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 82:sc= 1.28 USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=-0.049) USER MOD Single : A 20 LYS NZ :NH3+ -116:sc= -0.375 (180deg=-0.522) USER MOD ----------------------------------------------------------------- ATOM 118 N LEU A 9 12.247 3.199 -10.028 1.00 41.22 N ATOM 119 CA LEU A 9 12.719 2.000 -10.712 1.00 33.02 C ATOM 120 C LEU A 9 12.239 1.974 -12.160 1.00 64.03 C ATOM 121 O LEU A 9 12.615 1.094 -12.934 1.00 4.54 O ATOM 122 CB LEU A 9 12.234 0.747 -9.980 1.00 73.34 C ATOM 123 CG LEU A 9 12.713 -0.589 -10.548 1.00 72.30 C ATOM 124 CD1 LEU A 9 14.232 -0.636 -10.596 1.00 3.40 C ATOM 125 CD2 LEU A 9 12.167 -1.746 -9.723 1.00 22.44 C ATOM 0 HA LEU A 9 13.809 2.016 -10.710 1.00 33.02 H new ATOM 0 HB2 LEU A 9 12.553 0.812 -8.940 1.00 73.34 H new ATOM 0 HB3 LEU A 9 11.144 0.749 -9.980 1.00 73.34 H new ATOM 0 HG LEU A 9 12.336 -0.685 -11.566 1.00 72.30 H new ATOM 0 HD11 LEU A 9 14.554 -1.595 -11.003 1.00 3.40 H new ATOM 0 HD12 LEU A 9 14.601 0.170 -11.230 1.00 3.40 H new ATOM 0 HD13 LEU A 9 14.632 -0.517 -9.589 1.00 3.40 H new ATOM 0 HD21 LEU A 9 12.518 -2.689 -10.142 1.00 22.44 H new ATOM 0 HD22 LEU A 9 12.514 -1.655 -8.694 1.00 22.44 H new ATOM 0 HD23 LEU A 9 11.077 -1.724 -9.742 1.00 22.44 H new ATOM 137 N TYR A 10 11.408 2.947 -12.519 1.00 22.31 N ATOM 138 CA TYR A 10 10.877 3.036 -13.874 1.00 55.32 C ATOM 139 C TYR A 10 11.165 4.404 -14.484 1.00 11.10 C ATOM 140 O TYR A 10 11.086 4.584 -15.699 1.00 52.53 O ATOM 141 CB TYR A 10 9.370 2.774 -13.871 1.00 43.31 C ATOM 142 CG TYR A 10 8.844 2.250 -15.189 1.00 12.41 C ATOM 143 CD1 TYR A 10 8.966 0.907 -15.524 1.00 64.43 C ATOM 144 CD2 TYR A 10 8.225 3.099 -16.099 1.00 30.34 C ATOM 145 CE1 TYR A 10 8.488 0.425 -16.727 1.00 12.11 C ATOM 146 CE2 TYR A 10 7.743 2.625 -17.303 1.00 2.40 C ATOM 147 CZ TYR A 10 7.877 1.287 -17.613 1.00 55.12 C ATOM 148 OH TYR A 10 7.398 0.811 -18.812 1.00 62.03 O ATOM 0 H TYR A 10 11.088 3.684 -11.891 1.00 22.31 H new ATOM 0 HA TYR A 10 11.371 2.277 -14.481 1.00 55.32 H new ATOM 0 HB2 TYR A 10 9.136 2.056 -13.085 1.00 43.31 H new ATOM 0 HB3 TYR A 10 8.849 3.699 -13.623 1.00 43.31 H new ATOM 0 HD1 TYR A 10 9.443 0.228 -14.832 1.00 64.43 H new ATOM 0 HD2 TYR A 10 8.119 4.147 -15.860 1.00 30.34 H new ATOM 0 HE1 TYR A 10 8.592 -0.622 -16.972 1.00 12.11 H new ATOM 0 HE2 TYR A 10 7.264 3.298 -17.999 1.00 2.40 H new ATOM 0 HH TYR A 10 6.996 1.547 -19.319 1.00 62.03 H new ATOM 158 N ARG A 11 11.501 5.366 -13.630 1.00 51.14 N ATOM 159 CA ARG A 11 11.801 6.719 -14.083 1.00 2.03 C ATOM 160 C ARG A 11 13.302 6.990 -14.028 1.00 11.24 C ATOM 161 O ARG A 11 13.817 7.697 -14.893 1.00 52.32 O ATOM 162 CB ARG A 11 11.055 7.744 -13.226 1.00 12.05 C ATOM 163 CG ARG A 11 10.017 8.542 -13.997 1.00 70.22 C ATOM 164 CD ARG A 11 9.603 9.795 -13.241 1.00 35.12 C ATOM 165 NE ARG A 11 9.616 10.979 -14.095 1.00 62.10 N ATOM 166 CZ ARG A 11 10.723 11.633 -14.428 1.00 1.24 C ATOM 167 NH1 ARG A 11 11.901 11.219 -13.982 1.00 31.00 N1+ ATOM 168 NH2 ARG A 11 10.654 12.703 -15.210 1.00 52.13 N ATOM 0 H ARG A 11 11.572 5.233 -12.621 1.00 51.14 H new ATOM 0 HA ARG A 11 11.470 6.811 -15.117 1.00 2.03 H new ATOM 0 HB2 ARG A 11 10.564 7.227 -12.401 1.00 12.05 H new ATOM 0 HB3 ARG A 11 11.777 8.432 -12.787 1.00 12.05 H new ATOM 0 HG2 ARG A 11 10.420 8.820 -14.971 1.00 70.22 H new ATOM 0 HG3 ARG A 11 9.141 7.920 -14.180 1.00 70.22 H new ATOM 0 HD2 ARG A 11 8.603 9.656 -12.829 1.00 35.12 H new ATOM 0 HD3 ARG A 11 10.277 9.949 -12.398 1.00 35.12 H new ATOM 0 HE ARG A 11 8.726 11.323 -14.456 1.00 62.10 H new ATOM 0 HH11 ARG A 11 11.959 10.396 -13.382 1.00 31.00 H new ATOM 0 HH12 ARG A 11 12.750 11.723 -14.239 1.00 31.00 H new ATOM 0 HH21 ARG A 11 9.750 13.024 -15.556 1.00 52.13 H new ATOM 0 HH22 ARG A 11 11.505 13.204 -15.465 1.00 52.13 H new ATOM 202 N ALA A 13 15.331 4.873 -14.422 1.00 63.10 N ATOM 203 CA ALA A 13 15.681 4.004 -15.538 1.00 71.44 C ATOM 204 C ALA A 13 15.437 4.699 -16.873 1.00 45.52 C ATOM 205 O ALA A 13 16.371 4.943 -17.637 1.00 13.03 O ATOM 206 CB ALA A 13 14.891 2.706 -15.464 1.00 52.42 C ATOM 0 HA ALA A 13 16.744 3.774 -15.467 1.00 71.44 H new ATOM 0 HB1 ALA A 13 15.163 2.066 -16.304 1.00 52.42 H new ATOM 0 HB2 ALA A 13 15.119 2.194 -14.529 1.00 52.42 H new ATOM 0 HB3 ALA A 13 13.824 2.926 -15.506 1.00 52.42 H new ATOM 212 N TYR A 14 14.176 5.015 -17.148 1.00 40.12 N ATOM 213 CA TYR A 14 13.809 5.679 -18.393 1.00 1.43 C ATOM 214 C TYR A 14 14.663 6.923 -18.619 1.00 5.12 C ATOM 215 O TYR A 14 14.897 7.332 -19.757 1.00 14.41 O ATOM 216 CB TYR A 14 12.328 6.060 -18.374 1.00 3.20 C ATOM 217 CG TYR A 14 11.662 5.972 -19.729 1.00 72.12 C ATOM 218 CD1 TYR A 14 11.541 4.754 -20.387 1.00 14.44 C ATOM 219 CD2 TYR A 14 11.156 7.106 -20.352 1.00 62.14 C ATOM 220 CE1 TYR A 14 10.935 4.668 -21.625 1.00 1.53 C ATOM 221 CE2 TYR A 14 10.547 7.029 -21.589 1.00 61.00 C ATOM 222 CZ TYR A 14 10.439 5.808 -22.222 1.00 12.13 C ATOM 223 OH TYR A 14 9.834 5.728 -23.455 1.00 1.44 O ATOM 0 H TYR A 14 13.391 4.822 -16.526 1.00 40.12 H new ATOM 0 HA TYR A 14 13.988 4.984 -19.213 1.00 1.43 H new ATOM 0 HB2 TYR A 14 11.803 5.407 -17.677 1.00 3.20 H new ATOM 0 HB3 TYR A 14 12.228 7.077 -17.995 1.00 3.20 H new ATOM 0 HD1 TYR A 14 11.928 3.859 -19.922 1.00 14.44 H new ATOM 0 HD2 TYR A 14 11.240 8.064 -19.861 1.00 62.14 H new ATOM 0 HE1 TYR A 14 10.850 3.713 -22.123 1.00 1.53 H new ATOM 0 HE2 TYR A 14 10.157 7.920 -22.058 1.00 61.00 H new ATOM 0 HH TYR A 14 9.539 6.620 -23.733 1.00 1.44 H new ATOM 233 N THR A 15 15.127 7.521 -17.526 1.00 35.31 N ATOM 234 CA THR A 15 15.954 8.718 -17.603 1.00 30.31 C ATOM 235 C THR A 15 17.397 8.368 -17.951 1.00 44.44 C ATOM 236 O THR A 15 18.085 9.134 -18.626 1.00 61.02 O ATOM 237 CB THR A 15 15.934 9.501 -16.277 1.00 14.15 C ATOM 238 OG1 THR A 15 14.612 9.986 -16.014 1.00 25.30 O ATOM 239 CG2 THR A 15 16.908 10.669 -16.323 1.00 35.54 C ATOM 0 H THR A 15 14.944 7.195 -16.577 1.00 35.31 H new ATOM 0 HA THR A 15 15.534 9.342 -18.392 1.00 30.31 H new ATOM 0 HB THR A 15 16.239 8.826 -15.478 1.00 14.15 H new ATOM 0 HG1 THR A 15 14.077 9.273 -15.606 1.00 25.30 H new ATOM 0 HG21 THR A 15 16.876 11.207 -15.376 1.00 35.54 H new ATOM 0 HG22 THR A 15 17.917 10.295 -16.494 1.00 35.54 H new ATOM 0 HG23 THR A 15 16.629 11.343 -17.133 1.00 35.54 H new ATOM 247 N MET A 16 17.847 7.207 -17.488 1.00 43.32 N ATOM 248 CA MET A 16 19.208 6.755 -17.753 1.00 2.21 C ATOM 249 C MET A 16 19.324 6.173 -19.158 1.00 60.51 C ATOM 250 O MET A 16 20.425 5.993 -19.678 1.00 22.22 O ATOM 251 CB MET A 16 19.632 5.711 -16.719 1.00 42.52 C ATOM 252 CG MET A 16 20.695 6.208 -15.752 1.00 40.33 C ATOM 253 SD MET A 16 22.343 6.226 -16.482 1.00 55.53 S ATOM 254 CE MET A 16 23.234 7.211 -15.280 1.00 52.21 C ATOM 0 H MET A 16 17.290 6.562 -16.928 1.00 43.32 H new ATOM 0 HA MET A 16 19.871 7.617 -17.681 1.00 2.21 H new ATOM 0 HB2 MET A 16 18.756 5.397 -16.152 1.00 42.52 H new ATOM 0 HB3 MET A 16 20.009 4.830 -17.238 1.00 42.52 H new ATOM 0 HG2 MET A 16 20.438 7.214 -15.421 1.00 40.33 H new ATOM 0 HG3 MET A 16 20.701 5.572 -14.866 1.00 40.33 H new ATOM 0 HE1 MET A 16 24.273 7.313 -15.592 1.00 52.21 H new ATOM 0 HE2 MET A 16 22.778 8.198 -15.209 1.00 52.21 H new ATOM 0 HE3 MET A 16 23.194 6.722 -14.307 1.00 52.21 H new ATOM 264 N VAL A 17 18.180 5.879 -19.768 1.00 42.42 N ATOM 265 CA VAL A 17 18.153 5.318 -21.114 1.00 40.45 C ATOM 266 C VAL A 17 18.300 6.410 -22.168 1.00 3.13 C ATOM 267 O VAL A 17 19.008 6.237 -23.161 1.00 4.12 O ATOM 268 CB VAL A 17 16.848 4.543 -21.372 1.00 33.43 C ATOM 269 CG1 VAL A 17 16.964 3.709 -22.640 1.00 2.35 C ATOM 270 CG2 VAL A 17 16.504 3.666 -20.178 1.00 51.33 C ATOM 0 H VAL A 17 17.260 6.020 -19.351 1.00 42.42 H new ATOM 0 HA VAL A 17 18.996 4.631 -21.188 1.00 40.45 H new ATOM 0 HB VAL A 17 16.040 5.262 -21.510 1.00 33.43 H new ATOM 0 HG11 VAL A 17 16.032 3.168 -22.806 1.00 2.35 H new ATOM 0 HG12 VAL A 17 17.160 4.363 -23.489 1.00 2.35 H new ATOM 0 HG13 VAL A 17 17.783 2.997 -22.534 1.00 2.35 H new ATOM 0 HG21 VAL A 17 15.579 3.126 -20.378 1.00 51.33 H new ATOM 0 HG22 VAL A 17 17.310 2.953 -20.006 1.00 51.33 H new ATOM 0 HG23 VAL A 17 16.376 4.290 -19.293 1.00 51.33 H new ATOM 280 N LEU A 18 17.629 7.534 -21.945 1.00 71.13 N ATOM 281 CA LEU A 18 17.685 8.656 -22.875 1.00 34.34 C ATOM 282 C LEU A 18 19.092 9.240 -22.939 1.00 3.44 C ATOM 283 O LEU A 18 19.547 9.676 -23.998 1.00 21.13 O ATOM 284 CB LEU A 18 16.689 9.740 -22.458 1.00 53.32 C ATOM 285 CG LEU A 18 15.300 9.252 -22.046 1.00 33.21 C ATOM 286 CD1 LEU A 18 14.808 10.012 -20.824 1.00 43.10 C ATOM 287 CD2 LEU A 18 14.318 9.400 -23.199 1.00 22.12 C ATOM 0 H LEU A 18 17.039 7.693 -21.128 1.00 71.13 H new ATOM 0 HA LEU A 18 17.419 8.288 -23.866 1.00 34.34 H new ATOM 0 HB2 LEU A 18 17.118 10.298 -21.626 1.00 53.32 H new ATOM 0 HB3 LEU A 18 16.576 10.439 -23.286 1.00 53.32 H new ATOM 0 HG LEU A 18 15.370 8.195 -21.788 1.00 33.21 H new ATOM 0 HD11 LEU A 18 13.818 9.651 -20.545 1.00 43.10 H new ATOM 0 HD12 LEU A 18 15.498 9.854 -19.995 1.00 43.10 H new ATOM 0 HD13 LEU A 18 14.755 11.076 -21.054 1.00 43.10 H new ATOM 0 HD21 LEU A 18 13.335 9.048 -22.887 1.00 22.12 H new ATOM 0 HD22 LEU A 18 14.252 10.449 -23.489 1.00 22.12 H new ATOM 0 HD23 LEU A 18 14.662 8.810 -24.048 1.00 22.12 H new ATOM 299 N HIS A 19 19.778 9.245 -21.801 1.00 65.10 N ATOM 300 CA HIS A 19 21.136 9.773 -21.728 1.00 14.04 C ATOM 301 C HIS A 19 22.155 8.710 -22.128 1.00 42.11 C ATOM 302 O HIS A 19 23.101 8.988 -22.865 1.00 73.04 O ATOM 303 CB HIS A 19 21.435 10.277 -20.316 1.00 72.13 C ATOM 304 CG HIS A 19 22.838 10.771 -20.141 1.00 73.04 C ATOM 305 ND1 HIS A 19 23.501 11.510 -21.098 1.00 61.42 N ATOM 306 CD2 HIS A 19 23.704 10.628 -19.111 1.00 34.51 C ATOM 307 CE1 HIS A 19 24.715 11.800 -20.664 1.00 73.05 C ATOM 308 NE2 HIS A 19 24.863 11.276 -19.461 1.00 43.34 N ATOM 0 H HIS A 19 19.416 8.889 -20.916 1.00 65.10 H new ATOM 0 HA HIS A 19 21.213 10.606 -22.427 1.00 14.04 H new ATOM 0 HB2 HIS A 19 20.742 11.082 -20.072 1.00 72.13 H new ATOM 0 HB3 HIS A 19 21.251 9.472 -19.605 1.00 72.13 H new ATOM 0 HD2 HIS A 19 23.518 10.102 -18.186 1.00 34.51 H new ATOM 0 HE1 HIS A 19 25.459 12.369 -21.202 1.00 73.05 H new ATOM 0 HE2 HIS A 19 25.702 11.342 -18.885 1.00 43.34 H new ATOM 316 N LYS A 20 21.955 7.492 -21.637 1.00 41.52 N ATOM 317 CA LYS A 20 22.855 6.386 -21.943 1.00 33.23 C ATOM 318 C LYS A 20 24.310 6.796 -21.739 1.00 32.52 C ATOM 319 O LYS A 20 25.225 6.004 -21.963 1.00 22.35 O ATOM 320 CB LYS A 20 22.644 5.913 -23.383 1.00 45.13 C ATOM 321 CG LYS A 20 23.009 4.456 -23.604 1.00 11.12 C ATOM 322 CD LYS A 20 21.791 3.554 -23.496 1.00 31.21 C ATOM 323 CE LYS A 20 21.167 3.623 -22.110 1.00 51.30 C ATOM 324 NZ LYS A 20 22.078 3.081 -21.064 1.00 52.12 N1+ ATOM 0 H LYS A 20 21.177 7.245 -21.025 1.00 41.52 H new ATOM 0 HA LYS A 20 22.628 5.566 -21.261 1.00 33.23 H new ATOM 0 HB2 LYS A 20 21.599 6.063 -23.656 1.00 45.13 H new ATOM 0 HB3 LYS A 20 23.241 6.534 -24.052 1.00 45.13 H new ATOM 0 HG2 LYS A 20 23.464 4.339 -24.588 1.00 11.12 H new ATOM 0 HG3 LYS A 20 23.755 4.151 -22.870 1.00 11.12 H new ATOM 0 HD2 LYS A 20 21.053 3.846 -24.243 1.00 31.21 H new ATOM 0 HD3 LYS A 20 22.078 2.526 -23.716 1.00 31.21 H new ATOM 0 HE2 LYS A 20 20.919 4.658 -21.875 1.00 51.30 H new ATOM 0 HE3 LYS A 20 20.233 3.062 -22.104 1.00 51.30 H new ATOM 0 HZ1 LYS A 20 21.650 2.236 -20.635 1.00 52.12 H new ATOM 0 HZ2 LYS A 20 22.989 2.826 -21.495 1.00 52.12 H new ATOM 0 HZ3 LYS A 20 22.232 3.802 -20.330 1.00 52.12 H new