USER MOD reduce.3.24.130724 H: found=0, std=0, add=119, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 118 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 10 LYS NZ :NH3+ 167:sc=-0.000712 (180deg=-0.142) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 HIS :FLIP no HD1:sc= -0.768 F(o=-2.2!,f=-0.77) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 107 N PHE A 8 9.892 2.272 -9.946 1.00 14.31 N ATOM 108 CA PHE A 8 10.641 2.886 -11.029 1.00 53.30 C ATOM 109 C PHE A 8 11.295 1.824 -11.914 1.00 60.34 C ATOM 110 O PHE A 8 12.393 2.030 -12.430 1.00 14.11 O ATOM 111 CB PHE A 8 11.734 3.742 -10.387 1.00 44.33 C ATOM 112 CG PHE A 8 12.271 3.181 -9.069 1.00 14.02 C ATOM 113 CD1 PHE A 8 12.865 1.958 -9.042 1.00 50.00 C ATOM 114 CD2 PHE A 8 12.153 3.905 -7.924 1.00 12.04 C ATOM 115 CE1 PHE A 8 13.362 1.437 -7.818 1.00 45.14 C ATOM 116 CE2 PHE A 8 12.650 3.384 -6.700 1.00 3.11 C ATOM 117 CZ PHE A 8 13.245 2.161 -6.673 1.00 53.01 C ATOM 0 HA PHE A 8 9.974 3.480 -11.654 1.00 53.30 H new ATOM 0 HB2 PHE A 8 12.561 3.844 -11.090 1.00 44.33 H new ATOM 0 HB3 PHE A 8 11.340 4.743 -10.210 1.00 44.33 H new ATOM 0 HD1 PHE A 8 12.959 1.383 -9.951 1.00 50.00 H new ATOM 0 HD2 PHE A 8 11.681 4.876 -7.945 1.00 12.04 H new ATOM 0 HE1 PHE A 8 13.833 0.465 -7.797 1.00 45.14 H new ATOM 0 HE2 PHE A 8 12.556 3.959 -5.791 1.00 3.11 H new ATOM 0 HZ PHE A 8 13.624 1.765 -5.742 1.00 53.01 H new ATOM 127 N GLY A 9 10.593 0.710 -12.064 1.00 24.34 N ATOM 128 CA GLY A 9 11.092 -0.386 -12.878 1.00 3.44 C ATOM 129 C GLY A 9 9.939 -1.192 -13.478 1.00 30.33 C ATOM 130 O GLY A 9 9.893 -1.412 -14.687 1.00 44.42 O ATOM 0 H GLY A 9 9.683 0.543 -11.636 1.00 24.34 H new ATOM 0 HA2 GLY A 9 11.721 0.007 -13.677 1.00 3.44 H new ATOM 0 HA3 GLY A 9 11.719 -1.039 -12.271 1.00 3.44 H new ATOM 134 N LYS A 10 9.035 -1.612 -12.604 1.00 63.05 N ATOM 135 CA LYS A 10 7.885 -2.390 -13.033 1.00 1.30 C ATOM 136 C LYS A 10 6.991 -1.522 -13.921 1.00 35.23 C ATOM 137 O LYS A 10 6.680 -1.897 -15.050 1.00 60.23 O ATOM 138 CB LYS A 10 7.160 -2.985 -11.824 1.00 43.21 C ATOM 139 CG LYS A 10 8.143 -3.295 -10.694 1.00 24.44 C ATOM 140 CD LYS A 10 8.011 -2.280 -9.557 1.00 52.42 C ATOM 141 CE LYS A 10 6.674 -2.442 -8.830 1.00 5.20 C ATOM 142 NZ LYS A 10 6.674 -3.678 -8.016 1.00 71.14 N ATOM 0 H LYS A 10 9.076 -1.428 -11.602 1.00 63.05 H new ATOM 0 HA LYS A 10 8.203 -3.241 -13.635 1.00 1.30 H new ATOM 0 HB2 LYS A 10 6.402 -2.286 -11.470 1.00 43.21 H new ATOM 0 HB3 LYS A 10 6.640 -3.897 -12.119 1.00 43.21 H new ATOM 0 HG2 LYS A 10 7.959 -4.299 -10.313 1.00 24.44 H new ATOM 0 HG3 LYS A 10 9.162 -3.283 -11.080 1.00 24.44 H new ATOM 0 HD2 LYS A 10 8.831 -2.411 -8.851 1.00 52.42 H new ATOM 0 HD3 LYS A 10 8.092 -1.269 -9.956 1.00 52.42 H new ATOM 0 HE2 LYS A 10 6.494 -1.578 -8.190 1.00 5.20 H new ATOM 0 HE3 LYS A 10 5.861 -2.477 -9.555 1.00 5.20 H new ATOM 0 HZ1 LYS A 10 5.863 -3.665 -7.365 1.00 71.14 H new ATOM 0 HZ2 LYS A 10 6.603 -4.506 -8.642 1.00 71.14 H new ATOM 0 HZ3 LYS A 10 7.556 -3.733 -7.468 1.00 71.14 H new ATOM 155 N SER A 11 6.601 -0.379 -13.376 1.00 43.22 N ATOM 156 CA SER A 11 5.749 0.545 -14.105 1.00 14.14 C ATOM 157 C SER A 11 6.372 0.873 -15.463 1.00 5.24 C ATOM 158 O SER A 11 5.659 1.095 -16.440 1.00 45.20 O ATOM 159 CB SER A 11 5.516 1.828 -13.304 1.00 35.43 C ATOM 160 OG SER A 11 4.909 2.847 -14.093 1.00 55.11 O ATOM 0 H SER A 11 6.859 -0.072 -12.438 1.00 43.22 H new ATOM 0 HA SER A 11 4.783 0.066 -14.263 1.00 14.14 H new ATOM 0 HB2 SER A 11 4.882 1.609 -12.445 1.00 35.43 H new ATOM 0 HB3 SER A 11 6.467 2.190 -12.914 1.00 35.43 H new ATOM 0 HG SER A 11 4.776 3.649 -13.545 1.00 55.11 H new ATOM 166 N VAL A 12 7.697 0.894 -15.480 1.00 21.42 N ATOM 167 CA VAL A 12 8.425 1.191 -16.702 1.00 22.13 C ATOM 168 C VAL A 12 8.107 0.125 -17.752 1.00 70.11 C ATOM 169 O VAL A 12 8.027 0.425 -18.942 1.00 51.41 O ATOM 170 CB VAL A 12 9.921 1.309 -16.404 1.00 23.22 C ATOM 171 CG1 VAL A 12 10.753 1.051 -17.662 1.00 52.40 C ATOM 172 CG2 VAL A 12 10.253 2.673 -15.797 1.00 5.34 C ATOM 0 H VAL A 12 8.285 0.710 -14.667 1.00 21.42 H new ATOM 0 HA VAL A 12 8.111 2.152 -17.109 1.00 22.13 H new ATOM 0 HB VAL A 12 10.178 0.545 -15.671 1.00 23.22 H new ATOM 0 HG11 VAL A 12 11.812 1.141 -17.422 1.00 52.40 H new ATOM 0 HG12 VAL A 12 10.549 0.047 -18.033 1.00 52.40 H new ATOM 0 HG13 VAL A 12 10.491 1.781 -18.428 1.00 52.40 H new ATOM 0 HG21 VAL A 12 11.323 2.731 -15.595 1.00 5.34 H new ATOM 0 HG22 VAL A 12 9.973 3.460 -16.497 1.00 5.34 H new ATOM 0 HG23 VAL A 12 9.700 2.801 -14.866 1.00 5.34 H new ATOM 182 N ARG A 13 7.934 -1.098 -17.274 1.00 21.53 N ATOM 183 CA ARG A 13 7.626 -2.211 -18.157 1.00 4.24 C ATOM 184 C ARG A 13 6.226 -2.045 -18.751 1.00 21.34 C ATOM 185 O ARG A 13 5.980 -2.441 -19.889 1.00 43.52 O ATOM 186 CB ARG A 13 7.702 -3.544 -17.410 1.00 11.12 C ATOM 187 CG ARG A 13 8.905 -3.576 -16.465 1.00 40.21 C ATOM 188 CD ARG A 13 10.147 -2.989 -17.139 1.00 50.01 C ATOM 189 NE ARG A 13 10.269 -3.512 -18.518 1.00 41.32 N ATOM 190 CZ ARG A 13 11.437 -3.614 -19.188 1.00 74.22 C ATOM 191 NH1 ARG A 13 12.594 -3.230 -18.610 1.00 44.31 N ATOM 192 NH2 ARG A 13 11.429 -4.096 -20.417 1.00 41.22 N ATOM 0 H ARG A 13 8.001 -1.343 -16.286 1.00 21.53 H new ATOM 0 HA ARG A 13 8.366 -2.214 -18.958 1.00 4.24 H new ATOM 0 HB2 ARG A 13 6.785 -3.699 -16.842 1.00 11.12 H new ATOM 0 HB3 ARG A 13 7.776 -4.362 -18.126 1.00 11.12 H new ATOM 0 HG2 ARG A 13 8.677 -3.012 -15.561 1.00 40.21 H new ATOM 0 HG3 ARG A 13 9.104 -4.603 -16.159 1.00 40.21 H new ATOM 0 HD2 ARG A 13 10.081 -1.901 -17.158 1.00 50.01 H new ATOM 0 HD3 ARG A 13 11.038 -3.244 -16.564 1.00 50.01 H new ATOM 0 HE ARG A 13 9.418 -3.814 -18.992 1.00 41.32 H new ATOM 0 HH11 ARG A 13 12.591 -2.859 -17.660 1.00 44.31 H new ATOM 0 HH12 ARG A 13 13.472 -3.310 -19.123 1.00 44.31 H new ATOM 0 HH21 ARG A 13 10.550 -4.384 -20.846 1.00 41.22 H new ATOM 0 HH22 ARG A 13 12.302 -4.180 -20.938 1.00 41.22 H new ATOM 205 N HIS A 14 5.345 -1.461 -17.953 1.00 11.44 N ATOM 206 CA HIS A 14 3.976 -1.238 -18.385 1.00 73.12 C ATOM 207 C HIS A 14 3.931 -0.059 -19.360 1.00 35.52 C ATOM 208 O HIS A 14 3.249 -0.120 -20.382 1.00 60.20 O ATOM 209 CB HIS A 14 3.050 -1.048 -17.182 1.00 71.30 C ATOM 210 CG HIS A 14 1.898 -0.105 -17.436 1.00 3.10 C ATOM 211 ND1 HIS A 14 1.886 1.225 -17.739 1.00 20.31 N flip ATOM 212 CD2 HIS A 14 0.575 -0.507 -17.388 1.00 72.24 C flip ATOM 213 CE1 HIS A 14 0.624 1.613 -17.871 1.00 63.11 C flip ATOM 214 NE2 HIS A 14 -0.191 0.541 -17.653 1.00 55.31 N flip ATOM 0 H HIS A 14 5.553 -1.135 -17.009 1.00 11.44 H new ATOM 0 HA HIS A 14 3.611 -2.118 -18.915 1.00 73.12 H new ATOM 0 HB2 HIS A 14 2.653 -2.019 -16.885 1.00 71.30 H new ATOM 0 HB3 HIS A 14 3.635 -0.673 -16.342 1.00 71.30 H new ATOM 0 HD2 HIS A 14 0.226 -1.506 -17.171 1.00 72.24 H new ATOM 0 HE1 HIS A 14 0.296 2.613 -18.112 1.00 63.11 H new ATOM 0 HE2 HIS A 14 -1.210 0.545 -17.688 1.00 55.31 H new ATOM 222 N VAL A 15 4.665 0.986 -19.009 1.00 24.52 N ATOM 223 CA VAL A 15 4.718 2.176 -19.840 1.00 10.53 C ATOM 224 C VAL A 15 5.443 1.849 -21.147 1.00 13.51 C ATOM 225 O VAL A 15 5.098 2.380 -22.202 1.00 35.14 O ATOM 226 CB VAL A 15 5.369 3.325 -19.067 1.00 14.53 C ATOM 227 CG1 VAL A 15 6.866 3.412 -19.370 1.00 54.13 C ATOM 228 CG2 VAL A 15 4.670 4.653 -19.367 1.00 43.24 C ATOM 0 H VAL A 15 5.228 1.033 -18.160 1.00 24.52 H new ATOM 0 HA VAL A 15 3.712 2.505 -20.100 1.00 10.53 H new ATOM 0 HB VAL A 15 5.255 3.119 -18.003 1.00 14.53 H new ATOM 0 HG11 VAL A 15 7.304 4.237 -18.808 1.00 54.13 H new ATOM 0 HG12 VAL A 15 7.350 2.479 -19.082 1.00 54.13 H new ATOM 0 HG13 VAL A 15 7.012 3.582 -20.437 1.00 54.13 H new ATOM 0 HG21 VAL A 15 5.152 5.453 -18.805 1.00 43.24 H new ATOM 0 HG22 VAL A 15 4.738 4.867 -20.434 1.00 43.24 H new ATOM 0 HG23 VAL A 15 3.622 4.586 -19.076 1.00 43.24 H new ATOM 238 N VAL A 16 6.434 0.978 -21.035 1.00 31.44 N ATOM 239 CA VAL A 16 7.210 0.574 -22.195 1.00 22.55 C ATOM 240 C VAL A 16 6.264 0.060 -23.282 1.00 45.32 C ATOM 241 O VAL A 16 6.423 0.394 -24.456 1.00 20.34 O ATOM 242 CB VAL A 16 8.265 -0.456 -21.785 1.00 64.13 C ATOM 243 CG1 VAL A 16 8.682 -1.318 -22.979 1.00 32.45 C ATOM 244 CG2 VAL A 16 9.479 0.225 -21.151 1.00 4.51 C ATOM 0 H VAL A 16 6.718 0.540 -20.158 1.00 31.44 H new ATOM 0 HA VAL A 16 7.749 1.426 -22.610 1.00 22.55 H new ATOM 0 HB VAL A 16 7.820 -1.112 -21.037 1.00 64.13 H new ATOM 0 HG11 VAL A 16 9.432 -2.042 -22.661 1.00 32.45 H new ATOM 0 HG12 VAL A 16 7.811 -1.846 -23.369 1.00 32.45 H new ATOM 0 HG13 VAL A 16 9.100 -0.681 -23.759 1.00 32.45 H new ATOM 0 HG21 VAL A 16 10.213 -0.530 -20.869 1.00 4.51 H new ATOM 0 HG22 VAL A 16 9.925 0.915 -21.868 1.00 4.51 H new ATOM 0 HG23 VAL A 16 9.165 0.776 -20.264 1.00 4.51 H new ATOM 254 N ASP A 17 5.301 -0.742 -22.854 1.00 24.43 N ATOM 255 CA ASP A 17 4.330 -1.305 -23.776 1.00 41.15 C ATOM 256 C ASP A 17 3.388 -0.199 -24.255 1.00 53.31 C ATOM 257 O ASP A 17 2.808 -0.297 -25.335 1.00 53.34 O ATOM 258 CB ASP A 17 3.485 -2.384 -23.097 1.00 24.14 C ATOM 259 CG ASP A 17 3.830 -3.821 -23.494 1.00 53.13 C ATOM 260 OD1 ASP A 17 4.765 -4.061 -24.272 1.00 74.55 O ATOM 261 OD2 ASP A 17 3.082 -4.728 -22.963 1.00 1.25 O ATOM 0 H ASP A 17 5.172 -1.016 -21.880 1.00 24.43 H new ATOM 0 HA ASP A 17 4.875 -1.747 -24.610 1.00 41.15 H new ATOM 0 HB2 ASP A 17 3.596 -2.285 -22.017 1.00 24.14 H new ATOM 0 HB3 ASP A 17 2.436 -2.201 -23.328 1.00 24.14 H new ATOM 267 N ALA A 18 3.264 0.829 -23.428 1.00 24.33 N ATOM 268 CA ALA A 18 2.402 1.952 -23.753 1.00 4.31 C ATOM 269 C ALA A 18 2.862 2.577 -25.071 1.00 43.54 C ATOM 270 O ALA A 18 2.039 2.987 -25.889 1.00 4.23 O ATOM 271 CB ALA A 18 2.413 2.955 -22.597 1.00 75.03 C ATOM 0 H ALA A 18 3.747 0.907 -22.533 1.00 24.33 H new ATOM 0 HA ALA A 18 1.373 1.620 -23.887 1.00 4.31 H new ATOM 0 HB1 ALA A 18 1.766 3.798 -22.840 1.00 75.03 H new ATOM 0 HB2 ALA A 18 2.051 2.470 -21.691 1.00 75.03 H new ATOM 0 HB3 ALA A 18 3.430 3.313 -22.435 1.00 75.03 H new ATOM 277 N ILE A 19 4.176 2.631 -25.238 1.00 13.15 N ATOM 278 CA ILE A 19 4.755 3.199 -26.443 1.00 0.52 C ATOM 279 C ILE A 19 4.143 2.517 -27.668 1.00 45.21 C ATOM 280 O ILE A 19 4.150 3.078 -28.763 1.00 33.21 O ATOM 281 CB ILE A 19 6.282 3.119 -26.392 1.00 41.45 C ATOM 282 CG1 ILE A 19 6.851 4.123 -25.388 1.00 10.15 C ATOM 283 CG2 ILE A 19 6.887 3.299 -27.786 1.00 72.45 C ATOM 284 CD1 ILE A 19 7.592 3.407 -24.257 1.00 33.35 C ATOM 0 H ILE A 19 4.856 2.290 -24.558 1.00 13.15 H new ATOM 0 HA ILE A 19 4.517 4.260 -26.517 1.00 0.52 H new ATOM 0 HB ILE A 19 6.560 2.124 -26.045 1.00 41.45 H new ATOM 0 HG12 ILE A 19 7.530 4.807 -25.897 1.00 10.15 H new ATOM 0 HG13 ILE A 19 6.043 4.726 -24.974 1.00 10.15 H new ATOM 0 HG21 ILE A 19 7.973 3.238 -27.722 1.00 72.45 H new ATOM 0 HG22 ILE A 19 6.518 2.515 -28.447 1.00 72.45 H new ATOM 0 HG23 ILE A 19 6.601 4.273 -28.184 1.00 72.45 H new ATOM 0 HD11 ILE A 19 7.987 4.144 -23.557 1.00 33.35 H new ATOM 0 HD12 ILE A 19 6.904 2.742 -23.735 1.00 33.35 H new ATOM 0 HD13 ILE A 19 8.414 2.824 -24.672 1.00 33.35 H new ATOM 296 N GLY A 20 3.630 1.317 -27.443 1.00 31.14 N ATOM 297 CA GLY A 20 3.016 0.552 -28.515 1.00 14.24 C ATOM 298 C GLY A 20 1.514 0.383 -28.277 1.00 14.43 C ATOM 299 O GLY A 20 0.764 0.088 -29.206 1.00 14.50 O ATOM 0 H GLY A 20 3.627 0.855 -26.534 1.00 31.14 H new ATOM 0 HA2 GLY A 20 3.183 1.055 -29.467 1.00 14.24 H new ATOM 0 HA3 GLY A 20 3.489 -0.427 -28.585 1.00 14.24 H new ATOM 303 N SER A 21 1.119 0.578 -27.027 1.00 23.32 N ATOM 304 CA SER A 21 -0.280 0.451 -26.655 1.00 64.41 C ATOM 305 C SER A 21 -1.041 1.721 -27.040 1.00 22.11 C ATOM 306 O SER A 21 -2.267 1.709 -27.138 1.00 22.41 O ATOM 307 CB SER A 21 -0.429 0.176 -25.157 1.00 63.34 C ATOM 308 OG SER A 21 -1.445 -0.786 -24.890 1.00 32.52 O ATOM 0 H SER A 21 1.744 0.823 -26.259 1.00 23.32 H new ATOM 0 HA SER A 21 -0.702 -0.396 -27.196 1.00 64.41 H new ATOM 0 HB2 SER A 21 0.521 -0.179 -24.757 1.00 63.34 H new ATOM 0 HB3 SER A 21 -0.665 1.106 -24.639 1.00 63.34 H new ATOM 0 HG SER A 21 -1.508 -0.935 -23.924 1.00 32.52 H new ATOM 314 N VAL A 22 -0.282 2.787 -27.248 1.00 30.15 N ATOM 315 CA VAL A 22 -0.870 4.063 -27.619 1.00 64.25 C ATOM 316 C VAL A 22 -1.682 3.890 -28.904 1.00 71.03 C ATOM 317 O VAL A 22 -2.734 4.507 -29.066 1.00 3.32 O ATOM 318 CB VAL A 22 0.223 5.126 -27.742 1.00 4.52 C ATOM 319 CG1 VAL A 22 1.435 4.582 -28.501 1.00 4.45 C ATOM 320 CG2 VAL A 22 -0.317 6.394 -28.408 1.00 21.43 C ATOM 0 H VAL A 22 0.735 2.793 -27.167 1.00 30.15 H new ATOM 0 HA VAL A 22 -1.555 4.408 -26.845 1.00 64.25 H new ATOM 0 HB VAL A 22 0.549 5.389 -26.735 1.00 4.52 H new ATOM 0 HG11 VAL A 22 2.197 5.358 -28.574 1.00 4.45 H new ATOM 0 HG12 VAL A 22 1.842 3.723 -27.968 1.00 4.45 H new ATOM 0 HG13 VAL A 22 1.130 4.277 -29.502 1.00 4.45 H new ATOM 0 HG21 VAL A 22 0.480 7.133 -28.483 1.00 21.43 H new ATOM 0 HG22 VAL A 22 -0.684 6.153 -29.406 1.00 21.43 H new ATOM 0 HG23 VAL A 22 -1.133 6.800 -27.810 1.00 21.43 H new ATOM 330 N ALA A 23 -1.164 3.047 -29.786 1.00 4.44 N ATOM 331 CA ALA A 23 -1.828 2.786 -31.051 1.00 62.42 C ATOM 332 C ALA A 23 -3.084 1.949 -30.799 1.00 41.25 C ATOM 333 O ALA A 23 -3.958 1.861 -31.660 1.00 54.41 O ATOM 334 CB ALA A 23 -0.851 2.098 -32.008 1.00 34.04 C ATOM 0 H ALA A 23 -0.292 2.536 -29.649 1.00 4.44 H new ATOM 0 HA ALA A 23 -2.142 3.719 -31.520 1.00 62.42 H new ATOM 0 HB1 ALA A 23 -1.349 1.902 -32.958 1.00 34.04 H new ATOM 0 HB2 ALA A 23 0.010 2.745 -32.177 1.00 34.04 H new ATOM 0 HB3 ALA A 23 -0.517 1.156 -31.572 1.00 34.04 H new