USER MOD reduce.3.24.130724 H: found=0, std=0, add=91, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 91 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 20 ASN : amide:sc= 0.88 K(o=1.6,f=-7!) USER MOD Set 1.2: A 23 THR OG1 : rot -48:sc= 0.683 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 HIS : no HD1:sc= -0.15 X(o=-0.15,f=-0.48) USER MOD Single : A 24 ASN : amide:sc= 0.722 K(o=0.72,f=-0.12) USER MOD Single : A 26 SER OG : rot 25:sc= 0.296 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=-0.0062) USER MOD ----------------------------------------------------------------- ATOM 245 N VAL A 16 6.381 0.884 2.864 1.00 0.00 N ATOM 246 CA VAL A 16 5.129 0.111 2.811 1.00 0.00 C ATOM 247 C VAL A 16 4.311 0.481 1.577 1.00 0.00 C ATOM 248 O VAL A 16 4.220 1.644 1.188 1.00 0.00 O ATOM 249 CB VAL A 16 4.311 0.315 4.108 1.00 0.00 C ATOM 250 CG1 VAL A 16 2.834 -0.105 4.017 1.00 0.00 C ATOM 251 CG2 VAL A 16 4.949 -0.517 5.225 1.00 0.00 C ATOM 0 HA VAL A 16 5.381 -0.947 2.734 1.00 0.00 H new ATOM 0 HB VAL A 16 4.328 1.388 4.299 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.345 0.076 4.974 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.338 0.476 3.240 1.00 0.00 H new ATOM 0 HG13 VAL A 16 2.772 -1.165 3.772 1.00 0.00 H new ATOM 0 HG21 VAL A 16 4.383 -0.383 6.147 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.942 -1.570 4.944 1.00 0.00 H new ATOM 0 HG23 VAL A 16 5.977 -0.190 5.380 1.00 0.00 H new ATOM 261 N TYR A 17 3.725 -0.549 0.965 1.00 0.00 N ATOM 262 CA TYR A 17 2.920 -0.485 -0.253 1.00 0.00 C ATOM 263 C TYR A 17 1.921 -1.648 -0.288 1.00 0.00 C ATOM 264 O TYR A 17 1.800 -2.397 0.677 1.00 0.00 O ATOM 265 CB TYR A 17 3.854 -0.503 -1.475 1.00 0.00 C ATOM 266 CG TYR A 17 4.652 -1.771 -1.705 1.00 0.00 C ATOM 267 CD1 TYR A 17 5.804 -1.995 -0.936 1.00 0.00 C ATOM 268 CD2 TYR A 17 4.310 -2.673 -2.732 1.00 0.00 C ATOM 269 CE1 TYR A 17 6.664 -3.059 -1.249 1.00 0.00 C ATOM 270 CE2 TYR A 17 5.166 -3.744 -3.049 1.00 0.00 C ATOM 271 CZ TYR A 17 6.375 -3.908 -2.339 1.00 0.00 C ATOM 272 OH TYR A 17 7.221 -4.927 -2.655 1.00 0.00 O ATOM 0 H TYR A 17 3.804 -1.500 1.326 1.00 0.00 H new ATOM 0 HA TYR A 17 2.344 0.440 -0.271 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.254 -0.313 -2.365 1.00 0.00 H new ATOM 0 HB3 TYR A 17 4.554 0.327 -1.380 1.00 0.00 H new ATOM 0 HD1 TYR A 17 6.029 -1.347 -0.102 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.387 -2.542 -3.278 1.00 0.00 H new ATOM 0 HE1 TYR A 17 7.549 -3.229 -0.654 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.899 -4.438 -3.832 1.00 0.00 H new ATOM 0 HH TYR A 17 6.872 -5.414 -3.431 1.00 0.00 H new ATOM 282 N TYR A 18 1.214 -1.814 -1.403 1.00 0.00 N ATOM 283 CA TYR A 18 0.314 -2.933 -1.664 1.00 0.00 C ATOM 284 C TYR A 18 0.705 -3.631 -2.960 1.00 0.00 C ATOM 285 O TYR A 18 1.028 -2.988 -3.961 1.00 0.00 O ATOM 286 CB TYR A 18 -1.136 -2.449 -1.689 1.00 0.00 C ATOM 287 CG TYR A 18 -1.527 -1.846 -0.361 1.00 0.00 C ATOM 288 CD1 TYR A 18 -1.095 -0.547 -0.047 1.00 0.00 C ATOM 289 CD2 TYR A 18 -2.231 -2.607 0.591 1.00 0.00 C ATOM 290 CE1 TYR A 18 -1.280 -0.035 1.240 1.00 0.00 C ATOM 291 CE2 TYR A 18 -2.502 -2.058 1.854 1.00 0.00 C ATOM 292 CZ TYR A 18 -1.996 -0.783 2.198 1.00 0.00 C ATOM 293 OH TYR A 18 -2.229 -0.260 3.431 1.00 0.00 O ATOM 0 H TYR A 18 1.254 -1.150 -2.176 1.00 0.00 H new ATOM 0 HA TYR A 18 0.402 -3.663 -0.860 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -1.263 -1.710 -2.480 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.798 -3.283 -1.923 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -0.618 0.059 -0.803 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -2.561 -3.607 0.351 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -0.875 0.932 1.501 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -3.098 -2.611 2.565 1.00 0.00 H new ATOM 0 HH TYR A 18 -2.736 -0.904 3.969 1.00 0.00 H new ATOM 303 N PHE A 19 0.672 -4.960 -2.927 1.00 0.00 N ATOM 304 CA PHE A 19 1.197 -5.838 -3.957 1.00 0.00 C ATOM 305 C PHE A 19 0.121 -6.812 -4.417 1.00 0.00 C ATOM 306 O PHE A 19 -0.492 -7.502 -3.602 1.00 0.00 O ATOM 307 CB PHE A 19 2.407 -6.561 -3.365 1.00 0.00 C ATOM 308 CG PHE A 19 3.076 -7.548 -4.295 1.00 0.00 C ATOM 309 CD1 PHE A 19 3.962 -7.069 -5.275 1.00 0.00 C ATOM 310 CD2 PHE A 19 2.843 -8.932 -4.170 1.00 0.00 C ATOM 311 CE1 PHE A 19 4.650 -7.971 -6.099 1.00 0.00 C ATOM 312 CE2 PHE A 19 3.532 -9.835 -4.999 1.00 0.00 C ATOM 313 CZ PHE A 19 4.447 -9.355 -5.954 1.00 0.00 C ATOM 0 H PHE A 19 0.260 -5.472 -2.147 1.00 0.00 H new ATOM 0 HA PHE A 19 1.504 -5.275 -4.838 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.142 -5.817 -3.058 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.092 -7.088 -2.464 1.00 0.00 H new ATOM 0 HD1 PHE A 19 4.113 -6.006 -5.393 1.00 0.00 H new ATOM 0 HD2 PHE A 19 2.137 -9.298 -3.439 1.00 0.00 H new ATOM 0 HE1 PHE A 19 5.337 -7.602 -6.846 1.00 0.00 H new ATOM 0 HE2 PHE A 19 3.359 -10.897 -4.903 1.00 0.00 H new ATOM 0 HZ PHE A 19 4.993 -10.049 -6.575 1.00 0.00 H new ATOM 323 N ASN A 20 -0.120 -6.852 -5.725 1.00 0.00 N ATOM 324 CA ASN A 20 -1.030 -7.792 -6.345 1.00 0.00 C ATOM 325 C ASN A 20 -0.343 -9.145 -6.538 1.00 0.00 C ATOM 326 O ASN A 20 0.329 -9.385 -7.543 1.00 0.00 O ATOM 327 CB ASN A 20 -1.557 -7.210 -7.653 1.00 0.00 C ATOM 328 CG ASN A 20 -2.676 -8.085 -8.177 1.00 0.00 C ATOM 329 OD1 ASN A 20 -2.423 -9.095 -8.818 1.00 0.00 O ATOM 330 ND2 ASN A 20 -3.919 -7.751 -7.908 1.00 0.00 N ATOM 0 H ASN A 20 0.323 -6.218 -6.390 1.00 0.00 H new ATOM 0 HA ASN A 20 -1.888 -7.963 -5.695 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -1.919 -6.195 -7.492 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -0.753 -7.150 -8.387 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -4.687 -8.337 -8.235 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -4.115 -6.906 -7.372 1.00 0.00 H new ATOM 337 N HIS A 21 -0.535 -10.054 -5.583 1.00 0.00 N ATOM 338 CA HIS A 21 0.068 -11.387 -5.617 1.00 0.00 C ATOM 339 C HIS A 21 -0.551 -12.326 -6.673 1.00 0.00 C ATOM 340 O HIS A 21 -0.173 -13.494 -6.726 1.00 0.00 O ATOM 341 CB HIS A 21 0.061 -11.964 -4.196 1.00 0.00 C ATOM 342 CG HIS A 21 -1.307 -12.035 -3.571 1.00 0.00 C ATOM 343 ND1 HIS A 21 -1.830 -11.074 -2.709 1.00 0.00 N ATOM 344 CD2 HIS A 21 -2.238 -13.010 -3.780 1.00 0.00 C ATOM 345 CE1 HIS A 21 -3.068 -11.487 -2.412 1.00 0.00 C ATOM 346 NE2 HIS A 21 -3.343 -12.648 -3.039 1.00 0.00 N ATOM 0 H HIS A 21 -1.115 -9.887 -4.761 1.00 0.00 H new ATOM 0 HA HIS A 21 1.101 -11.294 -5.952 1.00 0.00 H new ATOM 0 HB2 HIS A 21 0.491 -12.965 -4.219 1.00 0.00 H new ATOM 0 HB3 HIS A 21 0.707 -11.354 -3.564 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -2.131 -13.888 -4.400 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -3.752 -10.963 -1.761 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -4.218 -13.169 -2.976 1.00 0.00 H new ATOM 354 N ILE A 22 -1.463 -11.834 -7.529 1.00 0.00 N ATOM 355 CA ILE A 22 -1.973 -12.554 -8.706 1.00 0.00 C ATOM 356 C ILE A 22 -1.199 -12.160 -9.984 1.00 0.00 C ATOM 357 O ILE A 22 -1.188 -12.919 -10.950 1.00 0.00 O ATOM 358 CB ILE A 22 -3.496 -12.296 -8.878 1.00 0.00 C ATOM 359 CG1 ILE A 22 -4.311 -12.363 -7.564 1.00 0.00 C ATOM 360 CG2 ILE A 22 -4.114 -13.246 -9.918 1.00 0.00 C ATOM 361 CD1 ILE A 22 -4.259 -13.700 -6.812 1.00 0.00 C ATOM 0 H ILE A 22 -1.873 -10.907 -7.419 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.818 -13.621 -8.545 1.00 0.00 H new ATOM 0 HB ILE A 22 -3.560 -11.267 -9.231 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -3.954 -11.579 -6.897 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -5.352 -12.137 -7.793 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -5.180 -13.038 -10.013 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -3.628 -13.096 -10.882 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -3.973 -14.278 -9.597 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -4.865 -13.633 -5.908 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -4.648 -14.492 -7.451 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -3.227 -13.925 -6.541 1.00 0.00 H new ATOM 373 N THR A 23 -0.541 -10.990 -10.000 1.00 0.00 N ATOM 374 CA THR A 23 0.057 -10.390 -11.214 1.00 0.00 C ATOM 375 C THR A 23 1.456 -9.795 -11.029 1.00 0.00 C ATOM 376 O THR A 23 2.086 -9.446 -12.025 1.00 0.00 O ATOM 377 CB THR A 23 -0.822 -9.248 -11.748 1.00 0.00 C ATOM 378 OG1 THR A 23 -0.917 -8.251 -10.756 1.00 0.00 O ATOM 379 CG2 THR A 23 -2.231 -9.684 -12.154 1.00 0.00 C ATOM 0 H THR A 23 -0.405 -10.424 -9.163 1.00 0.00 H new ATOM 0 HA THR A 23 0.129 -11.232 -11.902 1.00 0.00 H new ATOM 0 HB THR A 23 -0.342 -8.878 -12.654 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.138 -8.665 -9.896 1.00 0.00 H new ATOM 0 HG21 THR A 23 -2.788 -8.821 -12.520 1.00 0.00 H new ATOM 0 HG22 THR A 23 -2.167 -10.435 -12.941 1.00 0.00 H new ATOM 0 HG23 THR A 23 -2.744 -10.107 -11.290 1.00 0.00 H new ATOM 387 N ASN A 24 1.930 -9.640 -9.786 1.00 0.00 N ATOM 388 CA ASN A 24 3.143 -8.907 -9.414 1.00 0.00 C ATOM 389 C ASN A 24 3.020 -7.370 -9.598 1.00 0.00 C ATOM 390 O ASN A 24 4.031 -6.669 -9.506 1.00 0.00 O ATOM 391 CB ASN A 24 4.373 -9.558 -10.098 1.00 0.00 C ATOM 392 CG ASN A 24 5.692 -9.408 -9.352 1.00 0.00 C ATOM 393 OD1 ASN A 24 6.257 -10.365 -8.852 1.00 0.00 O ATOM 394 ND2 ASN A 24 6.225 -8.210 -9.256 1.00 0.00 N ATOM 0 H ASN A 24 1.455 -10.041 -8.977 1.00 0.00 H new ATOM 0 HA ASN A 24 3.294 -8.999 -8.338 1.00 0.00 H new ATOM 0 HB2 ASN A 24 4.171 -10.620 -10.234 1.00 0.00 H new ATOM 0 HB3 ASN A 24 4.486 -9.125 -11.092 1.00 0.00 H new ATOM 0 HD21 ASN A 24 7.109 -8.083 -8.764 1.00 0.00 H new ATOM 0 HD22 ASN A 24 5.754 -7.407 -9.674 1.00 0.00 H new ATOM 401 N ALA A 25 1.820 -6.814 -9.843 1.00 0.00 N ATOM 402 CA ALA A 25 1.639 -5.356 -9.803 1.00 0.00 C ATOM 403 C ALA A 25 1.827 -4.790 -8.375 1.00 0.00 C ATOM 404 O ALA A 25 1.662 -5.507 -7.387 1.00 0.00 O ATOM 405 CB ALA A 25 0.264 -4.997 -10.380 1.00 0.00 C ATOM 0 H ALA A 25 0.977 -7.343 -10.067 1.00 0.00 H new ATOM 0 HA ALA A 25 2.410 -4.892 -10.418 1.00 0.00 H new ATOM 0 HB1 ALA A 25 0.128 -3.916 -10.351 1.00 0.00 H new ATOM 0 HB2 ALA A 25 0.201 -5.343 -11.412 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -0.516 -5.477 -9.788 1.00 0.00 H new ATOM 411 N SER A 26 2.142 -3.494 -8.249 1.00 0.00 N ATOM 412 CA SER A 26 2.398 -2.836 -6.956 1.00 0.00 C ATOM 413 C SER A 26 1.967 -1.365 -6.962 1.00 0.00 C ATOM 414 O SER A 26 2.324 -0.645 -7.895 1.00 0.00 O ATOM 415 CB SER A 26 3.888 -2.912 -6.609 1.00 0.00 C ATOM 416 OG SER A 26 4.658 -2.258 -7.598 1.00 0.00 O ATOM 0 H SER A 26 2.228 -2.865 -9.048 1.00 0.00 H new ATOM 0 HA SER A 26 1.807 -3.365 -6.208 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.066 -2.451 -5.637 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.197 -3.954 -6.529 1.00 0.00 H new ATOM 0 HG SER A 26 4.106 -1.588 -8.052 1.00 0.00 H new ATOM 422 N GLN A 27 1.278 -0.915 -5.906 1.00 0.00 N ATOM 423 CA GLN A 27 0.825 0.469 -5.718 1.00 0.00 C ATOM 424 C GLN A 27 1.105 0.940 -4.284 1.00 0.00 C ATOM 425 O GLN A 27 1.017 0.148 -3.350 1.00 0.00 O ATOM 426 CB GLN A 27 -0.682 0.589 -6.056 1.00 0.00 C ATOM 427 CG GLN A 27 -1.623 -0.091 -5.038 1.00 0.00 C ATOM 428 CD GLN A 27 -3.111 0.084 -5.351 1.00 0.00 C ATOM 429 OE1 GLN A 27 -3.561 -0.046 -6.477 1.00 0.00 O ATOM 430 NE2 GLN A 27 -3.913 0.399 -4.348 1.00 0.00 N ATOM 0 H GLN A 27 1.012 -1.525 -5.133 1.00 0.00 H new ATOM 0 HA GLN A 27 1.382 1.114 -6.397 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -0.943 1.645 -6.124 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.856 0.154 -7.040 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -1.393 -1.156 -5.001 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -1.421 0.313 -4.046 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -3.535 0.507 -3.407 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -4.910 0.534 -4.515 1.00 0.00 H new