USER MOD reduce.3.24.130724 H: found=0, std=0, add=50, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 49 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 3 CYS SG : rot 22:sc= 0.0804 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=-0.17) USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 9.040 8.944 -1.471 1.00 0.00 N ATOM 19 CA CYS A 2 8.617 10.364 -1.323 1.00 0.00 C ATOM 20 C CYS A 2 8.632 11.219 -2.636 1.00 0.00 C ATOM 21 O CYS A 2 8.916 10.749 -3.739 1.00 0.00 O ATOM 22 CB CYS A 2 9.601 10.906 -0.259 1.00 0.00 C ATOM 23 SG CYS A 2 11.335 10.573 -0.644 1.00 0.00 S ATOM 0 HA CYS A 2 7.566 10.429 -1.041 1.00 0.00 H new ATOM 0 HB2 CYS A 2 9.459 11.982 -0.160 1.00 0.00 H new ATOM 0 HB3 CYS A 2 9.360 10.462 0.707 1.00 0.00 H new ATOM 28 N CYS A 3 8.370 12.525 -2.529 1.00 0.00 N ATOM 29 CA CYS A 3 9.236 13.549 -3.173 1.00 0.00 C ATOM 30 C CYS A 3 9.955 14.428 -2.080 1.00 0.00 C ATOM 31 O CYS A 3 9.344 14.817 -1.080 1.00 0.00 O ATOM 32 CB CYS A 3 8.356 14.341 -4.152 1.00 0.00 C ATOM 33 SG CYS A 3 7.070 15.277 -3.298 1.00 0.00 S ATOM 0 H CYS A 3 7.578 12.907 -2.012 1.00 0.00 H new ATOM 0 HA CYS A 3 10.050 13.101 -3.743 1.00 0.00 H new ATOM 0 HB2 CYS A 3 8.979 15.024 -4.729 1.00 0.00 H new ATOM 0 HB3 CYS A 3 7.894 13.654 -4.862 1.00 0.00 H new ATOM 0 HG CYS A 3 7.420 15.466 -2.060 1.00 0.00 H new ATOM 38 N GLY A 4 11.263 14.701 -2.226 1.00 0.00 N ATOM 39 CA GLY A 4 12.067 15.449 -1.204 1.00 0.00 C ATOM 40 C GLY A 4 12.400 14.738 0.138 1.00 0.00 C ATOM 41 O GLY A 4 11.982 15.204 1.198 1.00 0.00 O ATOM 0 H GLY A 4 11.803 14.418 -3.044 1.00 0.00 H new ATOM 0 HA2 GLY A 4 13.009 15.738 -1.669 1.00 0.00 H new ATOM 0 HA3 GLY A 4 11.532 16.369 -0.969 1.00 0.00 H new ATOM 45 N TYR A 5 13.145 13.624 0.081 1.00 0.00 N ATOM 46 CA TYR A 5 13.512 12.738 1.243 1.00 0.00 C ATOM 47 C TYR A 5 14.496 11.600 0.726 1.00 0.00 C ATOM 48 O TYR A 5 14.393 11.235 -0.452 1.00 0.00 O ATOM 49 CB TYR A 5 12.214 12.241 1.981 1.00 0.00 C ATOM 50 CG TYR A 5 12.203 10.991 2.890 1.00 0.00 C ATOM 51 CD1 TYR A 5 12.193 9.691 2.366 1.00 0.00 C ATOM 52 CD2 TYR A 5 12.178 11.158 4.276 1.00 0.00 C ATOM 53 CE1 TYR A 5 12.121 8.587 3.214 1.00 0.00 C ATOM 54 CE2 TYR A 5 12.112 10.056 5.123 1.00 0.00 C ATOM 55 CZ TYR A 5 12.060 8.774 4.591 1.00 0.00 C ATOM 56 OH TYR A 5 12.042 7.705 5.443 1.00 0.00 O ATOM 0 H TYR A 5 13.533 13.285 -0.800 1.00 0.00 H new ATOM 0 HA TYR A 5 14.063 13.281 2.011 1.00 0.00 H new ATOM 0 HB2 TYR A 5 11.864 13.074 2.591 1.00 0.00 H new ATOM 0 HB3 TYR A 5 11.462 12.073 1.210 1.00 0.00 H new ATOM 0 HD1 TYR A 5 12.241 9.544 1.297 1.00 0.00 H new ATOM 0 HD2 TYR A 5 12.210 12.153 4.695 1.00 0.00 H new ATOM 0 HE1 TYR A 5 12.113 7.588 2.803 1.00 0.00 H new ATOM 0 HE2 TYR A 5 12.101 10.197 6.194 1.00 0.00 H new ATOM 0 HH TYR A 5 11.999 8.025 6.368 1.00 0.00 H new ATOM 66 N PRO A 6 15.446 11.003 1.523 1.00 0.00 N ATOM 67 CA PRO A 6 16.288 9.821 1.161 1.00 0.00 C ATOM 68 C PRO A 6 16.420 9.224 -0.279 1.00 0.00 C ATOM 69 O PRO A 6 17.416 9.503 -0.953 1.00 0.00 O ATOM 70 CB PRO A 6 15.911 8.854 2.292 1.00 0.00 C ATOM 71 CG PRO A 6 15.584 9.742 3.493 1.00 0.00 C ATOM 72 CD PRO A 6 15.560 11.185 2.984 1.00 0.00 C ATOM 0 HA PRO A 6 17.327 10.139 1.077 1.00 0.00 H new ATOM 0 HB2 PRO A 6 15.055 8.239 2.014 1.00 0.00 H new ATOM 0 HB3 PRO A 6 16.733 8.174 2.518 1.00 0.00 H new ATOM 0 HG2 PRO A 6 14.621 9.469 3.925 1.00 0.00 H new ATOM 0 HG3 PRO A 6 16.331 9.621 4.277 1.00 0.00 H new ATOM 0 HD2 PRO A 6 14.718 11.745 3.391 1.00 0.00 H new ATOM 0 HD3 PRO A 6 16.465 11.727 3.257 1.00 0.00 H new ATOM 80 N LEU A 7 15.442 8.436 -0.752 1.00 0.00 N ATOM 81 CA LEU A 7 15.455 7.855 -2.131 1.00 0.00 C ATOM 82 C LEU A 7 14.333 8.439 -3.062 1.00 0.00 C ATOM 83 O LEU A 7 13.503 7.707 -3.608 1.00 0.00 O ATOM 84 CB LEU A 7 15.430 6.299 -2.029 1.00 0.00 C ATOM 85 CG LEU A 7 16.564 5.590 -1.245 1.00 0.00 C ATOM 86 CD1 LEU A 7 16.352 4.070 -1.241 1.00 0.00 C ATOM 87 CD2 LEU A 7 17.956 5.883 -1.813 1.00 0.00 C ATOM 0 H LEU A 7 14.620 8.177 -0.206 1.00 0.00 H new ATOM 0 HA LEU A 7 16.380 8.152 -2.624 1.00 0.00 H new ATOM 0 HB2 LEU A 7 14.482 6.012 -1.573 1.00 0.00 H new ATOM 0 HB3 LEU A 7 15.429 5.900 -3.044 1.00 0.00 H new ATOM 0 HG LEU A 7 16.519 5.987 -0.231 1.00 0.00 H new ATOM 0 HD11 LEU A 7 17.159 3.592 -0.686 1.00 0.00 H new ATOM 0 HD12 LEU A 7 15.398 3.837 -0.768 1.00 0.00 H new ATOM 0 HD13 LEU A 7 16.349 3.700 -2.266 1.00 0.00 H new ATOM 0 HD21 LEU A 7 18.708 5.359 -1.222 1.00 0.00 H new ATOM 0 HD22 LEU A 7 18.006 5.543 -2.847 1.00 0.00 H new ATOM 0 HD23 LEU A 7 18.147 6.955 -1.774 1.00 0.00 H new ATOM 99 N CYS A 8 14.315 9.767 -3.275 1.00 0.00 N ATOM 100 CA CYS A 8 13.399 10.437 -4.245 1.00 0.00 C ATOM 101 C CYS A 8 13.934 11.828 -4.730 1.00 0.00 C ATOM 102 O CYS A 8 14.780 12.452 -4.082 1.00 0.00 O ATOM 103 CB CYS A 8 11.989 10.544 -3.635 1.00 0.00 C ATOM 104 SG CYS A 8 11.994 11.616 -2.201 1.00 0.00 S ATOM 0 H CYS A 8 14.931 10.415 -2.785 1.00 0.00 H new ATOM 0 HA CYS A 8 13.351 9.818 -5.141 1.00 0.00 H new ATOM 0 HB2 CYS A 8 11.294 10.930 -4.381 1.00 0.00 H new ATOM 0 HB3 CYS A 8 11.634 9.553 -3.352 1.00 0.00 H new ATOM 109 N HIS A 9 13.419 12.335 -5.858 1.00 0.00 N ATOM 110 CA HIS A 9 13.662 13.740 -6.314 1.00 0.00 C ATOM 111 C HIS A 9 12.770 14.837 -5.604 1.00 0.00 C ATOM 112 O HIS A 9 11.710 14.491 -5.072 1.00 0.00 O ATOM 113 CB HIS A 9 13.528 13.768 -7.867 1.00 0.00 C ATOM 114 CG HIS A 9 12.126 13.648 -8.473 1.00 0.00 C ATOM 115 ND1 HIS A 9 11.379 12.481 -8.486 1.00 0.00 N ATOM 116 CD2 HIS A 9 11.375 14.720 -8.974 1.00 0.00 C ATOM 117 CE1 HIS A 9 10.197 12.983 -8.973 1.00 0.00 C ATOM 118 NE2 HIS A 9 10.116 14.290 -9.343 1.00 0.00 N ATOM 0 H HIS A 9 12.823 11.798 -6.488 1.00 0.00 H new ATOM 0 HA HIS A 9 14.671 14.022 -6.012 1.00 0.00 H new ATOM 0 HB2 HIS A 9 13.966 14.701 -8.223 1.00 0.00 H new ATOM 0 HB3 HIS A 9 14.135 12.957 -8.269 1.00 0.00 H new ATOM 0 HD2 HIS A 9 11.730 15.736 -9.059 1.00 0.00 H new ATOM 0 HE1 HIS A 9 9.333 12.341 -9.062 1.00 0.00 H new ATOM 0 HE2 HIS A 9 9.346 14.804 -9.770 1.00 0.00 H new