USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 124 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 1 GLU N :NH3+ 172:sc= -2.77! (180deg=-3.24!) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=-0.34) USER MOD Single : A 6 LYS NZ :NH3+ -157:sc= -0.0528 (180deg=-0.541) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -4.533 -3.524 8.216 1.00 1.00 N ATOM 2 CA GLU A 1 -3.376 -3.280 7.308 1.00 1.00 C ATOM 3 C GLU A 1 -2.619 -2.043 7.785 1.00 1.00 C ATOM 4 O GLU A 1 -2.494 -1.061 7.055 1.00 1.00 O ATOM 5 CB GLU A 1 -3.877 -3.068 5.872 1.00 1.00 C ATOM 6 CG GLU A 1 -5.186 -2.270 5.891 1.00 1.00 C ATOM 7 CD GLU A 1 -6.345 -3.173 6.306 1.00 1.00 C ATOM 8 OE1 GLU A 1 -6.297 -4.349 5.983 1.00 1.00 O ATOM 9 OE2 GLU A 1 -7.258 -2.681 6.949 1.00 1.00 O ATOM 0 H1 GLU A 1 -5.130 -4.280 7.823 1.00 1.00 H new ATOM 0 H2 GLU A 1 -4.185 -3.810 9.153 1.00 1.00 H new ATOM 0 H3 GLU A 1 -5.093 -2.652 8.307 1.00 1.00 H new ATOM 0 HA GLU A 1 -2.709 -4.142 7.323 1.00 1.00 H new ATOM 0 HB2 GLU A 1 -3.125 -2.536 5.289 1.00 1.00 H new ATOM 0 HB3 GLU A 1 -4.034 -4.031 5.386 1.00 1.00 H new ATOM 0 HG2 GLU A 1 -5.101 -1.433 6.584 1.00 1.00 H new ATOM 0 HG3 GLU A 1 -5.378 -1.849 4.904 1.00 1.00 H new ATOM 18 N LEU A 2 -2.110 -2.098 9.012 1.00 1.00 N ATOM 19 CA LEU A 2 -1.363 -0.975 9.563 1.00 1.00 C ATOM 20 C LEU A 2 -0.064 -0.792 8.785 1.00 1.00 C ATOM 21 O LEU A 2 0.354 0.330 8.504 1.00 1.00 O ATOM 22 CB LEU A 2 -1.052 -1.224 11.045 1.00 1.00 C ATOM 23 CG LEU A 2 -2.301 -0.962 11.909 1.00 1.00 C ATOM 24 CD1 LEU A 2 -2.078 -1.565 13.299 1.00 1.00 C ATOM 25 CD2 LEU A 2 -2.560 0.552 12.047 1.00 1.00 C ATOM 0 H LEU A 2 -2.200 -2.899 9.637 1.00 1.00 H new ATOM 0 HA LEU A 2 -1.965 -0.071 9.477 1.00 1.00 H new ATOM 0 HB2 LEU A 2 -0.715 -2.251 11.184 1.00 1.00 H new ATOM 0 HB3 LEU A 2 -0.237 -0.575 11.366 1.00 1.00 H new ATOM 0 HG LEU A 2 -3.166 -1.421 11.430 1.00 1.00 H new ATOM 0 HD11 LEU A 2 -2.956 -1.385 13.919 1.00 1.00 H new ATOM 0 HD12 LEU A 2 -1.912 -2.638 13.208 1.00 1.00 H new ATOM 0 HD13 LEU A 2 -1.207 -1.101 13.761 1.00 1.00 H new ATOM 0 HD21 LEU A 2 -3.446 0.715 12.661 1.00 1.00 H new ATOM 0 HD22 LEU A 2 -1.700 1.027 12.519 1.00 1.00 H new ATOM 0 HD23 LEU A 2 -2.718 0.986 11.059 1.00 1.00 H new ATOM 37 N TYR A 3 0.561 -1.914 8.429 1.00 1.00 N ATOM 38 CA TYR A 3 1.811 -1.885 7.669 1.00 1.00 C ATOM 39 C TYR A 3 1.492 -1.878 6.172 1.00 1.00 C ATOM 40 O TYR A 3 1.356 -2.930 5.546 1.00 1.00 O ATOM 41 CB TYR A 3 2.703 -3.107 8.033 1.00 1.00 C ATOM 42 CG TYR A 3 1.991 -4.006 9.022 1.00 1.00 C ATOM 43 CD1 TYR A 3 2.139 -3.792 10.398 1.00 1.00 C ATOM 44 CD2 TYR A 3 1.188 -5.055 8.560 1.00 1.00 C ATOM 45 CE1 TYR A 3 1.484 -4.630 11.311 1.00 1.00 C ATOM 46 CE2 TYR A 3 0.533 -5.890 9.471 1.00 1.00 C ATOM 47 CZ TYR A 3 0.681 -5.679 10.846 1.00 1.00 C ATOM 48 OH TYR A 3 0.037 -6.506 11.744 1.00 1.00 O ATOM 0 H TYR A 3 0.224 -2.850 8.653 1.00 1.00 H new ATOM 0 HA TYR A 3 2.364 -0.981 7.923 1.00 1.00 H new ATOM 0 HB2 TYR A 3 2.946 -3.669 7.131 1.00 1.00 H new ATOM 0 HB3 TYR A 3 3.646 -2.763 8.458 1.00 1.00 H new ATOM 0 HD1 TYR A 3 2.757 -2.982 10.755 1.00 1.00 H new ATOM 0 HD2 TYR A 3 1.074 -5.220 7.499 1.00 1.00 H new ATOM 0 HE1 TYR A 3 1.599 -4.467 12.372 1.00 1.00 H new ATOM 0 HE2 TYR A 3 -0.087 -6.698 9.113 1.00 1.00 H new ATOM 0 HH TYR A 3 -0.479 -7.181 11.255 1.00 1.00 H new ATOM 58 N GLU A 4 1.366 -0.676 5.611 1.00 1.00 N ATOM 59 CA GLU A 4 1.054 -0.514 4.189 1.00 1.00 C ATOM 60 C GLU A 4 2.321 -0.231 3.385 1.00 1.00 C ATOM 61 O GLU A 4 3.117 0.634 3.748 1.00 1.00 O ATOM 62 CB GLU A 4 0.054 0.636 4.003 1.00 1.00 C ATOM 63 CG GLU A 4 0.540 1.880 4.754 1.00 1.00 C ATOM 64 CD GLU A 4 -0.459 3.019 4.587 1.00 1.00 C ATOM 65 OE1 GLU A 4 -1.389 2.856 3.814 1.00 1.00 O ATOM 66 OE2 GLU A 4 -0.288 4.031 5.248 1.00 1.00 O ATOM 0 H GLU A 4 1.475 0.202 6.119 1.00 1.00 H new ATOM 0 HA GLU A 4 0.613 -1.442 3.825 1.00 1.00 H new ATOM 0 HB2 GLU A 4 -0.059 0.862 2.943 1.00 1.00 H new ATOM 0 HB3 GLU A 4 -0.928 0.339 4.372 1.00 1.00 H new ATOM 0 HG2 GLU A 4 0.666 1.649 5.812 1.00 1.00 H new ATOM 0 HG3 GLU A 4 1.516 2.184 4.376 1.00 1.00 H new ATOM 73 N ASN A 5 2.509 -0.966 2.290 1.00 1.00 N ATOM 74 CA ASN A 5 3.684 -0.775 1.444 1.00 1.00 C ATOM 75 C ASN A 5 3.351 0.160 0.281 1.00 1.00 C ATOM 76 O ASN A 5 2.273 0.750 0.240 1.00 1.00 O ATOM 77 CB ASN A 5 4.172 -2.126 0.926 1.00 1.00 C ATOM 78 CG ASN A 5 4.443 -3.061 2.100 1.00 1.00 C ATOM 79 OD1 ASN A 5 5.015 -2.643 3.106 1.00 1.00 O ATOM 80 ND2 ASN A 5 4.061 -4.306 2.027 1.00 1.00 N ATOM 0 H ASN A 5 1.869 -1.693 1.971 1.00 1.00 H new ATOM 0 HA ASN A 5 4.479 -0.318 2.033 1.00 1.00 H new ATOM 0 HB2 ASN A 5 3.424 -2.564 0.265 1.00 1.00 H new ATOM 0 HB3 ASN A 5 5.080 -1.994 0.337 1.00 1.00 H new ATOM 0 HD21 ASN A 5 4.236 -4.940 2.807 1.00 1.00 H new ATOM 0 HD22 ASN A 5 3.587 -4.646 1.190 1.00 1.00 H new ATOM 87 N LYS A 6 4.297 0.328 -0.641 1.00 1.00 N ATOM 88 CA LYS A 6 4.111 1.233 -1.784 1.00 1.00 C ATOM 89 C LYS A 6 3.721 0.521 -3.094 1.00 1.00 C ATOM 90 O LYS A 6 3.044 1.117 -3.914 1.00 1.00 O ATOM 91 CB LYS A 6 5.401 2.033 -2.022 1.00 1.00 C ATOM 92 CG LYS A 6 5.679 2.991 -0.842 1.00 1.00 C ATOM 93 CD LYS A 6 6.477 2.274 0.260 1.00 1.00 C ATOM 94 CE LYS A 6 6.876 3.278 1.343 1.00 1.00 C ATOM 95 NZ LYS A 6 7.842 4.269 0.787 1.00 1.00 N ATOM 0 H LYS A 6 5.199 -0.147 -0.623 1.00 1.00 H new ATOM 0 HA LYS A 6 3.278 1.884 -1.519 1.00 1.00 H new ATOM 0 HB2 LYS A 6 6.241 1.349 -2.146 1.00 1.00 H new ATOM 0 HB3 LYS A 6 5.315 2.603 -2.947 1.00 1.00 H new ATOM 0 HG2 LYS A 6 6.235 3.860 -1.195 1.00 1.00 H new ATOM 0 HG3 LYS A 6 4.737 3.359 -0.436 1.00 1.00 H new ATOM 0 HD2 LYS A 6 5.877 1.474 0.695 1.00 1.00 H new ATOM 0 HD3 LYS A 6 7.367 1.810 -0.165 1.00 1.00 H new ATOM 0 HE2 LYS A 6 5.991 3.791 1.719 1.00 1.00 H new ATOM 0 HE3 LYS A 6 7.324 2.755 2.188 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 8.397 4.686 1.562 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 8.482 3.793 0.120 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 7.322 5.020 0.291 1.00 1.00 H new ATOM 109 N PRO A 7 4.156 -0.693 -3.344 1.00 1.00 N ATOM 110 CA PRO A 7 3.864 -1.439 -4.599 1.00 1.00 C ATOM 111 C PRO A 7 2.799 -2.518 -4.426 1.00 1.00 C ATOM 112 O PRO A 7 2.238 -3.021 -5.399 1.00 1.00 O ATOM 113 CB PRO A 7 5.209 -2.063 -4.854 1.00 1.00 C ATOM 114 CG PRO A 7 5.674 -2.478 -3.484 1.00 1.00 C ATOM 115 CD PRO A 7 4.976 -1.526 -2.483 1.00 1.00 C ATOM 0 HA PRO A 7 3.467 -0.810 -5.396 1.00 1.00 H new ATOM 0 HB2 PRO A 7 5.133 -2.917 -5.527 1.00 1.00 H new ATOM 0 HB3 PRO A 7 5.898 -1.355 -5.314 1.00 1.00 H new ATOM 0 HG2 PRO A 7 5.411 -3.516 -3.282 1.00 1.00 H new ATOM 0 HG3 PRO A 7 6.758 -2.402 -3.402 1.00 1.00 H new ATOM 0 HD2 PRO A 7 4.374 -2.073 -1.758 1.00 1.00 H new ATOM 0 HD3 PRO A 7 5.697 -0.936 -1.917 1.00 1.00 H new ATOM 123 N ARG A 8 2.501 -2.831 -3.169 1.00 1.00 N ATOM 124 CA ARG A 8 1.478 -3.801 -2.812 1.00 1.00 C ATOM 125 C ARG A 8 0.293 -2.988 -2.336 1.00 1.00 C ATOM 126 O ARG A 8 -0.867 -3.302 -2.601 1.00 1.00 O ATOM 127 CB ARG A 8 2.038 -4.741 -1.719 1.00 1.00 C ATOM 128 CG ARG A 8 0.983 -5.163 -0.679 1.00 1.00 C ATOM 129 CD ARG A 8 -0.332 -5.648 -1.329 1.00 1.00 C ATOM 130 NE ARG A 8 -0.654 -6.989 -0.851 1.00 1.00 N ATOM 131 CZ ARG A 8 -1.469 -7.786 -1.536 1.00 1.00 C ATOM 132 NH1 ARG A 8 -1.991 -7.380 -2.662 1.00 1.00 N ATOM 133 NH2 ARG A 8 -1.752 -8.981 -1.097 1.00 1.00 N ATOM 0 H ARG A 8 2.968 -2.413 -2.364 1.00 1.00 H new ATOM 0 HA ARG A 8 1.175 -4.439 -3.642 1.00 1.00 H new ATOM 0 HB2 ARG A 8 2.449 -5.633 -2.192 1.00 1.00 H new ATOM 0 HB3 ARG A 8 2.862 -4.243 -1.209 1.00 1.00 H new ATOM 0 HG2 ARG A 8 1.391 -5.959 -0.056 1.00 1.00 H new ATOM 0 HG3 ARG A 8 0.770 -4.321 -0.021 1.00 1.00 H new ATOM 0 HD2 ARG A 8 -1.143 -4.961 -1.087 1.00 1.00 H new ATOM 0 HD3 ARG A 8 -0.232 -5.653 -2.414 1.00 1.00 H new ATOM 0 HE ARG A 8 -0.247 -7.321 0.023 1.00 1.00 H new ATOM 0 HH11 ARG A 8 -1.774 -6.449 -3.018 1.00 1.00 H new ATOM 0 HH12 ARG A 8 -2.616 -7.994 -3.185 1.00 1.00 H new ATOM 0 HH21 ARG A 8 -1.347 -9.312 -0.221 1.00 1.00 H new ATOM 0 HH22 ARG A 8 -2.378 -9.585 -1.630 1.00 1.00 H new ATOM 147 N ARG A 9 0.630 -1.878 -1.676 1.00 1.00 N ATOM 148 CA ARG A 9 -0.355 -0.923 -1.181 1.00 1.00 C ATOM 149 C ARG A 9 -0.140 0.464 -1.826 1.00 1.00 C ATOM 150 O ARG A 9 -0.094 1.482 -1.133 1.00 1.00 O ATOM 151 CB ARG A 9 -0.224 -0.839 0.349 1.00 1.00 C ATOM 152 CG ARG A 9 -1.079 -1.909 1.059 1.00 1.00 C ATOM 153 CD ARG A 9 -2.566 -1.782 0.681 1.00 1.00 C ATOM 154 NE ARG A 9 -2.873 -0.426 0.237 1.00 1.00 N ATOM 155 CZ ARG A 9 -4.121 0.034 0.260 1.00 1.00 C ATOM 156 NH1 ARG A 9 -5.085 -0.732 0.692 1.00 1.00 N ATOM 157 NH2 ARG A 9 -4.381 1.241 -0.164 1.00 1.00 N ATOM 0 H ARG A 9 1.595 -1.619 -1.471 1.00 1.00 H new ATOM 0 HA ARG A 9 -1.359 -1.255 -1.446 1.00 1.00 H new ATOM 0 HB2 ARG A 9 0.821 -0.964 0.631 1.00 1.00 H new ATOM 0 HB3 ARG A 9 -0.529 0.152 0.686 1.00 1.00 H new ATOM 0 HG2 ARG A 9 -0.718 -2.902 0.791 1.00 1.00 H new ATOM 0 HG3 ARG A 9 -0.967 -1.809 2.139 1.00 1.00 H new ATOM 0 HD2 ARG A 9 -2.807 -2.492 -0.110 1.00 1.00 H new ATOM 0 HD3 ARG A 9 -3.187 -2.038 1.539 1.00 1.00 H new ATOM 0 HE ARG A 9 -2.121 0.177 -0.095 1.00 1.00 H new ATOM 0 HH11 ARG A 9 -4.880 -1.679 1.010 1.00 1.00 H new ATOM 0 HH12 ARG A 9 -6.043 -0.384 0.711 1.00 1.00 H new ATOM 0 HH21 ARG A 9 -3.627 1.832 -0.513 1.00 1.00 H new ATOM 0 HH22 ARG A 9 -5.338 1.593 -0.146 1.00 1.00 H new ATOM 171 N PRO A 10 -0.003 0.519 -3.129 1.00 1.00 N ATOM 172 CA PRO A 10 0.215 1.795 -3.878 1.00 1.00 C ATOM 173 C PRO A 10 -1.000 2.718 -3.789 1.00 1.00 C ATOM 174 O PRO A 10 -2.133 2.254 -3.657 1.00 1.00 O ATOM 175 CB PRO A 10 0.483 1.330 -5.330 1.00 1.00 C ATOM 176 CG PRO A 10 -0.152 -0.017 -5.420 1.00 1.00 C ATOM 177 CD PRO A 10 -0.036 -0.629 -4.030 1.00 1.00 C ATOM 0 HA PRO A 10 1.037 2.384 -3.472 1.00 1.00 H new ATOM 0 HB2 PRO A 10 0.050 2.021 -6.053 1.00 1.00 H new ATOM 0 HB3 PRO A 10 1.552 1.279 -5.538 1.00 1.00 H new ATOM 0 HG2 PRO A 10 -1.195 0.063 -5.725 1.00 1.00 H new ATOM 0 HG3 PRO A 10 0.351 -0.637 -6.162 1.00 1.00 H new ATOM 0 HD2 PRO A 10 -0.881 -1.281 -3.811 1.00 1.00 H new ATOM 0 HD3 PRO A 10 0.866 -1.234 -3.936 1.00 1.00 H new ATOM 185 N TYR A 11 -0.754 4.021 -3.854 1.00 1.00 N ATOM 186 CA TYR A 11 -1.829 5.001 -3.771 1.00 1.00 C ATOM 187 C TYR A 11 -2.730 4.909 -4.999 1.00 1.00 C ATOM 188 O TYR A 11 -3.816 5.486 -5.029 1.00 1.00 O ATOM 189 CB TYR A 11 -1.235 6.408 -3.671 1.00 1.00 C ATOM 190 CG TYR A 11 -0.447 6.701 -4.925 1.00 1.00 C ATOM 191 CD1 TYR A 11 0.906 6.352 -4.997 1.00 1.00 C ATOM 192 CD2 TYR A 11 -1.073 7.315 -6.017 1.00 1.00 C ATOM 193 CE1 TYR A 11 1.636 6.616 -6.162 1.00 1.00 C ATOM 194 CE2 TYR A 11 -0.343 7.580 -7.182 1.00 1.00 C ATOM 195 CZ TYR A 11 1.011 7.229 -7.258 1.00 1.00 C ATOM 196 OH TYR A 11 1.730 7.492 -8.405 1.00 1.00 O ATOM 0 H TYR A 11 0.177 4.422 -3.964 1.00 1.00 H new ATOM 0 HA TYR A 11 -2.426 4.793 -2.883 1.00 1.00 H new ATOM 0 HB2 TYR A 11 -2.029 7.144 -3.545 1.00 1.00 H new ATOM 0 HB3 TYR A 11 -0.590 6.483 -2.795 1.00 1.00 H new ATOM 0 HD1 TYR A 11 1.387 5.879 -4.154 1.00 1.00 H new ATOM 0 HD2 TYR A 11 -2.118 7.584 -5.961 1.00 1.00 H new ATOM 0 HE1 TYR A 11 2.681 6.348 -6.217 1.00 1.00 H new ATOM 0 HE2 TYR A 11 -0.825 8.056 -8.023 1.00 1.00 H new ATOM 0 HH TYR A 11 1.146 7.918 -9.067 1.00 1.00 H new ATOM 206 N ILE A 12 -2.269 4.179 -6.008 1.00 1.00 N ATOM 207 CA ILE A 12 -3.040 4.017 -7.233 1.00 1.00 C ATOM 208 C ILE A 12 -4.353 3.299 -6.941 1.00 1.00 C ATOM 209 O ILE A 12 -5.408 3.684 -7.444 1.00 1.00 O ATOM 210 CB ILE A 12 -2.224 3.236 -8.268 1.00 1.00 C ATOM 211 CG1 ILE A 12 -1.034 4.092 -8.711 1.00 1.00 C ATOM 212 CG2 ILE A 12 -3.101 2.914 -9.481 1.00 1.00 C ATOM 213 CD1 ILE A 12 -0.072 3.244 -9.546 1.00 1.00 C ATOM 0 H ILE A 12 -1.372 3.694 -6.002 1.00 1.00 H new ATOM 0 HA ILE A 12 -3.268 5.003 -7.638 1.00 1.00 H new ATOM 0 HB ILE A 12 -1.868 2.305 -7.828 1.00 1.00 H new ATOM 0 HG12 ILE A 12 -1.383 4.944 -9.294 1.00 1.00 H new ATOM 0 HG13 ILE A 12 -0.517 4.493 -7.839 1.00 1.00 H new ATOM 0 HG21 ILE A 12 -2.517 2.359 -10.215 1.00 1.00 H new ATOM 0 HG22 ILE A 12 -3.953 2.312 -9.165 1.00 1.00 H new ATOM 0 HG23 ILE A 12 -3.458 3.842 -9.928 1.00 1.00 H new ATOM 0 HD11 ILE A 12 0.774 3.856 -9.860 1.00 1.00 H new ATOM 0 HD12 ILE A 12 0.288 2.407 -8.948 1.00 1.00 H new ATOM 0 HD13 ILE A 12 -0.591 2.864 -10.426 1.00 1.00 H new ATOM 225 N LEU A 13 -4.281 2.255 -6.120 1.00 1.00 N ATOM 226 CA LEU A 13 -5.472 1.495 -5.760 1.00 1.00 C ATOM 227 C LEU A 13 -6.269 2.252 -4.702 1.00 1.00 C ATOM 228 O LEU A 13 -5.673 3.050 -3.999 1.00 1.00 O ATOM 229 CB LEU A 13 -5.081 0.119 -5.214 1.00 1.00 C ATOM 230 CG LEU A 13 -4.316 -0.679 -6.281 1.00 1.00 C ATOM 231 CD1 LEU A 13 -3.801 -1.983 -5.666 1.00 1.00 C ATOM 232 CD2 LEU A 13 -5.246 -1.006 -7.467 1.00 1.00 C ATOM 233 OXT LEU A 13 -7.466 2.028 -4.615 1.00 1.00 O ATOM 0 H LEU A 13 -3.417 1.919 -5.695 1.00 1.00 H new ATOM 0 HA LEU A 13 -6.083 1.363 -6.653 1.00 1.00 H new ATOM 0 HB2 LEU A 13 -4.463 0.235 -4.324 1.00 1.00 H new ATOM 0 HB3 LEU A 13 -5.974 -0.428 -4.912 1.00 1.00 H new ATOM 0 HG LEU A 13 -3.478 -0.082 -6.640 1.00 1.00 H new ATOM 0 HD11 LEU A 13 -3.258 -2.552 -6.421 1.00 1.00 H new ATOM 0 HD12 LEU A 13 -3.135 -1.755 -4.834 1.00 1.00 H new ATOM 0 HD13 LEU A 13 -4.644 -2.572 -5.305 1.00 1.00 H new ATOM 0 HD21 LEU A 13 -4.694 -1.572 -8.217 1.00 1.00 H new ATOM 0 HD22 LEU A 13 -6.090 -1.599 -7.115 1.00 1.00 H new ATOM 0 HD23 LEU A 13 -5.612 -0.079 -7.908 1.00 1.00 H new TER 245 LEU A 13