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+ 162:sc= 0.425! (180deg=0.134!) USER MOD Single : A 21 CYS SG : rot -31:sc= -2.83! USER MOD ----------------------------------------------------------------- ATOM 91 N ILE A 8 10.206 2.425 4.751 1.00 0.00 N ATOM 92 CA ILE A 8 10.757 3.706 5.190 1.00 0.00 C ATOM 93 C ILE A 8 11.949 3.518 6.131 1.00 0.00 C ATOM 94 O ILE A 8 12.961 4.207 6.008 1.00 0.00 O ATOM 95 CB ILE A 8 9.675 4.523 5.894 1.00 0.00 C ATOM 96 CG1 ILE A 8 8.611 4.943 4.876 1.00 0.00 C ATOM 97 CG2 ILE A 8 10.299 5.770 6.522 1.00 0.00 C ATOM 98 CD1 ILE A 8 7.391 5.501 5.612 1.00 0.00 C ATOM 0 HA ILE A 8 11.107 4.236 4.304 1.00 0.00 H new ATOM 0 HB ILE A 8 9.215 3.917 6.675 1.00 0.00 H new ATOM 0 HG12 ILE A 8 9.017 5.696 4.200 1.00 0.00 H new ATOM 0 HG13 ILE A 8 8.321 4.089 4.264 1.00 0.00 H new ATOM 0 HG21 ILE A 8 9.525 6.351 7.023 1.00 0.00 H new ATOM 0 HG22 ILE A 8 11.056 5.472 7.247 1.00 0.00 H new ATOM 0 HG23 ILE A 8 10.761 6.377 5.744 1.00 0.00 H new ATOM 0 HD11 ILE A 8 6.634 5.800 4.887 1.00 0.00 H new ATOM 0 HD12 ILE A 8 6.981 4.735 6.270 1.00 0.00 H new ATOM 0 HD13 ILE A 8 7.688 6.367 6.204 1.00 0.00 H new ATOM 110 N GLY A 9 11.814 2.595 7.078 1.00 0.00 N ATOM 111 CA GLY A 9 12.882 2.343 8.044 1.00 0.00 C ATOM 112 C GLY A 9 13.970 1.453 7.451 1.00 0.00 C ATOM 113 O GLY A 9 14.834 1.923 6.711 1.00 0.00 O ATOM 0 H GLY A 9 10.985 2.013 7.198 1.00 0.00 H new ATOM 0 HA2 GLY A 9 13.318 3.290 8.362 1.00 0.00 H new ATOM 0 HA3 GLY A 9 12.466 1.869 8.933 1.00 0.00 H new ATOM 117 N LEU A 10 13.922 0.169 7.787 1.00 0.00 N ATOM 118 CA LEU A 10 14.909 -0.781 7.285 1.00 0.00 C ATOM 119 C LEU A 10 14.854 -0.858 5.766 1.00 0.00 C ATOM 120 O LEU A 10 15.849 -1.172 5.112 1.00 0.00 O ATOM 121 CB LEU A 10 14.695 -2.165 7.929 1.00 0.00 C ATOM 122 CG LEU A 10 13.805 -3.076 7.064 1.00 0.00 C ATOM 123 CD1 LEU A 10 12.507 -2.353 6.695 1.00 0.00 C ATOM 124 CD2 LEU A 10 14.553 -3.496 5.793 1.00 0.00 C ATOM 0 H LEU A 10 13.215 -0.237 8.401 1.00 0.00 H new ATOM 0 HA LEU A 10 15.904 -0.433 7.561 1.00 0.00 H new ATOM 0 HB2 LEU A 10 15.661 -2.645 8.085 1.00 0.00 H new ATOM 0 HB3 LEU A 10 14.239 -2.041 8.911 1.00 0.00 H new ATOM 0 HG LEU A 10 13.559 -3.969 7.638 1.00 0.00 H new ATOM 0 HD11 LEU A 10 11.887 -3.008 6.083 1.00 0.00 H new ATOM 0 HD12 LEU A 10 11.967 -2.087 7.604 1.00 0.00 H new ATOM 0 HD13 LEU A 10 12.741 -1.448 6.135 1.00 0.00 H new ATOM 0 HD21 LEU A 10 13.913 -4.140 5.190 1.00 0.00 H new ATOM 0 HD22 LEU A 10 14.820 -2.609 5.218 1.00 0.00 H new ATOM 0 HD23 LEU A 10 15.459 -4.038 6.066 1.00 0.00 H new ATOM 136 N GLY A 11 13.687 -0.573 5.212 1.00 0.00 N ATOM 137 CA GLY A 11 13.502 -0.616 3.773 1.00 0.00 C ATOM 138 C GLY A 11 14.674 0.033 3.048 1.00 0.00 C ATOM 139 O GLY A 11 14.945 -0.276 1.890 1.00 0.00 O ATOM 0 H GLY A 11 12.854 -0.309 5.738 1.00 0.00 H new ATOM 0 HA2 GLY A 11 13.398 -1.651 3.448 1.00 0.00 H new ATOM 0 HA3 GLY A 11 12.577 -0.104 3.507 1.00 0.00 H new ATOM 143 N VAL A 12 15.368 0.932 3.734 1.00 0.00 N ATOM 144 CA VAL A 12 16.508 1.611 3.134 1.00 0.00 C ATOM 145 C VAL A 12 17.598 0.601 2.793 1.00 0.00 C ATOM 146 O VAL A 12 18.248 0.707 1.756 1.00 0.00 O ATOM 147 CB VAL A 12 17.067 2.655 4.099 1.00 0.00 C ATOM 148 CG1 VAL A 12 17.718 1.953 5.291 1.00 0.00 C ATOM 149 CG2 VAL A 12 18.113 3.507 3.380 1.00 0.00 C ATOM 0 H VAL A 12 15.165 1.205 4.695 1.00 0.00 H new ATOM 0 HA VAL A 12 16.176 2.107 2.222 1.00 0.00 H new ATOM 0 HB VAL A 12 16.256 3.293 4.450 1.00 0.00 H new ATOM 0 HG11 VAL A 12 18.117 2.699 5.979 1.00 0.00 H new ATOM 0 HG12 VAL A 12 16.974 1.345 5.806 1.00 0.00 H new ATOM 0 HG13 VAL A 12 18.528 1.314 4.939 1.00 0.00 H new ATOM 0 HG21 VAL A 12 18.512 4.252 4.069 1.00 0.00 H new ATOM 0 HG22 VAL A 12 18.923 2.868 3.028 1.00 0.00 H new ATOM 0 HG23 VAL A 12 17.651 4.009 2.530 1.00 0.00 H new ATOM 159 N GLY A 13 17.792 -0.375 3.674 1.00 0.00 N ATOM 160 CA GLY A 13 18.808 -1.396 3.448 1.00 0.00 C ATOM 161 C GLY A 13 18.488 -2.207 2.198 1.00 0.00 C ATOM 162 O GLY A 13 19.337 -2.396 1.333 1.00 0.00 O ATOM 0 H GLY A 13 17.266 -0.480 4.541 1.00 0.00 H new ATOM 0 HA2 GLY A 13 19.786 -0.926 3.342 1.00 0.00 H new ATOM 0 HA3 GLY A 13 18.864 -2.058 4.312 1.00 0.00 H new ATOM 166 N ALA A 14 17.257 -2.679 2.100 1.00 0.00 N ATOM 167 CA ALA A 14 16.857 -3.454 0.938 1.00 0.00 C ATOM 168 C ALA A 14 16.797 -2.560 -0.294 1.00 0.00 C ATOM 169 O ALA A 14 17.208 -2.951 -1.386 1.00 0.00 O ATOM 170 CB ALA A 14 15.487 -4.081 1.179 1.00 0.00 C ATOM 0 H ALA A 14 16.527 -2.542 2.799 1.00 0.00 H new ATOM 0 HA ALA A 14 17.592 -4.242 0.773 1.00 0.00 H new ATOM 0 HB1 ALA A 14 15.193 -4.661 0.304 1.00 0.00 H new ATOM 0 HB2 ALA A 14 15.535 -4.736 2.049 1.00 0.00 H new ATOM 0 HB3 ALA A 14 14.753 -3.295 1.357 1.00 0.00 H new ATOM 176 N LEU A 15 16.259 -1.360 -0.105 1.00 0.00 N ATOM 177 CA LEU A 15 16.119 -0.406 -1.196 1.00 0.00 C ATOM 178 C LEU A 15 17.463 0.191 -1.601 1.00 0.00 C ATOM 179 O LEU A 15 17.903 0.044 -2.741 1.00 0.00 O ATOM 180 CB LEU A 15 15.180 0.711 -0.751 1.00 0.00 C ATOM 181 CG LEU A 15 14.382 1.215 -1.946 1.00 0.00 C ATOM 182 CD1 LEU A 15 15.339 1.637 -3.056 1.00 0.00 C ATOM 183 CD2 LEU A 15 13.477 0.093 -2.457 1.00 0.00 C ATOM 0 H LEU A 15 15.913 -1.026 0.794 1.00 0.00 H new ATOM 0 HA LEU A 15 15.715 -0.929 -2.063 1.00 0.00 H new ATOM 0 HB2 LEU A 15 14.504 0.345 0.022 1.00 0.00 H new ATOM 0 HB3 LEU A 15 15.753 1.528 -0.313 1.00 0.00 H new ATOM 0 HG LEU A 15 13.775 2.069 -1.646 1.00 0.00 H new ATOM 0 HD11 LEU A 15 14.768 1.998 -3.911 1.00 0.00 H new ATOM 0 HD12 LEU A 15 15.990 2.432 -2.693 1.00 0.00 H new ATOM 0 HD13 LEU A 15 15.945 0.783 -3.358 1.00 0.00 H new ATOM 0 HD21 LEU A 15 12.904 0.449 -3.313 1.00 0.00 H new ATOM 0 HD22 LEU A 15 14.088 -0.758 -2.758 1.00 0.00 H new ATOM 0 HD23 LEU A 15 12.794 -0.213 -1.665 1.00 0.00 H new ATOM 195 N PHE A 16 18.105 0.879 -0.662 1.00 0.00 N ATOM 196 CA PHE A 16 19.390 1.511 -0.932 1.00 0.00 C ATOM 197 C PHE A 16 20.550 0.626 -0.489 1.00 0.00 C ATOM 198 O PHE A 16 21.627 0.656 -1.084 1.00 0.00 O ATOM 199 CB PHE A 16 19.471 2.849 -0.199 1.00 0.00 C ATOM 200 CG PHE A 16 20.904 3.319 -0.174 1.00 0.00 C ATOM 201 CD1 PHE A 16 21.385 4.156 -1.187 1.00 0.00 C ATOM 202 CD2 PHE A 16 21.751 2.913 0.863 1.00 0.00 C ATOM 203 CE1 PHE A 16 22.717 4.588 -1.162 1.00 0.00 C ATOM 204 CE2 PHE A 16 23.082 3.344 0.888 1.00 0.00 C ATOM 205 CZ PHE A 16 23.565 4.183 -0.124 1.00 0.00 C ATOM 0 H PHE A 16 17.758 1.012 0.288 1.00 0.00 H new ATOM 0 HA PHE A 16 19.467 1.667 -2.008 1.00 0.00 H new ATOM 0 HB2 PHE A 16 18.843 3.588 -0.697 1.00 0.00 H new ATOM 0 HB3 PHE A 16 19.093 2.743 0.818 1.00 0.00 H new ATOM 0 HD1 PHE A 16 20.730 4.468 -1.987 1.00 0.00 H new ATOM 0 HD2 PHE A 16 21.378 2.267 1.644 1.00 0.00 H new ATOM 0 HE1 PHE A 16 23.090 5.234 -1.943 1.00 0.00 H new ATOM 0 HE2 PHE A 16 23.737 3.030 1.687 1.00 0.00 H new ATOM 0 HZ PHE A 16 24.592 4.518 -0.104 1.00 0.00 H new ATOM 224 N ALA A 18 20.627 -2.454 -0.763 1.00 0.00 N ATOM 225 CA ALA A 18 20.717 -3.545 -1.736 1.00 0.00 C ATOM 226 C ALA A 18 21.792 -3.303 -2.799 1.00 0.00 C ATOM 227 O ALA A 18 22.520 -4.225 -3.165 1.00 0.00 O ATOM 228 CB ALA A 18 19.365 -3.720 -2.430 1.00 0.00 C ATOM 0 HA ALA A 18 20.994 -4.444 -1.185 1.00 0.00 H new ATOM 0 HB1 ALA A 18 19.430 -4.532 -3.155 1.00 0.00 H new ATOM 0 HB2 ALA A 18 18.603 -3.957 -1.688 1.00 0.00 H new ATOM 0 HB3 ALA A 18 19.097 -2.796 -2.943 1.00 0.00 H new ATOM 234 N LYS A 19 21.892 -2.073 -3.295 1.00 0.00 N ATOM 235 CA LYS A 19 22.894 -1.758 -4.310 1.00 0.00 C ATOM 236 C LYS A 19 24.062 -1.039 -3.665 1.00 0.00 C ATOM 237 O LYS A 19 25.217 -1.206 -4.051 1.00 0.00 O ATOM 238 CB LYS A 19 22.285 -0.895 -5.423 1.00 0.00 C ATOM 239 CG LYS A 19 21.763 0.423 -4.846 1.00 0.00 C ATOM 240 CD LYS A 19 20.234 0.440 -4.911 1.00 0.00 C ATOM 241 CE LYS A 19 19.720 1.831 -4.529 1.00 0.00 C ATOM 242 NZ LYS A 19 18.248 1.776 -4.305 1.00 0.00 N1+ ATOM 0 H LYS A 19 21.302 -1.289 -3.017 1.00 0.00 H new ATOM 0 HA LYS A 19 23.247 -2.687 -4.757 1.00 0.00 H new ATOM 0 HB2 LYS A 19 23.035 -0.694 -6.188 1.00 0.00 H new ATOM 0 HB3 LYS A 19 21.472 -1.435 -5.908 1.00 0.00 H new ATOM 0 HG2 LYS A 19 22.095 0.537 -3.814 1.00 0.00 H new ATOM 0 HG3 LYS A 19 22.171 1.264 -5.407 1.00 0.00 H new ATOM 0 HD2 LYS A 19 19.900 0.181 -5.915 1.00 0.00 H new ATOM 0 HD3 LYS A 19 19.823 -0.309 -4.235 1.00 0.00 H new ATOM 0 HE2 LYS A 19 20.222 2.180 -3.627 1.00 0.00 H new ATOM 0 HE3 LYS A 19 19.951 2.545 -5.319 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 17.948 2.611 -3.763 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 17.758 1.763 -5.222 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 18.010 0.915 -3.773 1.00 0.00 H new ATOM 256 N PHE A 20 23.730 -0.249 -2.662 1.00 0.00 N ATOM 257 CA PHE A 20 24.715 0.506 -1.920 1.00 0.00 C ATOM 258 C PHE A 20 24.993 -0.194 -0.603 1.00 0.00 C ATOM 259 O PHE A 20 24.384 -1.220 -0.298 1.00 0.00 O ATOM 260 CB PHE A 20 24.213 1.927 -1.653 1.00 0.00 C ATOM 261 CG PHE A 20 24.090 2.670 -2.960 1.00 0.00 C ATOM 262 CD1 PHE A 20 22.851 2.740 -3.610 1.00 0.00 C ATOM 263 CD2 PHE A 20 25.212 3.285 -3.527 1.00 0.00 C ATOM 264 CE1 PHE A 20 22.736 3.426 -4.825 1.00 0.00 C ATOM 265 CE2 PHE A 20 25.098 3.971 -4.741 1.00 0.00 C ATOM 266 CZ PHE A 20 23.859 4.043 -5.390 1.00 0.00 C ATOM 0 H PHE A 20 22.771 -0.114 -2.341 1.00 0.00 H new ATOM 0 HA PHE A 20 25.631 0.567 -2.507 1.00 0.00 H new ATOM 0 HB2 PHE A 20 23.247 1.894 -1.149 1.00 0.00 H new ATOM 0 HB3 PHE A 20 24.902 2.449 -0.989 1.00 0.00 H new ATOM 0 HD1 PHE A 20 21.985 2.265 -3.174 1.00 0.00 H new ATOM 0 HD2 PHE A 20 26.167 3.230 -3.027 1.00 0.00 H new ATOM 0 HE1 PHE A 20 21.781 3.479 -5.327 1.00 0.00 H new ATOM 0 HE2 PHE A 20 25.965 4.445 -5.177 1.00 0.00 H new ATOM 0 HZ PHE A 20 23.770 4.574 -6.326 1.00 0.00 H new ATOM 276 N CYS A 21 25.916 0.357 0.159 1.00 0.00 N ATOM 277 CA CYS A 21 26.277 -0.209 1.454 1.00 0.00 C ATOM 278 C CYS A 21 26.637 -1.685 1.319 1.00 0.00 C ATOM 279 O CYS A 21 27.378 -2.013 0.407 1.00 0.00 O ATOM 280 CB CYS A 21 25.116 -0.044 2.445 1.00 0.00 C ATOM 281 SG CYS A 21 23.865 -1.319 2.145 1.00 0.00 S ATOM 282 OXT CYS A 21 26.168 -2.466 2.131 1.00 0.00 O ATOM 0 H CYS A 21 26.434 1.199 -0.092 1.00 0.00 H new ATOM 0 HA CYS A 21 27.149 0.327 1.830 1.00 0.00 H new ATOM 0 HB2 CYS A 21 25.486 -0.118 3.468 1.00 0.00 H new ATOM 0 HB3 CYS A 21 24.672 0.946 2.338 1.00 0.00 H new ATOM 0 HG CYS A 21 23.855 -1.629 0.882 1.00 0.00 H new