USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 96 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 19 LYS NZ :NH3+ 146:sc= 0.826 (180deg=-1.1!) USER MOD Single : A 21 CYS SG : rot -27:sc= -2.85! USER MOD ----------------------------------------------------------------- ATOM 91 N ILE A 8 10.152 2.258 5.213 1.00 0.00 N ATOM 92 CA ILE A 8 10.579 3.566 5.697 1.00 0.00 C ATOM 93 C ILE A 8 11.910 3.465 6.432 1.00 0.00 C ATOM 94 O ILE A 8 12.801 4.295 6.242 1.00 0.00 O ATOM 95 CB ILE A 8 9.518 4.147 6.635 1.00 0.00 C ATOM 96 CG1 ILE A 8 8.249 4.462 5.838 1.00 0.00 C ATOM 97 CG2 ILE A 8 10.048 5.431 7.274 1.00 0.00 C ATOM 98 CD1 ILE A 8 8.553 5.544 4.801 1.00 0.00 C ATOM 0 HA ILE A 8 10.706 4.223 4.837 1.00 0.00 H new ATOM 0 HB ILE A 8 9.288 3.421 7.415 1.00 0.00 H new ATOM 0 HG12 ILE A 8 7.885 3.562 5.343 1.00 0.00 H new ATOM 0 HG13 ILE A 8 7.459 4.799 6.510 1.00 0.00 H new ATOM 0 HG21 ILE A 8 9.292 5.844 7.942 1.00 0.00 H new ATOM 0 HG22 ILE A 8 10.951 5.209 7.842 1.00 0.00 H new ATOM 0 HG23 ILE A 8 10.279 6.157 6.494 1.00 0.00 H new ATOM 0 HD11 ILE A 8 7.650 5.768 4.234 1.00 0.00 H new ATOM 0 HD12 ILE A 8 8.897 6.446 5.307 1.00 0.00 H new ATOM 0 HD13 ILE A 8 9.329 5.190 4.122 1.00 0.00 H new ATOM 110 N GLY A 9 12.037 2.448 7.278 1.00 0.00 N ATOM 111 CA GLY A 9 13.262 2.255 8.046 1.00 0.00 C ATOM 112 C GLY A 9 14.228 1.334 7.313 1.00 0.00 C ATOM 113 O GLY A 9 15.084 1.792 6.557 1.00 0.00 O ATOM 0 H GLY A 9 11.313 1.750 7.449 1.00 0.00 H new ATOM 0 HA2 GLY A 9 13.738 3.219 8.225 1.00 0.00 H new ATOM 0 HA3 GLY A 9 13.021 1.832 9.021 1.00 0.00 H new ATOM 117 N LEU A 10 14.085 0.034 7.541 1.00 0.00 N ATOM 118 CA LEU A 10 14.954 -0.943 6.897 1.00 0.00 C ATOM 119 C LEU A 10 14.837 -0.840 5.381 1.00 0.00 C ATOM 120 O LEU A 10 15.798 -1.092 4.656 1.00 0.00 O ATOM 121 CB LEU A 10 14.577 -2.358 7.352 1.00 0.00 C ATOM 122 CG LEU A 10 13.589 -2.973 6.357 1.00 0.00 C ATOM 123 CD1 LEU A 10 14.350 -3.469 5.125 1.00 0.00 C ATOM 124 CD2 LEU A 10 12.865 -4.146 7.016 1.00 0.00 C ATOM 0 H LEU A 10 13.381 -0.366 8.162 1.00 0.00 H new ATOM 0 HA LEU A 10 15.985 -0.736 7.184 1.00 0.00 H new ATOM 0 HB2 LEU A 10 15.471 -2.978 7.423 1.00 0.00 H new ATOM 0 HB3 LEU A 10 14.133 -2.324 8.347 1.00 0.00 H new ATOM 0 HG LEU A 10 12.860 -2.221 6.056 1.00 0.00 H new ATOM 0 HD11 LEU A 10 13.648 -3.907 4.416 1.00 0.00 H new ATOM 0 HD12 LEU A 10 14.866 -2.632 4.655 1.00 0.00 H new ATOM 0 HD13 LEU A 10 15.079 -4.222 5.426 1.00 0.00 H new ATOM 0 HD21 LEU A 10 12.162 -4.584 6.308 1.00 0.00 H new ATOM 0 HD22 LEU A 10 13.593 -4.900 7.318 1.00 0.00 H new ATOM 0 HD23 LEU A 10 12.324 -3.793 7.894 1.00 0.00 H new ATOM 136 N GLY A 11 13.649 -0.488 4.906 1.00 0.00 N ATOM 137 CA GLY A 11 13.419 -0.366 3.476 1.00 0.00 C ATOM 138 C GLY A 11 14.635 0.221 2.772 1.00 0.00 C ATOM 139 O GLY A 11 14.918 -0.108 1.620 1.00 0.00 O ATOM 0 H GLY A 11 12.836 -0.284 5.487 1.00 0.00 H new ATOM 0 HA2 GLY A 11 13.190 -1.346 3.057 1.00 0.00 H new ATOM 0 HA3 GLY A 11 12.550 0.268 3.297 1.00 0.00 H new ATOM 143 N VAL A 12 15.350 1.093 3.473 1.00 0.00 N ATOM 144 CA VAL A 12 16.536 1.725 2.904 1.00 0.00 C ATOM 145 C VAL A 12 17.580 0.670 2.550 1.00 0.00 C ATOM 146 O VAL A 12 18.237 0.759 1.514 1.00 0.00 O ATOM 147 CB VAL A 12 17.129 2.716 3.908 1.00 0.00 C ATOM 148 CG1 VAL A 12 17.607 1.962 5.150 1.00 0.00 C ATOM 149 CG2 VAL A 12 18.314 3.441 3.266 1.00 0.00 C ATOM 0 H VAL A 12 15.133 1.377 4.428 1.00 0.00 H new ATOM 0 HA VAL A 12 16.247 2.256 1.997 1.00 0.00 H new ATOM 0 HB VAL A 12 16.368 3.442 4.195 1.00 0.00 H new ATOM 0 HG11 VAL A 12 18.029 2.669 5.865 1.00 0.00 H new ATOM 0 HG12 VAL A 12 16.765 1.443 5.607 1.00 0.00 H new ATOM 0 HG13 VAL A 12 18.368 1.236 4.864 1.00 0.00 H new ATOM 0 HG21 VAL A 12 18.738 4.148 3.979 1.00 0.00 H new ATOM 0 HG22 VAL A 12 19.074 2.714 2.980 1.00 0.00 H new ATOM 0 HG23 VAL A 12 17.975 3.979 2.381 1.00 0.00 H new ATOM 159 N GLY A 13 17.725 -0.330 3.415 1.00 0.00 N ATOM 160 CA GLY A 13 18.689 -1.400 3.175 1.00 0.00 C ATOM 161 C GLY A 13 18.397 -2.102 1.851 1.00 0.00 C ATOM 162 O GLY A 13 19.285 -2.291 1.026 1.00 0.00 O ATOM 0 H GLY A 13 17.193 -0.422 4.280 1.00 0.00 H new ATOM 0 HA2 GLY A 13 19.699 -0.990 3.160 1.00 0.00 H new ATOM 0 HA3 GLY A 13 18.650 -2.121 3.991 1.00 0.00 H new ATOM 166 N ALA A 14 17.143 -2.475 1.648 1.00 0.00 N ATOM 167 CA ALA A 14 16.742 -3.136 0.410 1.00 0.00 C ATOM 168 C ALA A 14 16.777 -2.153 -0.755 1.00 0.00 C ATOM 169 O ALA A 14 17.112 -2.517 -1.882 1.00 0.00 O ATOM 170 CB ALA A 14 15.334 -3.717 0.554 1.00 0.00 C ATOM 0 H ALA A 14 16.387 -2.334 2.318 1.00 0.00 H new ATOM 0 HA ALA A 14 17.444 -3.945 0.209 1.00 0.00 H new ATOM 0 HB1 ALA A 14 15.046 -4.207 -0.376 1.00 0.00 H new ATOM 0 HB2 ALA A 14 15.322 -4.443 1.366 1.00 0.00 H new ATOM 0 HB3 ALA A 14 14.630 -2.914 0.774 1.00 0.00 H new ATOM 176 N LEU A 15 16.413 -0.904 -0.478 1.00 0.00 N ATOM 177 CA LEU A 15 16.394 0.123 -1.513 1.00 0.00 C ATOM 178 C LEU A 15 17.809 0.562 -1.868 1.00 0.00 C ATOM 179 O LEU A 15 18.278 0.338 -2.983 1.00 0.00 O ATOM 180 CB LEU A 15 15.590 1.334 -1.031 1.00 0.00 C ATOM 181 CG LEU A 15 15.822 2.515 -1.977 1.00 0.00 C ATOM 182 CD1 LEU A 15 14.951 2.350 -3.220 1.00 0.00 C ATOM 183 CD2 LEU A 15 15.455 3.818 -1.267 1.00 0.00 C ATOM 0 H LEU A 15 16.129 -0.581 0.447 1.00 0.00 H new ATOM 0 HA LEU A 15 15.926 -0.298 -2.403 1.00 0.00 H new ATOM 0 HB2 LEU A 15 14.529 1.087 -0.995 1.00 0.00 H new ATOM 0 HB3 LEU A 15 15.890 1.602 -0.018 1.00 0.00 H new ATOM 0 HG LEU A 15 16.872 2.545 -2.270 1.00 0.00 H new ATOM 0 HD11 LEU A 15 15.116 3.191 -3.894 1.00 0.00 H new ATOM 0 HD12 LEU A 15 15.213 1.421 -3.727 1.00 0.00 H new ATOM 0 HD13 LEU A 15 13.901 2.320 -2.927 1.00 0.00 H new ATOM 0 HD21 LEU A 15 15.620 4.659 -1.941 1.00 0.00 H new ATOM 0 HD22 LEU A 15 14.406 3.789 -0.973 1.00 0.00 H new ATOM 0 HD23 LEU A 15 16.077 3.937 -0.380 1.00 0.00 H new ATOM 195 N PHE A 16 18.479 1.198 -0.913 1.00 0.00 N ATOM 196 CA PHE A 16 19.838 1.678 -1.138 1.00 0.00 C ATOM 197 C PHE A 16 20.862 0.673 -0.628 1.00 0.00 C ATOM 198 O PHE A 16 21.965 0.571 -1.165 1.00 0.00 O ATOM 199 CB PHE A 16 20.040 3.021 -0.432 1.00 0.00 C ATOM 200 CG PHE A 16 19.834 4.148 -1.415 1.00 0.00 C ATOM 201 CD1 PHE A 16 18.540 4.567 -1.743 1.00 0.00 C ATOM 202 CD2 PHE A 16 20.942 4.774 -1.999 1.00 0.00 C ATOM 203 CE1 PHE A 16 18.352 5.613 -2.655 1.00 0.00 C ATOM 204 CE2 PHE A 16 20.754 5.821 -2.912 1.00 0.00 C ATOM 205 CZ PHE A 16 19.459 6.240 -3.240 1.00 0.00 C ATOM 0 H PHE A 16 18.107 1.392 0.017 1.00 0.00 H new ATOM 0 HA PHE A 16 19.982 1.804 -2.211 1.00 0.00 H new ATOM 0 HB2 PHE A 16 19.339 3.116 0.397 1.00 0.00 H new ATOM 0 HB3 PHE A 16 21.043 3.073 -0.009 1.00 0.00 H new ATOM 0 HD1 PHE A 16 17.686 4.084 -1.293 1.00 0.00 H new ATOM 0 HD2 PHE A 16 21.941 4.450 -1.746 1.00 0.00 H new ATOM 0 HE1 PHE A 16 17.353 5.936 -2.907 1.00 0.00 H new ATOM 0 HE2 PHE A 16 21.608 6.304 -3.362 1.00 0.00 H new ATOM 0 HZ PHE A 16 19.314 7.046 -3.944 1.00 0.00 H new ATOM 224 N ALA A 18 20.662 -2.358 -0.924 1.00 0.00 N ATOM 225 CA ALA A 18 20.731 -3.450 -1.889 1.00 0.00 C ATOM 226 C ALA A 18 21.908 -3.265 -2.841 1.00 0.00 C ATOM 227 O ALA A 18 22.628 -4.219 -3.140 1.00 0.00 O ATOM 228 CB ALA A 18 19.430 -3.510 -2.698 1.00 0.00 C ATOM 0 HA ALA A 18 20.870 -4.381 -1.339 1.00 0.00 H new ATOM 0 HB1 ALA A 18 19.486 -4.327 -3.417 1.00 0.00 H new ATOM 0 HB2 ALA A 18 18.590 -3.677 -2.024 1.00 0.00 H new ATOM 0 HB3 ALA A 18 19.288 -2.569 -3.229 1.00 0.00 H new ATOM 234 N LYS A 19 22.112 -2.031 -3.291 1.00 0.00 N ATOM 235 CA LYS A 19 23.214 -1.730 -4.194 1.00 0.00 C ATOM 236 C LYS A 19 24.376 -1.107 -3.428 1.00 0.00 C ATOM 237 O LYS A 19 25.537 -1.297 -3.779 1.00 0.00 O ATOM 238 CB LYS A 19 22.741 -0.781 -5.297 1.00 0.00 C ATOM 239 CG LYS A 19 22.349 0.563 -4.684 1.00 0.00 C ATOM 240 CD LYS A 19 20.839 0.766 -4.821 1.00 0.00 C ATOM 241 CE LYS A 19 20.490 2.220 -4.498 1.00 0.00 C ATOM 242 NZ LYS A 19 19.016 2.351 -4.327 1.00 0.00 N1+ ATOM 0 H LYS A 19 21.532 -1.229 -3.046 1.00 0.00 H new ATOM 0 HA LYS A 19 23.558 -2.659 -4.648 1.00 0.00 H new ATOM 0 HB2 LYS A 19 23.533 -0.639 -6.033 1.00 0.00 H new ATOM 0 HB3 LYS A 19 21.890 -1.214 -5.823 1.00 0.00 H new ATOM 0 HG2 LYS A 19 22.637 0.593 -3.633 1.00 0.00 H new ATOM 0 HG3 LYS A 19 22.882 1.372 -5.184 1.00 0.00 H new ATOM 0 HD2 LYS A 19 20.518 0.520 -5.833 1.00 0.00 H new ATOM 0 HD3 LYS A 19 20.308 0.095 -4.146 1.00 0.00 H new ATOM 0 HE2 LYS A 19 21.002 2.534 -3.588 1.00 0.00 H new ATOM 0 HE3 LYS A 19 20.833 2.874 -5.299 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 18.813 3.069 -3.603 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 18.586 2.638 -5.229 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 18.619 1.437 -4.029 1.00 0.00 H new ATOM 256 N PHE A 20 24.050 -0.368 -2.378 1.00 0.00 N ATOM 257 CA PHE A 20 25.059 0.282 -1.551 1.00 0.00 C ATOM 258 C PHE A 20 25.201 -0.459 -0.229 1.00 0.00 C ATOM 259 O PHE A 20 24.553 -1.479 -0.016 1.00 0.00 O ATOM 260 CB PHE A 20 24.689 1.737 -1.285 1.00 0.00 C ATOM 261 CG PHE A 20 24.700 2.505 -2.584 1.00 0.00 C ATOM 262 CD1 PHE A 20 23.501 2.753 -3.257 1.00 0.00 C ATOM 263 CD2 PHE A 20 25.911 2.967 -3.113 1.00 0.00 C ATOM 264 CE1 PHE A 20 23.510 3.465 -4.461 1.00 0.00 C ATOM 265 CE2 PHE A 20 25.920 3.679 -4.318 1.00 0.00 C ATOM 266 CZ PHE A 20 24.720 3.928 -4.993 1.00 0.00 C ATOM 0 H PHE A 20 23.090 -0.202 -2.076 1.00 0.00 H new ATOM 0 HA PHE A 20 26.008 0.258 -2.087 1.00 0.00 H new ATOM 0 HB2 PHE A 20 23.703 1.794 -0.825 1.00 0.00 H new ATOM 0 HB3 PHE A 20 25.395 2.180 -0.582 1.00 0.00 H new ATOM 0 HD1 PHE A 20 22.568 2.395 -2.848 1.00 0.00 H new ATOM 0 HD2 PHE A 20 26.837 2.774 -2.592 1.00 0.00 H new ATOM 0 HE1 PHE A 20 22.583 3.658 -4.981 1.00 0.00 H new ATOM 0 HE2 PHE A 20 26.854 4.036 -4.727 1.00 0.00 H new ATOM 0 HZ PHE A 20 24.727 4.477 -5.923 1.00 0.00 H new ATOM 276 N CYS A 21 26.059 0.050 0.638 1.00 0.00 N ATOM 277 CA CYS A 21 26.276 -0.563 1.951 1.00 0.00 C ATOM 278 C CYS A 21 26.602 -2.043 1.806 1.00 0.00 C ATOM 279 O CYS A 21 26.052 -2.826 2.565 1.00 0.00 O ATOM 280 CB CYS A 21 25.018 -0.396 2.816 1.00 0.00 C ATOM 281 SG CYS A 21 23.745 -1.569 2.287 1.00 0.00 S ATOM 282 OXT CYS A 21 27.390 -2.373 0.938 1.00 0.00 O ATOM 0 H CYS A 21 26.619 0.884 0.464 1.00 0.00 H new ATOM 0 HA CYS A 21 27.119 -0.065 2.430 1.00 0.00 H new ATOM 0 HB2 CYS A 21 25.263 -0.561 3.865 1.00 0.00 H new ATOM 0 HB3 CYS A 21 24.642 0.624 2.733 1.00 0.00 H new ATOM 0 HG CYS A 21 23.913 -1.854 1.030 1.00 0.00 H new