USER MOD reduce.3.24.130724 H: found=0, std=0, add=31, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 32 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= 0.722 K(o=0.72,f=-7.7!) USER MOD Single : A 6 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 75 N ASN A 5 -0.082 3.120 0.520 1.00 0.00 N ATOM 76 CA ASN A 5 -0.418 3.912 1.701 1.00 0.00 C ATOM 77 C ASN A 5 -1.091 3.010 2.741 1.00 0.00 C ATOM 78 O ASN A 5 -1.181 1.804 2.556 1.00 0.00 O ATOM 79 CB ASN A 5 -1.282 5.130 1.330 1.00 0.00 C ATOM 80 CG ASN A 5 -2.627 4.749 0.776 1.00 0.00 C ATOM 81 OD1 ASN A 5 -3.516 4.351 1.513 1.00 0.00 O ATOM 82 ND2 ASN A 5 -2.796 4.877 -0.513 1.00 0.00 N ATOM 0 HA ASN A 5 0.495 4.314 2.140 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -1.422 5.752 2.214 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -0.751 5.735 0.595 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -3.694 4.641 -0.936 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -2.030 5.213 -1.097 1.00 0.00 H new ATOM 89 N GLN A 6 -1.538 3.600 3.838 1.00 0.00 N ATOM 90 CA GLN A 6 -2.109 2.845 4.953 1.00 0.00 C ATOM 91 C GLN A 6 -3.391 2.092 4.625 1.00 0.00 C ATOM 92 O GLN A 6 -3.625 1.009 5.159 1.00 0.00 O ATOM 93 CB GLN A 6 -2.386 3.819 6.099 1.00 0.00 C ATOM 94 CG GLN A 6 -1.112 4.369 6.754 1.00 0.00 C ATOM 95 CD GLN A 6 -1.392 5.405 7.790 1.00 0.00 C ATOM 96 OE1 GLN A 6 -2.472 5.950 7.874 1.00 0.00 O ATOM 97 NE2 GLN A 6 -0.410 5.693 8.581 1.00 0.00 N ATOM 0 H GLN A 6 -1.518 4.609 3.985 1.00 0.00 H new ATOM 0 HA GLN A 6 -1.376 2.083 5.217 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -2.980 4.652 5.722 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -2.987 3.315 6.857 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -0.560 3.547 7.210 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -0.469 4.797 5.984 1.00 0.00 H new ATOM 0 HE21 GLN A 6 0.484 5.213 8.480 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -0.530 6.400 9.306 1.00 0.00 H new ATOM 106 N TYR A 7 -4.212 2.666 3.766 1.00 0.00 N ATOM 107 CA TYR A 7 -5.521 2.093 3.440 1.00 0.00 C ATOM 108 C TYR A 7 -5.477 1.289 2.148 1.00 0.00 C ATOM 109 O TYR A 7 -6.087 0.233 2.040 1.00 0.00 O ATOM 110 CB TYR A 7 -6.539 3.220 3.318 1.00 0.00 C ATOM 111 CG TYR A 7 -6.527 4.145 4.524 1.00 0.00 C ATOM 112 CD1 TYR A 7 -7.240 3.819 5.698 1.00 0.00 C ATOM 113 CD2 TYR A 7 -5.785 5.353 4.504 1.00 0.00 C ATOM 114 CE1 TYR A 7 -7.216 4.677 6.828 1.00 0.00 C ATOM 115 CE2 TYR A 7 -5.766 6.211 5.639 1.00 0.00 C ATOM 116 CZ TYR A 7 -6.480 5.863 6.782 1.00 0.00 C ATOM 117 OH TYR A 7 -6.464 6.702 7.866 1.00 0.00 O ATOM 0 H TYR A 7 -4.001 3.534 3.274 1.00 0.00 H new ATOM 0 HA TYR A 7 -5.809 1.411 4.240 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -6.331 3.798 2.418 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -7.536 2.795 3.200 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -7.812 2.904 5.737 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -5.229 5.625 3.619 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -7.765 4.414 7.720 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -5.199 7.130 5.614 1.00 0.00 H new ATOM 0 HH TYR A 7 -5.903 7.481 7.668 1.00 0.00 H new ATOM 127 N VAL A 8 -4.739 1.790 1.169 1.00 0.00 N ATOM 128 CA VAL A 8 -4.569 1.108 -0.115 1.00 0.00 C ATOM 129 C VAL A 8 -3.128 0.648 -0.193 1.00 0.00 C ATOM 130 O VAL A 8 -2.207 1.423 -0.505 1.00 0.00 O ATOM 131 CB VAL A 8 -4.960 2.010 -1.309 1.00 0.00 C ATOM 132 CG1 VAL A 8 -4.766 1.263 -2.649 1.00 0.00 C ATOM 133 CG2 VAL A 8 -6.418 2.439 -1.161 1.00 0.00 C ATOM 0 H VAL A 8 -4.241 2.677 1.237 1.00 0.00 H new ATOM 0 HA VAL A 8 -5.239 0.250 -0.177 1.00 0.00 H new ATOM 0 HB VAL A 8 -4.315 2.889 -1.312 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -5.047 1.917 -3.474 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -3.721 0.973 -2.756 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -5.393 0.372 -2.663 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -6.697 3.075 -2.001 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -7.057 1.556 -1.146 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -6.542 2.992 -0.230 1.00 0.00 H new