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+ -161:sc= 0.693 (180deg=0.383) USER MOD Single : A 21 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 91 N ILE A 8 10.817 3.020 4.192 1.00 0.00 N ATOM 92 CA ILE A 8 11.549 4.155 4.751 1.00 0.00 C ATOM 93 C ILE A 8 12.648 3.681 5.698 1.00 0.00 C ATOM 94 O ILE A 8 13.771 4.184 5.661 1.00 0.00 O ATOM 95 CB ILE A 8 10.590 5.076 5.507 1.00 0.00 C ATOM 96 CG1 ILE A 8 9.632 5.743 4.518 1.00 0.00 C ATOM 97 CG2 ILE A 8 11.389 6.151 6.247 1.00 0.00 C ATOM 98 CD1 ILE A 8 10.431 6.594 3.528 1.00 0.00 C ATOM 0 HA ILE A 8 12.008 4.701 3.927 1.00 0.00 H new ATOM 0 HB ILE A 8 10.018 4.489 6.226 1.00 0.00 H new ATOM 0 HG12 ILE A 8 9.059 4.985 3.983 1.00 0.00 H new ATOM 0 HG13 ILE A 8 8.915 6.366 5.053 1.00 0.00 H new ATOM 0 HG21 ILE A 8 10.705 6.807 6.785 1.00 0.00 H new ATOM 0 HG22 ILE A 8 12.069 5.676 6.954 1.00 0.00 H new ATOM 0 HG23 ILE A 8 11.963 6.737 5.529 1.00 0.00 H new ATOM 0 HD11 ILE A 8 9.749 7.069 2.823 1.00 0.00 H new ATOM 0 HD12 ILE A 8 10.984 7.361 4.071 1.00 0.00 H new ATOM 0 HD13 ILE A 8 11.130 5.959 2.984 1.00 0.00 H new ATOM 110 N GLY A 9 12.316 2.714 6.548 1.00 0.00 N ATOM 111 CA GLY A 9 13.284 2.186 7.505 1.00 0.00 C ATOM 112 C GLY A 9 14.207 1.175 6.843 1.00 0.00 C ATOM 113 O GLY A 9 15.221 1.539 6.249 1.00 0.00 O ATOM 0 H GLY A 9 11.393 2.283 6.594 1.00 0.00 H new ATOM 0 HA2 GLY A 9 13.873 3.004 7.921 1.00 0.00 H new ATOM 0 HA3 GLY A 9 12.759 1.715 8.337 1.00 0.00 H new ATOM 117 N LEU A 10 13.846 -0.097 6.937 1.00 0.00 N ATOM 118 CA LEU A 10 14.646 -1.149 6.337 1.00 0.00 C ATOM 119 C LEU A 10 14.718 -0.968 4.834 1.00 0.00 C ATOM 120 O LEU A 10 15.764 -1.175 4.226 1.00 0.00 O ATOM 121 CB LEU A 10 14.023 -2.504 6.656 1.00 0.00 C ATOM 122 CG LEU A 10 14.586 -3.576 5.719 1.00 0.00 C ATOM 123 CD1 LEU A 10 13.970 -3.434 4.320 1.00 0.00 C ATOM 124 CD2 LEU A 10 16.111 -3.441 5.630 1.00 0.00 C ATOM 0 H LEU A 10 13.009 -0.422 7.421 1.00 0.00 H new ATOM 0 HA LEU A 10 15.655 -1.100 6.745 1.00 0.00 H new ATOM 0 HB2 LEU A 10 14.228 -2.772 7.692 1.00 0.00 H new ATOM 0 HB3 LEU A 10 12.940 -2.449 6.549 1.00 0.00 H new ATOM 0 HG LEU A 10 14.334 -4.559 6.118 1.00 0.00 H new ATOM 0 HD11 LEU A 10 14.378 -4.202 3.663 1.00 0.00 H new ATOM 0 HD12 LEU A 10 12.888 -3.550 4.385 1.00 0.00 H new ATOM 0 HD13 LEU A 10 14.206 -2.449 3.917 1.00 0.00 H new ATOM 0 HD21 LEU A 10 16.506 -4.206 4.962 1.00 0.00 H new ATOM 0 HD22 LEU A 10 16.367 -2.455 5.243 1.00 0.00 H new ATOM 0 HD23 LEU A 10 16.546 -3.566 6.622 1.00 0.00 H new ATOM 136 N GLY A 11 13.587 -0.609 4.244 1.00 0.00 N ATOM 137 CA GLY A 11 13.508 -0.416 2.805 1.00 0.00 C ATOM 138 C GLY A 11 14.835 0.069 2.236 1.00 0.00 C ATOM 139 O GLY A 11 15.156 -0.193 1.076 1.00 0.00 O ATOM 0 H GLY A 11 12.711 -0.446 4.741 1.00 0.00 H new ATOM 0 HA2 GLY A 11 13.226 -1.353 2.326 1.00 0.00 H new ATOM 0 HA3 GLY A 11 12.726 0.308 2.576 1.00 0.00 H new ATOM 143 N VAL A 12 15.606 0.771 3.058 1.00 0.00 N ATOM 144 CA VAL A 12 16.899 1.280 2.623 1.00 0.00 C ATOM 145 C VAL A 12 17.789 0.130 2.169 1.00 0.00 C ATOM 146 O VAL A 12 18.430 0.209 1.127 1.00 0.00 O ATOM 147 CB VAL A 12 17.570 2.018 3.781 1.00 0.00 C ATOM 148 CG1 VAL A 12 17.940 1.015 4.877 1.00 0.00 C ATOM 149 CG2 VAL A 12 18.835 2.720 3.286 1.00 0.00 C ATOM 0 H VAL A 12 15.360 0.999 4.021 1.00 0.00 H new ATOM 0 HA VAL A 12 16.750 1.964 1.788 1.00 0.00 H new ATOM 0 HB VAL A 12 16.880 2.761 4.181 1.00 0.00 H new ATOM 0 HG11 VAL A 12 18.419 1.540 5.704 1.00 0.00 H new ATOM 0 HG12 VAL A 12 17.038 0.519 5.236 1.00 0.00 H new ATOM 0 HG13 VAL A 12 18.627 0.271 4.473 1.00 0.00 H new ATOM 0 HG21 VAL A 12 19.309 3.244 4.116 1.00 0.00 H new ATOM 0 HG22 VAL A 12 19.527 1.981 2.882 1.00 0.00 H new ATOM 0 HG23 VAL A 12 18.573 3.436 2.507 1.00 0.00 H new ATOM 159 N GLY A 13 17.817 -0.940 2.947 1.00 0.00 N ATOM 160 CA GLY A 13 18.624 -2.098 2.594 1.00 0.00 C ATOM 161 C GLY A 13 18.095 -2.750 1.318 1.00 0.00 C ATOM 162 O GLY A 13 18.854 -3.330 0.543 1.00 0.00 O ATOM 0 H GLY A 13 17.296 -1.032 3.819 1.00 0.00 H new ATOM 0 HA2 GLY A 13 19.662 -1.796 2.452 1.00 0.00 H new ATOM 0 HA3 GLY A 13 18.611 -2.820 3.411 1.00 0.00 H new ATOM 166 N ALA A 14 16.785 -2.661 1.113 1.00 0.00 N ATOM 167 CA ALA A 14 16.166 -3.255 -0.068 1.00 0.00 C ATOM 168 C ALA A 14 16.683 -2.601 -1.346 1.00 0.00 C ATOM 169 O ALA A 14 17.043 -3.285 -2.302 1.00 0.00 O ATOM 170 CB ALA A 14 14.645 -3.094 0.005 1.00 0.00 C ATOM 0 H ALA A 14 16.136 -2.188 1.742 1.00 0.00 H new ATOM 0 HA ALA A 14 16.425 -4.313 -0.090 1.00 0.00 H new ATOM 0 HB1 ALA A 14 14.189 -3.539 -0.879 1.00 0.00 H new ATOM 0 HB2 ALA A 14 14.269 -3.593 0.898 1.00 0.00 H new ATOM 0 HB3 ALA A 14 14.393 -2.034 0.049 1.00 0.00 H new ATOM 176 N LEU A 15 16.718 -1.272 -1.351 1.00 0.00 N ATOM 177 CA LEU A 15 17.194 -0.535 -2.516 1.00 0.00 C ATOM 178 C LEU A 15 18.608 -0.022 -2.281 1.00 0.00 C ATOM 179 O LEU A 15 19.485 -0.169 -3.133 1.00 0.00 O ATOM 180 CB LEU A 15 16.230 0.631 -2.816 1.00 0.00 C ATOM 181 CG LEU A 15 16.823 1.980 -2.377 1.00 0.00 C ATOM 182 CD1 LEU A 15 16.180 3.113 -3.186 1.00 0.00 C ATOM 183 CD2 LEU A 15 16.519 2.197 -0.895 1.00 0.00 C ATOM 0 H LEU A 15 16.425 -0.687 -0.568 1.00 0.00 H new ATOM 0 HA LEU A 15 17.220 -1.202 -3.378 1.00 0.00 H new ATOM 0 HB2 LEU A 15 16.012 0.659 -3.884 1.00 0.00 H new ATOM 0 HB3 LEU A 15 15.284 0.464 -2.301 1.00 0.00 H new ATOM 0 HG LEU A 15 17.900 1.976 -2.545 1.00 0.00 H new ATOM 0 HD11 LEU A 15 16.602 4.068 -2.873 1.00 0.00 H new ATOM 0 HD12 LEU A 15 16.377 2.960 -4.247 1.00 0.00 H new ATOM 0 HD13 LEU A 15 15.104 3.118 -3.014 1.00 0.00 H new ATOM 0 HD21 LEU A 15 16.936 3.152 -0.574 1.00 0.00 H new ATOM 0 HD22 LEU A 15 15.440 2.202 -0.742 1.00 0.00 H new ATOM 0 HD23 LEU A 15 16.964 1.392 -0.311 1.00 0.00 H new ATOM 195 N PHE A 16 18.811 0.587 -1.121 1.00 0.00 N ATOM 196 CA PHE A 16 20.114 1.134 -0.766 1.00 0.00 C ATOM 197 C PHE A 16 21.060 0.025 -0.334 1.00 0.00 C ATOM 198 O PHE A 16 22.270 0.105 -0.551 1.00 0.00 O ATOM 199 CB PHE A 16 19.961 2.151 0.367 1.00 0.00 C ATOM 200 CG PHE A 16 21.158 3.065 0.386 1.00 0.00 C ATOM 201 CD1 PHE A 16 21.446 3.854 -0.731 1.00 0.00 C ATOM 202 CD2 PHE A 16 21.974 3.126 1.520 1.00 0.00 C ATOM 203 CE1 PHE A 16 22.554 4.709 -0.716 1.00 0.00 C ATOM 204 CE2 PHE A 16 23.083 3.980 1.537 1.00 0.00 C ATOM 205 CZ PHE A 16 23.374 4.771 0.417 1.00 0.00 C ATOM 0 H PHE A 16 18.091 0.715 -0.410 1.00 0.00 H new ATOM 0 HA PHE A 16 20.532 1.628 -1.643 1.00 0.00 H new ATOM 0 HB2 PHE A 16 19.049 2.732 0.228 1.00 0.00 H new ATOM 0 HB3 PHE A 16 19.868 1.635 1.323 1.00 0.00 H new ATOM 0 HD1 PHE A 16 20.814 3.804 -1.605 1.00 0.00 H new ATOM 0 HD2 PHE A 16 21.749 2.515 2.382 1.00 0.00 H new ATOM 0 HE1 PHE A 16 22.776 5.321 -1.578 1.00 0.00 H new ATOM 0 HE2 PHE A 16 23.714 4.029 2.412 1.00 0.00 H new ATOM 0 HZ PHE A 16 24.231 5.428 0.428 1.00 0.00 H new ATOM 224 N ALA A 18 21.459 -2.547 -1.650 1.00 0.00 N ATOM 225 CA ALA A 18 22.009 -3.172 -2.842 1.00 0.00 C ATOM 226 C ALA A 18 23.423 -2.669 -3.135 1.00 0.00 C ATOM 227 O ALA A 18 24.318 -3.462 -3.426 1.00 0.00 O ATOM 228 CB ALA A 18 21.111 -2.858 -4.039 1.00 0.00 C ATOM 0 HA ALA A 18 22.055 -4.247 -2.670 1.00 0.00 H new ATOM 0 HB1 ALA A 18 21.521 -3.325 -4.934 1.00 0.00 H new ATOM 0 HB2 ALA A 18 20.109 -3.246 -3.854 1.00 0.00 H new ATOM 0 HB3 ALA A 18 21.062 -1.779 -4.184 1.00 0.00 H new ATOM 234 N LYS A 19 23.629 -1.354 -3.057 1.00 0.00 N ATOM 235 CA LYS A 19 24.952 -0.799 -3.322 1.00 0.00 C ATOM 236 C LYS A 19 25.640 -0.330 -2.043 1.00 0.00 C ATOM 237 O LYS A 19 26.843 -0.522 -1.869 1.00 0.00 O ATOM 238 CB LYS A 19 24.820 0.384 -4.279 1.00 0.00 C ATOM 239 CG LYS A 19 23.509 1.125 -3.997 1.00 0.00 C ATOM 240 CD LYS A 19 22.335 0.390 -4.656 1.00 0.00 C ATOM 241 CE LYS A 19 21.404 1.412 -5.312 1.00 0.00 C ATOM 242 NZ LYS A 19 20.314 1.774 -4.362 1.00 0.00 N1+ ATOM 0 H LYS A 19 22.913 -0.668 -2.818 1.00 0.00 H new ATOM 0 HA LYS A 19 25.562 -1.587 -3.764 1.00 0.00 H new ATOM 0 HB2 LYS A 19 25.666 1.060 -4.157 1.00 0.00 H new ATOM 0 HB3 LYS A 19 24.838 0.034 -5.311 1.00 0.00 H new ATOM 0 HG2 LYS A 19 23.346 1.195 -2.922 1.00 0.00 H new ATOM 0 HG3 LYS A 19 23.569 2.145 -4.378 1.00 0.00 H new ATOM 0 HD2 LYS A 19 22.704 -0.314 -5.402 1.00 0.00 H new ATOM 0 HD3 LYS A 19 21.790 -0.190 -3.911 1.00 0.00 H new ATOM 0 HE2 LYS A 19 21.966 2.303 -5.594 1.00 0.00 H new ATOM 0 HE3 LYS A 19 20.981 0.999 -6.227 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 19.523 2.198 -4.887 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 19.985 0.919 -3.870 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 20.673 2.458 -3.666 1.00 0.00 H new ATOM 256 N PHE A 20 24.868 0.300 -1.159 1.00 0.00 N ATOM 257 CA PHE A 20 25.415 0.805 0.096 1.00 0.00 C ATOM 258 C PHE A 20 24.564 0.351 1.274 1.00 0.00 C ATOM 259 O PHE A 20 23.369 0.632 1.322 1.00 0.00 O ATOM 260 CB PHE A 20 25.455 2.333 0.055 1.00 0.00 C ATOM 261 CG PHE A 20 26.076 2.776 -1.246 1.00 0.00 C ATOM 262 CD1 PHE A 20 25.266 2.959 -2.372 1.00 0.00 C ATOM 263 CD2 PHE A 20 27.455 3.006 -1.329 1.00 0.00 C ATOM 264 CE1 PHE A 20 25.833 3.372 -3.582 1.00 0.00 C ATOM 265 CE2 PHE A 20 28.023 3.420 -2.541 1.00 0.00 C ATOM 266 CZ PHE A 20 27.210 3.603 -3.667 1.00 0.00 C ATOM 0 H PHE A 20 23.871 0.471 -1.288 1.00 0.00 H new ATOM 0 HA PHE A 20 26.423 0.411 0.222 1.00 0.00 H new ATOM 0 HB2 PHE A 20 24.447 2.738 0.148 1.00 0.00 H new ATOM 0 HB3 PHE A 20 26.032 2.717 0.897 1.00 0.00 H new ATOM 0 HD1 PHE A 20 24.203 2.781 -2.307 1.00 0.00 H new ATOM 0 HD2 PHE A 20 28.080 2.864 -0.460 1.00 0.00 H new ATOM 0 HE1 PHE A 20 25.207 3.513 -4.451 1.00 0.00 H new ATOM 0 HE2 PHE A 20 29.086 3.598 -2.607 1.00 0.00 H new ATOM 0 HZ PHE A 20 27.647 3.923 -4.602 1.00 0.00 H new ATOM 276 N CYS A 21 25.178 -0.331 2.232 1.00 0.00 N ATOM 277 CA CYS A 21 24.445 -0.795 3.407 1.00 0.00 C ATOM 278 C CYS A 21 25.119 -0.303 4.686 1.00 0.00 C ATOM 279 O CYS A 21 26.026 -0.973 5.148 1.00 0.00 O ATOM 280 CB CYS A 21 24.382 -2.325 3.419 1.00 0.00 C ATOM 281 SG CYS A 21 22.716 -2.881 2.959 1.00 0.00 S ATOM 282 OXT CYS A 21 24.718 0.738 5.182 1.00 0.00 O ATOM 0 H CYS A 21 26.169 -0.574 2.222 1.00 0.00 H new ATOM 0 HA CYS A 21 23.433 -0.392 3.361 1.00 0.00 H new ATOM 0 HB2 CYS A 21 25.115 -2.733 2.724 1.00 0.00 H new ATOM 0 HB3 CYS A 21 24.639 -2.700 4.410 1.00 0.00 H new ATOM 0 HG CYS A 21 22.674 -4.180 2.970 1.00 0.00 H new