USER MOD reduce.3.24.130724 H: found=0, std=0, add=254, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 252 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 SER OG : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot 88:sc= 0.605 USER MOD Single : A 25 GLN : amide:sc= -0.0262 K(o=-0.026,f=-2.2!) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 3.233 1.609 -2.585 1.00 15.33 N ATOM 2 CA PRO A 1 2.049 0.744 -2.562 1.00 42.45 C ATOM 3 C PRO A 1 2.115 -0.355 -3.617 1.00 54.35 C ATOM 4 O PRO A 1 1.730 -0.148 -4.768 1.00 73.04 O ATOM 5 CB PRO A 1 0.899 1.708 -2.865 1.00 44.42 C ATOM 6 CG PRO A 1 1.530 2.823 -3.626 1.00 2.54 C ATOM 7 CD PRO A 1 2.924 2.962 -3.078 1.00 13.14 C ATOM 0 H2 PRO A 1 3.948 1.188 -3.178 1.00 15.33 H new ATOM 0 H3 PRO A 1 3.624 1.672 -1.645 1.00 15.33 H new ATOM 0 HA PRO A 1 1.945 0.220 -1.612 1.00 42.45 H new ATOM 0 HB2 PRO A 1 0.118 1.222 -3.450 1.00 44.42 H new ATOM 0 HB3 PRO A 1 0.433 2.069 -1.948 1.00 44.42 H new ATOM 0 HG2 PRO A 1 1.550 2.604 -4.694 1.00 2.54 H new ATOM 0 HG3 PRO A 1 0.967 3.748 -3.501 1.00 2.54 H new ATOM 0 HD2 PRO A 1 3.628 3.280 -3.847 1.00 13.14 H new ATOM 0 HD3 PRO A 1 2.970 3.701 -2.278 1.00 13.14 H new ATOM 15 N VAL A 2 2.604 -1.524 -3.218 1.00 22.13 N ATOM 16 CA VAL A 2 2.718 -2.657 -4.129 1.00 4.33 C ATOM 17 C VAL A 2 1.367 -3.009 -4.740 1.00 50.31 C ATOM 18 O VAL A 2 1.296 -3.611 -5.811 1.00 61.34 O ATOM 19 CB VAL A 2 3.285 -3.898 -3.413 1.00 53.42 C ATOM 20 CG1 VAL A 2 4.780 -3.744 -3.181 1.00 21.30 C ATOM 21 CG2 VAL A 2 2.554 -4.134 -2.100 1.00 24.41 C ATOM 0 H VAL A 2 2.928 -1.712 -2.269 1.00 22.13 H new ATOM 0 HA VAL A 2 3.405 -2.358 -4.921 1.00 4.33 H new ATOM 0 HB VAL A 2 3.129 -4.768 -4.051 1.00 53.42 H new ATOM 0 HG11 VAL A 2 5.163 -4.630 -2.674 1.00 21.30 H new ATOM 0 HG12 VAL A 2 5.287 -3.626 -4.139 1.00 21.30 H new ATOM 0 HG13 VAL A 2 4.964 -2.865 -2.563 1.00 21.30 H new ATOM 0 HG21 VAL A 2 2.967 -5.014 -1.607 1.00 24.41 H new ATOM 0 HG22 VAL A 2 2.677 -3.265 -1.454 1.00 24.41 H new ATOM 0 HG23 VAL A 2 1.494 -4.292 -2.297 1.00 24.41 H new ATOM 31 N PHE A 3 0.295 -2.628 -4.052 1.00 65.13 N ATOM 32 CA PHE A 3 -1.055 -2.904 -4.527 1.00 55.12 C ATOM 33 C PHE A 3 -1.328 -2.180 -5.843 1.00 21.14 C ATOM 34 O PHE A 3 -2.110 -2.647 -6.671 1.00 11.23 O ATOM 35 CB PHE A 3 -2.084 -2.481 -3.477 1.00 14.13 C ATOM 36 CG PHE A 3 -3.275 -3.394 -3.402 1.00 3.22 C ATOM 37 CD1 PHE A 3 -3.116 -4.738 -3.105 1.00 50.11 C ATOM 38 CD2 PHE A 3 -4.552 -2.908 -3.629 1.00 13.01 C ATOM 39 CE1 PHE A 3 -4.209 -5.581 -3.035 1.00 53.31 C ATOM 40 CE2 PHE A 3 -5.649 -3.746 -3.560 1.00 13.12 C ATOM 41 CZ PHE A 3 -5.478 -5.084 -3.264 1.00 25.02 C ATOM 0 H PHE A 3 0.336 -2.128 -3.164 1.00 65.13 H new ATOM 0 HA PHE A 3 -1.140 -3.977 -4.698 1.00 55.12 H new ATOM 0 HB2 PHE A 3 -1.601 -2.446 -2.500 1.00 14.13 H new ATOM 0 HB3 PHE A 3 -2.425 -1.470 -3.701 1.00 14.13 H new ATOM 0 HD1 PHE A 3 -2.126 -5.132 -2.926 1.00 50.11 H new ATOM 0 HD2 PHE A 3 -4.692 -1.863 -3.862 1.00 13.01 H new ATOM 0 HE1 PHE A 3 -4.072 -6.627 -2.802 1.00 53.31 H new ATOM 0 HE2 PHE A 3 -6.640 -3.354 -3.738 1.00 13.12 H new ATOM 0 HZ PHE A 3 -6.334 -5.740 -3.212 1.00 25.02 H new ATOM 51 N VAL A 4 -0.677 -1.036 -6.027 1.00 42.04 N ATOM 52 CA VAL A 4 -0.847 -0.247 -7.241 1.00 54.25 C ATOM 53 C VAL A 4 0.124 -0.693 -8.328 1.00 72.53 C ATOM 54 O VAL A 4 -0.204 -0.672 -9.515 1.00 24.43 O ATOM 55 CB VAL A 4 -0.640 1.255 -6.969 1.00 30.25 C ATOM 56 CG1 VAL A 4 -0.960 2.073 -8.210 1.00 71.45 C ATOM 57 CG2 VAL A 4 -1.491 1.704 -5.790 1.00 42.23 C ATOM 0 H VAL A 4 -0.027 -0.635 -5.351 1.00 42.04 H new ATOM 0 HA VAL A 4 -1.869 -0.410 -7.582 1.00 54.25 H new ATOM 0 HB VAL A 4 0.407 1.420 -6.716 1.00 30.25 H new ATOM 0 HG11 VAL A 4 -0.808 3.131 -7.998 1.00 71.45 H new ATOM 0 HG12 VAL A 4 -0.304 1.769 -9.026 1.00 71.45 H new ATOM 0 HG13 VAL A 4 -1.998 1.906 -8.498 1.00 71.45 H new ATOM 0 HG21 VAL A 4 -1.333 2.768 -5.611 1.00 42.23 H new ATOM 0 HG22 VAL A 4 -2.543 1.526 -6.012 1.00 42.23 H new ATOM 0 HG23 VAL A 4 -1.207 1.141 -4.901 1.00 42.23 H new ATOM 67 N SER A 5 1.321 -1.098 -7.915 1.00 34.20 N ATOM 68 CA SER A 5 2.342 -1.547 -8.854 1.00 31.52 C ATOM 69 C SER A 5 1.945 -2.873 -9.495 1.00 75.45 C ATOM 70 O SER A 5 2.334 -3.171 -10.625 1.00 34.11 O ATOM 71 CB SER A 5 3.689 -1.695 -8.143 1.00 35.31 C ATOM 72 OG SER A 5 4.316 -0.436 -7.972 1.00 31.20 O ATOM 0 H SER A 5 1.607 -1.124 -6.936 1.00 34.20 H new ATOM 0 HA SER A 5 2.434 -0.796 -9.639 1.00 31.52 H new ATOM 0 HB2 SER A 5 3.541 -2.166 -7.171 1.00 35.31 H new ATOM 0 HB3 SER A 5 4.338 -2.353 -8.721 1.00 35.31 H new ATOM 0 HG SER A 5 5.174 -0.557 -7.514 1.00 31.20 H new ATOM 78 N VAL A 6 1.166 -3.667 -8.766 1.00 43.22 N ATOM 79 CA VAL A 6 0.714 -4.961 -9.263 1.00 3.11 C ATOM 80 C VAL A 6 -0.528 -4.812 -10.135 1.00 5.44 C ATOM 81 O VAL A 6 -0.829 -5.677 -10.957 1.00 42.45 O ATOM 82 CB VAL A 6 0.403 -5.929 -8.106 1.00 14.41 C ATOM 83 CG1 VAL A 6 -0.858 -5.496 -7.373 1.00 75.52 C ATOM 84 CG2 VAL A 6 0.267 -7.352 -8.624 1.00 75.25 C ATOM 0 H VAL A 6 0.835 -3.436 -7.829 1.00 43.22 H new ATOM 0 HA VAL A 6 1.527 -5.372 -9.862 1.00 3.11 H new ATOM 0 HB VAL A 6 1.233 -5.903 -7.399 1.00 14.41 H new ATOM 0 HG11 VAL A 6 -1.063 -6.191 -6.559 1.00 75.52 H new ATOM 0 HG12 VAL A 6 -0.717 -4.494 -6.968 1.00 75.52 H new ATOM 0 HG13 VAL A 6 -1.699 -5.492 -8.067 1.00 75.52 H new ATOM 0 HG21 VAL A 6 0.047 -8.022 -7.793 1.00 75.25 H new ATOM 0 HG22 VAL A 6 -0.543 -7.398 -9.352 1.00 75.25 H new ATOM 0 HG23 VAL A 6 1.199 -7.657 -9.099 1.00 75.25 H new ATOM 94 N TYR A 7 -1.245 -3.709 -9.949 1.00 45.01 N ATOM 95 CA TYR A 7 -2.456 -3.447 -10.717 1.00 43.43 C ATOM 96 C TYR A 7 -2.143 -2.625 -11.964 1.00 43.20 C ATOM 97 O TYR A 7 -2.866 -2.684 -12.959 1.00 54.21 O ATOM 98 CB TYR A 7 -3.483 -2.713 -9.854 1.00 55.11 C ATOM 99 CG TYR A 7 -4.800 -3.445 -9.726 1.00 72.15 C ATOM 100 CD1 TYR A 7 -5.735 -3.418 -10.753 1.00 54.25 C ATOM 101 CD2 TYR A 7 -5.108 -4.165 -8.579 1.00 34.42 C ATOM 102 CE1 TYR A 7 -6.940 -4.085 -10.641 1.00 1.33 C ATOM 103 CE2 TYR A 7 -6.310 -4.837 -8.458 1.00 1.41 C ATOM 104 CZ TYR A 7 -7.222 -4.793 -9.491 1.00 54.22 C ATOM 105 OH TYR A 7 -8.421 -5.460 -9.376 1.00 5.44 O ATOM 0 H TYR A 7 -1.008 -2.982 -9.273 1.00 45.01 H new ATOM 0 HA TYR A 7 -2.872 -4.405 -11.030 1.00 43.43 H new ATOM 0 HB2 TYR A 7 -3.065 -2.558 -8.859 1.00 55.11 H new ATOM 0 HB3 TYR A 7 -3.665 -1.727 -10.281 1.00 55.11 H new ATOM 0 HD1 TYR A 7 -5.516 -2.866 -11.655 1.00 54.25 H new ATOM 0 HD2 TYR A 7 -4.396 -4.201 -7.768 1.00 34.42 H new ATOM 0 HE1 TYR A 7 -7.656 -4.052 -11.449 1.00 1.33 H new ATOM 0 HE2 TYR A 7 -6.533 -5.393 -7.560 1.00 1.41 H new ATOM 0 HH TYR A 7 -8.463 -5.910 -8.506 1.00 5.44 H new ATOM 115 N LEU A 8 -1.059 -1.859 -11.903 1.00 12.22 N ATOM 116 CA LEU A 8 -0.648 -1.024 -13.026 1.00 64.23 C ATOM 117 C LEU A 8 0.376 -1.748 -13.896 1.00 14.30 C ATOM 118 O LEU A 8 0.753 -1.262 -14.962 1.00 34.53 O ATOM 119 CB LEU A 8 -0.062 0.295 -12.520 1.00 24.23 C ATOM 120 CG LEU A 8 1.416 0.266 -12.128 1.00 43.12 C ATOM 121 CD1 LEU A 8 2.293 0.580 -13.331 1.00 1.05 C ATOM 122 CD2 LEU A 8 1.688 1.247 -10.997 1.00 54.53 C ATOM 0 H LEU A 8 -0.449 -1.799 -11.088 1.00 12.22 H new ATOM 0 HA LEU A 8 -1.529 -0.814 -13.632 1.00 64.23 H new ATOM 0 HB2 LEU A 8 -0.197 1.050 -13.294 1.00 24.23 H new ATOM 0 HB3 LEU A 8 -0.641 0.618 -11.655 1.00 24.23 H new ATOM 0 HG LEU A 8 1.660 -0.737 -11.778 1.00 43.12 H new ATOM 0 HD11 LEU A 8 3.341 0.555 -13.033 1.00 1.05 H new ATOM 0 HD12 LEU A 8 2.119 -0.161 -14.111 1.00 1.05 H new ATOM 0 HD13 LEU A 8 2.047 1.572 -13.711 1.00 1.05 H new ATOM 0 HD21 LEU A 8 2.745 1.212 -10.732 1.00 54.53 H new ATOM 0 HD22 LEU A 8 1.428 2.255 -11.319 1.00 54.53 H new ATOM 0 HD23 LEU A 8 1.087 0.977 -10.129 1.00 54.53 H new ATOM 134 N ASN A 9 0.819 -2.912 -13.434 1.00 61.31 N ATOM 135 CA ASN A 9 1.798 -3.704 -14.171 1.00 34.12 C ATOM 136 C ASN A 9 1.111 -4.794 -14.988 1.00 70.11 C ATOM 137 O ASN A 9 1.365 -4.941 -16.184 1.00 3.23 O ATOM 138 CB ASN A 9 2.806 -4.333 -13.207 1.00 11.42 C ATOM 139 CG ASN A 9 3.567 -5.484 -13.836 1.00 1.42 C ATOM 140 OD1 ASN A 9 4.276 -5.306 -14.826 1.00 41.24 O ATOM 141 ND2 ASN A 9 3.423 -6.672 -13.261 1.00 72.25 N ATOM 0 H ASN A 9 0.516 -3.328 -12.553 1.00 61.31 H new ATOM 0 HA ASN A 9 2.326 -3.039 -14.855 1.00 34.12 H new ATOM 0 HB2 ASN A 9 3.512 -3.572 -12.876 1.00 11.42 H new ATOM 0 HB3 ASN A 9 2.283 -4.689 -12.320 1.00 11.42 H new ATOM 0 HD21 ASN A 9 3.911 -7.484 -13.639 1.00 72.25 H new ATOM 0 HD22 ASN A 9 2.824 -6.773 -12.441 1.00 72.25 H new ATOM 148 N ARG A 10 0.240 -5.556 -14.335 1.00 15.42 N ATOM 149 CA ARG A 10 -0.483 -6.633 -15.000 1.00 55.43 C ATOM 150 C ARG A 10 -1.515 -6.073 -15.976 1.00 64.32 C ATOM 151 O ARG A 10 -2.002 -6.784 -16.855 1.00 62.20 O ATOM 152 CB ARG A 10 -1.174 -7.526 -13.968 1.00 53.32 C ATOM 153 CG ARG A 10 -0.602 -8.932 -13.900 1.00 31.25 C ATOM 154 CD ARG A 10 -1.633 -9.929 -13.394 1.00 72.11 C ATOM 155 NE ARG A 10 -1.055 -10.886 -12.454 1.00 41.50 N ATOM 156 CZ ARG A 10 -0.322 -11.929 -12.825 1.00 71.43 C ATOM 157 NH1 ARG A 10 -0.079 -12.150 -14.110 1.00 10.21 N ATOM 158 NH2 ARG A 10 0.170 -12.755 -11.910 1.00 72.25 N ATOM 0 H ARG A 10 0.018 -5.447 -13.345 1.00 15.42 H new ATOM 0 HA ARG A 10 0.238 -7.228 -15.561 1.00 55.43 H new ATOM 0 HB2 ARG A 10 -1.092 -7.062 -12.985 1.00 53.32 H new ATOM 0 HB3 ARG A 10 -2.236 -7.586 -14.205 1.00 53.32 H new ATOM 0 HG2 ARG A 10 -0.257 -9.234 -14.889 1.00 31.25 H new ATOM 0 HG3 ARG A 10 0.267 -8.941 -13.243 1.00 31.25 H new ATOM 0 HD2 ARG A 10 -2.448 -9.392 -12.909 1.00 72.11 H new ATOM 0 HD3 ARG A 10 -2.063 -10.466 -14.239 1.00 72.11 H new ATOM 0 HE ARG A 10 -1.224 -10.745 -11.458 1.00 41.50 H new ATOM 0 HH11 ARG A 10 -0.456 -11.518 -14.816 1.00 10.21 H new ATOM 0 HH12 ARG A 10 0.484 -12.952 -14.392 1.00 10.21 H new ATOM 0 HH21 ARG A 10 -0.015 -12.589 -10.921 1.00 72.25 H new ATOM 0 HH22 ARG A 10 0.733 -13.556 -12.196 1.00 72.25 H new ATOM 172 N SER A 11 -1.843 -4.795 -15.815 1.00 24.35 N ATOM 173 CA SER A 11 -2.819 -4.142 -16.678 1.00 41.41 C ATOM 174 C SER A 11 -2.253 -3.936 -18.080 1.00 22.31 C ATOM 175 O SER A 11 -2.993 -3.916 -19.063 1.00 72.32 O ATOM 176 CB SER A 11 -3.238 -2.796 -16.083 1.00 4.12 C ATOM 177 OG SER A 11 -4.272 -2.960 -15.128 1.00 70.33 O ATOM 0 H SER A 11 -1.447 -4.191 -15.094 1.00 24.35 H new ATOM 0 HA SER A 11 -3.694 -4.788 -16.749 1.00 41.41 H new ATOM 0 HB2 SER A 11 -2.378 -2.319 -15.614 1.00 4.12 H new ATOM 0 HB3 SER A 11 -3.576 -2.132 -16.879 1.00 4.12 H new ATOM 0 HG SER A 11 -3.879 -3.123 -14.245 1.00 70.33 H new ATOM 183 N TRP A 12 -0.936 -3.784 -18.163 1.00 31.24 N ATOM 184 CA TRP A 12 -0.269 -3.580 -19.444 1.00 34.13 C ATOM 185 C TRP A 12 -0.683 -4.649 -20.449 1.00 31.20 C ATOM 186 O TRP A 12 -0.981 -4.346 -21.605 1.00 65.43 O ATOM 187 CB TRP A 12 1.249 -3.596 -19.260 1.00 10.40 C ATOM 188 CG TRP A 12 1.904 -2.297 -19.622 1.00 23.12 C ATOM 189 CD1 TRP A 12 2.726 -2.063 -20.687 1.00 5.11 C ATOM 190 CD2 TRP A 12 1.794 -1.056 -18.917 1.00 53.32 C ATOM 191 NE1 TRP A 12 3.134 -0.751 -20.687 1.00 14.53 N ATOM 192 CE2 TRP A 12 2.575 -0.111 -19.612 1.00 35.30 C ATOM 193 CE3 TRP A 12 1.110 -0.649 -17.768 1.00 75.45 C ATOM 194 CZ2 TRP A 12 2.689 1.212 -19.193 1.00 62.44 C ATOM 195 CZ3 TRP A 12 1.225 0.664 -17.354 1.00 73.22 C ATOM 196 CH2 TRP A 12 2.009 1.582 -18.065 1.00 72.14 C ATOM 0 H TRP A 12 -0.309 -3.798 -17.359 1.00 31.24 H new ATOM 0 HA TRP A 12 -0.570 -2.607 -19.832 1.00 34.13 H new ATOM 0 HB2 TRP A 12 1.480 -3.834 -18.222 1.00 10.40 H new ATOM 0 HB3 TRP A 12 1.674 -4.392 -19.872 1.00 10.40 H new ATOM 0 HD1 TRP A 12 3.013 -2.801 -21.421 1.00 5.11 H new ATOM 0 HE1 TRP A 12 3.753 -0.323 -21.376 1.00 14.53 H new ATOM 0 HE3 TRP A 12 0.502 -1.349 -17.214 1.00 75.45 H new ATOM 0 HZ2 TRP A 12 3.293 1.921 -19.739 1.00 62.44 H new ATOM 0 HZ3 TRP A 12 0.701 0.988 -16.467 1.00 73.22 H new ATOM 0 HH2 TRP A 12 2.078 2.602 -17.716 1.00 72.14 H new ATOM 207 N LEU A 13 -0.700 -5.900 -20.002 1.00 75.12 N ATOM 208 CA LEU A 13 -1.079 -7.015 -20.864 1.00 24.03 C ATOM 209 C LEU A 13 -2.454 -7.554 -20.485 1.00 14.22 C ATOM 210 O LEU A 13 -3.012 -8.404 -21.178 1.00 0.42 O ATOM 211 CB LEU A 13 -0.038 -8.132 -20.772 1.00 23.25 C ATOM 212 CG LEU A 13 1.306 -7.855 -21.446 1.00 3.31 C ATOM 213 CD1 LEU A 13 2.278 -7.225 -20.460 1.00 63.31 C ATOM 214 CD2 LEU A 13 1.887 -9.136 -22.026 1.00 32.44 C ATOM 0 H LEU A 13 -0.456 -6.168 -19.049 1.00 75.12 H new ATOM 0 HA LEU A 13 -1.123 -6.650 -21.890 1.00 24.03 H new ATOM 0 HB2 LEU A 13 0.144 -8.346 -19.719 1.00 23.25 H new ATOM 0 HB3 LEU A 13 -0.463 -9.034 -21.212 1.00 23.25 H new ATOM 0 HG LEU A 13 1.142 -7.152 -22.263 1.00 3.31 H new ATOM 0 HD11 LEU A 13 3.229 -7.035 -20.958 1.00 63.31 H new ATOM 0 HD12 LEU A 13 1.866 -6.285 -20.093 1.00 63.31 H new ATOM 0 HD13 LEU A 13 2.436 -7.903 -19.621 1.00 63.31 H new ATOM 0 HD21 LEU A 13 2.843 -8.919 -22.502 1.00 32.44 H new ATOM 0 HD22 LEU A 13 2.036 -9.863 -21.227 1.00 32.44 H new ATOM 0 HD23 LEU A 13 1.199 -9.545 -22.765 1.00 32.44 H new ATOM 226 N GLY A 14 -2.998 -7.051 -19.380 1.00 64.11 N ATOM 227 CA GLY A 14 -4.305 -7.492 -18.929 1.00 43.04 C ATOM 228 C GLY A 14 -5.433 -6.886 -19.740 1.00 44.35 C ATOM 229 O GLY A 14 -6.532 -7.439 -19.800 1.00 2.54 O ATOM 0 H GLY A 14 -2.556 -6.346 -18.790 1.00 64.11 H new ATOM 0 HA2 GLY A 14 -4.360 -8.579 -18.992 1.00 43.04 H new ATOM 0 HA3 GLY A 14 -4.433 -7.226 -17.880 1.00 43.04 H new ATOM 233 N LEU A 15 -5.163 -5.745 -20.366 1.00 65.41 N ATOM 234 CA LEU A 15 -6.164 -5.062 -21.177 1.00 52.30 C ATOM 235 C LEU A 15 -5.519 -4.384 -22.382 1.00 13.34 C ATOM 236 O LEU A 15 -5.943 -3.307 -22.801 1.00 13.43 O ATOM 237 CB LEU A 15 -6.911 -4.027 -20.334 1.00 53.32 C ATOM 238 CG LEU A 15 -8.438 -4.114 -20.362 1.00 3.01 C ATOM 239 CD1 LEU A 15 -8.950 -4.049 -21.792 1.00 72.03 C ATOM 240 CD2 LEU A 15 -8.911 -5.390 -19.681 1.00 53.11 C ATOM 0 H LEU A 15 -4.259 -5.274 -20.327 1.00 65.41 H new ATOM 0 HA LEU A 15 -6.873 -5.807 -21.539 1.00 52.30 H new ATOM 0 HB2 LEU A 15 -6.580 -4.123 -19.300 1.00 53.32 H new ATOM 0 HB3 LEU A 15 -6.617 -3.033 -20.671 1.00 53.32 H new ATOM 0 HG LEU A 15 -8.842 -3.262 -19.815 1.00 3.01 H new ATOM 0 HD11 LEU A 15 -10.038 -4.112 -21.792 1.00 72.03 H new ATOM 0 HD12 LEU A 15 -8.641 -3.108 -22.247 1.00 72.03 H new ATOM 0 HD13 LEU A 15 -8.538 -4.880 -22.364 1.00 72.03 H new ATOM 0 HD21 LEU A 15 -10.000 -5.436 -19.710 1.00 53.11 H new ATOM 0 HD22 LEU A 15 -8.498 -6.254 -20.201 1.00 53.11 H new ATOM 0 HD23 LEU A 15 -8.575 -5.395 -18.644 1.00 53.11 H new ATOM 252 N ARG A 16 -4.494 -5.023 -22.935 1.00 42.30 N ATOM 253 CA ARG A 16 -3.791 -4.482 -24.092 1.00 52.23 C ATOM 254 C ARG A 16 -3.421 -3.019 -23.868 1.00 43.43 C ATOM 255 O ARG A 16 -3.570 -2.186 -24.763 1.00 0.44 O ATOM 256 CB ARG A 16 -4.655 -4.614 -25.348 1.00 11.12 C ATOM 257 CG ARG A 16 -5.022 -6.049 -25.687 1.00 23.54 C ATOM 258 CD ARG A 16 -4.809 -6.345 -27.163 1.00 25.30 C ATOM 259 NE ARG A 16 -5.186 -7.713 -27.507 1.00 73.42 N ATOM 260 CZ ARG A 16 -4.471 -8.780 -27.170 1.00 25.40 C ATOM 261 NH1 ARG A 16 -3.346 -8.638 -26.483 1.00 4.02 N ATOM 262 NH2 ARG A 16 -4.880 -9.993 -27.520 1.00 20.12 N ATOM 0 H ARG A 16 -4.132 -5.916 -22.601 1.00 42.30 H new ATOM 0 HA ARG A 16 -2.873 -5.054 -24.228 1.00 52.23 H new ATOM 0 HB2 ARG A 16 -5.569 -4.037 -25.212 1.00 11.12 H new ATOM 0 HB3 ARG A 16 -4.123 -4.175 -26.192 1.00 11.12 H new ATOM 0 HG2 ARG A 16 -4.419 -6.731 -25.087 1.00 23.54 H new ATOM 0 HG3 ARG A 16 -6.064 -6.231 -25.425 1.00 23.54 H new ATOM 0 HD2 ARG A 16 -5.394 -5.646 -27.761 1.00 25.30 H new ATOM 0 HD3 ARG A 16 -3.762 -6.183 -27.418 1.00 25.30 H new ATOM 0 HE ARG A 16 -6.046 -7.857 -28.036 1.00 73.42 H new ATOM 0 HH11 ARG A 16 -3.028 -7.708 -26.212 1.00 4.02 H new ATOM 0 HH12 ARG A 16 -2.799 -9.459 -26.225 1.00 4.02 H new ATOM 0 HH21 ARG A 16 -5.745 -10.107 -28.049 1.00 20.12 H new ATOM 0 HH22 ARG A 16 -4.330 -10.811 -27.260 1.00 20.12 H new ATOM 276 N PHE A 17 -2.938 -2.713 -22.669 1.00 4.23 N ATOM 277 CA PHE A 17 -2.547 -1.350 -22.326 1.00 71.24 C ATOM 278 C PHE A 17 -3.766 -0.434 -22.267 1.00 1.11 C ATOM 279 O PHE A 17 -3.742 0.685 -22.782 1.00 62.42 O ATOM 280 CB PHE A 17 -1.541 -0.814 -23.347 1.00 10.33 C ATOM 281 CG PHE A 17 -0.595 -1.860 -23.863 1.00 73.02 C ATOM 282 CD1 PHE A 17 0.416 -2.357 -23.057 1.00 44.23 C ATOM 283 CD2 PHE A 17 -0.718 -2.347 -25.154 1.00 73.34 C ATOM 284 CE1 PHE A 17 1.288 -3.319 -23.531 1.00 23.05 C ATOM 285 CE2 PHE A 17 0.150 -3.310 -25.633 1.00 45.11 C ATOM 286 CZ PHE A 17 1.155 -3.797 -24.819 1.00 75.15 C ATOM 0 H PHE A 17 -2.808 -3.390 -21.918 1.00 4.23 H new ATOM 0 HA PHE A 17 -2.080 -1.369 -21.341 1.00 71.24 H new ATOM 0 HB2 PHE A 17 -2.084 -0.381 -24.187 1.00 10.33 H new ATOM 0 HB3 PHE A 17 -0.966 -0.009 -22.890 1.00 10.33 H new ATOM 0 HD1 PHE A 17 0.524 -1.989 -22.047 1.00 44.23 H new ATOM 0 HD2 PHE A 17 -1.502 -1.970 -25.794 1.00 73.34 H new ATOM 0 HE1 PHE A 17 2.074 -3.697 -22.893 1.00 23.05 H new ATOM 0 HE2 PHE A 17 0.043 -3.681 -26.642 1.00 45.11 H new ATOM 0 HZ PHE A 17 1.835 -4.550 -25.190 1.00 75.15 H new ATOM 296 N LEU A 18 -4.831 -0.916 -21.636 1.00 24.14 N ATOM 297 CA LEU A 18 -6.060 -0.142 -21.508 1.00 54.33 C ATOM 298 C LEU A 18 -6.462 0.006 -20.044 1.00 63.01 C ATOM 299 O LEU A 18 -7.034 1.021 -19.647 1.00 31.15 O ATOM 300 CB LEU A 18 -7.190 -0.810 -22.294 1.00 14.52 C ATOM 301 CG LEU A 18 -8.365 0.091 -22.677 1.00 41.40 C ATOM 302 CD1 LEU A 18 -8.730 -0.101 -24.141 1.00 5.31 C ATOM 303 CD2 LEU A 18 -9.566 -0.189 -21.785 1.00 65.42 C ATOM 0 H LEU A 18 -4.868 -1.840 -21.205 1.00 24.14 H new ATOM 0 HA LEU A 18 -5.878 0.852 -21.917 1.00 54.33 H new ATOM 0 HB2 LEU A 18 -6.770 -1.233 -23.207 1.00 14.52 H new ATOM 0 HB3 LEU A 18 -7.574 -1.642 -21.704 1.00 14.52 H new ATOM 0 HG LEU A 18 -8.064 1.129 -22.532 1.00 41.40 H new ATOM 0 HD11 LEU A 18 -9.568 0.548 -24.395 1.00 5.31 H new ATOM 0 HD12 LEU A 18 -7.873 0.151 -24.766 1.00 5.31 H new ATOM 0 HD13 LEU A 18 -9.011 -1.140 -24.313 1.00 5.31 H new ATOM 0 HD21 LEU A 18 -10.392 0.461 -22.072 1.00 65.42 H new ATOM 0 HD22 LEU A 18 -9.868 -1.230 -21.898 1.00 65.42 H new ATOM 0 HD23 LEU A 18 -9.299 0.001 -20.745 1.00 65.42 H new ATOM 315 N ARG A 19 -6.156 -1.012 -19.246 1.00 61.05 N ATOM 316 CA ARG A 19 -6.484 -0.995 -17.826 1.00 42.00 C ATOM 317 C ARG A 19 -5.465 -0.172 -17.043 1.00 31.13 C ATOM 318 O ARG A 19 -5.726 0.247 -15.916 1.00 12.33 O ATOM 319 CB ARG A 19 -6.535 -2.421 -17.275 1.00 61.35 C ATOM 320 CG ARG A 19 -7.914 -3.055 -17.353 1.00 33.10 C ATOM 321 CD ARG A 19 -8.581 -3.107 -15.987 1.00 53.54 C ATOM 322 NE ARG A 19 -9.436 -1.946 -15.752 1.00 20.14 N ATOM 323 CZ ARG A 19 -10.614 -1.770 -16.339 1.00 51.53 C ATOM 324 NH1 ARG A 19 -11.075 -2.674 -17.193 1.00 11.54 N ATOM 325 NH2 ARG A 19 -11.334 -0.687 -16.073 1.00 71.13 N ATOM 0 H ARG A 19 -5.681 -1.859 -19.559 1.00 61.05 H new ATOM 0 HA ARG A 19 -7.465 -0.533 -17.711 1.00 42.00 H new ATOM 0 HB2 ARG A 19 -5.828 -3.040 -17.827 1.00 61.35 H new ATOM 0 HB3 ARG A 19 -6.207 -2.412 -16.236 1.00 61.35 H new ATOM 0 HG2 ARG A 19 -8.538 -2.487 -18.043 1.00 33.10 H new ATOM 0 HG3 ARG A 19 -7.830 -4.064 -17.757 1.00 33.10 H new ATOM 0 HD2 ARG A 19 -9.175 -4.017 -15.908 1.00 53.54 H new ATOM 0 HD3 ARG A 19 -7.816 -3.157 -15.212 1.00 53.54 H new ATOM 0 HE ARG A 19 -9.110 -1.231 -15.101 1.00 20.14 H new ATOM 0 HH11 ARG A 19 -10.524 -3.507 -17.400 1.00 11.54 H new ATOM 0 HH12 ARG A 19 -11.980 -2.536 -17.642 1.00 11.54 H new ATOM 0 HH21 ARG A 19 -10.982 0.011 -15.417 1.00 71.13 H new ATOM 0 HH22 ARG A 19 -12.239 -0.553 -16.524 1.00 71.13 H new ATOM 339 N ALA A 20 -4.304 0.054 -17.648 1.00 22.00 N ATOM 340 CA ALA A 20 -3.247 0.827 -17.008 1.00 42.32 C ATOM 341 C ALA A 20 -3.147 2.224 -17.612 1.00 5.24 C ATOM 342 O ALA A 20 -2.940 3.207 -16.898 1.00 32.32 O ATOM 343 CB ALA A 20 -1.915 0.101 -17.129 1.00 0.54 C ATOM 0 H ALA A 20 -4.071 -0.287 -18.581 1.00 22.00 H new ATOM 0 HA ALA A 20 -3.496 0.933 -15.952 1.00 42.32 H new ATOM 0 HB1 ALA A 20 -1.135 0.690 -16.647 1.00 0.54 H new ATOM 0 HB2 ALA A 20 -1.986 -0.873 -16.645 1.00 0.54 H new ATOM 0 HB3 ALA A 20 -1.669 -0.034 -18.182 1.00 0.54 H new ATOM 349 N LEU A 21 -3.293 2.306 -18.929 1.00 41.14 N ATOM 350 CA LEU A 21 -3.218 3.584 -19.630 1.00 32.25 C ATOM 351 C LEU A 21 -4.306 4.536 -19.143 1.00 30.21 C ATOM 352 O LEU A 21 -4.224 5.746 -19.351 1.00 41.42 O ATOM 353 CB LEU A 21 -3.350 3.369 -21.138 1.00 41.34 C ATOM 354 CG LEU A 21 -2.688 4.423 -22.026 1.00 43.44 C ATOM 355 CD1 LEU A 21 -1.886 3.760 -23.136 1.00 35.23 C ATOM 356 CD2 LEU A 21 -3.733 5.362 -22.610 1.00 14.42 C ATOM 0 H LEU A 21 -3.464 1.503 -19.534 1.00 41.14 H new ATOM 0 HA LEU A 21 -2.247 4.031 -19.417 1.00 32.25 H new ATOM 0 HB2 LEU A 21 -2.925 2.396 -21.385 1.00 41.34 H new ATOM 0 HB3 LEU A 21 -4.410 3.326 -21.387 1.00 41.34 H new ATOM 0 HG LEU A 21 -2.004 5.009 -21.412 1.00 43.44 H new ATOM 0 HD11 LEU A 21 -1.422 4.526 -23.757 1.00 35.23 H new ATOM 0 HD12 LEU A 21 -1.112 3.130 -22.699 1.00 35.23 H new ATOM 0 HD13 LEU A 21 -2.549 3.148 -23.748 1.00 35.23 H new ATOM 0 HD21 LEU A 21 -3.243 6.105 -23.239 1.00 14.42 H new ATOM 0 HD22 LEU A 21 -4.442 4.790 -23.209 1.00 14.42 H new ATOM 0 HD23 LEU A 21 -4.264 5.864 -21.801 1.00 14.42 H new ATOM 368 N ARG A 22 -5.323 3.981 -18.492 1.00 71.20 N ATOM 369 CA ARG A 22 -6.427 4.781 -17.975 1.00 22.44 C ATOM 370 C ARG A 22 -6.236 5.074 -16.489 1.00 41.24 C ATOM 371 O ARG A 22 -6.997 5.837 -15.894 1.00 13.45 O ATOM 372 CB ARG A 22 -7.756 4.057 -18.196 1.00 15.15 C ATOM 373 CG ARG A 22 -8.354 4.289 -19.574 1.00 14.15 C ATOM 374 CD ARG A 22 -8.744 5.745 -19.774 1.00 2.42 C ATOM 375 NE ARG A 22 -7.739 6.481 -20.537 1.00 61.41 N ATOM 376 CZ ARG A 22 -7.967 7.658 -21.109 1.00 65.43 C ATOM 377 NH1 ARG A 22 -9.158 8.230 -21.005 1.00 21.13 N ATOM 378 NH2 ARG A 22 -7.001 8.265 -21.787 1.00 71.24 N ATOM 0 H ARG A 22 -5.405 2.981 -18.310 1.00 71.20 H new ATOM 0 HA ARG A 22 -6.442 5.727 -18.516 1.00 22.44 H new ATOM 0 HB2 ARG A 22 -7.606 2.987 -18.050 1.00 15.15 H new ATOM 0 HB3 ARG A 22 -8.469 4.385 -17.440 1.00 15.15 H new ATOM 0 HG2 ARG A 22 -7.634 3.996 -20.338 1.00 14.15 H new ATOM 0 HG3 ARG A 22 -9.231 3.655 -19.702 1.00 14.15 H new ATOM 0 HD2 ARG A 22 -9.702 5.796 -20.292 1.00 2.42 H new ATOM 0 HD3 ARG A 22 -8.882 6.220 -18.803 1.00 2.42 H new ATOM 0 HE ARG A 22 -6.811 6.069 -20.636 1.00 61.41 H new ATOM 0 HH11 ARG A 22 -9.903 7.766 -20.485 1.00 21.13 H new ATOM 0 HH12 ARG A 22 -9.330 9.134 -21.445 1.00 21.13 H new ATOM 0 HH21 ARG A 22 -6.083 7.828 -21.869 1.00 71.24 H new ATOM 0 HH22 ARG A 22 -7.176 9.169 -22.226 1.00 71.24 H new ATOM 392 N LEU A 23 -5.216 4.463 -15.897 1.00 44.44 N ATOM 393 CA LEU A 23 -4.924 4.659 -14.481 1.00 72.54 C ATOM 394 C LEU A 23 -3.625 5.436 -14.295 1.00 14.22 C ATOM 395 O LEU A 23 -3.380 6.007 -13.232 1.00 25.13 O ATOM 396 CB LEU A 23 -4.830 3.308 -13.769 1.00 13.10 C ATOM 397 CG LEU A 23 -4.986 3.339 -12.248 1.00 52.22 C ATOM 398 CD1 LEU A 23 -6.386 2.900 -11.846 1.00 25.10 C ATOM 399 CD2 LEU A 23 -3.937 2.457 -11.586 1.00 55.34 C ATOM 0 H LEU A 23 -4.577 3.828 -16.375 1.00 44.44 H new ATOM 0 HA LEU A 23 -5.737 5.238 -14.044 1.00 72.54 H new ATOM 0 HB2 LEU A 23 -5.595 2.649 -14.179 1.00 13.10 H new ATOM 0 HB3 LEU A 23 -3.865 2.861 -14.006 1.00 13.10 H new ATOM 0 HG LEU A 23 -4.837 4.364 -11.907 1.00 52.22 H new ATOM 0 HD11 LEU A 23 -6.478 2.928 -10.760 1.00 25.10 H new ATOM 0 HD12 LEU A 23 -7.120 3.572 -12.290 1.00 25.10 H new ATOM 0 HD13 LEU A 23 -6.564 1.884 -12.199 1.00 25.10 H new ATOM 0 HD21 LEU A 23 -4.063 2.491 -10.504 1.00 55.34 H new ATOM 0 HD22 LEU A 23 -4.054 1.430 -11.933 1.00 55.34 H new ATOM 0 HD23 LEU A 23 -2.942 2.817 -11.847 1.00 55.34 H new ATOM 411 N ILE A 24 -2.799 5.456 -15.335 1.00 70.11 N ATOM 412 CA ILE A 24 -1.527 6.166 -15.286 1.00 53.55 C ATOM 413 C ILE A 24 -1.631 7.526 -15.969 1.00 42.10 C ATOM 414 O ILE A 24 -0.768 8.386 -15.795 1.00 24.33 O ATOM 415 CB ILE A 24 -0.402 5.354 -15.954 1.00 74.33 C ATOM 416 CG1 ILE A 24 0.966 5.905 -15.547 1.00 34.54 C ATOM 417 CG2 ILE A 24 -0.559 5.376 -17.467 1.00 51.44 C ATOM 418 CD1 ILE A 24 1.688 5.041 -14.536 1.00 41.14 C ATOM 0 H ILE A 24 -2.988 4.989 -16.222 1.00 70.11 H new ATOM 0 HA ILE A 24 -1.285 6.307 -14.233 1.00 53.55 H new ATOM 0 HB ILE A 24 -0.471 4.320 -15.616 1.00 74.33 H new ATOM 0 HG12 ILE A 24 1.588 6.006 -16.437 1.00 34.54 H new ATOM 0 HG13 ILE A 24 0.838 6.905 -15.133 1.00 34.54 H new ATOM 0 HG21 ILE A 24 0.244 4.798 -17.925 1.00 51.44 H new ATOM 0 HG22 ILE A 24 -1.521 4.941 -17.739 1.00 51.44 H new ATOM 0 HG23 ILE A 24 -0.513 6.405 -17.823 1.00 51.44 H new ATOM 0 HD11 ILE A 24 2.650 5.492 -14.293 1.00 41.14 H new ATOM 0 HD12 ILE A 24 1.086 4.960 -13.631 1.00 41.14 H new ATOM 0 HD13 ILE A 24 1.848 4.047 -14.955 1.00 41.14 H new ATOM 430 N GLN A 25 -2.694 7.713 -16.745 1.00 3.32 N ATOM 431 CA GLN A 25 -2.910 8.969 -17.453 1.00 14.43 C ATOM 432 C GLN A 25 -4.066 9.750 -16.835 1.00 72.23 C ATOM 433 O GLN A 25 -4.252 10.933 -17.119 1.00 44.42 O ATOM 434 CB GLN A 25 -3.192 8.703 -18.932 1.00 50.45 C ATOM 435 CG GLN A 25 -2.858 9.879 -19.836 1.00 52.13 C ATOM 436 CD GLN A 25 -1.394 9.917 -20.228 1.00 10.24 C ATOM 437 OE1 GLN A 25 -0.509 9.826 -19.376 1.00 34.11 O ATOM 438 NE2 GLN A 25 -1.130 10.052 -21.522 1.00 12.41 N ATOM 0 H GLN A 25 -3.418 7.011 -16.899 1.00 3.32 H new ATOM 0 HA GLN A 25 -2.003 9.567 -17.365 1.00 14.43 H new ATOM 0 HB2 GLN A 25 -2.617 7.834 -19.252 1.00 50.45 H new ATOM 0 HB3 GLN A 25 -4.245 8.450 -19.053 1.00 50.45 H new ATOM 0 HG2 GLN A 25 -3.470 9.825 -20.736 1.00 52.13 H new ATOM 0 HG3 GLN A 25 -3.118 10.808 -19.329 1.00 52.13 H new ATOM 0 HE21 GLN A 25 -1.894 10.124 -22.194 1.00 12.41 H new ATOM 0 HE22 GLN A 25 -0.163 10.084 -21.845 1.00 12.41 H new ATOM 447 N PHE A 26 -4.842 9.079 -15.990 1.00 4.13 N ATOM 448 CA PHE A 26 -5.981 9.709 -15.333 1.00 2.42 C ATOM 449 C PHE A 26 -5.519 10.807 -14.379 1.00 14.41 C ATOM 450 O PHE A 26 -6.202 11.816 -14.200 1.00 44.32 O ATOM 451 CB PHE A 26 -6.798 8.665 -14.569 1.00 52.35 C ATOM 452 CG PHE A 26 -7.838 9.262 -13.665 1.00 0.32 C ATOM 453 CD1 PHE A 26 -8.766 10.167 -14.156 1.00 24.11 C ATOM 454 CD2 PHE A 26 -7.888 8.919 -12.324 1.00 31.45 C ATOM 455 CE1 PHE A 26 -9.723 10.718 -13.325 1.00 42.33 C ATOM 456 CE2 PHE A 26 -8.843 9.466 -11.488 1.00 54.41 C ATOM 457 CZ PHE A 26 -9.763 10.367 -11.990 1.00 64.31 C ATOM 0 H PHE A 26 -4.703 8.099 -15.744 1.00 4.13 H new ATOM 0 HA PHE A 26 -6.609 10.160 -16.102 1.00 2.42 H new ATOM 0 HB2 PHE A 26 -7.286 8.003 -15.284 1.00 52.35 H new ATOM 0 HB3 PHE A 26 -6.122 8.050 -13.975 1.00 52.35 H new ATOM 0 HD1 PHE A 26 -8.741 10.445 -15.199 1.00 24.11 H new ATOM 0 HD2 PHE A 26 -7.172 8.215 -11.927 1.00 31.45 H new ATOM 0 HE1 PHE A 26 -10.440 11.423 -13.720 1.00 42.33 H new ATOM 0 HE2 PHE A 26 -8.870 9.190 -10.444 1.00 54.41 H new ATOM 0 HZ PHE A 26 -10.511 10.796 -11.340 1.00 64.31 H new ATOM 467 N SER A 27 -4.357 10.602 -13.768 1.00 43.42 N ATOM 468 CA SER A 27 -3.805 11.572 -12.829 1.00 33.01 C ATOM 469 C SER A 27 -2.593 12.279 -13.427 1.00 62.01 C ATOM 470 O SER A 27 -1.708 12.734 -12.704 1.00 24.03 O ATOM 471 CB SER A 27 -3.413 10.881 -11.521 1.00 52.05 C ATOM 472 OG SER A 27 -3.793 11.659 -10.400 1.00 3.23 O ATOM 0 H SER A 27 -3.779 9.773 -13.906 1.00 43.42 H new ATOM 0 HA SER A 27 -4.573 12.318 -12.622 1.00 33.01 H new ATOM 0 HB2 SER A 27 -3.889 9.902 -11.466 1.00 52.05 H new ATOM 0 HB3 SER A 27 -2.336 10.713 -11.503 1.00 52.05 H new ATOM 0 HG SER A 27 -3.533 11.195 -9.577 1.00 3.23 H new ATOM 478 N GLU A 28 -2.561 12.366 -14.753 1.00 53.43 N ATOM 479 CA GLU A 28 -1.457 13.017 -15.449 1.00 54.02 C ATOM 480 C GLU A 28 -0.132 12.334 -15.125 1.00 62.23 C ATOM 481 O GLU A 28 0.912 12.696 -15.666 1.00 64.11 O ATOM 482 CB GLU A 28 -1.387 14.497 -15.069 1.00 10.44 C ATOM 483 CG GLU A 28 -1.791 15.435 -16.194 1.00 15.03 C ATOM 484 CD GLU A 28 -1.778 16.892 -15.773 1.00 21.34 C ATOM 485 OE1 GLU A 28 -0.677 17.430 -15.531 1.00 34.32 O ATOM 486 OE2 GLU A 28 -2.869 17.493 -15.685 1.00 42.52 O ATOM 0 H GLU A 28 -3.286 11.994 -15.366 1.00 53.43 H new ATOM 0 HA GLU A 28 -1.637 12.933 -16.521 1.00 54.02 H new ATOM 0 HB2 GLU A 28 -2.034 14.674 -14.210 1.00 10.44 H new ATOM 0 HB3 GLU A 28 -0.370 14.735 -14.756 1.00 10.44 H new ATOM 0 HG2 GLU A 28 -1.113 15.298 -17.037 1.00 15.03 H new ATOM 0 HG3 GLU A 28 -2.790 15.170 -16.542 1.00 15.03 H new TER 493 GLU A 28