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 96:sc= 1.22 USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS : no HD1:sc= -1.13 K(o=-1.1,f=-0.24) USER MOD Single : A 20 LYS NZ :NH3+ -116:sc= -0.337 (180deg=-0.482) USER MOD ----------------------------------------------------------------- ATOM 118 N LEU A 9 12.031 3.816 -9.867 1.00 41.22 N ATOM 119 CA LEU A 9 12.453 2.584 -10.525 1.00 33.02 C ATOM 120 C LEU A 9 11.990 2.556 -11.978 1.00 64.03 C ATOM 121 O LEU A 9 12.330 1.644 -12.731 1.00 4.54 O ATOM 122 CB LEU A 9 11.901 1.369 -9.779 1.00 73.34 C ATOM 123 CG LEU A 9 12.365 0.002 -10.285 1.00 72.30 C ATOM 124 CD1 LEU A 9 13.154 -0.726 -9.207 1.00 3.40 C ATOM 125 CD2 LEU A 9 11.175 -0.833 -10.734 1.00 22.44 C ATOM 0 HA LEU A 9 13.542 2.548 -10.509 1.00 33.02 H new ATOM 0 HB2 LEU A 9 12.176 1.457 -8.728 1.00 73.34 H new ATOM 0 HB3 LEU A 9 10.813 1.402 -9.828 1.00 73.34 H new ATOM 0 HG LEU A 9 13.019 0.156 -11.143 1.00 72.30 H new ATOM 0 HD11 LEU A 9 13.476 -1.696 -9.585 1.00 3.40 H new ATOM 0 HD12 LEU A 9 14.028 -0.135 -8.934 1.00 3.40 H new ATOM 0 HD13 LEU A 9 12.524 -0.869 -8.329 1.00 3.40 H new ATOM 0 HD21 LEU A 9 11.524 -1.802 -11.091 1.00 22.44 H new ATOM 0 HD22 LEU A 9 10.495 -0.979 -9.894 1.00 22.44 H new ATOM 0 HD23 LEU A 9 10.652 -0.317 -11.539 1.00 22.44 H new ATOM 137 N TYR A 10 11.215 3.563 -12.366 1.00 22.31 N ATOM 138 CA TYR A 10 10.706 3.654 -13.729 1.00 55.32 C ATOM 139 C TYR A 10 11.050 5.004 -14.350 1.00 11.10 C ATOM 140 O TYR A 10 10.990 5.173 -15.568 1.00 52.53 O ATOM 141 CB TYR A 10 9.190 3.445 -13.744 1.00 43.31 C ATOM 142 CG TYR A 10 8.735 2.386 -14.722 1.00 12.41 C ATOM 143 CD1 TYR A 10 9.042 2.481 -16.073 1.00 30.34 C ATOM 144 CD2 TYR A 10 7.998 1.289 -14.293 1.00 64.43 C ATOM 145 CE1 TYR A 10 8.628 1.516 -16.970 1.00 2.40 C ATOM 146 CE2 TYR A 10 7.580 0.317 -15.183 1.00 12.11 C ATOM 147 CZ TYR A 10 7.897 0.436 -16.520 1.00 55.12 C ATOM 148 OH TYR A 10 7.483 -0.529 -17.410 1.00 62.03 O ATOM 0 H TYR A 10 10.926 4.327 -11.756 1.00 22.31 H new ATOM 0 HA TYR A 10 11.181 2.871 -14.320 1.00 55.32 H new ATOM 0 HB2 TYR A 10 8.860 3.169 -12.743 1.00 43.31 H new ATOM 0 HB3 TYR A 10 8.704 4.389 -13.991 1.00 43.31 H new ATOM 0 HD1 TYR A 10 9.615 3.325 -16.429 1.00 30.34 H new ATOM 0 HD2 TYR A 10 7.747 1.194 -13.247 1.00 64.43 H new ATOM 0 HE1 TYR A 10 8.875 1.606 -18.017 1.00 2.40 H new ATOM 0 HE2 TYR A 10 7.009 -0.530 -14.833 1.00 12.11 H new ATOM 0 HH TYR A 10 6.981 -1.221 -16.932 1.00 62.03 H new ATOM 158 N ARG A 11 11.413 5.963 -13.504 1.00 51.14 N ATOM 159 CA ARG A 11 11.767 7.298 -13.968 1.00 2.03 C ATOM 160 C ARG A 11 13.275 7.519 -13.889 1.00 11.24 C ATOM 161 O ARG A 11 13.833 8.184 -14.760 1.00 52.32 O ATOM 162 CB ARG A 11 11.041 8.359 -13.139 1.00 12.05 C ATOM 163 CG ARG A 11 10.164 9.284 -13.967 1.00 70.22 C ATOM 164 CD ARG A 11 8.986 8.538 -14.574 1.00 35.12 C ATOM 165 NE ARG A 11 8.080 9.434 -15.288 1.00 62.10 N ATOM 166 CZ ARG A 11 8.373 9.999 -16.454 1.00 1.24 C ATOM 167 NH1 ARG A 11 9.542 9.762 -17.034 1.00 31.00 N1+ ATOM 168 NH2 ARG A 11 7.497 10.803 -17.042 1.00 52.13 N ATOM 0 H ARG A 11 11.469 5.839 -12.493 1.00 51.14 H new ATOM 0 HA ARG A 11 11.458 7.387 -15.010 1.00 2.03 H new ATOM 0 HB2 ARG A 11 10.425 7.863 -12.389 1.00 12.05 H new ATOM 0 HB3 ARG A 11 11.778 8.956 -12.602 1.00 12.05 H new ATOM 0 HG2 ARG A 11 9.797 10.097 -13.340 1.00 70.22 H new ATOM 0 HG3 ARG A 11 10.758 9.736 -14.761 1.00 70.22 H new ATOM 0 HD2 ARG A 11 9.355 7.774 -15.259 1.00 35.12 H new ATOM 0 HD3 ARG A 11 8.439 8.022 -13.785 1.00 35.12 H new ATOM 0 HE ARG A 11 7.173 9.637 -14.868 1.00 62.10 H new ATOM 0 HH11 ARG A 11 10.218 9.145 -16.585 1.00 31.00 H new ATOM 0 HH12 ARG A 11 9.765 10.197 -17.929 1.00 31.00 H new ATOM 0 HH21 ARG A 11 6.597 10.988 -16.599 1.00 52.13 H new ATOM 0 HH22 ARG A 11 7.723 11.236 -17.937 1.00 52.13 H new ATOM 202 N ALA A 13 15.231 5.302 -14.154 1.00 63.10 N ATOM 203 CA ALA A 13 15.573 4.371 -15.222 1.00 71.44 C ATOM 204 C ALA A 13 15.406 5.020 -16.592 1.00 45.52 C ATOM 205 O ALA A 13 16.371 5.169 -17.341 1.00 13.03 O ATOM 206 CB ALA A 13 14.717 3.117 -15.122 1.00 52.42 C ATOM 0 HA ALA A 13 16.621 4.093 -15.107 1.00 71.44 H new ATOM 0 HB1 ALA A 13 14.983 2.430 -15.926 1.00 52.42 H new ATOM 0 HB2 ALA A 13 14.890 2.634 -14.160 1.00 52.42 H new ATOM 0 HB3 ALA A 13 13.665 3.387 -15.209 1.00 52.42 H new ATOM 212 N TYR A 14 14.175 5.404 -16.913 1.00 40.12 N ATOM 213 CA TYR A 14 13.881 6.035 -18.194 1.00 1.43 C ATOM 214 C TYR A 14 14.804 7.225 -18.439 1.00 5.12 C ATOM 215 O TYR A 14 15.039 7.619 -19.582 1.00 14.41 O ATOM 216 CB TYR A 14 12.421 6.489 -18.240 1.00 3.20 C ATOM 217 CG TYR A 14 11.793 6.369 -19.610 1.00 72.12 C ATOM 218 CD1 TYR A 14 11.618 5.128 -20.210 1.00 62.14 C ATOM 219 CD2 TYR A 14 11.372 7.497 -20.304 1.00 14.44 C ATOM 220 CE1 TYR A 14 11.045 5.015 -21.462 1.00 61.00 C ATOM 221 CE2 TYR A 14 10.797 7.393 -21.555 1.00 1.53 C ATOM 222 CZ TYR A 14 10.636 6.149 -22.130 1.00 12.13 C ATOM 223 OH TYR A 14 10.063 6.040 -23.377 1.00 1.44 O ATOM 0 H TYR A 14 13.365 5.289 -16.304 1.00 40.12 H new ATOM 0 HA TYR A 14 14.050 5.299 -18.980 1.00 1.43 H new ATOM 0 HB2 TYR A 14 11.842 5.897 -17.531 1.00 3.20 H new ATOM 0 HB3 TYR A 14 12.361 7.527 -17.912 1.00 3.20 H new ATOM 0 HD1 TYR A 14 11.935 4.237 -19.689 1.00 62.14 H new ATOM 0 HD2 TYR A 14 11.497 8.472 -19.857 1.00 14.44 H new ATOM 0 HE1 TYR A 14 10.918 4.043 -21.915 1.00 61.00 H new ATOM 0 HE2 TYR A 14 10.475 8.280 -22.080 1.00 1.53 H new ATOM 0 HH TYR A 14 9.830 6.932 -23.709 1.00 1.44 H new ATOM 233 N THR A 15 15.324 7.795 -17.357 1.00 35.31 N ATOM 234 CA THR A 15 16.221 8.941 -17.453 1.00 30.31 C ATOM 235 C THR A 15 17.648 8.499 -17.755 1.00 44.44 C ATOM 236 O THR A 15 18.393 9.200 -18.438 1.00 61.02 O ATOM 237 CB THR A 15 16.216 9.768 -16.153 1.00 14.15 C ATOM 238 OG1 THR A 15 14.917 10.330 -15.935 1.00 25.30 O ATOM 239 CG2 THR A 15 17.252 10.879 -16.215 1.00 35.54 C ATOM 0 H THR A 15 15.140 7.482 -16.404 1.00 35.31 H new ATOM 0 HA THR A 15 15.855 9.561 -18.271 1.00 30.31 H new ATOM 0 HB THR A 15 16.467 9.105 -15.325 1.00 14.15 H new ATOM 0 HG1 THR A 15 14.407 9.750 -15.332 1.00 25.30 H new ATOM 0 HG21 THR A 15 17.230 11.449 -15.286 1.00 35.54 H new ATOM 0 HG22 THR A 15 18.243 10.445 -16.351 1.00 35.54 H new ATOM 0 HG23 THR A 15 17.027 11.540 -17.052 1.00 35.54 H new ATOM 247 N MET A 16 18.021 7.330 -17.243 1.00 43.32 N ATOM 248 CA MET A 16 19.360 6.794 -17.461 1.00 2.21 C ATOM 249 C MET A 16 19.472 6.157 -18.842 1.00 60.51 C ATOM 250 O MET A 16 20.573 5.906 -19.334 1.00 22.22 O ATOM 251 CB MET A 16 19.702 5.764 -16.382 1.00 42.52 C ATOM 252 CG MET A 16 19.205 4.363 -16.701 1.00 40.33 C ATOM 253 SD MET A 16 20.529 3.261 -17.233 1.00 55.53 S ATOM 254 CE MET A 16 19.620 1.740 -17.492 1.00 52.21 C ATOM 0 H MET A 16 17.416 6.737 -16.675 1.00 43.32 H new ATOM 0 HA MET A 16 20.069 7.620 -17.403 1.00 2.21 H new ATOM 0 HB2 MET A 16 20.783 5.735 -16.248 1.00 42.52 H new ATOM 0 HB3 MET A 16 19.272 6.086 -15.434 1.00 42.52 H new ATOM 0 HG2 MET A 16 18.721 3.944 -15.819 1.00 40.33 H new ATOM 0 HG3 MET A 16 18.448 4.419 -17.483 1.00 40.33 H new ATOM 0 HE1 MET A 16 20.304 0.959 -17.825 1.00 52.21 H new ATOM 0 HE2 MET A 16 19.148 1.435 -16.558 1.00 52.21 H new ATOM 0 HE3 MET A 16 18.854 1.899 -18.251 1.00 52.21 H new ATOM 264 N VAL A 17 18.326 5.897 -19.464 1.00 42.42 N ATOM 265 CA VAL A 17 18.297 5.290 -20.790 1.00 40.45 C ATOM 266 C VAL A 17 18.539 6.331 -21.877 1.00 3.13 C ATOM 267 O VAL A 17 19.271 6.084 -22.836 1.00 4.12 O ATOM 268 CB VAL A 17 16.951 4.590 -21.056 1.00 33.43 C ATOM 269 CG1 VAL A 17 17.047 3.697 -22.284 1.00 2.35 C ATOM 270 CG2 VAL A 17 16.517 3.789 -19.837 1.00 51.33 C ATOM 0 H VAL A 17 17.406 6.097 -19.071 1.00 42.42 H new ATOM 0 HA VAL A 17 19.096 4.549 -20.817 1.00 40.45 H new ATOM 0 HB VAL A 17 16.197 5.353 -21.249 1.00 33.43 H new ATOM 0 HG11 VAL A 17 16.087 3.211 -22.456 1.00 2.35 H new ATOM 0 HG12 VAL A 17 17.309 4.300 -23.153 1.00 2.35 H new ATOM 0 HG13 VAL A 17 17.814 2.939 -22.124 1.00 2.35 H new ATOM 0 HG21 VAL A 17 15.564 3.301 -20.043 1.00 51.33 H new ATOM 0 HG22 VAL A 17 17.270 3.034 -19.611 1.00 51.33 H new ATOM 0 HG23 VAL A 17 16.406 4.457 -18.983 1.00 51.33 H new ATOM 280 N LEU A 18 17.921 7.496 -21.720 1.00 71.13 N ATOM 281 CA LEU A 18 18.070 8.577 -22.689 1.00 34.34 C ATOM 282 C LEU A 18 19.520 9.045 -22.764 1.00 3.44 C ATOM 283 O LEU A 18 20.018 9.387 -23.837 1.00 21.13 O ATOM 284 CB LEU A 18 17.162 9.751 -22.316 1.00 53.32 C ATOM 285 CG LEU A 18 15.731 9.391 -21.915 1.00 33.21 C ATOM 286 CD1 LEU A 18 15.274 10.246 -20.743 1.00 43.10 C ATOM 287 CD2 LEU A 18 14.788 9.556 -23.097 1.00 22.12 C ATOM 0 H LEU A 18 17.312 7.717 -20.932 1.00 71.13 H new ATOM 0 HA LEU A 18 17.779 8.197 -23.668 1.00 34.34 H new ATOM 0 HB2 LEU A 18 17.624 10.294 -21.491 1.00 53.32 H new ATOM 0 HB3 LEU A 18 17.119 10.435 -23.164 1.00 53.32 H new ATOM 0 HG LEU A 18 15.713 8.346 -21.605 1.00 33.21 H new ATOM 0 HD11 LEU A 18 14.254 9.976 -20.472 1.00 43.10 H new ATOM 0 HD12 LEU A 18 15.933 10.078 -19.891 1.00 43.10 H new ATOM 0 HD13 LEU A 18 15.308 11.298 -21.025 1.00 43.10 H new ATOM 0 HD21 LEU A 18 13.774 9.295 -22.793 1.00 22.12 H new ATOM 0 HD22 LEU A 18 14.810 10.591 -23.438 1.00 22.12 H new ATOM 0 HD23 LEU A 18 15.103 8.900 -23.908 1.00 22.12 H new ATOM 299 N HIS A 19 20.193 9.057 -21.617 1.00 65.10 N ATOM 300 CA HIS A 19 21.587 9.480 -21.554 1.00 14.04 C ATOM 301 C HIS A 19 22.521 8.330 -21.917 1.00 42.11 C ATOM 302 O HIS A 19 23.469 8.504 -22.684 1.00 73.04 O ATOM 303 CB HIS A 19 21.920 10.001 -20.155 1.00 72.13 C ATOM 304 CG HIS A 19 23.365 10.352 -19.975 1.00 73.04 C ATOM 305 ND1 HIS A 19 23.955 10.504 -18.738 1.00 61.42 N ATOM 306 CD2 HIS A 19 24.341 10.579 -20.886 1.00 34.51 C ATOM 307 CE1 HIS A 19 25.230 10.811 -18.895 1.00 73.05 C ATOM 308 NE2 HIS A 19 25.490 10.863 -20.189 1.00 43.34 N ATOM 0 H HIS A 19 19.795 8.779 -20.720 1.00 65.10 H new ATOM 0 HA HIS A 19 21.731 10.283 -22.277 1.00 14.04 H new ATOM 0 HB2 HIS A 19 21.312 10.882 -19.950 1.00 72.13 H new ATOM 0 HB3 HIS A 19 21.644 9.245 -19.420 1.00 72.13 H new ATOM 0 HD2 HIS A 19 24.236 10.543 -21.960 1.00 34.51 H new ATOM 0 HE1 HIS A 19 25.939 10.989 -18.100 1.00 73.05 H new ATOM 0 HE2 HIS A 19 26.397 11.079 -20.603 1.00 43.34 H new ATOM 316 N LYS A 20 22.248 7.154 -21.362 1.00 41.52 N ATOM 317 CA LYS A 20 23.063 5.975 -21.627 1.00 33.23 C ATOM 318 C LYS A 20 24.545 6.282 -21.434 1.00 32.52 C ATOM 319 O LYS A 20 24.927 6.969 -20.487 1.00 22.35 O ATOM 320 CB LYS A 20 22.818 5.470 -23.051 1.00 45.13 C ATOM 321 CG LYS A 20 23.070 3.982 -23.221 1.00 11.12 C ATOM 322 CD LYS A 20 21.787 3.179 -23.082 1.00 31.21 C ATOM 323 CE LYS A 20 21.175 3.340 -21.699 1.00 51.30 C ATOM 324 NZ LYS A 20 22.045 2.761 -20.637 1.00 52.12 N1+ ATOM 0 H LYS A 20 21.468 6.992 -20.725 1.00 41.52 H new ATOM 0 HA LYS A 20 22.775 5.199 -20.917 1.00 33.23 H new ATOM 0 HB2 LYS A 20 21.788 5.690 -23.333 1.00 45.13 H new ATOM 0 HB3 LYS A 20 23.461 6.020 -23.738 1.00 45.13 H new ATOM 0 HG2 LYS A 20 23.512 3.797 -24.200 1.00 11.12 H new ATOM 0 HG3 LYS A 20 23.792 3.647 -22.477 1.00 11.12 H new ATOM 0 HD2 LYS A 20 21.071 3.502 -23.838 1.00 31.21 H new ATOM 0 HD3 LYS A 20 21.994 2.125 -23.269 1.00 31.21 H new ATOM 0 HE2 LYS A 20 21.009 4.398 -21.496 1.00 51.30 H new ATOM 0 HE3 LYS A 20 20.200 2.854 -21.675 1.00 51.30 H new ATOM 0 HZ1 LYS A 20 21.554 1.966 -20.181 1.00 52.12 H new ATOM 0 HZ2 LYS A 20 22.932 2.423 -21.061 1.00 52.12 H new ATOM 0 HZ3 LYS A 20 22.257 3.490 -19.926 1.00 52.12 H new