USER MOD reduce.3.24.130724 H: found=0, std=0, add=36, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 37 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 5 ASN : amide:sc= 1.24 K(o=1.2,f=-9.3!) USER MOD Single : A 6 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0382) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 75 N ASN A 5 -1.453 -1.515 0.043 1.00 0.00 N ATOM 76 CA ASN A 5 -2.252 -2.483 -0.703 1.00 0.00 C ATOM 77 C ASN A 5 -1.378 -3.719 -0.933 1.00 0.00 C ATOM 78 O ASN A 5 -0.240 -3.767 -0.480 1.00 0.00 O ATOM 79 CB ASN A 5 -2.767 -1.870 -2.021 1.00 0.00 C ATOM 80 CG ASN A 5 -1.656 -1.454 -2.948 1.00 0.00 C ATOM 81 OD1 ASN A 5 -0.895 -2.278 -3.424 1.00 0.00 O ATOM 82 ND2 ASN A 5 -1.562 -0.184 -3.219 1.00 0.00 N ATOM 0 HA ASN A 5 -3.142 -2.770 -0.143 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -3.404 -2.595 -2.528 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -3.388 -1.003 -1.794 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -0.833 0.150 -3.849 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -2.218 0.476 -2.801 1.00 0.00 H new ATOM 89 N LYS A 6 -1.917 -4.717 -1.625 1.00 0.00 N ATOM 90 CA LYS A 6 -1.226 -6.001 -1.830 1.00 0.00 C ATOM 91 C LYS A 6 0.113 -5.945 -2.573 1.00 0.00 C ATOM 92 O LYS A 6 0.865 -6.905 -2.525 1.00 0.00 O ATOM 93 CB LYS A 6 -2.146 -6.967 -2.587 1.00 0.00 C ATOM 94 CG LYS A 6 -3.409 -7.344 -1.819 1.00 0.00 C ATOM 95 CD LYS A 6 -4.217 -8.390 -2.588 1.00 0.00 C ATOM 96 CE LYS A 6 -5.512 -8.760 -1.858 1.00 0.00 C ATOM 97 NZ LYS A 6 -5.250 -9.424 -0.529 1.00 0.00 N ATOM 0 H LYS A 6 -2.838 -4.668 -2.060 1.00 0.00 H new ATOM 0 HA LYS A 6 -0.991 -6.337 -0.820 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.431 -6.514 -3.536 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -1.590 -7.875 -2.822 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -3.141 -7.734 -0.837 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -4.019 -6.456 -1.653 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -4.456 -8.007 -3.580 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -3.611 -9.285 -2.729 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -6.108 -7.861 -1.701 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -6.102 -9.428 -2.485 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -6.150 -9.747 -0.119 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -4.619 -10.240 -0.667 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -4.800 -8.744 0.116 1.00 0.00 H new ATOM 111 N TYR A 7 0.399 -4.847 -3.256 1.00 0.00 N ATOM 112 CA TYR A 7 1.639 -4.727 -4.029 1.00 0.00 C ATOM 113 C TYR A 7 2.549 -3.617 -3.512 1.00 0.00 C ATOM 114 O TYR A 7 3.766 -3.755 -3.519 1.00 0.00 O ATOM 115 CB TYR A 7 1.297 -4.455 -5.493 1.00 0.00 C ATOM 116 CG TYR A 7 0.381 -5.502 -6.085 1.00 0.00 C ATOM 117 CD1 TYR A 7 -1.003 -5.259 -6.222 1.00 0.00 C ATOM 118 CD2 TYR A 7 0.886 -6.749 -6.506 1.00 0.00 C ATOM 119 CE1 TYR A 7 -1.867 -6.248 -6.765 1.00 0.00 C ATOM 120 CE2 TYR A 7 0.026 -7.739 -7.052 1.00 0.00 C ATOM 121 CZ TYR A 7 -1.342 -7.477 -7.174 1.00 0.00 C ATOM 122 OH TYR A 7 -2.178 -8.429 -7.698 1.00 0.00 O ATOM 0 H TYR A 7 -0.204 -4.026 -3.295 1.00 0.00 H new ATOM 0 HA TYR A 7 2.179 -5.668 -3.924 1.00 0.00 H new ATOM 0 HB2 TYR A 7 0.824 -3.477 -5.575 1.00 0.00 H new ATOM 0 HB3 TYR A 7 2.218 -4.414 -6.075 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -1.411 -4.309 -5.910 1.00 0.00 H new ATOM 0 HD2 TYR A 7 1.942 -6.955 -6.412 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -2.924 -6.051 -6.861 1.00 0.00 H new ATOM 0 HE2 TYR A 7 0.427 -8.690 -7.371 1.00 0.00 H new ATOM 0 HH TYR A 7 -1.659 -9.226 -7.935 1.00 0.00 H new ATOM 132 N VAL A 8 1.964 -2.511 -3.074 1.00 0.00 N ATOM 133 CA VAL A 8 2.706 -1.374 -2.609 1.00 0.00 C ATOM 134 C VAL A 8 2.359 -1.167 -1.131 1.00 0.00 C ATOM 135 O VAL A 8 1.204 -0.872 -0.780 1.00 0.00 O ATOM 136 CB VAL A 8 2.317 -0.164 -3.495 1.00 0.00 C ATOM 137 CG1 VAL A 8 2.567 1.110 -2.799 1.00 0.00 C ATOM 138 CG2 VAL A 8 3.065 -0.223 -4.835 1.00 0.00 C ATOM 0 H VAL A 8 0.952 -2.388 -3.036 1.00 0.00 H new ATOM 0 HA VAL A 8 3.785 -1.508 -2.684 1.00 0.00 H new ATOM 0 HB VAL A 8 1.247 -0.218 -3.697 1.00 0.00 H new ATOM 0 HG11 VAL A 8 2.284 1.940 -3.446 1.00 0.00 H new ATOM 0 HG12 VAL A 8 1.977 1.146 -1.883 1.00 0.00 H new ATOM 0 HG13 VAL A 8 3.626 1.188 -2.551 1.00 0.00 H new ATOM 0 HG21 VAL A 8 2.782 0.633 -5.448 1.00 0.00 H new ATOM 0 HG22 VAL A 8 4.139 -0.200 -4.653 1.00 0.00 H new ATOM 0 HG23 VAL A 8 2.805 -1.144 -5.357 1.00 0.00 H new