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= 0.742 K(o=0.74,f=-10!) 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 -0.837 -2.180 0.867 1.00 0.00 N ATOM 76 CA ASN A 5 -1.596 -3.317 0.358 1.00 0.00 C ATOM 77 C ASN A 5 -0.628 -4.337 -0.247 1.00 0.00 C ATOM 78 O ASN A 5 0.580 -4.137 -0.217 1.00 0.00 O ATOM 79 CB ASN A 5 -2.643 -2.830 -0.662 1.00 0.00 C ATOM 80 CG ASN A 5 -2.031 -2.093 -1.826 1.00 0.00 C ATOM 81 OD1 ASN A 5 -1.085 -2.553 -2.439 1.00 0.00 O ATOM 82 ND2 ASN A 5 -2.575 -0.953 -2.141 1.00 0.00 N ATOM 0 HA ASN A 5 -2.137 -3.808 1.167 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -3.204 -3.686 -1.036 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -3.356 -2.176 -0.159 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -2.209 -0.413 -2.925 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -3.367 -0.600 -1.604 1.00 0.00 H new ATOM 89 N LYS A 6 -1.161 -5.428 -0.782 1.00 0.00 N ATOM 90 CA LYS A 6 -0.337 -6.517 -1.335 1.00 0.00 C ATOM 91 C LYS A 6 0.470 -6.184 -2.600 1.00 0.00 C ATOM 92 O LYS A 6 1.175 -7.042 -3.109 1.00 0.00 O ATOM 93 CB LYS A 6 -1.219 -7.744 -1.606 1.00 0.00 C ATOM 94 CG LYS A 6 -2.215 -7.578 -2.757 1.00 0.00 C ATOM 95 CD LYS A 6 -3.024 -8.857 -2.944 1.00 0.00 C ATOM 96 CE LYS A 6 -3.953 -8.746 -4.147 1.00 0.00 C ATOM 97 NZ LYS A 6 -4.761 -9.998 -4.351 1.00 0.00 N ATOM 0 H LYS A 6 -2.166 -5.591 -0.849 1.00 0.00 H new ATOM 0 HA LYS A 6 0.412 -6.710 -0.567 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -0.575 -8.596 -1.822 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -1.772 -7.984 -0.698 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -2.884 -6.743 -2.550 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -1.682 -7.339 -3.677 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -2.349 -9.702 -3.079 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -3.609 -9.056 -2.046 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -4.625 -7.899 -4.009 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -3.365 -8.544 -5.042 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -5.380 -9.881 -5.179 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -4.121 -10.803 -4.508 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -5.342 -10.177 -3.507 1.00 0.00 H new ATOM 111 N TYR A 7 0.378 -4.955 -3.090 1.00 0.00 N ATOM 112 CA TYR A 7 1.146 -4.529 -4.259 1.00 0.00 C ATOM 113 C TYR A 7 2.220 -3.534 -3.829 1.00 0.00 C ATOM 114 O TYR A 7 3.361 -3.605 -4.270 1.00 0.00 O ATOM 115 CB TYR A 7 0.234 -3.864 -5.295 1.00 0.00 C ATOM 116 CG TYR A 7 -0.934 -4.723 -5.731 1.00 0.00 C ATOM 117 CD1 TYR A 7 -0.773 -5.711 -6.723 1.00 0.00 C ATOM 118 CD2 TYR A 7 -2.215 -4.543 -5.163 1.00 0.00 C ATOM 119 CE1 TYR A 7 -1.874 -6.501 -7.150 1.00 0.00 C ATOM 120 CE2 TYR A 7 -3.317 -5.332 -5.589 1.00 0.00 C ATOM 121 CZ TYR A 7 -3.134 -6.298 -6.583 1.00 0.00 C ATOM 122 OH TYR A 7 -4.199 -7.054 -7.002 1.00 0.00 O ATOM 0 H TYR A 7 -0.223 -4.231 -2.696 1.00 0.00 H new ATOM 0 HA TYR A 7 1.607 -5.409 -4.707 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -0.149 -2.931 -4.881 1.00 0.00 H new ATOM 0 HB3 TYR A 7 0.827 -3.604 -6.172 1.00 0.00 H new ATOM 0 HD1 TYR A 7 0.200 -5.870 -7.164 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -2.358 -3.797 -4.396 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -1.737 -7.256 -7.910 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -4.292 -5.186 -5.147 1.00 0.00 H new ATOM 0 HH TYR A 7 -5.003 -6.789 -6.508 1.00 0.00 H new ATOM 132 N VAL A 8 1.844 -2.605 -2.959 1.00 0.00 N ATOM 133 CA VAL A 8 2.776 -1.596 -2.451 1.00 0.00 C ATOM 134 C VAL A 8 2.658 -1.359 -0.928 1.00 0.00 C ATOM 135 O VAL A 8 1.562 -1.307 -0.354 1.00 0.00 O ATOM 136 CB VAL A 8 2.683 -0.300 -3.285 1.00 0.00 C ATOM 137 CG1 VAL A 8 1.651 0.567 -2.749 1.00 0.00 C ATOM 138 CG2 VAL A 8 4.042 0.424 -3.330 1.00 0.00 C ATOM 0 H VAL A 8 0.898 -2.526 -2.587 1.00 0.00 H new ATOM 0 HA VAL A 8 3.783 -1.992 -2.579 1.00 0.00 H new ATOM 0 HB VAL A 8 2.415 -0.565 -4.308 1.00 0.00 H new ATOM 0 HG11 VAL A 8 1.595 1.478 -3.345 1.00 0.00 H new ATOM 0 HG12 VAL A 8 0.691 0.052 -2.781 1.00 0.00 H new ATOM 0 HG13 VAL A 8 1.891 0.823 -1.717 1.00 0.00 H new ATOM 0 HG21 VAL A 8 3.950 1.334 -3.923 1.00 0.00 H new ATOM 0 HG22 VAL A 8 4.351 0.681 -2.317 1.00 0.00 H new ATOM 0 HG23 VAL A 8 4.788 -0.230 -3.782 1.00 0.00 H new