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 Set 1.1: A 7 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 11 HIS : no HD1:sc= -0.916 K(o=-0.92,f=0.66) USER MOD Single : A 4 CYS SG : rot 180:sc=-0.00642 USER MOD Single : A 8 LYS NZ :NH3+ 158:sc= -0.167 (180deg=-0.86) USER MOD ----------------------------------------------------------------- ATOM 22 N VAL A 3 2.139 -2.183 -5.879 1.00 0.00 N ATOM 23 CA VAL A 3 1.160 -1.597 -4.981 1.00 0.00 C ATOM 24 C VAL A 3 0.705 -2.635 -3.969 1.00 0.00 C ATOM 25 O VAL A 3 0.408 -3.775 -4.322 1.00 0.00 O ATOM 26 CB VAL A 3 -0.068 -1.054 -5.737 1.00 0.00 C ATOM 27 CG1 VAL A 3 -0.949 -0.226 -4.813 1.00 0.00 C ATOM 28 CG2 VAL A 3 0.357 -0.241 -6.950 1.00 0.00 C ATOM 0 HA VAL A 3 1.641 -0.760 -4.476 1.00 0.00 H new ATOM 0 HB VAL A 3 -0.651 -1.905 -6.089 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.810 0.147 -5.368 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -1.292 -0.846 -3.985 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -0.377 0.616 -4.422 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -0.528 0.131 -7.467 1.00 0.00 H new ATOM 0 HG22 VAL A 3 0.970 0.601 -6.627 1.00 0.00 H new ATOM 0 HG23 VAL A 3 0.934 -0.871 -7.627 1.00 0.00 H new ATOM 38 N CYS A 4 0.669 -2.237 -2.715 1.00 0.00 N ATOM 39 CA CYS A 4 0.270 -3.126 -1.641 1.00 0.00 C ATOM 40 C CYS A 4 -0.797 -2.459 -0.781 1.00 0.00 C ATOM 41 O CYS A 4 -0.651 -1.305 -0.382 1.00 0.00 O ATOM 42 CB CYS A 4 1.488 -3.482 -0.785 1.00 0.00 C ATOM 43 SG CYS A 4 2.906 -4.135 -1.731 1.00 0.00 S ATOM 0 H CYS A 4 0.914 -1.295 -2.411 1.00 0.00 H new ATOM 0 HA CYS A 4 -0.144 -4.039 -2.068 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.808 -2.593 -0.241 1.00 0.00 H new ATOM 0 HB3 CYS A 4 1.191 -4.221 -0.041 1.00 0.00 H new ATOM 0 HG CYS A 4 3.884 -4.403 -0.917 1.00 0.00 H new ATOM 48 N CYS A 5 -1.866 -3.182 -0.496 1.00 0.00 N ATOM 49 CA CYS A 5 -2.945 -2.649 0.314 1.00 0.00 C ATOM 50 C CYS A 5 -2.865 -3.229 1.716 1.00 0.00 C ATOM 51 O CYS A 5 -2.840 -4.447 1.893 1.00 0.00 O ATOM 52 CB CYS A 5 -4.295 -2.971 -0.326 1.00 0.00 C ATOM 53 SG CYS A 5 -4.425 -2.460 -2.072 1.00 0.00 S ATOM 0 H CYS A 5 -2.009 -4.140 -0.814 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.847 -1.565 0.375 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.472 -4.044 -0.258 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -5.083 -2.481 0.246 1.00 0.00 H new ATOM 58 N GLY A 6 -2.796 -2.355 2.702 1.00 0.00 N ATOM 59 CA GLY A 6 -2.692 -2.800 4.081 1.00 0.00 C ATOM 60 C GLY A 6 -3.810 -2.278 4.961 1.00 0.00 C ATOM 61 O GLY A 6 -4.919 -2.807 4.946 1.00 0.00 O ATOM 0 H GLY A 6 -2.810 -1.343 2.578 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -2.697 -3.890 4.106 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -1.735 -2.476 4.490 1.00 0.00 H new ATOM 65 N TYR A 7 -3.503 -1.240 5.733 1.00 0.00 N ATOM 66 CA TYR A 7 -4.458 -0.615 6.645 1.00 0.00 C ATOM 67 C TYR A 7 -5.528 0.172 5.887 1.00 0.00 C ATOM 68 O TYR A 7 -5.618 1.392 6.007 1.00 0.00 O ATOM 69 CB TYR A 7 -3.722 0.287 7.652 1.00 0.00 C ATOM 70 CG TYR A 7 -2.536 1.049 7.079 1.00 0.00 C ATOM 71 CD1 TYR A 7 -2.664 1.861 5.956 1.00 0.00 C ATOM 72 CD2 TYR A 7 -1.283 0.952 7.672 1.00 0.00 C ATOM 73 CE1 TYR A 7 -1.583 2.550 5.444 1.00 0.00 C ATOM 74 CE2 TYR A 7 -0.196 1.640 7.164 1.00 0.00 C ATOM 75 CZ TYR A 7 -0.352 2.437 6.052 1.00 0.00 C ATOM 76 OH TYR A 7 0.730 3.124 5.543 1.00 0.00 O ATOM 0 H TYR A 7 -2.580 -0.806 5.744 1.00 0.00 H new ATOM 0 HA TYR A 7 -4.967 -1.407 7.194 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -4.433 1.004 8.063 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -3.374 -0.328 8.482 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.627 1.954 5.476 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -1.156 0.329 8.545 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -1.702 3.175 4.571 1.00 0.00 H new ATOM 0 HE2 TYR A 7 0.771 1.553 7.637 1.00 0.00 H new ATOM 0 HH TYR A 7 1.523 2.936 6.088 1.00 0.00 H new ATOM 86 N LYS A 8 -6.306 -0.562 5.092 1.00 0.00 N ATOM 87 CA LYS A 8 -7.385 -0.020 4.251 1.00 0.00 C ATOM 88 C LYS A 8 -6.869 1.118 3.373 1.00 0.00 C ATOM 89 O LYS A 8 -7.586 2.069 3.055 1.00 0.00 O ATOM 90 CB LYS A 8 -8.614 0.420 5.080 1.00 0.00 C ATOM 91 CG LYS A 8 -8.427 1.697 5.882 1.00 0.00 C ATOM 92 CD LYS A 8 -9.738 2.203 6.456 1.00 0.00 C ATOM 93 CE LYS A 8 -9.557 3.571 7.091 1.00 0.00 C ATOM 94 NZ LYS A 8 -8.967 4.547 6.130 1.00 0.00 N ATOM 0 H LYS A 8 -6.205 -1.574 5.009 1.00 0.00 H new ATOM 0 HA LYS A 8 -7.722 -0.827 3.601 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -9.459 0.554 4.405 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -8.878 -0.386 5.765 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -7.722 1.516 6.693 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -7.989 2.465 5.244 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -10.488 2.260 5.667 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -10.111 1.498 7.200 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -10.521 3.941 7.441 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -8.912 3.485 7.965 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -9.192 5.515 6.436 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -7.935 4.425 6.101 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -9.362 4.383 5.182 1.00 0.00 H new ATOM 108 N LEU A 9 -5.614 0.990 2.975 1.00 0.00 N ATOM 109 CA LEU A 9 -4.964 1.964 2.125 1.00 0.00 C ATOM 110 C LEU A 9 -3.892 1.270 1.301 1.00 0.00 C ATOM 111 O LEU A 9 -3.060 0.530 1.842 1.00 0.00 O ATOM 112 CB LEU A 9 -4.345 3.088 2.963 1.00 0.00 C ATOM 113 CG LEU A 9 -3.670 4.206 2.163 1.00 0.00 C ATOM 114 CD1 LEU A 9 -4.685 4.933 1.294 1.00 0.00 C ATOM 115 CD2 LEU A 9 -2.971 5.180 3.098 1.00 0.00 C ATOM 0 H LEU A 9 -5.019 0.204 3.235 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.705 2.409 1.461 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -5.126 3.528 3.583 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -3.609 2.652 3.638 1.00 0.00 H new ATOM 0 HG LEU A 9 -2.922 3.757 1.510 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -4.185 5.723 0.734 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -5.140 4.228 0.599 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.458 5.370 1.926 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -2.496 5.968 2.514 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -3.701 5.621 3.776 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.213 4.650 3.675 1.00 0.00 H new ATOM 127 N CYS A 10 -3.918 1.490 0.002 1.00 0.00 N ATOM 128 CA CYS A 10 -2.951 0.873 -0.884 1.00 0.00 C ATOM 129 C CYS A 10 -1.787 1.823 -1.141 1.00 0.00 C ATOM 130 O CYS A 10 -1.985 3.004 -1.412 1.00 0.00 O ATOM 131 CB CYS A 10 -3.617 0.471 -2.200 1.00 0.00 C ATOM 132 SG CYS A 10 -5.113 -0.549 -1.985 1.00 0.00 S ATOM 0 H CYS A 10 -4.598 2.091 -0.464 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.563 -0.026 -0.406 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.879 1.372 -2.754 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.898 -0.078 -2.808 1.00 0.00 H new ATOM 137 N HIS A 11 -0.580 1.295 -1.047 1.00 0.00 N ATOM 138 CA HIS A 11 0.628 2.078 -1.265 1.00 0.00 C ATOM 139 C HIS A 11 1.735 1.177 -1.798 1.00 0.00 C ATOM 140 O HIS A 11 1.749 -0.017 -1.510 1.00 0.00 O ATOM 141 CB HIS A 11 1.078 2.791 0.028 1.00 0.00 C ATOM 142 CG HIS A 11 1.374 1.891 1.203 1.00 0.00 C ATOM 143 ND1 HIS A 11 1.846 2.371 2.410 1.00 0.00 N ATOM 144 CD2 HIS A 11 1.263 0.547 1.362 1.00 0.00 C ATOM 145 CE1 HIS A 11 2.010 1.367 3.251 1.00 0.00 C ATOM 146 NE2 HIS A 11 1.662 0.251 2.640 1.00 0.00 N ATOM 0 H HIS A 11 -0.407 0.316 -0.819 1.00 0.00 H new ATOM 0 HA HIS A 11 0.410 2.850 -2.003 1.00 0.00 H new ATOM 0 HB2 HIS A 11 1.972 3.375 -0.193 1.00 0.00 H new ATOM 0 HB3 HIS A 11 0.301 3.497 0.321 1.00 0.00 H new ATOM 0 HD2 HIS A 11 0.923 -0.159 0.619 1.00 0.00 H new ATOM 0 HE1 HIS A 11 2.368 1.446 4.267 1.00 0.00 H new ATOM 0 HE2 HIS A 11 1.686 -0.682 3.052 1.00 0.00 H new