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 X(o=0,f=-0.013) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 53 N MET A 4 9.871 0.014 -1.916 1.00 0.00 N ATOM 54 CA MET A 4 8.593 -0.751 -1.981 1.00 0.00 C ATOM 55 C MET A 4 8.287 -1.678 -0.745 1.00 0.00 C ATOM 56 O MET A 4 7.438 -2.562 -0.806 1.00 0.00 O ATOM 57 CB MET A 4 8.496 -1.542 -3.320 1.00 0.00 C ATOM 58 CG MET A 4 8.900 -0.798 -4.606 1.00 0.00 C ATOM 59 SD MET A 4 8.328 -1.711 -6.060 1.00 0.00 S ATOM 60 CE MET A 4 8.959 -0.660 -7.383 1.00 0.00 C ATOM 0 HA MET A 4 7.811 0.008 -1.941 1.00 0.00 H new ATOM 0 HB2 MET A 4 9.121 -2.431 -3.233 1.00 0.00 H new ATOM 0 HB3 MET A 4 7.468 -1.885 -3.436 1.00 0.00 H new ATOM 0 HG2 MET A 4 8.472 0.204 -4.605 1.00 0.00 H new ATOM 0 HG3 MET A 4 9.983 -0.682 -4.643 1.00 0.00 H new ATOM 0 HE1 MET A 4 8.688 -1.088 -8.348 1.00 0.00 H new ATOM 0 HE2 MET A 4 8.526 0.336 -7.294 1.00 0.00 H new ATOM 0 HE3 MET A 4 10.044 -0.592 -7.308 1.00 0.00 H new ATOM 70 N LEU A 5 8.935 -1.431 0.403 1.00 0.00 N ATOM 71 CA LEU A 5 8.761 -2.144 1.678 1.00 0.00 C ATOM 72 C LEU A 5 7.526 -1.505 2.357 1.00 0.00 C ATOM 73 O LEU A 5 6.435 -2.080 2.301 1.00 0.00 O ATOM 74 CB LEU A 5 10.104 -2.080 2.452 1.00 0.00 C ATOM 75 CG LEU A 5 11.319 -2.813 1.834 1.00 0.00 C ATOM 76 CD1 LEU A 5 12.482 -2.627 2.808 1.00 0.00 C ATOM 77 CD2 LEU A 5 11.093 -4.306 1.532 1.00 0.00 C ATOM 0 H LEU A 5 9.632 -0.689 0.471 1.00 0.00 H new ATOM 0 HA LEU A 5 8.550 -3.210 1.597 1.00 0.00 H new ATOM 0 HB2 LEU A 5 10.371 -1.031 2.576 1.00 0.00 H new ATOM 0 HB3 LEU A 5 9.937 -2.486 3.450 1.00 0.00 H new ATOM 0 HG LEU A 5 11.518 -2.377 0.855 1.00 0.00 H new ATOM 0 HD11 LEU A 5 13.368 -3.128 2.417 1.00 0.00 H new ATOM 0 HD12 LEU A 5 12.690 -1.564 2.928 1.00 0.00 H new ATOM 0 HD13 LEU A 5 12.219 -3.057 3.775 1.00 0.00 H new ATOM 0 HD21 LEU A 5 12.000 -4.732 1.102 1.00 0.00 H new ATOM 0 HD22 LEU A 5 10.848 -4.831 2.455 1.00 0.00 H new ATOM 0 HD23 LEU A 5 10.271 -4.414 0.825 1.00 0.00 H new ATOM 89 N LYS A 6 7.702 -0.309 2.955 1.00 0.00 N ATOM 90 CA LYS A 6 6.604 0.456 3.587 1.00 0.00 C ATOM 91 C LYS A 6 5.658 1.072 2.503 1.00 0.00 C ATOM 92 O LYS A 6 4.459 1.164 2.767 1.00 0.00 O ATOM 93 CB LYS A 6 7.189 1.492 4.582 1.00 0.00 C ATOM 94 CG LYS A 6 6.148 2.160 5.508 1.00 0.00 C ATOM 95 CD LYS A 6 6.783 3.140 6.519 1.00 0.00 C ATOM 96 CE LYS A 6 5.779 3.878 7.427 1.00 0.00 C ATOM 97 NZ LYS A 6 5.136 3.001 8.425 1.00 0.00 N ATOM 0 H LYS A 6 8.609 0.155 3.014 1.00 0.00 H new ATOM 0 HA LYS A 6 5.973 -0.212 4.173 1.00 0.00 H new ATOM 0 HB2 LYS A 6 7.940 0.998 5.199 1.00 0.00 H new ATOM 0 HB3 LYS A 6 7.702 2.269 4.016 1.00 0.00 H new ATOM 0 HG2 LYS A 6 5.419 2.695 4.900 1.00 0.00 H new ATOM 0 HG3 LYS A 6 5.604 1.387 6.051 1.00 0.00 H new ATOM 0 HD2 LYS A 6 7.482 2.588 7.148 1.00 0.00 H new ATOM 0 HD3 LYS A 6 7.365 3.880 5.969 1.00 0.00 H new ATOM 0 HE2 LYS A 6 6.295 4.687 7.944 1.00 0.00 H new ATOM 0 HE3 LYS A 6 5.009 4.336 6.807 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 4.474 3.558 9.002 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 4.617 2.243 7.938 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 5.863 2.583 9.040 1.00 0.00 H new ATOM 110 N GLU A 7 6.167 1.483 1.311 1.00 0.00 N ATOM 111 CA GLU A 7 5.326 2.023 0.206 1.00 0.00 C ATOM 112 C GLU A 7 4.374 0.937 -0.359 1.00 0.00 C ATOM 113 O GLU A 7 3.235 1.303 -0.653 1.00 0.00 O ATOM 114 CB GLU A 7 6.142 2.725 -0.909 1.00 0.00 C ATOM 115 CG GLU A 7 6.883 4.004 -0.462 1.00 0.00 C ATOM 116 CD GLU A 7 7.700 4.642 -1.590 1.00 0.00 C ATOM 117 OE1 GLU A 7 7.193 5.255 -2.529 1.00 0.00 O ATOM 118 OE2 GLU A 7 9.048 4.458 -1.425 1.00 0.00 O ATOM 0 H GLU A 7 7.162 1.450 1.089 1.00 0.00 H new ATOM 0 HA GLU A 7 4.712 2.808 0.647 1.00 0.00 H new ATOM 0 HB2 GLU A 7 6.872 2.019 -1.305 1.00 0.00 H new ATOM 0 HB3 GLU A 7 5.468 2.980 -1.727 1.00 0.00 H new ATOM 0 HG2 GLU A 7 6.157 4.728 -0.091 1.00 0.00 H new ATOM 0 HG3 GLU A 7 7.546 3.763 0.369 1.00 0.00 H new ATOM 126 N ASN A 8 4.785 -0.349 -0.540 1.00 0.00 N ATOM 127 CA ASN A 8 3.827 -1.402 -1.016 1.00 0.00 C ATOM 128 C ASN A 8 2.686 -1.630 0.029 1.00 0.00 C ATOM 129 O ASN A 8 1.514 -1.697 -0.343 1.00 0.00 O ATOM 130 CB ASN A 8 4.535 -2.749 -1.293 1.00 0.00 C ATOM 131 CG ASN A 8 3.693 -3.821 -2.016 1.00 0.00 C ATOM 132 OD1 ASN A 8 3.338 -3.674 -3.186 1.00 0.00 O ATOM 133 ND2 ASN A 8 3.362 -4.913 -1.345 1.00 0.00 N ATOM 0 H ASN A 8 5.735 -0.679 -0.372 1.00 0.00 H new ATOM 0 HA ASN A 8 3.402 -1.037 -1.951 1.00 0.00 H new ATOM 0 HB2 ASN A 8 5.426 -2.552 -1.889 1.00 0.00 H new ATOM 0 HB3 ASN A 8 4.873 -3.161 -0.342 1.00 0.00 H new ATOM 0 HD21 ASN A 8 2.809 -5.641 -1.797 1.00 0.00 H new ATOM 0 HD22 ASN A 8 3.660 -5.026 -0.376 1.00 0.00 H new ATOM 140 N VAL A 9 3.052 -1.741 1.322 1.00 0.00 N ATOM 141 CA VAL A 9 2.120 -1.902 2.461 1.00 0.00 C ATOM 142 C VAL A 9 1.146 -0.665 2.670 1.00 0.00 C ATOM 143 O VAL A 9 0.132 -0.795 3.355 1.00 0.00 O ATOM 144 CB VAL A 9 3.041 -2.393 3.642 1.00 0.00 C ATOM 145 CG1 VAL A 9 3.213 -1.420 4.829 1.00 0.00 C ATOM 146 CG2 VAL A 9 2.574 -3.762 4.154 1.00 0.00 C ATOM 0 H VAL A 9 4.030 -1.721 1.613 1.00 0.00 H new ATOM 0 HA VAL A 9 1.340 -2.650 2.316 1.00 0.00 H new ATOM 0 HB VAL A 9 4.032 -2.456 3.192 1.00 0.00 H new ATOM 0 HG11 VAL A 9 3.867 -1.870 5.576 1.00 0.00 H new ATOM 0 HG12 VAL A 9 3.654 -0.488 4.475 1.00 0.00 H new ATOM 0 HG13 VAL A 9 2.240 -1.215 5.275 1.00 0.00 H new ATOM 0 HG21 VAL A 9 3.221 -4.086 4.969 1.00 0.00 H new ATOM 0 HG22 VAL A 9 1.548 -3.685 4.514 1.00 0.00 H new ATOM 0 HG23 VAL A 9 2.621 -4.489 3.343 1.00 0.00 H new ATOM 156 N ASP A 10 1.489 0.516 2.105 1.00 0.00 N ATOM 157 CA ASP A 10 0.709 1.759 2.115 1.00 0.00 C ATOM 158 C ASP A 10 -0.235 1.726 0.858 1.00 0.00 C ATOM 159 O ASP A 10 -1.371 2.165 0.975 1.00 0.00 O ATOM 160 CB ASP A 10 1.656 2.979 2.106 1.00 0.00 C ATOM 161 CG ASP A 10 1.021 4.276 2.625 1.00 0.00 C ATOM 162 OD1 ASP A 10 1.071 4.629 3.803 1.00 0.00 O ATOM 163 OD2 ASP A 10 0.397 4.985 1.630 1.00 0.00 O ATOM 0 H ASP A 10 2.370 0.625 1.603 1.00 0.00 H new ATOM 0 HA ASP A 10 0.104 1.846 3.018 1.00 0.00 H new ATOM 0 HB2 ASP A 10 2.532 2.749 2.713 1.00 0.00 H new ATOM 0 HB3 ASP A 10 2.008 3.143 1.088 1.00 0.00 H new ATOM 169 N TYR A 11 0.250 1.235 -0.314 1.00 0.00 N ATOM 170 CA TYR A 11 -0.504 1.079 -1.580 1.00 0.00 C ATOM 171 C TYR A 11 -1.667 0.036 -1.527 1.00 0.00 C ATOM 172 O TYR A 11 -2.739 0.301 -2.072 1.00 0.00 O ATOM 173 CB TYR A 11 0.492 0.748 -2.720 1.00 0.00 C ATOM 174 CG TYR A 11 -0.049 1.144 -4.104 1.00 0.00 C ATOM 175 CD1 TYR A 11 0.067 2.467 -4.543 1.00 0.00 C ATOM 176 CD2 TYR A 11 -0.756 0.220 -4.880 1.00 0.00 C ATOM 177 CE1 TYR A 11 -0.473 2.848 -5.770 1.00 0.00 C ATOM 178 CE2 TYR A 11 -1.296 0.602 -6.106 1.00 0.00 C ATOM 179 CZ TYR A 11 -1.149 1.914 -6.554 1.00 0.00 C ATOM 180 OH TYR A 11 -1.697 2.295 -7.753 1.00 0.00 O ATOM 0 H TYR A 11 1.218 0.925 -0.402 1.00 0.00 H new ATOM 0 HA TYR A 11 -1.004 2.030 -1.767 1.00 0.00 H new ATOM 0 HB2 TYR A 11 1.433 1.267 -2.539 1.00 0.00 H new ATOM 0 HB3 TYR A 11 0.710 -0.320 -2.710 1.00 0.00 H new ATOM 0 HD1 TYR A 11 0.576 3.195 -3.929 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -0.884 -0.793 -4.528 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -0.368 3.867 -6.113 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -1.829 -0.118 -6.709 1.00 0.00 H new ATOM 0 HH TYR A 11 -2.131 1.524 -8.174 1.00 0.00 H new ATOM 190 N ILE A 12 -1.427 -1.152 -0.927 1.00 0.00 N ATOM 191 CA ILE A 12 -2.439 -2.234 -0.742 1.00 0.00 C ATOM 192 C ILE A 12 -3.524 -1.693 0.237 1.00 0.00 C ATOM 193 O ILE A 12 -4.712 -1.741 -0.097 1.00 0.00 O ATOM 194 CB ILE A 12 -1.766 -3.619 -0.443 1.00 0.00 C ATOM 195 CG1 ILE A 12 -1.281 -4.383 -1.717 1.00 0.00 C ATOM 196 CG2 ILE A 12 -2.640 -4.606 0.373 1.00 0.00 C ATOM 197 CD1 ILE A 12 -0.199 -3.709 -2.574 1.00 0.00 C ATOM 0 H ILE A 12 -0.512 -1.396 -0.549 1.00 0.00 H new ATOM 0 HA ILE A 12 -2.979 -2.482 -1.656 1.00 0.00 H new ATOM 0 HB ILE A 12 -0.910 -3.315 0.159 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -0.905 -5.357 -1.403 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -2.148 -4.566 -2.351 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -2.091 -5.534 0.530 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -2.886 -4.162 1.338 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -3.559 -4.816 -0.174 1.00 0.00 H new ATOM 0 HD11 ILE A 12 0.042 -4.348 -3.424 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -0.567 -2.748 -2.935 1.00 0.00 H new ATOM 0 HD13 ILE A 12 0.696 -3.552 -1.972 1.00 0.00 H new ATOM 209 N GLN A 13 -3.105 -1.173 1.415 1.00 0.00 N ATOM 210 CA GLN A 13 -4.016 -0.556 2.402 1.00 0.00 C ATOM 211 C GLN A 13 -4.759 0.687 1.792 1.00 0.00 C ATOM 212 O GLN A 13 -5.908 0.925 2.173 1.00 0.00 O ATOM 213 CB GLN A 13 -3.305 -0.242 3.727 1.00 0.00 C ATOM 214 CG GLN A 13 -2.804 -1.463 4.539 1.00 0.00 C ATOM 215 CD GLN A 13 -2.147 -1.089 5.882 1.00 0.00 C ATOM 216 OE1 GLN A 13 -2.685 -0.313 6.673 1.00 0.00 O ATOM 217 NE2 GLN A 13 -0.987 -1.652 6.187 1.00 0.00 N ATOM 0 H GLN A 13 -2.127 -1.171 1.705 1.00 0.00 H new ATOM 0 HA GLN A 13 -4.785 -1.289 2.647 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -2.452 0.402 3.514 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -3.987 0.331 4.355 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -3.644 -2.130 4.730 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -2.086 -2.019 3.936 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -0.544 -2.294 5.530 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -0.538 -1.443 7.078 1.00 0.00 H new ATOM 226 N LYS A 14 -4.135 1.450 0.849 1.00 0.00 N ATOM 227 CA LYS A 14 -4.790 2.605 0.178 1.00 0.00 C ATOM 228 C LYS A 14 -5.930 2.149 -0.795 1.00 0.00 C ATOM 229 O LYS A 14 -7.038 2.685 -0.715 1.00 0.00 O ATOM 230 CB LYS A 14 -3.725 3.507 -0.504 1.00 0.00 C ATOM 231 CG LYS A 14 -4.262 4.780 -1.196 1.00 0.00 C ATOM 232 CD LYS A 14 -3.178 5.693 -1.809 1.00 0.00 C ATOM 233 CE LYS A 14 -2.451 5.096 -3.032 1.00 0.00 C ATOM 234 NZ LYS A 14 -1.490 6.052 -3.610 1.00 0.00 N ATOM 0 H LYS A 14 -3.178 1.283 0.538 1.00 0.00 H new ATOM 0 HA LYS A 14 -5.286 3.211 0.936 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.995 3.806 0.248 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.193 2.911 -1.245 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.954 4.483 -1.984 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.834 5.357 -0.470 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.639 6.636 -2.102 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.440 5.924 -1.041 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.928 4.186 -2.737 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.183 4.812 -3.788 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -1.019 5.618 -4.430 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.994 6.910 -3.914 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.778 6.303 -2.895 1.00 0.00 H new