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= -0.0373 X(o=-0.037,f=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 106 N TYR A 6 -4.555 -2.493 0.734 1.00 35.42 N ATOM 107 CA TYR A 6 -3.957 -2.406 -0.593 1.00 62.10 C ATOM 108 C TYR A 6 -2.961 -1.253 -0.667 1.00 24.42 C ATOM 109 O TYR A 6 -1.849 -1.409 -1.172 1.00 64.04 O ATOM 110 CB TYR A 6 -5.043 -2.226 -1.653 1.00 54.54 C ATOM 111 CG TYR A 6 -6.332 -2.947 -1.330 1.00 75.31 C ATOM 112 CD1 TYR A 6 -6.473 -4.306 -1.588 1.00 2.51 C ATOM 113 CD2 TYR A 6 -7.408 -2.272 -0.768 1.00 54.34 C ATOM 114 CE1 TYR A 6 -7.648 -4.970 -1.296 1.00 12.35 C ATOM 115 CE2 TYR A 6 -8.586 -2.929 -0.471 1.00 11.24 C ATOM 116 CZ TYR A 6 -8.702 -4.277 -0.737 1.00 22.05 C ATOM 117 OH TYR A 6 -9.875 -4.934 -0.443 1.00 2.52 O ATOM 0 HA TYR A 6 -3.422 -3.336 -0.785 1.00 62.10 H new ATOM 0 HB2 TYR A 6 -5.251 -1.163 -1.770 1.00 54.54 H new ATOM 0 HB3 TYR A 6 -4.666 -2.585 -2.611 1.00 54.54 H new ATOM 0 HD1 TYR A 6 -5.649 -4.852 -2.024 1.00 2.51 H new ATOM 0 HD2 TYR A 6 -7.322 -1.216 -0.560 1.00 54.34 H new ATOM 0 HE1 TYR A 6 -7.741 -6.026 -1.504 1.00 12.35 H new ATOM 0 HE2 TYR A 6 -9.412 -2.389 -0.032 1.00 11.24 H new ATOM 0 HH TYR A 6 -10.515 -4.302 -0.054 1.00 2.52 H new ATOM 127 N LEU A 7 -3.369 -0.095 -0.159 1.00 45.12 N ATOM 128 CA LEU A 7 -2.512 1.086 -0.166 1.00 2.41 C ATOM 129 C LEU A 7 -1.235 0.839 0.631 1.00 53.21 C ATOM 130 O LEU A 7 -0.254 1.569 0.492 1.00 32.41 O ATOM 131 CB LEU A 7 -3.263 2.287 0.412 1.00 55.44 C ATOM 132 CG LEU A 7 -4.320 2.919 -0.496 1.00 64.32 C ATOM 133 CD1 LEU A 7 -3.719 3.272 -1.848 1.00 61.42 C ATOM 134 CD2 LEU A 7 -5.506 1.982 -0.666 1.00 63.23 C ATOM 0 H LEU A 7 -4.286 0.051 0.262 1.00 45.12 H new ATOM 0 HA LEU A 7 -2.237 1.299 -1.199 1.00 2.41 H new ATOM 0 HB2 LEU A 7 -3.747 1.976 1.338 1.00 55.44 H new ATOM 0 HB3 LEU A 7 -2.534 3.053 0.675 1.00 55.44 H new ATOM 0 HG LEU A 7 -4.673 3.837 -0.027 1.00 64.32 H new ATOM 0 HD11 LEU A 7 -4.485 3.720 -2.481 1.00 61.42 H new ATOM 0 HD12 LEU A 7 -2.902 3.981 -1.709 1.00 61.42 H new ATOM 0 HD13 LEU A 7 -3.338 2.368 -2.324 1.00 61.42 H new ATOM 0 HD21 LEU A 7 -6.248 2.448 -1.315 1.00 63.23 H new ATOM 0 HD22 LEU A 7 -5.169 1.047 -1.113 1.00 63.23 H new ATOM 0 HD23 LEU A 7 -5.952 1.779 0.308 1.00 63.23 H new ATOM 146 N SER A 8 -1.256 -0.196 1.464 1.00 11.15 N ATOM 147 CA SER A 8 -0.100 -0.540 2.285 1.00 14.23 C ATOM 148 C SER A 8 1.049 -1.045 1.420 1.00 40.33 C ATOM 149 O SER A 8 2.208 -1.036 1.838 1.00 34.14 O ATOM 150 CB SER A 8 -0.480 -1.601 3.319 1.00 10.45 C ATOM 151 OG SER A 8 -0.467 -1.063 4.630 1.00 11.45 O ATOM 0 H SER A 8 -2.060 -0.811 1.589 1.00 11.15 H new ATOM 0 HA SER A 8 0.228 0.361 2.803 1.00 14.23 H new ATOM 0 HB2 SER A 8 -1.471 -1.994 3.094 1.00 10.45 H new ATOM 0 HB3 SER A 8 0.216 -2.438 3.259 1.00 10.45 H new ATOM 0 HG SER A 8 -0.715 -1.760 5.272 1.00 11.45 H new ATOM 157 N VAL A 9 0.722 -1.486 0.210 1.00 54.13 N ATOM 158 CA VAL A 9 1.726 -1.995 -0.716 1.00 53.05 C ATOM 159 C VAL A 9 2.017 -0.985 -1.821 1.00 3.42 C ATOM 160 O VAL A 9 3.006 -1.108 -2.544 1.00 74.33 O ATOM 161 CB VAL A 9 1.278 -3.322 -1.357 1.00 72.40 C ATOM 162 CG1 VAL A 9 0.805 -4.298 -0.289 1.00 11.11 C ATOM 163 CG2 VAL A 9 0.185 -3.075 -2.386 1.00 41.13 C ATOM 0 H VAL A 9 -0.231 -1.501 -0.152 1.00 54.13 H new ATOM 0 HA VAL A 9 2.632 -2.167 -0.135 1.00 53.05 H new ATOM 0 HB VAL A 9 2.133 -3.765 -1.868 1.00 72.40 H new ATOM 0 HG11 VAL A 9 0.492 -5.230 -0.760 1.00 11.11 H new ATOM 0 HG12 VAL A 9 1.620 -4.499 0.407 1.00 11.11 H new ATOM 0 HG13 VAL A 9 -0.036 -3.865 0.252 1.00 11.11 H new ATOM 0 HG21 VAL A 9 -0.119 -4.024 -2.829 1.00 41.13 H new ATOM 0 HG22 VAL A 9 -0.673 -2.609 -1.901 1.00 41.13 H new ATOM 0 HG23 VAL A 9 0.563 -2.415 -3.167 1.00 41.13 H new ATOM 173 N PHE A 10 1.152 0.016 -1.944 1.00 21.43 N ATOM 174 CA PHE A 10 1.316 1.048 -2.959 1.00 12.41 C ATOM 175 C PHE A 10 2.068 2.252 -2.396 1.00 73.32 C ATOM 176 O PHE A 10 2.839 2.902 -3.102 1.00 33.21 O ATOM 177 CB PHE A 10 -0.048 1.490 -3.494 1.00 35.04 C ATOM 178 CG PHE A 10 -0.247 1.190 -4.952 1.00 31.25 C ATOM 179 CD1 PHE A 10 0.584 1.750 -5.908 1.00 12.51 C ATOM 180 CD2 PHE A 10 -1.265 0.346 -5.366 1.00 61.30 C ATOM 181 CE1 PHE A 10 0.403 1.476 -7.250 1.00 61.30 C ATOM 182 CE2 PHE A 10 -1.450 0.067 -6.706 1.00 52.03 C ATOM 183 CZ PHE A 10 -0.616 0.633 -7.650 1.00 44.43 C ATOM 0 H PHE A 10 0.330 0.134 -1.352 1.00 21.43 H new ATOM 0 HA PHE A 10 1.900 0.627 -3.777 1.00 12.41 H new ATOM 0 HB2 PHE A 10 -0.832 0.996 -2.920 1.00 35.04 H new ATOM 0 HB3 PHE A 10 -0.162 2.562 -3.333 1.00 35.04 H new ATOM 0 HD1 PHE A 10 1.383 2.409 -5.601 1.00 12.51 H new ATOM 0 HD2 PHE A 10 -1.921 -0.099 -4.633 1.00 61.30 H new ATOM 0 HE1 PHE A 10 1.057 1.920 -7.986 1.00 61.30 H new ATOM 0 HE2 PHE A 10 -2.247 -0.593 -7.015 1.00 52.03 H new ATOM 0 HZ PHE A 10 -0.760 0.417 -8.698 1.00 44.43 H new ATOM 193 N PHE A 11 1.837 2.541 -1.120 1.00 42.01 N ATOM 194 CA PHE A 11 2.490 3.666 -0.460 1.00 61.05 C ATOM 195 C PHE A 11 3.968 3.372 -0.221 1.00 44.53 C ATOM 196 O PHE A 11 4.744 4.269 0.112 1.00 74.44 O ATOM 197 CB PHE A 11 1.799 3.976 0.869 1.00 4.11 C ATOM 198 CG PHE A 11 0.768 5.064 0.768 1.00 3.34 C ATOM 199 CD1 PHE A 11 -0.518 4.781 0.339 1.00 33.33 C ATOM 200 CD2 PHE A 11 1.086 6.371 1.103 1.00 12.01 C ATOM 201 CE1 PHE A 11 -1.469 5.778 0.246 1.00 55.50 C ATOM 202 CE2 PHE A 11 0.139 7.373 1.012 1.00 74.01 C ATOM 203 CZ PHE A 11 -1.140 7.077 0.581 1.00 0.14 C ATOM 0 H PHE A 11 1.202 2.012 -0.522 1.00 42.01 H new ATOM 0 HA PHE A 11 2.411 4.535 -1.114 1.00 61.05 H new ATOM 0 HB2 PHE A 11 1.323 3.069 1.243 1.00 4.11 H new ATOM 0 HB3 PHE A 11 2.552 4.266 1.602 1.00 4.11 H new ATOM 0 HD1 PHE A 11 -0.781 3.768 0.074 1.00 33.33 H new ATOM 0 HD2 PHE A 11 2.085 6.609 1.439 1.00 12.01 H new ATOM 0 HE1 PHE A 11 -2.469 5.542 -0.088 1.00 55.50 H new ATOM 0 HE2 PHE A 11 0.398 8.387 1.278 1.00 74.01 H new ATOM 0 HZ PHE A 11 -1.881 7.859 0.506 1.00 0.14 H new ATOM 213 N ARG A 12 4.350 2.111 -0.394 1.00 24.23 N ATOM 214 CA ARG A 12 5.735 1.698 -0.196 1.00 33.13 C ATOM 215 C ARG A 12 6.598 2.100 -1.388 1.00 44.21 C ATOM 216 O ARG A 12 7.228 1.256 -2.025 1.00 3.43 O ATOM 217 CB ARG A 12 5.812 0.186 0.017 1.00 61.42 C ATOM 218 CG ARG A 12 5.296 -0.267 1.373 1.00 73.02 C ATOM 219 CD ARG A 12 5.506 -1.759 1.580 1.00 50.24 C ATOM 220 NE ARG A 12 5.095 -2.536 0.414 1.00 20.21 N ATOM 221 CZ ARG A 12 5.388 -3.821 0.246 1.00 4.54 C ATOM 222 NH1 ARG A 12 6.091 -4.468 1.165 1.00 20.40 N ATOM 223 NH2 ARG A 12 4.979 -4.460 -0.842 1.00 73.10 N ATOM 0 H ARG A 12 3.721 1.358 -0.671 1.00 24.23 H new ATOM 0 HA ARG A 12 6.116 2.203 0.692 1.00 33.13 H new ATOM 0 HB2 ARG A 12 5.239 -0.312 -0.765 1.00 61.42 H new ATOM 0 HB3 ARG A 12 6.848 -0.135 -0.094 1.00 61.42 H new ATOM 0 HG2 ARG A 12 5.807 0.286 2.161 1.00 73.02 H new ATOM 0 HG3 ARG A 12 4.235 -0.033 1.456 1.00 73.02 H new ATOM 0 HD2 ARG A 12 6.558 -1.951 1.791 1.00 50.24 H new ATOM 0 HD3 ARG A 12 4.940 -2.087 2.452 1.00 50.24 H new ATOM 0 HE ARG A 12 4.553 -2.066 -0.311 1.00 20.21 H new ATOM 0 HH11 ARG A 12 6.408 -3.979 2.002 1.00 20.40 H new ATOM 0 HH12 ARG A 12 6.315 -5.454 1.035 1.00 20.40 H new ATOM 0 HH21 ARG A 12 4.439 -3.965 -1.551 1.00 73.10 H new ATOM 0 HH22 ARG A 12 5.205 -5.446 -0.969 1.00 73.10 H new ATOM 237 N LYS A 13 6.621 3.395 -1.685 1.00 4.51 N ATOM 238 CA LYS A 13 7.407 3.911 -2.799 1.00 72.13 C ATOM 239 C LYS A 13 8.302 5.061 -2.349 1.00 31.24 C ATOM 240 O LYS A 13 9.447 5.179 -2.786 1.00 35.33 O ATOM 241 CB LYS A 13 6.485 4.380 -3.926 1.00 13.20 C ATOM 242 CG LYS A 13 6.946 3.952 -5.309 1.00 1.32 C ATOM 243 CD LYS A 13 6.383 2.593 -5.689 1.00 12.05 C ATOM 244 CE LYS A 13 7.070 2.029 -6.922 1.00 43.10 C ATOM 245 NZ LYS A 13 6.209 2.130 -8.132 1.00 33.10 N ATOM 0 H LYS A 13 6.104 4.107 -1.169 1.00 4.51 H new ATOM 0 HA LYS A 13 8.041 3.104 -3.167 1.00 72.13 H new ATOM 0 HB2 LYS A 13 5.483 3.990 -3.750 1.00 13.20 H new ATOM 0 HB3 LYS A 13 6.414 5.467 -3.897 1.00 13.20 H new ATOM 0 HG2 LYS A 13 6.634 4.694 -6.043 1.00 1.32 H new ATOM 0 HG3 LYS A 13 8.035 3.916 -5.335 1.00 1.32 H new ATOM 0 HD2 LYS A 13 6.505 1.902 -4.855 1.00 12.05 H new ATOM 0 HD3 LYS A 13 5.313 2.681 -5.876 1.00 12.05 H new ATOM 0 HE2 LYS A 13 8.003 2.565 -7.095 1.00 43.10 H new ATOM 0 HE3 LYS A 13 7.330 0.985 -6.747 1.00 43.10 H new ATOM 0 HZ1 LYS A 13 6.714 1.735 -8.951 1.00 33.10 H new ATOM 0 HZ2 LYS A 13 5.329 1.597 -7.977 1.00 33.10 H new ATOM 0 HZ3 LYS A 13 5.982 3.128 -8.314 1.00 33.10 H new ATOM 259 N HIS A 14 7.773 5.907 -1.470 1.00 20.21 N ATOM 260 CA HIS A 14 8.525 7.047 -0.957 1.00 24.20 C ATOM 261 C HIS A 14 9.420 6.629 0.206 1.00 62.23 C ATOM 262 O HIS A 14 10.416 7.290 0.504 1.00 21.33 O ATOM 263 CB HIS A 14 7.572 8.155 -0.510 1.00 62.11 C ATOM 264 CG HIS A 14 7.253 9.143 -1.589 1.00 73.54 C ATOM 265 ND1 HIS A 14 6.915 10.455 -1.333 1.00 73.14 N ATOM 266 CD2 HIS A 14 7.224 9.004 -2.936 1.00 3.32 C ATOM 267 CE1 HIS A 14 6.691 11.080 -2.474 1.00 54.41 C ATOM 268 NE2 HIS A 14 6.872 10.223 -3.462 1.00 53.44 N ATOM 0 H HIS A 14 6.827 5.824 -1.098 1.00 20.21 H new ATOM 0 HA HIS A 14 9.157 7.425 -1.761 1.00 24.20 H new ATOM 0 HB2 HIS A 14 6.645 7.704 -0.156 1.00 62.11 H new ATOM 0 HB3 HIS A 14 8.013 8.683 0.336 1.00 62.11 H new ATOM 0 HD2 HIS A 14 7.438 8.103 -3.492 1.00 3.32 H new ATOM 0 HE1 HIS A 14 6.408 12.117 -2.581 1.00 54.41 H new ATOM 0 HE2 HIS A 14 6.767 10.432 -4.455 1.00 53.44 H new ATOM 276 N ILE A 15 9.058 5.530 0.859 1.00 23.21 N ATOM 277 CA ILE A 15 9.828 5.025 1.989 1.00 63.22 C ATOM 278 C ILE A 15 11.225 4.592 1.553 1.00 13.42 C ATOM 279 O ILE A 15 12.168 4.610 2.345 1.00 32.54 O ATOM 280 CB ILE A 15 9.122 3.834 2.664 1.00 11.12 C ATOM 281 CG1 ILE A 15 9.972 3.297 3.818 1.00 74.14 C ATOM 282 CG2 ILE A 15 8.845 2.737 1.648 1.00 34.43 C ATOM 283 CD1 ILE A 15 9.233 2.326 4.712 1.00 73.33 C ATOM 0 H ILE A 15 8.237 4.972 0.625 1.00 23.21 H new ATOM 0 HA ILE A 15 9.910 5.842 2.705 1.00 63.22 H new ATOM 0 HB ILE A 15 8.169 4.177 3.068 1.00 11.12 H new ATOM 0 HG12 ILE A 15 10.854 2.803 3.410 1.00 74.14 H new ATOM 0 HG13 ILE A 15 10.325 4.135 4.419 1.00 74.14 H new ATOM 0 HG21 ILE A 15 8.346 1.902 2.141 1.00 34.43 H new ATOM 0 HG22 ILE A 15 8.205 3.127 0.857 1.00 34.43 H new ATOM 0 HG23 ILE A 15 9.786 2.394 1.217 1.00 34.43 H new ATOM 0 HD11 ILE A 15 9.896 1.987 5.507 1.00 73.33 H new ATOM 0 HD12 ILE A 15 8.366 2.821 5.149 1.00 73.33 H new ATOM 0 HD13 ILE A 15 8.903 1.469 4.124 1.00 73.33 H new ATOM 295 N THR A 16 11.351 4.207 0.287 1.00 41.33 N ATOM 296 CA THR A 16 12.631 3.771 -0.255 1.00 3.20 C ATOM 297 C THR A 16 13.047 4.632 -1.443 1.00 70.42 C ATOM 298 O THR A 16 13.990 5.418 -1.353 1.00 2.22 O ATOM 299 CB THR A 16 12.582 2.297 -0.697 1.00 21.34 C ATOM 300 OG1 THR A 16 13.846 1.907 -1.245 1.00 41.43 O ATOM 301 CG2 THR A 16 11.486 2.077 -1.727 1.00 51.15 C ATOM 0 H THR A 16 10.581 4.188 -0.382 1.00 41.33 H new ATOM 0 HA THR A 16 13.365 3.879 0.544 1.00 3.20 H new ATOM 0 HB THR A 16 12.363 1.685 0.178 1.00 21.34 H new ATOM 0 HG1 THR A 16 13.807 0.968 -1.522 1.00 41.43 H new ATOM 0 HG21 THR A 16 11.471 1.028 -2.024 1.00 51.15 H new ATOM 0 HG22 THR A 16 10.522 2.346 -1.295 1.00 51.15 H new ATOM 0 HG23 THR A 16 11.678 2.699 -2.601 1.00 51.15 H new