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 84:sc= 1.08 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=-0.019) USER MOD Single : A 20 LYS NZ :NH3+ -115:sc= -0.341 (180deg=-0.476) USER MOD ----------------------------------------------------------------- ATOM 118 N LEU A 9 12.181 3.424 -9.922 1.00 41.22 N ATOM 119 CA LEU A 9 12.638 2.217 -10.602 1.00 33.02 C ATOM 120 C LEU A 9 12.159 2.193 -12.050 1.00 64.03 C ATOM 121 O LEU A 9 12.525 1.305 -12.821 1.00 4.54 O ATOM 122 CB LEU A 9 12.137 0.972 -9.867 1.00 73.34 C ATOM 123 CG LEU A 9 12.650 -0.369 -10.391 1.00 72.30 C ATOM 124 CD1 LEU A 9 14.171 -0.405 -10.369 1.00 3.40 C ATOM 125 CD2 LEU A 9 12.076 -1.517 -9.573 1.00 22.44 C ATOM 0 HA LEU A 9 13.728 2.219 -10.599 1.00 33.02 H new ATOM 0 HB2 LEU A 9 12.414 1.059 -8.816 1.00 73.34 H new ATOM 0 HB3 LEU A 9 11.048 0.963 -9.910 1.00 73.34 H new ATOM 0 HG LEU A 9 12.319 -0.484 -11.423 1.00 72.30 H new ATOM 0 HD11 LEU A 9 14.518 -1.367 -10.746 1.00 3.40 H new ATOM 0 HD12 LEU A 9 14.563 0.394 -10.999 1.00 3.40 H new ATOM 0 HD13 LEU A 9 14.523 -0.267 -9.347 1.00 3.40 H new ATOM 0 HD21 LEU A 9 12.452 -2.464 -9.961 1.00 22.44 H new ATOM 0 HD22 LEU A 9 12.376 -1.407 -8.531 1.00 22.44 H new ATOM 0 HD23 LEU A 9 10.988 -1.504 -9.641 1.00 22.44 H new ATOM 137 N TYR A 10 11.342 3.174 -12.414 1.00 22.31 N ATOM 138 CA TYR A 10 10.813 3.266 -13.769 1.00 55.32 C ATOM 139 C TYR A 10 11.102 4.636 -14.376 1.00 11.10 C ATOM 140 O TYR A 10 11.026 4.817 -15.591 1.00 52.53 O ATOM 141 CB TYR A 10 9.306 3.004 -13.770 1.00 43.31 C ATOM 142 CG TYR A 10 8.751 2.661 -15.134 1.00 12.41 C ATOM 143 CD1 TYR A 10 8.917 1.392 -15.675 1.00 30.34 C ATOM 144 CD2 TYR A 10 8.061 3.607 -15.883 1.00 64.43 C ATOM 145 CE1 TYR A 10 8.412 1.075 -16.921 1.00 2.40 C ATOM 146 CE2 TYR A 10 7.552 3.298 -17.129 1.00 12.11 C ATOM 147 CZ TYR A 10 7.731 2.031 -17.644 1.00 55.12 C ATOM 148 OH TYR A 10 7.226 1.719 -18.886 1.00 62.03 O ATOM 0 H TYR A 10 11.031 3.918 -11.789 1.00 22.31 H new ATOM 0 HA TYR A 10 11.308 2.508 -14.376 1.00 55.32 H new ATOM 0 HB2 TYR A 10 9.087 2.187 -13.082 1.00 43.31 H new ATOM 0 HB3 TYR A 10 8.792 3.887 -13.390 1.00 43.31 H new ATOM 0 HD1 TYR A 10 9.450 0.640 -15.112 1.00 30.34 H new ATOM 0 HD2 TYR A 10 7.921 4.601 -15.484 1.00 64.43 H new ATOM 0 HE1 TYR A 10 8.550 0.084 -17.327 1.00 2.40 H new ATOM 0 HE2 TYR A 10 7.017 4.044 -17.697 1.00 12.11 H new ATOM 0 HH TYR A 10 6.773 2.503 -19.261 1.00 62.03 H new ATOM 158 N ARG A 11 11.435 5.596 -13.520 1.00 51.14 N ATOM 159 CA ARG A 11 11.735 6.950 -13.969 1.00 2.03 C ATOM 160 C ARG A 11 13.235 7.225 -13.901 1.00 11.24 C ATOM 161 O ARG A 11 13.759 7.922 -14.768 1.00 52.32 O ATOM 162 CB ARG A 11 10.979 7.972 -13.119 1.00 12.05 C ATOM 163 CG ARG A 11 10.346 9.091 -13.931 1.00 70.22 C ATOM 164 CD ARG A 11 9.158 8.590 -14.737 1.00 35.12 C ATOM 165 NE ARG A 11 8.086 9.580 -14.804 1.00 62.10 N ATOM 166 CZ ARG A 11 8.087 10.609 -15.644 1.00 1.24 C ATOM 167 NH1 ARG A 11 9.098 10.781 -16.485 1.00 31.00 N1+ ATOM 168 NH2 ARG A 11 7.076 11.467 -15.645 1.00 52.13 N ATOM 0 H ARG A 11 11.504 5.461 -12.511 1.00 51.14 H new ATOM 0 HA ARG A 11 11.413 7.042 -15.006 1.00 2.03 H new ATOM 0 HB2 ARG A 11 10.200 7.458 -12.555 1.00 12.05 H new ATOM 0 HB3 ARG A 11 11.665 8.406 -12.392 1.00 12.05 H new ATOM 0 HG2 ARG A 11 10.023 9.889 -13.263 1.00 70.22 H new ATOM 0 HG3 ARG A 11 11.089 9.519 -14.604 1.00 70.22 H new ATOM 0 HD2 ARG A 11 9.484 8.340 -15.747 1.00 35.12 H new ATOM 0 HD3 ARG A 11 8.777 7.672 -14.289 1.00 35.12 H new ATOM 0 HE ARG A 11 7.293 9.475 -14.171 1.00 62.10 H new ATOM 0 HH11 ARG A 11 9.877 10.122 -16.488 1.00 31.00 H new ATOM 0 HH12 ARG A 11 9.097 11.572 -17.129 1.00 31.00 H new ATOM 0 HH21 ARG A 11 6.296 11.337 -15.000 1.00 52.13 H new ATOM 0 HH22 ARG A 11 7.078 12.257 -16.291 1.00 52.13 H new ATOM 202 N ALA A 13 15.264 5.081 -14.212 1.00 63.10 N ATOM 203 CA ALA A 13 15.628 4.173 -15.292 1.00 71.44 C ATOM 204 C ALA A 13 15.430 4.830 -16.653 1.00 45.52 C ATOM 205 O ALA A 13 16.385 5.018 -17.408 1.00 13.03 O ATOM 206 CB ALA A 13 14.814 2.890 -15.200 1.00 52.42 C ATOM 0 HA ALA A 13 16.685 3.929 -15.186 1.00 71.44 H new ATOM 0 HB1 ALA A 13 15.096 2.221 -16.013 1.00 52.42 H new ATOM 0 HB2 ALA A 13 15.009 2.403 -14.245 1.00 52.42 H new ATOM 0 HB3 ALA A 13 13.753 3.126 -15.276 1.00 52.42 H new ATOM 212 N TYR A 14 14.186 5.177 -16.962 1.00 40.12 N ATOM 213 CA TYR A 14 13.862 5.812 -18.235 1.00 1.43 C ATOM 214 C TYR A 14 14.760 7.019 -18.485 1.00 5.12 C ATOM 215 O TYR A 14 15.027 7.384 -19.631 1.00 14.41 O ATOM 216 CB TYR A 14 12.394 6.240 -18.256 1.00 3.20 C ATOM 217 CG TYR A 14 11.576 5.545 -19.322 1.00 72.12 C ATOM 218 CD1 TYR A 14 11.541 4.159 -19.404 1.00 62.14 C ATOM 219 CD2 TYR A 14 10.838 6.276 -20.245 1.00 14.44 C ATOM 220 CE1 TYR A 14 10.796 3.520 -20.376 1.00 61.00 C ATOM 221 CE2 TYR A 14 10.089 5.645 -21.219 1.00 1.53 C ATOM 222 CZ TYR A 14 10.071 4.267 -21.281 1.00 12.13 C ATOM 223 OH TYR A 14 9.326 3.635 -22.250 1.00 1.44 O ATOM 0 H TYR A 14 13.385 5.029 -16.349 1.00 40.12 H new ATOM 0 HA TYR A 14 14.032 5.085 -19.029 1.00 1.43 H new ATOM 0 HB2 TYR A 14 11.951 6.038 -17.281 1.00 3.20 H new ATOM 0 HB3 TYR A 14 12.340 7.317 -18.413 1.00 3.20 H new ATOM 0 HD1 TYR A 14 12.106 3.571 -18.696 1.00 62.14 H new ATOM 0 HD2 TYR A 14 10.850 7.355 -20.200 1.00 14.44 H new ATOM 0 HE1 TYR A 14 10.781 2.441 -20.427 1.00 61.00 H new ATOM 0 HE2 TYR A 14 9.520 6.228 -21.929 1.00 1.53 H new ATOM 0 HH TYR A 14 8.875 4.305 -22.805 1.00 1.44 H new ATOM 233 N THR A 15 15.225 7.638 -17.404 1.00 35.31 N ATOM 234 CA THR A 15 16.092 8.805 -17.504 1.00 30.31 C ATOM 235 C THR A 15 17.528 8.398 -17.814 1.00 44.44 C ATOM 236 O THR A 15 18.252 9.118 -18.500 1.00 61.02 O ATOM 237 CB THR A 15 16.074 9.631 -16.204 1.00 14.15 C ATOM 238 OG1 THR A 15 14.769 10.179 -15.990 1.00 25.30 O ATOM 239 CG2 THR A 15 17.099 10.754 -16.263 1.00 35.54 C ATOM 0 H THR A 15 15.015 7.350 -16.448 1.00 35.31 H new ATOM 0 HA THR A 15 15.706 9.416 -18.320 1.00 30.31 H new ATOM 0 HB THR A 15 16.330 8.970 -15.376 1.00 14.15 H new ATOM 0 HG1 THR A 15 14.204 9.514 -15.544 1.00 25.30 H new ATOM 0 HG21 THR A 15 17.068 11.324 -15.334 1.00 35.54 H new ATOM 0 HG22 THR A 15 18.095 10.331 -16.396 1.00 35.54 H new ATOM 0 HG23 THR A 15 16.869 11.413 -17.101 1.00 35.54 H new ATOM 247 N MET A 16 17.932 7.238 -17.307 1.00 43.32 N ATOM 248 CA MET A 16 19.282 6.735 -17.532 1.00 2.21 C ATOM 249 C MET A 16 19.403 6.106 -18.917 1.00 60.51 C ATOM 250 O MET A 16 20.507 5.875 -19.410 1.00 22.22 O ATOM 251 CB MET A 16 19.653 5.709 -16.459 1.00 42.52 C ATOM 252 CG MET A 16 21.152 5.559 -16.254 1.00 40.33 C ATOM 253 SD MET A 16 21.690 6.118 -14.627 1.00 55.53 S ATOM 254 CE MET A 16 22.519 7.648 -15.052 1.00 52.21 C ATOM 0 H MET A 16 17.344 6.629 -16.738 1.00 43.32 H new ATOM 0 HA MET A 16 19.972 7.577 -17.472 1.00 2.21 H new ATOM 0 HB2 MET A 16 19.193 6.000 -15.515 1.00 42.52 H new ATOM 0 HB3 MET A 16 19.233 4.741 -16.733 1.00 42.52 H new ATOM 0 HG2 MET A 16 21.430 4.513 -16.385 1.00 40.33 H new ATOM 0 HG3 MET A 16 21.678 6.127 -17.021 1.00 40.33 H new ATOM 0 HE1 MET A 16 22.908 8.114 -14.147 1.00 52.21 H new ATOM 0 HE2 MET A 16 23.342 7.438 -15.735 1.00 52.21 H new ATOM 0 HE3 MET A 16 21.812 8.324 -15.533 1.00 52.21 H new ATOM 264 N VAL A 17 18.261 5.831 -19.539 1.00 42.42 N ATOM 265 CA VAL A 17 18.240 5.229 -20.867 1.00 40.45 C ATOM 266 C VAL A 17 18.439 6.283 -21.951 1.00 3.13 C ATOM 267 O VAL A 17 19.156 6.059 -22.927 1.00 4.12 O ATOM 268 CB VAL A 17 16.916 4.486 -21.126 1.00 33.43 C ATOM 269 CG1 VAL A 17 17.029 3.607 -22.362 1.00 2.35 C ATOM 270 CG2 VAL A 17 16.523 3.661 -19.909 1.00 51.33 C ATOM 0 H VAL A 17 17.339 6.015 -19.145 1.00 42.42 H new ATOM 0 HA VAL A 17 19.062 4.514 -20.903 1.00 40.45 H new ATOM 0 HB VAL A 17 16.134 5.224 -21.306 1.00 33.43 H new ATOM 0 HG11 VAL A 17 16.084 3.090 -22.529 1.00 2.35 H new ATOM 0 HG12 VAL A 17 17.262 4.226 -23.229 1.00 2.35 H new ATOM 0 HG13 VAL A 17 17.822 2.874 -22.216 1.00 2.35 H new ATOM 0 HG21 VAL A 17 15.585 3.142 -20.108 1.00 51.33 H new ATOM 0 HG22 VAL A 17 17.304 2.931 -19.697 1.00 51.33 H new ATOM 0 HG23 VAL A 17 16.398 4.318 -19.049 1.00 51.33 H new ATOM 280 N LEU A 18 17.799 7.434 -21.773 1.00 71.13 N ATOM 281 CA LEU A 18 17.905 8.524 -22.736 1.00 34.34 C ATOM 282 C LEU A 18 19.332 9.060 -22.797 1.00 3.44 C ATOM 283 O LEU A 18 19.816 9.447 -23.861 1.00 21.13 O ATOM 284 CB LEU A 18 16.940 9.653 -22.367 1.00 53.32 C ATOM 285 CG LEU A 18 15.528 9.224 -21.965 1.00 33.21 C ATOM 286 CD1 LEU A 18 15.043 10.036 -20.775 1.00 43.10 C ATOM 287 CD2 LEU A 18 14.572 9.370 -23.139 1.00 22.12 C ATOM 0 H LEU A 18 17.202 7.636 -20.971 1.00 71.13 H new ATOM 0 HA LEU A 18 17.640 8.134 -23.719 1.00 34.34 H new ATOM 0 HB2 LEU A 18 17.374 10.221 -21.544 1.00 53.32 H new ATOM 0 HB3 LEU A 18 16.864 10.331 -23.217 1.00 53.32 H new ATOM 0 HG LEU A 18 15.556 8.174 -21.675 1.00 33.21 H new ATOM 0 HD11 LEU A 18 14.037 9.717 -20.503 1.00 43.10 H new ATOM 0 HD12 LEU A 18 15.714 9.880 -19.930 1.00 43.10 H new ATOM 0 HD13 LEU A 18 15.030 11.094 -21.037 1.00 43.10 H new ATOM 0 HD21 LEU A 18 13.572 9.060 -22.835 1.00 22.12 H new ATOM 0 HD22 LEU A 18 14.547 10.411 -23.461 1.00 22.12 H new ATOM 0 HD23 LEU A 18 14.911 8.743 -23.964 1.00 22.12 H new ATOM 299 N HIS A 19 20.002 9.077 -21.649 1.00 65.10 N ATOM 300 CA HIS A 19 21.375 9.563 -21.572 1.00 14.04 C ATOM 301 C HIS A 19 22.363 8.455 -21.924 1.00 42.11 C ATOM 302 O HIS A 19 23.331 8.679 -22.650 1.00 73.04 O ATOM 303 CB HIS A 19 21.671 10.101 -20.172 1.00 72.13 C ATOM 304 CG HIS A 19 23.075 10.593 -20.004 1.00 73.04 C ATOM 305 ND1 HIS A 19 23.739 11.318 -20.971 1.00 61.42 N ATOM 306 CD2 HIS A 19 23.941 10.463 -18.972 1.00 34.51 C ATOM 307 CE1 HIS A 19 24.954 11.610 -20.542 1.00 73.05 C ATOM 308 NE2 HIS A 19 25.102 11.103 -19.331 1.00 43.34 N ATOM 0 H HIS A 19 19.616 8.760 -20.760 1.00 65.10 H new ATOM 0 HA HIS A 19 21.489 10.371 -22.294 1.00 14.04 H new ATOM 0 HB2 HIS A 19 20.981 10.915 -19.951 1.00 72.13 H new ATOM 0 HB3 HIS A 19 21.481 9.315 -19.442 1.00 72.13 H new ATOM 0 HD2 HIS A 19 23.754 9.951 -18.040 1.00 34.51 H new ATOM 0 HE1 HIS A 19 25.700 12.168 -21.088 1.00 73.05 H new ATOM 0 HE2 HIS A 19 25.942 11.175 -18.756 1.00 43.34 H new ATOM 316 N LYS A 20 22.113 7.258 -21.403 1.00 41.52 N ATOM 317 CA LYS A 20 22.979 6.114 -21.661 1.00 33.23 C ATOM 318 C LYS A 20 24.444 6.481 -21.443 1.00 32.52 C ATOM 319 O LYS A 20 25.327 5.996 -22.151 1.00 22.35 O ATOM 320 CB LYS A 20 22.776 5.607 -23.090 1.00 45.13 C ATOM 321 CG LYS A 20 23.095 4.132 -23.264 1.00 11.12 C ATOM 322 CD LYS A 20 21.846 3.275 -23.152 1.00 31.21 C ATOM 323 CE LYS A 20 21.202 3.404 -21.780 1.00 51.30 C ATOM 324 NZ LYS A 20 22.075 2.859 -20.704 1.00 52.12 N1+ ATOM 0 H LYS A 20 21.317 7.055 -20.799 1.00 41.52 H new ATOM 0 HA LYS A 20 22.713 5.323 -20.960 1.00 33.23 H new ATOM 0 HB2 LYS A 20 21.742 5.784 -23.386 1.00 45.13 H new ATOM 0 HB3 LYS A 20 23.404 6.188 -23.765 1.00 45.13 H new ATOM 0 HG2 LYS A 20 23.561 3.972 -24.236 1.00 11.12 H new ATOM 0 HG3 LYS A 20 23.818 3.824 -22.509 1.00 11.12 H new ATOM 0 HD2 LYS A 20 21.131 3.570 -23.920 1.00 31.21 H new ATOM 0 HD3 LYS A 20 22.101 2.232 -23.338 1.00 31.21 H new ATOM 0 HE2 LYS A 20 20.987 4.453 -21.577 1.00 51.30 H new ATOM 0 HE3 LYS A 20 20.248 2.877 -21.776 1.00 51.30 H new ATOM 0 HZ1 LYS A 20 21.617 2.031 -20.271 1.00 52.12 H new ATOM 0 HZ2 LYS A 20 22.990 2.576 -21.109 1.00 52.12 H new ATOM 0 HZ3 LYS A 20 22.228 3.588 -19.979 1.00 52.12 H new