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 X(o=0,f=0) USER MOD Single : A 16 THR OG1 : rot -140:sc= -0.346 USER MOD ----------------------------------------------------------------- ATOM 82 N ARG A 5 5.524 -7.153 -5.470 1.00 12.04 N ATOM 83 CA ARG A 5 5.018 -7.360 -6.821 1.00 72.41 C ATOM 84 C ARG A 5 6.024 -6.871 -7.859 1.00 74.42 C ATOM 85 O ARG A 5 6.179 -7.476 -8.920 1.00 45.03 O ATOM 86 CB ARG A 5 3.684 -6.635 -7.006 1.00 50.51 C ATOM 87 CG ARG A 5 3.064 -6.840 -8.379 1.00 3.42 C ATOM 88 CD ARG A 5 2.322 -8.164 -8.463 1.00 21.22 C ATOM 89 NE ARG A 5 1.226 -8.240 -7.500 1.00 44.42 N ATOM 90 CZ ARG A 5 0.317 -9.208 -7.496 1.00 24.22 C ATOM 91 NH1 ARG A 5 0.373 -10.178 -8.398 1.00 22.31 N ATOM 92 NH2 ARG A 5 -0.650 -9.208 -6.587 1.00 42.14 N ATOM 0 HA ARG A 5 4.865 -8.430 -6.965 1.00 72.41 H new ATOM 0 HB2 ARG A 5 2.984 -6.981 -6.245 1.00 50.51 H new ATOM 0 HB3 ARG A 5 3.834 -5.568 -6.840 1.00 50.51 H new ATOM 0 HG2 ARG A 5 2.377 -6.022 -8.595 1.00 3.42 H new ATOM 0 HG3 ARG A 5 3.844 -6.810 -9.140 1.00 3.42 H new ATOM 0 HD2 ARG A 5 1.929 -8.296 -9.471 1.00 21.22 H new ATOM 0 HD3 ARG A 5 3.019 -8.982 -8.284 1.00 21.22 H new ATOM 0 HE ARG A 5 1.155 -7.509 -6.792 1.00 44.42 H new ATOM 0 HH11 ARG A 5 1.116 -10.182 -9.097 1.00 22.31 H new ATOM 0 HH12 ARG A 5 -0.326 -10.920 -8.393 1.00 22.31 H new ATOM 0 HH21 ARG A 5 -0.695 -8.464 -5.891 1.00 42.14 H new ATOM 0 HH22 ARG A 5 -1.348 -9.952 -6.585 1.00 42.14 H new ATOM 106 N TYR A 6 6.703 -5.774 -7.546 1.00 13.42 N ATOM 107 CA TYR A 6 7.691 -5.201 -8.452 1.00 61.53 C ATOM 108 C TYR A 6 8.863 -6.157 -8.653 1.00 43.05 C ATOM 109 O TYR A 6 9.541 -6.120 -9.681 1.00 42.53 O ATOM 110 CB TYR A 6 8.197 -3.863 -7.911 1.00 34.35 C ATOM 111 CG TYR A 6 7.178 -2.750 -8.000 1.00 54.14 C ATOM 112 CD1 TYR A 6 6.640 -2.371 -9.225 1.00 4.45 C ATOM 113 CD2 TYR A 6 6.753 -2.077 -6.862 1.00 13.51 C ATOM 114 CE1 TYR A 6 5.710 -1.353 -9.312 1.00 33.43 C ATOM 115 CE2 TYR A 6 5.821 -1.059 -6.939 1.00 64.34 C ATOM 116 CZ TYR A 6 5.303 -0.701 -8.166 1.00 60.24 C ATOM 117 OH TYR A 6 4.376 0.313 -8.248 1.00 62.41 O ATOM 0 H TYR A 6 6.587 -5.263 -6.671 1.00 13.42 H new ATOM 0 HA TYR A 6 7.210 -5.036 -9.416 1.00 61.53 H new ATOM 0 HB2 TYR A 6 8.494 -3.990 -6.870 1.00 34.35 H new ATOM 0 HB3 TYR A 6 9.090 -3.572 -8.464 1.00 34.35 H new ATOM 0 HD1 TYR A 6 6.954 -2.881 -10.124 1.00 4.45 H new ATOM 0 HD2 TYR A 6 7.158 -2.354 -5.900 1.00 13.51 H new ATOM 0 HE1 TYR A 6 5.304 -1.069 -10.272 1.00 33.43 H new ATOM 0 HE2 TYR A 6 5.500 -0.547 -6.044 1.00 64.34 H new ATOM 0 HH TYR A 6 4.197 0.666 -7.351 1.00 62.41 H new ATOM 127 N LEU A 7 9.096 -7.013 -7.665 1.00 21.30 N ATOM 128 CA LEU A 7 10.186 -7.981 -7.732 1.00 11.14 C ATOM 129 C LEU A 7 9.757 -9.233 -8.490 1.00 40.33 C ATOM 130 O LEU A 7 10.587 -9.936 -9.066 1.00 73.24 O ATOM 131 CB LEU A 7 10.647 -8.357 -6.322 1.00 74.54 C ATOM 132 CG LEU A 7 11.659 -7.414 -5.673 1.00 0.44 C ATOM 133 CD1 LEU A 7 12.968 -7.421 -6.446 1.00 43.42 C ATOM 134 CD2 LEU A 7 11.095 -6.003 -5.588 1.00 10.21 C ATOM 0 H LEU A 7 8.545 -7.057 -6.808 1.00 21.30 H new ATOM 0 HA LEU A 7 11.016 -7.521 -8.269 1.00 11.14 H new ATOM 0 HB2 LEU A 7 9.770 -8.415 -5.678 1.00 74.54 H new ATOM 0 HB3 LEU A 7 11.082 -9.356 -6.358 1.00 74.54 H new ATOM 0 HG LEU A 7 11.857 -7.766 -4.661 1.00 0.44 H new ATOM 0 HD11 LEU A 7 13.676 -6.744 -5.969 1.00 43.42 H new ATOM 0 HD12 LEU A 7 13.380 -8.430 -6.454 1.00 43.42 H new ATOM 0 HD13 LEU A 7 12.787 -7.095 -7.470 1.00 43.42 H new ATOM 0 HD21 LEU A 7 11.829 -5.345 -5.123 1.00 10.21 H new ATOM 0 HD22 LEU A 7 10.867 -5.641 -6.591 1.00 10.21 H new ATOM 0 HD23 LEU A 7 10.184 -6.011 -4.989 1.00 10.21 H new ATOM 146 N SER A 8 8.456 -9.503 -8.488 1.00 33.33 N ATOM 147 CA SER A 8 7.916 -10.671 -9.174 1.00 64.24 C ATOM 148 C SER A 8 7.644 -10.360 -10.643 1.00 33.01 C ATOM 149 O SER A 8 7.920 -11.174 -11.524 1.00 30.42 O ATOM 150 CB SER A 8 6.629 -11.141 -8.493 1.00 44.52 C ATOM 151 OG SER A 8 6.402 -12.519 -8.728 1.00 31.42 O ATOM 0 H SER A 8 7.756 -8.929 -8.019 1.00 33.33 H new ATOM 0 HA SER A 8 8.658 -11.468 -9.120 1.00 64.24 H new ATOM 0 HB2 SER A 8 6.693 -10.958 -7.420 1.00 44.52 H new ATOM 0 HB3 SER A 8 5.784 -10.561 -8.865 1.00 44.52 H new ATOM 0 HG SER A 8 5.575 -12.795 -8.281 1.00 31.42 H new ATOM 157 N VAL A 9 7.099 -9.175 -10.899 1.00 10.21 N ATOM 158 CA VAL A 9 6.789 -8.754 -12.260 1.00 41.20 C ATOM 159 C VAL A 9 8.038 -8.757 -13.134 1.00 42.20 C ATOM 160 O VAL A 9 7.959 -8.945 -14.348 1.00 60.41 O ATOM 161 CB VAL A 9 6.163 -7.347 -12.283 1.00 52.25 C ATOM 162 CG1 VAL A 9 4.859 -7.329 -11.500 1.00 24.24 C ATOM 163 CG2 VAL A 9 7.140 -6.320 -11.732 1.00 2.21 C ATOM 0 H VAL A 9 6.863 -8.489 -10.182 1.00 10.21 H new ATOM 0 HA VAL A 9 6.070 -9.470 -12.657 1.00 41.20 H new ATOM 0 HB VAL A 9 5.941 -7.084 -13.317 1.00 52.25 H new ATOM 0 HG11 VAL A 9 4.432 -6.327 -11.528 1.00 24.24 H new ATOM 0 HG12 VAL A 9 4.158 -8.035 -11.945 1.00 24.24 H new ATOM 0 HG13 VAL A 9 5.052 -7.613 -10.465 1.00 24.24 H new ATOM 0 HG21 VAL A 9 6.681 -5.332 -11.756 1.00 2.21 H new ATOM 0 HG22 VAL A 9 7.396 -6.576 -10.704 1.00 2.21 H new ATOM 0 HG23 VAL A 9 8.044 -6.315 -12.341 1.00 2.21 H new ATOM 173 N PHE A 10 9.192 -8.547 -12.509 1.00 32.14 N ATOM 174 CA PHE A 10 10.459 -8.525 -13.229 1.00 63.13 C ATOM 175 C PHE A 10 10.813 -9.915 -13.750 1.00 22.13 C ATOM 176 O PHE A 10 11.523 -10.055 -14.746 1.00 22.32 O ATOM 177 CB PHE A 10 11.577 -8.008 -12.322 1.00 4.11 C ATOM 178 CG PHE A 10 11.773 -6.521 -12.400 1.00 1.31 C ATOM 179 CD1 PHE A 10 10.688 -5.662 -12.335 1.00 0.52 C ATOM 180 CD2 PHE A 10 13.042 -5.982 -12.538 1.00 1.02 C ATOM 181 CE1 PHE A 10 10.865 -4.293 -12.407 1.00 45.22 C ATOM 182 CE2 PHE A 10 13.226 -4.614 -12.610 1.00 52.13 C ATOM 183 CZ PHE A 10 12.136 -3.768 -12.544 1.00 31.31 C ATOM 0 H PHE A 10 9.275 -8.390 -11.505 1.00 32.14 H new ATOM 0 HA PHE A 10 10.352 -7.853 -14.081 1.00 63.13 H new ATOM 0 HB2 PHE A 10 11.354 -8.283 -11.291 1.00 4.11 H new ATOM 0 HB3 PHE A 10 12.510 -8.504 -12.590 1.00 4.11 H new ATOM 0 HD1 PHE A 10 9.693 -6.067 -12.227 1.00 0.52 H new ATOM 0 HD2 PHE A 10 13.898 -6.639 -12.590 1.00 1.02 H new ATOM 0 HE1 PHE A 10 10.011 -3.634 -12.356 1.00 45.22 H new ATOM 0 HE2 PHE A 10 14.221 -4.207 -12.718 1.00 52.13 H new ATOM 0 HZ PHE A 10 12.277 -2.699 -12.599 1.00 31.31 H new ATOM 193 N PHE A 11 10.314 -10.941 -13.068 1.00 13.52 N ATOM 194 CA PHE A 11 10.578 -12.320 -13.459 1.00 73.22 C ATOM 195 C PHE A 11 9.533 -12.812 -14.457 1.00 45.24 C ATOM 196 O PHE A 11 9.854 -13.534 -15.402 1.00 14.32 O ATOM 197 CB PHE A 11 10.590 -13.229 -12.228 1.00 11.51 C ATOM 198 CG PHE A 11 11.894 -13.212 -11.483 1.00 43.54 C ATOM 199 CD1 PHE A 11 12.429 -12.019 -11.023 1.00 34.25 C ATOM 200 CD2 PHE A 11 12.586 -14.388 -11.245 1.00 23.01 C ATOM 201 CE1 PHE A 11 13.629 -12.000 -10.337 1.00 34.03 C ATOM 202 CE2 PHE A 11 13.786 -14.375 -10.559 1.00 63.14 C ATOM 203 CZ PHE A 11 14.309 -13.180 -10.106 1.00 13.42 C ATOM 0 H PHE A 11 9.724 -10.843 -12.242 1.00 13.52 H new ATOM 0 HA PHE A 11 11.557 -12.354 -13.937 1.00 73.22 H new ATOM 0 HB2 PHE A 11 9.791 -12.923 -11.553 1.00 11.51 H new ATOM 0 HB3 PHE A 11 10.371 -14.251 -12.539 1.00 11.51 H new ATOM 0 HD1 PHE A 11 11.902 -11.093 -11.203 1.00 34.25 H new ATOM 0 HD2 PHE A 11 12.184 -15.325 -11.599 1.00 23.01 H new ATOM 0 HE1 PHE A 11 14.034 -11.064 -9.982 1.00 34.03 H new ATOM 0 HE2 PHE A 11 14.314 -15.299 -10.377 1.00 63.14 H new ATOM 0 HZ PHE A 11 15.248 -13.168 -9.572 1.00 13.42 H new ATOM 213 N ARG A 12 8.284 -12.416 -14.240 1.00 54.54 N ATOM 214 CA ARG A 12 7.192 -12.817 -15.119 1.00 15.40 C ATOM 215 C ARG A 12 7.476 -12.407 -16.561 1.00 72.53 C ATOM 216 O ARG A 12 6.974 -13.022 -17.503 1.00 0.30 O ATOM 217 CB ARG A 12 5.876 -12.192 -14.650 1.00 70.14 C ATOM 218 CG ARG A 12 5.472 -12.605 -13.244 1.00 64.45 C ATOM 219 CD ARG A 12 4.008 -13.010 -13.182 1.00 12.14 C ATOM 220 NE ARG A 12 3.549 -13.192 -11.807 1.00 52.02 N ATOM 221 CZ ARG A 12 3.195 -12.189 -11.011 1.00 44.35 C ATOM 222 NH1 ARG A 12 3.248 -10.939 -11.452 1.00 33.15 N ATOM 223 NH2 ARG A 12 2.788 -12.435 -9.773 1.00 0.42 N ATOM 0 H ARG A 12 8.002 -11.818 -13.463 1.00 54.54 H new ATOM 0 HA ARG A 12 7.106 -13.903 -15.078 1.00 15.40 H new ATOM 0 HB2 ARG A 12 5.965 -11.106 -14.689 1.00 70.14 H new ATOM 0 HB3 ARG A 12 5.083 -12.472 -15.344 1.00 70.14 H new ATOM 0 HG2 ARG A 12 6.095 -13.437 -12.915 1.00 64.45 H new ATOM 0 HG3 ARG A 12 5.652 -11.780 -12.555 1.00 64.45 H new ATOM 0 HD2 ARG A 12 3.400 -12.248 -13.669 1.00 12.14 H new ATOM 0 HD3 ARG A 12 3.864 -13.936 -13.738 1.00 12.14 H new ATOM 0 HE ARG A 12 3.497 -14.141 -11.438 1.00 52.02 H new ATOM 0 HH11 ARG A 12 3.561 -10.747 -12.404 1.00 33.15 H new ATOM 0 HH12 ARG A 12 2.976 -10.170 -10.839 1.00 33.15 H new ATOM 0 HH21 ARG A 12 2.747 -13.395 -9.431 1.00 0.42 H new ATOM 0 HH22 ARG A 12 2.516 -11.664 -9.163 1.00 0.42 H new ATOM 237 N LYS A 13 8.284 -11.366 -16.727 1.00 13.31 N ATOM 238 CA LYS A 13 8.636 -10.874 -18.053 1.00 44.44 C ATOM 239 C LYS A 13 9.497 -11.888 -18.799 1.00 61.40 C ATOM 240 O LYS A 13 9.495 -11.934 -20.030 1.00 21.03 O ATOM 241 CB LYS A 13 9.380 -9.541 -17.944 1.00 41.43 C ATOM 242 CG LYS A 13 9.318 -8.704 -19.210 1.00 52.05 C ATOM 243 CD LYS A 13 7.956 -8.053 -19.382 1.00 53.31 C ATOM 244 CE LYS A 13 7.858 -6.752 -18.601 1.00 14.54 C ATOM 245 NZ LYS A 13 6.479 -6.190 -18.629 1.00 53.02 N ATOM 0 H LYS A 13 8.708 -10.846 -15.959 1.00 13.31 H new ATOM 0 HA LYS A 13 7.713 -10.724 -18.614 1.00 44.44 H new ATOM 0 HB2 LYS A 13 8.960 -8.967 -17.118 1.00 41.43 H new ATOM 0 HB3 LYS A 13 10.424 -9.736 -17.698 1.00 41.43 H new ATOM 0 HG2 LYS A 13 10.089 -7.934 -19.176 1.00 52.05 H new ATOM 0 HG3 LYS A 13 9.533 -9.333 -20.074 1.00 52.05 H new ATOM 0 HD2 LYS A 13 7.775 -7.859 -20.439 1.00 53.31 H new ATOM 0 HD3 LYS A 13 7.178 -8.739 -19.047 1.00 53.31 H new ATOM 0 HE2 LYS A 13 8.158 -6.925 -17.568 1.00 14.54 H new ATOM 0 HE3 LYS A 13 8.555 -6.025 -19.018 1.00 14.54 H new ATOM 0 HZ1 LYS A 13 6.454 -5.304 -18.085 1.00 53.02 H new ATOM 0 HZ2 LYS A 13 6.201 -6.000 -19.613 1.00 53.02 H new ATOM 0 HZ3 LYS A 13 5.817 -6.873 -18.208 1.00 53.02 H new ATOM 259 N HIS A 14 10.231 -12.702 -18.046 1.00 41.13 N ATOM 260 CA HIS A 14 11.095 -13.718 -18.637 1.00 1.03 C ATOM 261 C HIS A 14 10.480 -15.107 -18.489 1.00 3.51 C ATOM 262 O HIS A 14 10.182 -15.772 -19.481 1.00 23.40 O ATOM 263 CB HIS A 14 12.476 -13.687 -17.981 1.00 42.44 C ATOM 264 CG HIS A 14 13.306 -12.509 -18.390 1.00 3.22 C ATOM 265 ND1 HIS A 14 14.202 -12.546 -19.438 1.00 30.45 N ATOM 266 CD2 HIS A 14 13.372 -11.254 -17.886 1.00 34.32 C ATOM 267 CE1 HIS A 14 14.784 -11.367 -19.559 1.00 54.51 C ATOM 268 NE2 HIS A 14 14.297 -10.564 -18.630 1.00 31.24 N ATOM 0 H HIS A 14 10.245 -12.678 -17.026 1.00 41.13 H new ATOM 0 HA HIS A 14 11.200 -13.497 -19.699 1.00 1.03 H new ATOM 0 HB2 HIS A 14 12.355 -13.677 -16.898 1.00 42.44 H new ATOM 0 HB3 HIS A 14 13.010 -14.603 -18.234 1.00 42.44 H new ATOM 0 HD2 HIS A 14 12.803 -10.868 -17.053 1.00 34.32 H new ATOM 0 HE1 HIS A 14 15.531 -11.104 -20.293 1.00 54.51 H new ATOM 0 HE2 HIS A 14 14.565 -9.590 -18.488 1.00 31.24 H new ATOM 276 N ILE A 15 10.294 -15.537 -17.246 1.00 3.44 N ATOM 277 CA ILE A 15 9.715 -16.845 -16.969 1.00 70.32 C ATOM 278 C ILE A 15 8.255 -16.904 -17.407 1.00 65.12 C ATOM 279 O ILE A 15 7.907 -17.612 -18.353 1.00 11.30 O ATOM 280 CB ILE A 15 9.804 -17.196 -15.472 1.00 45.32 C ATOM 281 CG1 ILE A 15 11.262 -17.179 -15.008 1.00 45.14 C ATOM 282 CG2 ILE A 15 9.174 -18.555 -15.208 1.00 25.12 C ATOM 283 CD1 ILE A 15 11.687 -15.862 -14.398 1.00 2.22 C ATOM 0 H ILE A 15 10.536 -14.998 -16.414 1.00 3.44 H new ATOM 0 HA ILE A 15 10.293 -17.572 -17.539 1.00 70.32 H new ATOM 0 HB ILE A 15 9.253 -16.446 -14.905 1.00 45.32 H new ATOM 0 HG12 ILE A 15 11.411 -17.974 -14.277 1.00 45.14 H new ATOM 0 HG13 ILE A 15 11.908 -17.402 -15.857 1.00 45.14 H new ATOM 0 HG21 ILE A 15 9.245 -18.789 -14.146 1.00 25.12 H new ATOM 0 HG22 ILE A 15 8.126 -18.534 -15.506 1.00 25.12 H new ATOM 0 HG23 ILE A 15 9.699 -19.317 -15.783 1.00 25.12 H new ATOM 0 HD11 ILE A 15 12.731 -15.923 -14.092 1.00 2.22 H new ATOM 0 HD12 ILE A 15 11.570 -15.066 -15.133 1.00 2.22 H new ATOM 0 HD13 ILE A 15 11.066 -15.647 -13.528 1.00 2.22 H new ATOM 295 N THR A 16 7.404 -16.154 -16.714 1.00 5.10 N ATOM 296 CA THR A 16 5.982 -16.120 -17.031 1.00 44.51 C ATOM 297 C THR A 16 5.732 -15.411 -18.357 1.00 72.24 C ATOM 298 O THR A 16 4.950 -15.880 -19.185 1.00 42.14 O ATOM 299 CB THR A 16 5.177 -15.413 -15.924 1.00 40.25 C ATOM 300 OG1 THR A 16 5.714 -15.746 -14.639 1.00 54.23 O ATOM 301 CG2 THR A 16 3.710 -15.810 -15.985 1.00 72.04 C ATOM 0 H THR A 16 7.675 -15.562 -15.929 1.00 5.10 H new ATOM 0 HA THR A 16 5.650 -17.155 -17.107 1.00 44.51 H new ATOM 0 HB THR A 16 5.253 -14.337 -16.081 1.00 40.25 H new ATOM 0 HG1 THR A 16 4.981 -15.881 -14.003 1.00 54.23 H new ATOM 0 HG21 THR A 16 3.161 -15.299 -15.194 1.00 72.04 H new ATOM 0 HG22 THR A 16 3.297 -15.529 -16.954 1.00 72.04 H new ATOM 0 HG23 THR A 16 3.619 -16.888 -15.851 1.00 72.04 H new