USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 99 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 4 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0.00648 X(o=0.0065,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 53 N MET A 4 8.627 -1.831 1.979 1.00 0.00 N ATOM 54 CA MET A 4 7.860 -0.601 1.632 1.00 0.00 C ATOM 55 C MET A 4 7.913 -0.159 0.122 1.00 0.00 C ATOM 56 O MET A 4 7.568 0.967 -0.225 1.00 0.00 O ATOM 57 CB MET A 4 8.257 0.571 2.578 1.00 0.00 C ATOM 58 CG MET A 4 8.361 0.257 4.082 1.00 0.00 C ATOM 59 SD MET A 4 8.421 1.796 5.033 1.00 0.00 S ATOM 60 CE MET A 4 8.544 1.147 6.711 1.00 0.00 C ATOM 0 HA MET A 4 6.816 -0.871 1.787 1.00 0.00 H new ATOM 0 HB2 MET A 4 9.219 0.961 2.247 1.00 0.00 H new ATOM 0 HB3 MET A 4 7.528 1.371 2.449 1.00 0.00 H new ATOM 0 HG2 MET A 4 7.506 -0.342 4.397 1.00 0.00 H new ATOM 0 HG3 MET A 4 9.255 -0.336 4.277 1.00 0.00 H new ATOM 0 HE1 MET A 4 8.590 1.975 7.419 1.00 0.00 H new ATOM 0 HE2 MET A 4 7.671 0.532 6.928 1.00 0.00 H new ATOM 0 HE3 MET A 4 9.446 0.541 6.802 1.00 0.00 H new ATOM 70 N LEU A 5 8.282 -1.072 -0.788 1.00 0.00 N ATOM 71 CA LEU A 5 8.350 -0.878 -2.245 1.00 0.00 C ATOM 72 C LEU A 5 6.901 -1.064 -2.761 1.00 0.00 C ATOM 73 O LEU A 5 6.216 -0.073 -3.028 1.00 0.00 O ATOM 74 CB LEU A 5 9.430 -1.837 -2.809 1.00 0.00 C ATOM 75 CG LEU A 5 10.899 -1.582 -2.394 1.00 0.00 C ATOM 76 CD1 LEU A 5 11.744 -2.628 -3.123 1.00 0.00 C ATOM 77 CD2 LEU A 5 11.420 -0.161 -2.682 1.00 0.00 C ATOM 0 H LEU A 5 8.556 -2.016 -0.514 1.00 0.00 H new ATOM 0 HA LEU A 5 8.673 0.109 -2.578 1.00 0.00 H new ATOM 0 HB2 LEU A 5 9.168 -2.852 -2.511 1.00 0.00 H new ATOM 0 HB3 LEU A 5 9.377 -1.801 -3.897 1.00 0.00 H new ATOM 0 HG LEU A 5 10.967 -1.668 -1.310 1.00 0.00 H new ATOM 0 HD11 LEU A 5 12.794 -2.492 -2.864 1.00 0.00 H new ATOM 0 HD12 LEU A 5 11.423 -3.626 -2.826 1.00 0.00 H new ATOM 0 HD13 LEU A 5 11.618 -2.512 -4.199 1.00 0.00 H new ATOM 0 HD21 LEU A 5 12.457 -0.081 -2.356 1.00 0.00 H new ATOM 0 HD22 LEU A 5 11.359 0.039 -3.752 1.00 0.00 H new ATOM 0 HD23 LEU A 5 10.813 0.566 -2.142 1.00 0.00 H new ATOM 89 N LYS A 6 6.442 -2.328 -2.856 1.00 0.00 N ATOM 90 CA LYS A 6 5.063 -2.668 -3.267 1.00 0.00 C ATOM 91 C LYS A 6 4.048 -2.365 -2.115 1.00 0.00 C ATOM 92 O LYS A 6 2.920 -1.980 -2.423 1.00 0.00 O ATOM 93 CB LYS A 6 5.018 -4.131 -3.783 1.00 0.00 C ATOM 94 CG LYS A 6 3.713 -4.520 -4.512 1.00 0.00 C ATOM 95 CD LYS A 6 3.735 -5.967 -5.051 1.00 0.00 C ATOM 96 CE LYS A 6 2.469 -6.393 -5.821 1.00 0.00 C ATOM 97 NZ LYS A 6 1.287 -6.566 -4.953 1.00 0.00 N ATOM 0 H LYS A 6 7.018 -3.144 -2.650 1.00 0.00 H new ATOM 0 HA LYS A 6 4.752 -2.035 -4.098 1.00 0.00 H new ATOM 0 HB2 LYS A 6 5.857 -4.289 -4.461 1.00 0.00 H new ATOM 0 HB3 LYS A 6 5.160 -4.804 -2.938 1.00 0.00 H new ATOM 0 HG2 LYS A 6 2.872 -4.405 -3.828 1.00 0.00 H new ATOM 0 HG3 LYS A 6 3.546 -3.831 -5.340 1.00 0.00 H new ATOM 0 HD2 LYS A 6 4.597 -6.081 -5.708 1.00 0.00 H new ATOM 0 HD3 LYS A 6 3.880 -6.649 -4.213 1.00 0.00 H new ATOM 0 HE2 LYS A 6 2.246 -5.645 -6.582 1.00 0.00 H new ATOM 0 HE3 LYS A 6 2.668 -7.329 -6.343 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 0.471 -6.852 -5.531 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 1.483 -7.300 -4.242 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 1.074 -5.668 -4.474 1.00 0.00 H new ATOM 110 N GLU A 7 4.424 -2.528 -0.818 1.00 0.00 N ATOM 111 CA GLU A 7 3.540 -2.203 0.335 1.00 0.00 C ATOM 112 C GLU A 7 3.250 -0.684 0.414 1.00 0.00 C ATOM 113 O GLU A 7 2.106 -0.363 0.742 1.00 0.00 O ATOM 114 CB GLU A 7 4.042 -2.777 1.685 1.00 0.00 C ATOM 115 CG GLU A 7 4.085 -4.319 1.761 1.00 0.00 C ATOM 116 CD GLU A 7 4.653 -4.836 3.087 1.00 0.00 C ATOM 117 OE1 GLU A 7 4.050 -4.760 4.158 1.00 0.00 O ATOM 118 OE2 GLU A 7 5.896 -5.395 2.939 1.00 0.00 O ATOM 0 H GLU A 7 5.339 -2.885 -0.544 1.00 0.00 H new ATOM 0 HA GLU A 7 2.595 -2.711 0.144 1.00 0.00 H new ATOM 0 HB2 GLU A 7 5.043 -2.390 1.878 1.00 0.00 H new ATOM 0 HB3 GLU A 7 3.398 -2.406 2.483 1.00 0.00 H new ATOM 0 HG2 GLU A 7 3.078 -4.712 1.625 1.00 0.00 H new ATOM 0 HG3 GLU A 7 4.690 -4.701 0.939 1.00 0.00 H new ATOM 126 N ASN A 8 4.212 0.247 0.158 1.00 0.00 N ATOM 127 CA ASN A 8 3.883 1.712 0.165 1.00 0.00 C ATOM 128 C ASN A 8 2.852 2.046 -0.965 1.00 0.00 C ATOM 129 O ASN A 8 1.862 2.736 -0.716 1.00 0.00 O ATOM 130 CB ASN A 8 5.132 2.608 -0.003 1.00 0.00 C ATOM 131 CG ASN A 8 4.908 4.118 0.230 1.00 0.00 C ATOM 132 OD1 ASN A 8 4.586 4.555 1.334 1.00 0.00 O ATOM 133 ND2 ASN A 8 5.073 4.938 -0.797 1.00 0.00 N ATOM 0 H ASN A 8 5.186 0.027 -0.049 1.00 0.00 H new ATOM 0 HA ASN A 8 3.452 1.926 1.143 1.00 0.00 H new ATOM 0 HB2 ASN A 8 5.900 2.262 0.689 1.00 0.00 H new ATOM 0 HB3 ASN A 8 5.524 2.469 -1.011 1.00 0.00 H new ATOM 0 HD21 ASN A 8 4.933 5.941 -0.676 1.00 0.00 H new ATOM 0 HD22 ASN A 8 5.340 4.566 -1.709 1.00 0.00 H new ATOM 140 N VAL A 9 3.102 1.530 -2.186 1.00 0.00 N ATOM 141 CA VAL A 9 2.231 1.679 -3.371 1.00 0.00 C ATOM 142 C VAL A 9 0.799 1.011 -3.224 1.00 0.00 C ATOM 143 O VAL A 9 -0.072 1.271 -4.055 1.00 0.00 O ATOM 144 CB VAL A 9 3.165 1.283 -4.579 1.00 0.00 C ATOM 145 CG1 VAL A 9 2.789 -0.006 -5.343 1.00 0.00 C ATOM 146 CG2 VAL A 9 3.290 2.451 -5.567 1.00 0.00 C ATOM 0 H VAL A 9 3.940 0.982 -2.381 1.00 0.00 H new ATOM 0 HA VAL A 9 1.865 2.692 -3.539 1.00 0.00 H new ATOM 0 HB VAL A 9 4.121 1.058 -4.107 1.00 0.00 H new ATOM 0 HG11 VAL A 9 3.503 -0.173 -6.149 1.00 0.00 H new ATOM 0 HG12 VAL A 9 2.810 -0.854 -4.658 1.00 0.00 H new ATOM 0 HG13 VAL A 9 1.788 0.098 -5.761 1.00 0.00 H new ATOM 0 HG21 VAL A 9 3.938 2.160 -6.394 1.00 0.00 H new ATOM 0 HG22 VAL A 9 2.303 2.709 -5.952 1.00 0.00 H new ATOM 0 HG23 VAL A 9 3.718 3.314 -5.057 1.00 0.00 H new ATOM 156 N ASP A 10 0.599 0.140 -2.205 1.00 0.00 N ATOM 157 CA ASP A 10 -0.648 -0.539 -1.843 1.00 0.00 C ATOM 158 C ASP A 10 -1.322 0.302 -0.697 1.00 0.00 C ATOM 159 O ASP A 10 -2.543 0.372 -0.674 1.00 0.00 O ATOM 160 CB ASP A 10 -0.368 -1.990 -1.400 1.00 0.00 C ATOM 161 CG ASP A 10 -1.575 -2.926 -1.561 1.00 0.00 C ATOM 162 OD1 ASP A 10 -2.385 -3.149 -0.662 1.00 0.00 O ATOM 163 OD2 ASP A 10 -1.645 -3.469 -2.819 1.00 0.00 O ATOM 0 H ASP A 10 1.362 -0.117 -1.579 1.00 0.00 H new ATOM 0 HA ASP A 10 -1.320 -0.603 -2.698 1.00 0.00 H new ATOM 0 HB2 ASP A 10 0.466 -2.384 -1.981 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -0.057 -1.988 -0.355 1.00 0.00 H new ATOM 169 N TYR A 11 -0.540 0.900 0.243 1.00 0.00 N ATOM 170 CA TYR A 11 -1.004 1.764 1.356 1.00 0.00 C ATOM 171 C TYR A 11 -1.704 3.093 0.930 1.00 0.00 C ATOM 172 O TYR A 11 -2.662 3.497 1.592 1.00 0.00 O ATOM 173 CB TYR A 11 0.190 2.033 2.305 1.00 0.00 C ATOM 174 CG TYR A 11 -0.233 2.451 3.723 1.00 0.00 C ATOM 175 CD1 TYR A 11 -0.596 1.478 4.659 1.00 0.00 C ATOM 176 CD2 TYR A 11 -0.326 3.804 4.066 1.00 0.00 C ATOM 177 CE1 TYR A 11 -1.006 1.852 5.937 1.00 0.00 C ATOM 178 CE2 TYR A 11 -0.736 4.177 5.344 1.00 0.00 C ATOM 179 CZ TYR A 11 -1.070 3.201 6.282 1.00 0.00 C ATOM 180 OH TYR A 11 -1.481 3.569 7.538 1.00 0.00 O ATOM 0 H TYR A 11 0.474 0.786 0.243 1.00 0.00 H new ATOM 0 HA TYR A 11 -1.794 1.214 1.866 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.803 1.134 2.368 1.00 0.00 H new ATOM 0 HB3 TYR A 11 0.815 2.816 1.876 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -0.558 0.433 4.390 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -0.079 4.562 3.337 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -1.274 1.096 6.661 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -0.795 5.222 5.608 1.00 0.00 H new ATOM 0 HH TYR A 11 -1.467 4.546 7.614 1.00 0.00 H new ATOM 190 N ILE A 12 -1.205 3.785 -0.122 1.00 0.00 N ATOM 191 CA ILE A 12 -1.807 5.039 -0.667 1.00 0.00 C ATOM 192 C ILE A 12 -3.212 4.680 -1.235 1.00 0.00 C ATOM 193 O ILE A 12 -4.198 5.311 -0.841 1.00 0.00 O ATOM 194 CB ILE A 12 -0.811 5.836 -1.577 1.00 0.00 C ATOM 195 CG1 ILE A 12 0.241 6.683 -0.789 1.00 0.00 C ATOM 196 CG2 ILE A 12 -1.492 6.789 -2.593 1.00 0.00 C ATOM 197 CD1 ILE A 12 1.317 5.918 -0.005 1.00 0.00 C ATOM 0 H ILE A 12 -0.367 3.492 -0.624 1.00 0.00 H new ATOM 0 HA ILE A 12 -1.989 5.786 0.106 1.00 0.00 H new ATOM 0 HB ILE A 12 -0.310 5.029 -2.112 1.00 0.00 H new ATOM 0 HG12 ILE A 12 0.744 7.341 -1.498 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -0.297 7.322 -0.088 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -0.729 7.300 -3.181 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -2.136 6.213 -3.257 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -2.090 7.526 -2.056 1.00 0.00 H new ATOM 0 HD11 ILE A 12 1.978 6.628 0.493 1.00 0.00 H new ATOM 0 HD12 ILE A 12 0.840 5.282 0.741 1.00 0.00 H new ATOM 0 HD13 ILE A 12 1.897 5.301 -0.691 1.00 0.00 H new ATOM 209 N GLN A 13 -3.289 3.679 -2.140 1.00 0.00 N ATOM 210 CA GLN A 13 -4.562 3.190 -2.695 1.00 0.00 C ATOM 211 C GLN A 13 -5.461 2.565 -1.568 1.00 0.00 C ATOM 212 O GLN A 13 -6.682 2.680 -1.675 1.00 0.00 O ATOM 213 CB GLN A 13 -4.333 2.273 -3.920 1.00 0.00 C ATOM 214 CG GLN A 13 -3.528 0.974 -3.701 1.00 0.00 C ATOM 215 CD GLN A 13 -3.513 0.028 -4.909 1.00 0.00 C ATOM 216 OE1 GLN A 13 -4.406 -0.802 -5.079 1.00 0.00 O ATOM 217 NE2 GLN A 13 -2.508 0.120 -5.767 1.00 0.00 N ATOM 0 H GLN A 13 -2.470 3.191 -2.503 1.00 0.00 H new ATOM 0 HA GLN A 13 -5.128 4.036 -3.084 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -5.309 2.000 -4.322 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -3.825 2.858 -4.687 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -2.501 1.236 -3.447 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -3.943 0.443 -2.844 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -1.772 0.811 -5.618 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -2.470 -0.500 -6.576 1.00 0.00 H new ATOM 226 N LYS A 14 -4.890 1.942 -0.496 1.00 0.00 N ATOM 227 CA LYS A 14 -5.689 1.387 0.631 1.00 0.00 C ATOM 228 C LYS A 14 -6.386 2.492 1.502 1.00 0.00 C ATOM 229 O LYS A 14 -7.493 2.256 1.991 1.00 0.00 O ATOM 230 CB LYS A 14 -4.829 0.412 1.476 1.00 0.00 C ATOM 231 CG LYS A 14 -5.608 -0.435 2.507 1.00 0.00 C ATOM 232 CD LYS A 14 -4.751 -1.449 3.293 1.00 0.00 C ATOM 233 CE LYS A 14 -3.774 -0.810 4.303 1.00 0.00 C ATOM 234 NZ LYS A 14 -3.024 -1.832 5.053 1.00 0.00 N ATOM 0 H LYS A 14 -3.884 1.813 -0.392 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.511 0.819 0.196 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.304 -0.262 0.799 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.070 0.989 2.004 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -6.092 0.237 3.216 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -6.400 -0.975 1.988 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.414 -2.129 3.828 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.181 -2.050 2.585 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.076 -0.161 3.774 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.329 -0.181 4.999 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.378 -1.367 5.722 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.689 -2.436 5.577 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.475 -2.416 4.390 1.00 0.00 H new