USER MOD reduce.3.24.130724 H: found=0, std=0, add=56, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 54 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 2 CYS SG : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=-0.015) USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 11.251 11.519 1.981 1.00 0.00 N ATOM 19 CA CYS A 2 12.507 11.467 2.766 1.00 0.00 C ATOM 20 C CYS A 2 13.129 10.031 2.831 1.00 0.00 C ATOM 21 O CYS A 2 12.913 9.266 3.782 1.00 0.00 O ATOM 22 CB CYS A 2 12.090 12.094 4.114 1.00 0.00 C ATOM 23 SG CYS A 2 13.524 12.274 5.186 1.00 0.00 S ATOM 0 HA CYS A 2 13.338 12.016 2.322 1.00 0.00 H new ATOM 0 HB2 CYS A 2 11.630 13.067 3.944 1.00 0.00 H new ATOM 0 HB3 CYS A 2 11.341 11.468 4.599 1.00 0.00 H new ATOM 0 HG CYS A 2 13.158 12.804 6.315 1.00 0.00 H new ATOM 28 N CYS A 3 13.883 9.660 1.782 1.00 0.00 N ATOM 29 CA CYS A 3 14.455 8.295 1.626 1.00 0.00 C ATOM 30 C CYS A 3 15.924 8.092 2.128 1.00 0.00 C ATOM 31 O CYS A 3 16.157 7.184 2.930 1.00 0.00 O ATOM 32 CB CYS A 3 14.199 7.840 0.173 1.00 0.00 C ATOM 33 SG CYS A 3 15.211 8.670 -1.068 1.00 0.00 S ATOM 0 H CYS A 3 14.118 10.290 1.015 1.00 0.00 H new ATOM 0 HA CYS A 3 13.934 7.633 2.318 1.00 0.00 H new ATOM 0 HB2 CYS A 3 14.375 6.766 0.107 1.00 0.00 H new ATOM 0 HB3 CYS A 3 13.148 8.006 -0.065 1.00 0.00 H new ATOM 38 N GLY A 4 16.908 8.874 1.657 1.00 0.00 N ATOM 39 CA GLY A 4 18.349 8.694 2.021 1.00 0.00 C ATOM 40 C GLY A 4 19.327 8.969 0.864 1.00 0.00 C ATOM 41 O GLY A 4 20.041 9.974 0.868 1.00 0.00 O ATOM 0 H GLY A 4 16.743 9.649 1.015 1.00 0.00 H new ATOM 0 HA2 GLY A 4 18.589 9.358 2.851 1.00 0.00 H new ATOM 0 HA3 GLY A 4 18.499 7.674 2.375 1.00 0.00 H new ATOM 45 N TYR A 5 19.315 8.092 -0.147 1.00 0.00 N ATOM 46 CA TYR A 5 19.960 8.338 -1.472 1.00 0.00 C ATOM 47 C TYR A 5 19.558 9.678 -2.191 1.00 0.00 C ATOM 48 O TYR A 5 18.471 10.227 -1.984 1.00 0.00 O ATOM 49 CB TYR A 5 19.755 7.069 -2.360 1.00 0.00 C ATOM 50 CG TYR A 5 18.307 6.646 -2.684 1.00 0.00 C ATOM 51 CD1 TYR A 5 17.626 7.191 -3.777 1.00 0.00 C ATOM 52 CD2 TYR A 5 17.643 5.751 -1.837 1.00 0.00 C ATOM 53 CE1 TYR A 5 16.289 6.866 -4.002 1.00 0.00 C ATOM 54 CE2 TYR A 5 16.304 5.441 -2.056 1.00 0.00 C ATOM 55 CZ TYR A 5 15.626 6.005 -3.131 1.00 0.00 C ATOM 56 OH TYR A 5 14.288 5.761 -3.300 1.00 0.00 O ATOM 0 H TYR A 5 18.859 7.182 -0.083 1.00 0.00 H new ATOM 0 HA TYR A 5 21.023 8.500 -1.292 1.00 0.00 H new ATOM 0 HB2 TYR A 5 20.276 7.232 -3.304 1.00 0.00 H new ATOM 0 HB3 TYR A 5 20.246 6.231 -1.866 1.00 0.00 H new ATOM 0 HD1 TYR A 5 18.137 7.865 -4.448 1.00 0.00 H new ATOM 0 HD2 TYR A 5 18.172 5.299 -1.011 1.00 0.00 H new ATOM 0 HE1 TYR A 5 15.768 7.282 -4.851 1.00 0.00 H new ATOM 0 HE2 TYR A 5 15.791 4.762 -1.391 1.00 0.00 H new ATOM 0 HH TYR A 5 13.979 5.138 -2.609 1.00 0.00 H new ATOM 66 N LYS A 6 20.460 10.223 -3.019 1.00 0.00 N ATOM 67 CA LYS A 6 20.427 11.666 -3.425 1.00 0.00 C ATOM 68 C LYS A 6 19.421 12.133 -4.537 1.00 0.00 C ATOM 69 O LYS A 6 19.514 13.256 -5.045 1.00 0.00 O ATOM 70 CB LYS A 6 21.901 12.075 -3.702 1.00 0.00 C ATOM 71 CG LYS A 6 22.883 12.046 -2.501 1.00 0.00 C ATOM 72 CD LYS A 6 22.723 13.211 -1.508 1.00 0.00 C ATOM 73 CE LYS A 6 21.773 12.948 -0.323 1.00 0.00 C ATOM 74 NZ LYS A 6 21.463 14.246 0.305 1.00 0.00 N ATOM 0 H LYS A 6 21.231 9.697 -3.431 1.00 0.00 H new ATOM 0 HA LYS A 6 19.981 12.210 -2.592 1.00 0.00 H new ATOM 0 HB2 LYS A 6 22.295 11.416 -4.476 1.00 0.00 H new ATOM 0 HB3 LYS A 6 21.900 13.085 -4.113 1.00 0.00 H new ATOM 0 HG2 LYS A 6 22.749 11.108 -1.963 1.00 0.00 H new ATOM 0 HG3 LYS A 6 23.903 12.051 -2.884 1.00 0.00 H new ATOM 0 HD2 LYS A 6 23.706 13.466 -1.113 1.00 0.00 H new ATOM 0 HD3 LYS A 6 22.362 14.083 -2.053 1.00 0.00 H new ATOM 0 HE2 LYS A 6 20.860 12.462 -0.667 1.00 0.00 H new ATOM 0 HE3 LYS A 6 22.239 12.277 0.398 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 20.822 14.098 1.110 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 22.343 14.688 0.640 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 21.006 14.868 -0.392 1.00 0.00 H new ATOM 87 N LEU A 7 18.371 11.358 -4.818 1.00 0.00 N ATOM 88 CA LEU A 7 17.045 11.915 -5.225 1.00 0.00 C ATOM 89 C LEU A 7 16.214 12.597 -4.070 1.00 0.00 C ATOM 90 O LEU A 7 15.394 13.470 -4.360 1.00 0.00 O ATOM 91 CB LEU A 7 16.261 10.777 -5.934 1.00 0.00 C ATOM 92 CG LEU A 7 16.843 10.309 -7.297 1.00 0.00 C ATOM 93 CD1 LEU A 7 16.223 8.971 -7.705 1.00 0.00 C ATOM 94 CD2 LEU A 7 16.617 11.342 -8.414 1.00 0.00 C ATOM 0 H LEU A 7 18.397 10.339 -4.776 1.00 0.00 H new ATOM 0 HA LEU A 7 17.224 12.749 -5.904 1.00 0.00 H new ATOM 0 HB2 LEU A 7 16.217 9.918 -5.264 1.00 0.00 H new ATOM 0 HB3 LEU A 7 15.235 11.111 -6.092 1.00 0.00 H new ATOM 0 HG LEU A 7 17.919 10.195 -7.162 1.00 0.00 H new ATOM 0 HD11 LEU A 7 16.639 8.654 -8.661 1.00 0.00 H new ATOM 0 HD12 LEU A 7 16.445 8.221 -6.946 1.00 0.00 H new ATOM 0 HD13 LEU A 7 15.143 9.084 -7.799 1.00 0.00 H new ATOM 0 HD21 LEU A 7 17.041 10.969 -9.346 1.00 0.00 H new ATOM 0 HD22 LEU A 7 15.548 11.510 -8.544 1.00 0.00 H new ATOM 0 HD23 LEU A 7 17.101 12.281 -8.145 1.00 0.00 H new ATOM 106 N CYS A 8 16.427 12.244 -2.787 1.00 0.00 N ATOM 107 CA CYS A 8 15.772 12.884 -1.621 1.00 0.00 C ATOM 108 C CYS A 8 16.692 13.957 -0.943 1.00 0.00 C ATOM 109 O CYS A 8 17.682 13.624 -0.276 1.00 0.00 O ATOM 110 CB CYS A 8 15.425 11.729 -0.662 1.00 0.00 C ATOM 111 SG CYS A 8 14.459 10.466 -1.512 1.00 0.00 S ATOM 0 H CYS A 8 17.068 11.495 -2.524 1.00 0.00 H new ATOM 0 HA CYS A 8 14.880 13.435 -1.919 1.00 0.00 H new ATOM 0 HB2 CYS A 8 16.341 11.289 -0.267 1.00 0.00 H new ATOM 0 HB3 CYS A 8 14.863 12.113 0.189 1.00 0.00 H new ATOM 116 N HIS A 9 16.346 15.245 -1.099 1.00 0.00 N ATOM 117 CA HIS A 9 17.068 16.374 -0.440 1.00 0.00 C ATOM 118 C HIS A 9 16.197 17.022 0.702 1.00 0.00 C ATOM 119 O HIS A 9 16.483 16.691 1.858 1.00 0.00 O ATOM 120 CB HIS A 9 17.677 17.321 -1.512 1.00 0.00 C ATOM 121 CG HIS A 9 19.000 16.847 -2.109 1.00 0.00 C ATOM 122 ND1 HIS A 9 19.086 16.004 -3.204 1.00 0.00 N ATOM 123 CD2 HIS A 9 20.280 17.238 -1.682 1.00 0.00 C ATOM 124 CE1 HIS A 9 20.450 15.960 -3.343 1.00 0.00 C ATOM 125 NE2 HIS A 9 21.247 16.651 -2.474 1.00 0.00 N ATOM 0 H HIS A 9 15.563 15.545 -1.680 1.00 0.00 H new ATOM 0 HA HIS A 9 17.939 16.017 0.109 1.00 0.00 H new ATOM 0 HB2 HIS A 9 16.955 17.446 -2.319 1.00 0.00 H new ATOM 0 HB3 HIS A 9 17.828 18.303 -1.065 1.00 0.00 H new ATOM 0 HD2 HIS A 9 20.479 17.902 -0.854 1.00 0.00 H new ATOM 0 HE1 HIS A 9 20.894 15.380 -4.139 1.00 0.00 H new ATOM 0 HE2 HIS A 9 22.264 16.715 -2.425 1.00 0.00 H new