USER MOD reduce.3.24.130724 H: found=0, std=0, add=56, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 55 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= 0.382 USER MOD Set 1.2: A 8 LYS NZ :NH3+ -132:sc= 0.572 (180deg=0) USER MOD Single : A 4 CYS SG : rot 180:sc= 0 USER MOD Single : A 11 HIS : no HE2:sc= 0.998 K(o=1,f=-3.2!) USER MOD ----------------------------------------------------------------- ATOM 40 N CYS A 4 -2.569 3.246 0.591 1.00 0.00 N ATOM 41 CA CYS A 4 -3.362 2.282 -0.149 1.00 0.00 C ATOM 42 C CYS A 4 -2.667 0.928 -0.169 1.00 0.00 C ATOM 43 O CYS A 4 -1.893 0.622 -1.080 1.00 0.00 O ATOM 44 CB CYS A 4 -3.624 2.774 -1.578 1.00 0.00 C ATOM 45 SG CYS A 4 -4.895 4.081 -1.706 1.00 0.00 S ATOM 0 HA CYS A 4 -4.323 2.172 0.353 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.690 3.150 -1.997 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.929 1.926 -2.191 1.00 0.00 H new ATOM 0 HG CYS A 4 -5.038 4.427 -2.951 1.00 0.00 H new ATOM 50 N CYS A 5 -2.942 0.119 0.842 1.00 0.00 N ATOM 51 CA CYS A 5 -2.347 -1.202 0.933 1.00 0.00 C ATOM 52 C CYS A 5 -3.104 -2.159 0.018 1.00 0.00 C ATOM 53 O CYS A 5 -4.182 -2.636 0.361 1.00 0.00 O ATOM 54 CB CYS A 5 -2.369 -1.702 2.380 1.00 0.00 C ATOM 55 SG CYS A 5 -1.116 -2.977 2.736 1.00 0.00 S ATOM 0 H CYS A 5 -3.572 0.355 1.609 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.306 -1.152 0.614 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.214 -0.856 3.049 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.357 -2.105 2.600 1.00 0.00 H new ATOM 60 N GLY A 6 -2.543 -2.401 -1.162 1.00 0.00 N ATOM 61 CA GLY A 6 -3.182 -3.272 -2.133 1.00 0.00 C ATOM 62 C GLY A 6 -2.904 -4.740 -1.887 1.00 0.00 C ATOM 63 O GLY A 6 -3.320 -5.301 -0.876 1.00 0.00 O ATOM 0 H GLY A 6 -1.652 -2.007 -1.465 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -4.259 -3.103 -2.110 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -2.839 -3.006 -3.133 1.00 0.00 H new ATOM 67 N TYR A 7 -2.197 -5.358 -2.824 1.00 0.00 N ATOM 68 CA TYR A 7 -1.847 -6.766 -2.740 1.00 0.00 C ATOM 69 C TYR A 7 -0.768 -6.991 -1.686 1.00 0.00 C ATOM 70 O TYR A 7 0.380 -7.284 -2.008 1.00 0.00 O ATOM 71 CB TYR A 7 -1.387 -7.295 -4.108 1.00 0.00 C ATOM 72 CG TYR A 7 -1.029 -8.767 -4.097 1.00 0.00 C ATOM 73 CD1 TYR A 7 -1.919 -9.712 -3.601 1.00 0.00 C ATOM 74 CD2 TYR A 7 0.207 -9.206 -4.554 1.00 0.00 C ATOM 75 CE1 TYR A 7 -1.585 -11.051 -3.559 1.00 0.00 C ATOM 76 CE2 TYR A 7 0.545 -10.544 -4.522 1.00 0.00 C ATOM 77 CZ TYR A 7 -0.353 -11.462 -4.020 1.00 0.00 C ATOM 78 OH TYR A 7 -0.012 -12.794 -3.958 1.00 0.00 O ATOM 0 H TYR A 7 -1.851 -4.895 -3.664 1.00 0.00 H new ATOM 0 HA TYR A 7 -2.737 -7.320 -2.442 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -2.178 -7.127 -4.838 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -0.521 -6.721 -4.438 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -2.887 -9.394 -3.243 1.00 0.00 H new ATOM 0 HD2 TYR A 7 0.915 -8.488 -4.941 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -2.286 -11.773 -3.167 1.00 0.00 H new ATOM 0 HE2 TYR A 7 1.507 -10.870 -4.888 1.00 0.00 H new ATOM 0 HH TYR A 7 0.889 -12.918 -4.324 1.00 0.00 H new ATOM 88 N LYS A 8 -1.171 -6.818 -0.433 1.00 0.00 N ATOM 89 CA LYS A 8 -0.311 -6.972 0.753 1.00 0.00 C ATOM 90 C LYS A 8 0.898 -6.037 0.696 1.00 0.00 C ATOM 91 O LYS A 8 1.916 -6.264 1.350 1.00 0.00 O ATOM 92 CB LYS A 8 0.122 -8.446 0.945 1.00 0.00 C ATOM 93 CG LYS A 8 1.330 -8.882 0.122 1.00 0.00 C ATOM 94 CD LYS A 8 1.491 -10.395 0.093 1.00 0.00 C ATOM 95 CE LYS A 8 0.362 -11.059 -0.676 1.00 0.00 C ATOM 96 NZ LYS A 8 0.655 -12.489 -0.977 1.00 0.00 N ATOM 0 H LYS A 8 -2.129 -6.560 -0.198 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.901 -6.686 1.624 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.344 -8.608 2.000 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.720 -9.091 0.694 1.00 0.00 H new ATOM 0 HG2 LYS A 8 1.226 -8.510 -0.897 1.00 0.00 H new ATOM 0 HG3 LYS A 8 2.232 -8.430 0.536 1.00 0.00 H new ATOM 0 HD2 LYS A 8 2.446 -10.652 -0.366 1.00 0.00 H new ATOM 0 HD3 LYS A 8 1.514 -10.779 1.113 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -0.559 -10.992 -0.097 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.192 -10.520 -1.608 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 0.457 -12.680 -1.980 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 1.656 -12.688 -0.777 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 0.056 -13.098 -0.384 1.00 0.00 H new ATOM 110 N LEU A 9 0.763 -4.968 -0.069 1.00 0.00 N ATOM 111 CA LEU A 9 1.821 -3.989 -0.201 1.00 0.00 C ATOM 112 C LEU A 9 1.331 -2.631 0.278 1.00 0.00 C ATOM 113 O LEU A 9 0.700 -1.879 -0.475 1.00 0.00 O ATOM 114 CB LEU A 9 2.292 -3.897 -1.655 1.00 0.00 C ATOM 115 CG LEU A 9 3.432 -2.906 -1.911 1.00 0.00 C ATOM 116 CD1 LEU A 9 4.693 -3.335 -1.177 1.00 0.00 C ATOM 117 CD2 LEU A 9 3.700 -2.773 -3.401 1.00 0.00 C ATOM 0 H LEU A 9 -0.076 -4.758 -0.610 1.00 0.00 H new ATOM 0 HA LEU A 9 2.665 -4.302 0.414 1.00 0.00 H new ATOM 0 HB2 LEU A 9 2.613 -4.887 -1.979 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.442 -3.617 -2.278 1.00 0.00 H new ATOM 0 HG LEU A 9 3.129 -1.931 -1.528 1.00 0.00 H new ATOM 0 HD11 LEU A 9 5.490 -2.617 -1.373 1.00 0.00 H new ATOM 0 HD12 LEU A 9 4.495 -3.374 -0.106 1.00 0.00 H new ATOM 0 HD13 LEU A 9 4.999 -4.321 -1.526 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.513 -2.065 -3.563 1.00 0.00 H new ATOM 0 HD22 LEU A 9 3.979 -3.745 -3.809 1.00 0.00 H new ATOM 0 HD23 LEU A 9 2.801 -2.414 -3.902 1.00 0.00 H new ATOM 129 N CYS A 10 1.612 -2.320 1.530 1.00 0.00 N ATOM 130 CA CYS A 10 1.192 -1.054 2.098 1.00 0.00 C ATOM 131 C CYS A 10 2.118 0.056 1.626 1.00 0.00 C ATOM 132 O CYS A 10 3.337 -0.041 1.753 1.00 0.00 O ATOM 133 CB CYS A 10 1.173 -1.123 3.628 1.00 0.00 C ATOM 134 SG CYS A 10 -0.093 -2.239 4.333 1.00 0.00 S ATOM 0 H CYS A 10 2.127 -2.924 2.170 1.00 0.00 H new ATOM 0 HA CYS A 10 0.179 -0.839 1.759 1.00 0.00 H new ATOM 0 HB2 CYS A 10 2.155 -1.446 3.975 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.011 -0.119 4.020 1.00 0.00 H new ATOM 139 N HIS A 11 1.528 1.097 1.060 1.00 0.00 N ATOM 140 CA HIS A 11 2.280 2.231 0.541 1.00 0.00 C ATOM 141 C HIS A 11 1.315 3.368 0.247 1.00 0.00 C ATOM 142 O HIS A 11 0.134 3.116 0.012 1.00 0.00 O ATOM 143 CB HIS A 11 3.050 1.846 -0.738 1.00 0.00 C ATOM 144 CG HIS A 11 2.175 1.518 -1.918 1.00 0.00 C ATOM 145 ND1 HIS A 11 1.345 0.414 -1.966 1.00 0.00 N ATOM 146 CD2 HIS A 11 1.997 2.167 -3.096 1.00 0.00 C ATOM 147 CE1 HIS A 11 0.700 0.401 -3.118 1.00 0.00 C ATOM 148 NE2 HIS A 11 1.078 1.451 -3.820 1.00 0.00 N ATOM 0 H HIS A 11 0.518 1.181 0.947 1.00 0.00 H new ATOM 0 HA HIS A 11 3.010 2.545 1.287 1.00 0.00 H new ATOM 0 HB2 HIS A 11 3.712 2.668 -1.010 1.00 0.00 H new ATOM 0 HB3 HIS A 11 3.683 0.986 -0.521 1.00 0.00 H new ATOM 0 HD1 HIS A 11 1.246 -0.282 -1.227 1.00 0.00 H new ATOM 0 HD2 HIS A 11 2.488 3.078 -3.406 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -0.016 -0.344 -3.432 1.00 0.00 H new