USER MOD reduce.3.24.130724 H: found=0, std=0, add=42, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 44 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 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.139 USER MOD ----------------------------------------------------------------- ATOM 23 N CYS A 2 -3.189 -2.789 1.079 1.00 0.29 N ATOM 24 CA CYS A 2 -2.358 -1.612 0.868 1.00 0.20 C ATOM 25 C CYS A 2 -2.432 -1.287 -0.620 1.00 0.19 C ATOM 26 O CYS A 2 -1.604 -1.744 -1.401 1.00 0.22 O ATOM 27 CB CYS A 2 -0.915 -1.891 1.318 1.00 0.27 C ATOM 28 SG CYS A 2 -0.660 -1.821 3.112 1.00 0.54 S ATOM 0 HA CYS A 2 -2.707 -0.763 1.456 1.00 0.20 H new ATOM 0 HB2 CYS A 2 -0.621 -2.878 0.960 1.00 0.27 H new ATOM 0 HB3 CYS A 2 -0.253 -1.168 0.841 1.00 0.27 H new ATOM 33 N TYR A 3 -3.472 -0.554 -1.025 1.00 0.21 N ATOM 34 CA TYR A 3 -3.739 -0.272 -2.429 1.00 0.23 C ATOM 35 C TYR A 3 -2.901 0.936 -2.855 1.00 0.21 C ATOM 36 O TYR A 3 -3.394 2.058 -2.945 1.00 0.33 O ATOM 37 CB TYR A 3 -5.251 -0.069 -2.621 1.00 0.31 C ATOM 38 CG TYR A 3 -5.753 -0.269 -4.041 1.00 0.43 C ATOM 39 CD1 TYR A 3 -5.435 0.658 -5.052 1.00 1.64 C ATOM 40 CD2 TYR A 3 -6.564 -1.380 -4.346 1.00 1.83 C ATOM 41 CE1 TYR A 3 -5.910 0.472 -6.363 1.00 1.65 C ATOM 42 CE2 TYR A 3 -7.051 -1.568 -5.651 1.00 2.04 C ATOM 43 CZ TYR A 3 -6.725 -0.643 -6.667 1.00 0.98 C ATOM 44 OH TYR A 3 -7.205 -0.835 -7.928 1.00 1.28 O ATOM 0 H TYR A 3 -4.150 -0.141 -0.385 1.00 0.21 H new ATOM 0 HA TYR A 3 -3.450 -1.105 -3.070 1.00 0.23 H new ATOM 0 HB2 TYR A 3 -5.781 -0.759 -1.964 1.00 0.31 H new ATOM 0 HB3 TYR A 3 -5.510 0.940 -2.299 1.00 0.31 H new ATOM 0 HD1 TYR A 3 -4.823 1.517 -4.820 1.00 1.64 H new ATOM 0 HD2 TYR A 3 -6.813 -2.091 -3.572 1.00 1.83 H new ATOM 0 HE1 TYR A 3 -5.652 1.180 -7.137 1.00 1.65 H new ATOM 0 HE2 TYR A 3 -7.675 -2.420 -5.877 1.00 2.04 H new ATOM 0 HH TYR A 3 -7.745 -1.652 -7.952 1.00 1.28 H new ATOM 78 N LYS A 5 1.447 2.616 -2.513 1.00 0.15 N ATOM 79 CA LYS A 5 2.718 2.546 -1.799 1.00 0.14 C ATOM 80 C LYS A 5 2.548 2.663 -0.281 1.00 0.11 C ATOM 81 O LYS A 5 3.505 2.736 0.478 1.00 0.26 O ATOM 82 CB LYS A 5 3.704 3.583 -2.360 1.00 0.22 C ATOM 83 CG LYS A 5 3.680 4.959 -1.687 1.00 0.79 C ATOM 84 CD LYS A 5 2.305 5.642 -1.634 1.00 0.25 C ATOM 85 CE LYS A 5 2.005 6.335 -2.964 1.00 0.73 C ATOM 86 NZ LYS A 5 2.656 7.660 -3.048 1.00 0.95 N ATOM 0 HA LYS A 5 3.140 1.555 -1.968 1.00 0.14 H new ATOM 0 HB2 LYS A 5 4.713 3.178 -2.280 1.00 0.22 H new ATOM 0 HB3 LYS A 5 3.497 3.715 -3.422 1.00 0.22 H new ATOM 0 HG2 LYS A 5 4.054 4.853 -0.669 1.00 0.79 H new ATOM 0 HG3 LYS A 5 4.373 5.615 -2.214 1.00 0.79 H new ATOM 0 HD2 LYS A 5 1.533 4.904 -1.419 1.00 0.25 H new ATOM 0 HD3 LYS A 5 2.284 6.371 -0.824 1.00 0.25 H new ATOM 0 HE2 LYS A 5 2.348 5.708 -3.787 1.00 0.73 H new ATOM 0 HE3 LYS A 5 0.927 6.451 -3.079 1.00 0.73 H new ATOM 0 HZ1 LYS A 5 2.431 8.100 -3.963 1.00 0.95 H new ATOM 0 HZ2 LYS A 5 2.310 8.266 -2.277 1.00 0.95 H new ATOM 0 HZ3 LYS A 5 3.686 7.547 -2.963 1.00 0.95 H new ATOM 100 N THR A 6 1.303 2.713 0.182 1.00 0.08 N ATOM 101 CA THR A 6 0.913 2.952 1.554 1.00 0.09 C ATOM 102 C THR A 6 1.598 2.007 2.539 1.00 0.15 C ATOM 103 O THR A 6 1.761 2.373 3.700 1.00 0.34 O ATOM 104 CB THR A 6 -0.609 2.830 1.607 1.00 0.16 C ATOM 105 OG1 THR A 6 -1.128 3.162 2.875 1.00 0.31 O ATOM 106 CG2 THR A 6 -1.047 1.422 1.198 1.00 0.25 C ATOM 0 H THR A 6 0.499 2.579 -0.431 1.00 0.08 H new ATOM 0 HA THR A 6 1.233 3.947 1.864 1.00 0.09 H new ATOM 0 HB THR A 6 -1.016 3.549 0.896 1.00 0.16 H new ATOM 0 HG1 THR A 6 -2.104 3.072 2.863 1.00 0.31 H new ATOM 0 HG21 THR A 6 -2.134 1.352 1.241 1.00 0.25 H new ATOM 0 HG22 THR A 6 -0.710 1.217 0.182 1.00 0.25 H new ATOM 0 HG23 THR A 6 -0.609 0.692 1.879 1.00 0.25 H new ATOM 114 N CYS A 7 1.967 0.797 2.112 1.00 0.13 N ATOM 115 CA CYS A 7 2.919 -0.007 2.862 1.00 0.17 C ATOM 116 C CYS A 7 3.737 -0.874 1.913 1.00 0.20 C ATOM 117 O CYS A 7 4.153 -1.974 2.267 1.00 0.30 O ATOM 118 CB CYS A 7 2.195 -0.844 3.917 1.00 0.20 C ATOM 119 SG CYS A 7 1.288 -2.342 3.406 1.00 0.45 S ATOM 0 H CYS A 7 1.621 0.360 1.258 1.00 0.13 H new ATOM 0 HA CYS A 7 3.611 0.652 3.387 1.00 0.17 H new ATOM 0 HB2 CYS A 7 2.935 -1.147 4.658 1.00 0.20 H new ATOM 0 HB3 CYS A 7 1.486 -0.189 4.423 1.00 0.20 H new ATOM 124 N THR A 8 3.922 -0.388 0.688 1.00 0.15 N ATOM 125 CA THR A 8 4.497 -1.168 -0.397 1.00 0.16 C ATOM 126 C THR A 8 5.528 -0.326 -1.137 1.00 0.22 C ATOM 127 O THR A 8 6.518 -0.921 -1.610 1.00 1.67 O ATOM 128 CB THR A 8 3.393 -1.743 -1.308 1.00 0.15 C ATOM 129 OG1 THR A 8 2.979 -0.862 -2.329 1.00 0.26 O ATOM 130 CG2 THR A 8 2.133 -2.149 -0.532 1.00 0.24 C ATOM 131 OXT THR A 8 5.322 0.908 -1.176 1.00 1.52 O ATOM 0 H THR A 8 3.674 0.565 0.422 1.00 0.15 H new ATOM 0 HA THR A 8 5.022 -2.035 0.003 1.00 0.16 H new ATOM 0 HB THR A 8 3.869 -2.617 -1.752 1.00 0.15 H new ATOM 0 HG1 THR A 8 2.281 -1.290 -2.867 1.00 0.26 H new ATOM 0 HG21 THR A 8 1.391 -2.546 -1.225 1.00 0.24 H new ATOM 0 HG22 THR A 8 2.389 -2.912 0.203 1.00 0.24 H new ATOM 0 HG23 THR A 8 1.723 -1.277 -0.022 1.00 0.24 H new