USER MOD reduce.3.24.130724 H: found=0, std=0, add=116, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 116 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 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot -52:sc= 0.368 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 HIS : no HD1:sc= 0 X(o=0,f=-0.037) USER MOD Single : A 16 THR OG1 : rot -140:sc= -0.625 USER MOD ----------------------------------------------------------------- ATOM 82 N ARG A 5 5.838 -7.374 -5.011 1.00 74.35 N ATOM 83 CA ARG A 5 5.124 -7.600 -6.263 1.00 13.45 C ATOM 84 C ARG A 5 5.929 -7.080 -7.450 1.00 3.45 C ATOM 85 O ARG A 5 5.973 -7.709 -8.507 1.00 32.02 O ATOM 86 CB ARG A 5 3.755 -6.918 -6.223 1.00 51.43 C ATOM 87 CG ARG A 5 3.034 -6.922 -7.561 1.00 73.12 C ATOM 88 CD ARG A 5 3.301 -5.645 -8.342 1.00 73.14 C ATOM 89 NE ARG A 5 2.310 -4.611 -8.056 1.00 10.00 N ATOM 90 CZ ARG A 5 1.040 -4.684 -8.437 1.00 73.54 C ATOM 91 NH1 ARG A 5 0.608 -5.738 -9.117 1.00 11.03 N ATOM 92 NH2 ARG A 5 0.198 -3.703 -8.139 1.00 2.12 N ATOM 0 HA ARG A 5 4.984 -8.674 -6.384 1.00 13.45 H new ATOM 0 HB2 ARG A 5 3.131 -7.418 -5.482 1.00 51.43 H new ATOM 0 HB3 ARG A 5 3.881 -5.888 -5.891 1.00 51.43 H new ATOM 0 HG2 ARG A 5 3.357 -7.782 -8.147 1.00 73.12 H new ATOM 0 HG3 ARG A 5 1.962 -7.032 -7.397 1.00 73.12 H new ATOM 0 HD2 ARG A 5 4.295 -5.272 -8.097 1.00 73.14 H new ATOM 0 HD3 ARG A 5 3.297 -5.865 -9.409 1.00 73.14 H new ATOM 0 HE ARG A 5 2.610 -3.787 -7.535 1.00 10.00 H new ATOM 0 HH11 ARG A 5 1.252 -6.495 -9.348 1.00 11.03 H new ATOM 0 HH12 ARG A 5 -0.368 -5.792 -9.409 1.00 11.03 H new ATOM 0 HH21 ARG A 5 0.526 -2.891 -7.616 1.00 2.12 H new ATOM 0 HH22 ARG A 5 -0.777 -3.761 -8.433 1.00 2.12 H new ATOM 106 N TYR A 6 6.565 -5.927 -7.267 1.00 73.51 N ATOM 107 CA TYR A 6 7.366 -5.321 -8.323 1.00 63.15 C ATOM 108 C TYR A 6 8.619 -6.147 -8.599 1.00 3.14 C ATOM 109 O TYR A 6 9.164 -6.122 -9.703 1.00 73.13 O ATOM 110 CB TYR A 6 7.757 -3.893 -7.940 1.00 2.01 C ATOM 111 CG TYR A 6 6.585 -2.940 -7.879 1.00 31.05 C ATOM 112 CD1 TYR A 6 5.627 -2.921 -8.885 1.00 12.12 C ATOM 113 CD2 TYR A 6 6.436 -2.058 -6.815 1.00 73.33 C ATOM 114 CE1 TYR A 6 4.554 -2.052 -8.834 1.00 3.45 C ATOM 115 CE2 TYR A 6 5.366 -1.187 -6.755 1.00 13.40 C ATOM 116 CZ TYR A 6 4.428 -1.187 -7.766 1.00 51.24 C ATOM 117 OH TYR A 6 3.361 -0.319 -7.711 1.00 24.03 O ATOM 0 H TYR A 6 6.541 -5.394 -6.397 1.00 73.51 H new ATOM 0 HA TYR A 6 6.763 -5.294 -9.231 1.00 63.15 H new ATOM 0 HB2 TYR A 6 8.252 -3.909 -6.969 1.00 2.01 H new ATOM 0 HB3 TYR A 6 8.482 -3.518 -8.662 1.00 2.01 H new ATOM 0 HD1 TYR A 6 5.723 -3.597 -9.722 1.00 12.12 H new ATOM 0 HD2 TYR A 6 7.169 -2.054 -6.022 1.00 73.33 H new ATOM 0 HE1 TYR A 6 3.819 -2.050 -9.625 1.00 3.45 H new ATOM 0 HE2 TYR A 6 5.264 -0.509 -5.920 1.00 13.40 H new ATOM 0 HH TYR A 6 3.420 0.220 -6.895 1.00 24.03 H new ATOM 127 N LEU A 7 9.072 -6.879 -7.586 1.00 54.53 N ATOM 128 CA LEU A 7 10.260 -7.714 -7.717 1.00 44.21 C ATOM 129 C LEU A 7 9.922 -9.043 -8.385 1.00 55.51 C ATOM 130 O LEU A 7 10.775 -9.667 -9.016 1.00 34.15 O ATOM 131 CB LEU A 7 10.885 -7.965 -6.343 1.00 72.25 C ATOM 132 CG LEU A 7 11.650 -6.793 -5.729 1.00 42.54 C ATOM 133 CD1 LEU A 7 12.193 -7.168 -4.359 1.00 75.11 C ATOM 134 CD2 LEU A 7 12.779 -6.352 -6.650 1.00 25.35 C ATOM 0 H LEU A 7 8.634 -6.911 -6.665 1.00 54.53 H new ATOM 0 HA LEU A 7 10.977 -7.186 -8.345 1.00 44.21 H new ATOM 0 HB2 LEU A 7 10.093 -8.257 -5.654 1.00 72.25 H new ATOM 0 HB3 LEU A 7 11.565 -8.813 -6.425 1.00 72.25 H new ATOM 0 HG LEU A 7 10.960 -5.958 -5.607 1.00 42.54 H new ATOM 0 HD11 LEU A 7 12.735 -6.321 -3.938 1.00 75.11 H new ATOM 0 HD12 LEU A 7 11.366 -7.434 -3.700 1.00 75.11 H new ATOM 0 HD13 LEU A 7 12.868 -8.018 -4.455 1.00 75.11 H new ATOM 0 HD21 LEU A 7 13.313 -5.517 -6.197 1.00 25.35 H new ATOM 0 HD22 LEU A 7 13.468 -7.182 -6.804 1.00 25.35 H new ATOM 0 HD23 LEU A 7 12.365 -6.041 -7.609 1.00 25.35 H new ATOM 146 N SER A 8 8.670 -9.468 -8.244 1.00 41.32 N ATOM 147 CA SER A 8 8.218 -10.723 -8.833 1.00 24.13 C ATOM 148 C SER A 8 7.785 -10.519 -10.281 1.00 61.13 C ATOM 149 O SER A 8 8.149 -11.295 -11.165 1.00 74.03 O ATOM 150 CB SER A 8 7.061 -11.305 -8.019 1.00 54.32 C ATOM 151 OG SER A 8 5.848 -10.628 -8.302 1.00 70.34 O ATOM 0 H SER A 8 7.951 -8.962 -7.727 1.00 41.32 H new ATOM 0 HA SER A 8 9.052 -11.424 -8.818 1.00 24.13 H new ATOM 0 HB2 SER A 8 6.951 -12.366 -8.245 1.00 54.32 H new ATOM 0 HB3 SER A 8 7.285 -11.227 -6.955 1.00 54.32 H new ATOM 0 HG SER A 8 5.982 -9.662 -8.203 1.00 70.34 H new ATOM 157 N VAL A 9 7.005 -9.469 -10.517 1.00 2.22 N ATOM 158 CA VAL A 9 6.522 -9.161 -11.858 1.00 2.55 C ATOM 159 C VAL A 9 7.679 -9.034 -12.843 1.00 33.42 C ATOM 160 O VAL A 9 7.535 -9.336 -14.028 1.00 15.12 O ATOM 161 CB VAL A 9 5.704 -7.856 -11.873 1.00 42.52 C ATOM 162 CG1 VAL A 9 4.479 -7.983 -10.981 1.00 55.44 C ATOM 163 CG2 VAL A 9 6.568 -6.680 -11.441 1.00 64.43 C ATOM 0 H VAL A 9 6.694 -8.817 -9.797 1.00 2.22 H new ATOM 0 HA VAL A 9 5.880 -9.988 -12.161 1.00 2.55 H new ATOM 0 HB VAL A 9 5.364 -7.673 -12.892 1.00 42.52 H new ATOM 0 HG11 VAL A 9 3.914 -7.051 -11.004 1.00 55.44 H new ATOM 0 HG12 VAL A 9 3.850 -8.798 -11.340 1.00 55.44 H new ATOM 0 HG13 VAL A 9 4.794 -8.191 -9.958 1.00 55.44 H new ATOM 0 HG21 VAL A 9 5.974 -5.766 -11.458 1.00 64.43 H new ATOM 0 HG22 VAL A 9 6.939 -6.853 -10.431 1.00 64.43 H new ATOM 0 HG23 VAL A 9 7.411 -6.577 -12.125 1.00 64.43 H new ATOM 173 N PHE A 10 8.827 -8.587 -12.345 1.00 32.30 N ATOM 174 CA PHE A 10 10.009 -8.421 -13.182 1.00 5.44 C ATOM 175 C PHE A 10 10.498 -9.767 -13.707 1.00 63.20 C ATOM 176 O PHE A 10 11.133 -9.842 -14.759 1.00 60.43 O ATOM 177 CB PHE A 10 11.126 -7.733 -12.393 1.00 15.34 C ATOM 178 CG PHE A 10 11.130 -6.238 -12.540 1.00 3.01 C ATOM 179 CD1 PHE A 10 9.954 -5.514 -12.427 1.00 43.20 C ATOM 180 CD2 PHE A 10 12.311 -5.557 -12.791 1.00 35.04 C ATOM 181 CE1 PHE A 10 9.956 -4.138 -12.563 1.00 31.51 C ATOM 182 CE2 PHE A 10 12.318 -4.182 -12.927 1.00 44.50 C ATOM 183 CZ PHE A 10 11.140 -3.471 -12.812 1.00 35.40 C ATOM 0 H PHE A 10 8.964 -8.333 -11.367 1.00 32.30 H new ATOM 0 HA PHE A 10 9.736 -7.797 -14.033 1.00 5.44 H new ATOM 0 HB2 PHE A 10 11.024 -7.986 -11.338 1.00 15.34 H new ATOM 0 HB3 PHE A 10 12.088 -8.125 -12.723 1.00 15.34 H new ATOM 0 HD1 PHE A 10 9.026 -6.030 -12.231 1.00 43.20 H new ATOM 0 HD2 PHE A 10 13.236 -6.107 -12.881 1.00 35.04 H new ATOM 0 HE1 PHE A 10 9.033 -3.585 -12.475 1.00 31.51 H new ATOM 0 HE2 PHE A 10 13.245 -3.663 -13.123 1.00 44.50 H new ATOM 0 HZ PHE A 10 11.144 -2.396 -12.916 1.00 35.40 H new ATOM 193 N PHE A 11 10.198 -10.829 -12.966 1.00 43.21 N ATOM 194 CA PHE A 11 10.608 -12.173 -13.355 1.00 71.13 C ATOM 195 C PHE A 11 9.552 -12.828 -14.241 1.00 63.14 C ATOM 196 O PHE A 11 9.877 -13.475 -15.237 1.00 41.13 O ATOM 197 CB PHE A 11 10.854 -13.034 -12.114 1.00 55.32 C ATOM 198 CG PHE A 11 12.231 -12.875 -11.538 1.00 2.45 C ATOM 199 CD1 PHE A 11 12.660 -11.646 -11.063 1.00 1.25 C ATOM 200 CD2 PHE A 11 13.098 -13.954 -11.471 1.00 14.10 C ATOM 201 CE1 PHE A 11 13.927 -11.496 -10.531 1.00 2.12 C ATOM 202 CE2 PHE A 11 14.365 -13.810 -10.940 1.00 25.20 C ATOM 203 CZ PHE A 11 14.781 -12.580 -10.471 1.00 2.55 C ATOM 0 H PHE A 11 9.672 -10.785 -12.093 1.00 43.21 H new ATOM 0 HA PHE A 11 11.535 -12.093 -13.922 1.00 71.13 H new ATOM 0 HB2 PHE A 11 10.118 -12.777 -11.352 1.00 55.32 H new ATOM 0 HB3 PHE A 11 10.695 -14.081 -12.371 1.00 55.32 H new ATOM 0 HD1 PHE A 11 11.996 -10.795 -11.109 1.00 1.25 H new ATOM 0 HD2 PHE A 11 12.779 -14.918 -11.838 1.00 14.10 H new ATOM 0 HE1 PHE A 11 14.249 -10.533 -10.163 1.00 2.12 H new ATOM 0 HE2 PHE A 11 15.030 -14.660 -10.892 1.00 25.20 H new ATOM 0 HZ PHE A 11 15.772 -12.466 -10.058 1.00 2.55 H new ATOM 213 N ARG A 12 8.288 -12.656 -13.871 1.00 13.21 N ATOM 214 CA ARG A 12 7.184 -13.231 -14.630 1.00 60.12 C ATOM 215 C ARG A 12 7.105 -12.616 -16.025 1.00 34.45 C ATOM 216 O ARG A 12 6.635 -13.251 -16.969 1.00 74.11 O ATOM 217 CB ARG A 12 5.862 -13.017 -13.891 1.00 20.02 C ATOM 218 CG ARG A 12 5.886 -13.498 -12.449 1.00 75.53 C ATOM 219 CD ARG A 12 5.863 -15.017 -12.369 1.00 2.23 C ATOM 220 NE ARG A 12 4.504 -15.548 -12.421 1.00 13.23 N ATOM 221 CZ ARG A 12 3.621 -15.406 -11.438 1.00 42.11 C ATOM 222 NH1 ARG A 12 3.954 -14.753 -10.333 1.00 54.12 N ATOM 223 NH2 ARG A 12 2.403 -15.918 -11.560 1.00 11.52 N ATOM 0 H ARG A 12 8.002 -12.123 -13.050 1.00 13.21 H new ATOM 0 HA ARG A 12 7.365 -14.301 -14.733 1.00 60.12 H new ATOM 0 HB2 ARG A 12 5.614 -11.956 -13.907 1.00 20.02 H new ATOM 0 HB3 ARG A 12 5.068 -13.538 -14.426 1.00 20.02 H new ATOM 0 HG2 ARG A 12 6.780 -13.120 -11.953 1.00 75.53 H new ATOM 0 HG3 ARG A 12 5.028 -13.091 -11.914 1.00 75.53 H new ATOM 0 HD2 ARG A 12 6.446 -15.432 -13.191 1.00 2.23 H new ATOM 0 HD3 ARG A 12 6.342 -15.338 -11.444 1.00 2.23 H new ATOM 0 HE ARG A 12 4.217 -16.056 -13.258 1.00 13.23 H new ATOM 0 HH11 ARG A 12 4.890 -14.358 -10.236 1.00 54.12 H new ATOM 0 HH12 ARG A 12 3.275 -14.645 -9.580 1.00 54.12 H new ATOM 0 HH21 ARG A 12 2.144 -16.421 -12.409 1.00 11.52 H new ATOM 0 HH22 ARG A 12 1.726 -15.809 -10.805 1.00 11.52 H new ATOM 237 N LYS A 13 7.567 -11.377 -16.146 1.00 51.40 N ATOM 238 CA LYS A 13 7.550 -10.675 -17.424 1.00 54.00 C ATOM 239 C LYS A 13 8.404 -11.404 -18.456 1.00 42.53 C ATOM 240 O LYS A 13 7.951 -11.681 -19.567 1.00 63.23 O ATOM 241 CB LYS A 13 8.055 -9.241 -17.249 1.00 14.02 C ATOM 242 CG LYS A 13 8.007 -8.419 -18.525 1.00 54.01 C ATOM 243 CD LYS A 13 6.609 -7.888 -18.794 1.00 74.02 C ATOM 244 CE LYS A 13 6.228 -6.794 -17.808 1.00 65.11 C ATOM 245 NZ LYS A 13 5.138 -5.928 -18.334 1.00 54.32 N ATOM 0 H LYS A 13 7.958 -10.837 -15.374 1.00 51.40 H new ATOM 0 HA LYS A 13 6.521 -10.649 -17.782 1.00 54.00 H new ATOM 0 HB2 LYS A 13 7.457 -8.745 -16.485 1.00 14.02 H new ATOM 0 HB3 LYS A 13 9.081 -9.268 -16.883 1.00 14.02 H new ATOM 0 HG2 LYS A 13 8.705 -7.586 -18.448 1.00 54.01 H new ATOM 0 HG3 LYS A 13 8.333 -9.031 -19.366 1.00 54.01 H new ATOM 0 HD2 LYS A 13 6.556 -7.497 -19.810 1.00 74.02 H new ATOM 0 HD3 LYS A 13 5.890 -8.705 -18.729 1.00 74.02 H new ATOM 0 HE2 LYS A 13 5.911 -7.246 -16.868 1.00 65.11 H new ATOM 0 HE3 LYS A 13 7.103 -6.183 -17.588 1.00 65.11 H new ATOM 0 HZ1 LYS A 13 4.908 -5.195 -17.633 1.00 54.32 H new ATOM 0 HZ2 LYS A 13 5.449 -5.476 -19.217 1.00 54.32 H new ATOM 0 HZ3 LYS A 13 4.294 -6.507 -18.520 1.00 54.32 H new ATOM 259 N HIS A 14 9.642 -11.712 -18.082 1.00 52.10 N ATOM 260 CA HIS A 14 10.559 -12.411 -18.975 1.00 40.44 C ATOM 261 C HIS A 14 10.336 -13.919 -18.912 1.00 1.42 C ATOM 262 O HIS A 14 10.009 -14.550 -19.917 1.00 61.01 O ATOM 263 CB HIS A 14 12.007 -12.082 -18.613 1.00 4.34 C ATOM 264 CG HIS A 14 12.419 -10.692 -18.991 1.00 31.12 C ATOM 265 ND1 HIS A 14 12.441 -10.242 -20.294 1.00 35.00 N ATOM 266 CD2 HIS A 14 12.824 -9.650 -18.228 1.00 24.33 C ATOM 267 CE1 HIS A 14 12.843 -8.984 -20.316 1.00 63.14 C ATOM 268 NE2 HIS A 14 13.082 -8.601 -19.075 1.00 43.11 N ATOM 0 H HIS A 14 10.033 -11.488 -17.167 1.00 52.10 H new ATOM 0 HA HIS A 14 10.362 -12.075 -19.993 1.00 40.44 H new ATOM 0 HB2 HIS A 14 12.143 -12.213 -17.539 1.00 4.34 H new ATOM 0 HB3 HIS A 14 12.667 -12.795 -19.107 1.00 4.34 H new ATOM 0 HD2 HIS A 14 12.925 -9.645 -17.153 1.00 24.33 H new ATOM 0 HE1 HIS A 14 12.957 -8.373 -21.199 1.00 63.14 H new ATOM 0 HE2 HIS A 14 13.406 -7.676 -18.792 1.00 43.11 H new ATOM 276 N ILE A 15 10.516 -14.489 -17.725 1.00 51.13 N ATOM 277 CA ILE A 15 10.334 -15.922 -17.532 1.00 20.04 C ATOM 278 C ILE A 15 8.921 -16.353 -17.911 1.00 22.03 C ATOM 279 O ILE A 15 8.713 -17.011 -18.931 1.00 30.35 O ATOM 280 CB ILE A 15 10.610 -16.333 -16.073 1.00 51.41 C ATOM 281 CG1 ILE A 15 12.024 -15.918 -15.662 1.00 42.24 C ATOM 282 CG2 ILE A 15 10.421 -17.832 -15.900 1.00 74.21 C ATOM 283 CD1 ILE A 15 12.253 -15.950 -14.168 1.00 2.24 C ATOM 0 H ILE A 15 10.787 -13.981 -16.883 1.00 51.13 H new ATOM 0 HA ILE A 15 11.051 -16.422 -18.184 1.00 20.04 H new ATOM 0 HB ILE A 15 9.898 -15.820 -15.426 1.00 51.41 H new ATOM 0 HG12 ILE A 15 12.743 -16.579 -16.146 1.00 42.24 H new ATOM 0 HG13 ILE A 15 12.220 -14.911 -16.030 1.00 42.24 H new ATOM 0 HG21 ILE A 15 10.620 -18.107 -14.864 1.00 74.21 H new ATOM 0 HG22 ILE A 15 9.397 -18.102 -16.157 1.00 74.21 H new ATOM 0 HG23 ILE A 15 11.111 -18.364 -16.555 1.00 74.21 H new ATOM 0 HD11 ILE A 15 13.276 -15.644 -13.950 1.00 2.24 H new ATOM 0 HD12 ILE A 15 11.558 -15.267 -13.679 1.00 2.24 H new ATOM 0 HD13 ILE A 15 12.090 -16.962 -13.796 1.00 2.24 H new ATOM 295 N THR A 16 7.951 -15.976 -17.083 1.00 42.15 N ATOM 296 CA THR A 16 6.557 -16.322 -17.332 1.00 25.35 C ATOM 297 C THR A 16 5.989 -15.517 -18.494 1.00 43.15 C ATOM 298 O THR A 16 5.542 -16.081 -19.493 1.00 53.25 O ATOM 299 CB THR A 16 5.688 -16.083 -16.083 1.00 2.53 C ATOM 300 OG1 THR A 16 6.186 -16.854 -14.984 1.00 33.30 O ATOM 301 CG2 THR A 16 4.238 -16.453 -16.354 1.00 12.03 C ATOM 0 H THR A 16 8.105 -15.431 -16.235 1.00 42.15 H new ATOM 0 HA THR A 16 6.535 -17.382 -17.584 1.00 25.35 H new ATOM 0 HB THR A 16 5.735 -15.023 -15.832 1.00 2.53 H new ATOM 0 HG1 THR A 16 5.434 -17.225 -14.477 1.00 33.30 H new ATOM 0 HG21 THR A 16 3.644 -16.276 -15.458 1.00 12.03 H new ATOM 0 HG22 THR A 16 3.853 -15.843 -17.171 1.00 12.03 H new ATOM 0 HG23 THR A 16 4.176 -17.506 -16.628 1.00 12.03 H new