USER MOD reduce.3.24.130724 H: found=0, std=0, add=36, rem=0, adj=1 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= 1.21 K(o=1.2,f=-9!) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 75 N ASN A 5 -1.402 -1.671 0.354 1.00 0.00 N ATOM 76 CA ASN A 5 -2.187 -2.712 -0.297 1.00 0.00 C ATOM 77 C ASN A 5 -1.217 -3.839 -0.655 1.00 0.00 C ATOM 78 O ASN A 5 -0.028 -3.746 -0.372 1.00 0.00 O ATOM 79 CB ASN A 5 -2.931 -2.152 -1.523 1.00 0.00 C ATOM 80 CG ASN A 5 -2.002 -1.607 -2.572 1.00 0.00 C ATOM 81 OD1 ASN A 5 -1.241 -2.342 -3.176 1.00 0.00 O ATOM 82 ND2 ASN A 5 -2.068 -0.327 -2.801 1.00 0.00 N ATOM 0 HA ASN A 5 -2.965 -3.097 0.362 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -3.544 -2.940 -1.961 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -3.610 -1.363 -1.200 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -1.468 0.096 -3.509 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -2.720 0.253 -2.272 1.00 0.00 H new ATOM 89 N LYS A 6 -1.727 -4.903 -1.266 1.00 0.00 N ATOM 90 CA LYS A 6 -0.922 -6.097 -1.568 1.00 0.00 C ATOM 91 C LYS A 6 0.262 -5.895 -2.518 1.00 0.00 C ATOM 92 O LYS A 6 1.093 -6.782 -2.637 1.00 0.00 O ATOM 93 CB LYS A 6 -1.817 -7.188 -2.166 1.00 0.00 C ATOM 94 CG LYS A 6 -2.974 -7.610 -1.259 1.00 0.00 C ATOM 95 CD LYS A 6 -3.619 -8.921 -1.732 1.00 0.00 C ATOM 96 CE LYS A 6 -4.303 -8.780 -3.098 1.00 0.00 C ATOM 97 NZ LYS A 6 -5.000 -10.055 -3.492 1.00 0.00 N ATOM 0 H LYS A 6 -2.700 -4.970 -1.566 1.00 0.00 H new ATOM 0 HA LYS A 6 -0.494 -6.374 -0.605 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.223 -6.832 -3.113 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -1.206 -8.063 -2.389 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -2.611 -7.731 -0.238 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -3.726 -6.821 -1.238 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -2.856 -9.697 -1.790 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -4.352 -9.248 -0.994 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -5.024 -7.964 -3.064 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -3.562 -8.519 -3.854 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -5.453 -9.930 -4.420 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -4.306 -10.827 -3.547 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -5.723 -10.289 -2.782 1.00 0.00 H new ATOM 111 N TYR A 7 0.326 -4.759 -3.193 1.00 0.00 N ATOM 112 CA TYR A 7 1.394 -4.498 -4.158 1.00 0.00 C ATOM 113 C TYR A 7 2.266 -3.315 -3.748 1.00 0.00 C ATOM 114 O TYR A 7 3.472 -3.329 -3.955 1.00 0.00 O ATOM 115 CB TYR A 7 0.774 -4.232 -5.531 1.00 0.00 C ATOM 116 CG TYR A 7 -0.161 -5.341 -5.966 1.00 0.00 C ATOM 117 CD1 TYR A 7 0.343 -6.524 -6.546 1.00 0.00 C ATOM 118 CD2 TYR A 7 -1.558 -5.223 -5.787 1.00 0.00 C ATOM 119 CE1 TYR A 7 -0.531 -7.575 -6.935 1.00 0.00 C ATOM 120 CE2 TYR A 7 -2.433 -6.274 -6.174 1.00 0.00 C ATOM 121 CZ TYR A 7 -1.909 -7.441 -6.739 1.00 0.00 C ATOM 122 OH TYR A 7 -2.755 -8.457 -7.103 1.00 0.00 O ATOM 0 H TYR A 7 -0.347 -3.999 -3.094 1.00 0.00 H new ATOM 0 HA TYR A 7 2.037 -5.377 -4.193 1.00 0.00 H new ATOM 0 HB2 TYR A 7 0.227 -3.289 -5.504 1.00 0.00 H new ATOM 0 HB3 TYR A 7 1.568 -4.119 -6.269 1.00 0.00 H new ATOM 0 HD1 TYR A 7 1.407 -6.632 -6.696 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -1.966 -4.323 -5.351 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -0.132 -8.474 -7.381 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -3.499 -6.172 -6.032 1.00 0.00 H new ATOM 0 HH TYR A 7 -3.679 -8.203 -6.898 1.00 0.00 H new ATOM 132 N VAL A 8 1.659 -2.286 -3.170 1.00 0.00 N ATOM 133 CA VAL A 8 2.350 -1.107 -2.754 1.00 0.00 C ATOM 134 C VAL A 8 2.215 -1.015 -1.231 1.00 0.00 C ATOM 135 O VAL A 8 1.117 -0.780 -0.698 1.00 0.00 O ATOM 136 CB VAL A 8 1.708 0.094 -3.479 1.00 0.00 C ATOM 137 CG1 VAL A 8 2.047 1.349 -2.811 1.00 0.00 C ATOM 138 CG2 VAL A 8 2.130 0.115 -4.960 1.00 0.00 C ATOM 0 H VAL A 8 0.657 -2.263 -2.981 1.00 0.00 H new ATOM 0 HA VAL A 8 3.411 -1.121 -3.004 1.00 0.00 H new ATOM 0 HB VAL A 8 0.624 -0.016 -3.438 1.00 0.00 H new ATOM 0 HG11 VAL A 8 1.583 2.180 -3.341 1.00 0.00 H new ATOM 0 HG12 VAL A 8 1.683 1.325 -1.784 1.00 0.00 H new ATOM 0 HG13 VAL A 8 3.129 1.479 -2.809 1.00 0.00 H new ATOM 0 HG21 VAL A 8 1.669 0.968 -5.458 1.00 0.00 H new ATOM 0 HG22 VAL A 8 3.215 0.198 -5.028 1.00 0.00 H new ATOM 0 HG23 VAL A 8 1.806 -0.806 -5.444 1.00 0.00 H new