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 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 HIS : no HD1:sc=-0.000692 X(o=-0.00069,f=-0.13) USER MOD Single : A 16 THR OG1 : rot -120:sc= -0.946 USER MOD ----------------------------------------------------------------- ATOM 82 N ARG A 5 5.468 -6.904 -5.310 1.00 34.12 N ATOM 83 CA ARG A 5 4.912 -7.058 -6.649 1.00 44.00 C ATOM 84 C ARG A 5 5.926 -6.637 -7.709 1.00 53.14 C ATOM 85 O ARG A 5 6.068 -7.293 -8.742 1.00 10.43 O ATOM 86 CB ARG A 5 3.634 -6.230 -6.792 1.00 41.15 C ATOM 87 CG ARG A 5 2.950 -6.394 -8.140 1.00 1.01 C ATOM 88 CD ARG A 5 2.579 -7.845 -8.403 1.00 62.02 C ATOM 89 NE ARG A 5 1.896 -8.012 -9.683 1.00 51.32 N ATOM 90 CZ ARG A 5 1.270 -9.127 -10.042 1.00 55.32 C ATOM 91 NH1 ARG A 5 1.240 -10.168 -9.222 1.00 12.23 N ATOM 92 NH2 ARG A 5 0.671 -9.202 -11.224 1.00 13.31 N ATOM 0 HA ARG A 5 4.672 -8.111 -6.798 1.00 44.00 H new ATOM 0 HB2 ARG A 5 2.937 -6.514 -6.003 1.00 41.15 H new ATOM 0 HB3 ARG A 5 3.874 -5.178 -6.642 1.00 41.15 H new ATOM 0 HG2 ARG A 5 2.052 -5.776 -8.171 1.00 1.01 H new ATOM 0 HG3 ARG A 5 3.610 -6.037 -8.930 1.00 1.01 H new ATOM 0 HD2 ARG A 5 3.480 -8.458 -8.391 1.00 62.02 H new ATOM 0 HD3 ARG A 5 1.937 -8.206 -7.600 1.00 62.02 H new ATOM 0 HE ARG A 5 1.900 -7.229 -10.337 1.00 51.32 H new ATOM 0 HH11 ARG A 5 1.698 -10.114 -8.312 1.00 12.23 H new ATOM 0 HH12 ARG A 5 0.758 -11.023 -9.501 1.00 12.23 H new ATOM 0 HH21 ARG A 5 0.691 -8.403 -11.858 1.00 13.31 H new ATOM 0 HH22 ARG A 5 0.191 -10.059 -11.499 1.00 13.31 H new ATOM 106 N TYR A 6 6.626 -5.539 -7.447 1.00 64.35 N ATOM 107 CA TYR A 6 7.624 -5.029 -8.380 1.00 42.22 C ATOM 108 C TYR A 6 8.788 -6.006 -8.522 1.00 14.42 C ATOM 109 O TYR A 6 9.465 -6.038 -9.550 1.00 3.21 O ATOM 110 CB TYR A 6 8.141 -3.667 -7.912 1.00 71.32 C ATOM 111 CG TYR A 6 7.126 -2.555 -8.050 1.00 44.43 C ATOM 112 CD1 TYR A 6 6.357 -2.428 -9.200 1.00 35.22 C ATOM 113 CD2 TYR A 6 6.937 -1.630 -7.030 1.00 62.22 C ATOM 114 CE1 TYR A 6 5.429 -1.413 -9.330 1.00 42.33 C ATOM 115 CE2 TYR A 6 6.011 -0.612 -7.151 1.00 61.34 C ATOM 116 CZ TYR A 6 5.260 -0.507 -8.303 1.00 70.55 C ATOM 117 OH TYR A 6 4.336 0.505 -8.429 1.00 62.30 O ATOM 0 H TYR A 6 6.521 -4.985 -6.597 1.00 64.35 H new ATOM 0 HA TYR A 6 7.149 -4.915 -9.354 1.00 42.22 H new ATOM 0 HB2 TYR A 6 8.445 -3.742 -6.868 1.00 71.32 H new ATOM 0 HB3 TYR A 6 9.031 -3.409 -8.486 1.00 71.32 H new ATOM 0 HD1 TYR A 6 6.487 -3.135 -10.006 1.00 35.22 H new ATOM 0 HD2 TYR A 6 7.524 -1.708 -6.127 1.00 62.22 H new ATOM 0 HE1 TYR A 6 4.839 -1.329 -10.231 1.00 42.33 H new ATOM 0 HE2 TYR A 6 5.876 0.098 -6.348 1.00 61.34 H new ATOM 0 HH TYR A 6 4.340 1.055 -7.618 1.00 62.30 H new ATOM 127 N LEU A 7 9.013 -6.801 -7.482 1.00 61.32 N ATOM 128 CA LEU A 7 10.094 -7.781 -7.489 1.00 10.02 C ATOM 129 C LEU A 7 9.656 -9.070 -8.177 1.00 4.00 C ATOM 130 O LEU A 7 10.481 -9.812 -8.710 1.00 44.44 O ATOM 131 CB LEU A 7 10.546 -8.081 -6.058 1.00 54.15 C ATOM 132 CG LEU A 7 11.648 -7.180 -5.500 1.00 33.13 C ATOM 133 CD1 LEU A 7 12.912 -7.301 -6.337 1.00 33.34 C ATOM 134 CD2 LEU A 7 11.178 -5.734 -5.446 1.00 0.31 C ATOM 0 H LEU A 7 8.462 -6.787 -6.624 1.00 61.32 H new ATOM 0 HA LEU A 7 10.930 -7.359 -8.047 1.00 10.02 H new ATOM 0 HB2 LEU A 7 9.679 -8.009 -5.402 1.00 54.15 H new ATOM 0 HB3 LEU A 7 10.893 -9.114 -6.017 1.00 54.15 H new ATOM 0 HG LEU A 7 11.877 -7.505 -4.485 1.00 33.13 H new ATOM 0 HD11 LEU A 7 13.685 -6.653 -5.925 1.00 33.34 H new ATOM 0 HD12 LEU A 7 13.260 -8.334 -6.324 1.00 33.34 H new ATOM 0 HD13 LEU A 7 12.698 -7.003 -7.364 1.00 33.34 H new ATOM 0 HD21 LEU A 7 11.975 -5.107 -5.046 1.00 0.31 H new ATOM 0 HD22 LEU A 7 10.921 -5.397 -6.450 1.00 0.31 H new ATOM 0 HD23 LEU A 7 10.301 -5.660 -4.803 1.00 0.31 H new ATOM 146 N SER A 8 8.353 -9.329 -8.163 1.00 32.34 N ATOM 147 CA SER A 8 7.805 -10.530 -8.784 1.00 4.41 C ATOM 148 C SER A 8 7.545 -10.302 -10.270 1.00 2.31 C ATOM 149 O SER A 8 7.864 -11.148 -11.105 1.00 25.11 O ATOM 150 CB SER A 8 6.509 -10.945 -8.085 1.00 62.15 C ATOM 151 OG SER A 8 6.215 -12.310 -8.326 1.00 61.34 O ATOM 0 H SER A 8 7.656 -8.724 -7.729 1.00 32.34 H new ATOM 0 HA SER A 8 8.538 -11.330 -8.680 1.00 4.41 H new ATOM 0 HB2 SER A 8 6.599 -10.773 -7.012 1.00 62.15 H new ATOM 0 HB3 SER A 8 5.686 -10.324 -8.439 1.00 62.15 H new ATOM 0 HG SER A 8 5.383 -12.551 -7.867 1.00 61.34 H new ATOM 157 N VAL A 9 6.963 -9.151 -10.593 1.00 34.34 N ATOM 158 CA VAL A 9 6.660 -8.810 -11.977 1.00 54.23 C ATOM 159 C VAL A 9 7.901 -8.921 -12.855 1.00 2.30 C ATOM 160 O VAL A 9 7.812 -9.256 -14.036 1.00 72.22 O ATOM 161 CB VAL A 9 6.089 -7.384 -12.092 1.00 2.32 C ATOM 162 CG1 VAL A 9 4.772 -7.273 -11.339 1.00 22.12 C ATOM 163 CG2 VAL A 9 7.095 -6.365 -11.576 1.00 74.22 C ATOM 0 H VAL A 9 6.692 -8.439 -9.914 1.00 34.34 H new ATOM 0 HA VAL A 9 5.910 -9.522 -12.321 1.00 54.23 H new ATOM 0 HB VAL A 9 5.897 -7.172 -13.144 1.00 2.32 H new ATOM 0 HG11 VAL A 9 4.384 -6.259 -11.432 1.00 22.12 H new ATOM 0 HG12 VAL A 9 4.053 -7.976 -11.759 1.00 22.12 H new ATOM 0 HG13 VAL A 9 4.934 -7.505 -10.286 1.00 22.12 H new ATOM 0 HG21 VAL A 9 6.676 -5.363 -11.664 1.00 74.22 H new ATOM 0 HG22 VAL A 9 7.320 -6.573 -10.530 1.00 74.22 H new ATOM 0 HG23 VAL A 9 8.011 -6.428 -12.164 1.00 74.22 H new ATOM 173 N PHE A 10 9.060 -8.637 -12.270 1.00 21.14 N ATOM 174 CA PHE A 10 10.321 -8.704 -12.998 1.00 63.44 C ATOM 175 C PHE A 10 10.590 -10.124 -13.490 1.00 41.45 C ATOM 176 O PHE A 10 11.272 -10.326 -14.495 1.00 43.32 O ATOM 177 CB PHE A 10 11.474 -8.234 -12.109 1.00 43.14 C ATOM 178 CG PHE A 10 11.744 -6.760 -12.208 1.00 11.44 C ATOM 179 CD1 PHE A 10 10.702 -5.847 -12.166 1.00 62.15 C ATOM 180 CD2 PHE A 10 13.039 -6.286 -12.342 1.00 23.32 C ATOM 181 CE1 PHE A 10 10.947 -4.490 -12.256 1.00 51.43 C ATOM 182 CE2 PHE A 10 13.290 -4.930 -12.432 1.00 21.24 C ATOM 183 CZ PHE A 10 12.243 -4.031 -12.390 1.00 54.21 C ATOM 0 H PHE A 10 9.152 -8.358 -11.293 1.00 21.14 H new ATOM 0 HA PHE A 10 10.247 -8.046 -13.863 1.00 63.44 H new ATOM 0 HB2 PHE A 10 11.249 -8.485 -11.073 1.00 43.14 H new ATOM 0 HB3 PHE A 10 12.378 -8.780 -12.380 1.00 43.14 H new ATOM 0 HD1 PHE A 10 9.687 -6.200 -12.062 1.00 62.15 H new ATOM 0 HD2 PHE A 10 13.862 -6.984 -12.377 1.00 23.32 H new ATOM 0 HE1 PHE A 10 10.126 -3.789 -12.222 1.00 51.43 H new ATOM 0 HE2 PHE A 10 14.304 -4.574 -12.535 1.00 21.24 H new ATOM 0 HZ PHE A 10 12.437 -2.971 -12.462 1.00 54.21 H new ATOM 193 N PHE A 11 10.049 -11.104 -12.775 1.00 2.14 N ATOM 194 CA PHE A 11 10.231 -12.505 -13.136 1.00 41.24 C ATOM 195 C PHE A 11 9.146 -12.961 -14.107 1.00 33.31 C ATOM 196 O PHE A 11 9.420 -13.682 -15.067 1.00 14.40 O ATOM 197 CB PHE A 11 10.213 -13.383 -11.884 1.00 24.42 C ATOM 198 CG PHE A 11 11.517 -13.390 -11.138 1.00 10.13 C ATOM 199 CD1 PHE A 11 11.948 -12.261 -10.459 1.00 74.13 C ATOM 200 CD2 PHE A 11 12.311 -14.525 -11.114 1.00 44.22 C ATOM 201 CE1 PHE A 11 13.147 -12.264 -9.773 1.00 20.23 C ATOM 202 CE2 PHE A 11 13.512 -14.534 -10.429 1.00 33.02 C ATOM 203 CZ PHE A 11 13.929 -13.402 -9.756 1.00 64.43 C ATOM 0 H PHE A 11 9.480 -10.954 -11.942 1.00 2.14 H new ATOM 0 HA PHE A 11 11.199 -12.605 -13.627 1.00 41.24 H new ATOM 0 HB2 PHE A 11 9.424 -13.035 -11.217 1.00 24.42 H new ATOM 0 HB3 PHE A 11 9.962 -14.404 -12.170 1.00 24.42 H new ATOM 0 HD1 PHE A 11 11.339 -11.369 -10.466 1.00 74.13 H new ATOM 0 HD2 PHE A 11 11.988 -15.413 -11.637 1.00 44.22 H new ATOM 0 HE1 PHE A 11 13.473 -11.377 -9.250 1.00 20.23 H new ATOM 0 HE2 PHE A 11 14.123 -15.424 -10.420 1.00 33.02 H new ATOM 0 HZ PHE A 11 14.865 -13.407 -9.217 1.00 64.43 H new ATOM 213 N ARG A 12 7.913 -12.537 -13.849 1.00 30.24 N ATOM 214 CA ARG A 12 6.786 -12.903 -14.697 1.00 74.34 C ATOM 215 C ARG A 12 6.928 -12.287 -16.086 1.00 13.20 C ATOM 216 O ARG A 12 6.472 -12.855 -17.079 1.00 44.40 O ATOM 217 CB ARG A 12 5.471 -12.451 -14.059 1.00 1.11 C ATOM 218 CG ARG A 12 5.290 -12.935 -12.630 1.00 33.43 C ATOM 219 CD ARG A 12 4.934 -14.413 -12.583 1.00 65.23 C ATOM 220 NE ARG A 12 4.201 -14.762 -11.369 1.00 62.14 N ATOM 221 CZ ARG A 12 4.783 -14.970 -10.194 1.00 1.05 C ATOM 222 NH1 ARG A 12 6.099 -14.864 -10.074 1.00 23.25 N ATOM 223 NH2 ARG A 12 4.048 -15.284 -9.134 1.00 50.24 N ATOM 0 H ARG A 12 7.670 -11.939 -13.059 1.00 30.24 H new ATOM 0 HA ARG A 12 6.778 -13.988 -14.798 1.00 74.34 H new ATOM 0 HB2 ARG A 12 5.425 -11.362 -14.073 1.00 1.11 H new ATOM 0 HB3 ARG A 12 4.640 -12.813 -14.664 1.00 1.11 H new ATOM 0 HG2 ARG A 12 6.208 -12.763 -12.067 1.00 33.43 H new ATOM 0 HG3 ARG A 12 4.505 -12.355 -12.145 1.00 33.43 H new ATOM 0 HD2 ARG A 12 4.333 -14.669 -13.455 1.00 65.23 H new ATOM 0 HD3 ARG A 12 5.846 -15.007 -12.639 1.00 65.23 H new ATOM 0 HE ARG A 12 3.187 -14.851 -11.427 1.00 62.14 H new ATOM 0 HH11 ARG A 12 6.667 -14.622 -10.886 1.00 23.25 H new ATOM 0 HH12 ARG A 12 6.543 -15.024 -9.170 1.00 23.25 H new ATOM 0 HH21 ARG A 12 3.035 -15.366 -9.222 1.00 50.24 H new ATOM 0 HH22 ARG A 12 4.496 -15.444 -8.232 1.00 50.24 H new ATOM 237 N LYS A 13 7.562 -11.121 -16.148 1.00 0.02 N ATOM 238 CA LYS A 13 7.766 -10.426 -17.414 1.00 34.44 C ATOM 239 C LYS A 13 8.539 -11.300 -18.395 1.00 65.34 C ATOM 240 O LYS A 13 8.134 -11.468 -19.546 1.00 34.00 O ATOM 241 CB LYS A 13 8.516 -9.113 -17.183 1.00 53.51 C ATOM 242 CG LYS A 13 8.517 -8.193 -18.392 1.00 1.22 C ATOM 243 CD LYS A 13 7.291 -7.295 -18.411 1.00 60.52 C ATOM 244 CE LYS A 13 7.340 -6.261 -17.297 1.00 51.24 C ATOM 245 NZ LYS A 13 6.590 -5.025 -17.655 1.00 44.23 N ATOM 0 H LYS A 13 7.944 -10.637 -15.336 1.00 0.02 H new ATOM 0 HA LYS A 13 6.788 -10.208 -17.842 1.00 34.44 H new ATOM 0 HB2 LYS A 13 8.065 -8.590 -16.339 1.00 53.51 H new ATOM 0 HB3 LYS A 13 9.546 -9.336 -16.906 1.00 53.51 H new ATOM 0 HG2 LYS A 13 9.418 -7.580 -18.383 1.00 1.22 H new ATOM 0 HG3 LYS A 13 8.546 -8.789 -19.304 1.00 1.22 H new ATOM 0 HD2 LYS A 13 7.223 -6.790 -19.375 1.00 60.52 H new ATOM 0 HD3 LYS A 13 6.392 -7.902 -18.306 1.00 60.52 H new ATOM 0 HE2 LYS A 13 6.922 -6.689 -16.386 1.00 51.24 H new ATOM 0 HE3 LYS A 13 8.378 -6.007 -17.083 1.00 51.24 H new ATOM 0 HZ1 LYS A 13 6.647 -4.345 -16.870 1.00 44.23 H new ATOM 0 HZ2 LYS A 13 7.005 -4.603 -18.510 1.00 44.23 H new ATOM 0 HZ3 LYS A 13 5.594 -5.263 -17.835 1.00 44.23 H new ATOM 259 N HIS A 14 9.655 -11.856 -17.934 1.00 21.33 N ATOM 260 CA HIS A 14 10.485 -12.715 -18.771 1.00 74.33 C ATOM 261 C HIS A 14 9.990 -14.158 -18.728 1.00 52.11 C ATOM 262 O HIS A 14 9.570 -14.711 -19.745 1.00 55.50 O ATOM 263 CB HIS A 14 11.943 -12.650 -18.318 1.00 24.30 C ATOM 264 CG HIS A 14 12.677 -11.449 -18.829 1.00 53.34 C ATOM 265 ND1 HIS A 14 12.818 -11.168 -20.172 1.00 61.51 N ATOM 266 CD2 HIS A 14 13.310 -10.451 -18.170 1.00 12.24 C ATOM 267 CE1 HIS A 14 13.508 -10.051 -20.316 1.00 70.11 C ATOM 268 NE2 HIS A 14 13.818 -9.595 -19.116 1.00 21.22 N ATOM 0 H HIS A 14 10.005 -11.727 -16.985 1.00 21.33 H new ATOM 0 HA HIS A 14 10.416 -12.356 -19.798 1.00 74.33 H new ATOM 0 HB2 HIS A 14 11.976 -12.649 -17.229 1.00 24.30 H new ATOM 0 HB3 HIS A 14 12.459 -13.550 -18.652 1.00 24.30 H new ATOM 0 HD2 HIS A 14 13.399 -10.347 -17.099 1.00 12.24 H new ATOM 0 HE1 HIS A 14 13.774 -9.589 -21.255 1.00 70.11 H new ATOM 0 HE2 HIS A 14 14.348 -8.745 -18.923 1.00 21.22 H new ATOM 276 N ILE A 15 10.044 -14.761 -17.546 1.00 33.54 N ATOM 277 CA ILE A 15 9.601 -16.139 -17.371 1.00 33.11 C ATOM 278 C ILE A 15 8.153 -16.312 -17.816 1.00 54.45 C ATOM 279 O ILE A 15 7.877 -16.922 -18.850 1.00 23.52 O ATOM 280 CB ILE A 15 9.732 -16.591 -15.904 1.00 41.04 C ATOM 281 CG1 ILE A 15 11.181 -16.451 -15.433 1.00 12.24 C ATOM 282 CG2 ILE A 15 9.255 -18.027 -15.748 1.00 20.10 C ATOM 283 CD1 ILE A 15 11.333 -16.495 -13.928 1.00 63.23 C ATOM 0 H ILE A 15 10.390 -14.318 -16.695 1.00 33.54 H new ATOM 0 HA ILE A 15 10.247 -16.759 -17.993 1.00 33.11 H new ATOM 0 HB ILE A 15 9.104 -15.951 -15.284 1.00 41.04 H new ATOM 0 HG12 ILE A 15 11.777 -17.250 -15.874 1.00 12.24 H new ATOM 0 HG13 ILE A 15 11.586 -15.509 -15.804 1.00 12.24 H new ATOM 0 HG21 ILE A 15 9.354 -18.332 -14.706 1.00 20.10 H new ATOM 0 HG22 ILE A 15 8.210 -18.098 -16.049 1.00 20.10 H new ATOM 0 HG23 ILE A 15 9.859 -18.681 -16.376 1.00 20.10 H new ATOM 0 HD11 ILE A 15 12.386 -16.390 -13.665 1.00 63.23 H new ATOM 0 HD12 ILE A 15 10.764 -15.680 -13.481 1.00 63.23 H new ATOM 0 HD13 ILE A 15 10.958 -17.447 -13.552 1.00 63.23 H new ATOM 295 N THR A 16 7.228 -15.768 -17.031 1.00 4.43 N ATOM 296 CA THR A 16 5.808 -15.860 -17.344 1.00 21.31 C ATOM 297 C THR A 16 5.457 -15.013 -18.562 1.00 22.52 C ATOM 298 O THR A 16 4.604 -15.388 -19.367 1.00 31.35 O ATOM 299 CB THR A 16 4.940 -15.411 -16.153 1.00 71.53 C ATOM 300 OG1 THR A 16 5.388 -16.049 -14.952 1.00 71.42 O ATOM 301 CG2 THR A 16 3.476 -15.746 -16.395 1.00 54.41 C ATOM 0 H THR A 16 7.438 -15.258 -16.173 1.00 4.43 H new ATOM 0 HA THR A 16 5.600 -16.908 -17.561 1.00 21.31 H new ATOM 0 HB THR A 16 5.037 -14.330 -16.048 1.00 71.53 H new ATOM 0 HG1 THR A 16 4.659 -16.583 -14.574 1.00 71.42 H new ATOM 0 HG21 THR A 16 2.882 -15.420 -15.541 1.00 54.41 H new ATOM 0 HG22 THR A 16 3.130 -15.236 -17.294 1.00 54.41 H new ATOM 0 HG23 THR A 16 3.366 -16.823 -16.524 1.00 54.41 H new