USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 63 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 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= -0.0579 K(o=-0.058,f=-0.76) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 69 N LYS A 5 2.424 -0.522 0.369 1.00 14.51 N ATOM 70 CA LYS A 5 2.399 -1.617 -0.593 1.00 53.03 C ATOM 71 C LYS A 5 2.043 -1.109 -1.987 1.00 42.24 C ATOM 72 O LYS A 5 1.086 -0.353 -2.158 1.00 33.43 O ATOM 73 CB LYS A 5 1.393 -2.684 -0.156 1.00 61.11 C ATOM 74 CG LYS A 5 1.740 -4.081 -0.641 1.00 31.11 C ATOM 75 CD LYS A 5 1.255 -4.316 -2.062 1.00 52.54 C ATOM 76 CE LYS A 5 0.977 -5.788 -2.321 1.00 74.23 C ATOM 77 NZ LYS A 5 2.226 -6.599 -2.307 1.00 31.24 N ATOM 0 HA LYS A 5 3.395 -2.058 -0.629 1.00 53.03 H new ATOM 0 HB2 LYS A 5 1.333 -2.691 0.932 1.00 61.11 H new ATOM 0 HB3 LYS A 5 0.405 -2.414 -0.528 1.00 61.11 H new ATOM 0 HG2 LYS A 5 2.820 -4.225 -0.596 1.00 31.11 H new ATOM 0 HG3 LYS A 5 1.292 -4.819 0.024 1.00 31.11 H new ATOM 0 HD2 LYS A 5 0.348 -3.737 -2.238 1.00 52.54 H new ATOM 0 HD3 LYS A 5 2.005 -3.957 -2.767 1.00 52.54 H new ATOM 0 HE2 LYS A 5 0.290 -6.166 -1.564 1.00 74.23 H new ATOM 0 HE3 LYS A 5 0.482 -5.900 -3.286 1.00 74.23 H new ATOM 0 HZ1 LYS A 5 1.994 -7.597 -2.487 1.00 31.24 H new ATOM 0 HZ2 LYS A 5 2.872 -6.255 -3.046 1.00 31.24 H new ATOM 0 HZ3 LYS A 5 2.685 -6.513 -1.378 1.00 31.24 H new ATOM 91 N VAL A 6 2.818 -1.528 -2.982 1.00 25.12 N ATOM 92 CA VAL A 6 2.584 -1.118 -4.360 1.00 10.21 C ATOM 93 C VAL A 6 1.794 -2.176 -5.122 1.00 44.14 C ATOM 94 O VAL A 6 2.067 -3.371 -5.006 1.00 75.44 O ATOM 95 CB VAL A 6 3.909 -0.849 -5.100 1.00 35.42 C ATOM 96 CG1 VAL A 6 4.730 -2.125 -5.203 1.00 0.50 C ATOM 97 CG2 VAL A 6 3.639 -0.265 -6.478 1.00 0.42 C ATOM 0 H VAL A 6 3.615 -2.153 -2.858 1.00 25.12 H new ATOM 0 HA VAL A 6 2.005 -0.195 -4.321 1.00 10.21 H new ATOM 0 HB VAL A 6 4.484 -0.121 -4.529 1.00 35.42 H new ATOM 0 HG11 VAL A 6 5.662 -1.917 -5.728 1.00 0.50 H new ATOM 0 HG12 VAL A 6 4.952 -2.496 -4.203 1.00 0.50 H new ATOM 0 HG13 VAL A 6 4.165 -2.878 -5.752 1.00 0.50 H new ATOM 0 HG21 VAL A 6 4.585 -0.081 -6.987 1.00 0.42 H new ATOM 0 HG22 VAL A 6 3.044 -0.968 -7.061 1.00 0.42 H new ATOM 0 HG23 VAL A 6 3.094 0.673 -6.375 1.00 0.42 H new ATOM 107 N TYR A 7 0.817 -1.730 -5.902 1.00 41.22 N ATOM 108 CA TYR A 7 -0.014 -2.639 -6.683 1.00 64.11 C ATOM 109 C TYR A 7 0.449 -2.688 -8.136 1.00 21.12 C ATOM 110 O TYR A 7 1.147 -1.799 -8.623 1.00 52.41 O ATOM 111 CB TYR A 7 -1.480 -2.207 -6.617 1.00 30.40 C ATOM 112 CG TYR A 7 -2.245 -2.835 -5.474 1.00 11.23 C ATOM 113 CD1 TYR A 7 -1.903 -2.565 -4.154 1.00 32.15 C ATOM 114 CD2 TYR A 7 -3.308 -3.696 -5.712 1.00 53.22 C ATOM 115 CE1 TYR A 7 -2.598 -3.136 -3.105 1.00 75.11 C ATOM 116 CE2 TYR A 7 -4.009 -4.270 -4.671 1.00 35.24 C ATOM 117 CZ TYR A 7 -3.652 -3.988 -3.369 1.00 42.31 C ATOM 118 OH TYR A 7 -4.347 -4.559 -2.328 1.00 50.43 O ATOM 0 H TYR A 7 0.580 -0.744 -6.011 1.00 41.22 H new ATOM 0 HA TYR A 7 0.083 -3.637 -6.256 1.00 64.11 H new ATOM 0 HB2 TYR A 7 -1.527 -1.122 -6.522 1.00 30.40 H new ATOM 0 HB3 TYR A 7 -1.969 -2.466 -7.556 1.00 30.40 H new ATOM 0 HD1 TYR A 7 -1.080 -1.898 -3.945 1.00 32.15 H new ATOM 0 HD2 TYR A 7 -3.591 -3.920 -6.730 1.00 53.22 H new ATOM 0 HE1 TYR A 7 -2.319 -2.917 -2.085 1.00 75.11 H new ATOM 0 HE2 TYR A 7 -4.833 -4.937 -4.875 1.00 35.24 H new ATOM 0 HH TYR A 7 -5.058 -5.131 -2.684 1.00 50.43 H new ATOM 128 N PRO A 8 0.050 -3.754 -8.847 1.00 1.31 N ATOM 129 CA PRO A 8 0.410 -3.945 -10.255 1.00 44.44 C ATOM 130 C PRO A 8 -0.288 -2.948 -11.174 1.00 12.34 C ATOM 131 O PRO A 8 0.149 -2.716 -12.300 1.00 12.22 O ATOM 132 CB PRO A 8 -0.065 -5.369 -10.552 1.00 71.12 C ATOM 133 CG PRO A 8 -1.159 -5.616 -9.571 1.00 44.45 C ATOM 134 CD PRO A 8 -0.783 -4.852 -8.331 1.00 63.11 C ATOM 0 HA PRO A 8 1.475 -3.791 -10.427 1.00 44.44 H new ATOM 0 HB2 PRO A 8 -0.424 -5.461 -11.577 1.00 71.12 H new ATOM 0 HB3 PRO A 8 0.744 -6.089 -10.432 1.00 71.12 H new ATOM 0 HG2 PRO A 8 -2.118 -5.277 -9.962 1.00 44.45 H new ATOM 0 HG3 PRO A 8 -1.260 -6.680 -9.358 1.00 44.45 H new ATOM 0 HD2 PRO A 8 -1.663 -4.477 -7.808 1.00 63.11 H new ATOM 0 HD3 PRO A 8 -0.234 -5.476 -7.626 1.00 63.11 H new ATOM 142 N ASN A 9 -1.375 -2.360 -10.684 1.00 22.52 N ATOM 143 CA ASN A 9 -2.134 -1.388 -11.461 1.00 73.01 C ATOM 144 C ASN A 9 -1.329 -0.109 -11.667 1.00 1.52 C ATOM 145 O ASN A 9 -1.617 0.680 -12.566 1.00 64.44 O ATOM 146 CB ASN A 9 -3.456 -1.065 -10.761 1.00 71.35 C ATOM 147 CG ASN A 9 -4.217 -2.314 -10.357 1.00 44.32 C ATOM 148 OD1 ASN A 9 -4.146 -2.752 -9.210 1.00 34.52 O ATOM 149 ND2 ASN A 9 -4.949 -2.892 -11.302 1.00 74.43 N ATOM 0 H ASN A 9 -1.749 -2.540 -9.752 1.00 22.52 H new ATOM 0 HA ASN A 9 -2.345 -1.825 -12.437 1.00 73.01 H new ATOM 0 HB2 ASN A 9 -3.257 -0.462 -9.875 1.00 71.35 H new ATOM 0 HB3 ASN A 9 -4.077 -0.463 -11.424 1.00 71.35 H new ATOM 0 HD21 ASN A 9 -5.482 -3.735 -11.090 1.00 74.43 H new ATOM 0 HD22 ASN A 9 -4.978 -2.493 -12.240 1.00 74.43 H new ATOM 156 N GLY A 10 -0.318 0.090 -10.826 1.00 71.30 N ATOM 157 CA GLY A 10 0.513 1.275 -10.932 1.00 53.01 C ATOM 158 C GLY A 10 0.232 2.281 -9.835 1.00 13.12 C ATOM 159 O GLY A 10 0.770 3.388 -9.846 1.00 10.44 O ATOM 0 H GLY A 10 -0.060 -0.548 -10.073 1.00 71.30 H new ATOM 0 HA2 GLY A 10 1.563 0.983 -10.893 1.00 53.01 H new ATOM 0 HA3 GLY A 10 0.349 1.745 -11.902 1.00 53.01 H new ATOM 163 N SER A 11 -0.617 1.898 -8.886 1.00 4.22 N ATOM 164 CA SER A 11 -0.973 2.778 -7.779 1.00 30.41 C ATOM 165 C SER A 11 -0.456 2.222 -6.456 1.00 14.25 C ATOM 166 O SER A 11 -0.090 1.050 -6.363 1.00 5.05 O ATOM 167 CB SER A 11 -2.492 2.957 -7.712 1.00 4.44 C ATOM 168 OG SER A 11 -2.838 4.061 -6.895 1.00 14.25 O ATOM 0 H SER A 11 -1.071 0.985 -8.862 1.00 4.22 H new ATOM 0 HA SER A 11 -0.507 3.748 -7.952 1.00 30.41 H new ATOM 0 HB2 SER A 11 -2.889 3.105 -8.716 1.00 4.44 H new ATOM 0 HB3 SER A 11 -2.951 2.050 -7.318 1.00 4.44 H new ATOM 0 HG SER A 11 -3.813 4.156 -6.869 1.00 14.25 H new ATOM 174 N ILE A 12 -0.429 3.072 -5.434 1.00 75.13 N ATOM 175 CA ILE A 12 0.042 2.667 -4.116 1.00 33.10 C ATOM 176 C ILE A 12 -1.099 2.655 -3.104 1.00 74.01 C ATOM 177 O ILE A 12 -1.935 3.559 -3.085 1.00 33.42 O ATOM 178 CB ILE A 12 1.155 3.600 -3.605 1.00 40.43 C ATOM 179 CG1 ILE A 12 2.223 3.793 -4.683 1.00 41.02 C ATOM 180 CG2 ILE A 12 1.774 3.039 -2.333 1.00 53.33 C ATOM 181 CD1 ILE A 12 3.318 4.758 -4.285 1.00 14.10 C ATOM 0 H ILE A 12 -0.728 4.045 -5.494 1.00 75.13 H new ATOM 0 HA ILE A 12 0.443 1.659 -4.221 1.00 33.10 H new ATOM 0 HB ILE A 12 0.718 4.572 -3.375 1.00 40.43 H new ATOM 0 HG12 ILE A 12 2.669 2.827 -4.917 1.00 41.02 H new ATOM 0 HG13 ILE A 12 1.746 4.153 -5.595 1.00 41.02 H new ATOM 0 HG21 ILE A 12 2.559 3.710 -1.984 1.00 53.33 H new ATOM 0 HG22 ILE A 12 1.006 2.948 -1.564 1.00 53.33 H new ATOM 0 HG23 ILE A 12 2.200 2.057 -2.538 1.00 53.33 H new ATOM 0 HD11 ILE A 12 4.039 4.845 -5.098 1.00 14.10 H new ATOM 0 HD12 ILE A 12 2.884 5.736 -4.079 1.00 14.10 H new ATOM 0 HD13 ILE A 12 3.821 4.389 -3.391 1.00 14.10 H new