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= -0.0752 K(o=-0.075,f=-2.6!) USER MOD Single : A 6 LYS NZ :NH3+ -172:sc=-0.00766 (180deg=-0.0706) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 75 N ASN A 5 -1.237 -1.427 0.035 1.00 0.00 N ATOM 76 CA ASN A 5 -2.095 -2.360 -0.693 1.00 0.00 C ATOM 77 C ASN A 5 -1.286 -3.617 -0.980 1.00 0.00 C ATOM 78 O ASN A 5 -0.117 -3.701 -0.638 1.00 0.00 O ATOM 79 CB ASN A 5 -2.654 -1.733 -1.987 1.00 0.00 C ATOM 80 CG ASN A 5 -1.572 -1.356 -2.972 1.00 0.00 C ATOM 81 OD1 ASN A 5 -0.708 -0.578 -2.660 1.00 0.00 O ATOM 82 ND2 ASN A 5 -1.619 -1.906 -4.162 1.00 0.00 N ATOM 0 HA ASN A 5 -2.964 -2.612 -0.085 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -3.339 -2.437 -2.459 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -3.233 -0.845 -1.734 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -0.908 -1.678 -4.857 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -2.366 -2.561 -4.392 1.00 0.00 H new ATOM 89 N LYS A 6 -1.922 -4.601 -1.604 1.00 0.00 N ATOM 90 CA LYS A 6 -1.295 -5.909 -1.858 1.00 0.00 C ATOM 91 C LYS A 6 0.067 -5.868 -2.551 1.00 0.00 C ATOM 92 O LYS A 6 0.866 -6.771 -2.359 1.00 0.00 O ATOM 93 CB LYS A 6 -2.233 -6.785 -2.704 1.00 0.00 C ATOM 94 CG LYS A 6 -3.091 -7.773 -1.902 1.00 0.00 C ATOM 95 CD LYS A 6 -4.206 -7.086 -1.100 1.00 0.00 C ATOM 96 CE LYS A 6 -5.003 -8.099 -0.265 1.00 0.00 C ATOM 97 NZ LYS A 6 -5.697 -9.137 -1.115 1.00 0.00 N ATOM 0 H LYS A 6 -2.879 -4.525 -1.949 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.122 -6.322 -0.864 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.894 -6.135 -3.278 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -1.634 -7.346 -3.422 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -3.535 -8.497 -2.585 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -2.450 -8.331 -1.219 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.772 -6.332 -0.443 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -4.878 -6.565 -1.782 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -4.330 -8.597 0.433 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -5.745 -7.568 0.331 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -6.326 -9.710 -0.518 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -6.256 -8.664 -1.853 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -4.987 -9.752 -1.560 1.00 0.00 H new ATOM 111 N TYR A 7 0.318 -4.845 -3.355 1.00 0.00 N ATOM 112 CA TYR A 7 1.563 -4.773 -4.123 1.00 0.00 C ATOM 113 C TYR A 7 2.476 -3.599 -3.769 1.00 0.00 C ATOM 114 O TYR A 7 3.608 -3.540 -4.229 1.00 0.00 O ATOM 115 CB TYR A 7 1.214 -4.712 -5.608 1.00 0.00 C ATOM 116 CG TYR A 7 0.196 -5.767 -6.004 1.00 0.00 C ATOM 117 CD1 TYR A 7 -1.037 -5.399 -6.586 1.00 0.00 C ATOM 118 CD2 TYR A 7 0.452 -7.139 -5.791 1.00 0.00 C ATOM 119 CE1 TYR A 7 -1.996 -6.385 -6.946 1.00 0.00 C ATOM 120 CE2 TYR A 7 -0.511 -8.124 -6.138 1.00 0.00 C ATOM 121 CZ TYR A 7 -1.722 -7.738 -6.711 1.00 0.00 C ATOM 122 OH TYR A 7 -2.649 -8.691 -7.045 1.00 0.00 O ATOM 0 H TYR A 7 -0.315 -4.057 -3.495 1.00 0.00 H new ATOM 0 HA TYR A 7 2.131 -5.668 -3.867 1.00 0.00 H new ATOM 0 HB2 TYR A 7 0.821 -3.724 -5.846 1.00 0.00 H new ATOM 0 HB3 TYR A 7 2.121 -4.846 -6.198 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -1.254 -4.355 -6.760 1.00 0.00 H new ATOM 0 HD2 TYR A 7 1.393 -7.444 -5.358 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -2.932 -6.092 -7.399 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -0.306 -9.169 -5.958 1.00 0.00 H new ATOM 0 HH TYR A 7 -2.302 -9.579 -6.817 1.00 0.00 H new ATOM 132 N VAL A 8 1.988 -2.659 -2.966 1.00 0.00 N ATOM 133 CA VAL A 8 2.776 -1.487 -2.594 1.00 0.00 C ATOM 134 C VAL A 8 2.610 -1.199 -1.093 1.00 0.00 C ATOM 135 O VAL A 8 1.497 -1.149 -0.555 1.00 0.00 O ATOM 136 CB VAL A 8 2.398 -0.265 -3.512 1.00 0.00 C ATOM 137 CG1 VAL A 8 2.204 1.025 -2.723 1.00 0.00 C ATOM 138 CG2 VAL A 8 3.473 -0.063 -4.586 1.00 0.00 C ATOM 0 H VAL A 8 1.052 -2.685 -2.560 1.00 0.00 H new ATOM 0 HA VAL A 8 3.836 -1.679 -2.759 1.00 0.00 H new ATOM 0 HB VAL A 8 1.443 -0.502 -3.981 1.00 0.00 H new ATOM 0 HG11 VAL A 8 1.945 1.834 -3.406 1.00 0.00 H new ATOM 0 HG12 VAL A 8 1.401 0.891 -1.998 1.00 0.00 H new ATOM 0 HG13 VAL A 8 3.127 1.274 -2.200 1.00 0.00 H new ATOM 0 HG21 VAL A 8 3.203 0.784 -5.216 1.00 0.00 H new ATOM 0 HG22 VAL A 8 4.433 0.132 -4.108 1.00 0.00 H new ATOM 0 HG23 VAL A 8 3.548 -0.961 -5.199 1.00 0.00 H new