USER MOD reduce.3.24.130724 H: found=0, std=0, add=65, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 64 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 4 CYS SG : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ -164:sc= -0.0518 (180deg=-0.294) USER MOD Single : A 11 HIS : no HD1:sc= -0.153 K(o=-0.15,f=-0.75) USER MOD ----------------------------------------------------------------- ATOM 22 N VAL A 3 2.095 -2.264 -5.930 1.00 0.00 N ATOM 23 CA VAL A 3 1.215 -1.606 -4.978 1.00 0.00 C ATOM 24 C VAL A 3 0.758 -2.613 -3.935 1.00 0.00 C ATOM 25 O VAL A 3 0.429 -3.752 -4.264 1.00 0.00 O ATOM 26 CB VAL A 3 -0.025 -0.998 -5.669 1.00 0.00 C ATOM 27 CG1 VAL A 3 -0.781 -0.081 -4.718 1.00 0.00 C ATOM 28 CG2 VAL A 3 0.370 -0.252 -6.937 1.00 0.00 C ATOM 0 HA VAL A 3 1.775 -0.796 -4.511 1.00 0.00 H new ATOM 0 HB VAL A 3 -0.688 -1.816 -5.950 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.650 0.335 -5.228 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -1.109 -0.650 -3.848 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -0.127 0.729 -4.397 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -0.521 0.167 -7.405 1.00 0.00 H new ATOM 0 HG22 VAL A 3 1.060 0.553 -6.685 1.00 0.00 H new ATOM 0 HG23 VAL A 3 0.853 -0.941 -7.629 1.00 0.00 H new ATOM 38 N CYS A 4 0.755 -2.201 -2.683 1.00 0.00 N ATOM 39 CA CYS A 4 0.355 -3.077 -1.598 1.00 0.00 C ATOM 40 C CYS A 4 -0.740 -2.417 -0.772 1.00 0.00 C ATOM 41 O CYS A 4 -0.607 -1.268 -0.360 1.00 0.00 O ATOM 42 CB CYS A 4 1.569 -3.396 -0.722 1.00 0.00 C ATOM 43 SG CYS A 4 2.995 -4.074 -1.645 1.00 0.00 S ATOM 0 H CYS A 4 1.026 -1.262 -2.390 1.00 0.00 H new ATOM 0 HA CYS A 4 -0.037 -4.007 -2.010 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.881 -2.487 -0.207 1.00 0.00 H new ATOM 0 HB3 CYS A 4 1.273 -4.111 0.045 1.00 0.00 H new ATOM 0 HG CYS A 4 3.972 -4.310 -0.821 1.00 0.00 H new ATOM 48 N CYS A 5 -1.825 -3.134 -0.533 1.00 0.00 N ATOM 49 CA CYS A 5 -2.929 -2.594 0.237 1.00 0.00 C ATOM 50 C CYS A 5 -2.913 -3.174 1.643 1.00 0.00 C ATOM 51 O CYS A 5 -2.982 -4.388 1.826 1.00 0.00 O ATOM 52 CB CYS A 5 -4.259 -2.902 -0.458 1.00 0.00 C ATOM 53 SG CYS A 5 -4.303 -2.413 -2.216 1.00 0.00 S ATOM 0 H CYS A 5 -1.964 -4.090 -0.861 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.820 -1.512 0.305 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.458 -3.971 -0.383 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -5.062 -2.390 0.072 1.00 0.00 H new ATOM 58 N GLY A 6 -2.795 -2.296 2.626 1.00 0.00 N ATOM 59 CA GLY A 6 -2.742 -2.727 4.008 1.00 0.00 C ATOM 60 C GLY A 6 -4.011 -2.419 4.778 1.00 0.00 C ATOM 61 O GLY A 6 -5.055 -3.029 4.550 1.00 0.00 O ATOM 0 H GLY A 6 -2.735 -1.287 2.491 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -2.557 -3.801 4.040 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -1.899 -2.243 4.501 1.00 0.00 H new ATOM 65 N TYR A 7 -3.904 -1.469 5.704 1.00 0.00 N ATOM 66 CA TYR A 7 -5.020 -1.049 6.553 1.00 0.00 C ATOM 67 C TYR A 7 -6.080 -0.263 5.774 1.00 0.00 C ATOM 68 O TYR A 7 -6.398 0.875 6.112 1.00 0.00 O ATOM 69 CB TYR A 7 -4.494 -0.225 7.739 1.00 0.00 C ATOM 70 CG TYR A 7 -3.355 0.722 7.396 1.00 0.00 C ATOM 71 CD1 TYR A 7 -3.483 1.679 6.395 1.00 0.00 C ATOM 72 CD2 TYR A 7 -2.147 0.647 8.077 1.00 0.00 C ATOM 73 CE1 TYR A 7 -2.443 2.534 6.086 1.00 0.00 C ATOM 74 CE2 TYR A 7 -1.102 1.499 7.774 1.00 0.00 C ATOM 75 CZ TYR A 7 -1.254 2.440 6.777 1.00 0.00 C ATOM 76 OH TYR A 7 -0.215 3.288 6.470 1.00 0.00 O ATOM 0 H TYR A 7 -3.037 -0.965 5.889 1.00 0.00 H new ATOM 0 HA TYR A 7 -5.508 -1.949 6.927 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -5.318 0.354 8.156 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -4.158 -0.908 8.519 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -4.412 1.755 5.850 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -2.022 -0.090 8.857 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -2.561 3.273 5.307 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -0.170 1.428 8.316 1.00 0.00 H new ATOM 0 HH TYR A 7 0.550 3.091 7.050 1.00 0.00 H new ATOM 86 N LYS A 8 -6.615 -0.894 4.733 1.00 0.00 N ATOM 87 CA LYS A 8 -7.641 -0.296 3.875 1.00 0.00 C ATOM 88 C LYS A 8 -7.067 0.880 3.096 1.00 0.00 C ATOM 89 O LYS A 8 -7.765 1.841 2.781 1.00 0.00 O ATOM 90 CB LYS A 8 -8.874 0.149 4.681 1.00 0.00 C ATOM 91 CG LYS A 8 -9.786 -0.990 5.126 1.00 0.00 C ATOM 92 CD LYS A 8 -9.150 -1.846 6.213 1.00 0.00 C ATOM 93 CE LYS A 8 -10.100 -2.932 6.694 1.00 0.00 C ATOM 94 NZ LYS A 8 -11.335 -2.361 7.299 1.00 0.00 N ATOM 0 H LYS A 8 -6.350 -1.839 4.457 1.00 0.00 H new ATOM 0 HA LYS A 8 -7.965 -1.064 3.172 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -8.538 0.694 5.563 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -9.454 0.847 4.077 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -10.726 -0.578 5.494 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -10.027 -1.617 4.267 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -8.237 -2.303 5.830 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -8.862 -1.214 7.053 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -10.370 -3.575 5.856 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -9.593 -3.559 7.427 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -11.823 -3.096 7.850 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -11.081 -1.570 7.925 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -11.964 -2.018 6.545 1.00 0.00 H new ATOM 108 N LEU A 9 -5.789 0.780 2.777 1.00 0.00 N ATOM 109 CA LEU A 9 -5.096 1.807 2.024 1.00 0.00 C ATOM 110 C LEU A 9 -3.980 1.162 1.219 1.00 0.00 C ATOM 111 O LEU A 9 -3.177 0.398 1.757 1.00 0.00 O ATOM 112 CB LEU A 9 -4.525 2.875 2.963 1.00 0.00 C ATOM 113 CG LEU A 9 -3.815 4.042 2.272 1.00 0.00 C ATOM 114 CD1 LEU A 9 -4.787 4.821 1.398 1.00 0.00 C ATOM 115 CD2 LEU A 9 -3.172 4.957 3.303 1.00 0.00 C ATOM 0 H LEU A 9 -5.204 -0.015 3.033 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.800 2.295 1.350 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -5.338 3.274 3.570 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -3.823 2.397 3.646 1.00 0.00 H new ATOM 0 HG LEU A 9 -3.031 3.637 1.632 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -4.262 5.646 0.916 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -5.201 4.160 0.637 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.595 5.216 2.014 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -2.671 5.782 2.796 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -3.940 5.353 3.968 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.443 4.393 3.886 1.00 0.00 H new ATOM 127 N CYS A 10 -3.945 1.451 -0.068 1.00 0.00 N ATOM 128 CA CYS A 10 -2.933 0.882 -0.936 1.00 0.00 C ATOM 129 C CYS A 10 -1.758 1.837 -1.097 1.00 0.00 C ATOM 130 O CYS A 10 -1.934 3.033 -1.329 1.00 0.00 O ATOM 131 CB CYS A 10 -3.532 0.531 -2.298 1.00 0.00 C ATOM 132 SG CYS A 10 -5.024 -0.513 -2.195 1.00 0.00 S ATOM 0 H CYS A 10 -4.604 2.075 -0.534 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.564 -0.034 -0.475 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.780 1.453 -2.825 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.779 0.016 -2.894 1.00 0.00 H new ATOM 137 N HIS A 11 -0.565 1.296 -0.960 1.00 0.00 N ATOM 138 CA HIS A 11 0.662 2.061 -1.075 1.00 0.00 C ATOM 139 C HIS A 11 1.746 1.158 -1.644 1.00 0.00 C ATOM 140 O HIS A 11 1.879 0.016 -1.218 1.00 0.00 O ATOM 141 CB HIS A 11 1.070 2.594 0.308 1.00 0.00 C ATOM 142 CG HIS A 11 2.274 3.493 0.308 1.00 0.00 C ATOM 143 ND1 HIS A 11 3.556 3.054 0.046 1.00 0.00 N ATOM 144 CD2 HIS A 11 2.377 4.823 0.548 1.00 0.00 C ATOM 145 CE1 HIS A 11 4.394 4.072 0.125 1.00 0.00 C ATOM 146 NE2 HIS A 11 3.703 5.156 0.427 1.00 0.00 N ATOM 0 H HIS A 11 -0.417 0.306 -0.764 1.00 0.00 H new ATOM 0 HA HIS A 11 0.517 2.912 -1.740 1.00 0.00 H new ATOM 0 HB2 HIS A 11 0.228 3.139 0.735 1.00 0.00 H new ATOM 0 HB3 HIS A 11 1.267 1.747 0.965 1.00 0.00 H new ATOM 0 HD2 HIS A 11 1.567 5.495 0.789 1.00 0.00 H new ATOM 0 HE1 HIS A 11 5.462 4.026 -0.031 1.00 0.00 H new ATOM 0 HE2 HIS A 11 4.092 6.091 0.551 1.00 0.00 H new