USER MOD reduce.3.24.130724 H: found=0, std=0, add=65, rem=0, adj=4 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 -34:sc= 0.444 USER MOD Set 1.2: A 11 HIS : no HE2:sc= 0.418 K(o=0.86,f=-0.26) USER MOD Single : A 4 CYS SG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ -167:sc= -0.0336 (180deg=-0.203) USER MOD ----------------------------------------------------------------- ATOM 22 N VAL A 3 2.062 -2.781 -5.824 1.00 0.00 N ATOM 23 CA VAL A 3 1.102 -2.068 -4.999 1.00 0.00 C ATOM 24 C VAL A 3 0.671 -2.943 -3.828 1.00 0.00 C ATOM 25 O VAL A 3 0.266 -4.090 -4.013 1.00 0.00 O ATOM 26 CB VAL A 3 -0.150 -1.647 -5.790 1.00 0.00 C ATOM 27 CG1 VAL A 3 -0.980 -0.651 -4.993 1.00 0.00 C ATOM 28 CG2 VAL A 3 0.230 -1.071 -7.147 1.00 0.00 C ATOM 0 HA VAL A 3 1.598 -1.166 -4.642 1.00 0.00 H new ATOM 0 HB VAL A 3 -0.756 -2.537 -5.961 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.860 -0.367 -5.570 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -1.294 -1.108 -4.054 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -0.382 0.236 -4.783 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -0.673 -0.782 -7.685 1.00 0.00 H new ATOM 0 HG22 VAL A 3 0.865 -0.196 -7.006 1.00 0.00 H new ATOM 0 HG23 VAL A 3 0.771 -1.822 -7.723 1.00 0.00 H new ATOM 38 N CYS A 4 0.763 -2.398 -2.633 1.00 0.00 N ATOM 39 CA CYS A 4 0.385 -3.122 -1.432 1.00 0.00 C ATOM 40 C CYS A 4 -0.820 -2.461 -0.778 1.00 0.00 C ATOM 41 O CYS A 4 -0.760 -1.301 -0.381 1.00 0.00 O ATOM 42 CB CYS A 4 1.549 -3.152 -0.438 1.00 0.00 C ATOM 43 SG CYS A 4 3.121 -3.773 -1.125 1.00 0.00 S ATOM 0 H CYS A 4 1.098 -1.450 -2.465 1.00 0.00 H new ATOM 0 HA CYS A 4 0.129 -4.143 -1.714 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.708 -2.144 -0.055 1.00 0.00 H new ATOM 0 HB3 CYS A 4 1.268 -3.775 0.411 1.00 0.00 H new ATOM 0 HG CYS A 4 4.036 -3.753 -0.202 1.00 0.00 H new ATOM 48 N CYS A 5 -1.905 -3.196 -0.656 1.00 0.00 N ATOM 49 CA CYS A 5 -3.110 -2.671 -0.039 1.00 0.00 C ATOM 50 C CYS A 5 -3.326 -3.335 1.312 1.00 0.00 C ATOM 51 O CYS A 5 -3.311 -4.559 1.420 1.00 0.00 O ATOM 52 CB CYS A 5 -4.316 -2.894 -0.955 1.00 0.00 C ATOM 53 SG CYS A 5 -4.120 -2.171 -2.620 1.00 0.00 S ATOM 0 H CYS A 5 -1.980 -4.162 -0.976 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.996 -1.598 0.114 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.493 -3.965 -1.053 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -5.201 -2.466 -0.485 1.00 0.00 H new ATOM 58 N GLY A 6 -3.493 -2.520 2.341 1.00 0.00 N ATOM 59 CA GLY A 6 -3.677 -3.049 3.679 1.00 0.00 C ATOM 60 C GLY A 6 -4.972 -2.604 4.328 1.00 0.00 C ATOM 61 O GLY A 6 -6.050 -3.078 3.972 1.00 0.00 O ATOM 0 H GLY A 6 -3.505 -1.502 2.276 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -3.655 -4.138 3.638 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -2.840 -2.737 4.304 1.00 0.00 H new ATOM 65 N TYR A 7 -4.851 -1.702 5.299 1.00 0.00 N ATOM 66 CA TYR A 7 -5.991 -1.173 6.052 1.00 0.00 C ATOM 67 C TYR A 7 -6.882 -0.258 5.205 1.00 0.00 C ATOM 68 O TYR A 7 -7.114 0.897 5.555 1.00 0.00 O ATOM 69 CB TYR A 7 -5.494 -0.435 7.305 1.00 0.00 C ATOM 70 CG TYR A 7 -4.230 0.382 7.097 1.00 0.00 C ATOM 71 CD1 TYR A 7 -4.158 1.369 6.119 1.00 0.00 C ATOM 72 CD2 TYR A 7 -3.109 0.165 7.887 1.00 0.00 C ATOM 73 CE1 TYR A 7 -3.006 2.111 5.935 1.00 0.00 C ATOM 74 CE2 TYR A 7 -1.954 0.903 7.709 1.00 0.00 C ATOM 75 CZ TYR A 7 -1.908 1.874 6.732 1.00 0.00 C ATOM 76 OH TYR A 7 -0.758 2.610 6.550 1.00 0.00 O ATOM 0 H TYR A 7 -3.954 -1.313 5.589 1.00 0.00 H new ATOM 0 HA TYR A 7 -6.607 -2.021 6.350 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -6.285 0.227 7.659 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -5.313 -1.166 8.093 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -5.017 1.559 5.493 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -3.140 -0.594 8.654 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -2.967 2.873 5.170 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -1.092 0.720 8.333 1.00 0.00 H new ATOM 0 HH TYR A 7 -0.651 2.820 5.599 1.00 0.00 H new ATOM 86 N LYS A 8 -7.371 -0.798 4.093 1.00 0.00 N ATOM 87 CA LYS A 8 -8.240 -0.072 3.165 1.00 0.00 C ATOM 88 C LYS A 8 -7.496 1.093 2.528 1.00 0.00 C ATOM 89 O LYS A 8 -8.091 2.098 2.142 1.00 0.00 O ATOM 90 CB LYS A 8 -9.507 0.431 3.871 1.00 0.00 C ATOM 91 CG LYS A 8 -10.375 -0.682 4.436 1.00 0.00 C ATOM 92 CD LYS A 8 -11.594 -0.124 5.153 1.00 0.00 C ATOM 93 CE LYS A 8 -12.461 -1.234 5.728 1.00 0.00 C ATOM 94 NZ LYS A 8 -12.983 -2.138 4.665 1.00 0.00 N ATOM 0 H LYS A 8 -7.176 -1.757 3.806 1.00 0.00 H new ATOM 0 HA LYS A 8 -8.539 -0.766 2.380 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -9.219 1.102 4.681 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -10.097 1.017 3.166 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -10.695 -1.341 3.629 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -9.789 -1.287 5.128 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -11.273 0.540 5.955 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -12.183 0.476 4.459 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -11.880 -1.814 6.445 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -13.296 -0.796 6.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -13.735 -2.739 5.059 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -13.367 -1.569 3.884 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -12.211 -2.738 4.310 1.00 0.00 H new ATOM 108 N LEU A 9 -6.189 0.937 2.406 1.00 0.00 N ATOM 109 CA LEU A 9 -5.345 1.952 1.808 1.00 0.00 C ATOM 110 C LEU A 9 -4.145 1.282 1.159 1.00 0.00 C ATOM 111 O LEU A 9 -3.461 0.467 1.785 1.00 0.00 O ATOM 112 CB LEU A 9 -4.897 2.967 2.863 1.00 0.00 C ATOM 113 CG LEU A 9 -4.136 4.182 2.325 1.00 0.00 C ATOM 114 CD1 LEU A 9 -4.973 4.928 1.296 1.00 0.00 C ATOM 115 CD2 LEU A 9 -3.750 5.111 3.466 1.00 0.00 C ATOM 0 H LEU A 9 -5.686 0.106 2.718 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.909 2.491 1.047 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -5.777 3.320 3.400 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -4.265 2.456 3.589 1.00 0.00 H new ATOM 0 HG LEU A 9 -3.227 3.830 1.838 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -4.414 5.788 0.926 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -5.206 4.262 0.465 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.899 5.269 1.759 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -3.210 5.970 3.069 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -4.650 5.453 3.977 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -3.113 4.576 4.171 1.00 0.00 H new ATOM 127 N CYS A 10 -3.913 1.598 -0.101 1.00 0.00 N ATOM 128 CA CYS A 10 -2.816 1.007 -0.844 1.00 0.00 C ATOM 129 C CYS A 10 -1.579 1.899 -0.814 1.00 0.00 C ATOM 130 O CYS A 10 -1.673 3.125 -0.852 1.00 0.00 O ATOM 131 CB CYS A 10 -3.249 0.732 -2.285 1.00 0.00 C ATOM 132 SG CYS A 10 -4.776 -0.259 -2.418 1.00 0.00 S ATOM 0 H CYS A 10 -4.473 2.264 -0.634 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.551 0.063 -0.367 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.398 1.682 -2.798 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.443 0.213 -2.804 1.00 0.00 H new ATOM 137 N HIS A 11 -0.421 1.265 -0.746 1.00 0.00 N ATOM 138 CA HIS A 11 0.858 1.959 -0.717 1.00 0.00 C ATOM 139 C HIS A 11 1.807 1.281 -1.693 1.00 0.00 C ATOM 140 O HIS A 11 1.812 0.055 -1.797 1.00 0.00 O ATOM 141 CB HIS A 11 1.466 1.934 0.692 1.00 0.00 C ATOM 142 CG HIS A 11 0.643 2.636 1.728 1.00 0.00 C ATOM 143 ND1 HIS A 11 0.357 3.986 1.681 1.00 0.00 N ATOM 144 CD2 HIS A 11 0.040 2.165 2.846 1.00 0.00 C ATOM 145 CE1 HIS A 11 -0.383 4.312 2.724 1.00 0.00 C ATOM 146 NE2 HIS A 11 -0.588 3.226 3.445 1.00 0.00 N ATOM 0 H HIS A 11 -0.340 0.249 -0.709 1.00 0.00 H new ATOM 0 HA HIS A 11 0.701 3.000 -1.001 1.00 0.00 H new ATOM 0 HB2 HIS A 11 1.606 0.897 0.997 1.00 0.00 H new ATOM 0 HB3 HIS A 11 2.454 2.392 0.657 1.00 0.00 H new ATOM 0 HD1 HIS A 11 0.669 4.630 0.954 1.00 0.00 H new ATOM 0 HD2 HIS A 11 0.052 1.144 3.199 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -0.757 5.300 2.949 1.00 0.00 H new