USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 177 hydrogens (2 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 LYS N :NH3+ 138:sc= 0.0608 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 154:sc= 0 (180deg=-0.748) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 7 ASN : amide:sc= -2.54! C(o=-2.5!,f=-5.7!) USER MOD Single : A 10 ASN : amide:sc= -1.38 K(o=-1.4,f=0.73) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.0237 USER MOD Single : A 13 ASN : amide:sc= -0.865 K(o=-0.87,f=-0.0099) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ -169:sc= -0.0198 (180deg=-0.192) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 17.288 -0.012 3.284 1.00 0.00 N ATOM 2 CA LYS A 1 16.769 0.051 1.893 1.00 0.00 C ATOM 3 C LYS A 1 15.438 0.796 1.834 1.00 0.00 C ATOM 4 O LYS A 1 14.750 0.938 2.846 1.00 0.00 O ATOM 5 CB LYS A 1 16.600 -1.380 1.372 1.00 0.00 C ATOM 6 CG LYS A 1 16.146 -1.454 -0.077 1.00 0.00 C ATOM 7 CD LYS A 1 16.931 -2.497 -0.856 1.00 0.00 C ATOM 8 CE LYS A 1 16.072 -3.158 -1.922 1.00 0.00 C ATOM 9 NZ LYS A 1 15.196 -4.218 -1.352 1.00 0.00 N ATOM 0 H1 LYS A 1 17.672 -0.961 3.469 1.00 0.00 H new ATOM 0 H2 LYS A 1 18.040 0.696 3.406 1.00 0.00 H new ATOM 0 H3 LYS A 1 16.516 0.185 3.952 1.00 0.00 H new ATOM 0 HA LYS A 1 17.477 0.597 1.270 1.00 0.00 H new ATOM 0 HB2 LYS A 1 17.548 -1.908 1.474 1.00 0.00 H new ATOM 0 HB3 LYS A 1 15.876 -1.902 1.997 1.00 0.00 H new ATOM 0 HG2 LYS A 1 15.084 -1.694 -0.114 1.00 0.00 H new ATOM 0 HG3 LYS A 1 16.269 -0.479 -0.548 1.00 0.00 H new ATOM 0 HD2 LYS A 1 17.797 -2.028 -1.324 1.00 0.00 H new ATOM 0 HD3 LYS A 1 17.310 -3.255 -0.171 1.00 0.00 H new ATOM 0 HE2 LYS A 1 15.457 -2.403 -2.412 1.00 0.00 H new ATOM 0 HE3 LYS A 1 16.715 -3.592 -2.688 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 14.355 -4.334 -1.953 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 15.719 -5.116 -1.311 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 14.901 -3.946 -0.393 1.00 0.00 H new ATOM 25 N TRP A 2 15.082 1.266 0.643 1.00 0.00 N ATOM 26 CA TRP A 2 13.834 1.995 0.446 1.00 0.00 C ATOM 27 C TRP A 2 12.654 1.033 0.326 1.00 0.00 C ATOM 28 O TRP A 2 11.568 1.420 -0.102 1.00 0.00 O ATOM 29 CB TRP A 2 13.923 2.870 -0.806 1.00 0.00 C ATOM 30 CG TRP A 2 14.210 2.093 -2.056 1.00 0.00 C ATOM 31 CD1 TRP A 2 15.436 1.712 -2.521 1.00 0.00 C ATOM 32 CD2 TRP A 2 13.252 1.603 -3.002 1.00 0.00 C ATOM 33 NE1 TRP A 2 15.299 1.014 -3.696 1.00 0.00 N ATOM 34 CE2 TRP A 2 13.968 0.934 -4.012 1.00 0.00 C ATOM 35 CE3 TRP A 2 11.858 1.664 -3.093 1.00 0.00 C ATOM 36 CZ2 TRP A 2 13.337 0.330 -5.097 1.00 0.00 C ATOM 37 CZ3 TRP A 2 11.234 1.065 -4.171 1.00 0.00 C ATOM 38 CH2 TRP A 2 11.973 0.405 -5.160 1.00 0.00 C ATOM 0 H TRP A 2 15.642 1.155 -0.202 1.00 0.00 H new ATOM 0 HA TRP A 2 13.673 2.632 1.316 1.00 0.00 H new ATOM 0 HB2 TRP A 2 12.984 3.410 -0.930 1.00 0.00 H new ATOM 0 HB3 TRP A 2 14.704 3.617 -0.664 1.00 0.00 H new ATOM 0 HD1 TRP A 2 16.376 1.928 -2.036 1.00 0.00 H new ATOM 0 HE1 TRP A 2 16.063 0.619 -4.244 1.00 0.00 H new ATOM 0 HE3 TRP A 2 11.279 2.170 -2.335 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 13.905 -0.179 -5.861 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 10.158 1.107 -4.252 1.00 0.00 H new ATOM 0 HH2 TRP A 2 11.456 -0.054 -5.989 1.00 0.00 H new ATOM 49 N ALA A 3 12.875 -0.222 0.705 1.00 0.00 N ATOM 50 CA ALA A 3 11.830 -1.238 0.637 1.00 0.00 C ATOM 51 C ALA A 3 10.843 -1.103 1.793 1.00 0.00 C ATOM 52 O ALA A 3 10.105 -2.038 2.102 1.00 0.00 O ATOM 53 CB ALA A 3 12.448 -2.628 0.630 1.00 0.00 C ATOM 0 H ALA A 3 13.769 -0.560 1.062 1.00 0.00 H new ATOM 0 HA ALA A 3 11.278 -1.088 -0.291 1.00 0.00 H new ATOM 0 HB1 ALA A 3 11.658 -3.377 0.579 1.00 0.00 H new ATOM 0 HB2 ALA A 3 13.102 -2.731 -0.236 1.00 0.00 H new ATOM 0 HB3 ALA A 3 13.027 -2.773 1.542 1.00 0.00 H new ATOM 59 N SER A 4 10.833 0.065 2.428 1.00 0.00 N ATOM 60 CA SER A 4 9.934 0.317 3.547 1.00 0.00 C ATOM 61 C SER A 4 8.819 1.279 3.147 1.00 0.00 C ATOM 62 O SER A 4 8.233 1.952 3.996 1.00 0.00 O ATOM 63 CB SER A 4 10.710 0.883 4.738 1.00 0.00 C ATOM 64 OG SER A 4 11.841 0.084 5.037 1.00 0.00 O ATOM 0 H SER A 4 11.437 0.851 2.186 1.00 0.00 H new ATOM 0 HA SER A 4 9.483 -0.632 3.836 1.00 0.00 H new ATOM 0 HB2 SER A 4 11.029 1.902 4.517 1.00 0.00 H new ATOM 0 HB3 SER A 4 10.057 0.935 5.609 1.00 0.00 H new ATOM 0 HG SER A 4 12.320 0.468 5.801 1.00 0.00 H new ATOM 70 N LEU A 5 8.527 1.337 1.851 1.00 0.00 N ATOM 71 CA LEU A 5 7.479 2.216 1.343 1.00 0.00 C ATOM 72 C LEU A 5 6.464 1.434 0.515 1.00 0.00 C ATOM 73 O LEU A 5 5.328 1.871 0.338 1.00 0.00 O ATOM 74 CB LEU A 5 8.082 3.345 0.500 1.00 0.00 C ATOM 75 CG LEU A 5 8.914 2.892 -0.704 1.00 0.00 C ATOM 76 CD1 LEU A 5 8.039 2.753 -1.940 1.00 0.00 C ATOM 77 CD2 LEU A 5 10.048 3.873 -0.963 1.00 0.00 C ATOM 0 H LEU A 5 9.001 0.787 1.135 1.00 0.00 H new ATOM 0 HA LEU A 5 6.965 2.651 2.200 1.00 0.00 H new ATOM 0 HB2 LEU A 5 7.272 3.981 0.142 1.00 0.00 H new ATOM 0 HB3 LEU A 5 8.710 3.961 1.144 1.00 0.00 H new ATOM 0 HG LEU A 5 9.343 1.916 -0.477 1.00 0.00 H new ATOM 0 HD11 LEU A 5 8.649 2.430 -2.784 1.00 0.00 H new ATOM 0 HD12 LEU A 5 7.259 2.014 -1.753 1.00 0.00 H new ATOM 0 HD13 LEU A 5 7.580 3.714 -2.171 1.00 0.00 H new ATOM 0 HD21 LEU A 5 10.630 3.538 -1.821 1.00 0.00 H new ATOM 0 HD22 LEU A 5 9.635 4.861 -1.168 1.00 0.00 H new ATOM 0 HD23 LEU A 5 10.692 3.924 -0.085 1.00 0.00 H new ATOM 89 N TRP A 6 6.884 0.279 0.004 1.00 0.00 N ATOM 90 CA TRP A 6 6.009 -0.556 -0.811 1.00 0.00 C ATOM 91 C TRP A 6 5.059 -1.376 0.059 1.00 0.00 C ATOM 92 O TRP A 6 3.925 -1.643 -0.334 1.00 0.00 O ATOM 93 CB TRP A 6 6.840 -1.479 -1.715 1.00 0.00 C ATOM 94 CG TRP A 6 7.133 -2.826 -1.117 1.00 0.00 C ATOM 95 CD1 TRP A 6 8.260 -3.195 -0.440 1.00 0.00 C ATOM 96 CD2 TRP A 6 6.286 -3.983 -1.146 1.00 0.00 C ATOM 97 NE1 TRP A 6 8.164 -4.508 -0.044 1.00 0.00 N ATOM 98 CE2 TRP A 6 6.962 -5.013 -0.466 1.00 0.00 C ATOM 99 CE3 TRP A 6 5.020 -4.245 -1.680 1.00 0.00 C ATOM 100 CZ2 TRP A 6 6.414 -6.284 -0.306 1.00 0.00 C ATOM 101 CZ3 TRP A 6 4.478 -5.506 -1.520 1.00 0.00 C ATOM 102 CH2 TRP A 6 5.174 -6.512 -0.838 1.00 0.00 C ATOM 0 H TRP A 6 7.822 -0.098 0.140 1.00 0.00 H new ATOM 0 HA TRP A 6 5.406 0.101 -1.438 1.00 0.00 H new ATOM 0 HB2 TRP A 6 6.310 -1.620 -2.657 1.00 0.00 H new ATOM 0 HB3 TRP A 6 7.783 -0.986 -1.950 1.00 0.00 H new ATOM 0 HD1 TRP A 6 9.104 -2.550 -0.244 1.00 0.00 H new ATOM 0 HE1 TRP A 6 8.872 -5.023 0.479 1.00 0.00 H new ATOM 0 HE3 TRP A 6 4.476 -3.476 -2.208 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 6.949 -7.062 0.219 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 3.501 -5.719 -1.928 1.00 0.00 H new ATOM 0 HH2 TRP A 6 4.723 -7.487 -0.730 1.00 0.00 H new ATOM 113 N ASN A 7 5.536 -1.782 1.235 1.00 0.00 N ATOM 114 CA ASN A 7 4.733 -2.586 2.156 1.00 0.00 C ATOM 115 C ASN A 7 3.366 -1.956 2.397 1.00 0.00 C ATOM 116 O ASN A 7 2.398 -2.651 2.706 1.00 0.00 O ATOM 117 CB ASN A 7 5.461 -2.770 3.489 1.00 0.00 C ATOM 118 CG ASN A 7 6.614 -1.800 3.666 1.00 0.00 C ATOM 119 OD1 ASN A 7 7.780 -2.194 3.642 1.00 0.00 O ATOM 120 ND2 ASN A 7 6.292 -0.525 3.846 1.00 0.00 N ATOM 0 H ASN A 7 6.474 -1.568 1.573 1.00 0.00 H new ATOM 0 HA ASN A 7 4.585 -3.562 1.693 1.00 0.00 H new ATOM 0 HB2 ASN A 7 4.752 -2.638 4.306 1.00 0.00 H new ATOM 0 HB3 ASN A 7 5.837 -3.791 3.555 1.00 0.00 H new ATOM 0 HD21 ASN A 7 7.025 0.173 3.972 1.00 0.00 H new ATOM 0 HD22 ASN A 7 5.312 -0.243 3.859 1.00 0.00 H new ATOM 127 N TRP A 8 3.294 -0.640 2.252 1.00 0.00 N ATOM 128 CA TRP A 8 2.044 0.083 2.452 1.00 0.00 C ATOM 129 C TRP A 8 1.521 0.638 1.131 1.00 0.00 C ATOM 130 O TRP A 8 0.325 0.888 0.981 1.00 0.00 O ATOM 131 CB TRP A 8 2.237 1.205 3.481 1.00 0.00 C ATOM 132 CG TRP A 8 2.391 2.571 2.881 1.00 0.00 C ATOM 133 CD1 TRP A 8 3.557 3.191 2.548 1.00 0.00 C ATOM 134 CD2 TRP A 8 1.341 3.484 2.551 1.00 0.00 C ATOM 135 NE1 TRP A 8 3.298 4.439 2.032 1.00 0.00 N ATOM 136 CE2 TRP A 8 1.942 4.641 2.023 1.00 0.00 C ATOM 137 CE3 TRP A 8 -0.050 3.433 2.651 1.00 0.00 C ATOM 138 CZ2 TRP A 8 1.197 5.738 1.598 1.00 0.00 C ATOM 139 CZ3 TRP A 8 -0.789 4.519 2.229 1.00 0.00 C ATOM 140 CH2 TRP A 8 -0.165 5.660 1.708 1.00 0.00 C ATOM 0 H TRP A 8 4.086 -0.050 1.997 1.00 0.00 H new ATOM 0 HA TRP A 8 1.300 -0.613 2.839 1.00 0.00 H new ATOM 0 HB2 TRP A 8 1.383 1.212 4.158 1.00 0.00 H new ATOM 0 HB3 TRP A 8 3.119 0.983 4.082 1.00 0.00 H new ATOM 0 HD1 TRP A 8 4.542 2.765 2.671 1.00 0.00 H new ATOM 0 HE1 TRP A 8 4.000 5.105 1.709 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -0.540 2.558 3.052 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 1.677 6.618 1.196 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -1.866 4.489 2.301 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -0.771 6.495 1.387 1.00 0.00 H new ATOM 151 N PHE A 9 2.423 0.820 0.173 1.00 0.00 N ATOM 152 CA PHE A 9 2.048 1.336 -1.137 1.00 0.00 C ATOM 153 C PHE A 9 1.126 0.356 -1.850 1.00 0.00 C ATOM 154 O PHE A 9 0.331 0.744 -2.706 1.00 0.00 O ATOM 155 CB PHE A 9 3.293 1.603 -1.982 1.00 0.00 C ATOM 156 CG PHE A 9 3.221 2.877 -2.776 1.00 0.00 C ATOM 157 CD1 PHE A 9 3.371 4.106 -2.153 1.00 0.00 C ATOM 158 CD2 PHE A 9 3.003 2.845 -4.143 1.00 0.00 C ATOM 159 CE1 PHE A 9 3.305 5.280 -2.881 1.00 0.00 C ATOM 160 CE2 PHE A 9 2.935 4.014 -4.876 1.00 0.00 C ATOM 161 CZ PHE A 9 3.086 5.233 -4.245 1.00 0.00 C ATOM 0 H PHE A 9 3.417 0.618 0.279 1.00 0.00 H new ATOM 0 HA PHE A 9 1.515 2.276 -0.997 1.00 0.00 H new ATOM 0 HB2 PHE A 9 4.164 1.641 -1.328 1.00 0.00 H new ATOM 0 HB3 PHE A 9 3.444 0.767 -2.665 1.00 0.00 H new ATOM 0 HD1 PHE A 9 3.541 4.147 -1.087 1.00 0.00 H new ATOM 0 HD2 PHE A 9 2.885 1.895 -4.642 1.00 0.00 H new ATOM 0 HE1 PHE A 9 3.424 6.232 -2.385 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.764 3.975 -5.942 1.00 0.00 H new ATOM 0 HZ PHE A 9 3.033 6.148 -4.816 1.00 0.00 H new ATOM 171 N ASN A 10 1.231 -0.918 -1.481 1.00 0.00 N ATOM 172 CA ASN A 10 0.397 -1.954 -2.075 1.00 0.00 C ATOM 173 C ASN A 10 -0.933 -2.048 -1.339 1.00 0.00 C ATOM 174 O ASN A 10 -1.853 -2.740 -1.775 1.00 0.00 O ATOM 175 CB ASN A 10 1.114 -3.307 -2.039 1.00 0.00 C ATOM 176 CG ASN A 10 1.306 -3.825 -0.627 1.00 0.00 C ATOM 177 OD1 ASN A 10 2.368 -3.656 -0.030 1.00 0.00 O ATOM 178 ND2 ASN A 10 0.277 -4.465 -0.086 1.00 0.00 N ATOM 0 H ASN A 10 1.885 -1.255 -0.775 1.00 0.00 H new ATOM 0 HA ASN A 10 0.207 -1.688 -3.115 1.00 0.00 H new ATOM 0 HB2 ASN A 10 0.541 -4.034 -2.614 1.00 0.00 H new ATOM 0 HB3 ASN A 10 2.086 -3.212 -2.523 1.00 0.00 H new ATOM 0 HD21 ASN A 10 0.349 -4.839 0.860 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -0.586 -4.583 -0.616 1.00 0.00 H new ATOM 185 N ILE A 11 -1.023 -1.342 -0.216 1.00 0.00 N ATOM 186 CA ILE A 11 -2.233 -1.334 0.597 1.00 0.00 C ATOM 187 C ILE A 11 -3.263 -0.354 0.044 1.00 0.00 C ATOM 188 O ILE A 11 -4.467 -0.560 0.188 1.00 0.00 O ATOM 189 CB ILE A 11 -1.924 -0.963 2.061 1.00 0.00 C ATOM 190 CG1 ILE A 11 -0.809 -1.860 2.611 1.00 0.00 C ATOM 191 CG2 ILE A 11 -3.182 -1.076 2.914 1.00 0.00 C ATOM 192 CD1 ILE A 11 -0.527 -1.650 4.086 1.00 0.00 C ATOM 0 H ILE A 11 -0.267 -0.765 0.153 1.00 0.00 H new ATOM 0 HA ILE A 11 -2.642 -2.344 0.563 1.00 0.00 H new ATOM 0 HB ILE A 11 -1.581 0.071 2.097 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.080 -2.903 2.447 1.00 0.00 H new ATOM 0 HG13 ILE A 11 0.105 -1.676 2.046 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -2.948 -0.811 3.945 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -3.944 -0.398 2.529 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -3.555 -2.100 2.878 1.00 0.00 H new ATOM 0 HD11 ILE A 11 0.273 -2.319 4.402 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -0.224 -0.617 4.255 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -1.427 -1.863 4.662 1.00 0.00 H new ATOM 204 N THR A 12 -2.783 0.712 -0.589 1.00 0.00 N ATOM 205 CA THR A 12 -3.666 1.723 -1.161 1.00 0.00 C ATOM 206 C THR A 12 -4.482 1.158 -2.322 1.00 0.00 C ATOM 207 O THR A 12 -5.268 1.873 -2.944 1.00 0.00 O ATOM 208 CB THR A 12 -2.873 2.948 -1.652 1.00 0.00 C ATOM 209 OG1 THR A 12 -1.503 2.589 -1.872 1.00 0.00 O ATOM 210 CG2 THR A 12 -2.948 4.080 -0.638 1.00 0.00 C ATOM 0 H THR A 12 -1.789 0.898 -0.719 1.00 0.00 H new ATOM 0 HA THR A 12 -4.344 2.032 -0.366 1.00 0.00 H new ATOM 0 HB THR A 12 -3.314 3.288 -2.589 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.006 3.373 -2.186 1.00 0.00 H new ATOM 0 HG21 THR A 12 -2.381 4.935 -1.005 1.00 0.00 H new ATOM 0 HG22 THR A 12 -3.989 4.370 -0.493 1.00 0.00 H new ATOM 0 HG23 THR A 12 -2.528 3.747 0.311 1.00 0.00 H new ATOM 218 N ASN A 13 -4.291 -0.126 -2.609 1.00 0.00 N ATOM 219 CA ASN A 13 -5.010 -0.782 -3.695 1.00 0.00 C ATOM 220 C ASN A 13 -6.282 -1.457 -3.187 1.00 0.00 C ATOM 221 O ASN A 13 -7.354 -1.295 -3.771 1.00 0.00 O ATOM 222 CB ASN A 13 -4.113 -1.815 -4.381 1.00 0.00 C ATOM 223 CG ASN A 13 -3.061 -1.172 -5.263 1.00 0.00 C ATOM 224 OD1 ASN A 13 -2.996 -1.436 -6.463 1.00 0.00 O ATOM 225 ND2 ASN A 13 -2.230 -0.323 -4.669 1.00 0.00 N ATOM 0 H ASN A 13 -3.644 -0.732 -2.105 1.00 0.00 H new ATOM 0 HA ASN A 13 -5.293 -0.016 -4.417 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -3.623 -2.427 -3.624 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -4.728 -2.484 -4.983 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -1.501 0.140 -5.211 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -2.321 -0.134 -3.671 1.00 0.00 H new ATOM 232 N TRP A 14 -6.161 -2.214 -2.098 1.00 0.00 N ATOM 233 CA TRP A 14 -7.312 -2.907 -1.525 1.00 0.00 C ATOM 234 C TRP A 14 -7.994 -2.054 -0.463 1.00 0.00 C ATOM 235 O TRP A 14 -9.221 -2.042 -0.365 1.00 0.00 O ATOM 236 CB TRP A 14 -6.913 -4.266 -0.935 1.00 0.00 C ATOM 237 CG TRP A 14 -5.564 -4.288 -0.279 1.00 0.00 C ATOM 238 CD1 TRP A 14 -4.347 -4.271 -0.899 1.00 0.00 C ATOM 239 CD2 TRP A 14 -5.295 -4.353 1.126 1.00 0.00 C ATOM 240 NE1 TRP A 14 -3.341 -4.312 0.032 1.00 0.00 N ATOM 241 CE2 TRP A 14 -3.896 -4.365 1.284 1.00 0.00 C ATOM 242 CE3 TRP A 14 -6.101 -4.398 2.267 1.00 0.00 C ATOM 243 CZ2 TRP A 14 -3.288 -4.423 2.535 1.00 0.00 C ATOM 244 CZ3 TRP A 14 -5.496 -4.455 3.509 1.00 0.00 C ATOM 245 CH2 TRP A 14 -4.101 -4.467 3.634 1.00 0.00 C ATOM 0 H TRP A 14 -5.284 -2.362 -1.598 1.00 0.00 H new ATOM 0 HA TRP A 14 -8.019 -3.082 -2.336 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -7.664 -4.565 -0.203 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -6.929 -5.012 -1.730 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -4.199 -4.231 -1.968 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -2.342 -4.304 -0.174 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -7.177 -4.388 2.180 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -2.213 -4.433 2.634 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -6.109 -4.491 4.397 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -3.658 -4.512 4.618 1.00 0.00 H new ATOM 256 N LEU A 15 -7.201 -1.332 0.325 1.00 0.00 N ATOM 257 CA LEU A 15 -7.754 -0.473 1.363 1.00 0.00 C ATOM 258 C LEU A 15 -8.664 0.575 0.732 1.00 0.00 C ATOM 259 O LEU A 15 -9.689 0.950 1.302 1.00 0.00 O ATOM 260 CB LEU A 15 -6.633 0.188 2.181 1.00 0.00 C ATOM 261 CG LEU A 15 -6.256 1.614 1.776 1.00 0.00 C ATOM 262 CD1 LEU A 15 -7.163 2.626 2.461 1.00 0.00 C ATOM 263 CD2 LEU A 15 -4.799 1.894 2.116 1.00 0.00 C ATOM 0 H LEU A 15 -6.183 -1.326 0.264 1.00 0.00 H new ATOM 0 HA LEU A 15 -8.344 -1.081 2.048 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -6.932 0.197 3.229 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -5.742 -0.436 2.109 1.00 0.00 H new ATOM 0 HG LEU A 15 -6.388 1.710 0.698 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -6.877 3.634 2.159 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -8.198 2.441 2.173 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -7.064 2.530 3.542 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -4.546 2.913 1.822 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -4.647 1.778 3.189 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -4.159 1.192 1.581 1.00 0.00 H new ATOM 275 N TRP A 16 -8.288 1.024 -0.462 1.00 0.00 N ATOM 276 CA TRP A 16 -9.073 2.009 -1.193 1.00 0.00 C ATOM 277 C TRP A 16 -10.403 1.395 -1.610 1.00 0.00 C ATOM 278 O TRP A 16 -11.396 2.096 -1.806 1.00 0.00 O ATOM 279 CB TRP A 16 -8.307 2.487 -2.428 1.00 0.00 C ATOM 280 CG TRP A 16 -8.152 3.975 -2.497 1.00 0.00 C ATOM 281 CD1 TRP A 16 -8.675 4.809 -3.442 1.00 0.00 C ATOM 282 CD2 TRP A 16 -7.419 4.805 -1.590 1.00 0.00 C ATOM 283 NE1 TRP A 16 -8.317 6.108 -3.175 1.00 0.00 N ATOM 284 CE2 TRP A 16 -7.545 6.132 -2.043 1.00 0.00 C ATOM 285 CE3 TRP A 16 -6.671 4.555 -0.436 1.00 0.00 C ATOM 286 CZ2 TRP A 16 -6.951 7.204 -1.382 1.00 0.00 C ATOM 287 CZ3 TRP A 16 -6.081 5.620 0.218 1.00 0.00 C ATOM 288 CH2 TRP A 16 -6.224 6.930 -0.256 1.00 0.00 C ATOM 0 H TRP A 16 -7.442 0.719 -0.943 1.00 0.00 H new ATOM 0 HA TRP A 16 -9.259 2.866 -0.546 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -7.319 2.026 -2.434 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -8.825 2.142 -3.323 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -9.282 4.494 -4.278 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -8.583 6.922 -3.729 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -6.556 3.548 -0.062 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -7.060 8.215 -1.745 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -5.500 5.439 1.110 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -5.751 7.740 0.278 1.00 0.00 H new ATOM 299 N TYR A 17 -10.405 0.072 -1.733 1.00 0.00 N ATOM 300 CA TYR A 17 -11.598 -0.670 -2.116 1.00 0.00 C ATOM 301 C TYR A 17 -12.470 -0.936 -0.890 1.00 0.00 C ATOM 302 O TYR A 17 -13.678 -1.146 -1.004 1.00 0.00 O ATOM 303 CB TYR A 17 -11.190 -1.985 -2.803 1.00 0.00 C ATOM 304 CG TYR A 17 -12.007 -3.193 -2.395 1.00 0.00 C ATOM 305 CD1 TYR A 17 -13.235 -3.461 -2.988 1.00 0.00 C ATOM 306 CD2 TYR A 17 -11.546 -4.067 -1.417 1.00 0.00 C ATOM 307 CE1 TYR A 17 -13.980 -4.565 -2.618 1.00 0.00 C ATOM 308 CE2 TYR A 17 -12.286 -5.172 -1.042 1.00 0.00 C ATOM 309 CZ TYR A 17 -13.501 -5.417 -1.645 1.00 0.00 C ATOM 310 OH TYR A 17 -14.240 -6.517 -1.275 1.00 0.00 O ATOM 0 H TYR A 17 -9.585 -0.512 -1.571 1.00 0.00 H new ATOM 0 HA TYR A 17 -12.183 -0.079 -2.821 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -11.272 -1.856 -3.882 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -10.141 -2.183 -2.585 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -13.613 -2.796 -3.750 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -10.594 -3.879 -0.943 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -14.932 -4.759 -3.089 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -11.914 -5.841 -0.280 1.00 0.00 H new ATOM 0 HH TYR A 17 -13.761 -7.014 -0.579 1.00 0.00 H new ATOM 320 N ILE A 18 -11.844 -0.917 0.284 1.00 0.00 N ATOM 321 CA ILE A 18 -12.552 -1.149 1.537 1.00 0.00 C ATOM 322 C ILE A 18 -13.364 0.078 1.943 1.00 0.00 C ATOM 323 O ILE A 18 -14.534 -0.033 2.309 1.00 0.00 O ATOM 324 CB ILE A 18 -11.572 -1.509 2.673 1.00 0.00 C ATOM 325 CG1 ILE A 18 -10.763 -2.752 2.297 1.00 0.00 C ATOM 326 CG2 ILE A 18 -12.325 -1.734 3.977 1.00 0.00 C ATOM 327 CD1 ILE A 18 -9.521 -2.946 3.140 1.00 0.00 C ATOM 0 H ILE A 18 -10.845 -0.743 0.392 1.00 0.00 H new ATOM 0 HA ILE A 18 -13.229 -1.988 1.373 1.00 0.00 H new ATOM 0 HB ILE A 18 -10.884 -0.676 2.817 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -11.399 -3.632 2.394 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -10.473 -2.683 1.249 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -11.618 -1.987 4.767 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -12.862 -0.825 4.248 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -13.035 -2.551 3.851 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -8.999 -3.846 2.816 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -8.864 -2.084 3.024 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -9.805 -3.048 4.188 1.00 0.00 H new ATOM 339 N LYS A 19 -12.734 1.247 1.874 1.00 0.00 N ATOM 340 CA LYS A 19 -13.396 2.496 2.233 1.00 0.00 C ATOM 341 C LYS A 19 -14.127 3.089 1.032 1.00 0.00 C ATOM 342 O LYS A 19 -14.737 2.308 0.272 1.00 0.00 O ATOM 343 CB LYS A 19 -12.376 3.500 2.774 1.00 0.00 C ATOM 344 CG LYS A 19 -11.732 3.066 4.081 1.00 0.00 C ATOM 345 CD LYS A 19 -10.528 3.929 4.422 1.00 0.00 C ATOM 346 CE LYS A 19 -9.782 3.390 5.632 1.00 0.00 C ATOM 347 NZ LYS A 19 -10.689 3.192 6.802 1.00 0.00 N ATOM 0 H LYS A 19 -11.766 1.355 1.573 1.00 0.00 H new ATOM 0 HA LYS A 19 -14.129 2.281 3.010 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -11.597 3.652 2.027 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -12.868 4.461 2.922 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -12.464 3.126 4.886 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -11.424 2.023 4.008 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -9.854 3.970 3.566 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -10.855 4.950 4.620 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -9.309 2.442 5.375 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -8.984 4.081 5.904 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -10.122 3.005 7.653 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -11.259 4.049 6.948 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -11.318 2.384 6.621 1.00 0.00 H new HETATM 361 N NH2 A 20 -13.457 3.305 -0.094 1.00 0.00 N TER 364 NH2 A 20