USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 112 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 5 LYS NZ :NH3+ -145:sc= -0.0765 (180deg=-1.42!) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 103:sc= 1.28 USER MOD ----------------------------------------------------------------- ATOM 27 N CYS A 3 1.040 8.236 -0.414 1.00 0.00 N ATOM 28 CA CYS A 3 0.408 7.012 -0.021 1.00 0.00 C ATOM 29 C CYS A 3 0.406 6.280 -1.312 1.00 0.00 C ATOM 30 O CYS A 3 0.679 6.879 -2.355 1.00 0.00 O ATOM 31 CB CYS A 3 -1.040 7.116 0.554 1.00 0.00 C ATOM 32 SG CYS A 3 -2.316 7.763 -0.586 1.00 0.00 S ATOM 0 HA CYS A 3 0.933 6.551 0.815 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.349 6.125 0.887 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.013 7.755 1.437 1.00 0.00 H new ATOM 37 N ILE A 4 0.096 4.978 -1.249 1.00 0.00 N ATOM 38 CA ILE A 4 -0.046 4.123 -2.387 1.00 0.00 C ATOM 39 C ILE A 4 -1.545 4.083 -2.627 1.00 0.00 C ATOM 40 O ILE A 4 -2.337 4.270 -1.699 1.00 0.00 O ATOM 41 CB ILE A 4 0.621 2.770 -2.143 1.00 0.00 C ATOM 42 CG1 ILE A 4 2.086 2.982 -1.654 1.00 0.00 C ATOM 43 CG2 ILE A 4 0.566 1.921 -3.429 1.00 0.00 C ATOM 44 CD1 ILE A 4 2.807 1.701 -1.217 1.00 0.00 C ATOM 0 H ILE A 4 -0.064 4.495 -0.365 1.00 0.00 H new ATOM 0 HA ILE A 4 0.462 4.476 -3.284 1.00 0.00 H new ATOM 0 HB ILE A 4 0.085 2.230 -1.363 1.00 0.00 H new ATOM 0 HG12 ILE A 4 2.658 3.449 -2.455 1.00 0.00 H new ATOM 0 HG13 ILE A 4 2.078 3.682 -0.818 1.00 0.00 H new ATOM 0 HG21 ILE A 4 1.043 0.957 -3.250 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -0.473 1.763 -3.717 1.00 0.00 H new ATOM 0 HG23 ILE A 4 1.090 2.441 -4.231 1.00 0.00 H new ATOM 0 HD11 ILE A 4 3.819 1.945 -0.893 1.00 0.00 H new ATOM 0 HD12 ILE A 4 2.263 1.241 -0.392 1.00 0.00 H new ATOM 0 HD13 ILE A 4 2.852 1.005 -2.055 1.00 0.00 H new ATOM 56 N LYS A 5 -1.954 3.919 -3.907 1.00 0.00 N ATOM 57 CA LYS A 5 -3.290 4.179 -4.393 1.00 0.00 C ATOM 58 C LYS A 5 -4.170 3.014 -4.019 1.00 0.00 C ATOM 59 O LYS A 5 -3.679 1.888 -4.062 1.00 0.00 O ATOM 60 CB LYS A 5 -3.304 4.314 -5.943 1.00 0.00 C ATOM 61 CG LYS A 5 -4.607 4.845 -6.584 1.00 0.00 C ATOM 62 CD LYS A 5 -5.017 6.294 -6.245 1.00 0.00 C ATOM 63 CE LYS A 5 -4.192 7.408 -6.915 1.00 0.00 C ATOM 64 NZ LYS A 5 -2.848 7.581 -6.299 1.00 0.00 N ATOM 0 H LYS A 5 -1.325 3.590 -4.639 1.00 0.00 H new ATOM 0 HA LYS A 5 -3.646 5.109 -3.951 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -2.488 4.976 -6.234 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -3.089 3.335 -6.371 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -4.508 4.766 -7.667 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -5.423 4.185 -6.289 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -6.063 6.428 -6.522 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -4.955 6.424 -5.165 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -4.074 7.180 -7.974 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -4.740 8.348 -6.851 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -2.586 8.587 -6.314 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -2.871 7.243 -5.316 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -2.146 7.033 -6.837 1.00 0.00 H new ATOM 93 N TYR A 7 -6.167 -0.093 -4.647 1.00 0.00 N ATOM 94 CA TYR A 7 -6.101 -1.018 -5.756 1.00 0.00 C ATOM 95 C TYR A 7 -4.961 -0.706 -6.684 1.00 0.00 C ATOM 96 O TYR A 7 -4.955 -1.116 -7.843 1.00 0.00 O ATOM 97 CB TYR A 7 -7.440 -1.271 -6.498 1.00 0.00 C ATOM 98 CG TYR A 7 -8.398 -1.871 -5.499 1.00 0.00 C ATOM 99 CD1 TYR A 7 -8.338 -3.243 -5.202 1.00 0.00 C ATOM 100 CD2 TYR A 7 -9.280 -1.060 -4.761 1.00 0.00 C ATOM 101 CE1 TYR A 7 -9.114 -3.790 -4.175 1.00 0.00 C ATOM 102 CE2 TYR A 7 -10.051 -1.601 -3.724 1.00 0.00 C ATOM 103 CZ TYR A 7 -9.958 -2.965 -3.420 1.00 0.00 C ATOM 104 OH TYR A 7 -10.694 -3.491 -2.339 1.00 0.00 O ATOM 0 HA TYR A 7 -5.890 -1.982 -5.293 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -7.838 -0.340 -6.901 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -7.291 -1.946 -7.341 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -7.684 -3.884 -5.774 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -9.363 -0.009 -4.997 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -9.063 -4.848 -3.964 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -10.717 -0.966 -3.159 1.00 0.00 H new ATOM 0 HH TYR A 7 -11.225 -2.778 -1.927 1.00 0.00 H new ATOM 114 N GLY A 8 -3.921 -0.026 -6.155 1.00 0.00 N ATOM 115 CA GLY A 8 -2.637 0.076 -6.795 1.00 0.00 C ATOM 116 C GLY A 8 -1.802 -1.006 -6.186 1.00 0.00 C ATOM 117 O GLY A 8 -2.213 -1.636 -5.213 1.00 0.00 O ATOM 0 H GLY A 8 -3.973 0.464 -5.262 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.724 -0.055 -7.874 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -2.192 1.057 -6.628 1.00 0.00 H new ATOM 121 N PHE A 9 -0.602 -1.251 -6.750 1.00 0.00 N ATOM 122 CA PHE A 9 0.283 -2.311 -6.329 1.00 0.00 C ATOM 123 C PHE A 9 1.138 -1.732 -5.231 1.00 0.00 C ATOM 124 O PHE A 9 1.527 -0.566 -5.313 1.00 0.00 O ATOM 125 CB PHE A 9 1.180 -2.764 -7.512 1.00 0.00 C ATOM 126 CG PHE A 9 1.636 -4.194 -7.383 1.00 0.00 C ATOM 127 CD1 PHE A 9 0.859 -5.233 -7.928 1.00 0.00 C ATOM 128 CD2 PHE A 9 2.869 -4.510 -6.788 1.00 0.00 C ATOM 129 CE1 PHE A 9 1.315 -6.555 -7.906 1.00 0.00 C ATOM 130 CE2 PHE A 9 3.330 -5.834 -6.764 1.00 0.00 C ATOM 131 CZ PHE A 9 2.556 -6.856 -7.328 1.00 0.00 C ATOM 0 H PHE A 9 -0.231 -0.698 -7.523 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.277 -3.181 -5.987 1.00 0.00 H new ATOM 0 HB2 PHE A 9 0.630 -2.645 -8.446 1.00 0.00 H new ATOM 0 HB3 PHE A 9 2.052 -2.113 -7.571 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.101 -5.007 -8.368 1.00 0.00 H new ATOM 0 HD2 PHE A 9 3.467 -3.727 -6.346 1.00 0.00 H new ATOM 0 HE1 PHE A 9 0.712 -7.342 -8.334 1.00 0.00 H new ATOM 0 HE2 PHE A 9 4.282 -6.066 -6.310 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.915 -7.875 -7.318 1.00 0.00 H new ATOM 141 N CYS A 10 1.429 -2.501 -4.163 1.00 0.00 N ATOM 142 CA CYS A 10 2.132 -1.978 -3.020 1.00 0.00 C ATOM 143 C CYS A 10 3.078 -3.020 -2.506 1.00 0.00 C ATOM 144 O CYS A 10 3.188 -4.124 -3.034 1.00 0.00 O ATOM 145 CB CYS A 10 1.162 -1.554 -1.881 1.00 0.00 C ATOM 146 SG CYS A 10 0.013 -2.867 -1.369 1.00 0.00 S ATOM 0 H CYS A 10 1.179 -3.487 -4.087 1.00 0.00 H new ATOM 0 HA CYS A 10 2.676 -1.089 -3.339 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.747 -1.239 -1.017 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.587 -0.688 -2.210 1.00 0.00 H new ATOM 295 N CYS A 20 -0.832 2.360 2.133 1.00 0.00 N ATOM 296 CA CYS A 20 -1.934 2.588 1.233 1.00 0.00 C ATOM 297 C CYS A 20 -2.840 3.601 1.864 1.00 0.00 C ATOM 298 O CYS A 20 -2.924 3.666 3.089 1.00 0.00 O ATOM 299 CB CYS A 20 -2.761 1.312 1.002 1.00 0.00 C ATOM 300 SG CYS A 20 -1.745 -0.015 0.297 1.00 0.00 S ATOM 0 HA CYS A 20 -1.531 2.921 0.277 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.192 0.980 1.946 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.592 1.531 0.332 1.00 0.00 H new ATOM 305 N CYS A 21 -3.581 4.398 1.059 1.00 0.00 N ATOM 306 CA CYS A 21 -4.451 5.430 1.601 1.00 0.00 C ATOM 307 C CYS A 21 -5.662 4.798 2.243 1.00 0.00 C ATOM 308 O CYS A 21 -6.234 5.330 3.193 1.00 0.00 O ATOM 309 CB CYS A 21 -4.910 6.475 0.541 1.00 0.00 C ATOM 310 SG CYS A 21 -3.950 8.028 0.589 1.00 0.00 S ATOM 0 H CYS A 21 -3.584 4.335 0.041 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.862 5.970 2.342 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -4.825 6.035 -0.453 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.964 6.703 0.700 1.00 0.00 H new ATOM 315 N SER A 22 -6.062 3.619 1.748 1.00 0.00 N ATOM 316 CA SER A 22 -7.130 2.832 2.294 1.00 0.00 C ATOM 317 C SER A 22 -6.597 1.864 3.327 1.00 0.00 C ATOM 318 O SER A 22 -7.313 0.966 3.769 1.00 0.00 O ATOM 319 CB SER A 22 -7.856 2.078 1.159 1.00 0.00 C ATOM 320 OG SER A 22 -6.923 1.510 0.233 1.00 0.00 O ATOM 0 H SER A 22 -5.626 3.190 0.932 1.00 0.00 H new ATOM 0 HA SER A 22 -7.844 3.492 2.787 1.00 0.00 H new ATOM 0 HB2 SER A 22 -8.477 1.289 1.583 1.00 0.00 H new ATOM 0 HB3 SER A 22 -8.523 2.762 0.634 1.00 0.00 H new ATOM 0 HG SER A 22 -6.844 0.547 0.398 1.00 0.00 H new ATOM 326 N GLY A 23 -5.329 2.020 3.760 1.00 0.00 N ATOM 327 CA GLY A 23 -4.806 1.263 4.863 1.00 0.00 C ATOM 328 C GLY A 23 -4.091 0.046 4.384 1.00 0.00 C ATOM 329 O GLY A 23 -2.861 0.015 4.385 1.00 0.00 O ATOM 0 H GLY A 23 -4.663 2.672 3.345 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.125 1.884 5.445 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.619 0.973 5.528 1.00 0.00 H new ATOM 333 N ALA A 24 -4.836 -1.016 3.995 1.00 0.00 N ATOM 334 CA ALA A 24 -4.244 -2.338 3.947 1.00 0.00 C ATOM 335 C ALA A 24 -3.518 -2.527 2.652 1.00 0.00 C ATOM 336 O ALA A 24 -3.993 -2.087 1.608 1.00 0.00 O ATOM 337 CB ALA A 24 -5.263 -3.487 4.097 1.00 0.00 C ATOM 0 H ALA A 24 -5.817 -0.969 3.721 1.00 0.00 H new ATOM 0 HA ALA A 24 -3.567 -2.386 4.800 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -4.742 -4.443 4.051 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -5.773 -3.398 5.056 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -5.994 -3.433 3.290 1.00 0.00 H new ATOM 343 N CYS A 25 -2.358 -3.216 2.702 1.00 0.00 N ATOM 344 CA CYS A 25 -1.581 -3.571 1.553 1.00 0.00 C ATOM 345 C CYS A 25 -1.629 -5.051 1.663 1.00 0.00 C ATOM 346 O CYS A 25 -1.377 -5.573 2.745 1.00 0.00 O ATOM 347 CB CYS A 25 -0.094 -3.118 1.628 1.00 0.00 C ATOM 348 SG CYS A 25 0.908 -3.718 0.229 1.00 0.00 S ATOM 0 H CYS A 25 -1.947 -3.537 3.579 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.958 -3.117 0.636 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.053 -2.029 1.656 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.342 -3.477 2.560 1.00 0.00 H new ATOM 353 N VAL A 26 -1.975 -5.755 0.570 1.00 0.00 N ATOM 354 CA VAL A 26 -2.036 -7.190 0.538 1.00 0.00 C ATOM 355 C VAL A 26 -1.515 -7.522 -0.848 1.00 0.00 C ATOM 356 O VAL A 26 -2.049 -8.344 -1.591 1.00 0.00 O ATOM 357 CB VAL A 26 -3.455 -7.676 0.857 1.00 0.00 C ATOM 358 CG1 VAL A 26 -4.503 -7.102 -0.125 1.00 0.00 C ATOM 359 CG2 VAL A 26 -3.510 -9.213 1.003 1.00 0.00 C ATOM 0 H VAL A 26 -2.220 -5.317 -0.318 1.00 0.00 H new ATOM 0 HA VAL A 26 -1.440 -7.702 1.293 1.00 0.00 H new ATOM 0 HB VAL A 26 -3.732 -7.276 1.833 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -5.493 -7.474 0.141 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -4.497 -6.014 -0.068 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -4.259 -7.413 -1.141 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.531 -9.521 1.229 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -3.188 -9.679 0.071 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -2.850 -9.526 1.812 1.00 0.00 H new ATOM 369 N GLY A 27 -0.432 -6.828 -1.265 1.00 0.00 N ATOM 370 CA GLY A 27 0.146 -6.965 -2.586 1.00 0.00 C ATOM 371 C GLY A 27 -0.427 -5.859 -3.409 1.00 0.00 C ATOM 372 O GLY A 27 0.281 -4.974 -3.885 1.00 0.00 O ATOM 0 H GLY A 27 0.057 -6.155 -0.675 1.00 0.00 H new ATOM 0 HA2 GLY A 27 1.233 -6.896 -2.544 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.095 -7.936 -3.018 1.00 0.00 H new ATOM 376 N VAL A 28 -1.765 -5.854 -3.550 1.00 0.00 N ATOM 377 CA VAL A 28 -2.482 -4.704 -4.024 1.00 0.00 C ATOM 378 C VAL A 28 -2.913 -3.997 -2.774 1.00 0.00 C ATOM 379 O VAL A 28 -2.970 -4.601 -1.704 1.00 0.00 O ATOM 380 CB VAL A 28 -3.674 -5.042 -4.912 1.00 0.00 C ATOM 381 CG1 VAL A 28 -3.128 -5.379 -6.318 1.00 0.00 C ATOM 382 CG2 VAL A 28 -4.501 -6.208 -4.321 1.00 0.00 C ATOM 0 H VAL A 28 -2.359 -6.655 -3.334 1.00 0.00 H new ATOM 0 HA VAL A 28 -1.850 -4.093 -4.668 1.00 0.00 H new ATOM 0 HB VAL A 28 -4.354 -4.193 -4.974 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -3.957 -5.626 -6.981 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -2.590 -4.518 -6.715 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -2.451 -6.230 -6.251 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -5.344 -6.425 -4.977 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -3.871 -7.093 -4.234 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -4.871 -5.928 -3.335 1.00 0.00 H new ATOM 392 N CYS A 29 -3.193 -2.684 -2.869 1.00 0.00 N ATOM 393 CA CYS A 29 -3.729 -1.925 -1.768 1.00 0.00 C ATOM 394 C CYS A 29 -5.184 -2.221 -1.711 1.00 0.00 C ATOM 395 O CYS A 29 -5.857 -2.191 -2.739 1.00 0.00 O ATOM 396 CB CYS A 29 -3.637 -0.402 -1.956 1.00 0.00 C ATOM 397 SG CYS A 29 -1.984 0.257 -1.686 1.00 0.00 S ATOM 0 H CYS A 29 -3.048 -2.137 -3.718 1.00 0.00 H new ATOM 0 HA CYS A 29 -3.157 -2.201 -0.882 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -3.960 -0.149 -2.966 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.330 0.083 -1.268 1.00 0.00 H new ATOM 402 N ALA A 30 -5.697 -2.509 -0.509 1.00 0.00 N ATOM 403 CA ALA A 30 -7.065 -2.880 -0.335 1.00 0.00 C ATOM 404 C ALA A 30 -7.547 -1.988 0.754 1.00 0.00 C ATOM 405 O ALA A 30 -6.912 -0.981 1.087 1.00 0.00 O ATOM 406 CB ALA A 30 -7.233 -4.361 0.057 1.00 0.00 C ATOM 0 H ALA A 30 -5.158 -2.485 0.356 1.00 0.00 H new ATOM 0 HA ALA A 30 -7.628 -2.771 -1.262 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -8.292 -4.588 0.176 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -6.812 -4.994 -0.724 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -6.714 -4.550 0.996 1.00 0.00 H new ATOM 412 N ASP A 31 -8.696 -2.339 1.334 1.00 0.00 N ATOM 413 CA ASP A 31 -9.300 -1.618 2.402 1.00 0.00 C ATOM 414 C ASP A 31 -9.669 -2.732 3.315 1.00 0.00 C ATOM 415 O ASP A 31 -9.614 -3.896 2.910 1.00 0.00 O ATOM 416 CB ASP A 31 -10.537 -0.753 1.998 1.00 0.00 C ATOM 417 CG ASP A 31 -11.596 -1.435 1.114 1.00 0.00 C ATOM 418 OD1 ASP A 31 -11.663 -2.691 1.059 1.00 0.00 O ATOM 419 OD2 ASP A 31 -12.369 -0.670 0.477 1.00 0.00 O ATOM 0 H ASP A 31 -9.230 -3.160 1.049 1.00 0.00 H new ATOM 0 HA ASP A 31 -8.638 -0.863 2.827 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -11.025 -0.409 2.910 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -10.177 0.133 1.476 1.00 0.00 H new