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+ -149:sc= -2.38! (180deg=-3.66!) USER MOD Single : A 21 CYS SG : rot -27:sc= -1.19! USER MOD ----------------------------------------------------------------- ATOM 91 N ILE A 8 10.657 3.119 4.898 1.00 0.00 N ATOM 92 CA ILE A 8 11.811 3.901 5.332 1.00 0.00 C ATOM 93 C ILE A 8 12.975 2.986 5.701 1.00 0.00 C ATOM 94 O ILE A 8 14.118 3.241 5.322 1.00 0.00 O ATOM 95 CB ILE A 8 11.433 4.763 6.537 1.00 0.00 C ATOM 96 CG1 ILE A 8 10.443 5.844 6.098 1.00 0.00 C ATOM 97 CG2 ILE A 8 12.688 5.422 7.109 1.00 0.00 C ATOM 98 CD1 ILE A 8 9.857 6.531 7.332 1.00 0.00 C ATOM 0 HA ILE A 8 12.120 4.544 4.508 1.00 0.00 H new ATOM 0 HB ILE A 8 10.973 4.137 7.302 1.00 0.00 H new ATOM 0 HG12 ILE A 8 10.945 6.576 5.465 1.00 0.00 H new ATOM 0 HG13 ILE A 8 9.645 5.401 5.502 1.00 0.00 H new ATOM 0 HG21 ILE A 8 12.417 6.036 7.968 1.00 0.00 H new ATOM 0 HG22 ILE A 8 13.393 4.652 7.422 1.00 0.00 H new ATOM 0 HG23 ILE A 8 13.150 6.049 6.346 1.00 0.00 H new ATOM 0 HD11 ILE A 8 9.152 7.301 7.019 1.00 0.00 H new ATOM 0 HD12 ILE A 8 9.341 5.795 7.948 1.00 0.00 H new ATOM 0 HD13 ILE A 8 10.660 6.988 7.910 1.00 0.00 H new ATOM 110 N GLY A 9 12.679 1.920 6.436 1.00 0.00 N ATOM 111 CA GLY A 9 13.715 0.978 6.840 1.00 0.00 C ATOM 112 C GLY A 9 14.021 -0.009 5.718 1.00 0.00 C ATOM 113 O GLY A 9 15.180 -0.222 5.361 1.00 0.00 O ATOM 0 H GLY A 9 11.740 1.688 6.761 1.00 0.00 H new ATOM 0 HA2 GLY A 9 14.621 1.521 7.109 1.00 0.00 H new ATOM 0 HA3 GLY A 9 13.392 0.436 7.729 1.00 0.00 H new ATOM 117 N LEU A 10 12.970 -0.609 5.172 1.00 0.00 N ATOM 118 CA LEU A 10 13.119 -1.578 4.092 1.00 0.00 C ATOM 119 C LEU A 10 13.690 -0.917 2.840 1.00 0.00 C ATOM 120 O LEU A 10 14.553 -1.481 2.169 1.00 0.00 O ATOM 121 CB LEU A 10 11.762 -2.230 3.785 1.00 0.00 C ATOM 122 CG LEU A 10 11.070 -1.506 2.626 1.00 0.00 C ATOM 123 CD1 LEU A 10 11.705 -1.931 1.301 1.00 0.00 C ATOM 124 CD2 LEU A 10 9.583 -1.871 2.616 1.00 0.00 C ATOM 0 H LEU A 10 12.006 -0.442 5.459 1.00 0.00 H new ATOM 0 HA LEU A 10 13.820 -2.349 4.412 1.00 0.00 H new ATOM 0 HB2 LEU A 10 11.905 -3.280 3.532 1.00 0.00 H new ATOM 0 HB3 LEU A 10 11.128 -2.199 4.671 1.00 0.00 H new ATOM 0 HG LEU A 10 11.183 -0.429 2.752 1.00 0.00 H new ATOM 0 HD11 LEU A 10 11.211 -1.414 0.478 1.00 0.00 H new ATOM 0 HD12 LEU A 10 12.764 -1.674 1.306 1.00 0.00 H new ATOM 0 HD13 LEU A 10 11.593 -3.008 1.173 1.00 0.00 H new ATOM 0 HD21 LEU A 10 9.088 -1.357 1.792 1.00 0.00 H new ATOM 0 HD22 LEU A 10 9.474 -2.948 2.490 1.00 0.00 H new ATOM 0 HD23 LEU A 10 9.128 -1.568 3.559 1.00 0.00 H new ATOM 136 N GLY A 11 13.208 0.283 2.533 1.00 0.00 N ATOM 137 CA GLY A 11 13.686 1.007 1.360 1.00 0.00 C ATOM 138 C GLY A 11 15.162 1.328 1.502 1.00 0.00 C ATOM 139 O GLY A 11 15.912 1.307 0.530 1.00 0.00 O ATOM 0 H GLY A 11 12.494 0.771 3.074 1.00 0.00 H new ATOM 0 HA2 GLY A 11 13.522 0.409 0.464 1.00 0.00 H new ATOM 0 HA3 GLY A 11 13.117 1.929 1.237 1.00 0.00 H new ATOM 143 N VAL A 12 15.576 1.614 2.724 1.00 0.00 N ATOM 144 CA VAL A 12 16.969 1.928 2.983 1.00 0.00 C ATOM 145 C VAL A 12 17.848 0.746 2.597 1.00 0.00 C ATOM 146 O VAL A 12 18.858 0.906 1.916 1.00 0.00 O ATOM 147 CB VAL A 12 17.147 2.247 4.467 1.00 0.00 C ATOM 148 CG1 VAL A 12 18.627 2.195 4.828 1.00 0.00 C ATOM 149 CG2 VAL A 12 16.604 3.646 4.756 1.00 0.00 C ATOM 0 H VAL A 12 14.973 1.635 3.546 1.00 0.00 H new ATOM 0 HA VAL A 12 17.263 2.793 2.388 1.00 0.00 H new ATOM 0 HB VAL A 12 16.603 1.513 5.062 1.00 0.00 H new ATOM 0 HG11 VAL A 12 18.752 2.423 5.887 1.00 0.00 H new ATOM 0 HG12 VAL A 12 19.017 1.198 4.623 1.00 0.00 H new ATOM 0 HG13 VAL A 12 19.173 2.927 4.233 1.00 0.00 H new ATOM 0 HG21 VAL A 12 16.731 3.874 5.814 1.00 0.00 H new ATOM 0 HG22 VAL A 12 17.148 4.378 4.159 1.00 0.00 H new ATOM 0 HG23 VAL A 12 15.545 3.685 4.501 1.00 0.00 H new ATOM 159 N GLY A 13 17.448 -0.447 3.019 1.00 0.00 N ATOM 160 CA GLY A 13 18.206 -1.646 2.691 1.00 0.00 C ATOM 161 C GLY A 13 18.179 -1.904 1.188 1.00 0.00 C ATOM 162 O GLY A 13 19.176 -2.317 0.599 1.00 0.00 O ATOM 0 H GLY A 13 16.613 -0.609 3.582 1.00 0.00 H new ATOM 0 HA2 GLY A 13 19.237 -1.535 3.028 1.00 0.00 H new ATOM 0 HA3 GLY A 13 17.789 -2.503 3.220 1.00 0.00 H new ATOM 166 N ALA A 14 17.030 -1.651 0.572 1.00 0.00 N ATOM 167 CA ALA A 14 16.880 -1.852 -0.863 1.00 0.00 C ATOM 168 C ALA A 14 17.689 -0.819 -1.635 1.00 0.00 C ATOM 169 O ALA A 14 18.287 -1.121 -2.668 1.00 0.00 O ATOM 170 CB ALA A 14 15.404 -1.736 -1.246 1.00 0.00 C ATOM 0 H ALA A 14 16.192 -1.308 1.042 1.00 0.00 H new ATOM 0 HA ALA A 14 17.248 -2.846 -1.116 1.00 0.00 H new ATOM 0 HB1 ALA A 14 15.294 -1.887 -2.320 1.00 0.00 H new ATOM 0 HB2 ALA A 14 14.829 -2.493 -0.713 1.00 0.00 H new ATOM 0 HB3 ALA A 14 15.036 -0.746 -0.979 1.00 0.00 H new ATOM 176 N LEU A 15 17.684 0.406 -1.126 1.00 0.00 N ATOM 177 CA LEU A 15 18.400 1.503 -1.763 1.00 0.00 C ATOM 178 C LEU A 15 19.829 1.593 -1.262 1.00 0.00 C ATOM 179 O LEU A 15 20.784 1.487 -2.031 1.00 0.00 O ATOM 180 CB LEU A 15 17.690 2.809 -1.433 1.00 0.00 C ATOM 181 CG LEU A 15 16.200 2.644 -1.686 1.00 0.00 C ATOM 182 CD1 LEU A 15 15.428 3.618 -0.801 1.00 0.00 C ATOM 183 CD2 LEU A 15 15.893 2.933 -3.157 1.00 0.00 C ATOM 0 H LEU A 15 17.191 0.665 -0.272 1.00 0.00 H new ATOM 0 HA LEU A 15 18.417 1.324 -2.838 1.00 0.00 H new ATOM 0 HB2 LEU A 15 17.867 3.080 -0.392 1.00 0.00 H new ATOM 0 HB3 LEU A 15 18.088 3.618 -2.045 1.00 0.00 H new ATOM 0 HG LEU A 15 15.901 1.622 -1.451 1.00 0.00 H new ATOM 0 HD11 LEU A 15 14.359 3.503 -0.980 1.00 0.00 H new ATOM 0 HD12 LEU A 15 15.646 3.409 0.246 1.00 0.00 H new ATOM 0 HD13 LEU A 15 15.727 4.639 -1.037 1.00 0.00 H new ATOM 0 HD21 LEU A 15 14.824 2.814 -3.336 1.00 0.00 H new ATOM 0 HD22 LEU A 15 16.190 3.954 -3.397 1.00 0.00 H new ATOM 0 HD23 LEU A 15 16.446 2.237 -3.788 1.00 0.00 H new ATOM 195 N PHE A 16 19.960 1.810 0.037 1.00 0.00 N ATOM 196 CA PHE A 16 21.266 1.940 0.655 1.00 0.00 C ATOM 197 C PHE A 16 21.949 0.587 0.781 1.00 0.00 C ATOM 198 O PHE A 16 23.172 0.493 0.709 1.00 0.00 O ATOM 199 CB PHE A 16 21.104 2.562 2.036 1.00 0.00 C ATOM 200 CG PHE A 16 22.442 2.596 2.728 1.00 0.00 C ATOM 201 CD1 PHE A 16 23.345 3.631 2.462 1.00 0.00 C ATOM 202 CD2 PHE A 16 22.781 1.583 3.630 1.00 0.00 C ATOM 203 CE1 PHE A 16 24.590 3.653 3.102 1.00 0.00 C ATOM 204 CE2 PHE A 16 24.025 1.604 4.271 1.00 0.00 C ATOM 205 CZ PHE A 16 24.930 2.640 4.006 1.00 0.00 C ATOM 0 H PHE A 16 19.176 1.900 0.683 1.00 0.00 H new ATOM 0 HA PHE A 16 21.888 2.577 0.026 1.00 0.00 H new ATOM 0 HB2 PHE A 16 20.702 3.571 1.948 1.00 0.00 H new ATOM 0 HB3 PHE A 16 20.391 1.985 2.626 1.00 0.00 H new ATOM 0 HD1 PHE A 16 23.082 4.412 1.764 1.00 0.00 H new ATOM 0 HD2 PHE A 16 22.083 0.784 3.832 1.00 0.00 H new ATOM 0 HE1 PHE A 16 25.288 4.452 2.898 1.00 0.00 H new ATOM 0 HE2 PHE A 16 24.287 0.823 4.969 1.00 0.00 H new ATOM 0 HZ PHE A 16 25.891 2.657 4.499 1.00 0.00 H new ATOM 224 N ALA A 18 21.405 -1.797 -1.325 1.00 0.00 N ATOM 225 CA ALA A 18 21.593 -2.290 -2.691 1.00 0.00 C ATOM 226 C ALA A 18 23.026 -2.108 -3.204 1.00 0.00 C ATOM 227 O ALA A 18 23.570 -3.009 -3.842 1.00 0.00 O ATOM 228 CB ALA A 18 20.630 -1.564 -3.632 1.00 0.00 C ATOM 0 HA ALA A 18 21.389 -3.361 -2.671 1.00 0.00 H new ATOM 0 HB1 ALA A 18 20.769 -1.931 -4.649 1.00 0.00 H new ATOM 0 HB2 ALA A 18 19.603 -1.750 -3.317 1.00 0.00 H new ATOM 0 HB3 ALA A 18 20.830 -0.493 -3.602 1.00 0.00 H new ATOM 234 N LYS A 19 23.642 -0.960 -2.928 1.00 0.00 N ATOM 235 CA LYS A 19 25.009 -0.730 -3.386 1.00 0.00 C ATOM 236 C LYS A 19 25.970 -0.916 -2.231 1.00 0.00 C ATOM 237 O LYS A 19 27.080 -1.421 -2.393 1.00 0.00 O ATOM 238 CB LYS A 19 25.156 0.673 -3.982 1.00 0.00 C ATOM 239 CG LYS A 19 24.563 1.717 -3.035 1.00 0.00 C ATOM 240 CD LYS A 19 23.366 2.386 -3.713 1.00 0.00 C ATOM 241 CE LYS A 19 23.106 3.748 -3.066 1.00 0.00 C ATOM 242 NZ LYS A 19 22.841 3.565 -1.613 1.00 0.00 N1+ ATOM 0 H LYS A 19 23.227 -0.191 -2.402 1.00 0.00 H new ATOM 0 HA LYS A 19 25.243 -1.453 -4.168 1.00 0.00 H new ATOM 0 HB2 LYS A 19 26.209 0.891 -4.161 1.00 0.00 H new ATOM 0 HB3 LYS A 19 24.652 0.720 -4.947 1.00 0.00 H new ATOM 0 HG2 LYS A 19 24.252 1.245 -2.103 1.00 0.00 H new ATOM 0 HG3 LYS A 19 25.315 2.463 -2.779 1.00 0.00 H new ATOM 0 HD2 LYS A 19 23.561 2.509 -4.778 1.00 0.00 H new ATOM 0 HD3 LYS A 19 22.483 1.754 -3.621 1.00 0.00 H new ATOM 0 HE2 LYS A 19 23.967 4.401 -3.210 1.00 0.00 H new ATOM 0 HE3 LYS A 19 22.255 4.233 -3.544 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 22.187 4.304 -1.284 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 22.415 2.630 -1.453 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 23.735 3.634 -1.086 1.00 0.00 H new ATOM 256 N PHE A 20 25.508 -0.525 -1.056 1.00 0.00 N ATOM 257 CA PHE A 20 26.290 -0.663 0.151 1.00 0.00 C ATOM 258 C PHE A 20 25.823 -1.903 0.890 1.00 0.00 C ATOM 259 O PHE A 20 24.876 -2.564 0.469 1.00 0.00 O ATOM 260 CB PHE A 20 26.132 0.570 1.045 1.00 0.00 C ATOM 261 CG PHE A 20 26.594 1.797 0.297 1.00 0.00 C ATOM 262 CD1 PHE A 20 25.660 2.610 -0.354 1.00 0.00 C ATOM 263 CD2 PHE A 20 27.955 2.121 0.252 1.00 0.00 C ATOM 264 CE1 PHE A 20 26.085 3.747 -1.049 1.00 0.00 C ATOM 265 CE2 PHE A 20 28.382 3.259 -0.443 1.00 0.00 C ATOM 266 CZ PHE A 20 27.446 4.071 -1.094 1.00 0.00 C ATOM 0 H PHE A 20 24.588 -0.107 -0.916 1.00 0.00 H new ATOM 0 HA PHE A 20 27.344 -0.755 -0.110 1.00 0.00 H new ATOM 0 HB2 PHE A 20 25.090 0.684 1.344 1.00 0.00 H new ATOM 0 HB3 PHE A 20 26.714 0.447 1.958 1.00 0.00 H new ATOM 0 HD1 PHE A 20 24.610 2.360 -0.320 1.00 0.00 H new ATOM 0 HD2 PHE A 20 28.676 1.493 0.754 1.00 0.00 H new ATOM 0 HE1 PHE A 20 25.363 4.375 -1.551 1.00 0.00 H new ATOM 0 HE2 PHE A 20 29.432 3.510 -0.477 1.00 0.00 H new ATOM 0 HZ PHE A 20 27.774 4.948 -1.632 1.00 0.00 H new ATOM 276 N CYS A 21 26.494 -2.223 1.976 1.00 0.00 N ATOM 277 CA CYS A 21 26.132 -3.394 2.763 1.00 0.00 C ATOM 278 C CYS A 21 26.020 -4.626 1.868 1.00 0.00 C ATOM 279 O CYS A 21 25.400 -5.587 2.291 1.00 0.00 O ATOM 280 CB CYS A 21 24.792 -3.147 3.465 1.00 0.00 C ATOM 281 SG CYS A 21 23.433 -3.510 2.323 1.00 0.00 S ATOM 282 OXT CYS A 21 26.556 -4.588 0.773 1.00 0.00 O ATOM 0 H CYS A 21 27.289 -1.696 2.337 1.00 0.00 H new ATOM 0 HA CYS A 21 26.909 -3.570 3.506 1.00 0.00 H new ATOM 0 HB2 CYS A 21 24.713 -3.776 4.352 1.00 0.00 H new ATOM 0 HB3 CYS A 21 24.731 -2.112 3.801 1.00 0.00 H new ATOM 0 HG CYS A 21 23.834 -3.327 1.100 1.00 0.00 H new