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) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 53 N MET A 4 10.133 1.378 0.772 1.00 0.00 N ATOM 54 CA MET A 4 8.990 1.638 -0.151 1.00 0.00 C ATOM 55 C MET A 4 8.692 0.518 -1.217 1.00 0.00 C ATOM 56 O MET A 4 7.954 0.730 -2.175 1.00 0.00 O ATOM 57 CB MET A 4 9.139 3.032 -0.828 1.00 0.00 C ATOM 58 CG MET A 4 9.544 4.212 0.076 1.00 0.00 C ATOM 59 SD MET A 4 9.264 5.778 -0.788 1.00 0.00 S ATOM 60 CE MET A 4 9.830 6.952 0.458 1.00 0.00 C ATOM 0 HA MET A 4 8.111 1.625 0.494 1.00 0.00 H new ATOM 0 HB2 MET A 4 9.880 2.945 -1.622 1.00 0.00 H new ATOM 0 HB3 MET A 4 8.190 3.280 -1.303 1.00 0.00 H new ATOM 0 HG2 MET A 4 8.966 4.188 1.000 1.00 0.00 H new ATOM 0 HG3 MET A 4 10.594 4.124 0.355 1.00 0.00 H new ATOM 0 HE1 MET A 4 9.722 7.967 0.077 1.00 0.00 H new ATOM 0 HE2 MET A 4 9.233 6.838 1.363 1.00 0.00 H new ATOM 0 HE3 MET A 4 10.878 6.761 0.689 1.00 0.00 H new ATOM 70 N LEU A 5 9.217 -0.697 -1.012 1.00 0.00 N ATOM 71 CA LEU A 5 9.028 -1.891 -1.851 1.00 0.00 C ATOM 72 C LEU A 5 7.695 -2.525 -1.384 1.00 0.00 C ATOM 73 O LEU A 5 6.675 -2.374 -2.064 1.00 0.00 O ATOM 74 CB LEU A 5 10.299 -2.771 -1.733 1.00 0.00 C ATOM 75 CG LEU A 5 11.627 -2.176 -2.263 1.00 0.00 C ATOM 76 CD1 LEU A 5 12.697 -3.248 -2.061 1.00 0.00 C ATOM 77 CD2 LEU A 5 11.590 -1.710 -3.731 1.00 0.00 C ATOM 0 H LEU A 5 9.820 -0.885 -0.211 1.00 0.00 H new ATOM 0 HA LEU A 5 8.930 -1.704 -2.920 1.00 0.00 H new ATOM 0 HB2 LEU A 5 10.438 -3.023 -0.682 1.00 0.00 H new ATOM 0 HB3 LEU A 5 10.113 -3.705 -2.263 1.00 0.00 H new ATOM 0 HG LEU A 5 11.838 -1.263 -1.706 1.00 0.00 H new ATOM 0 HD11 LEU A 5 13.657 -2.876 -2.420 1.00 0.00 H new ATOM 0 HD12 LEU A 5 12.775 -3.489 -1.001 1.00 0.00 H new ATOM 0 HD13 LEU A 5 12.424 -4.144 -2.618 1.00 0.00 H new ATOM 0 HD21 LEU A 5 12.564 -1.309 -4.010 1.00 0.00 H new ATOM 0 HD22 LEU A 5 11.347 -2.555 -4.375 1.00 0.00 H new ATOM 0 HD23 LEU A 5 10.832 -0.935 -3.848 1.00 0.00 H new ATOM 89 N LYS A 6 7.711 -3.192 -0.212 1.00 0.00 N ATOM 90 CA LYS A 6 6.509 -3.797 0.404 1.00 0.00 C ATOM 91 C LYS A 6 5.561 -2.699 0.981 1.00 0.00 C ATOM 92 O LYS A 6 4.347 -2.904 0.939 1.00 0.00 O ATOM 93 CB LYS A 6 6.882 -4.859 1.472 1.00 0.00 C ATOM 94 CG LYS A 6 7.533 -6.145 0.910 1.00 0.00 C ATOM 95 CD LYS A 6 7.838 -7.234 1.964 1.00 0.00 C ATOM 96 CE LYS A 6 8.938 -6.916 3.001 1.00 0.00 C ATOM 97 NZ LYS A 6 10.287 -6.812 2.411 1.00 0.00 N ATOM 0 H LYS A 6 8.560 -3.327 0.337 1.00 0.00 H new ATOM 0 HA LYS A 6 5.964 -4.320 -0.381 1.00 0.00 H new ATOM 0 HB2 LYS A 6 7.566 -4.407 2.190 1.00 0.00 H new ATOM 0 HB3 LYS A 6 5.981 -5.135 2.020 1.00 0.00 H new ATOM 0 HG2 LYS A 6 6.873 -6.568 0.153 1.00 0.00 H new ATOM 0 HG3 LYS A 6 8.462 -5.875 0.408 1.00 0.00 H new ATOM 0 HD2 LYS A 6 6.916 -7.451 2.503 1.00 0.00 H new ATOM 0 HD3 LYS A 6 8.122 -8.145 1.438 1.00 0.00 H new ATOM 0 HE2 LYS A 6 8.695 -5.979 3.502 1.00 0.00 H new ATOM 0 HE3 LYS A 6 8.943 -7.693 3.765 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 10.977 -6.598 3.159 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 10.538 -7.713 1.957 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 10.298 -6.052 1.701 1.00 0.00 H new ATOM 110 N GLU A 7 6.081 -1.561 1.513 1.00 0.00 N ATOM 111 CA GLU A 7 5.241 -0.444 2.025 1.00 0.00 C ATOM 112 C GLU A 7 4.462 0.245 0.875 1.00 0.00 C ATOM 113 O GLU A 7 3.310 0.605 1.129 1.00 0.00 O ATOM 114 CB GLU A 7 6.015 0.573 2.906 1.00 0.00 C ATOM 115 CG GLU A 7 6.612 0.030 4.225 1.00 0.00 C ATOM 116 CD GLU A 7 5.569 -0.418 5.256 1.00 0.00 C ATOM 117 OE1 GLU A 7 5.214 -1.589 5.395 1.00 0.00 O ATOM 118 OE2 GLU A 7 5.083 0.631 5.994 1.00 0.00 O ATOM 0 H GLU A 7 7.083 -1.393 1.599 1.00 0.00 H new ATOM 0 HA GLU A 7 4.513 -0.897 2.698 1.00 0.00 H new ATOM 0 HB2 GLU A 7 6.827 0.991 2.311 1.00 0.00 H new ATOM 0 HB3 GLU A 7 5.342 1.395 3.149 1.00 0.00 H new ATOM 0 HG2 GLU A 7 7.263 -0.813 3.995 1.00 0.00 H new ATOM 0 HG3 GLU A 7 7.238 0.803 4.672 1.00 0.00 H new ATOM 126 N ASN A 8 5.029 0.460 -0.346 1.00 0.00 N ATOM 127 CA ASN A 8 4.235 1.059 -1.470 1.00 0.00 C ATOM 128 C ASN A 8 3.057 0.115 -1.883 1.00 0.00 C ATOM 129 O ASN A 8 1.927 0.575 -2.048 1.00 0.00 O ATOM 130 CB ASN A 8 5.110 1.350 -2.712 1.00 0.00 C ATOM 131 CG ASN A 8 4.439 2.168 -3.836 1.00 0.00 C ATOM 132 OD1 ASN A 8 4.098 3.338 -3.660 1.00 0.00 O ATOM 133 ND2 ASN A 8 4.239 1.577 -5.004 1.00 0.00 N ATOM 0 H ASN A 8 5.997 0.238 -0.578 1.00 0.00 H new ATOM 0 HA ASN A 8 3.838 2.005 -1.101 1.00 0.00 H new ATOM 0 HB2 ASN A 8 6.003 1.883 -2.386 1.00 0.00 H new ATOM 0 HB3 ASN A 8 5.441 0.399 -3.130 1.00 0.00 H new ATOM 0 HD21 ASN A 8 3.799 2.091 -5.767 1.00 0.00 H new ATOM 0 HD22 ASN A 8 4.525 0.607 -5.141 1.00 0.00 H new ATOM 140 N VAL A 9 3.348 -1.193 -2.038 1.00 0.00 N ATOM 141 CA VAL A 9 2.367 -2.251 -2.368 1.00 0.00 C ATOM 142 C VAL A 9 1.246 -2.450 -1.263 1.00 0.00 C ATOM 143 O VAL A 9 0.198 -3.027 -1.551 1.00 0.00 O ATOM 144 CB VAL A 9 3.260 -3.469 -2.820 1.00 0.00 C ATOM 145 CG1 VAL A 9 3.241 -4.711 -1.903 1.00 0.00 C ATOM 146 CG2 VAL A 9 2.921 -3.879 -4.259 1.00 0.00 C ATOM 0 H VAL A 9 4.297 -1.554 -1.935 1.00 0.00 H new ATOM 0 HA VAL A 9 1.689 -2.014 -3.188 1.00 0.00 H new ATOM 0 HB VAL A 9 4.279 -3.088 -2.747 1.00 0.00 H new ATOM 0 HG11 VAL A 9 3.892 -5.480 -2.318 1.00 0.00 H new ATOM 0 HG12 VAL A 9 3.593 -4.435 -0.909 1.00 0.00 H new ATOM 0 HG13 VAL A 9 2.224 -5.096 -1.833 1.00 0.00 H new ATOM 0 HG21 VAL A 9 3.547 -4.721 -4.554 1.00 0.00 H new ATOM 0 HG22 VAL A 9 1.872 -4.169 -4.317 1.00 0.00 H new ATOM 0 HG23 VAL A 9 3.103 -3.039 -4.929 1.00 0.00 H new ATOM 156 N ASP A 10 1.501 -1.994 -0.014 1.00 0.00 N ATOM 157 CA ASP A 10 0.588 -2.012 1.135 1.00 0.00 C ATOM 158 C ASP A 10 -0.259 -0.690 1.081 1.00 0.00 C ATOM 159 O ASP A 10 -1.437 -0.748 1.404 1.00 0.00 O ATOM 160 CB ASP A 10 1.392 -2.134 2.447 1.00 0.00 C ATOM 161 CG ASP A 10 0.579 -2.646 3.644 1.00 0.00 C ATOM 162 OD1 ASP A 10 0.472 -3.838 3.928 1.00 0.00 O ATOM 163 OD2 ASP A 10 -0.011 -1.627 4.348 1.00 0.00 O ATOM 0 H ASP A 10 2.403 -1.582 0.224 1.00 0.00 H new ATOM 0 HA ASP A 10 -0.082 -2.871 1.099 1.00 0.00 H new ATOM 0 HB2 ASP A 10 2.234 -2.806 2.281 1.00 0.00 H new ATOM 0 HB3 ASP A 10 1.807 -1.158 2.696 1.00 0.00 H new ATOM 169 N TYR A 11 0.345 0.468 0.704 1.00 0.00 N ATOM 170 CA TYR A 11 -0.308 1.790 0.550 1.00 0.00 C ATOM 171 C TYR A 11 -1.383 1.867 -0.579 1.00 0.00 C ATOM 172 O TYR A 11 -2.437 2.469 -0.365 1.00 0.00 O ATOM 173 CB TYR A 11 0.790 2.866 0.354 1.00 0.00 C ATOM 174 CG TYR A 11 0.308 4.280 0.715 1.00 0.00 C ATOM 175 CD1 TYR A 11 0.294 4.693 2.051 1.00 0.00 C ATOM 176 CD2 TYR A 11 -0.206 5.126 -0.273 1.00 0.00 C ATOM 177 CE1 TYR A 11 -0.176 5.961 2.388 1.00 0.00 C ATOM 178 CE2 TYR A 11 -0.676 6.393 0.065 1.00 0.00 C ATOM 179 CZ TYR A 11 -0.653 6.814 1.394 1.00 0.00 C ATOM 180 OH TYR A 11 -1.127 8.058 1.728 1.00 0.00 O ATOM 0 H TYR A 11 1.342 0.504 0.491 1.00 0.00 H new ATOM 0 HA TYR A 11 -0.872 1.972 1.465 1.00 0.00 H new ATOM 0 HB2 TYR A 11 1.654 2.613 0.969 1.00 0.00 H new ATOM 0 HB3 TYR A 11 1.123 2.854 -0.684 1.00 0.00 H new ATOM 0 HD1 TYR A 11 0.649 4.027 2.824 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -0.239 4.796 -1.301 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -0.171 6.283 3.419 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -1.058 7.049 -0.703 1.00 0.00 H new ATOM 0 HH TYR A 11 -1.420 8.525 0.918 1.00 0.00 H new ATOM 190 N ILE A 12 -1.088 1.315 -1.779 1.00 0.00 N ATOM 191 CA ILE A 12 -2.026 1.257 -2.939 1.00 0.00 C ATOM 192 C ILE A 12 -3.212 0.329 -2.533 1.00 0.00 C ATOM 193 O ILE A 12 -4.368 0.746 -2.648 1.00 0.00 O ATOM 194 CB ILE A 12 -1.285 0.986 -4.293 1.00 0.00 C ATOM 195 CG1 ILE A 12 -0.614 2.249 -4.923 1.00 0.00 C ATOM 196 CG2 ILE A 12 -2.169 0.343 -5.394 1.00 0.00 C ATOM 197 CD1 ILE A 12 0.555 2.882 -4.154 1.00 0.00 C ATOM 0 H ILE A 12 -0.182 0.890 -1.978 1.00 0.00 H new ATOM 0 HA ILE A 12 -2.477 2.222 -3.168 1.00 0.00 H new ATOM 0 HB ILE A 12 -0.518 0.277 -3.982 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -0.258 1.981 -5.918 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -1.383 3.010 -5.054 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -1.575 0.191 -6.295 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -2.547 -0.617 -5.043 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -3.007 1.002 -5.619 1.00 0.00 H new ATOM 0 HD11 ILE A 12 0.925 3.748 -4.703 1.00 0.00 H new ATOM 0 HD12 ILE A 12 0.214 3.196 -3.168 1.00 0.00 H new ATOM 0 HD13 ILE A 12 1.357 2.152 -4.045 1.00 0.00 H new ATOM 209 N GLN A 13 -2.911 -0.900 -2.053 1.00 0.00 N ATOM 210 CA GLN A 13 -3.929 -1.851 -1.562 1.00 0.00 C ATOM 211 C GLN A 13 -4.725 -1.259 -0.344 1.00 0.00 C ATOM 212 O GLN A 13 -5.913 -1.569 -0.221 1.00 0.00 O ATOM 213 CB GLN A 13 -3.336 -3.240 -1.277 1.00 0.00 C ATOM 214 CG GLN A 13 -2.787 -4.011 -2.502 1.00 0.00 C ATOM 215 CD GLN A 13 -2.319 -5.440 -2.169 1.00 0.00 C ATOM 216 OE1 GLN A 13 -3.093 -6.274 -1.699 1.00 0.00 O ATOM 217 NE2 GLN A 13 -1.061 -5.767 -2.424 1.00 0.00 N ATOM 0 H GLN A 13 -1.957 -1.257 -1.996 1.00 0.00 H new ATOM 0 HA GLN A 13 -4.653 -2.000 -2.363 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -2.529 -3.126 -0.553 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -4.105 -3.851 -0.804 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -3.561 -4.060 -3.267 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -1.953 -3.454 -2.928 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -0.423 -5.073 -2.813 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -0.731 -6.713 -2.231 1.00 0.00 H new ATOM 226 N LYS A 14 -4.104 -0.403 0.519 1.00 0.00 N ATOM 227 CA LYS A 14 -4.804 0.245 1.659 1.00 0.00 C ATOM 228 C LYS A 14 -5.837 1.316 1.176 1.00 0.00 C ATOM 229 O LYS A 14 -6.991 1.271 1.608 1.00 0.00 O ATOM 230 CB LYS A 14 -3.792 0.792 2.699 1.00 0.00 C ATOM 231 CG LYS A 14 -4.414 1.303 4.017 1.00 0.00 C ATOM 232 CD LYS A 14 -3.402 1.875 5.038 1.00 0.00 C ATOM 233 CE LYS A 14 -2.355 0.901 5.623 1.00 0.00 C ATOM 234 NZ LYS A 14 -2.944 -0.164 6.457 1.00 0.00 N ATOM 0 H LYS A 14 -3.119 -0.148 0.443 1.00 0.00 H new ATOM 0 HA LYS A 14 -5.391 -0.517 2.172 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.077 0.004 2.935 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.230 1.606 2.242 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -5.145 2.076 3.781 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.957 0.483 4.487 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.868 2.696 4.559 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.965 2.302 5.868 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.798 0.445 4.805 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.639 1.465 6.220 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.188 -0.781 6.817 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.453 0.263 7.257 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.607 -0.726 5.885 1.00 0.00 H new