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+ -163:sc= 1.24 (180deg=0.661) USER MOD Single : A 21 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 91 N ILE A 8 10.474 2.535 4.459 1.00 0.00 N ATOM 92 CA ILE A 8 11.117 3.812 4.759 1.00 0.00 C ATOM 93 C ILE A 8 12.341 3.624 5.655 1.00 0.00 C ATOM 94 O ILE A 8 13.385 4.235 5.429 1.00 0.00 O ATOM 95 CB ILE A 8 10.118 4.744 5.448 1.00 0.00 C ATOM 96 CG1 ILE A 8 9.023 5.137 4.455 1.00 0.00 C ATOM 97 CG2 ILE A 8 10.844 6.003 5.930 1.00 0.00 C ATOM 98 CD1 ILE A 8 7.876 5.820 5.203 1.00 0.00 C ATOM 0 HA ILE A 8 11.448 4.251 3.818 1.00 0.00 H new ATOM 0 HB ILE A 8 9.671 4.233 6.301 1.00 0.00 H new ATOM 0 HG12 ILE A 8 9.428 5.808 3.698 1.00 0.00 H new ATOM 0 HG13 ILE A 8 8.656 4.253 3.934 1.00 0.00 H new ATOM 0 HG21 ILE A 8 10.133 6.668 6.421 1.00 0.00 H new ATOM 0 HG22 ILE A 8 11.627 5.724 6.635 1.00 0.00 H new ATOM 0 HG23 ILE A 8 11.290 6.515 5.077 1.00 0.00 H new ATOM 0 HD11 ILE A 8 7.096 6.100 4.495 1.00 0.00 H new ATOM 0 HD12 ILE A 8 7.465 5.134 5.944 1.00 0.00 H new ATOM 0 HD13 ILE A 8 8.249 6.713 5.704 1.00 0.00 H new ATOM 110 N GLY A 9 12.202 2.786 6.678 1.00 0.00 N ATOM 111 CA GLY A 9 13.303 2.541 7.607 1.00 0.00 C ATOM 112 C GLY A 9 14.283 1.514 7.049 1.00 0.00 C ATOM 113 O GLY A 9 15.146 1.840 6.234 1.00 0.00 O ATOM 0 H GLY A 9 11.347 2.269 6.885 1.00 0.00 H new ATOM 0 HA2 GLY A 9 13.827 3.475 7.807 1.00 0.00 H new ATOM 0 HA3 GLY A 9 12.906 2.188 8.559 1.00 0.00 H new ATOM 117 N LEU A 10 14.140 0.271 7.495 1.00 0.00 N ATOM 118 CA LEU A 10 15.013 -0.804 7.039 1.00 0.00 C ATOM 119 C LEU A 10 14.900 -0.988 5.531 1.00 0.00 C ATOM 120 O LEU A 10 15.831 -1.466 4.881 1.00 0.00 O ATOM 121 CB LEU A 10 14.685 -2.112 7.788 1.00 0.00 C ATOM 122 CG LEU A 10 13.669 -2.976 7.019 1.00 0.00 C ATOM 123 CD1 LEU A 10 12.446 -2.137 6.638 1.00 0.00 C ATOM 124 CD2 LEU A 10 14.316 -3.558 5.757 1.00 0.00 C ATOM 0 H LEU A 10 13.431 -0.016 8.169 1.00 0.00 H new ATOM 0 HA LEU A 10 16.045 -0.534 7.262 1.00 0.00 H new ATOM 0 HB2 LEU A 10 15.602 -2.681 7.943 1.00 0.00 H new ATOM 0 HB3 LEU A 10 14.287 -1.875 8.775 1.00 0.00 H new ATOM 0 HG LEU A 10 13.351 -3.796 7.663 1.00 0.00 H new ATOM 0 HD11 LEU A 10 11.734 -2.758 6.095 1.00 0.00 H new ATOM 0 HD12 LEU A 10 11.975 -1.750 7.541 1.00 0.00 H new ATOM 0 HD13 LEU A 10 12.758 -1.305 6.007 1.00 0.00 H new ATOM 0 HD21 LEU A 10 13.587 -4.167 5.222 1.00 0.00 H new ATOM 0 HD22 LEU A 10 14.653 -2.746 5.113 1.00 0.00 H new ATOM 0 HD23 LEU A 10 15.169 -4.176 6.037 1.00 0.00 H new ATOM 136 N GLY A 11 13.750 -0.624 4.983 1.00 0.00 N ATOM 137 CA GLY A 11 13.512 -0.766 3.557 1.00 0.00 C ATOM 138 C GLY A 11 14.695 -0.259 2.744 1.00 0.00 C ATOM 139 O GLY A 11 14.920 -0.706 1.619 1.00 0.00 O ATOM 0 H GLY A 11 12.968 -0.228 5.505 1.00 0.00 H new ATOM 0 HA2 GLY A 11 13.328 -1.814 3.320 1.00 0.00 H new ATOM 0 HA3 GLY A 11 12.614 -0.214 3.279 1.00 0.00 H new ATOM 143 N VAL A 12 15.451 0.671 3.318 1.00 0.00 N ATOM 144 CA VAL A 12 16.608 1.225 2.628 1.00 0.00 C ATOM 145 C VAL A 12 17.608 0.121 2.324 1.00 0.00 C ATOM 146 O VAL A 12 18.225 0.113 1.265 1.00 0.00 O ATOM 147 CB VAL A 12 17.280 2.288 3.497 1.00 0.00 C ATOM 148 CG1 VAL A 12 17.937 1.622 4.707 1.00 0.00 C ATOM 149 CG2 VAL A 12 18.346 3.019 2.680 1.00 0.00 C ATOM 0 H VAL A 12 15.285 1.053 4.249 1.00 0.00 H new ATOM 0 HA VAL A 12 16.273 1.680 1.696 1.00 0.00 H new ATOM 0 HB VAL A 12 16.529 3.001 3.838 1.00 0.00 H new ATOM 0 HG11 VAL A 12 18.416 2.382 5.325 1.00 0.00 H new ATOM 0 HG12 VAL A 12 17.179 1.102 5.293 1.00 0.00 H new ATOM 0 HG13 VAL A 12 18.686 0.907 4.367 1.00 0.00 H new ATOM 0 HG21 VAL A 12 18.824 3.777 3.301 1.00 0.00 H new ATOM 0 HG22 VAL A 12 19.095 2.305 2.337 1.00 0.00 H new ATOM 0 HG23 VAL A 12 17.880 3.497 1.819 1.00 0.00 H new ATOM 159 N GLY A 13 17.765 -0.808 3.260 1.00 0.00 N ATOM 160 CA GLY A 13 18.698 -1.912 3.072 1.00 0.00 C ATOM 161 C GLY A 13 18.287 -2.779 1.884 1.00 0.00 C ATOM 162 O GLY A 13 19.123 -3.205 1.090 1.00 0.00 O ATOM 0 H GLY A 13 17.264 -0.819 4.148 1.00 0.00 H new ATOM 0 HA2 GLY A 13 19.702 -1.521 2.911 1.00 0.00 H new ATOM 0 HA3 GLY A 13 18.734 -2.520 3.976 1.00 0.00 H new ATOM 166 N ALA A 14 16.992 -3.035 1.760 1.00 0.00 N ATOM 167 CA ALA A 14 16.499 -3.847 0.655 1.00 0.00 C ATOM 168 C ALA A 14 16.651 -3.092 -0.659 1.00 0.00 C ATOM 169 O ALA A 14 16.994 -3.670 -1.690 1.00 0.00 O ATOM 170 CB ALA A 14 15.030 -4.202 0.879 1.00 0.00 C ATOM 0 H ALA A 14 16.273 -2.698 2.400 1.00 0.00 H new ATOM 0 HA ALA A 14 17.085 -4.765 0.608 1.00 0.00 H new ATOM 0 HB1 ALA A 14 14.671 -4.809 0.048 1.00 0.00 H new ATOM 0 HB2 ALA A 14 14.929 -4.763 1.808 1.00 0.00 H new ATOM 0 HB3 ALA A 14 14.440 -3.288 0.942 1.00 0.00 H new ATOM 176 N LEU A 15 16.390 -1.794 -0.604 1.00 0.00 N ATOM 177 CA LEU A 15 16.489 -0.940 -1.780 1.00 0.00 C ATOM 178 C LEU A 15 17.899 -0.374 -1.920 1.00 0.00 C ATOM 179 O LEU A 15 18.645 -0.745 -2.826 1.00 0.00 O ATOM 180 CB LEU A 15 15.464 0.197 -1.659 1.00 0.00 C ATOM 181 CG LEU A 15 15.982 1.473 -2.334 1.00 0.00 C ATOM 182 CD1 LEU A 15 14.910 2.028 -3.269 1.00 0.00 C ATOM 183 CD2 LEU A 15 16.313 2.514 -1.264 1.00 0.00 C ATOM 0 H LEU A 15 16.107 -1.307 0.246 1.00 0.00 H new ATOM 0 HA LEU A 15 16.277 -1.530 -2.672 1.00 0.00 H new ATOM 0 HB2 LEU A 15 14.523 -0.106 -2.118 1.00 0.00 H new ATOM 0 HB3 LEU A 15 15.257 0.395 -0.607 1.00 0.00 H new ATOM 0 HG LEU A 15 16.879 1.242 -2.909 1.00 0.00 H new ATOM 0 HD11 LEU A 15 15.279 2.935 -3.748 1.00 0.00 H new ATOM 0 HD12 LEU A 15 14.672 1.286 -4.031 1.00 0.00 H new ATOM 0 HD13 LEU A 15 14.012 2.260 -2.696 1.00 0.00 H new ATOM 0 HD21 LEU A 15 16.681 3.422 -1.741 1.00 0.00 H new ATOM 0 HD22 LEU A 15 15.415 2.744 -0.690 1.00 0.00 H new ATOM 0 HD23 LEU A 15 17.079 2.119 -0.596 1.00 0.00 H new ATOM 195 N PHE A 16 18.247 0.539 -1.024 1.00 0.00 N ATOM 196 CA PHE A 16 19.558 1.174 -1.057 1.00 0.00 C ATOM 197 C PHE A 16 20.648 0.225 -0.571 1.00 0.00 C ATOM 198 O PHE A 16 21.802 0.337 -0.983 1.00 0.00 O ATOM 199 CB PHE A 16 19.549 2.426 -0.179 1.00 0.00 C ATOM 200 CG PHE A 16 19.688 3.653 -1.046 1.00 0.00 C ATOM 201 CD1 PHE A 16 19.067 3.703 -2.298 1.00 0.00 C ATOM 202 CD2 PHE A 16 20.443 4.742 -0.595 1.00 0.00 C ATOM 203 CE1 PHE A 16 19.198 4.842 -3.100 1.00 0.00 C ATOM 204 CE2 PHE A 16 20.576 5.883 -1.396 1.00 0.00 C ATOM 205 CZ PHE A 16 19.954 5.933 -2.650 1.00 0.00 C ATOM 0 H PHE A 16 17.642 0.856 -0.267 1.00 0.00 H new ATOM 0 HA PHE A 16 19.773 1.444 -2.091 1.00 0.00 H new ATOM 0 HB2 PHE A 16 18.622 2.475 0.392 1.00 0.00 H new ATOM 0 HB3 PHE A 16 20.366 2.383 0.542 1.00 0.00 H new ATOM 0 HD1 PHE A 16 18.486 2.862 -2.646 1.00 0.00 H new ATOM 0 HD2 PHE A 16 20.923 4.702 0.371 1.00 0.00 H new ATOM 0 HE1 PHE A 16 18.716 4.880 -4.066 1.00 0.00 H new ATOM 0 HE2 PHE A 16 21.158 6.724 -1.047 1.00 0.00 H new ATOM 0 HZ PHE A 16 20.057 6.812 -3.270 1.00 0.00 H new ATOM 224 N ALA A 18 21.044 -2.570 -1.404 1.00 0.00 N ATOM 225 CA ALA A 18 21.450 -3.406 -2.523 1.00 0.00 C ATOM 226 C ALA A 18 22.735 -2.884 -3.156 1.00 0.00 C ATOM 227 O ALA A 18 23.648 -3.659 -3.440 1.00 0.00 O ATOM 228 CB ALA A 18 20.338 -3.433 -3.574 1.00 0.00 C ATOM 0 HA ALA A 18 21.633 -4.414 -2.150 1.00 0.00 H new ATOM 0 HB1 ALA A 18 20.644 -4.060 -4.412 1.00 0.00 H new ATOM 0 HB2 ALA A 18 19.428 -3.838 -3.131 1.00 0.00 H new ATOM 0 HB3 ALA A 18 20.148 -2.420 -3.929 1.00 0.00 H new ATOM 234 N LYS A 19 22.817 -1.571 -3.373 1.00 0.00 N ATOM 235 CA LYS A 19 24.021 -0.999 -3.965 1.00 0.00 C ATOM 236 C LYS A 19 24.851 -0.223 -2.942 1.00 0.00 C ATOM 237 O LYS A 19 26.080 -0.296 -2.944 1.00 0.00 O ATOM 238 CB LYS A 19 23.636 -0.064 -5.113 1.00 0.00 C ATOM 239 CG LYS A 19 22.326 0.654 -4.774 1.00 0.00 C ATOM 240 CD LYS A 19 21.144 -0.294 -4.998 1.00 0.00 C ATOM 241 CE LYS A 19 20.105 0.391 -5.884 1.00 0.00 C ATOM 242 NZ LYS A 19 18.951 0.829 -5.050 1.00 0.00 N1+ ATOM 0 H LYS A 19 22.082 -0.899 -3.153 1.00 0.00 H new ATOM 0 HA LYS A 19 24.629 -1.825 -4.334 1.00 0.00 H new ATOM 0 HB2 LYS A 19 24.428 0.665 -5.283 1.00 0.00 H new ATOM 0 HB3 LYS A 19 23.522 -0.633 -6.036 1.00 0.00 H new ATOM 0 HG2 LYS A 19 22.343 0.991 -3.738 1.00 0.00 H new ATOM 0 HG3 LYS A 19 22.215 1.542 -5.396 1.00 0.00 H new ATOM 0 HD2 LYS A 19 21.487 -1.216 -5.467 1.00 0.00 H new ATOM 0 HD3 LYS A 19 20.698 -0.569 -4.042 1.00 0.00 H new ATOM 0 HE2 LYS A 19 20.550 1.249 -6.387 1.00 0.00 H new ATOM 0 HE3 LYS A 19 19.766 -0.294 -6.661 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 18.135 1.027 -5.663 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 18.704 0.076 -4.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 19.208 1.690 -4.527 1.00 0.00 H new ATOM 256 N PHE A 20 24.173 0.530 -2.077 1.00 0.00 N ATOM 257 CA PHE A 20 24.865 1.326 -1.066 1.00 0.00 C ATOM 258 C PHE A 20 24.269 1.092 0.319 1.00 0.00 C ATOM 259 O PHE A 20 23.083 1.336 0.532 1.00 0.00 O ATOM 260 CB PHE A 20 24.749 2.809 -1.424 1.00 0.00 C ATOM 261 CG PHE A 20 25.115 3.002 -2.876 1.00 0.00 C ATOM 262 CD1 PHE A 20 24.122 2.930 -3.859 1.00 0.00 C ATOM 263 CD2 PHE A 20 26.443 3.250 -3.239 1.00 0.00 C ATOM 264 CE1 PHE A 20 24.455 3.107 -5.206 1.00 0.00 C ATOM 265 CE2 PHE A 20 26.778 3.428 -4.587 1.00 0.00 C ATOM 266 CZ PHE A 20 25.783 3.355 -5.571 1.00 0.00 C ATOM 0 H PHE A 20 23.156 0.605 -2.056 1.00 0.00 H new ATOM 0 HA PHE A 20 25.912 1.024 -1.046 1.00 0.00 H new ATOM 0 HB2 PHE A 20 23.733 3.160 -1.243 1.00 0.00 H new ATOM 0 HB3 PHE A 20 25.408 3.401 -0.789 1.00 0.00 H new ATOM 0 HD1 PHE A 20 23.097 2.738 -3.577 1.00 0.00 H new ATOM 0 HD2 PHE A 20 27.209 3.304 -2.480 1.00 0.00 H new ATOM 0 HE1 PHE A 20 23.688 3.052 -5.964 1.00 0.00 H new ATOM 0 HE2 PHE A 20 27.803 3.621 -4.868 1.00 0.00 H new ATOM 0 HZ PHE A 20 26.041 3.490 -6.611 1.00 0.00 H new ATOM 276 N CYS A 21 25.088 0.643 1.263 1.00 0.00 N ATOM 277 CA CYS A 21 24.604 0.407 2.621 1.00 0.00 C ATOM 278 C CYS A 21 25.429 1.201 3.628 1.00 0.00 C ATOM 279 O CYS A 21 25.672 0.683 4.705 1.00 0.00 O ATOM 280 CB CYS A 21 24.677 -1.083 2.964 1.00 0.00 C ATOM 281 SG CYS A 21 23.019 -1.807 2.902 1.00 0.00 S ATOM 282 OXT CYS A 21 25.806 2.317 3.308 1.00 0.00 O ATOM 0 H CYS A 21 26.076 0.437 1.118 1.00 0.00 H new ATOM 0 HA CYS A 21 23.566 0.735 2.672 1.00 0.00 H new ATOM 0 HB2 CYS A 21 25.334 -1.596 2.262 1.00 0.00 H new ATOM 0 HB3 CYS A 21 25.105 -1.217 3.957 1.00 0.00 H new ATOM 0 HG CYS A 21 23.087 -3.072 3.192 1.00 0.00 H new