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= 1.11 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=-0.34) USER MOD Single : A 20 LYS NZ :NH3+ -114:sc= -0.0421 (180deg=-0.879) USER MOD ----------------------------------------------------------------- ATOM 118 N LEU A 9 11.741 3.932 -9.915 1.00 41.22 N ATOM 119 CA LEU A 9 12.181 2.679 -10.521 1.00 33.02 C ATOM 120 C LEU A 9 11.739 2.595 -11.978 1.00 64.03 C ATOM 121 O LEU A 9 12.100 1.660 -12.694 1.00 4.54 O ATOM 122 CB LEU A 9 11.625 1.489 -9.738 1.00 73.34 C ATOM 123 CG LEU A 9 12.659 0.515 -9.173 1.00 72.30 C ATOM 124 CD1 LEU A 9 11.974 -0.702 -8.570 1.00 3.40 C ATOM 125 CD2 LEU A 9 13.642 0.093 -10.256 1.00 22.44 C ATOM 0 HA LEU A 9 13.270 2.650 -10.489 1.00 33.02 H new ATOM 0 HB2 LEU A 9 11.026 1.871 -8.911 1.00 73.34 H new ATOM 0 HB3 LEU A 9 10.951 0.934 -10.390 1.00 73.34 H new ATOM 0 HG LEU A 9 13.214 1.022 -8.384 1.00 72.30 H new ATOM 0 HD11 LEU A 9 12.726 -1.384 -8.173 1.00 3.40 H new ATOM 0 HD12 LEU A 9 11.311 -0.385 -7.765 1.00 3.40 H new ATOM 0 HD13 LEU A 9 11.393 -1.211 -9.339 1.00 3.40 H new ATOM 0 HD21 LEU A 9 14.371 -0.600 -9.836 1.00 22.44 H new ATOM 0 HD22 LEU A 9 13.102 -0.396 -11.067 1.00 22.44 H new ATOM 0 HD23 LEU A 9 14.158 0.972 -10.642 1.00 22.44 H new ATOM 137 N TYR A 10 10.959 3.579 -12.412 1.00 22.31 N ATOM 138 CA TYR A 10 10.468 3.616 -13.785 1.00 55.32 C ATOM 139 C TYR A 10 10.814 4.944 -14.451 1.00 11.10 C ATOM 140 O TYR A 10 10.769 5.067 -15.676 1.00 52.53 O ATOM 141 CB TYR A 10 8.954 3.397 -13.813 1.00 43.31 C ATOM 142 CG TYR A 10 8.551 2.010 -14.260 1.00 12.41 C ATOM 143 CD1 TYR A 10 8.533 0.948 -13.365 1.00 30.34 C ATOM 144 CD2 TYR A 10 8.187 1.763 -15.578 1.00 64.43 C ATOM 145 CE1 TYR A 10 8.166 -0.321 -13.770 1.00 2.40 C ATOM 146 CE2 TYR A 10 7.817 0.497 -15.991 1.00 12.11 C ATOM 147 CZ TYR A 10 7.809 -0.541 -15.084 1.00 55.12 C ATOM 148 OH TYR A 10 7.441 -1.803 -15.490 1.00 62.03 O ATOM 0 H TYR A 10 10.653 4.361 -11.833 1.00 22.31 H new ATOM 0 HA TYR A 10 10.955 2.814 -14.340 1.00 55.32 H new ATOM 0 HB2 TYR A 10 8.550 3.580 -12.817 1.00 43.31 H new ATOM 0 HB3 TYR A 10 8.502 4.130 -14.480 1.00 43.31 H new ATOM 0 HD1 TYR A 10 8.811 1.117 -12.335 1.00 30.34 H new ATOM 0 HD2 TYR A 10 8.193 2.574 -16.292 1.00 64.43 H new ATOM 0 HE1 TYR A 10 8.159 -1.136 -13.062 1.00 2.40 H new ATOM 0 HE2 TYR A 10 7.536 0.322 -17.019 1.00 12.11 H new ATOM 0 HH TYR A 10 7.218 -1.788 -16.444 1.00 62.03 H new ATOM 158 N ARG A 11 11.161 5.935 -13.637 1.00 51.14 N ATOM 159 CA ARG A 11 11.514 7.254 -14.146 1.00 2.03 C ATOM 160 C ARG A 11 13.020 7.485 -14.058 1.00 11.24 C ATOM 161 O ARG A 11 13.585 8.119 -14.948 1.00 52.32 O ATOM 162 CB ARG A 11 10.775 8.341 -13.363 1.00 12.05 C ATOM 163 CG ARG A 11 9.882 9.214 -14.230 1.00 70.22 C ATOM 164 CD ARG A 11 10.631 10.429 -14.755 1.00 35.12 C ATOM 165 NE ARG A 11 10.837 11.436 -13.717 1.00 62.10 N ATOM 166 CZ ARG A 11 11.715 12.427 -13.819 1.00 1.24 C ATOM 167 NH1 ARG A 11 12.464 12.545 -14.907 1.00 31.00 N1+ ATOM 168 NH2 ARG A 11 11.845 13.304 -12.831 1.00 52.13 N ATOM 0 H ARG A 11 11.205 5.849 -12.622 1.00 51.14 H new ATOM 0 HA ARG A 11 11.216 7.303 -15.193 1.00 2.03 H new ATOM 0 HB2 ARG A 11 10.168 7.871 -12.589 1.00 12.05 H new ATOM 0 HB3 ARG A 11 11.505 8.972 -12.856 1.00 12.05 H new ATOM 0 HG2 ARG A 11 9.502 8.629 -15.068 1.00 70.22 H new ATOM 0 HG3 ARG A 11 9.018 9.540 -13.651 1.00 70.22 H new ATOM 0 HD2 ARG A 11 11.596 10.116 -15.153 1.00 35.12 H new ATOM 0 HD3 ARG A 11 10.073 10.869 -15.582 1.00 35.12 H new ATOM 0 HE ARG A 11 10.276 11.375 -12.867 1.00 62.10 H new ATOM 0 HH11 ARG A 11 12.367 11.873 -15.669 1.00 31.00 H new ATOM 0 HH12 ARG A 11 13.137 13.307 -14.982 1.00 31.00 H new ATOM 0 HH21 ARG A 11 11.270 13.217 -11.993 1.00 52.13 H new ATOM 0 HH22 ARG A 11 12.520 14.065 -12.910 1.00 52.13 H new ATOM 202 N ALA A 13 14.992 5.266 -14.215 1.00 63.10 N ATOM 203 CA ALA A 13 15.350 4.296 -15.243 1.00 71.44 C ATOM 204 C ALA A 13 15.202 4.895 -16.638 1.00 45.52 C ATOM 205 O ALA A 13 16.177 5.013 -17.381 1.00 13.03 O ATOM 206 CB ALA A 13 14.495 3.045 -15.110 1.00 52.42 C ATOM 0 HA ALA A 13 16.396 4.024 -15.102 1.00 71.44 H new ATOM 0 HB1 ALA A 13 14.774 2.330 -15.884 1.00 52.42 H new ATOM 0 HB2 ALA A 13 14.654 2.598 -14.129 1.00 52.42 H new ATOM 0 HB3 ALA A 13 13.443 3.309 -15.222 1.00 52.42 H new ATOM 212 N TYR A 14 13.977 5.270 -16.988 1.00 40.12 N ATOM 213 CA TYR A 14 13.700 5.854 -18.295 1.00 1.43 C ATOM 214 C TYR A 14 14.638 7.024 -18.579 1.00 5.12 C ATOM 215 O TYR A 14 14.923 7.341 -19.734 1.00 14.41 O ATOM 216 CB TYR A 14 12.246 6.322 -18.371 1.00 3.20 C ATOM 217 CG TYR A 14 11.433 5.605 -19.426 1.00 72.12 C ATOM 218 CD1 TYR A 14 11.741 5.736 -20.774 1.00 14.44 C ATOM 219 CD2 TYR A 14 10.358 4.799 -19.074 1.00 62.14 C ATOM 220 CE1 TYR A 14 11.001 5.084 -21.742 1.00 1.53 C ATOM 221 CE2 TYR A 14 9.614 4.142 -20.035 1.00 61.00 C ATOM 222 CZ TYR A 14 9.939 4.287 -21.367 1.00 12.13 C ATOM 223 OH TYR A 14 9.199 3.636 -22.327 1.00 1.44 O ATOM 0 H TYR A 14 13.160 5.180 -16.385 1.00 40.12 H new ATOM 0 HA TYR A 14 13.867 5.086 -19.050 1.00 1.43 H new ATOM 0 HB2 TYR A 14 11.775 6.175 -17.399 1.00 3.20 H new ATOM 0 HB3 TYR A 14 12.228 7.392 -18.576 1.00 3.20 H new ATOM 0 HD1 TYR A 14 12.573 6.358 -21.071 1.00 14.44 H new ATOM 0 HD2 TYR A 14 10.099 4.684 -18.032 1.00 62.14 H new ATOM 0 HE1 TYR A 14 11.253 5.198 -22.786 1.00 1.53 H new ATOM 0 HE2 TYR A 14 8.782 3.518 -19.744 1.00 61.00 H new ATOM 0 HH TYR A 14 8.489 3.116 -21.896 1.00 1.44 H new ATOM 233 N THR A 15 15.115 7.662 -17.515 1.00 35.31 N ATOM 234 CA THR A 15 16.020 8.797 -17.648 1.00 30.31 C ATOM 235 C THR A 15 17.449 8.333 -17.909 1.00 44.44 C ATOM 236 O THR A 15 18.211 9.004 -18.604 1.00 61.02 O ATOM 237 CB THR A 15 16.002 9.680 -16.386 1.00 14.15 C ATOM 238 OG1 THR A 15 14.711 10.278 -16.226 1.00 25.30 O ATOM 239 CG2 THR A 15 17.063 10.767 -16.471 1.00 35.54 C ATOM 0 H THR A 15 14.890 7.412 -16.552 1.00 35.31 H new ATOM 0 HA THR A 15 15.670 9.383 -18.498 1.00 30.31 H new ATOM 0 HB THR A 15 16.219 9.049 -15.524 1.00 14.15 H new ATOM 0 HG1 THR A 15 14.118 9.656 -15.755 1.00 25.30 H new ATOM 0 HG21 THR A 15 17.031 11.378 -15.569 1.00 35.54 H new ATOM 0 HG22 THR A 15 18.047 10.308 -16.564 1.00 35.54 H new ATOM 0 HG23 THR A 15 16.872 11.395 -17.341 1.00 35.54 H new ATOM 247 N MET A 16 17.805 7.183 -17.347 1.00 43.32 N ATOM 248 CA MET A 16 19.142 6.629 -17.521 1.00 2.21 C ATOM 249 C MET A 16 19.272 5.938 -18.875 1.00 60.51 C ATOM 250 O MET A 16 20.379 5.656 -19.336 1.00 22.22 O ATOM 251 CB MET A 16 19.458 5.640 -16.398 1.00 42.52 C ATOM 252 CG MET A 16 20.941 5.535 -16.080 1.00 40.33 C ATOM 253 SD MET A 16 21.468 6.721 -14.828 1.00 55.53 S ATOM 254 CE MET A 16 21.186 5.780 -13.330 1.00 52.21 C ATOM 0 H MET A 16 17.186 6.617 -16.767 1.00 43.32 H new ATOM 0 HA MET A 16 19.857 7.451 -17.482 1.00 2.21 H new ATOM 0 HB2 MET A 16 18.922 5.942 -15.498 1.00 42.52 H new ATOM 0 HB3 MET A 16 19.084 4.655 -16.677 1.00 42.52 H new ATOM 0 HG2 MET A 16 21.164 4.525 -15.735 1.00 40.33 H new ATOM 0 HG3 MET A 16 21.516 5.695 -16.992 1.00 40.33 H new ATOM 0 HE1 MET A 16 21.466 6.381 -12.465 1.00 52.21 H new ATOM 0 HE2 MET A 16 20.131 5.513 -13.261 1.00 52.21 H new ATOM 0 HE3 MET A 16 21.789 4.872 -13.352 1.00 52.21 H new ATOM 264 N VAL A 17 18.135 5.666 -19.508 1.00 42.42 N ATOM 265 CA VAL A 17 18.122 5.009 -20.809 1.00 40.45 C ATOM 266 C VAL A 17 18.375 6.008 -21.932 1.00 3.13 C ATOM 267 O VAL A 17 19.109 5.722 -22.879 1.00 4.12 O ATOM 268 CB VAL A 17 16.782 4.295 -21.064 1.00 33.43 C ATOM 269 CG1 VAL A 17 16.896 3.353 -22.252 1.00 2.35 C ATOM 270 CG2 VAL A 17 16.333 3.544 -19.819 1.00 51.33 C ATOM 0 H VAL A 17 17.211 5.891 -19.140 1.00 42.42 H new ATOM 0 HA VAL A 17 18.923 4.269 -20.798 1.00 40.45 H new ATOM 0 HB VAL A 17 16.029 5.047 -21.298 1.00 33.43 H new ATOM 0 HG11 VAL A 17 15.939 2.858 -22.417 1.00 2.35 H new ATOM 0 HG12 VAL A 17 17.169 3.921 -23.142 1.00 2.35 H new ATOM 0 HG13 VAL A 17 17.662 2.604 -22.051 1.00 2.35 H new ATOM 0 HG21 VAL A 17 15.384 3.045 -20.017 1.00 51.33 H new ATOM 0 HG22 VAL A 17 17.084 2.801 -19.551 1.00 51.33 H new ATOM 0 HG23 VAL A 17 16.208 4.247 -18.995 1.00 51.33 H new ATOM 280 N LEU A 18 17.764 7.182 -21.821 1.00 71.13 N ATOM 281 CA LEU A 18 17.923 8.226 -22.827 1.00 34.34 C ATOM 282 C LEU A 18 19.369 8.705 -22.891 1.00 3.44 C ATOM 283 O LEU A 18 19.884 9.019 -23.965 1.00 21.13 O ATOM 284 CB LEU A 18 16.996 9.404 -22.519 1.00 53.32 C ATOM 285 CG LEU A 18 15.561 9.046 -22.134 1.00 33.21 C ATOM 286 CD1 LEU A 18 15.075 9.934 -20.999 1.00 43.10 C ATOM 287 CD2 LEU A 18 14.639 9.166 -23.339 1.00 22.12 C ATOM 0 H LEU A 18 17.154 7.435 -21.044 1.00 71.13 H new ATOM 0 HA LEU A 18 17.656 7.806 -23.797 1.00 34.34 H new ATOM 0 HB2 LEU A 18 17.435 9.983 -21.707 1.00 53.32 H new ATOM 0 HB3 LEU A 18 16.965 10.054 -23.393 1.00 53.32 H new ATOM 0 HG LEU A 18 15.545 8.011 -21.791 1.00 33.21 H new ATOM 0 HD11 LEU A 18 14.051 9.664 -20.739 1.00 43.10 H new ATOM 0 HD12 LEU A 18 15.718 9.798 -20.130 1.00 43.10 H new ATOM 0 HD13 LEU A 18 15.106 10.977 -21.314 1.00 43.10 H new ATOM 0 HD21 LEU A 18 13.622 8.907 -23.046 1.00 22.12 H new ATOM 0 HD22 LEU A 18 14.660 10.190 -23.713 1.00 22.12 H new ATOM 0 HD23 LEU A 18 14.974 8.487 -24.123 1.00 22.12 H new ATOM 299 N HIS A 19 20.022 8.758 -21.734 1.00 65.10 N ATOM 300 CA HIS A 19 21.411 9.196 -21.658 1.00 14.04 C ATOM 301 C HIS A 19 22.362 8.035 -21.934 1.00 42.11 C ATOM 302 O HIS A 19 23.381 8.199 -22.605 1.00 73.04 O ATOM 303 CB HIS A 19 21.704 9.796 -20.283 1.00 72.13 C ATOM 304 CG HIS A 19 23.142 10.168 -20.087 1.00 73.04 C ATOM 305 ND1 HIS A 19 23.923 10.707 -21.087 1.00 61.42 N ATOM 306 CD2 HIS A 19 23.938 10.079 -18.996 1.00 34.51 C ATOM 307 CE1 HIS A 19 25.139 10.931 -20.621 1.00 73.05 C ATOM 308 NE2 HIS A 19 25.174 10.559 -19.354 1.00 43.34 N ATOM 0 H HIS A 19 19.611 8.503 -20.836 1.00 65.10 H new ATOM 0 HA HIS A 19 21.568 9.960 -22.420 1.00 14.04 H new ATOM 0 HB2 HIS A 19 21.085 10.682 -20.143 1.00 72.13 H new ATOM 0 HB3 HIS A 19 21.414 9.080 -19.514 1.00 72.13 H new ATOM 0 HD2 HIS A 19 23.654 9.701 -18.025 1.00 34.51 H new ATOM 0 HE1 HIS A 19 25.964 11.347 -21.181 1.00 73.05 H new ATOM 0 HE2 HIS A 19 25.987 10.619 -18.741 1.00 43.34 H new ATOM 316 N LYS A 20 22.024 6.862 -21.410 1.00 41.52 N ATOM 317 CA LYS A 20 22.847 5.673 -21.599 1.00 33.23 C ATOM 318 C LYS A 20 24.313 5.975 -21.310 1.00 32.52 C ATOM 319 O LYS A 20 25.013 5.171 -20.693 1.00 22.35 O ATOM 320 CB LYS A 20 22.695 5.145 -23.027 1.00 45.13 C ATOM 321 CG LYS A 20 23.041 3.673 -23.171 1.00 11.12 C ATOM 322 CD LYS A 20 22.235 2.815 -22.210 1.00 31.21 C ATOM 323 CE LYS A 20 20.759 3.181 -22.240 1.00 51.30 C ATOM 324 NZ LYS A 20 20.216 3.186 -23.627 1.00 52.12 N1+ ATOM 0 H LYS A 20 21.185 6.709 -20.851 1.00 41.52 H new ATOM 0 HA LYS A 20 22.507 4.910 -20.898 1.00 33.23 H new ATOM 0 HB2 LYS A 20 21.668 5.302 -23.356 1.00 45.13 H new ATOM 0 HB3 LYS A 20 23.335 5.727 -23.691 1.00 45.13 H new ATOM 0 HG2 LYS A 20 22.850 3.352 -24.195 1.00 11.12 H new ATOM 0 HG3 LYS A 20 24.105 3.528 -22.985 1.00 11.12 H new ATOM 0 HD2 LYS A 20 22.356 1.764 -22.471 1.00 31.21 H new ATOM 0 HD3 LYS A 20 22.621 2.939 -21.198 1.00 31.21 H new ATOM 0 HE2 LYS A 20 20.197 2.472 -21.633 1.00 51.30 H new ATOM 0 HE3 LYS A 20 20.620 4.165 -21.792 1.00 51.30 H new ATOM 0 HZ1 LYS A 20 19.947 4.155 -23.891 1.00 52.12 H new ATOM 0 HZ2 LYS A 20 20.941 2.836 -24.285 1.00 52.12 H new ATOM 0 HZ3 LYS A 20 19.380 2.570 -23.675 1.00 52.12 H new