 16 51.803 3.982 2.552 1.00 0.00 H new ATOM 0 HG22 ILE A 16 50.535 4.565 1.449 1.00 0.00 H new ATOM 0 HG23 ILE A 16 50.758 5.339 3.036 1.00 0.00 H new ATOM 0 HD11 ILE A 16 51.530 1.866 5.739 1.00 0.00 H new ATOM 0 HD12 ILE A 16 50.919 1.115 4.245 1.00 0.00 H new ATOM 0 HD13 ILE A 16 52.163 2.385 4.159 1.00 0.00 H new ATOM 256 N GLY A 17 48.504 6.138 3.800 1.00 0.00 N ATOM 257 CA GLY A 17 48.243 7.250 4.657 1.00 0.00 C ATOM 258 C GLY A 17 46.797 7.606 4.429 1.00 0.00 C ATOM 259 O GLY A 17 46.183 8.336 5.205 1.00 0.00 O ATOM 0 H GLY A 17 49.031 6.360 2.956 1.00 0.00 H new ATOM 0 HA2 GLY A 17 48.423 6.992 5.700 1.00 0.00 H new ATOM 0 HA3 GLY A 17 48.896 8.090 4.419 1.00 0.00 H new ATOM 263 N HIS A 18 46.240 7.026 3.339 1.00 0.00 N ATOM 264 CA HIS A 18 44.828 7.235 3.003 1.00 0.00 C ATOM 265 C HIS A 18 43.991 6.100 3.601 1.00 0.00 C ATOM 266 O HIS A 18 42.937 6.350 4.183 1.00 0.00 O ATOM 267 CB HIS A 18 44.636 7.287 1.463 1.00 0.00 C ATOM 268 CG HIS A 18 44.597 8.719 0.978 1.00 0.00 C ATOM 269 ND1 HIS A 18 45.239 9.745 1.654 1.00 0.00 N ATOM 270 CD2 HIS A 18 43.998 9.303 -0.111 1.00 0.00 C ATOM 271 CE1 HIS A 18 45.014 10.882 0.971 1.00 0.00 C ATOM 272 NE2 HIS A 18 44.262 10.670 -0.111 1.00 0.00 N ATOM 0 H HIS A 18 46.745 6.420 2.692 1.00 0.00 H new ATOM 0 HA HIS A 18 44.500 8.187 3.420 1.00 0.00 H new ATOM 0 HB2 HIS A 18 45.450 6.753 0.972 1.00 0.00 H new ATOM 0 HB3 HIS A 18 43.711 6.780 1.189 1.00 0.00 H new ATOM 0 HD1 HIS A 18 45.783 9.654 2.512 1.00 0.00 H new ATOM 0 HD2 HIS A 18 43.412 8.782 -0.854 1.00 0.00 H new ATOM 0 HE1 HIS A 18 45.396 11.849 1.263 1.00 0.00 H new ATOM 280 N ALA A 19 44.467 4.854 3.453 1.00 0.00 N ATOM 281 CA ALA A 19 43.743 3.692 3.986 1.00 0.00 C ATOM 282 C ALA A 19 44.293 2.401 3.376 1.00 0.00 C ATOM 283 O ALA A 19 43.687 1.338 3.513 1.00 0.00 O ATOM 284 CB ALA A 19 42.239 3.806 3.678 1.00 0.00 C ATOM 0 H ALA A 19 45.339 4.628 2.975 1.00 0.00 H new ATOM 0 HA ALA A 19 43.883 3.668 5.067 1.00 0.00 H new ATOM 0 HB1 ALA A 19 41.718 2.937 4.080 1.00 0.00 H new ATOM 0 HB2 ALA A 19 41.841 4.711 4.136 1.00 0.00 H new ATOM 0 HB3 ALA A 19 42.091 3.851 2.599 1.00 0.00 H new ATOM 290 N ALA A 20 45.423 2.499 2.685 1.00 0.00 N ATOM 291 CA ALA A 20 46.009 1.326 2.046 1.00 0.00 C ATOM 292 C ALA A 20 44.991 0.729 1.084 1.00 0.00 C ATOM 293 O ALA A 20 45.162 -0.376 0.571 1.00 0.00 O ATOM 294 CB ALA A 20 46.412 0.301 3.096 1.00 0.00 C ATOM 0 H ALA A 20 45.946 3.365 2.554 1.00 0.00 H new ATOM 0 HA ALA A 20 46.903 1.616 1.495 1.00 0.00 H new ATOM 0 HB1 ALA A 20 46.848 -0.570 2.606 1.00 0.00 H new ATOM 0 HB2 ALA A 20 47.145 0.742 3.772 1.00 0.00 H new ATOM 0 HB3 ALA A 20 45.532 -0.004 3.663 1.00 0.00 H new ATOM 300 N VAL A 21 43.924 1.490 0.861 1.00 0.00 N ATOM 301 CA VAL A 21 42.837 1.088 -0.024 1.00 0.00 C ATOM 302 C VAL A 21 42.266 2.329 -0.697 1.00 0.00 C ATOM 303 O VAL A 21 41.432 2.225 -1.592 1.00 0.00 O ATOM 304 CB VAL A 21 41.715 0.398 0.782 1.00 0.00 C ATOM 305 CG1 VAL A 21 40.506 0.102 -0.127 1.00 0.00 C ATOM 306 CG2 VAL A 21 42.252 -0.911 1.381 1.00 0.00 C ATOM 0 H VAL A 21 43.789 2.405 1.290 1.00 0.00 H new ATOM 0 HA VAL A 21 43.223 0.391 -0.768 1.00 0.00 H new ATOM 0 HB VAL A 21 41.391 1.061 1.584 1.00 0.00 H new ATOM 0 HG11 VAL A 21 39.723 -0.384 0.455 1.00 0.00 H new ATOM 0 HG12 VAL A 21 40.124 1.036 -0.540 1.00 0.00 H new ATOM 0 HG13 VAL A 21 40.814 -0.555 -0.940 1.00 0.00 H new ATOM 0 HG21 VAL A 21 41.463 -1.401 1.951 1.00 0.00 H new ATOM 0 HG22 VAL A 21 42.582 -1.570 0.578 1.00 0.00 H new ATOM 0 HG23 VAL A 21 43.092 -0.692 2.040 1.00 0.00 H new ATOM 316 N ASN A 22 42.739 3.494 -0.223 1.00 0.00 N ATOM 317 CA ASN A 22 42.321 4.820 -0.717 1.00 0.00 C ATOM 318 C ASN A 22 41.267 5.415 0.208 1.00 0.00 C ATOM 319 O ASN A 22 41.241 6.623 0.444 1.00 0.00 O ATOM 320 CB ASN A 22 41.766 4.778 -2.147 1.00 0.00 C ATOM 321 CG ASN A 22 42.708 3.976 -3.050 1.00 0.00 C ATOM 322 OD1 ASN A 22 43.909 4.152 -3.004 1.00 0.00 O ATOM 323 ND2 ASN A 22 42.209 3.096 -3.875 1.00 0.00 N ATOM 0 H ASN A 22 43.432 3.543 0.524 1.00 0.00 H new ATOM 0 HA ASN A 22 43.216 5.442 -0.729 1.00 0.00 H new ATOM 0 HB2 ASN A 22 40.774 4.325 -2.148 1.00 0.00 H new ATOM 0 HB3 ASN A 22 41.654 5.791 -2.533 1.00 0.00 H new ATOM 0 HD21 ASN A 22 42.828 2.557 -4.481 1.00 0.00 H new ATOM 0 HD22 ASN A 22 41.201 2.948 -3.914 1.00 0.00 H new ATOM 330 N HIS A 23 40.402 4.556 0.725 1.00 0.00 N ATOM 331 CA HIS A 23 39.342 4.998 1.627 1.00 0.00 C ATOM 332 C HIS A 23 38.598 3.798 2.206 1.00 0.00 C ATOM 333 O HIS A 23 37.756 3.196 1.539 1.00 0.00 O ATOM 334 CB HIS A 23 38.361 5.901 0.879 1.00 0.00 C ATOM 335 CG HIS A 23 37.920 5.223 -0.390 1.00 0.00 C ATOM 336 ND1 HIS A 23 38.624 5.346 -1.576 1.00 0.00 N ATOM 337 CD2 HIS A 23 36.847 4.412 -0.671 1.00 0.00 C ATOM 338 CE1 HIS A 23 37.973 4.627 -2.509 1.00 0.00 C ATOM 339 NE2 HIS A 23 36.883 4.038 -2.011 1.00 0.00 N ATOM 0 H HIS A 23 40.410 3.553 0.539 1.00 0.00 H new ATOM 0 HA HIS A 23 39.795 5.558 2.445 1.00 0.00 H new ATOM 0 HB2 HIS A 23 37.497 6.116 1.508 1.00 0.00 H new ATOM 0 HB3 HIS A 23 38.833 6.856 0.648 1.00 0.00 H new ATOM 0 HD2 HIS A 23 36.091 4.111 0.039 1.00 0.00 H new ATOM 0 HE1 HIS A 23 38.293 4.537 -3.536 1.00 0.00 H new ATOM 0 HE2 HIS A 23 36.220 3.442 -2.506 1.00 0.00 H new ATOM 347 N TYR A 24 38.914 3.458 3.452 1.00 0.00 N ATOM 348 CA TYR A 24 38.271 2.329 4.114 1.00 0.00 C ATOM 349 C TYR A 24 36.770 2.575 4.253 1.00 0.00 C ATOM 350 O TYR A 24 36.016 1.673 4.617 1.00 0.00 O ATOM 351 CB TYR A 24 38.891 2.115 5.497 1.00 0.00 C ATOM 352 CG TYR A 24 38.207 0.957 6.189 1.00 0.00 C ATOM 353 CD1 TYR A 24 38.663 -0.362 5.975 1.00 0.00 C ATOM 354 CD2 TYR A 24 37.111 1.195 7.048 1.00 0.00 C ATOM 355 CE1 TYR A 24 38.024 -1.443 6.621 1.00 0.00 C ATOM 356 CE2 TYR A 24 36.473 0.114 7.693 1.00 0.00 C ATOM 357 CZ TYR A 24 36.929 -1.205 7.480 1.00 0.00 C ATOM 358 OH TYR A 24 36.278 -2.265 8.076 1.00 0.00 O ATOM 0 H TYR A 24 39.607 3.945 4.020 1.00 0.00 H new ATOM 0 HA TYR A 24 38.424 1.436 3.507 1.00 0.00 H new ATOM 0 HB2 TYR A 24 39.958 1.915 5.401 1.00 0.00 H new ATOM 0 HB3 TYR A 24 38.789 3.020 6.096 1.00 0.00 H new ATOM 0 HD1 TYR A 24 39.500 -0.544 5.317 1.00 0.00 H new ATOM 0 HD2 TYR A 24 36.762 2.204 7.211 1.00 0.00 H new ATOM 0 HE1 TYR A 24 38.373 -2.452 6.458 1.00 0.00 H new ATOM 0 HE2 TYR A 24 35.635 0.296 8.350 1.00 0.00 H new ATOM 0 HH TYR A 24 35.549 -1.927 8.637 1.00 0.00 H new ATOM 368 N LEU A 25 36.345 3.801 3.964 1.00 0.00 N ATOM 369 CA LEU A 25 34.932 4.153 4.062 1.00 0.00 C ATOM 370 C LEU A 25 34.153 3.519 2.911 1.00 0.00 C ATOM 371 O LEU A 25 33.525 2.473 3.076 1.00 0.00 O ATOM 372 CB LEU A 25 34.770 5.684 4.025 1.00 0.00 C ATOM 373 CG LEU A 25 35.165 6.330 5.373 1.00 0.00 C ATOM 374 CD1 LEU A 25 34.074 6.105 6.440 1.00 0.00 C ATOM 375 CD2 LEU A 25 36.503 5.758 5.868 1.00 0.00 C ATOM 0 H LEU A 25 36.953 4.562 3.662 1.00 0.00 H new ATOM 0 HA LEU A 25 34.538 3.776 5.005 1.00 0.00 H new ATOM 0 HB2 LEU A 25 35.388 6.097 3.228 1.00 0.00 H new ATOM 0 HB3 LEU A 25 33.736 5.936 3.789 1.00 0.00 H new ATOM 0 HG LEU A 25 35.271 7.403 5.210 1.00 0.00 H new ATOM 0 HD11 LEU A 25 34.380 6.570 7.377 1.00 0.00 H new ATOM 0 HD12 LEU A 25 33.138 6.550 6.103 1.00 0.00 H new ATOM 0 HD13 LEU A 25 33.932 5.036 6.596 1.00 0.00 H new ATOM 0 HD21 LEU A 25 36.768 6.222 6.818 1.00 0.00 H new ATOM 0 HD22 LEU A 25 36.410 4.681 6.004 1.00 0.00 H new ATOM 0 HD23 LEU A 25 37.281 5.965 5.133 1.00 0.00 H new