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 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 16:sc= 0.428 USER MOD ----------------------------------------------------------------- ATOM 21 N CYS A 3 1.329 -1.346 2.411 1.00 0.34 N ATOM 22 CA CYS A 3 -0.025 -0.897 2.121 1.00 0.22 C ATOM 23 C CYS A 3 -0.222 0.558 2.550 1.00 0.30 C ATOM 24 O CYS A 3 -1.255 0.931 3.107 1.00 0.68 O ATOM 25 CB CYS A 3 -1.015 -1.852 2.790 1.00 0.38 C ATOM 26 SG CYS A 3 -1.314 -3.439 1.955 1.00 1.38 S ATOM 0 HA CYS A 3 -0.206 -0.919 1.046 1.00 0.22 H new ATOM 0 HB2 CYS A 3 -0.657 -2.061 3.798 1.00 0.38 H new ATOM 0 HB3 CYS A 3 -1.970 -1.336 2.891 1.00 0.38 H new ATOM 31 N TYR A 4 0.754 1.414 2.250 1.00 0.19 N ATOM 32 CA TYR A 4 0.760 2.773 2.738 1.00 0.26 C ATOM 33 C TYR A 4 -0.021 3.603 1.730 1.00 0.32 C ATOM 34 O TYR A 4 0.507 4.092 0.739 1.00 0.72 O ATOM 35 CB TYR A 4 2.197 3.258 2.951 1.00 0.38 C ATOM 36 CG TYR A 4 2.357 4.476 3.843 1.00 0.45 C ATOM 37 CD1 TYR A 4 1.258 5.267 4.240 1.00 1.74 C ATOM 38 CD2 TYR A 4 3.644 4.800 4.310 1.00 1.72 C ATOM 39 CE1 TYR A 4 1.443 6.364 5.097 1.00 1.70 C ATOM 40 CE2 TYR A 4 3.837 5.897 5.163 1.00 1.81 C ATOM 41 CZ TYR A 4 2.738 6.687 5.563 1.00 0.61 C ATOM 42 OH TYR A 4 2.937 7.748 6.395 1.00 0.72 O ATOM 0 H TYR A 4 1.555 1.177 1.664 1.00 0.19 H new ATOM 0 HA TYR A 4 0.283 2.862 3.714 1.00 0.26 H new ATOM 0 HB2 TYR A 4 2.777 2.440 3.378 1.00 0.38 H new ATOM 0 HB3 TYR A 4 2.632 3.484 1.978 1.00 0.38 H new ATOM 0 HD1 TYR A 4 0.268 5.027 3.882 1.00 1.74 H new ATOM 0 HD2 TYR A 4 4.490 4.200 4.010 1.00 1.72 H new ATOM 0 HE1 TYR A 4 0.596 6.961 5.400 1.00 1.70 H new ATOM 0 HE2 TYR A 4 4.829 6.138 5.515 1.00 1.81 H new ATOM 0 HH TYR A 4 3.890 7.818 6.613 1.00 0.72 H new ATOM 76 N LYS A 6 -3.235 2.236 0.745 1.00 0.17 N ATOM 77 CA LYS A 6 -3.796 1.137 -0.030 1.00 0.25 C ATOM 78 C LYS A 6 -2.983 0.850 -1.291 1.00 0.20 C ATOM 79 O LYS A 6 -3.470 0.178 -2.193 1.00 0.26 O ATOM 80 CB LYS A 6 -5.283 1.358 -0.355 1.00 0.34 C ATOM 81 CG LYS A 6 -6.119 1.745 0.868 1.00 0.36 C ATOM 82 CD LYS A 6 -5.742 0.920 2.105 1.00 0.47 C ATOM 83 CE LYS A 6 -6.770 1.133 3.216 1.00 0.58 C ATOM 84 NZ LYS A 6 -7.963 0.275 3.051 1.00 0.93 N ATOM 0 HA LYS A 6 -3.734 0.250 0.601 1.00 0.25 H new ATOM 0 HB2 LYS A 6 -5.371 2.140 -1.109 1.00 0.34 H new ATOM 0 HB3 LYS A 6 -5.692 0.447 -0.792 1.00 0.34 H new ATOM 0 HG2 LYS A 6 -5.979 2.805 1.082 1.00 0.36 H new ATOM 0 HG3 LYS A 6 -7.176 1.602 0.645 1.00 0.36 H new ATOM 0 HD2 LYS A 6 -5.692 -0.137 1.844 1.00 0.47 H new ATOM 0 HD3 LYS A 6 -4.751 1.209 2.456 1.00 0.47 H new ATOM 0 HE2 LYS A 6 -6.307 0.925 4.181 1.00 0.58 H new ATOM 0 HE3 LYS A 6 -7.077 2.179 3.228 1.00 0.58 H new ATOM 0 HZ1 LYS A 6 -8.631 0.455 3.828 1.00 0.93 H new ATOM 0 HZ2 LYS A 6 -8.422 0.490 2.143 1.00 0.93 H new ATOM 0 HZ3 LYS A 6 -7.676 -0.725 3.066 1.00 0.93 H new ATOM 98 N THR A 7 -1.725 1.292 -1.335 1.00 0.13 N ATOM 99 CA THR A 7 -0.840 0.995 -2.452 1.00 0.13 C ATOM 100 C THR A 7 -0.563 -0.499 -2.577 1.00 0.20 C ATOM 101 O THR A 7 -0.283 -0.947 -3.683 1.00 0.49 O ATOM 102 CB THR A 7 0.434 1.826 -2.312 1.00 0.15 C ATOM 103 OG1 THR A 7 1.178 1.806 -3.510 1.00 0.21 O ATOM 104 CG2 THR A 7 1.255 1.276 -1.165 1.00 0.18 C ATOM 0 H THR A 7 -1.298 1.860 -0.603 1.00 0.13 H new ATOM 0 HA THR A 7 -1.330 1.273 -3.385 1.00 0.13 H new ATOM 0 HB THR A 7 0.169 2.863 -2.106 1.00 0.15 H new ATOM 0 HG1 THR A 7 1.989 2.345 -3.400 1.00 0.21 H new ATOM 0 HG21 THR A 7 2.167 1.863 -1.056 1.00 0.18 H new ATOM 0 HG22 THR A 7 0.676 1.332 -0.243 1.00 0.18 H new ATOM 0 HG23 THR A 7 1.514 0.237 -1.368 1.00 0.18 H new ATOM 112 N CYS A 8 -0.584 -1.206 -1.440 1.00 0.14 N ATOM 113 CA CYS A 8 -0.291 -2.620 -1.241 1.00 0.15 C ATOM 114 C CYS A 8 0.602 -3.172 -2.339 1.00 0.14 C ATOM 115 O CYS A 8 0.154 -3.939 -3.187 1.00 0.19 O ATOM 116 CB CYS A 8 -1.596 -3.382 -1.126 1.00 0.20 C ATOM 117 SG CYS A 8 -2.555 -3.015 0.376 1.00 0.34 S ATOM 0 H CYS A 8 -0.830 -0.756 -0.559 1.00 0.14 H new ATOM 0 HA CYS A 8 0.270 -2.743 -0.314 1.00 0.15 H new ATOM 0 HB2 CYS A 8 -2.211 -3.158 -1.998 1.00 0.20 H new ATOM 0 HB3 CYS A 8 -1.382 -4.450 -1.153 1.00 0.20 H new ATOM 122 N THR A 9 1.847 -2.706 -2.313 1.00 0.16 N ATOM 123 CA THR A 9 2.773 -2.844 -3.417 1.00 0.17 C ATOM 124 C THR A 9 3.043 -4.309 -3.732 1.00 0.56 C ATOM 125 O THR A 9 3.318 -5.029 -2.746 1.00 1.79 O ATOM 126 CB THR A 9 4.064 -2.104 -3.070 1.00 0.71 C ATOM 127 OG1 THR A 9 4.691 -2.695 -1.951 1.00 1.57 O ATOM 128 CG2 THR A 9 3.819 -0.634 -2.742 1.00 0.34 C ATOM 129 OXT THR A 9 3.069 -4.651 -4.932 1.00 2.18 O ATOM 0 H THR A 9 2.240 -2.216 -1.510 1.00 0.16 H new ATOM 0 HA THR A 9 2.335 -2.406 -4.314 1.00 0.17 H new ATOM 0 HB THR A 9 4.699 -2.173 -3.953 1.00 0.71 H new ATOM 0 HG1 THR A 9 4.315 -3.587 -1.798 1.00 1.57 H new ATOM 0 HG21 THR A 9 4.767 -0.152 -2.502 1.00 0.34 H new ATOM 0 HG22 THR A 9 3.368 -0.140 -3.602 1.00 0.34 H new ATOM 0 HG23 THR A 9 3.147 -0.559 -1.887 1.00 0.34 H new