USER MOD reduce.3.24.130724 H: found=0, std=0, add=96, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 96 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 Set 1.1: A 16 LYS NZ :NH3+ 171:sc= 0.36 (180deg=-0.0291) USER MOD Set 1.2: A 17 THR OG1 : rot -155:sc= 0.864 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 87:sc= 1.03 USER MOD ----------------------------------------------------------------- ATOM 194 N PRO A 13 -6.949 6.111 3.218 1.00 0.31 N ATOM 195 CA PRO A 13 -7.547 6.119 1.853 1.00 0.30 C ATOM 196 C PRO A 13 -6.479 6.004 0.740 1.00 0.29 C ATOM 197 O PRO A 13 -6.684 6.476 -0.360 1.00 0.34 O ATOM 198 CB PRO A 13 -8.234 7.479 1.782 1.00 0.30 C ATOM 199 CG PRO A 13 -7.495 8.356 2.746 1.00 0.32 C ATOM 200 CD PRO A 13 -6.798 7.469 3.749 1.00 0.30 C ATOM 0 HA PRO A 13 -8.216 5.272 1.697 1.00 0.30 H new ATOM 0 HB2 PRO A 13 -8.193 7.886 0.772 1.00 0.30 H new ATOM 0 HB3 PRO A 13 -9.287 7.400 2.052 1.00 0.30 H new ATOM 0 HG2 PRO A 13 -6.770 8.976 2.218 1.00 0.32 H new ATOM 0 HG3 PRO A 13 -8.185 9.032 3.251 1.00 0.32 H new ATOM 0 HD2 PRO A 13 -5.747 7.739 3.852 1.00 0.30 H new ATOM 0 HD3 PRO A 13 -7.249 7.560 4.737 1.00 0.30 H new ATOM 208 N LEU A 14 -5.346 5.397 1.005 1.00 0.31 N ATOM 209 CA LEU A 14 -4.286 5.295 -0.053 1.00 0.32 C ATOM 210 C LEU A 14 -3.313 4.148 0.245 1.00 0.35 C ATOM 211 O LEU A 14 -3.157 3.231 -0.539 1.00 0.39 O ATOM 212 CB LEU A 14 -3.554 6.637 0.038 1.00 0.33 C ATOM 213 CG LEU A 14 -3.059 7.098 -1.330 1.00 0.37 C ATOM 214 CD1 LEU A 14 -2.023 6.111 -1.872 1.00 0.49 C ATOM 215 CD2 LEU A 14 -4.235 7.194 -2.304 1.00 0.43 C ATOM 0 H LEU A 14 -5.109 4.970 1.901 1.00 0.31 H new ATOM 0 HA LEU A 14 -4.704 5.093 -1.039 1.00 0.32 H new ATOM 0 HB2 LEU A 14 -4.222 7.389 0.457 1.00 0.33 H new ATOM 0 HB3 LEU A 14 -2.709 6.546 0.720 1.00 0.33 H new ATOM 0 HG LEU A 14 -2.597 8.080 -1.225 1.00 0.37 H new ATOM 0 HD11 LEU A 14 -1.675 6.448 -2.849 1.00 0.49 H new ATOM 0 HD12 LEU A 14 -1.178 6.056 -1.185 1.00 0.49 H new ATOM 0 HD13 LEU A 14 -2.476 5.124 -1.969 1.00 0.49 H new ATOM 0 HD21 LEU A 14 -3.874 7.524 -3.278 1.00 0.43 H new ATOM 0 HD22 LEU A 14 -4.706 6.216 -2.403 1.00 0.43 H new ATOM 0 HD23 LEU A 14 -4.964 7.911 -1.925 1.00 0.43 H new ATOM 227 N PHE A 15 -2.651 4.202 1.371 1.00 0.36 N ATOM 228 CA PHE A 15 -1.669 3.125 1.721 1.00 0.39 C ATOM 229 C PHE A 15 -2.350 1.766 1.807 1.00 0.37 C ATOM 230 O PHE A 15 -1.870 0.805 1.255 1.00 0.37 O ATOM 231 CB PHE A 15 -1.127 3.502 3.083 1.00 0.43 C ATOM 232 CG PHE A 15 0.286 4.017 2.951 1.00 0.56 C ATOM 233 CD1 PHE A 15 0.528 5.243 2.323 1.00 0.66 C ATOM 234 CD2 PHE A 15 1.353 3.266 3.455 1.00 0.82 C ATOM 235 CE1 PHE A 15 1.838 5.720 2.199 1.00 0.82 C ATOM 236 CE2 PHE A 15 2.664 3.743 3.332 1.00 0.98 C ATOM 237 CZ PHE A 15 2.907 4.970 2.704 1.00 0.92 C ATOM 0 H PHE A 15 -2.746 4.943 2.065 1.00 0.36 H new ATOM 0 HA PHE A 15 -0.889 3.046 0.964 1.00 0.39 H new ATOM 0 HB2 PHE A 15 -1.760 4.264 3.537 1.00 0.43 H new ATOM 0 HB3 PHE A 15 -1.147 2.636 3.744 1.00 0.43 H new ATOM 0 HD1 PHE A 15 -0.296 5.822 1.934 1.00 0.66 H new ATOM 0 HD2 PHE A 15 1.166 2.319 3.939 1.00 0.82 H new ATOM 0 HE1 PHE A 15 2.024 6.667 1.714 1.00 0.82 H new ATOM 0 HE2 PHE A 15 3.488 3.164 3.722 1.00 0.98 H new ATOM 0 HZ PHE A 15 3.918 5.338 2.609 1.00 0.92 H new ATOM 247 N LYS A 16 -3.468 1.674 2.489 1.00 0.36 N ATOM 248 CA LYS A 16 -4.179 0.356 2.591 1.00 0.34 C ATOM 249 C LYS A 16 -4.368 -0.260 1.196 1.00 0.33 C ATOM 250 O LYS A 16 -4.542 -1.452 1.050 1.00 0.31 O ATOM 251 CB LYS A 16 -5.528 0.673 3.250 1.00 0.35 C ATOM 252 CG LYS A 16 -6.649 0.786 2.198 1.00 0.35 C ATOM 253 CD LYS A 16 -6.358 1.960 1.257 1.00 0.36 C ATOM 254 CE LYS A 16 -7.661 2.627 0.817 1.00 0.39 C ATOM 255 NZ LYS A 16 -7.399 3.070 -0.590 1.00 0.40 N ATOM 0 H LYS A 16 -3.918 2.449 2.977 1.00 0.36 H new ATOM 0 HA LYS A 16 -3.616 -0.373 3.173 1.00 0.34 H new ATOM 0 HB2 LYS A 16 -5.777 -0.108 3.968 1.00 0.35 H new ATOM 0 HB3 LYS A 16 -5.453 1.607 3.807 1.00 0.35 H new ATOM 0 HG2 LYS A 16 -6.721 -0.140 1.628 1.00 0.35 H new ATOM 0 HG3 LYS A 16 -7.610 0.932 2.691 1.00 0.35 H new ATOM 0 HD2 LYS A 16 -5.721 2.688 1.760 1.00 0.36 H new ATOM 0 HD3 LYS A 16 -5.810 1.607 0.383 1.00 0.36 H new ATOM 0 HE2 LYS A 16 -8.499 1.931 0.865 1.00 0.39 H new ATOM 0 HE3 LYS A 16 -7.911 3.472 1.459 1.00 0.39 H new ATOM 0 HZ1 LYS A 16 -8.286 3.400 -1.021 1.00 0.40 H new ATOM 0 HZ2 LYS A 16 -6.706 3.846 -0.586 1.00 0.40 H new ATOM 0 HZ3 LYS A 16 -7.023 2.272 -1.141 1.00 0.40 H new ATOM 269 N THR A 17 -4.308 0.549 0.171 1.00 0.34 N ATOM 270 CA THR A 17 -4.454 0.033 -1.208 1.00 0.34 C ATOM 271 C THR A 17 -3.093 -0.469 -1.626 1.00 0.34 C ATOM 272 O THR A 17 -2.949 -1.571 -2.114 1.00 0.33 O ATOM 273 CB THR A 17 -4.899 1.227 -2.047 1.00 0.37 C ATOM 274 OG1 THR A 17 -6.315 1.373 -1.939 1.00 0.38 O ATOM 275 CG2 THR A 17 -4.499 0.988 -3.499 1.00 0.41 C ATOM 0 H THR A 17 -4.162 1.556 0.239 1.00 0.34 H new ATOM 0 HA THR A 17 -5.174 -0.779 -1.315 1.00 0.34 H new ATOM 0 HB THR A 17 -4.421 2.140 -1.691 1.00 0.37 H new ATOM 0 HG1 THR A 17 -6.657 1.837 -2.731 1.00 0.38 H new ATOM 0 HG21 THR A 17 -4.813 1.836 -4.107 1.00 0.41 H new ATOM 0 HG22 THR A 17 -3.417 0.875 -3.564 1.00 0.41 H new ATOM 0 HG23 THR A 17 -4.981 0.081 -3.865 1.00 0.41 H new ATOM 283 N LEU A 18 -2.075 0.302 -1.344 1.00 0.37 N ATOM 284 CA LEU A 18 -0.711 -0.177 -1.628 1.00 0.38 C ATOM 285 C LEU A 18 -0.487 -1.376 -0.715 1.00 0.35 C ATOM 286 O LEU A 18 0.219 -2.310 -1.044 1.00 0.35 O ATOM 287 CB LEU A 18 0.228 0.979 -1.266 1.00 0.42 C ATOM 288 CG LEU A 18 1.530 0.829 -2.057 1.00 0.58 C ATOM 289 CD1 LEU A 18 2.297 -0.390 -1.541 1.00 0.87 C ATOM 290 CD2 LEU A 18 1.205 0.627 -3.541 1.00 0.99 C ATOM 0 H LEU A 18 -2.138 1.233 -0.933 1.00 0.37 H new ATOM 0 HA LEU A 18 -0.544 -0.472 -2.664 1.00 0.38 H new ATOM 0 HB2 LEU A 18 -0.244 1.934 -1.496 1.00 0.42 H new ATOM 0 HB3 LEU A 18 0.435 0.975 -0.196 1.00 0.42 H new ATOM 0 HG LEU A 18 2.136 1.726 -1.933 1.00 0.58 H new ATOM 0 HD11 LEU A 18 3.225 -0.500 -2.102 1.00 0.87 H new ATOM 0 HD12 LEU A 18 2.526 -0.255 -0.484 1.00 0.87 H new ATOM 0 HD13 LEU A 18 1.687 -1.284 -1.669 1.00 0.87 H new ATOM 0 HD21 LEU A 18 2.132 0.520 -4.105 1.00 0.99 H new ATOM 0 HD22 LEU A 18 0.601 -0.272 -3.662 1.00 0.99 H new ATOM 0 HD23 LEU A 18 0.651 1.489 -3.913 1.00 0.99 H new ATOM 302 N LEU A 19 -1.151 -1.373 0.419 1.00 0.33 N ATOM 303 CA LEU A 19 -1.041 -2.525 1.345 1.00 0.30 C ATOM 304 C LEU A 19 -1.850 -3.669 0.755 1.00 0.26 C ATOM 305 O LEU A 19 -1.378 -4.781 0.667 1.00 0.24 O ATOM 306 CB LEU A 19 -1.631 -2.063 2.670 1.00 0.32 C ATOM 307 CG LEU A 19 -0.521 -1.917 3.717 1.00 0.36 C ATOM 308 CD1 LEU A 19 0.239 -3.240 3.857 1.00 0.45 C ATOM 309 CD2 LEU A 19 0.452 -0.819 3.281 1.00 0.40 C ATOM 0 H LEU A 19 -1.761 -0.619 0.734 1.00 0.33 H new ATOM 0 HA LEU A 19 -0.015 -2.864 1.492 1.00 0.30 H new ATOM 0 HB2 LEU A 19 -2.144 -1.110 2.537 1.00 0.32 H new ATOM 0 HB3 LEU A 19 -2.376 -2.780 3.015 1.00 0.32 H new ATOM 0 HG LEU A 19 -0.967 -1.653 4.676 1.00 0.36 H new ATOM 0 HD11 LEU A 19 1.027 -3.130 4.602 1.00 0.45 H new ATOM 0 HD12 LEU A 19 -0.450 -4.024 4.170 1.00 0.45 H new ATOM 0 HD13 LEU A 19 0.682 -3.508 2.898 1.00 0.45 H new ATOM 0 HD21 LEU A 19 1.241 -0.715 4.026 1.00 0.40 H new ATOM 0 HD22 LEU A 19 0.893 -1.084 2.320 1.00 0.40 H new ATOM 0 HD23 LEU A 19 -0.084 0.125 3.186 1.00 0.40 H new ATOM 321 N SER A 20 -3.049 -3.392 0.280 1.00 0.26 N ATOM 322 CA SER A 20 -3.832 -4.476 -0.380 1.00 0.25 C ATOM 323 C SER A 20 -2.976 -4.978 -1.543 1.00 0.26 C ATOM 324 O SER A 20 -2.926 -6.163 -1.845 1.00 0.24 O ATOM 325 CB SER A 20 -5.121 -3.814 -0.883 1.00 0.28 C ATOM 326 OG SER A 20 -5.683 -4.594 -1.936 1.00 0.47 O ATOM 0 H SER A 20 -3.504 -2.480 0.323 1.00 0.26 H new ATOM 0 HA SER A 20 -4.079 -5.314 0.272 1.00 0.25 H new ATOM 0 HB2 SER A 20 -5.836 -3.720 -0.066 1.00 0.28 H new ATOM 0 HB3 SER A 20 -4.909 -2.806 -1.238 1.00 0.28 H new ATOM 0 HG SER A 20 -6.507 -4.169 -2.254 1.00 0.47 H new ATOM 332 N ALA A 21 -2.255 -4.068 -2.165 1.00 0.29 N ATOM 333 CA ALA A 21 -1.355 -4.452 -3.272 1.00 0.32 C ATOM 334 C ALA A 21 -0.215 -5.295 -2.725 1.00 0.30 C ATOM 335 O ALA A 21 0.094 -6.357 -3.229 1.00 0.31 O ATOM 336 CB ALA A 21 -0.824 -3.132 -3.825 1.00 0.39 C ATOM 0 H ALA A 21 -2.262 -3.073 -1.941 1.00 0.29 H new ATOM 0 HA ALA A 21 -1.858 -5.039 -4.041 1.00 0.32 H new ATOM 0 HB1 ALA A 21 -0.145 -3.332 -4.654 1.00 0.39 H new ATOM 0 HB2 ALA A 21 -1.657 -2.523 -4.177 1.00 0.39 H new ATOM 0 HB3 ALA A 21 -0.290 -2.597 -3.040 1.00 0.39 H new ATOM 342 N VAL A 22 0.395 -4.829 -1.678 1.00 0.30 N ATOM 343 CA VAL A 22 1.509 -5.587 -1.057 1.00 0.31 C ATOM 344 C VAL A 22 0.980 -6.892 -0.477 1.00 0.25 C ATOM 345 O VAL A 22 1.572 -7.937 -0.635 1.00 0.26 O ATOM 346 CB VAL A 22 2.013 -4.646 0.019 1.00 0.34 C ATOM 347 CG1 VAL A 22 1.664 -5.176 1.416 1.00 0.33 C ATOM 348 CG2 VAL A 22 3.522 -4.517 -0.126 1.00 0.41 C ATOM 0 H VAL A 22 0.167 -3.946 -1.221 1.00 0.30 H new ATOM 0 HA VAL A 22 2.300 -5.871 -1.751 1.00 0.31 H new ATOM 0 HB VAL A 22 1.536 -3.673 -0.097 1.00 0.34 H new ATOM 0 HG11 VAL A 22 2.036 -4.484 2.171 1.00 0.33 H new ATOM 0 HG12 VAL A 22 0.582 -5.269 1.510 1.00 0.33 H new ATOM 0 HG13 VAL A 22 2.126 -6.153 1.560 1.00 0.33 H new ATOM 0 HG21 VAL A 22 3.905 -3.843 0.640 1.00 0.41 H new ATOM 0 HG22 VAL A 22 3.984 -5.498 -0.010 1.00 0.41 H new ATOM 0 HG23 VAL A 22 3.760 -4.118 -1.112 1.00 0.41 H new ATOM 358 N GLY A 23 -0.161 -6.837 0.154 1.00 0.22 N ATOM 359 CA GLY A 23 -0.771 -8.079 0.708 1.00 0.20 C ATOM 360 C GLY A 23 -0.976 -9.046 -0.454 1.00 0.19 C ATOM 361 O GLY A 23 -1.029 -10.236 -0.289 1.00 0.21 O ATOM 0 H GLY A 23 -0.698 -5.984 0.310 1.00 0.22 H new ATOM 0 HA2 GLY A 23 -0.122 -8.520 1.464 1.00 0.20 H new ATOM 0 HA3 GLY A 23 -1.721 -7.856 1.194 1.00 0.20 H new ATOM 365 N SER A 24 -1.048 -8.530 -1.645 1.00 0.21 N ATOM 366 CA SER A 24 -1.211 -9.407 -2.837 1.00 0.25 C ATOM 367 C SER A 24 0.163 -9.661 -3.469 1.00 0.28 C ATOM 368 O SER A 24 0.399 -10.675 -4.074 1.00 0.32 O ATOM 369 CB SER A 24 -2.109 -8.620 -3.795 1.00 0.30 C ATOM 370 OG SER A 24 -3.322 -8.270 -3.131 1.00 0.29 O ATOM 0 H SER A 24 -1.001 -7.531 -1.847 1.00 0.21 H new ATOM 0 HA SER A 24 -1.644 -10.377 -2.592 1.00 0.25 H new ATOM 0 HB2 SER A 24 -1.596 -7.721 -4.135 1.00 0.30 H new ATOM 0 HB3 SER A 24 -2.326 -9.217 -4.680 1.00 0.30 H new ATOM 0 HG SER A 24 -3.197 -7.429 -2.644 1.00 0.29 H new