USER MOD reduce.3.24.130724 H: found=0, std=0, add=103, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 103 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+ -172:sc= 0 (180deg=-0.011) USER MOD Single : A 14 HIS : no HD1:sc= 0 X(o=0,f=-0.0085) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 106 N TYR A 6 -4.425 -2.347 0.540 1.00 1.14 N ATOM 107 CA TYR A 6 -3.921 -2.087 -0.803 1.00 41.33 C ATOM 108 C TYR A 6 -2.975 -0.890 -0.806 1.00 62.04 C ATOM 109 O TYR A 6 -2.022 -0.839 -1.586 1.00 3.21 O ATOM 110 CB TYR A 6 -5.082 -1.835 -1.766 1.00 65.32 C ATOM 111 CG TYR A 6 -6.332 -2.614 -1.424 1.00 11.21 C ATOM 112 CD1 TYR A 6 -7.261 -2.112 -0.521 1.00 60.13 C ATOM 113 CD2 TYR A 6 -6.585 -3.851 -2.004 1.00 31.00 C ATOM 114 CE1 TYR A 6 -8.404 -2.820 -0.204 1.00 70.04 C ATOM 115 CE2 TYR A 6 -7.726 -4.565 -1.695 1.00 43.13 C ATOM 116 CZ TYR A 6 -8.632 -4.047 -0.794 1.00 41.41 C ATOM 117 OH TYR A 6 -9.771 -4.754 -0.483 1.00 3.13 O ATOM 0 HA TYR A 6 -3.368 -2.966 -1.133 1.00 41.33 H new ATOM 0 HB2 TYR A 6 -5.317 -0.771 -1.768 1.00 65.32 H new ATOM 0 HB3 TYR A 6 -4.767 -2.094 -2.777 1.00 65.32 H new ATOM 0 HD1 TYR A 6 -7.086 -1.152 -0.059 1.00 60.13 H new ATOM 0 HD2 TYR A 6 -5.877 -4.261 -2.709 1.00 31.00 H new ATOM 0 HE1 TYR A 6 -9.115 -2.416 0.501 1.00 70.04 H new ATOM 0 HE2 TYR A 6 -7.908 -5.524 -2.157 1.00 43.13 H new ATOM 0 HH TYR A 6 -9.781 -5.596 -0.984 1.00 3.13 H new ATOM 127 N LEU A 7 -3.243 0.071 0.070 1.00 42.21 N ATOM 128 CA LEU A 7 -2.416 1.269 0.171 1.00 70.35 C ATOM 129 C LEU A 7 -1.183 1.008 1.031 1.00 11.52 C ATOM 130 O LEU A 7 -0.204 1.752 0.971 1.00 33.01 O ATOM 131 CB LEU A 7 -3.227 2.425 0.757 1.00 15.31 C ATOM 132 CG LEU A 7 -4.419 2.899 -0.075 1.00 22.30 C ATOM 133 CD1 LEU A 7 -4.026 3.045 -1.536 1.00 45.51 C ATOM 134 CD2 LEU A 7 -5.588 1.935 0.070 1.00 10.21 C ATOM 0 H LEU A 7 -4.027 0.045 0.722 1.00 42.21 H new ATOM 0 HA LEU A 7 -2.086 1.539 -0.832 1.00 70.35 H new ATOM 0 HB2 LEU A 7 -3.592 2.125 1.739 1.00 15.31 H new ATOM 0 HB3 LEU A 7 -2.557 3.271 0.910 1.00 15.31 H new ATOM 0 HG LEU A 7 -4.730 3.876 0.296 1.00 22.30 H new ATOM 0 HD11 LEU A 7 -4.887 3.383 -2.112 1.00 45.51 H new ATOM 0 HD12 LEU A 7 -3.221 3.774 -1.625 1.00 45.51 H new ATOM 0 HD13 LEU A 7 -3.688 2.082 -1.920 1.00 45.51 H new ATOM 0 HD21 LEU A 7 -6.427 2.288 -0.529 1.00 10.21 H new ATOM 0 HD22 LEU A 7 -5.288 0.945 -0.274 1.00 10.21 H new ATOM 0 HD23 LEU A 7 -5.887 1.880 1.117 1.00 10.21 H new ATOM 146 N SER A 8 -1.239 -0.052 1.829 1.00 21.52 N ATOM 147 CA SER A 8 -0.127 -0.410 2.703 1.00 74.10 C ATOM 148 C SER A 8 1.064 -0.908 1.891 1.00 0.34 C ATOM 149 O SER A 8 2.180 -1.007 2.401 1.00 24.24 O ATOM 150 CB SER A 8 -0.562 -1.483 3.702 1.00 23.43 C ATOM 151 OG SER A 8 -0.419 -1.027 5.037 1.00 53.10 O ATOM 0 H SER A 8 -2.042 -0.678 1.889 1.00 21.52 H new ATOM 0 HA SER A 8 0.176 0.483 3.249 1.00 74.10 H new ATOM 0 HB2 SER A 8 -1.601 -1.756 3.517 1.00 23.43 H new ATOM 0 HB3 SER A 8 0.035 -2.383 3.556 1.00 23.43 H new ATOM 0 HG SER A 8 -0.705 -1.731 5.656 1.00 53.10 H new ATOM 157 N VAL A 9 0.819 -1.219 0.622 1.00 2.33 N ATOM 158 CA VAL A 9 1.871 -1.705 -0.262 1.00 70.12 C ATOM 159 C VAL A 9 2.077 -0.762 -1.442 1.00 12.43 C ATOM 160 O VAL A 9 3.170 -0.681 -2.003 1.00 22.44 O ATOM 161 CB VAL A 9 1.549 -3.114 -0.796 1.00 73.14 C ATOM 162 CG1 VAL A 9 1.181 -4.047 0.347 1.00 74.34 C ATOM 163 CG2 VAL A 9 0.429 -3.050 -1.825 1.00 0.12 C ATOM 0 H VAL A 9 -0.099 -1.143 0.184 1.00 2.33 H new ATOM 0 HA VAL A 9 2.786 -1.748 0.329 1.00 70.12 H new ATOM 0 HB VAL A 9 2.439 -3.511 -1.285 1.00 73.14 H new ATOM 0 HG11 VAL A 9 0.957 -5.037 -0.049 1.00 74.34 H new ATOM 0 HG12 VAL A 9 2.016 -4.116 1.044 1.00 74.34 H new ATOM 0 HG13 VAL A 9 0.306 -3.658 0.867 1.00 74.34 H new ATOM 0 HG21 VAL A 9 0.214 -4.054 -2.192 1.00 0.12 H new ATOM 0 HG22 VAL A 9 -0.466 -2.633 -1.363 1.00 0.12 H new ATOM 0 HG23 VAL A 9 0.736 -2.417 -2.658 1.00 0.12 H new ATOM 173 N PHE A 10 1.020 -0.048 -1.813 1.00 12.12 N ATOM 174 CA PHE A 10 1.084 0.891 -2.927 1.00 10.02 C ATOM 175 C PHE A 10 1.926 2.110 -2.563 1.00 13.44 C ATOM 176 O PHE A 10 2.671 2.634 -3.391 1.00 14.54 O ATOM 177 CB PHE A 10 -0.324 1.332 -3.332 1.00 71.02 C ATOM 178 CG PHE A 10 -0.725 0.870 -4.704 1.00 52.31 C ATOM 179 CD1 PHE A 10 -0.057 1.331 -5.827 1.00 74.02 C ATOM 180 CD2 PHE A 10 -1.772 -0.023 -4.871 1.00 5.15 C ATOM 181 CE1 PHE A 10 -0.424 0.908 -7.091 1.00 21.43 C ATOM 182 CE2 PHE A 10 -2.142 -0.449 -6.132 1.00 33.21 C ATOM 183 CZ PHE A 10 -1.468 0.018 -7.244 1.00 21.42 C ATOM 0 H PHE A 10 0.108 -0.102 -1.359 1.00 12.12 H new ATOM 0 HA PHE A 10 1.555 0.385 -3.770 1.00 10.02 H new ATOM 0 HB2 PHE A 10 -1.040 0.949 -2.605 1.00 71.02 H new ATOM 0 HB3 PHE A 10 -0.381 2.420 -3.292 1.00 71.02 H new ATOM 0 HD1 PHE A 10 0.760 2.029 -5.714 1.00 74.02 H new ATOM 0 HD2 PHE A 10 -2.304 -0.390 -4.006 1.00 5.15 H new ATOM 0 HE1 PHE A 10 0.106 1.274 -7.958 1.00 21.43 H new ATOM 0 HE2 PHE A 10 -2.958 -1.147 -6.249 1.00 33.21 H new ATOM 0 HZ PHE A 10 -1.757 -0.313 -8.231 1.00 21.42 H new ATOM 193 N PHE A 11 1.801 2.558 -1.317 1.00 72.34 N ATOM 194 CA PHE A 11 2.548 3.716 -0.842 1.00 72.03 C ATOM 195 C PHE A 11 3.996 3.342 -0.541 1.00 43.43 C ATOM 196 O PHE A 11 4.813 4.200 -0.204 1.00 15.44 O ATOM 197 CB PHE A 11 1.888 4.297 0.410 1.00 33.45 C ATOM 198 CG PHE A 11 0.803 5.290 0.110 1.00 0.42 C ATOM 199 CD1 PHE A 11 1.113 6.612 -0.164 1.00 45.33 C ATOM 200 CD2 PHE A 11 -0.527 4.903 0.103 1.00 70.13 C ATOM 201 CE1 PHE A 11 0.116 7.530 -0.439 1.00 64.34 C ATOM 202 CE2 PHE A 11 -1.528 5.816 -0.173 1.00 35.22 C ATOM 203 CZ PHE A 11 -1.206 7.130 -0.445 1.00 1.34 C ATOM 0 H PHE A 11 1.189 2.136 -0.619 1.00 72.34 H new ATOM 0 HA PHE A 11 2.542 4.469 -1.630 1.00 72.03 H new ATOM 0 HB2 PHE A 11 1.470 3.483 1.002 1.00 33.45 H new ATOM 0 HB3 PHE A 11 2.650 4.778 1.023 1.00 33.45 H new ATOM 0 HD1 PHE A 11 2.145 6.929 -0.163 1.00 45.33 H new ATOM 0 HD2 PHE A 11 -0.785 3.876 0.316 1.00 70.13 H new ATOM 0 HE1 PHE A 11 0.371 8.558 -0.649 1.00 64.34 H new ATOM 0 HE2 PHE A 11 -2.561 5.501 -0.176 1.00 35.22 H new ATOM 0 HZ PHE A 11 -1.986 7.844 -0.662 1.00 1.34 H new ATOM 213 N ARG A 12 4.308 2.057 -0.666 1.00 32.23 N ATOM 214 CA ARG A 12 5.657 1.569 -0.406 1.00 31.11 C ATOM 215 C ARG A 12 6.488 1.559 -1.685 1.00 72.35 C ATOM 216 O ARG A 12 7.431 0.778 -1.821 1.00 15.10 O ATOM 217 CB ARG A 12 5.607 0.161 0.193 1.00 11.32 C ATOM 218 CG ARG A 12 6.301 0.048 1.541 1.00 70.44 C ATOM 219 CD ARG A 12 5.304 0.093 2.687 1.00 33.25 C ATOM 220 NE ARG A 12 5.693 -0.787 3.785 1.00 30.24 N ATOM 221 CZ ARG A 12 5.530 -2.105 3.764 1.00 34.11 C ATOM 222 NH1 ARG A 12 4.989 -2.693 2.706 1.00 43.44 N ATOM 223 NH2 ARG A 12 5.909 -2.839 4.803 1.00 63.42 N ATOM 0 H ARG A 12 3.645 1.334 -0.946 1.00 32.23 H new ATOM 0 HA ARG A 12 6.129 2.244 0.308 1.00 31.11 H new ATOM 0 HB2 ARG A 12 4.566 -0.141 0.304 1.00 11.32 H new ATOM 0 HB3 ARG A 12 6.069 -0.538 -0.504 1.00 11.32 H new ATOM 0 HG2 ARG A 12 6.864 -0.884 1.584 1.00 70.44 H new ATOM 0 HG3 ARG A 12 7.020 0.860 1.651 1.00 70.44 H new ATOM 0 HD2 ARG A 12 5.220 1.116 3.054 1.00 33.25 H new ATOM 0 HD3 ARG A 12 4.319 -0.197 2.322 1.00 33.25 H new ATOM 0 HE ARG A 12 6.113 -0.367 4.614 1.00 30.24 H new ATOM 0 HH11 ARG A 12 4.697 -2.133 1.905 1.00 43.44 H new ATOM 0 HH12 ARG A 12 4.865 -3.705 2.693 1.00 43.44 H new ATOM 0 HH21 ARG A 12 6.326 -2.391 5.619 1.00 63.42 H new ATOM 0 HH22 ARG A 12 5.783 -3.851 4.785 1.00 63.42 H new ATOM 237 N LYS A 13 6.131 2.430 -2.623 1.00 12.13 N ATOM 238 CA LYS A 13 6.844 2.524 -3.891 1.00 55.34 C ATOM 239 C LYS A 13 8.111 3.359 -3.744 1.00 73.33 C ATOM 240 O LYS A 13 9.050 3.225 -4.529 1.00 71.03 O ATOM 241 CB LYS A 13 5.938 3.137 -4.964 1.00 23.42 C ATOM 242 CG LYS A 13 5.819 4.648 -4.868 1.00 21.22 C ATOM 243 CD LYS A 13 4.568 5.153 -5.568 1.00 4.34 C ATOM 244 CE LYS A 13 4.844 5.499 -7.023 1.00 32.44 C ATOM 245 NZ LYS A 13 5.558 6.799 -7.158 1.00 24.54 N ATOM 0 H LYS A 13 5.352 3.081 -2.529 1.00 12.13 H new ATOM 0 HA LYS A 13 7.128 1.516 -4.194 1.00 55.34 H new ATOM 0 HB2 LYS A 13 6.325 2.873 -5.948 1.00 23.42 H new ATOM 0 HB3 LYS A 13 4.944 2.697 -4.883 1.00 23.42 H new ATOM 0 HG2 LYS A 13 5.797 4.947 -3.820 1.00 21.22 H new ATOM 0 HG3 LYS A 13 6.699 5.112 -5.313 1.00 21.22 H new ATOM 0 HD2 LYS A 13 3.789 4.393 -5.515 1.00 4.34 H new ATOM 0 HD3 LYS A 13 4.190 6.034 -5.049 1.00 4.34 H new ATOM 0 HE2 LYS A 13 5.441 4.708 -7.478 1.00 32.44 H new ATOM 0 HE3 LYS A 13 3.903 5.543 -7.571 1.00 32.44 H new ATOM 0 HZ1 LYS A 13 5.608 7.065 -8.162 1.00 24.54 H new ATOM 0 HZ2 LYS A 13 5.045 7.533 -6.630 1.00 24.54 H new ATOM 0 HZ3 LYS A 13 6.521 6.707 -6.776 1.00 24.54 H new ATOM 259 N HIS A 14 8.132 4.220 -2.732 1.00 3.34 N ATOM 260 CA HIS A 14 9.287 5.076 -2.480 1.00 53.12 C ATOM 261 C HIS A 14 10.570 4.252 -2.417 1.00 15.55 C ATOM 262 O HIS A 14 11.477 4.437 -3.228 1.00 21.51 O ATOM 263 CB HIS A 14 9.098 5.852 -1.177 1.00 4.22 C ATOM 264 CG HIS A 14 9.045 7.336 -1.365 1.00 12.32 C ATOM 265 ND1 HIS A 14 7.891 8.075 -1.206 1.00 35.55 N ATOM 266 CD2 HIS A 14 10.012 8.222 -1.701 1.00 41.20 C ATOM 267 CE1 HIS A 14 8.150 9.348 -1.436 1.00 14.41 C ATOM 268 NE2 HIS A 14 9.431 9.465 -1.738 1.00 53.32 N ATOM 0 H HIS A 14 7.363 4.344 -2.073 1.00 3.34 H new ATOM 0 HA HIS A 14 9.372 5.784 -3.305 1.00 53.12 H new ATOM 0 HB2 HIS A 14 8.176 5.522 -0.698 1.00 4.22 H new ATOM 0 HB3 HIS A 14 9.915 5.609 -0.498 1.00 4.22 H new ATOM 0 HD2 HIS A 14 11.048 7.993 -1.902 1.00 41.20 H new ATOM 0 HE1 HIS A 14 7.436 10.157 -1.386 1.00 14.41 H new ATOM 0 HE2 HIS A 14 9.910 10.337 -1.962 1.00 53.32 H new ATOM 276 N ILE A 15 10.637 3.347 -1.447 1.00 24.15 N ATOM 277 CA ILE A 15 11.809 2.496 -1.277 1.00 73.31 C ATOM 278 C ILE A 15 11.568 1.108 -1.861 1.00 21.44 C ATOM 279 O ILE A 15 12.482 0.479 -2.395 1.00 2.40 O ATOM 280 CB ILE A 15 12.194 2.357 0.208 1.00 70.03 C ATOM 281 CG1 ILE A 15 12.187 3.727 0.889 1.00 74.12 C ATOM 282 CG2 ILE A 15 13.559 1.699 0.341 1.00 13.14 C ATOM 283 CD1 ILE A 15 10.876 4.058 1.566 1.00 51.31 C ATOM 0 H ILE A 15 9.894 3.184 -0.767 1.00 24.15 H new ATOM 0 HA ILE A 15 12.629 2.976 -1.812 1.00 73.31 H new ATOM 0 HB ILE A 15 11.458 1.723 0.702 1.00 70.03 H new ATOM 0 HG12 ILE A 15 12.987 3.760 1.628 1.00 74.12 H new ATOM 0 HG13 ILE A 15 12.407 4.494 0.146 1.00 74.12 H new ATOM 0 HG21 ILE A 15 13.818 1.608 1.396 1.00 13.14 H new ATOM 0 HG22 ILE A 15 13.531 0.708 -0.113 1.00 13.14 H new ATOM 0 HG23 ILE A 15 14.308 2.309 -0.164 1.00 13.14 H new ATOM 0 HD11 ILE A 15 10.943 5.043 2.027 1.00 51.31 H new ATOM 0 HD12 ILE A 15 10.075 4.057 0.827 1.00 51.31 H new ATOM 0 HD13 ILE A 15 10.664 3.312 2.332 1.00 51.31 H new ATOM 295 N THR A 16 10.331 0.633 -1.756 1.00 14.42 N ATOM 296 CA THR A 16 9.969 -0.680 -2.273 1.00 42.04 C ATOM 297 C THR A 16 9.165 -0.560 -3.563 1.00 61.24 C ATOM 298 O THR A 16 9.085 -1.508 -4.346 1.00 44.43 O ATOM 299 CB THR A 16 9.151 -1.483 -1.245 1.00 32.14 C ATOM 300 OG1 THR A 16 9.296 -0.903 0.057 1.00 74.21 O ATOM 301 CG2 THR A 16 9.600 -2.936 -1.211 1.00 22.11 C ATOM 0 H THR A 16 9.562 1.139 -1.317 1.00 14.42 H new ATOM 0 HA THR A 16 10.901 -1.207 -2.476 1.00 42.04 H new ATOM 0 HB THR A 16 8.103 -1.450 -1.543 1.00 32.14 H new ATOM 0 HG1 THR A 16 8.771 -1.418 0.705 1.00 74.21 H new ATOM 0 HG21 THR A 16 9.008 -3.483 -0.477 1.00 22.11 H new ATOM 0 HG22 THR A 16 9.461 -3.383 -2.195 1.00 22.11 H new ATOM 0 HG23 THR A 16 10.654 -2.985 -0.936 1.00 22.11 H new