USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, 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 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 85:sc= 0.684 USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS : no HD1:sc= -0.195 K(o=-0.19,f=-0.81) USER MOD Single : A 20 LYS NZ :NH3+ -116:sc= -0.37 (180deg=-0.534) USER MOD ----------------------------------------------------------------- ATOM 118 N LEU A 9 12.128 3.682 -10.236 1.00 41.22 N ATOM 119 CA LEU A 9 12.628 2.529 -10.976 1.00 33.02 C ATOM 120 C LEU A 9 12.112 2.537 -12.412 1.00 64.03 C ATOM 121 O LEU A 9 12.495 1.695 -13.225 1.00 4.54 O ATOM 122 CB LEU A 9 12.212 1.232 -10.280 1.00 73.34 C ATOM 123 CG LEU A 9 12.816 -0.056 -10.842 1.00 72.30 C ATOM 124 CD1 LEU A 9 13.784 -0.671 -9.844 1.00 3.40 C ATOM 125 CD2 LEU A 9 11.719 -1.046 -11.205 1.00 22.44 C ATOM 0 HA LEU A 9 13.716 2.589 -11.000 1.00 33.02 H new ATOM 0 HB2 LEU A 9 12.481 1.306 -9.226 1.00 73.34 H new ATOM 0 HB3 LEU A 9 11.126 1.151 -10.326 1.00 73.34 H new ATOM 0 HG LEU A 9 13.369 0.190 -11.749 1.00 72.30 H new ATOM 0 HD11 LEU A 9 14.204 -1.586 -10.261 1.00 3.40 H new ATOM 0 HD12 LEU A 9 14.588 0.035 -9.635 1.00 3.40 H new ATOM 0 HD13 LEU A 9 13.255 -0.903 -8.920 1.00 3.40 H new ATOM 0 HD21 LEU A 9 12.167 -1.956 -11.603 1.00 22.44 H new ATOM 0 HD22 LEU A 9 11.138 -1.287 -10.315 1.00 22.44 H new ATOM 0 HD23 LEU A 9 11.065 -0.605 -11.957 1.00 22.44 H new ATOM 137 N TYR A 10 11.244 3.495 -12.717 1.00 22.31 N ATOM 138 CA TYR A 10 10.675 3.613 -14.054 1.00 55.32 C ATOM 139 C TYR A 10 10.911 5.009 -14.625 1.00 11.10 C ATOM 140 O TYR A 10 10.821 5.220 -15.834 1.00 52.53 O ATOM 141 CB TYR A 10 9.177 3.309 -14.023 1.00 43.31 C ATOM 142 CG TYR A 10 8.818 1.970 -14.626 1.00 12.41 C ATOM 143 CD1 TYR A 10 8.557 1.846 -15.986 1.00 64.43 C ATOM 144 CD2 TYR A 10 8.738 0.829 -13.838 1.00 30.34 C ATOM 145 CE1 TYR A 10 8.228 0.625 -16.542 1.00 12.11 C ATOM 146 CE2 TYR A 10 8.411 -0.396 -14.385 1.00 2.40 C ATOM 147 CZ TYR A 10 8.157 -0.493 -15.738 1.00 55.12 C ATOM 148 OH TYR A 10 7.830 -1.712 -16.287 1.00 62.03 O ATOM 0 H TYR A 10 10.919 4.201 -12.056 1.00 22.31 H new ATOM 0 HA TYR A 10 11.172 2.888 -14.698 1.00 55.32 H new ATOM 0 HB2 TYR A 10 8.830 3.337 -12.990 1.00 43.31 H new ATOM 0 HB3 TYR A 10 8.644 4.094 -14.560 1.00 43.31 H new ATOM 0 HD1 TYR A 10 8.612 2.719 -16.619 1.00 64.43 H new ATOM 0 HD2 TYR A 10 8.935 0.901 -12.779 1.00 30.34 H new ATOM 0 HE1 TYR A 10 8.028 0.546 -17.600 1.00 12.11 H new ATOM 0 HE2 TYR A 10 8.354 -1.273 -13.758 1.00 2.40 H new ATOM 0 HH TYR A 10 7.824 -2.396 -15.585 1.00 62.03 H new ATOM 158 N ARG A 11 11.213 5.957 -13.745 1.00 51.14 N ATOM 159 CA ARG A 11 11.462 7.333 -14.159 1.00 2.03 C ATOM 160 C ARG A 11 12.951 7.659 -14.096 1.00 11.24 C ATOM 161 O ARG A 11 13.444 8.387 -14.957 1.00 52.32 O ATOM 162 CB ARG A 11 10.678 8.304 -13.274 1.00 12.05 C ATOM 163 CG ARG A 11 10.003 9.424 -14.048 1.00 70.22 C ATOM 164 CD ARG A 11 10.518 10.788 -13.616 1.00 35.12 C ATOM 165 NE ARG A 11 10.472 11.760 -14.705 1.00 62.10 N ATOM 166 CZ ARG A 11 9.343 12.249 -15.207 1.00 1.24 C ATOM 167 NH1 ARG A 11 8.174 11.859 -14.720 1.00 31.00 N1+ ATOM 168 NH2 ARG A 11 9.384 13.131 -16.198 1.00 52.13 N ATOM 0 H ARG A 11 11.291 5.798 -12.741 1.00 51.14 H new ATOM 0 HA ARG A 11 11.128 7.442 -15.191 1.00 2.03 H new ATOM 0 HB2 ARG A 11 9.921 7.748 -12.721 1.00 12.05 H new ATOM 0 HB3 ARG A 11 11.355 8.739 -12.538 1.00 12.05 H new ATOM 0 HG2 ARG A 11 10.180 9.288 -15.115 1.00 70.22 H new ATOM 0 HG3 ARG A 11 8.925 9.376 -13.895 1.00 70.22 H new ATOM 0 HD2 ARG A 11 9.922 11.152 -12.779 1.00 35.12 H new ATOM 0 HD3 ARG A 11 11.543 10.692 -13.259 1.00 35.12 H new ATOM 0 HE ARG A 11 11.355 12.081 -15.102 1.00 62.10 H new ATOM 0 HH11 ARG A 11 8.139 11.182 -13.958 1.00 31.00 H new ATOM 0 HH12 ARG A 11 7.309 12.236 -15.107 1.00 31.00 H new ATOM 0 HH21 ARG A 11 10.282 13.434 -16.575 1.00 52.13 H new ATOM 0 HH22 ARG A 11 8.517 13.506 -16.583 1.00 52.13 H new ATOM 202 N ALA A 13 15.037 5.499 -14.331 1.00 63.10 N ATOM 203 CA ALA A 13 15.429 4.535 -15.352 1.00 71.44 C ATOM 204 C ALA A 13 15.280 5.125 -16.750 1.00 45.52 C ATOM 205 O ALA A 13 16.253 5.233 -17.496 1.00 13.03 O ATOM 206 CB ALA A 13 14.603 3.264 -15.223 1.00 52.42 C ATOM 0 HA ALA A 13 16.480 4.289 -15.200 1.00 71.44 H new ATOM 0 HB1 ALA A 13 14.906 2.553 -15.992 1.00 52.42 H new ATOM 0 HB2 ALA A 13 14.763 2.824 -14.239 1.00 52.42 H new ATOM 0 HB3 ALA A 13 13.547 3.503 -15.346 1.00 52.42 H new ATOM 212 N TYR A 14 14.056 5.505 -17.099 1.00 40.12 N ATOM 213 CA TYR A 14 13.779 6.081 -18.410 1.00 1.43 C ATOM 214 C TYR A 14 14.724 7.241 -18.705 1.00 5.12 C ATOM 215 O TYR A 14 14.999 7.555 -19.864 1.00 14.41 O ATOM 216 CB TYR A 14 12.328 6.560 -18.483 1.00 3.20 C ATOM 217 CG TYR A 14 11.702 6.389 -19.849 1.00 72.12 C ATOM 218 CD1 TYR A 14 11.498 5.124 -20.387 1.00 14.44 C ATOM 219 CD2 TYR A 14 11.316 7.491 -20.601 1.00 62.14 C ATOM 220 CE1 TYR A 14 10.928 4.963 -21.635 1.00 1.53 C ATOM 221 CE2 TYR A 14 10.743 7.339 -21.849 1.00 61.00 C ATOM 222 CZ TYR A 14 10.551 6.073 -22.362 1.00 12.13 C ATOM 223 OH TYR A 14 9.983 5.918 -23.605 1.00 1.44 O ATOM 0 H TYR A 14 13.240 5.425 -16.493 1.00 40.12 H new ATOM 0 HA TYR A 14 13.938 5.306 -19.160 1.00 1.43 H new ATOM 0 HB2 TYR A 14 11.736 6.012 -17.750 1.00 3.20 H new ATOM 0 HB3 TYR A 14 12.287 7.613 -18.203 1.00 3.20 H new ATOM 0 HD1 TYR A 14 11.790 4.252 -19.820 1.00 14.44 H new ATOM 0 HD2 TYR A 14 11.466 8.484 -20.203 1.00 62.14 H new ATOM 0 HE1 TYR A 14 10.778 3.973 -22.040 1.00 1.53 H new ATOM 0 HE2 TYR A 14 10.447 8.207 -22.420 1.00 61.00 H new ATOM 0 HH TYR A 14 9.775 6.798 -23.982 1.00 1.44 H new ATOM 233 N THR A 15 15.221 7.876 -17.648 1.00 35.31 N ATOM 234 CA THR A 15 16.135 9.002 -17.792 1.00 30.31 C ATOM 235 C THR A 15 17.557 8.524 -18.066 1.00 44.44 C ATOM 236 O THR A 15 18.316 9.181 -18.777 1.00 61.02 O ATOM 237 CB THR A 15 16.138 9.888 -16.532 1.00 14.15 C ATOM 238 OG1 THR A 15 14.855 10.500 -16.361 1.00 25.30 O ATOM 239 CG2 THR A 15 17.210 10.964 -16.630 1.00 35.54 C ATOM 0 H THR A 15 15.005 7.629 -16.682 1.00 35.31 H new ATOM 0 HA THR A 15 15.782 9.589 -18.640 1.00 30.31 H new ATOM 0 HB THR A 15 16.357 9.257 -15.671 1.00 14.15 H new ATOM 0 HG1 THR A 15 14.258 9.882 -15.889 1.00 25.30 H new ATOM 0 HG21 THR A 15 17.193 11.577 -15.729 1.00 35.54 H new ATOM 0 HG22 THR A 15 18.189 10.495 -16.731 1.00 35.54 H new ATOM 0 HG23 THR A 15 17.017 11.592 -17.500 1.00 35.54 H new ATOM 247 N MET A 16 17.910 7.375 -17.499 1.00 43.32 N ATOM 248 CA MET A 16 19.240 6.809 -17.684 1.00 2.21 C ATOM 249 C MET A 16 19.345 6.097 -19.030 1.00 60.51 C ATOM 250 O MET A 16 20.442 5.792 -19.498 1.00 22.22 O ATOM 251 CB MET A 16 19.565 5.833 -16.552 1.00 42.52 C ATOM 252 CG MET A 16 20.960 6.015 -15.974 1.00 40.33 C ATOM 253 SD MET A 16 21.115 5.344 -14.308 1.00 55.53 S ATOM 254 CE MET A 16 22.469 6.329 -13.671 1.00 52.21 C ATOM 0 H MET A 16 17.293 6.818 -16.908 1.00 43.32 H new ATOM 0 HA MET A 16 19.961 7.626 -17.667 1.00 2.21 H new ATOM 0 HB2 MET A 16 18.832 5.956 -15.755 1.00 42.52 H new ATOM 0 HB3 MET A 16 19.464 4.813 -16.923 1.00 42.52 H new ATOM 0 HG2 MET A 16 21.685 5.529 -16.626 1.00 40.33 H new ATOM 0 HG3 MET A 16 21.207 7.077 -15.958 1.00 40.33 H new ATOM 0 HE1 MET A 16 22.685 6.031 -12.645 1.00 52.21 H new ATOM 0 HE2 MET A 16 23.354 6.173 -14.288 1.00 52.21 H new ATOM 0 HE3 MET A 16 22.193 7.383 -13.692 1.00 52.21 H new ATOM 264 N VAL A 17 18.198 5.835 -19.647 1.00 42.42 N ATOM 265 CA VAL A 17 18.161 5.160 -20.939 1.00 40.45 C ATOM 266 C VAL A 17 18.419 6.140 -22.078 1.00 3.13 C ATOM 267 O VAL A 17 19.136 5.827 -23.030 1.00 4.12 O ATOM 268 CB VAL A 17 16.806 4.465 -21.170 1.00 33.43 C ATOM 269 CG1 VAL A 17 16.888 3.518 -22.358 1.00 2.35 C ATOM 270 CG2 VAL A 17 16.366 3.724 -19.917 1.00 51.33 C ATOM 0 H VAL A 17 17.281 6.080 -19.273 1.00 42.42 H new ATOM 0 HA VAL A 17 18.949 4.407 -20.926 1.00 40.45 H new ATOM 0 HB VAL A 17 16.060 5.228 -21.394 1.00 33.43 H new ATOM 0 HG11 VAL A 17 15.922 3.036 -22.506 1.00 2.35 H new ATOM 0 HG12 VAL A 17 17.155 4.080 -23.253 1.00 2.35 H new ATOM 0 HG13 VAL A 17 17.647 2.759 -22.167 1.00 2.35 H new ATOM 0 HG21 VAL A 17 15.407 3.239 -20.099 1.00 51.33 H new ATOM 0 HG22 VAL A 17 17.110 2.971 -19.660 1.00 51.33 H new ATOM 0 HG23 VAL A 17 16.265 4.430 -19.093 1.00 51.33 H new ATOM 280 N LEU A 18 17.830 7.326 -21.975 1.00 71.13 N ATOM 281 CA LEU A 18 17.997 8.354 -22.997 1.00 34.34 C ATOM 282 C LEU A 18 19.445 8.829 -23.061 1.00 3.44 C ATOM 283 O LEU A 18 19.962 9.134 -24.137 1.00 21.13 O ATOM 284 CB LEU A 18 17.071 9.538 -22.712 1.00 53.32 C ATOM 285 CG LEU A 18 15.637 9.189 -22.312 1.00 33.21 C ATOM 286 CD1 LEU A 18 15.156 10.104 -21.197 1.00 43.10 C ATOM 287 CD2 LEU A 18 14.711 9.280 -23.516 1.00 22.12 C ATOM 0 H LEU A 18 17.233 7.600 -21.195 1.00 71.13 H new ATOM 0 HA LEU A 18 17.735 7.919 -23.962 1.00 34.34 H new ATOM 0 HB2 LEU A 18 17.514 10.136 -21.915 1.00 53.32 H new ATOM 0 HB3 LEU A 18 17.036 10.168 -23.601 1.00 53.32 H new ATOM 0 HG LEU A 18 15.622 8.163 -21.944 1.00 33.21 H new ATOM 0 HD11 LEU A 18 14.134 9.841 -20.926 1.00 43.10 H new ATOM 0 HD12 LEU A 18 15.803 9.989 -20.327 1.00 43.10 H new ATOM 0 HD13 LEU A 18 15.186 11.139 -21.537 1.00 43.10 H new ATOM 0 HD21 LEU A 18 13.695 9.028 -23.213 1.00 22.12 H new ATOM 0 HD22 LEU A 18 14.730 10.295 -23.914 1.00 22.12 H new ATOM 0 HD23 LEU A 18 15.044 8.582 -24.284 1.00 22.12 H new ATOM 299 N HIS A 19 20.095 8.887 -21.903 1.00 65.10 N ATOM 300 CA HIS A 19 21.485 9.322 -21.828 1.00 14.04 C ATOM 301 C HIS A 19 22.434 8.158 -22.095 1.00 42.11 C ATOM 302 O HIS A 19 23.423 8.301 -22.814 1.00 73.04 O ATOM 303 CB HIS A 19 21.778 9.931 -20.457 1.00 72.13 C ATOM 304 CG HIS A 19 23.225 10.249 -20.239 1.00 73.04 C ATOM 305 ND1 HIS A 19 24.072 10.634 -21.257 1.00 61.42 N ATOM 306 CD2 HIS A 19 23.974 10.238 -19.112 1.00 34.51 C ATOM 307 CE1 HIS A 19 25.280 10.845 -20.765 1.00 73.05 C ATOM 308 NE2 HIS A 19 25.247 10.613 -19.465 1.00 43.34 N ATOM 0 H HIS A 19 19.682 8.638 -21.004 1.00 65.10 H new ATOM 0 HA HIS A 19 21.644 10.080 -22.595 1.00 14.04 H new ATOM 0 HB2 HIS A 19 21.193 10.843 -20.341 1.00 72.13 H new ATOM 0 HB3 HIS A 19 21.446 9.239 -19.683 1.00 72.13 H new ATOM 0 HD2 HIS A 19 23.634 9.982 -18.119 1.00 34.51 H new ATOM 0 HE1 HIS A 19 26.147 11.155 -21.330 1.00 73.05 H new ATOM 0 HE2 HIS A 19 26.038 10.698 -18.827 1.00 43.34 H new ATOM 316 N LYS A 20 22.127 7.005 -21.510 1.00 41.52 N ATOM 317 CA LYS A 20 22.951 5.815 -21.683 1.00 33.23 C ATOM 318 C LYS A 20 24.425 6.137 -21.460 1.00 32.52 C ATOM 319 O LYS A 20 25.148 5.372 -20.821 1.00 22.35 O ATOM 320 CB LYS A 20 22.752 5.231 -23.084 1.00 45.13 C ATOM 321 CG LYS A 20 23.015 3.738 -23.164 1.00 11.12 C ATOM 322 CD LYS A 20 21.731 2.937 -23.023 1.00 31.21 C ATOM 323 CE LYS A 20 21.071 3.174 -21.674 1.00 51.30 C ATOM 324 NZ LYS A 20 21.905 2.665 -20.551 1.00 52.12 N1+ ATOM 0 H LYS A 20 21.312 6.870 -20.911 1.00 41.52 H new ATOM 0 HA LYS A 20 22.642 5.078 -20.941 1.00 33.23 H new ATOM 0 HB2 LYS A 20 21.731 5.429 -23.409 1.00 45.13 H new ATOM 0 HB3 LYS A 20 23.414 5.746 -23.780 1.00 45.13 H new ATOM 0 HG2 LYS A 20 23.489 3.502 -24.116 1.00 11.12 H new ATOM 0 HG3 LYS A 20 23.714 3.448 -22.379 1.00 11.12 H new ATOM 0 HD2 LYS A 20 21.040 3.212 -23.820 1.00 31.21 H new ATOM 0 HD3 LYS A 20 21.948 1.875 -23.141 1.00 31.21 H new ATOM 0 HE2 LYS A 20 20.893 4.241 -21.539 1.00 51.30 H new ATOM 0 HE3 LYS A 20 20.098 2.684 -21.655 1.00 51.30 H new ATOM 0 HZ1 LYS A 20 21.402 1.894 -20.067 1.00 52.12 H new ATOM 0 HZ2 LYS A 20 22.808 2.309 -20.923 1.00 52.12 H new ATOM 0 HZ3 LYS A 20 22.088 3.436 -19.878 1.00 52.12 H new