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+ 173:sc= 0.751 (180deg=0.715) USER MOD Single : A 21 CYS SG : rot -32:sc= -2.43! USER MOD ----------------------------------------------------------------- ATOM 91 N ILE A 8 10.151 2.402 4.822 1.00 0.00 N ATOM 92 CA ILE A 8 10.713 3.697 5.197 1.00 0.00 C ATOM 93 C ILE A 8 11.917 3.535 6.125 1.00 0.00 C ATOM 94 O ILE A 8 12.934 4.208 5.958 1.00 0.00 O ATOM 95 CB ILE A 8 9.646 4.544 5.891 1.00 0.00 C ATOM 96 CG1 ILE A 8 8.564 4.927 4.880 1.00 0.00 C ATOM 97 CG2 ILE A 8 10.288 5.813 6.456 1.00 0.00 C ATOM 98 CD1 ILE A 8 7.370 5.538 5.617 1.00 0.00 C ATOM 0 HA ILE A 8 11.047 4.194 4.286 1.00 0.00 H new ATOM 0 HB ILE A 8 9.199 3.971 6.704 1.00 0.00 H new ATOM 0 HG12 ILE A 8 8.962 5.639 4.157 1.00 0.00 H new ATOM 0 HG13 ILE A 8 8.248 4.047 4.319 1.00 0.00 H new ATOM 0 HG21 ILE A 8 9.527 6.417 6.951 1.00 0.00 H new ATOM 0 HG22 ILE A 8 11.060 5.541 7.176 1.00 0.00 H new ATOM 0 HG23 ILE A 8 10.735 6.387 5.644 1.00 0.00 H new ATOM 0 HD11 ILE A 8 6.599 5.811 4.897 1.00 0.00 H new ATOM 0 HD12 ILE A 8 6.967 4.811 6.322 1.00 0.00 H new ATOM 0 HD13 ILE A 8 7.693 6.428 6.158 1.00 0.00 H new ATOM 110 N GLY A 9 11.792 2.649 7.108 1.00 0.00 N ATOM 111 CA GLY A 9 12.876 2.422 8.061 1.00 0.00 C ATOM 112 C GLY A 9 13.986 1.575 7.448 1.00 0.00 C ATOM 113 O GLY A 9 14.811 2.075 6.683 1.00 0.00 O ATOM 0 H GLY A 9 10.960 2.081 7.266 1.00 0.00 H new ATOM 0 HA2 GLY A 9 13.284 3.379 8.386 1.00 0.00 H new ATOM 0 HA3 GLY A 9 12.484 1.925 8.948 1.00 0.00 H new ATOM 117 N LEU A 10 13.999 0.291 7.790 1.00 0.00 N ATOM 118 CA LEU A 10 15.012 -0.617 7.266 1.00 0.00 C ATOM 119 C LEU A 10 14.887 -0.719 5.753 1.00 0.00 C ATOM 120 O LEU A 10 15.878 -0.889 5.047 1.00 0.00 O ATOM 121 CB LEU A 10 14.862 -2.006 7.909 1.00 0.00 C ATOM 122 CG LEU A 10 14.045 -2.934 6.998 1.00 0.00 C ATOM 123 CD1 LEU A 10 14.908 -3.400 5.821 1.00 0.00 C ATOM 124 CD2 LEU A 10 13.584 -4.153 7.801 1.00 0.00 C ATOM 0 H LEU A 10 13.326 -0.141 8.422 1.00 0.00 H new ATOM 0 HA LEU A 10 15.999 -0.225 7.511 1.00 0.00 H new ATOM 0 HB2 LEU A 10 15.846 -2.438 8.090 1.00 0.00 H new ATOM 0 HB3 LEU A 10 14.372 -1.914 8.878 1.00 0.00 H new ATOM 0 HG LEU A 10 13.179 -2.393 6.617 1.00 0.00 H new ATOM 0 HD11 LEU A 10 14.323 -4.058 5.179 1.00 0.00 H new ATOM 0 HD12 LEU A 10 15.240 -2.534 5.248 1.00 0.00 H new ATOM 0 HD13 LEU A 10 15.777 -3.940 6.198 1.00 0.00 H new ATOM 0 HD21 LEU A 10 13.004 -4.814 7.158 1.00 0.00 H new ATOM 0 HD22 LEU A 10 14.454 -4.688 8.181 1.00 0.00 H new ATOM 0 HD23 LEU A 10 12.966 -3.826 8.637 1.00 0.00 H new ATOM 136 N GLY A 11 13.657 -0.625 5.267 1.00 0.00 N ATOM 137 CA GLY A 11 13.397 -0.712 3.838 1.00 0.00 C ATOM 138 C GLY A 11 14.517 -0.064 3.025 1.00 0.00 C ATOM 139 O GLY A 11 14.726 -0.407 1.861 1.00 0.00 O ATOM 0 H GLY A 11 12.825 -0.489 5.841 1.00 0.00 H new ATOM 0 HA2 GLY A 11 13.294 -1.758 3.549 1.00 0.00 H new ATOM 0 HA3 GLY A 11 12.450 -0.223 3.609 1.00 0.00 H new ATOM 143 N VAL A 12 15.232 0.873 3.643 1.00 0.00 N ATOM 144 CA VAL A 12 16.325 1.563 2.963 1.00 0.00 C ATOM 145 C VAL A 12 17.410 0.571 2.560 1.00 0.00 C ATOM 146 O VAL A 12 17.975 0.664 1.473 1.00 0.00 O ATOM 147 CB VAL A 12 16.929 2.620 3.887 1.00 0.00 C ATOM 148 CG1 VAL A 12 17.669 1.931 5.034 1.00 0.00 C ATOM 149 CG2 VAL A 12 17.910 3.490 3.097 1.00 0.00 C ATOM 0 H VAL A 12 15.076 1.170 4.606 1.00 0.00 H new ATOM 0 HA VAL A 12 15.927 2.042 2.069 1.00 0.00 H new ATOM 0 HB VAL A 12 16.133 3.246 4.291 1.00 0.00 H new ATOM 0 HG11 VAL A 12 18.100 2.684 5.693 1.00 0.00 H new ATOM 0 HG12 VAL A 12 16.971 1.312 5.598 1.00 0.00 H new ATOM 0 HG13 VAL A 12 18.464 1.305 4.630 1.00 0.00 H new ATOM 0 HG21 VAL A 12 18.340 4.244 3.756 1.00 0.00 H new ATOM 0 HG22 VAL A 12 18.706 2.865 2.692 1.00 0.00 H new ATOM 0 HG23 VAL A 12 17.383 3.982 2.279 1.00 0.00 H new ATOM 159 N GLY A 13 17.700 -0.377 3.443 1.00 0.00 N ATOM 160 CA GLY A 13 18.721 -1.372 3.155 1.00 0.00 C ATOM 161 C GLY A 13 18.404 -2.096 1.852 1.00 0.00 C ATOM 162 O GLY A 13 19.278 -2.308 1.016 1.00 0.00 O ATOM 0 H GLY A 13 17.249 -0.476 4.352 1.00 0.00 H new ATOM 0 HA2 GLY A 13 19.697 -0.891 3.083 1.00 0.00 H new ATOM 0 HA3 GLY A 13 18.779 -2.090 3.973 1.00 0.00 H new ATOM 166 N ALA A 14 17.141 -2.459 1.674 1.00 0.00 N ATOM 167 CA ALA A 14 16.726 -3.134 0.453 1.00 0.00 C ATOM 168 C ALA A 14 16.785 -2.161 -0.717 1.00 0.00 C ATOM 169 O ALA A 14 17.157 -2.523 -1.833 1.00 0.00 O ATOM 170 CB ALA A 14 15.303 -3.676 0.605 1.00 0.00 C ATOM 0 H ALA A 14 16.395 -2.300 2.351 1.00 0.00 H new ATOM 0 HA ALA A 14 17.401 -3.968 0.264 1.00 0.00 H new ATOM 0 HB1 ALA A 14 15.005 -4.178 -0.315 1.00 0.00 H new ATOM 0 HB2 ALA A 14 15.270 -4.385 1.433 1.00 0.00 H new ATOM 0 HB3 ALA A 14 14.619 -2.851 0.806 1.00 0.00 H new ATOM 176 N LEU A 15 16.408 -0.919 -0.437 1.00 0.00 N ATOM 177 CA LEU A 15 16.403 0.131 -1.447 1.00 0.00 C ATOM 178 C LEU A 15 17.818 0.569 -1.791 1.00 0.00 C ATOM 179 O LEU A 15 18.306 0.324 -2.894 1.00 0.00 O ATOM 180 CB LEU A 15 15.614 1.328 -0.915 1.00 0.00 C ATOM 181 CG LEU A 15 15.720 2.496 -1.890 1.00 0.00 C ATOM 182 CD1 LEU A 15 14.948 2.157 -3.159 1.00 0.00 C ATOM 183 CD2 LEU A 15 15.123 3.751 -1.249 1.00 0.00 C ATOM 0 H LEU A 15 16.100 -0.614 0.486 1.00 0.00 H new ATOM 0 HA LEU A 15 15.938 -0.258 -2.353 1.00 0.00 H new ATOM 0 HB2 LEU A 15 14.568 1.053 -0.777 1.00 0.00 H new ATOM 0 HB3 LEU A 15 15.998 1.623 0.062 1.00 0.00 H new ATOM 0 HG LEU A 15 16.767 2.678 -2.134 1.00 0.00 H new ATOM 0 HD11 LEU A 15 15.019 2.988 -3.861 1.00 0.00 H new ATOM 0 HD12 LEU A 15 15.370 1.261 -3.613 1.00 0.00 H new ATOM 0 HD13 LEU A 15 13.901 1.980 -2.912 1.00 0.00 H new ATOM 0 HD21 LEU A 15 15.198 4.586 -1.945 1.00 0.00 H new ATOM 0 HD22 LEU A 15 14.075 3.573 -1.008 1.00 0.00 H new ATOM 0 HD23 LEU A 15 15.670 3.989 -0.337 1.00 0.00 H new ATOM 195 N PHE A 16 18.467 1.229 -0.842 1.00 0.00 N ATOM 196 CA PHE A 16 19.824 1.712 -1.055 1.00 0.00 C ATOM 197 C PHE A 16 20.855 0.716 -0.545 1.00 0.00 C ATOM 198 O PHE A 16 21.975 0.662 -1.049 1.00 0.00 O ATOM 199 CB PHE A 16 20.017 3.054 -0.349 1.00 0.00 C ATOM 200 CG PHE A 16 19.754 4.172 -1.325 1.00 0.00 C ATOM 201 CD1 PHE A 16 18.466 4.701 -1.460 1.00 0.00 C ATOM 202 CD2 PHE A 16 20.804 4.678 -2.098 1.00 0.00 C ATOM 203 CE1 PHE A 16 18.227 5.737 -2.370 1.00 0.00 C ATOM 204 CE2 PHE A 16 20.567 5.714 -3.008 1.00 0.00 C ATOM 205 CZ PHE A 16 19.278 6.244 -3.145 1.00 0.00 C ATOM 0 H PHE A 16 18.079 1.441 0.077 1.00 0.00 H new ATOM 0 HA PHE A 16 19.970 1.835 -2.128 1.00 0.00 H new ATOM 0 HB2 PHE A 16 19.340 3.131 0.502 1.00 0.00 H new ATOM 0 HB3 PHE A 16 21.031 3.129 0.043 1.00 0.00 H new ATOM 0 HD1 PHE A 16 17.656 4.310 -0.862 1.00 0.00 H new ATOM 0 HD2 PHE A 16 21.798 4.269 -1.992 1.00 0.00 H new ATOM 0 HE1 PHE A 16 17.233 6.145 -2.475 1.00 0.00 H new ATOM 0 HE2 PHE A 16 21.378 6.105 -3.605 1.00 0.00 H new ATOM 0 HZ PHE A 16 19.094 7.043 -3.848 1.00 0.00 H new ATOM 224 N ALA A 18 20.730 -2.387 -0.881 1.00 0.00 N ATOM 225 CA ALA A 18 20.851 -3.457 -1.874 1.00 0.00 C ATOM 226 C ALA A 18 21.979 -3.215 -2.880 1.00 0.00 C ATOM 227 O ALA A 18 22.698 -4.147 -3.240 1.00 0.00 O ATOM 228 CB ALA A 18 19.529 -3.603 -2.629 1.00 0.00 C ATOM 0 HA ALA A 18 21.093 -4.370 -1.330 1.00 0.00 H new ATOM 0 HB1 ALA A 18 19.618 -4.399 -3.368 1.00 0.00 H new ATOM 0 HB2 ALA A 18 18.733 -3.848 -1.926 1.00 0.00 H new ATOM 0 HB3 ALA A 18 19.292 -2.666 -3.132 1.00 0.00 H new ATOM 234 N LYS A 19 22.139 -1.976 -3.336 1.00 0.00 N ATOM 235 CA LYS A 19 23.193 -1.672 -4.299 1.00 0.00 C ATOM 236 C LYS A 19 24.362 -1.031 -3.582 1.00 0.00 C ATOM 237 O LYS A 19 25.519 -1.182 -3.974 1.00 0.00 O ATOM 238 CB LYS A 19 22.667 -0.754 -5.408 1.00 0.00 C ATOM 239 CG LYS A 19 22.329 0.627 -4.843 1.00 0.00 C ATOM 240 CD LYS A 19 20.816 0.854 -4.919 1.00 0.00 C ATOM 241 CE LYS A 19 20.502 2.311 -4.581 1.00 0.00 C ATOM 242 NZ LYS A 19 19.031 2.531 -4.657 1.00 0.00 N1+ ATOM 0 H LYS A 19 21.564 -1.179 -3.061 1.00 0.00 H new ATOM 0 HA LYS A 19 23.527 -2.599 -4.766 1.00 0.00 H new ATOM 0 HB2 LYS A 19 23.415 -0.659 -6.195 1.00 0.00 H new ATOM 0 HB3 LYS A 19 21.780 -1.195 -5.863 1.00 0.00 H new ATOM 0 HG2 LYS A 19 22.667 0.701 -3.809 1.00 0.00 H new ATOM 0 HG3 LYS A 19 22.852 1.400 -5.406 1.00 0.00 H new ATOM 0 HD2 LYS A 19 20.451 0.614 -5.918 1.00 0.00 H new ATOM 0 HD3 LYS A 19 20.302 0.189 -4.224 1.00 0.00 H new ATOM 0 HE2 LYS A 19 20.865 2.550 -3.582 1.00 0.00 H new ATOM 0 HE3 LYS A 19 21.016 2.976 -5.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 18.805 3.486 -4.314 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 18.716 2.434 -5.643 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 18.544 1.827 -4.067 1.00 0.00 H new ATOM 256 N PHE A 20 24.036 -0.335 -2.509 1.00 0.00 N ATOM 257 CA PHE A 20 25.034 0.320 -1.692 1.00 0.00 C ATOM 258 C PHE A 20 25.154 -0.429 -0.377 1.00 0.00 C ATOM 259 O PHE A 20 24.414 -1.380 -0.131 1.00 0.00 O ATOM 260 CB PHE A 20 24.649 1.778 -1.435 1.00 0.00 C ATOM 261 CG PHE A 20 24.697 2.545 -2.734 1.00 0.00 C ATOM 262 CD1 PHE A 20 23.514 2.820 -3.428 1.00 0.00 C ATOM 263 CD2 PHE A 20 25.926 2.978 -3.245 1.00 0.00 C ATOM 264 CE1 PHE A 20 23.559 3.528 -4.635 1.00 0.00 C ATOM 265 CE2 PHE A 20 25.972 3.687 -4.452 1.00 0.00 C ATOM 266 CZ PHE A 20 24.788 3.961 -5.146 1.00 0.00 C ATOM 0 H PHE A 20 23.078 -0.210 -2.183 1.00 0.00 H new ATOM 0 HA PHE A 20 25.991 0.312 -2.213 1.00 0.00 H new ATOM 0 HB2 PHE A 20 23.649 1.831 -1.005 1.00 0.00 H new ATOM 0 HB3 PHE A 20 25.331 2.224 -0.711 1.00 0.00 H new ATOM 0 HD1 PHE A 20 22.566 2.486 -3.033 1.00 0.00 H new ATOM 0 HD2 PHE A 20 26.839 2.765 -2.709 1.00 0.00 H new ATOM 0 HE1 PHE A 20 22.646 3.740 -5.171 1.00 0.00 H new ATOM 0 HE2 PHE A 20 26.920 4.022 -4.847 1.00 0.00 H new ATOM 0 HZ PHE A 20 24.823 4.507 -6.077 1.00 0.00 H new ATOM 276 N CYS A 21 26.091 -0.012 0.449 1.00 0.00 N ATOM 277 CA CYS A 21 26.301 -0.661 1.740 1.00 0.00 C ATOM 278 C CYS A 21 26.453 -2.168 1.561 1.00 0.00 C ATOM 279 O CYS A 21 25.935 -2.899 2.389 1.00 0.00 O ATOM 280 CB CYS A 21 25.116 -0.375 2.670 1.00 0.00 C ATOM 281 SG CYS A 21 23.766 -1.521 2.299 1.00 0.00 S ATOM 282 OXT CYS A 21 27.085 -2.570 0.597 1.00 0.00 O ATOM 0 H CYS A 21 26.719 0.768 0.257 1.00 0.00 H new ATOM 0 HA CYS A 21 27.214 -0.262 2.181 1.00 0.00 H new ATOM 0 HB2 CYS A 21 25.423 -0.482 3.710 1.00 0.00 H new ATOM 0 HB3 CYS A 21 24.779 0.654 2.542 1.00 0.00 H new ATOM 0 HG CYS A 21 23.782 -1.815 1.033 1.00 0.00 H new