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 20:sc= 0.096 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=-0.11) USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 9.042 8.858 -2.666 1.00 0.00 N ATOM 19 CA CYS A 2 8.469 10.207 -2.379 1.00 0.00 C ATOM 20 C CYS A 2 8.659 11.282 -3.510 1.00 0.00 C ATOM 21 O CYS A 2 9.105 11.008 -4.628 1.00 0.00 O ATOM 22 CB CYS A 2 9.140 10.618 -1.041 1.00 0.00 C ATOM 23 SG CYS A 2 10.932 10.448 -1.091 1.00 0.00 S ATOM 0 HA CYS A 2 7.382 10.154 -2.321 1.00 0.00 H new ATOM 0 HB2 CYS A 2 8.882 11.652 -0.811 1.00 0.00 H new ATOM 0 HB3 CYS A 2 8.742 10.003 -0.234 1.00 0.00 H new ATOM 28 N CYS A 3 8.356 12.556 -3.219 1.00 0.00 N ATOM 29 CA CYS A 3 9.315 13.662 -3.495 1.00 0.00 C ATOM 30 C CYS A 3 9.883 14.269 -2.154 1.00 0.00 C ATOM 31 O CYS A 3 9.167 14.391 -1.155 1.00 0.00 O ATOM 32 CB CYS A 3 8.608 14.700 -4.384 1.00 0.00 C ATOM 33 SG CYS A 3 7.301 15.562 -3.488 1.00 0.00 S ATOM 0 H CYS A 3 7.475 12.853 -2.800 1.00 0.00 H new ATOM 0 HA CYS A 3 10.188 13.290 -4.032 1.00 0.00 H new ATOM 0 HB2 CYS A 3 9.337 15.423 -4.750 1.00 0.00 H new ATOM 0 HB3 CYS A 3 8.185 14.204 -5.257 1.00 0.00 H new ATOM 0 HG CYS A 3 7.504 15.449 -2.209 1.00 0.00 H new ATOM 38 N GLY A 4 11.176 14.627 -2.112 1.00 0.00 N ATOM 39 CA GLY A 4 11.827 15.240 -0.912 1.00 0.00 C ATOM 40 C GLY A 4 12.098 14.362 0.339 1.00 0.00 C ATOM 41 O GLY A 4 11.793 14.794 1.446 1.00 0.00 O ATOM 0 H GLY A 4 11.811 14.506 -2.901 1.00 0.00 H new ATOM 0 HA2 GLY A 4 12.782 15.655 -1.234 1.00 0.00 H new ATOM 0 HA3 GLY A 4 11.206 16.078 -0.595 1.00 0.00 H new ATOM 45 N TYR A 5 12.665 13.157 0.187 1.00 0.00 N ATOM 46 CA TYR A 5 12.842 12.138 1.280 1.00 0.00 C ATOM 47 C TYR A 5 13.793 10.976 0.750 1.00 0.00 C ATOM 48 O TYR A 5 13.677 10.616 -0.427 1.00 0.00 O ATOM 49 CB TYR A 5 11.428 11.711 1.823 1.00 0.00 C ATOM 50 CG TYR A 5 11.264 10.433 2.662 1.00 0.00 C ATOM 51 CD1 TYR A 5 11.144 9.183 2.046 1.00 0.00 C ATOM 52 CD2 TYR A 5 11.257 10.506 4.057 1.00 0.00 C ATOM 53 CE1 TYR A 5 11.013 8.029 2.811 1.00 0.00 C ATOM 54 CE2 TYR A 5 11.141 9.350 4.823 1.00 0.00 C ATOM 55 CZ TYR A 5 11.008 8.111 4.201 1.00 0.00 C ATOM 56 OH TYR A 5 10.991 6.970 4.960 1.00 0.00 O ATOM 0 H TYR A 5 13.028 12.838 -0.711 1.00 0.00 H new ATOM 0 HA TYR A 5 13.356 12.535 2.156 1.00 0.00 H new ATOM 0 HB2 TYR A 5 11.051 12.539 2.423 1.00 0.00 H new ATOM 0 HB3 TYR A 5 10.768 11.616 0.961 1.00 0.00 H new ATOM 0 HD1 TYR A 5 11.153 9.113 0.968 1.00 0.00 H new ATOM 0 HD2 TYR A 5 11.342 11.466 4.544 1.00 0.00 H new ATOM 0 HE1 TYR A 5 10.915 7.069 2.327 1.00 0.00 H new ATOM 0 HE2 TYR A 5 11.154 9.414 5.901 1.00 0.00 H new ATOM 0 HH TYR A 5 10.991 7.209 5.910 1.00 0.00 H new ATOM 66 N PRO A 6 14.747 10.373 1.535 1.00 0.00 N ATOM 67 CA PRO A 6 15.607 9.222 1.118 1.00 0.00 C ATOM 68 C PRO A 6 16.050 8.962 -0.357 1.00 0.00 C ATOM 69 O PRO A 6 17.035 9.560 -0.799 1.00 0.00 O ATOM 70 CB PRO A 6 14.957 8.106 1.942 1.00 0.00 C ATOM 71 CG PRO A 6 14.592 8.793 3.261 1.00 0.00 C ATOM 72 CD PRO A 6 14.670 10.306 3.009 1.00 0.00 C ATOM 0 HA PRO A 6 16.664 9.408 1.307 1.00 0.00 H new ATOM 0 HB2 PRO A 6 14.076 7.702 1.444 1.00 0.00 H new ATOM 0 HB3 PRO A 6 15.643 7.274 2.100 1.00 0.00 H new ATOM 0 HG2 PRO A 6 13.591 8.506 3.583 1.00 0.00 H new ATOM 0 HG3 PRO A 6 15.279 8.497 4.054 1.00 0.00 H new ATOM 0 HD2 PRO A 6 13.795 10.829 3.395 1.00 0.00 H new ATOM 0 HD3 PRO A 6 15.544 10.753 3.483 1.00 0.00 H new ATOM 80 N LEU A 7 15.368 8.105 -1.127 1.00 0.00 N ATOM 81 CA LEU A 7 15.724 7.840 -2.562 1.00 0.00 C ATOM 82 C LEU A 7 15.236 8.891 -3.630 1.00 0.00 C ATOM 83 O LEU A 7 15.719 8.861 -4.766 1.00 0.00 O ATOM 84 CB LEU A 7 15.273 6.412 -2.993 1.00 0.00 C ATOM 85 CG LEU A 7 15.598 5.203 -2.079 1.00 0.00 C ATOM 86 CD1 LEU A 7 14.905 3.943 -2.618 1.00 0.00 C ATOM 87 CD2 LEU A 7 17.112 4.967 -1.965 1.00 0.00 C ATOM 0 H LEU A 7 14.562 7.573 -0.797 1.00 0.00 H new ATOM 0 HA LEU A 7 16.810 7.935 -2.563 1.00 0.00 H new ATOM 0 HB2 LEU A 7 14.192 6.438 -3.129 1.00 0.00 H new ATOM 0 HB3 LEU A 7 15.713 6.211 -3.970 1.00 0.00 H new ATOM 0 HG LEU A 7 15.224 5.427 -1.080 1.00 0.00 H new ATOM 0 HD11 LEU A 7 15.136 3.096 -1.972 1.00 0.00 H new ATOM 0 HD12 LEU A 7 13.827 4.101 -2.637 1.00 0.00 H new ATOM 0 HD13 LEU A 7 15.259 3.737 -3.628 1.00 0.00 H new ATOM 0 HD21 LEU A 7 17.299 4.111 -1.316 1.00 0.00 H new ATOM 0 HD22 LEU A 7 17.525 4.769 -2.954 1.00 0.00 H new ATOM 0 HD23 LEU A 7 17.588 5.853 -1.544 1.00 0.00 H new ATOM 99 N CYS A 8 14.281 9.782 -3.312 1.00 0.00 N ATOM 100 CA CYS A 8 13.603 10.642 -4.311 1.00 0.00 C ATOM 101 C CYS A 8 14.129 12.114 -4.417 1.00 0.00 C ATOM 102 O CYS A 8 14.644 12.713 -3.467 1.00 0.00 O ATOM 103 CB CYS A 8 12.109 10.590 -3.966 1.00 0.00 C ATOM 104 SG CYS A 8 11.777 11.569 -2.497 1.00 0.00 S ATOM 0 H CYS A 8 13.954 9.930 -2.357 1.00 0.00 H new ATOM 0 HA CYS A 8 13.819 10.252 -5.306 1.00 0.00 H new ATOM 0 HB2 CYS A 8 11.522 10.967 -4.803 1.00 0.00 H new ATOM 0 HB3 CYS A 8 11.802 9.557 -3.801 1.00 0.00 H new ATOM 109 N HIS A 9 13.916 12.723 -5.590 1.00 0.00 N ATOM 110 CA HIS A 9 14.116 14.179 -5.814 1.00 0.00 C ATOM 111 C HIS A 9 13.230 15.158 -4.947 1.00 0.00 C ATOM 112 O HIS A 9 12.049 14.863 -4.754 1.00 0.00 O ATOM 113 CB HIS A 9 13.899 14.464 -7.331 1.00 0.00 C ATOM 114 CG HIS A 9 12.453 14.392 -7.865 1.00 0.00 C ATOM 115 ND1 HIS A 9 11.617 13.284 -7.739 1.00 0.00 N ATOM 116 CD2 HIS A 9 11.715 15.519 -8.252 1.00 0.00 C ATOM 117 CE1 HIS A 9 10.416 13.877 -8.038 1.00 0.00 C ATOM 118 NE2 HIS A 9 10.379 15.194 -8.382 1.00 0.00 N ATOM 0 H HIS A 9 13.598 12.225 -6.422 1.00 0.00 H new ATOM 0 HA HIS A 9 15.131 14.394 -5.481 1.00 0.00 H new ATOM 0 HB2 HIS A 9 14.289 15.459 -7.546 1.00 0.00 H new ATOM 0 HB3 HIS A 9 14.503 13.755 -7.897 1.00 0.00 H new ATOM 0 HD2 HIS A 9 12.131 16.501 -8.424 1.00 0.00 H new ATOM 0 HE1 HIS A 9 9.503 13.301 -8.001 1.00 0.00 H new ATOM 0 HE2 HIS A 9 9.588 15.776 -8.658 1.00 0.00 H new