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= -0.318 K(o=-0.32,f=-4.2!) USER MOD Single : A 14 LYS NZ :NH3+ 156:sc= -0.0502 (180deg=-0.451) USER MOD Single : A 15 HIS : no HD1:sc= -0.936 X(o=-0.94,f=-1.4) USER MOD Single : A 18 HIS : no HD1:sc= -1.63 X(o=-1.6,f=-1.9) USER MOD Single : A 22 ASN : amide:sc= -0.13 X(o=-0.13,f=-0.065) USER MOD Single : A 23 HIS : no HD1:sc= -3.55! C(o=-3.6!,f=-7.3!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 137 N ARG A 10 52.057 14.991 0.178 1.00 0.00 N ATOM 138 CA ARG A 10 50.602 15.088 0.036 1.00 0.00 C ATOM 139 C ARG A 10 50.057 13.909 -0.765 1.00 0.00 C ATOM 140 O ARG A 10 48.888 13.898 -1.149 1.00 0.00 O ATOM 141 CB ARG A 10 50.232 16.400 -0.663 1.00 0.00 C ATOM 142 CG ARG A 10 50.754 16.386 -2.106 1.00 0.00 C ATOM 143 CD ARG A 10 50.694 17.799 -2.694 1.00 0.00 C ATOM 144 NE ARG A 10 49.411 18.448 -2.302 1.00 0.00 N ATOM 145 CZ ARG A 10 49.072 19.592 -2.830 1.00 0.00 C ATOM 146 NH1 ARG A 10 48.206 19.630 -3.806 1.00 0.00 N ATOM 147 NH2 ARG A 10 49.598 20.699 -2.382 1.00 0.00 N ATOM 0 HA ARG A 10 50.158 15.068 1.031 1.00 0.00 H new ATOM 0 HB2 ARG A 10 49.150 16.532 -0.659 1.00 0.00 H new ATOM 0 HB3 ARG A 10 50.658 17.244 -0.121 1.00 0.00 H new ATOM 0 HG2 ARG A 10 51.779 16.017 -2.128 1.00 0.00 H new ATOM 0 HG3 ARG A 10 50.157 15.705 -2.712 1.00 0.00 H new ATOM 0 HD2 ARG A 10 51.537 18.390 -2.335 1.00 0.00 H new ATOM 0 HD3 ARG A 10 50.775 17.756 -3.780 1.00 0.00 H new ATOM 0 HE ARG A 10 48.798 17.998 -1.622 1.00 0.00 H new ATOM 0 HH11 ARG A 10 47.794 18.765 -4.156 1.00 0.00 H new ATOM 0 HH12 ARG A 10 47.941 20.525 -4.218 1.00 0.00 H new ATOM 0 HH21 ARG A 10 50.274 20.670 -1.619 1.00 0.00 H new ATOM 0 HH22 ARG A 10 49.333 21.593 -2.795 1.00 0.00 H new ATOM 161 N HIS A 11 50.909 12.914 -1.009 1.00 0.00 N ATOM 162 CA HIS A 11 50.496 11.726 -1.761 1.00 0.00 C ATOM 163 C HIS A 11 51.259 10.516 -1.308 1.00 0.00 C ATOM 164 O HIS A 11 52.428 10.608 -0.939 1.00 0.00 O ATOM 165 CB HIS A 11 50.685 11.943 -3.263 1.00 0.00 C ATOM 166 CG HIS A 11 50.194 10.734 -4.011 1.00 0.00 C ATOM 167 ND1 HIS A 11 49.074 10.022 -3.611 1.00 0.00 N ATOM 168 CD2 HIS A 11 50.659 10.100 -5.137 1.00 0.00 C ATOM 169 CE1 HIS A 11 48.904 9.010 -4.482 1.00 0.00 C ATOM 170 NE2 HIS A 11 49.844 9.012 -5.432 1.00 0.00 N ATOM 0 H HIS A 11 51.881 12.904 -0.701 1.00 0.00 H new ATOM 0 HA HIS A 11 49.437 11.557 -1.567 1.00 0.00 H new ATOM 0 HB2 HIS A 11 50.138 12.829 -3.585 1.00 0.00 H new ATOM 0 HB3 HIS A 11 51.737 12.119 -3.486 1.00 0.00 H new ATOM 0 HD2 HIS A 11 51.526 10.400 -5.707 1.00 0.00 H new ATOM 0 HE1 HIS A 11 48.106 8.285 -4.421 1.00 0.00 H new ATOM 0 HE2 HIS A 11 49.943 8.356 -6.207 1.00 0.00 H new ATOM 178 N ALA A 12 50.532 9.392 -1.318 1.00 0.00 N ATOM 179 CA ALA A 12 51.025 8.084 -0.885 1.00 0.00 C ATOM 180 C ALA A 12 51.205 8.075 0.603 1.00 0.00 C ATOM 181 O ALA A 12 50.857 7.117 1.286 1.00 0.00 O ATOM 182 CB ALA A 12 52.297 7.848 -1.430 1.00 0.00 C ATOM 0 H ALA A 12 49.563 9.369 -1.635 1.00 0.00 H new ATOM 0 HA ALA A 12 50.305 7.332 -1.207 1.00 0.00 H new ATOM 0 HB1 ALA A 12 52.658 6.873 -1.103 1.00 0.00 H new ATOM 0 HB2 ALA A 12 52.236 7.866 -2.518 1.00 0.00 H new ATOM 0 HB3 ALA A 12 52.987 8.621 -1.092 1.00 0.00 H new ATOM 188 N ALA A 13 51.507 9.282 1.124 1.00 0.00 N ATOM 189 CA ALA A 13 51.358 9.430 2.519 1.00 0.00 C ATOM 190 C ALA A 13 49.846 9.190 2.514 1.00 0.00 C ATOM 191 O ALA A 13 49.143 9.180 3.524 1.00 0.00 O ATOM 192 CB ALA A 13 51.720 10.832 2.992 1.00 0.00 C ATOM 0 H ALA A 13 51.833 10.100 0.609 1.00 0.00 H new ATOM 0 HA ALA A 13 51.971 8.804 3.167 1.00 0.00 H new ATOM 0 HB1 ALA A 13 51.589 10.897 4.072 1.00 0.00 H new ATOM 0 HB2 ALA A 13 52.759 11.045 2.739 1.00 0.00 H new ATOM 0 HB3 ALA A 13 51.071 11.559 2.504 1.00 0.00 H new ATOM 198 N LYS A 14 49.426 8.921 1.208 1.00 0.00 N ATOM 199 CA LYS A 14 48.058 8.581 0.837 1.00 0.00 C ATOM 200 C LYS A 14 47.988 7.167 0.271 1.00 0.00 C ATOM 201 O LYS A 14 48.903 6.394 0.439 1.00 0.00 O ATOM 202 CB LYS A 14 47.675 9.515 -0.290 1.00 0.00 C ATOM 203 CG LYS A 14 46.130 9.671 -0.446 1.00 0.00 C ATOM 204 CD LYS A 14 45.706 9.437 -1.906 1.00 0.00 C ATOM 205 CE LYS A 14 44.264 9.911 -2.109 1.00 0.00 C ATOM 206 NZ LYS A 14 44.219 11.399 -2.059 1.00 0.00 N ATOM 0 H LYS A 14 50.062 8.945 0.411 1.00 0.00 H new ATOM 0 HA LYS A 14 47.410 8.659 1.710 1.00 0.00 H new ATOM 0 HB2 LYS A 14 48.118 10.494 -0.111 1.00 0.00 H new ATOM 0 HB3 LYS A 14 48.094 9.141 -1.224 1.00 0.00 H new ATOM 0 HG2 LYS A 14 45.620 8.961 0.205 1.00 0.00 H new ATOM 0 HG3 LYS A 14 45.826 10.669 -0.129 1.00 0.00 H new ATOM 0 HD2 LYS A 14 46.374 9.975 -2.579 1.00 0.00 H new ATOM 0 HD3 LYS A 14 45.789 8.379 -2.153 1.00 0.00 H new ATOM 0 HE2 LYS A 14 43.885 9.557 -3.068 1.00 0.00 H new ATOM 0 HE3 LYS A 14 43.620 9.491 -1.337 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 43.384 11.739 -2.578 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 44.162 11.712 -1.069 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 45.079 11.787 -2.496 1.00 0.00 H new ATOM 220 N HIS A 15 46.884 6.876 -0.443 1.00 0.00 N ATOM 221 CA HIS A 15 46.659 5.577 -1.095 1.00 0.00 C ATOM 222 C HIS A 15 47.301 4.433 -0.329 1.00 0.00 C ATOM 223 O HIS A 15 47.540 3.368 -0.890 1.00 0.00 O ATOM 224 CB HIS A 15 47.224 5.604 -2.518 1.00 0.00 C ATOM 225 CG HIS A 15 46.801 4.361 -3.252 1.00 0.00 C ATOM 226 ND1 HIS A 15 45.607 3.711 -2.979 1.00 0.00 N ATOM 227 CD2 HIS A 15 47.400 3.639 -4.256 1.00 0.00 C ATOM 228 CE1 HIS A 15 45.526 2.649 -3.802 1.00 0.00 C ATOM 229 NE2 HIS A 15 46.593 2.559 -4.601 1.00 0.00 N ATOM 0 H HIS A 15 46.122 7.539 -0.583 1.00 0.00 H new ATOM 0 HA HIS A 15 45.582 5.409 -1.116 1.00 0.00 H new ATOM 0 HB2 HIS A 15 46.867 6.489 -3.045 1.00 0.00 H new ATOM 0 HB3 HIS A 15 48.312 5.668 -2.487 1.00 0.00 H new ATOM 0 HD2 HIS A 15 48.352 3.874 -4.708 1.00 0.00 H new ATOM 0 HE1 HIS A 15 44.699 1.954 -3.815 1.00 0.00 H new ATOM 0 HE2 HIS A 15 46.777 1.851 -5.312 1.00 0.00 H new ATOM 237 N ILE A 16 47.576 4.678 0.946 1.00 0.00 N ATOM 238 CA ILE A 16 48.198 3.704 1.806 1.00 0.00 C ATOM 239 C ILE A 16 48.524 4.337 3.111 1.00 0.00 C ATOM 240 O ILE A 16 48.148 3.867 4.185 1.00 0.00 O ATOM 241 CB ILE A 16 49.449 3.038 1.144 1.00 0.00 C ATOM 242 CG1 ILE A 16 50.259 2.234 2.180 1.00 0.00 C ATOM 243 CG2 ILE A 16 50.384 4.092 0.490 1.00 0.00 C ATOM 244 CD1 ILE A 16 49.363 1.180 2.839 1.00 0.00 C ATOM 0 H ILE A 16 47.369 5.565 1.406 1.00 0.00 H new ATOM 0 HA ILE A 16 47.492 2.891 1.977 1.00 0.00 H new ATOM 0 HB ILE A 16 49.073 2.369 0.370 1.00 0.00 H new ATOM 0 HG12 ILE A 16 51.108 1.751 1.696 1.00 0.00 H new ATOM 0 HG13 ILE A 16 50.664 2.905 2.938 1.00 0.00 H new ATOM 0 HG21 ILE A 16 51.241 3.590 0.041 1.00 0.00 H new ATOM 0 HG22 ILE A 16 49.837 4.635 -0.281 1.00 0.00 H new ATOM 0 HG23 ILE A 16 50.731 4.792 1.250 1.00 0.00 H new ATOM 0 HD11 ILE A 16 49.942 0.616 3.570 1.00 0.00 H new ATOM 0 HD12 ILE A 16 48.529 1.673 3.339 1.00 0.00 H new ATOM 0 HD13 ILE A 16 48.980 0.501 2.078 1.00 0.00 H new ATOM 256 N GLY A 17 49.135 5.444 2.990 1.00 0.00 N ATOM 257 CA GLY A 17 49.439 6.239 4.139 1.00 0.00 C ATOM 258 C GLY A 17 48.126 6.782 4.635 1.00 0.00 C ATOM 259 O GLY A 17 48.013 7.266 5.761 1.00 0.00 O ATOM 0 H GLY A 17 49.445 5.838 2.102 1.00 0.00 H new ATOM 0 HA2 GLY A 17 49.928 5.641 4.908 1.00 0.00 H new ATOM 0 HA3 GLY A 17 50.123 7.048 3.882 1.00 0.00 H new ATOM 263 N HIS A 18 47.101 6.653 3.766 1.00 0.00 N ATOM 264 CA HIS A 18 45.745 7.093 4.111 1.00 0.00 C ATOM 265 C HIS A 18 44.956 5.899 4.657 1.00 0.00 C ATOM 266 O HIS A 18 44.268 6.022 5.667 1.00 0.00 O ATOM 267 CB HIS A 18 45.028 7.682 2.866 1.00 0.00 C ATOM 268 CG HIS A 18 45.129 9.191 2.852 1.00 0.00 C ATOM 269 ND1 HIS A 18 44.245 9.981 2.133 1.00 0.00 N ATOM 270 CD2 HIS A 18 46.003 10.060 3.458 1.00 0.00 C ATOM 271 CE1 HIS A 18 44.604 11.265 2.324 1.00 0.00 C ATOM 272 NE2 HIS A 18 45.668 11.370 3.122 1.00 0.00 N ATOM 0 H HIS A 18 47.191 6.252 2.833 1.00 0.00 H new ATOM 0 HA HIS A 18 45.803 7.873 4.870 1.00 0.00 H new ATOM 0 HB2 HIS A 18 45.473 7.275 1.958 1.00 0.00 H new ATOM 0 HB3 HIS A 18 43.980 7.383 2.869 1.00 0.00 H new ATOM 0 HD2 HIS A 18 46.824 9.772 4.097 1.00 0.00 H new ATOM 0 HE1 HIS A 18 44.092 12.108 1.884 1.00 0.00 H new ATOM 0 HE2 HIS A 18 46.136 12.225 3.422 1.00 0.00 H new ATOM 280 N ALA A 19 45.065 4.748 3.978 1.00 0.00 N ATOM 281 CA ALA A 19 44.356 3.533 4.398 1.00 0.00 C ATOM 282 C ALA A 19 44.290 2.540 3.238 1.00 0.00 C ATOM 283 O ALA A 19 43.524 1.578 3.281 1.00 0.00 O ATOM 284 CB ALA A 19 42.930 3.871 4.872 1.00 0.00 C ATOM 0 H ALA A 19 45.635 4.634 3.140 1.00 0.00 H new ATOM 0 HA ALA A 19 44.903 3.086 5.228 1.00 0.00 H new ATOM 0 HB1 ALA A 19 42.422 2.957 5.179 1.00 0.00 H new ATOM 0 HB2 ALA A 19 42.981 4.559 5.716 1.00 0.00 H new ATOM 0 HB3 ALA A 19 42.377 4.337 4.057 1.00 0.00 H new ATOM 290 N ALA A 20 45.080 2.788 2.200 1.00 0.00 N ATOM 291 CA ALA A 20 45.079 1.913 1.034 1.00 0.00 C ATOM 292 C ALA A 20 43.681 1.873 0.430 1.00 0.00 C ATOM 293 O ALA A 20 43.401 1.089 -0.477 1.00 0.00 O ATOM 294 CB ALA A 20 45.526 0.511 1.430 1.00 0.00 C ATOM 0 H ALA A 20 45.722 3.578 2.141 1.00 0.00 H new ATOM 0 HA ALA A 20 45.777 2.300 0.292 1.00 0.00 H new ATOM 0 HB1 ALA A 20 45.521 -0.134 0.551 1.00 0.00 H new ATOM 0 HB2 ALA A 20 46.534 0.554 1.844 1.00 0.00 H new ATOM 0 HB3 ALA A 20 44.843 0.109 2.179 1.00 0.00 H new ATOM 300 N VAL A 21 42.808 2.733 0.953 1.00 0.00 N ATOM 301 CA VAL A 21 41.424 2.822 0.488 1.00 0.00 C ATOM 302 C VAL A 21 40.967 4.277 0.519 1.00 0.00 C ATOM 303 O VAL A 21 39.900 4.603 0.006 1.00 0.00 O ATOM 304 CB VAL A 21 40.492 1.989 1.394 1.00 0.00 C ATOM 305 CG1 VAL A 21 39.047 2.058 0.871 1.00 0.00 C ATOM 306 CG2 VAL A 21 40.971 0.532 1.407 1.00 0.00 C ATOM 0 H VAL A 21 43.037 3.383 1.705 1.00 0.00 H new ATOM 0 HA VAL A 21 41.377 2.433 -0.529 1.00 0.00 H new ATOM 0 HB VAL A 21 40.518 2.392 2.406 1.00 0.00 H new ATOM 0 HG11 VAL A 21 38.398 1.467 1.517 1.00 0.00 H new ATOM 0 HG12 VAL A 21 38.710 3.095 0.868 1.00 0.00 H new ATOM 0 HG13 VAL A 21 39.008 1.661 -0.143 1.00 0.00 H new ATOM 0 HG21 VAL A 21 40.316 -0.061 2.046 1.00 0.00 H new ATOM 0 HG22 VAL A 21 40.948 0.132 0.393 1.00 0.00 H new ATOM 0 HG23 VAL A 21 41.990 0.487 1.792 1.00 0.00 H new ATOM 316 N ASN A 22 41.809 5.127 1.134 1.00 0.00 N ATOM 317 CA ASN A 22 41.570 6.579 1.281 1.00 0.00 C ATOM 318 C ASN A 22 41.196 6.909 2.722 1.00 0.00 C ATOM 319 O ASN A 22 41.584 7.951 3.251 1.00 0.00 O ATOM 320 CB ASN A 22 40.466 7.104 0.347 1.00 0.00 C ATOM 321 CG ASN A 22 40.499 8.635 0.327 1.00 0.00 C ATOM 322 OD1 ASN A 22 41.115 9.229 -0.536 1.00 0.00 O ATOM 323 ND2 ASN A 22 39.857 9.302 1.247 1.00 0.00 N ATOM 0 H ASN A 22 42.689 4.822 1.550 1.00 0.00 H new ATOM 0 HA ASN A 22 42.502 7.072 1.004 1.00 0.00 H new ATOM 0 HB2 ASN A 22 40.611 6.713 -0.660 1.00 0.00 H new ATOM 0 HB3 ASN A 22 39.491 6.755 0.687 1.00 0.00 H new ATOM 0 HD21 ASN A 22 39.872 10.322 1.242 1.00 0.00 H new ATOM 0 HD22 ASN A 22 39.340 8.803 1.971 1.00 0.00 H new ATOM 330 N HIS A 23 40.441 6.015 3.349 1.00 0.00 N ATOM 331 CA HIS A 23 40.019 6.223 4.730 1.00 0.00 C ATOM 332 C HIS A 23 39.311 4.982 5.266 1.00 0.00 C ATOM 333 O HIS A 23 38.132 4.762 4.991 1.00 0.00 O ATOM 334 CB HIS A 23 39.081 7.428 4.812 1.00 0.00 C ATOM 335 CG HIS A 23 37.995 7.290 3.781 1.00 0.00 C ATOM 336 ND1 HIS A 23 37.908 6.189 2.943 1.00 0.00 N ATOM 337 CD2 HIS A 23 36.945 8.105 3.440 1.00 0.00 C ATOM 338 CE1 HIS A 23 36.840 6.370 2.146 1.00 0.00 C ATOM 339 NE2 HIS A 23 36.216 7.522 2.407 1.00 0.00 N ATOM 0 H HIS A 23 40.111 5.146 2.929 1.00 0.00 H new ATOM 0 HA HIS A 23 40.904 6.411 5.338 1.00 0.00 H new ATOM 0 HB2 HIS A 23 38.644 7.495 5.809 1.00 0.00 H new ATOM 0 HB3 HIS A 23 39.640 8.349 4.646 1.00 0.00 H new ATOM 0 HD2 HIS A 23 36.719 9.054 3.903 1.00 0.00 H new ATOM 0 HE1 HIS A 23 36.525 5.669 1.387 1.00 0.00 H new ATOM 0 HE2 HIS A 23 35.385 7.894 1.948 1.00 0.00 H new ATOM 347 N TYR A 24 40.039 4.177 6.033 1.00 0.00 N ATOM 348 CA TYR A 24 39.473 2.961 6.604 1.00 0.00 C ATOM 349 C TYR A 24 40.382 2.414 7.698 1.00 0.00 C ATOM 350 O TYR A 24 40.126 1.348 8.258 1.00 0.00 O ATOM 351 CB TYR A 24 39.287 1.905 5.513 1.00 0.00 C ATOM 352 CG TYR A 24 38.513 0.732 6.070 1.00 0.00 C ATOM 353 CD1 TYR A 24 37.104 0.793 6.148 1.00 0.00 C ATOM 354 CD2 TYR A 24 39.194 -0.423 6.512 1.00 0.00 C ATOM 355 CE1 TYR A 24 36.377 -0.300 6.668 1.00 0.00 C ATOM 356 CE2 TYR A 24 38.467 -1.516 7.033 1.00 0.00 C ATOM 357 CZ TYR A 24 37.058 -1.455 7.111 1.00 0.00 C ATOM 358 OH TYR A 24 36.358 -2.477 7.714 1.00 0.00 O ATOM 0 H TYR A 24 41.016 4.343 6.272 1.00 0.00 H new ATOM 0 HA TYR A 24 38.503 3.203 7.039 1.00 0.00 H new ATOM 0 HB2 TYR A 24 38.755 2.334 4.664 1.00 0.00 H new ATOM 0 HB3 TYR A 24 40.258 1.572 5.146 1.00 0.00 H new ATOM 0 HD1 TYR A 24 36.582 1.676 5.810 1.00 0.00 H new ATOM 0 HD2 TYR A 24 40.271 -0.471 6.452 1.00 0.00 H new ATOM 0 HE1 TYR A 24 35.300 -0.253 6.727 1.00 0.00 H new ATOM 0 HE2 TYR A 24 38.989 -2.399 7.372 1.00 0.00 H new ATOM 0 HH TYR A 24 36.976 -3.197 7.958 1.00 0.00 H new ATOM 368 N LEU A 25 41.447 3.151 7.999 1.00 0.00 N ATOM 369 CA LEU A 25 42.390 2.731 9.028 1.00 0.00 C ATOM 370 C LEU A 25 42.851 1.297 8.778 1.00 0.00 C ATOM 371 O LEU A 25 42.608 0.734 7.711 1.00 0.00 O ATOM 372 CB LEU A 25 41.734 2.835 10.412 1.00 0.00 C ATOM 373 CG LEU A 25 40.929 4.135 10.513 1.00 0.00 C ATOM 374 CD1 LEU A 25 40.360 4.267 11.929 1.00 0.00 C ATOM 375 CD2 LEU A 25 41.836 5.337 10.210 1.00 0.00 C ATOM 0 H LEU A 25 41.677 4.036 7.548 1.00 0.00 H new ATOM 0 HA LEU A 25 43.259 3.388 8.992 1.00 0.00 H new ATOM 0 HB2 LEU A 25 41.081 1.979 10.579 1.00 0.00 H new ATOM 0 HB3 LEU A 25 42.498 2.809 11.189 1.00 0.00 H new ATOM 0 HG LEU A 25 40.114 4.113 9.789 1.00 0.00 H new ATOM 0 HD11 LEU A 25 39.786 5.191 12.006 1.00 0.00 H new ATOM 0 HD12 LEU A 25 39.710 3.418 12.141 1.00 0.00 H new ATOM 0 HD13 LEU A 25 41.178 4.287 12.649 1.00 0.00 H new ATOM 0 HD21 LEU A 25 41.257 6.257 10.284 1.00 0.00 H new ATOM 0 HD22 LEU A 25 42.655 5.365 10.929 1.00 0.00 H new ATOM 0 HD23 LEU A 25 42.241 5.243 9.202 1.00 0.00 H new