USER MOD reduce.3.24.130724 H: found=0, std=0, add=42, rem=0, adj=4 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+ -174:sc= 0 (180deg=-0.0273) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 23 N CYS A 2 -3.068 -2.859 1.020 1.00 0.27 N ATOM 24 CA CYS A 2 -2.359 -1.621 0.754 1.00 0.23 C ATOM 25 C CYS A 2 -2.485 -1.326 -0.734 1.00 0.23 C ATOM 26 O CYS A 2 -1.704 -1.821 -1.539 1.00 0.26 O ATOM 27 CB CYS A 2 -0.905 -1.769 1.223 1.00 0.30 C ATOM 28 SG CYS A 2 -0.721 -1.558 3.018 1.00 0.66 S ATOM 0 HA CYS A 2 -2.779 -0.776 1.300 1.00 0.23 H new ATOM 0 HB2 CYS A 2 -0.534 -2.753 0.937 1.00 0.30 H new ATOM 0 HB3 CYS A 2 -0.286 -1.034 0.710 1.00 0.30 H new ATOM 33 N TYR A 3 -3.511 -0.555 -1.104 1.00 0.25 N ATOM 34 CA TYR A 3 -3.771 -0.186 -2.487 1.00 0.28 C ATOM 35 C TYR A 3 -2.918 1.032 -2.832 1.00 0.24 C ATOM 36 O TYR A 3 -3.389 2.165 -2.876 1.00 0.36 O ATOM 37 CB TYR A 3 -5.272 0.066 -2.677 1.00 0.39 C ATOM 38 CG TYR A 3 -5.665 0.441 -4.095 1.00 0.69 C ATOM 39 CD1 TYR A 3 -5.697 -0.541 -5.102 1.00 1.63 C ATOM 40 CD2 TYR A 3 -5.985 1.776 -4.407 1.00 2.49 C ATOM 41 CE1 TYR A 3 -6.045 -0.190 -6.418 1.00 1.63 C ATOM 42 CE2 TYR A 3 -6.335 2.136 -5.719 1.00 2.81 C ATOM 43 CZ TYR A 3 -6.364 1.151 -6.733 1.00 1.47 C ATOM 44 OH TYR A 3 -6.693 1.480 -8.014 1.00 1.85 O ATOM 0 H TYR A 3 -4.186 -0.170 -0.443 1.00 0.25 H new ATOM 0 HA TYR A 3 -3.497 -0.991 -3.169 1.00 0.28 H new ATOM 0 HB2 TYR A 3 -5.819 -0.830 -2.385 1.00 0.39 H new ATOM 0 HB3 TYR A 3 -5.583 0.864 -2.003 1.00 0.39 H new ATOM 0 HD1 TYR A 3 -5.454 -1.566 -4.864 1.00 1.63 H new ATOM 0 HD2 TYR A 3 -5.961 2.528 -3.633 1.00 2.49 H new ATOM 0 HE1 TYR A 3 -6.069 -0.946 -7.189 1.00 1.63 H new ATOM 0 HE2 TYR A 3 -6.581 3.161 -5.952 1.00 2.81 H new ATOM 0 HH TYR A 3 -6.886 2.439 -8.066 1.00 1.85 H new ATOM 78 N LYS A 5 1.516 2.514 -2.535 1.00 0.20 N ATOM 79 CA LYS A 5 2.749 2.463 -1.747 1.00 0.19 C ATOM 80 C LYS A 5 2.528 2.671 -0.248 1.00 0.11 C ATOM 81 O LYS A 5 3.459 2.883 0.516 1.00 0.24 O ATOM 82 CB LYS A 5 3.760 3.489 -2.285 1.00 0.28 C ATOM 83 CG LYS A 5 3.163 4.868 -2.605 1.00 0.85 C ATOM 84 CD LYS A 5 2.344 5.547 -1.501 1.00 0.30 C ATOM 85 CE LYS A 5 1.503 6.669 -2.104 1.00 0.85 C ATOM 86 NZ LYS A 5 2.337 7.751 -2.669 1.00 0.88 N ATOM 0 HA LYS A 5 3.145 1.454 -1.858 1.00 0.19 H new ATOM 0 HB2 LYS A 5 4.556 3.614 -1.551 1.00 0.28 H new ATOM 0 HB3 LYS A 5 4.219 3.088 -3.189 1.00 0.28 H new ATOM 0 HG2 LYS A 5 3.980 5.535 -2.879 1.00 0.85 H new ATOM 0 HG3 LYS A 5 2.527 4.766 -3.484 1.00 0.85 H new ATOM 0 HD2 LYS A 5 1.698 4.817 -1.012 1.00 0.30 H new ATOM 0 HD3 LYS A 5 3.008 5.948 -0.736 1.00 0.30 H new ATOM 0 HE2 LYS A 5 0.863 6.261 -2.886 1.00 0.85 H new ATOM 0 HE3 LYS A 5 0.847 7.081 -1.337 1.00 0.85 H new ATOM 0 HZ1 LYS A 5 1.727 8.536 -2.975 1.00 0.88 H new ATOM 0 HZ2 LYS A 5 3.002 8.091 -1.945 1.00 0.88 H new ATOM 0 HZ3 LYS A 5 2.870 7.388 -3.485 1.00 0.88 H new ATOM 100 N THR A 6 1.278 2.676 0.197 1.00 0.08 N ATOM 101 CA THR A 6 0.905 2.963 1.566 1.00 0.10 C ATOM 102 C THR A 6 1.594 2.026 2.556 1.00 0.15 C ATOM 103 O THR A 6 1.796 2.417 3.701 1.00 0.31 O ATOM 104 CB THR A 6 -0.616 2.894 1.672 1.00 0.17 C ATOM 105 OG1 THR A 6 -1.077 3.129 2.986 1.00 0.26 O ATOM 106 CG2 THR A 6 -1.146 1.564 1.130 1.00 0.29 C ATOM 0 H THR A 6 0.479 2.475 -0.404 1.00 0.08 H new ATOM 0 HA THR A 6 1.241 3.965 1.833 1.00 0.10 H new ATOM 0 HB THR A 6 -1.012 3.698 1.052 1.00 0.17 H new ATOM 0 HG1 THR A 6 -2.055 3.076 3.004 1.00 0.26 H new ATOM 0 HG21 THR A 6 -2.232 1.542 1.218 1.00 0.29 H new ATOM 0 HG22 THR A 6 -0.865 1.460 0.082 1.00 0.29 H new ATOM 0 HG23 THR A 6 -0.719 0.741 1.704 1.00 0.29 H new ATOM 114 N CYS A 7 1.924 0.801 2.142 1.00 0.14 N ATOM 115 CA CYS A 7 2.872 -0.015 2.881 1.00 0.18 C ATOM 116 C CYS A 7 3.637 -0.920 1.923 1.00 0.24 C ATOM 117 O CYS A 7 4.001 -2.044 2.262 1.00 0.35 O ATOM 118 CB CYS A 7 2.155 -0.807 3.973 1.00 0.23 C ATOM 119 SG CYS A 7 1.140 -2.235 3.490 1.00 0.48 S ATOM 0 H CYS A 7 1.548 0.360 1.303 1.00 0.14 H new ATOM 0 HA CYS A 7 3.598 0.630 3.376 1.00 0.18 H new ATOM 0 HB2 CYS A 7 2.910 -1.160 4.675 1.00 0.23 H new ATOM 0 HB3 CYS A 7 1.513 -0.114 4.517 1.00 0.23 H new ATOM 124 N THR A 8 3.843 -0.425 0.707 1.00 0.17 N ATOM 125 CA THR A 8 4.449 -1.183 -0.375 1.00 0.18 C ATOM 126 C THR A 8 5.413 -0.287 -1.141 1.00 0.23 C ATOM 127 O THR A 8 5.972 -0.800 -2.134 1.00 1.68 O ATOM 128 CB THR A 8 3.373 -1.799 -1.295 1.00 0.18 C ATOM 129 OG1 THR A 8 3.184 -1.047 -2.477 1.00 0.29 O ATOM 130 CG2 THR A 8 2.009 -1.997 -0.629 1.00 0.21 C ATOM 131 OXT THR A 8 5.474 0.914 -0.804 1.00 1.60 O ATOM 0 H THR A 8 3.589 0.527 0.445 1.00 0.17 H new ATOM 0 HA THR A 8 5.013 -2.018 0.041 1.00 0.18 H new ATOM 0 HB THR A 8 3.776 -2.783 -1.534 1.00 0.18 H new ATOM 0 HG1 THR A 8 2.496 -1.474 -3.030 1.00 0.29 H new ATOM 0 HG21 THR A 8 1.314 -2.434 -1.346 1.00 0.21 H new ATOM 0 HG22 THR A 8 2.115 -2.664 0.226 1.00 0.21 H new ATOM 0 HG23 THR A 8 1.625 -1.034 -0.292 1.00 0.21 H new