USER MOD reduce.3.24.130724 H: found=0, std=0, add=108, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 109 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 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= -0.0983 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 203 N TYR A 14 16.234 10.265 5.874 1.00 1.34 N ATOM 204 CA TYR A 14 16.757 9.781 7.141 1.00 54.41 C ATOM 205 C TYR A 14 17.980 10.591 7.574 1.00 24.14 C ATOM 206 O TYR A 14 18.101 10.965 8.740 1.00 32.41 O ATOM 207 CB TYR A 14 17.179 8.332 6.896 1.00 25.42 C ATOM 208 CG TYR A 14 18.677 8.080 7.086 1.00 74.42 C ATOM 209 CD1 TYR A 14 19.261 8.289 8.319 1.00 70.05 C ATOM 210 CD2 TYR A 14 19.443 7.643 6.024 1.00 12.12 C ATOM 211 CE1 TYR A 14 20.670 8.052 8.497 1.00 61.20 C ATOM 212 CE2 TYR A 14 20.852 7.406 6.203 1.00 51.04 C ATOM 213 CZ TYR A 14 21.396 7.622 7.430 1.00 11.02 C ATOM 214 OH TYR A 14 22.727 7.398 7.599 1.00 52.12 O ATOM 0 HA TYR A 14 16.006 9.870 7.926 1.00 54.41 H new ATOM 0 HB2 TYR A 14 16.623 7.683 7.573 1.00 25.42 H new ATOM 0 HB3 TYR A 14 16.899 8.049 5.881 1.00 25.42 H new ATOM 0 HD1 TYR A 14 18.661 8.630 9.150 1.00 70.05 H new ATOM 0 HD2 TYR A 14 18.986 7.479 5.059 1.00 12.12 H new ATOM 0 HE1 TYR A 14 21.140 8.212 9.456 1.00 61.20 H new ATOM 0 HE2 TYR A 14 21.463 7.064 5.381 1.00 51.04 H new ATOM 0 HH TYR A 14 23.117 7.093 6.753 1.00 52.12 H new ATOM 224 N LYS A 15 18.858 10.838 6.613 1.00 73.22 N ATOM 225 CA LYS A 15 20.068 11.596 6.880 1.00 11.25 C ATOM 226 C LYS A 15 19.691 12.964 7.454 1.00 23.30 C ATOM 227 O LYS A 15 20.521 13.633 8.068 1.00 34.25 O ATOM 228 CB LYS A 15 20.940 11.674 5.626 1.00 53.54 C ATOM 229 CG LYS A 15 20.093 11.976 4.388 1.00 73.15 C ATOM 230 CD LYS A 15 20.703 13.116 3.570 1.00 41.01 C ATOM 231 CE LYS A 15 20.296 14.477 4.138 1.00 53.12 C ATOM 232 NZ LYS A 15 20.623 15.557 3.180 1.00 2.13 N ATOM 0 H LYS A 15 18.755 10.526 5.647 1.00 73.22 H new ATOM 0 HA LYS A 15 20.676 11.091 7.631 1.00 11.25 H new ATOM 0 HB2 LYS A 15 21.696 12.449 5.752 1.00 53.54 H new ATOM 0 HB3 LYS A 15 21.470 10.731 5.488 1.00 53.54 H new ATOM 0 HG2 LYS A 15 20.015 11.082 3.770 1.00 73.15 H new ATOM 0 HG3 LYS A 15 19.081 12.243 4.692 1.00 73.15 H new ATOM 0 HD2 LYS A 15 21.789 13.028 3.571 1.00 41.01 H new ATOM 0 HD3 LYS A 15 20.377 13.039 2.533 1.00 41.01 H new ATOM 0 HE2 LYS A 15 19.227 14.484 4.352 1.00 53.12 H new ATOM 0 HE3 LYS A 15 20.811 14.652 5.083 1.00 53.12 H new ATOM 0 HZ1 LYS A 15 20.340 16.474 3.581 1.00 2.13 H new ATOM 0 HZ2 LYS A 15 21.647 15.560 2.996 1.00 2.13 H new ATOM 0 HZ3 LYS A 15 20.112 15.397 2.288 1.00 2.13 H new ATOM 245 N SER A 16 18.440 13.338 7.233 1.00 51.21 N ATOM 246 CA SER A 16 17.943 14.614 7.720 1.00 22.11 C ATOM 247 C SER A 16 17.743 14.553 9.236 1.00 50.13 C ATOM 248 O SER A 16 18.225 15.419 9.964 1.00 21.15 O ATOM 249 CB SER A 16 16.634 14.996 7.027 1.00 42.43 C ATOM 250 OG SER A 16 15.540 15.041 7.939 1.00 42.22 O ATOM 0 H SER A 16 17.755 12.780 6.723 1.00 51.21 H new ATOM 0 HA SER A 16 18.682 15.380 7.488 1.00 22.11 H new ATOM 0 HB2 SER A 16 16.748 15.969 6.549 1.00 42.43 H new ATOM 0 HB3 SER A 16 16.418 14.276 6.237 1.00 42.43 H new ATOM 0 HG SER A 16 14.723 15.290 7.458 1.00 42.22 H new ATOM 256 N ALA A 17 17.031 13.522 9.665 1.00 32.25 N ATOM 257 CA ALA A 17 16.761 13.337 11.081 1.00 32.31 C ATOM 258 C ALA A 17 18.079 13.097 11.820 1.00 12.23 C ATOM 259 O ALA A 17 18.126 13.156 13.048 1.00 73.20 O ATOM 260 CB ALA A 17 15.771 12.185 11.266 1.00 61.32 C ATOM 0 H ALA A 17 16.633 12.806 9.057 1.00 32.25 H new ATOM 0 HA ALA A 17 16.304 14.231 11.504 1.00 32.31 H new ATOM 0 HB1 ALA A 17 15.569 12.046 12.328 1.00 61.32 H new ATOM 0 HB2 ALA A 17 14.841 12.417 10.747 1.00 61.32 H new ATOM 0 HB3 ALA A 17 16.197 11.270 10.855 1.00 61.32 H new ATOM 266 N VAL A 18 19.117 12.832 11.041 1.00 4.54 N ATOM 267 CA VAL A 18 20.433 12.584 11.607 1.00 73.13 C ATOM 268 C VAL A 18 21.068 13.915 12.013 1.00 22.14 C ATOM 269 O VAL A 18 21.854 13.969 12.958 1.00 31.22 O ATOM 270 CB VAL A 18 21.287 11.792 10.615 1.00 23.42 C ATOM 271 CG1 VAL A 18 22.778 12.020 10.872 1.00 62.21 C ATOM 272 CG2 VAL A 18 20.944 10.301 10.664 1.00 0.41 C ATOM 0 H VAL A 18 19.074 12.783 10.023 1.00 4.54 H new ATOM 0 HA VAL A 18 20.354 11.974 12.507 1.00 73.13 H new ATOM 0 HB VAL A 18 21.060 12.155 9.613 1.00 23.42 H new ATOM 0 HG11 VAL A 18 23.363 11.446 10.154 1.00 62.21 H new ATOM 0 HG12 VAL A 18 23.008 13.080 10.763 1.00 62.21 H new ATOM 0 HG13 VAL A 18 23.027 11.697 11.883 1.00 62.21 H new ATOM 0 HG21 VAL A 18 21.565 9.761 9.949 1.00 0.41 H new ATOM 0 HG22 VAL A 18 21.129 9.918 11.668 1.00 0.41 H new ATOM 0 HG23 VAL A 18 19.893 10.161 10.410 1.00 0.41 H new ATOM 282 N GLY A 19 20.704 14.956 11.280 1.00 42.43 N ATOM 283 CA GLY A 19 21.229 16.284 11.552 1.00 31.21 C ATOM 284 C GLY A 19 20.963 16.691 13.003 1.00 41.43 C ATOM 285 O GLY A 19 21.894 16.995 13.747 1.00 43.35 O ATOM 0 H GLY A 19 20.052 14.907 10.497 1.00 42.43 H new ATOM 0 HA2 GLY A 19 22.301 16.303 11.356 1.00 31.21 H new ATOM 0 HA3 GLY A 19 20.769 17.006 10.878 1.00 31.21 H new ATOM 289 N PRO A 20 19.654 16.685 13.371 1.00 71.51 N ATOM 290 CA PRO A 20 19.254 17.050 14.719 1.00 33.21 C ATOM 291 C PRO A 20 19.574 15.928 15.709 1.00 31.01 C ATOM 292 O PRO A 20 19.745 16.177 16.901 1.00 1.53 O ATOM 293 CB PRO A 20 17.767 17.349 14.621 1.00 73.33 C ATOM 294 CG PRO A 20 17.294 16.695 13.332 1.00 24.24 C ATOM 295 CD PRO A 20 18.524 16.330 12.517 1.00 41.12 C ATOM 0 HA PRO A 20 19.797 17.916 15.099 1.00 33.21 H new ATOM 0 HB2 PRO A 20 17.231 16.949 15.482 1.00 73.33 H new ATOM 0 HB3 PRO A 20 17.585 18.424 14.603 1.00 73.33 H new ATOM 0 HG2 PRO A 20 16.702 15.806 13.550 1.00 24.24 H new ATOM 0 HG3 PRO A 20 16.653 17.375 12.772 1.00 24.24 H new ATOM 0 HD2 PRO A 20 18.534 15.269 12.269 1.00 41.12 H new ATOM 0 HD3 PRO A 20 18.552 16.878 11.575 1.00 41.12 H new ATOM 303 N ALA A 21 19.645 14.716 15.178 1.00 3.22 N ATOM 304 CA ALA A 21 19.942 13.555 16.000 1.00 1.31 C ATOM 305 C ALA A 21 21.238 13.802 16.775 1.00 0.41 C ATOM 306 O ALA A 21 21.454 13.214 17.833 1.00 4.04 O ATOM 307 CB ALA A 21 20.020 12.310 15.115 1.00 24.43 C ATOM 0 H ALA A 21 19.502 14.513 14.189 1.00 3.22 H new ATOM 0 HA ALA A 21 19.149 13.388 16.729 1.00 1.31 H new ATOM 0 HB1 ALA A 21 20.243 11.439 15.731 1.00 24.43 H new ATOM 0 HB2 ALA A 21 19.066 12.162 14.610 1.00 24.43 H new ATOM 0 HB3 ALA A 21 20.807 12.440 14.373 1.00 24.43 H new ATOM 313 N ASP A 22 22.066 14.674 16.218 1.00 62.41 N ATOM 314 CA ASP A 22 23.335 15.006 16.843 1.00 30.34 C ATOM 315 C ASP A 22 23.078 15.859 18.087 1.00 54.43 C ATOM 316 O ASP A 22 23.820 15.778 19.064 1.00 13.13 O ATOM 317 CB ASP A 22 24.224 15.811 15.893 1.00 74.50 C ATOM 318 CG ASP A 22 25.710 15.452 15.939 1.00 44.40 C ATOM 319 OD1 ASP A 22 26.167 14.532 15.245 1.00 45.33 O ATOM 320 OD2 ASP A 22 26.420 16.173 16.740 1.00 21.42 O ATOM 0 H ASP A 22 21.883 15.161 15.341 1.00 62.41 H new ATOM 0 HA ASP A 22 23.837 14.074 17.102 1.00 30.34 H new ATOM 0 HB2 ASP A 22 23.863 15.670 14.874 1.00 74.50 H new ATOM 0 HB3 ASP A 22 24.114 16.870 16.126 1.00 74.50 H new ATOM 326 N TRP A 23 22.024 16.659 18.009 1.00 73.41 N ATOM 327 CA TRP A 23 21.659 17.526 19.116 1.00 42.52 C ATOM 328 C TRP A 23 21.081 16.653 20.231 1.00 72.01 C ATOM 329 O TRP A 23 21.517 16.735 21.378 1.00 12.21 O ATOM 330 CB TRP A 23 20.698 18.625 18.658 1.00 41.14 C ATOM 331 CG TRP A 23 19.221 18.239 18.753 1.00 73.12 C ATOM 332 CD1 TRP A 23 18.342 18.086 17.753 1.00 72.01 C ATOM 333 CD2 TRP A 23 18.481 17.961 19.960 1.00 12.24 C ATOM 334 NE1 TRP A 23 17.095 17.731 18.226 1.00 54.54 N ATOM 335 CE2 TRP A 23 17.182 17.653 19.611 1.00 51.13 C ATOM 336 CE3 TRP A 23 18.895 17.970 21.304 1.00 64.22 C ATOM 337 CZ2 TRP A 23 16.192 17.331 20.547 1.00 71.24 C ATOM 338 CZ3 TRP A 23 17.894 17.646 22.227 1.00 20.40 C ATOM 339 CH2 TRP A 23 16.582 17.333 21.891 1.00 11.31 C ATOM 0 H TRP A 23 21.411 16.725 17.196 1.00 73.41 H new ATOM 0 HA TRP A 23 22.535 18.047 19.502 1.00 42.52 H new ATOM 0 HB2 TRP A 23 20.869 19.517 19.260 1.00 41.14 H new ATOM 0 HB3 TRP A 23 20.929 18.888 17.626 1.00 41.14 H new ATOM 0 HD1 TRP A 23 18.580 18.223 16.708 1.00 72.01 H new ATOM 0 HE1 TRP A 23 16.263 17.558 17.663 1.00 54.54 H new ATOM 0 HE3 TRP A 23 19.906 18.208 21.601 1.00 64.22 H new ATOM 0 HZ2 TRP A 23 15.182 17.094 20.248 1.00 71.24 H new ATOM 0 HZ3 TRP A 23 18.160 17.639 23.274 1.00 20.40 H new ATOM 0 HH2 TRP A 23 15.867 17.092 22.664 1.00 11.31 H new ATOM 350 N VAL A 24 20.108 15.836 19.855 1.00 52.34 N ATOM 351 CA VAL A 24 19.465 14.948 20.809 1.00 41.45 C ATOM 352 C VAL A 24 20.525 14.065 21.470 1.00 74.30 C ATOM 353 O VAL A 24 20.606 13.999 22.696 1.00 71.34 O ATOM 354 CB VAL A 24 18.364 14.144 20.115 1.00 72.11 C ATOM 355 CG1 VAL A 24 18.742 12.664 20.022 1.00 53.32 C ATOM 356 CG2 VAL A 24 17.022 14.324 20.828 1.00 60.52 C ATOM 0 H VAL A 24 19.749 15.770 18.902 1.00 52.34 H new ATOM 0 HA VAL A 24 18.980 15.521 21.599 1.00 41.45 H new ATOM 0 HB VAL A 24 18.258 14.527 19.100 1.00 72.11 H new ATOM 0 HG11 VAL A 24 17.943 12.115 19.525 1.00 53.32 H new ATOM 0 HG12 VAL A 24 19.664 12.559 19.451 1.00 53.32 H new ATOM 0 HG13 VAL A 24 18.889 12.262 21.025 1.00 53.32 H new ATOM 0 HG21 VAL A 24 16.256 13.742 20.315 1.00 60.52 H new ATOM 0 HG22 VAL A 24 17.109 13.980 21.859 1.00 60.52 H new ATOM 0 HG23 VAL A 24 16.744 15.378 20.819 1.00 60.52 H new ATOM 366 N ILE A 25 21.310 13.408 20.629 1.00 31.53 N ATOM 367 CA ILE A 25 22.361 12.531 21.117 1.00 31.31 C ATOM 368 C ILE A 25 23.347 13.343 21.959 1.00 32.12 C ATOM 369 O ILE A 25 23.896 12.838 22.937 1.00 1.13 O ATOM 370 CB ILE A 25 23.016 11.782 19.955 1.00 61.30 C ATOM 371 CG1 ILE A 25 23.415 10.364 20.371 1.00 11.44 C ATOM 372 CG2 ILE A 25 24.202 12.569 19.394 1.00 11.41 C ATOM 373 CD1 ILE A 25 22.271 9.378 20.126 1.00 40.54 C ATOM 0 H ILE A 25 21.239 13.465 19.613 1.00 31.53 H new ATOM 0 HA ILE A 25 21.944 11.762 21.767 1.00 31.31 H new ATOM 0 HB ILE A 25 22.283 11.688 19.154 1.00 61.30 H new ATOM 0 HG12 ILE A 25 24.296 10.051 19.810 1.00 11.44 H new ATOM 0 HG13 ILE A 25 23.689 10.354 21.426 1.00 11.44 H new ATOM 0 HG21 ILE A 25 24.649 12.014 18.569 1.00 11.41 H new ATOM 0 HG22 ILE A 25 23.858 13.539 19.035 1.00 11.41 H new ATOM 0 HG23 ILE A 25 24.945 12.715 20.178 1.00 11.41 H new ATOM 0 HD11 ILE A 25 22.581 8.378 20.430 1.00 40.54 H new ATOM 0 HD12 ILE A 25 21.400 9.680 20.707 1.00 40.54 H new ATOM 0 HD13 ILE A 25 22.016 9.372 19.066 1.00 40.54 H new ATOM 385 N SER A 26 23.541 14.587 21.549 1.00 42.44 N ATOM 386 CA SER A 26 24.451 15.474 22.253 1.00 44.40 C ATOM 387 C SER A 26 23.910 15.776 23.652 1.00 23.31 C ATOM 388 O SER A 26 24.658 15.755 24.628 1.00 1.15 O ATOM 389 CB SER A 26 24.665 16.774 21.475 1.00 5.54 C ATOM 390 OG SER A 26 25.193 17.810 22.301 1.00 72.42 O ATOM 0 H SER A 26 23.083 15.002 20.738 1.00 42.44 H new ATOM 0 HA SER A 26 25.415 14.973 22.343 1.00 44.40 H new ATOM 0 HB2 SER A 26 25.345 16.591 20.643 1.00 5.54 H new ATOM 0 HB3 SER A 26 23.718 17.100 21.046 1.00 5.54 H new ATOM 0 HG SER A 26 25.317 18.623 21.767 1.00 72.42 H new ATOM 396 N ALA A 27 22.615 16.049 23.705 1.00 71.44 N ATOM 397 CA ALA A 27 21.965 16.354 24.968 1.00 70.31 C ATOM 398 C ALA A 27 21.883 15.082 25.814 1.00 33.14 C ATOM 399 O ALA A 27 21.903 15.147 27.043 1.00 64.05 O ATOM 400 CB ALA A 27 20.589 16.965 24.699 1.00 14.53 C ATOM 0 H ALA A 27 21.998 16.065 22.893 1.00 71.44 H new ATOM 0 HA ALA A 27 22.543 17.087 25.530 1.00 70.31 H new ATOM 0 HB1 ALA A 27 20.101 17.194 25.646 1.00 14.53 H new ATOM 0 HB2 ALA A 27 20.705 17.881 24.120 1.00 14.53 H new ATOM 0 HB3 ALA A 27 19.979 16.256 24.139 1.00 14.53 H new ATOM 406 N VAL A 28 21.791 13.955 25.124 1.00 20.20 N ATOM 407 CA VAL A 28 21.706 12.670 25.797 1.00 35.20 C ATOM 408 C VAL A 28 22.984 12.435 26.603 1.00 5.13 C ATOM 409 O VAL A 28 22.925 12.125 27.792 1.00 20.11 O ATOM 410 CB VAL A 28 21.430 11.563 24.778 1.00 73.43 C ATOM 411 CG1 VAL A 28 21.448 10.186 25.445 1.00 24.01 C ATOM 412 CG2 VAL A 28 20.104 11.803 24.053 1.00 60.33 C ATOM 0 H VAL A 28 21.773 13.905 24.105 1.00 20.20 H new ATOM 0 HA VAL A 28 20.873 12.662 26.500 1.00 35.20 H new ATOM 0 HB VAL A 28 22.227 11.586 24.035 1.00 73.43 H new ATOM 0 HG11 VAL A 28 21.249 9.417 24.698 1.00 24.01 H new ATOM 0 HG12 VAL A 28 22.426 10.012 25.893 1.00 24.01 H new ATOM 0 HG13 VAL A 28 20.682 10.147 26.219 1.00 24.01 H new ATOM 0 HG21 VAL A 28 19.932 11.002 23.334 1.00 60.33 H new ATOM 0 HG22 VAL A 28 19.291 11.821 24.778 1.00 60.33 H new ATOM 0 HG23 VAL A 28 20.143 12.758 23.529 1.00 60.33 H new