USER MOD reduce.3.24.130724 H: found=0, std=0, add=103, rem=0, adj=3 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+ 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 124:sc= -1.28 USER MOD ----------------------------------------------------------------- ATOM 106 N TYR A 6 -4.302 -1.852 0.712 1.00 11.31 N ATOM 107 CA TYR A 6 -4.071 -1.476 -0.678 1.00 33.32 C ATOM 108 C TYR A 6 -2.889 -0.519 -0.794 1.00 10.32 C ATOM 109 O TYR A 6 -2.064 -0.638 -1.701 1.00 71.52 O ATOM 110 CB TYR A 6 -5.326 -0.829 -1.268 1.00 25.22 C ATOM 111 CG TYR A 6 -6.615 -1.396 -0.717 1.00 62.15 C ATOM 112 CD1 TYR A 6 -7.206 -2.514 -1.293 1.00 31.23 C ATOM 113 CD2 TYR A 6 -7.242 -0.812 0.376 1.00 32.33 C ATOM 114 CE1 TYR A 6 -8.385 -3.035 -0.793 1.00 0.40 C ATOM 115 CE2 TYR A 6 -8.420 -1.326 0.883 1.00 44.35 C ATOM 116 CZ TYR A 6 -8.988 -2.437 0.294 1.00 43.10 C ATOM 117 OH TYR A 6 -10.161 -2.952 0.796 1.00 53.25 O ATOM 0 HA TYR A 6 -3.839 -2.381 -1.239 1.00 33.32 H new ATOM 0 HB2 TYR A 6 -5.298 0.243 -1.073 1.00 25.22 H new ATOM 0 HB3 TYR A 6 -5.316 -0.957 -2.350 1.00 25.22 H new ATOM 0 HD1 TYR A 6 -6.737 -2.983 -2.145 1.00 31.23 H new ATOM 0 HD2 TYR A 6 -6.801 0.059 0.838 1.00 32.33 H new ATOM 0 HE1 TYR A 6 -8.831 -3.905 -1.251 1.00 0.40 H new ATOM 0 HE2 TYR A 6 -8.893 -0.861 1.735 1.00 44.35 H new ATOM 0 HH TYR A 6 -10.453 -2.415 1.562 1.00 53.25 H new ATOM 127 N LEU A 7 -2.813 0.431 0.132 1.00 43.11 N ATOM 128 CA LEU A 7 -1.731 1.410 0.135 1.00 33.04 C ATOM 129 C LEU A 7 -0.498 0.857 0.841 1.00 25.43 C ATOM 130 O LEU A 7 0.616 1.340 0.638 1.00 2.45 O ATOM 131 CB LEU A 7 -2.187 2.701 0.819 1.00 63.32 C ATOM 132 CG LEU A 7 -3.211 3.539 0.053 1.00 10.25 C ATOM 133 CD1 LEU A 7 -2.755 3.761 -1.381 1.00 2.03 C ATOM 134 CD2 LEU A 7 -4.578 2.871 0.083 1.00 64.21 C ATOM 0 H LEU A 7 -3.487 0.544 0.889 1.00 43.11 H new ATOM 0 HA LEU A 7 -1.468 1.627 -0.900 1.00 33.04 H new ATOM 0 HB2 LEU A 7 -2.610 2.444 1.790 1.00 63.32 H new ATOM 0 HB3 LEU A 7 -1.309 3.319 1.007 1.00 63.32 H new ATOM 0 HG LEU A 7 -3.293 4.510 0.540 1.00 10.25 H new ATOM 0 HD11 LEU A 7 -3.497 4.359 -1.910 1.00 2.03 H new ATOM 0 HD12 LEU A 7 -1.799 4.284 -1.382 1.00 2.03 H new ATOM 0 HD13 LEU A 7 -2.642 2.799 -1.880 1.00 2.03 H new ATOM 0 HD21 LEU A 7 -5.294 3.482 -0.467 1.00 64.21 H new ATOM 0 HD22 LEU A 7 -4.512 1.886 -0.378 1.00 64.21 H new ATOM 0 HD23 LEU A 7 -4.909 2.766 1.116 1.00 64.21 H new ATOM 146 N SER A 8 -0.704 -0.163 1.669 1.00 24.20 N ATOM 147 CA SER A 8 0.392 -0.782 2.406 1.00 22.23 C ATOM 148 C SER A 8 1.380 -1.448 1.454 1.00 11.30 C ATOM 149 O SER A 8 2.489 -1.814 1.846 1.00 53.02 O ATOM 150 CB SER A 8 -0.151 -1.813 3.399 1.00 74.25 C ATOM 151 OG SER A 8 -0.193 -1.284 4.712 1.00 42.13 O ATOM 0 H SER A 8 -1.619 -0.578 1.846 1.00 24.20 H new ATOM 0 HA SER A 8 0.915 0.001 2.955 1.00 22.23 H new ATOM 0 HB2 SER A 8 -1.151 -2.122 3.096 1.00 74.25 H new ATOM 0 HB3 SER A 8 0.477 -2.704 3.383 1.00 74.25 H new ATOM 0 HG SER A 8 -0.545 -1.961 5.327 1.00 42.13 H new ATOM 157 N VAL A 9 0.971 -1.602 0.199 1.00 71.25 N ATOM 158 CA VAL A 9 1.819 -2.222 -0.812 1.00 2.11 C ATOM 159 C VAL A 9 2.088 -1.265 -1.968 1.00 11.25 C ATOM 160 O VAL A 9 3.143 -1.317 -2.598 1.00 42.32 O ATOM 161 CB VAL A 9 1.182 -3.511 -1.366 1.00 4.35 C ATOM 162 CG1 VAL A 9 0.833 -4.463 -0.232 1.00 21.01 C ATOM 163 CG2 VAL A 9 -0.050 -3.182 -2.195 1.00 21.43 C ATOM 0 H VAL A 9 0.057 -1.306 -0.142 1.00 71.25 H new ATOM 0 HA VAL A 9 2.761 -2.471 -0.324 1.00 2.11 H new ATOM 0 HB VAL A 9 1.906 -4.005 -2.014 1.00 4.35 H new ATOM 0 HG11 VAL A 9 0.384 -5.368 -0.642 1.00 21.01 H new ATOM 0 HG12 VAL A 9 1.738 -4.723 0.316 1.00 21.01 H new ATOM 0 HG13 VAL A 9 0.126 -3.981 0.443 1.00 21.01 H new ATOM 0 HG21 VAL A 9 -0.487 -4.104 -2.579 1.00 21.43 H new ATOM 0 HG22 VAL A 9 -0.780 -2.666 -1.572 1.00 21.43 H new ATOM 0 HG23 VAL A 9 0.234 -2.540 -3.029 1.00 21.43 H new ATOM 173 N PHE A 10 1.125 -0.390 -2.239 1.00 11.31 N ATOM 174 CA PHE A 10 1.257 0.581 -3.320 1.00 1.24 C ATOM 175 C PHE A 10 1.950 1.850 -2.829 1.00 73.35 C ATOM 176 O PHE A 10 3.019 2.215 -3.319 1.00 62.52 O ATOM 177 CB PHE A 10 -0.118 0.927 -3.894 1.00 70.33 C ATOM 178 CG PHE A 10 -0.229 0.684 -5.372 1.00 31.22 C ATOM 179 CD1 PHE A 10 0.487 1.458 -6.271 1.00 1.34 C ATOM 180 CD2 PHE A 10 -1.049 -0.319 -5.863 1.00 35.31 C ATOM 181 CE1 PHE A 10 0.387 1.238 -7.631 1.00 34.23 C ATOM 182 CE2 PHE A 10 -1.154 -0.544 -7.223 1.00 65.31 C ATOM 183 CZ PHE A 10 -0.434 0.234 -8.107 1.00 53.15 C ATOM 0 H PHE A 10 0.245 -0.333 -1.726 1.00 11.31 H new ATOM 0 HA PHE A 10 1.868 0.134 -4.104 1.00 1.24 H new ATOM 0 HB2 PHE A 10 -0.877 0.338 -3.379 1.00 70.33 H new ATOM 0 HB3 PHE A 10 -0.335 1.975 -3.689 1.00 70.33 H new ATOM 0 HD1 PHE A 10 1.131 2.243 -5.904 1.00 1.34 H new ATOM 0 HD2 PHE A 10 -1.613 -0.932 -5.175 1.00 35.31 H new ATOM 0 HE1 PHE A 10 0.949 1.850 -8.321 1.00 34.23 H new ATOM 0 HE2 PHE A 10 -1.799 -1.327 -7.593 1.00 65.31 H new ATOM 0 HZ PHE A 10 -0.512 0.058 -9.170 1.00 53.15 H new ATOM 193 N PHE A 11 1.333 2.517 -1.861 1.00 71.52 N ATOM 194 CA PHE A 11 1.888 3.745 -1.305 1.00 52.14 C ATOM 195 C PHE A 11 3.081 3.443 -0.404 1.00 5.33 C ATOM 196 O PHE A 11 3.880 4.329 -0.095 1.00 55.24 O ATOM 197 CB PHE A 11 0.818 4.503 -0.516 1.00 22.41 C ATOM 198 CG PHE A 11 1.272 4.934 0.849 1.00 72.02 C ATOM 199 CD1 PHE A 11 1.965 6.122 1.020 1.00 63.21 C ATOM 200 CD2 PHE A 11 1.007 4.152 1.961 1.00 22.25 C ATOM 201 CE1 PHE A 11 2.384 6.522 2.274 1.00 25.43 C ATOM 202 CE2 PHE A 11 1.423 4.546 3.218 1.00 4.23 C ATOM 203 CZ PHE A 11 2.114 5.733 3.375 1.00 23.33 C ATOM 0 H PHE A 11 0.448 2.228 -1.445 1.00 71.52 H new ATOM 0 HA PHE A 11 2.228 4.367 -2.133 1.00 52.14 H new ATOM 0 HB2 PHE A 11 0.514 5.383 -1.084 1.00 22.41 H new ATOM 0 HB3 PHE A 11 -0.063 3.870 -0.414 1.00 22.41 H new ATOM 0 HD1 PHE A 11 2.180 6.742 0.163 1.00 63.21 H new ATOM 0 HD2 PHE A 11 0.469 3.223 1.844 1.00 22.25 H new ATOM 0 HE1 PHE A 11 2.922 7.451 2.393 1.00 25.43 H new ATOM 0 HE2 PHE A 11 1.209 3.927 4.077 1.00 4.23 H new ATOM 0 HZ PHE A 11 2.442 6.043 4.356 1.00 23.33 H new ATOM 213 N ARG A 12 3.197 2.188 0.015 1.00 30.53 N ATOM 214 CA ARG A 12 4.291 1.769 0.882 1.00 23.30 C ATOM 215 C ARG A 12 5.428 1.158 0.067 1.00 35.54 C ATOM 216 O ARG A 12 6.237 0.390 0.587 1.00 14.12 O ATOM 217 CB ARG A 12 3.792 0.759 1.918 1.00 70.25 C ATOM 218 CG ARG A 12 4.268 1.051 3.332 1.00 43.13 C ATOM 219 CD ARG A 12 4.090 -0.156 4.239 1.00 2.02 C ATOM 220 NE ARG A 12 2.919 -0.023 5.102 1.00 14.11 N ATOM 221 CZ ARG A 12 2.889 0.740 6.189 1.00 24.42 C ATOM 222 NH1 ARG A 12 3.961 1.434 6.545 1.00 62.25 N ATOM 223 NH2 ARG A 12 1.787 0.809 6.923 1.00 32.31 N ATOM 0 H ARG A 12 2.546 1.443 -0.232 1.00 30.53 H new ATOM 0 HA ARG A 12 4.670 2.651 1.398 1.00 23.30 H new ATOM 0 HB2 ARG A 12 2.702 0.747 1.906 1.00 70.25 H new ATOM 0 HB3 ARG A 12 4.125 -0.238 1.630 1.00 70.25 H new ATOM 0 HG2 ARG A 12 5.319 1.340 3.311 1.00 43.13 H new ATOM 0 HG3 ARG A 12 3.713 1.897 3.737 1.00 43.13 H new ATOM 0 HD2 ARG A 12 3.992 -1.055 3.631 1.00 2.02 H new ATOM 0 HD3 ARG A 12 4.981 -0.282 4.854 1.00 2.02 H new ATOM 0 HE ARG A 12 2.078 -0.545 4.856 1.00 14.11 H new ATOM 0 HH11 ARG A 12 4.811 1.383 5.984 1.00 62.25 H new ATOM 0 HH12 ARG A 12 3.936 2.019 7.380 1.00 62.25 H new ATOM 0 HH21 ARG A 12 0.960 0.276 6.653 1.00 32.31 H new ATOM 0 HH22 ARG A 12 1.766 1.395 7.757 1.00 32.31 H new ATOM 237 N LYS A 13 5.481 1.504 -1.215 1.00 31.45 N ATOM 238 CA LYS A 13 6.517 0.990 -2.104 1.00 12.13 C ATOM 239 C LYS A 13 7.906 1.333 -1.574 1.00 42.25 C ATOM 240 O LYS A 13 8.886 0.658 -1.892 1.00 40.34 O ATOM 241 CB LYS A 13 6.340 1.565 -3.511 1.00 71.40 C ATOM 242 CG LYS A 13 6.350 0.510 -4.603 1.00 64.42 C ATOM 243 CD LYS A 13 7.705 0.427 -5.287 1.00 3.42 C ATOM 244 CE LYS A 13 7.851 -0.861 -6.083 1.00 33.34 C ATOM 245 NZ LYS A 13 7.362 -0.708 -7.481 1.00 4.21 N ATOM 0 H LYS A 13 4.819 2.138 -1.662 1.00 31.45 H new ATOM 0 HA LYS A 13 6.421 -0.095 -2.147 1.00 12.13 H new ATOM 0 HB2 LYS A 13 5.399 2.113 -3.555 1.00 71.40 H new ATOM 0 HB3 LYS A 13 7.137 2.284 -3.704 1.00 71.40 H new ATOM 0 HG2 LYS A 13 6.098 -0.460 -4.175 1.00 64.42 H new ATOM 0 HG3 LYS A 13 5.582 0.742 -5.341 1.00 64.42 H new ATOM 0 HD2 LYS A 13 7.831 1.282 -5.951 1.00 3.42 H new ATOM 0 HD3 LYS A 13 8.495 0.485 -4.539 1.00 3.42 H new ATOM 0 HE2 LYS A 13 8.898 -1.163 -6.096 1.00 33.34 H new ATOM 0 HE3 LYS A 13 7.295 -1.658 -5.589 1.00 33.34 H new ATOM 0 HZ1 LYS A 13 7.479 -1.607 -7.990 1.00 4.21 H new ATOM 0 HZ2 LYS A 13 6.356 -0.444 -7.470 1.00 4.21 H new ATOM 0 HZ3 LYS A 13 7.909 0.035 -7.961 1.00 4.21 H new ATOM 259 N HIS A 14 7.982 2.384 -0.763 1.00 64.00 N ATOM 260 CA HIS A 14 9.252 2.814 -0.188 1.00 63.43 C ATOM 261 C HIS A 14 9.963 1.648 0.492 1.00 22.52 C ATOM 262 O HIS A 14 10.940 1.113 -0.033 1.00 5.22 O ATOM 263 CB HIS A 14 9.024 3.943 0.817 1.00 51.35 C ATOM 264 CG HIS A 14 9.520 5.275 0.344 1.00 41.25 C ATOM 265 ND1 HIS A 14 8.725 6.178 -0.329 1.00 75.14 N ATOM 266 CD2 HIS A 14 10.737 5.856 0.452 1.00 65.15 C ATOM 267 CE1 HIS A 14 9.433 7.256 -0.617 1.00 14.10 C ATOM 268 NE2 HIS A 14 10.658 7.086 -0.154 1.00 32.34 N ATOM 0 H HIS A 14 7.181 2.953 -0.490 1.00 64.00 H new ATOM 0 HA HIS A 14 9.884 3.180 -0.997 1.00 63.43 H new ATOM 0 HB2 HIS A 14 7.958 4.017 1.032 1.00 51.35 H new ATOM 0 HB3 HIS A 14 9.522 3.691 1.753 1.00 51.35 H new ATOM 0 HD2 HIS A 14 11.609 5.431 0.927 1.00 65.15 H new ATOM 0 HE1 HIS A 14 9.071 8.128 -1.142 1.00 14.10 H new ATOM 0 HE2 HIS A 14 11.421 7.758 -0.233 1.00 32.34 H new ATOM 276 N ILE A 15 9.467 1.259 1.662 1.00 60.22 N ATOM 277 CA ILE A 15 10.054 0.157 2.413 1.00 45.04 C ATOM 278 C ILE A 15 9.510 -1.185 1.935 1.00 35.13 C ATOM 279 O ILE A 15 10.244 -2.170 1.846 1.00 0.35 O ATOM 280 CB ILE A 15 9.789 0.299 3.923 1.00 74.04 C ATOM 281 CG1 ILE A 15 10.107 1.722 4.388 1.00 73.42 C ATOM 282 CG2 ILE A 15 10.611 -0.715 4.703 1.00 33.33 C ATOM 283 CD1 ILE A 15 8.893 2.623 4.448 1.00 32.15 C ATOM 0 H ILE A 15 8.659 1.691 2.110 1.00 60.22 H new ATOM 0 HA ILE A 15 11.129 0.193 2.238 1.00 45.04 H new ATOM 0 HB ILE A 15 8.733 0.103 4.111 1.00 74.04 H new ATOM 0 HG12 ILE A 15 10.567 1.679 5.375 1.00 73.42 H new ATOM 0 HG13 ILE A 15 10.842 2.161 3.713 1.00 73.42 H new ATOM 0 HG21 ILE A 15 10.412 -0.602 5.769 1.00 33.33 H new ATOM 0 HG22 ILE A 15 10.340 -1.723 4.388 1.00 33.33 H new ATOM 0 HG23 ILE A 15 11.671 -0.548 4.512 1.00 33.33 H new ATOM 0 HD11 ILE A 15 9.193 3.615 4.785 1.00 32.15 H new ATOM 0 HD12 ILE A 15 8.445 2.696 3.457 1.00 32.15 H new ATOM 0 HD13 ILE A 15 8.165 2.207 5.145 1.00 32.15 H new ATOM 295 N THR A 16 8.217 -1.217 1.629 1.00 72.42 N ATOM 296 CA THR A 16 7.573 -2.438 1.160 1.00 62.21 C ATOM 297 C THR A 16 6.896 -2.219 -0.188 1.00 61.42 C ATOM 298 O THR A 16 6.217 -3.108 -0.705 1.00 44.11 O ATOM 299 CB THR A 16 6.527 -2.946 2.171 1.00 41.21 C ATOM 300 OG1 THR A 16 5.368 -2.104 2.141 1.00 44.23 O ATOM 301 CG2 THR A 16 7.104 -2.973 3.578 1.00 72.42 C ATOM 0 H THR A 16 7.595 -0.412 1.697 1.00 72.42 H new ATOM 0 HA THR A 16 8.357 -3.188 1.052 1.00 62.21 H new ATOM 0 HB THR A 16 6.246 -3.961 1.891 1.00 41.21 H new ATOM 0 HG1 THR A 16 4.575 -2.646 1.949 1.00 44.23 H new ATOM 0 HG21 THR A 16 6.348 -3.335 4.275 1.00 72.42 H new ATOM 0 HG22 THR A 16 7.968 -3.636 3.604 1.00 72.42 H new ATOM 0 HG23 THR A 16 7.410 -1.967 3.865 1.00 72.42 H new