USER MOD reduce.3.24.130724 H: found=0, std=0, add=251, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 253 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 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot -50:sc= 0.439 USER MOD Single : A 8 TYR OH : rot 146:sc= 0.0408 USER MOD Single : A 10 SER OG : rot 64:sc= 0.623 USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 TYR OH : rot 180:sc= -0.0932 USER MOD Single : B 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 11 TYR OH : rot -168:sc= 1.3 USER MOD ----------------------------------------------------------------- ATOM 19 N ARG A 2 3.844 40.832 -11.865 1.00 0.00 N ATOM 20 CA ARG A 2 3.032 42.053 -12.133 1.00 0.00 C ATOM 21 C ARG A 2 3.586 42.903 -13.322 1.00 0.00 C ATOM 22 O ARG A 2 4.657 43.510 -13.214 1.00 0.00 O ATOM 23 CB ARG A 2 2.971 42.854 -10.796 1.00 0.00 C ATOM 24 CG ARG A 2 1.907 43.974 -10.701 1.00 0.00 C ATOM 25 CD ARG A 2 0.465 43.509 -10.406 1.00 0.00 C ATOM 26 NE ARG A 2 0.260 43.101 -8.990 1.00 0.00 N ATOM 27 CZ ARG A 2 -0.391 41.994 -8.579 1.00 0.00 C ATOM 28 NH1 ARG A 2 -0.810 41.025 -9.383 1.00 0.00 N ATOM 29 NH2 ARG A 2 -0.630 41.856 -7.290 1.00 0.00 N ATOM 0 HA ARG A 2 2.029 41.775 -12.455 1.00 0.00 H new ATOM 0 HB2 ARG A 2 2.794 42.148 -9.985 1.00 0.00 H new ATOM 0 HB3 ARG A 2 3.950 43.300 -10.622 1.00 0.00 H new ATOM 0 HG2 ARG A 2 2.210 44.672 -9.920 1.00 0.00 H new ATOM 0 HG3 ARG A 2 1.905 44.528 -11.640 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -0.227 44.315 -10.649 1.00 0.00 H new ATOM 0 HD3 ARG A 2 0.220 42.671 -11.058 1.00 0.00 H new ATOM 0 HE ARG A 2 0.645 43.711 -8.269 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -0.645 41.089 -10.388 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -1.297 40.216 -8.996 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -0.325 42.576 -6.635 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -1.120 41.030 -6.948 1.00 0.00 H new ATOM 43 N ARG A 3 2.843 42.928 -14.447 1.00 0.00 N ATOM 44 CA ARG A 3 3.263 43.629 -15.695 1.00 0.00 C ATOM 45 C ARG A 3 2.639 45.053 -15.757 1.00 0.00 C ATOM 46 O ARG A 3 1.501 45.226 -16.208 1.00 0.00 O ATOM 47 CB ARG A 3 2.856 42.776 -16.932 1.00 0.00 C ATOM 48 CG ARG A 3 3.772 41.563 -17.205 1.00 0.00 C ATOM 49 CD ARG A 3 3.192 40.597 -18.260 1.00 0.00 C ATOM 50 NE ARG A 3 4.115 39.499 -18.647 1.00 0.00 N ATOM 51 CZ ARG A 3 4.374 38.401 -17.905 1.00 0.00 C ATOM 52 NH1 ARG A 3 3.938 38.217 -16.661 1.00 0.00 N ATOM 53 NH2 ARG A 3 5.113 37.451 -18.446 1.00 0.00 N ATOM 0 H ARG A 3 1.936 42.467 -14.524 1.00 0.00 H new ATOM 0 HA ARG A 3 4.347 43.747 -15.697 1.00 0.00 H new ATOM 0 HB2 ARG A 3 1.835 42.420 -16.792 1.00 0.00 H new ATOM 0 HB3 ARG A 3 2.851 43.417 -17.814 1.00 0.00 H new ATOM 0 HG2 ARG A 3 4.746 41.918 -17.542 1.00 0.00 H new ATOM 0 HG3 ARG A 3 3.935 41.020 -16.274 1.00 0.00 H new ATOM 0 HD2 ARG A 3 2.270 40.163 -17.872 1.00 0.00 H new ATOM 0 HD3 ARG A 3 2.927 41.166 -19.151 1.00 0.00 H new ATOM 0 HE ARG A 3 4.591 39.581 -19.545 1.00 0.00 H new ATOM 0 HH11 ARG A 3 3.369 38.933 -16.209 1.00 0.00 H new ATOM 0 HH12 ARG A 3 4.173 37.360 -16.160 1.00 0.00 H new ATOM 0 HH21 ARG A 3 5.469 37.560 -19.396 1.00 0.00 H new ATOM 0 HH22 ARG A 3 5.329 36.608 -17.914 1.00 0.00 H new ATOM 67 N LEU A 4 3.417 46.074 -15.339 1.00 0.00 N ATOM 68 CA LEU A 4 2.988 47.500 -15.391 1.00 0.00 C ATOM 69 C LEU A 4 3.323 48.109 -16.791 1.00 0.00 C ATOM 70 O LEU A 4 4.358 48.761 -16.961 1.00 0.00 O ATOM 71 CB LEU A 4 3.650 48.319 -14.233 1.00 0.00 C ATOM 72 CG LEU A 4 3.265 48.059 -12.745 1.00 0.00 C ATOM 73 CD1 LEU A 4 1.746 48.033 -12.489 1.00 0.00 C ATOM 74 CD2 LEU A 4 3.953 46.823 -12.135 1.00 0.00 C ATOM 0 H LEU A 4 4.354 45.942 -14.958 1.00 0.00 H new ATOM 0 HA LEU A 4 1.908 47.552 -15.250 1.00 0.00 H new ATOM 0 HB2 LEU A 4 4.727 48.174 -14.314 1.00 0.00 H new ATOM 0 HB3 LEU A 4 3.454 49.372 -14.434 1.00 0.00 H new ATOM 0 HG LEU A 4 3.656 48.931 -12.221 1.00 0.00 H new ATOM 0 HD11 LEU A 4 1.558 47.847 -11.431 1.00 0.00 H new ATOM 0 HD12 LEU A 4 1.313 48.993 -12.771 1.00 0.00 H new ATOM 0 HD13 LEU A 4 1.290 47.241 -13.083 1.00 0.00 H new ATOM 0 HD21 LEU A 4 3.637 46.705 -11.098 1.00 0.00 H new ATOM 0 HD22 LEU A 4 3.675 45.935 -12.702 1.00 0.00 H new ATOM 0 HD23 LEU A 4 5.035 46.953 -12.172 1.00 0.00 H new ATOM 86 N MET A 5 2.445 47.873 -17.790 1.00 0.00 N ATOM 87 CA MET A 5 2.684 48.292 -19.201 1.00 0.00 C ATOM 88 C MET A 5 1.528 49.220 -19.665 1.00 0.00 C ATOM 89 O MET A 5 0.473 48.754 -20.106 1.00 0.00 O ATOM 90 CB MET A 5 2.863 47.067 -20.142 1.00 0.00 C ATOM 91 CG MET A 5 4.046 46.127 -19.827 1.00 0.00 C ATOM 92 SD MET A 5 5.565 47.029 -19.425 1.00 0.00 S ATOM 93 CE MET A 5 6.038 47.729 -21.016 1.00 0.00 C ATOM 0 H MET A 5 1.557 47.392 -17.650 1.00 0.00 H new ATOM 0 HA MET A 5 3.619 48.850 -19.251 1.00 0.00 H new ATOM 0 HB2 MET A 5 1.945 46.480 -20.118 1.00 0.00 H new ATOM 0 HB3 MET A 5 2.980 47.434 -21.162 1.00 0.00 H new ATOM 0 HG2 MET A 5 3.779 45.481 -18.990 1.00 0.00 H new ATOM 0 HG3 MET A 5 4.229 45.479 -20.684 1.00 0.00 H new ATOM 0 HE1 MET A 5 6.956 48.305 -20.901 1.00 0.00 H new ATOM 0 HE2 MET A 5 6.202 46.925 -21.733 1.00 0.00 H new ATOM 0 HE3 MET A 5 5.243 48.381 -21.377 1.00 0.00 H new ATOM 103 N PHE A 6 1.739 50.545 -19.553 1.00 0.00 N ATOM 104 CA PHE A 6 0.695 51.567 -19.851 1.00 0.00 C ATOM 105 C PHE A 6 1.339 52.759 -20.613 1.00 0.00 C ATOM 106 O PHE A 6 1.240 52.795 -21.844 1.00 0.00 O ATOM 107 CB PHE A 6 -0.221 51.896 -18.626 1.00 0.00 C ATOM 108 CG PHE A 6 0.431 52.285 -17.280 1.00 0.00 C ATOM 109 CD1 PHE A 6 0.817 51.290 -16.372 1.00 0.00 C ATOM 110 CD2 PHE A 6 0.616 53.630 -16.937 1.00 0.00 C ATOM 111 CE1 PHE A 6 1.393 51.636 -15.153 1.00 0.00 C ATOM 112 CE2 PHE A 6 1.205 53.972 -15.723 1.00 0.00 C ATOM 113 CZ PHE A 6 1.592 52.976 -14.832 1.00 0.00 C ATOM 0 H PHE A 6 2.629 50.944 -19.256 1.00 0.00 H new ATOM 0 HA PHE A 6 -0.045 51.159 -20.540 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -0.880 52.713 -18.919 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -0.852 51.026 -18.445 1.00 0.00 H new ATOM 0 HD1 PHE A 6 0.667 50.249 -16.619 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.300 54.406 -17.618 1.00 0.00 H new ATOM 0 HE1 PHE A 6 1.686 50.865 -14.456 1.00 0.00 H new ATOM 0 HE2 PHE A 6 1.362 55.011 -15.473 1.00 0.00 H new ATOM 0 HZ PHE A 6 2.048 53.243 -13.890 1.00 0.00 H new ATOM 123 N SER A 7 2.020 53.699 -19.924 1.00 0.00 N ATOM 124 CA SER A 7 2.741 54.832 -20.577 1.00 0.00 C ATOM 125 C SER A 7 4.241 54.511 -20.907 1.00 0.00 C ATOM 126 O SER A 7 5.139 55.314 -20.631 1.00 0.00 O ATOM 127 CB SER A 7 2.552 56.054 -19.641 1.00 0.00 C ATOM 128 OG SER A 7 3.155 57.222 -20.186 1.00 0.00 O ATOM 0 H SER A 7 2.090 53.702 -18.906 1.00 0.00 H new ATOM 0 HA SER A 7 2.324 55.040 -21.562 1.00 0.00 H new ATOM 0 HB2 SER A 7 1.488 56.232 -19.482 1.00 0.00 H new ATOM 0 HB3 SER A 7 2.988 55.838 -18.666 1.00 0.00 H new ATOM 0 HG SER A 7 4.074 57.019 -20.460 1.00 0.00 H new ATOM 134 N TYR A 8 4.510 53.337 -21.514 1.00 0.00 N ATOM 135 CA TYR A 8 5.891 52.827 -21.769 1.00 0.00 C ATOM 136 C TYR A 8 5.913 52.113 -23.168 1.00 0.00 C ATOM 137 O TYR A 8 4.908 52.084 -23.891 1.00 0.00 O ATOM 138 CB TYR A 8 6.395 51.916 -20.591 1.00 0.00 C ATOM 139 CG TYR A 8 6.121 52.350 -19.128 1.00 0.00 C ATOM 140 CD1 TYR A 8 6.762 53.459 -18.561 1.00 0.00 C ATOM 141 CD2 TYR A 8 5.156 51.665 -18.380 1.00 0.00 C ATOM 142 CE1 TYR A 8 6.430 53.880 -17.273 1.00 0.00 C ATOM 143 CE2 TYR A 8 4.832 52.081 -17.092 1.00 0.00 C ATOM 144 CZ TYR A 8 5.466 53.190 -16.540 1.00 0.00 C ATOM 145 OH TYR A 8 5.134 53.604 -15.275 1.00 0.00 O ATOM 0 H TYR A 8 3.780 52.707 -21.846 1.00 0.00 H new ATOM 0 HA TYR A 8 6.597 53.657 -21.804 1.00 0.00 H new ATOM 0 HB2 TYR A 8 5.954 50.929 -20.728 1.00 0.00 H new ATOM 0 HB3 TYR A 8 7.473 51.802 -20.703 1.00 0.00 H new ATOM 0 HD1 TYR A 8 7.516 53.990 -19.123 1.00 0.00 H new ATOM 0 HD2 TYR A 8 4.659 50.806 -18.806 1.00 0.00 H new ATOM 0 HE1 TYR A 8 6.920 54.741 -16.844 1.00 0.00 H new ATOM 0 HE2 TYR A 8 4.089 51.544 -16.521 1.00 0.00 H new ATOM 0 HH TYR A 8 4.182 53.436 -15.115 1.00 0.00 H new ATOM 155 N ILE A 9 7.061 51.515 -23.568 1.00 0.00 N ATOM 156 CA ILE A 9 7.174 50.719 -24.834 1.00 0.00 C ATOM 157 C ILE A 9 6.441 49.354 -24.587 1.00 0.00 C ATOM 158 O ILE A 9 6.990 48.450 -23.949 1.00 0.00 O ATOM 159 CB ILE A 9 8.664 50.564 -25.327 1.00 0.00 C ATOM 160 CG1 ILE A 9 9.403 51.893 -25.690 1.00 0.00 C ATOM 161 CG2 ILE A 9 8.763 49.646 -26.578 1.00 0.00 C ATOM 162 CD1 ILE A 9 9.887 52.765 -24.521 1.00 0.00 C ATOM 0 H ILE A 9 7.930 51.564 -23.036 1.00 0.00 H new ATOM 0 HA ILE A 9 6.692 51.243 -25.659 1.00 0.00 H new ATOM 0 HB ILE A 9 9.156 50.133 -24.455 1.00 0.00 H new ATOM 0 HG12 ILE A 9 10.267 51.643 -26.306 1.00 0.00 H new ATOM 0 HG13 ILE A 9 8.735 52.494 -26.307 1.00 0.00 H new ATOM 0 HG21 ILE A 9 9.805 49.564 -26.888 1.00 0.00 H new ATOM 0 HG22 ILE A 9 8.378 48.656 -26.334 1.00 0.00 H new ATOM 0 HG23 ILE A 9 8.176 50.074 -27.391 1.00 0.00 H new ATOM 0 HD11 ILE A 9 10.382 53.654 -24.911 1.00 0.00 H new ATOM 0 HD12 ILE A 9 9.034 53.062 -23.911 1.00 0.00 H new ATOM 0 HD13 ILE A 9 10.589 52.198 -23.910 1.00 0.00 H new ATOM 174 N SER A 10 5.186 49.259 -25.066 1.00 0.00 N ATOM 175 CA SER A 10 4.208 48.249 -24.578 1.00 0.00 C ATOM 176 C SER A 10 3.984 47.077 -25.581 1.00 0.00 C ATOM 177 O SER A 10 4.254 47.164 -26.784 1.00 0.00 O ATOM 178 CB SER A 10 2.888 48.986 -24.229 1.00 0.00 C ATOM 179 OG SER A 10 3.070 49.900 -23.150 1.00 0.00 O ATOM 0 H SER A 10 4.817 49.870 -25.795 1.00 0.00 H new ATOM 0 HA SER A 10 4.611 47.769 -23.686 1.00 0.00 H new ATOM 0 HB2 SER A 10 2.527 49.524 -25.106 1.00 0.00 H new ATOM 0 HB3 SER A 10 2.122 48.257 -23.965 1.00 0.00 H new ATOM 0 HG SER A 10 3.698 50.603 -23.419 1.00 0.00 H new ATOM 185 N ASP A 11 3.459 45.971 -25.026 1.00 0.00 N ATOM 186 CA ASP A 11 3.197 44.688 -25.737 1.00 0.00 C ATOM 187 C ASP A 11 2.136 44.784 -26.895 1.00 0.00 C ATOM 188 O ASP A 11 1.255 45.649 -26.903 1.00 0.00 O ATOM 189 CB ASP A 11 2.887 43.694 -24.568 1.00 0.00 C ATOM 190 CG ASP A 11 2.321 42.307 -24.893 1.00 0.00 C ATOM 191 OD1 ASP A 11 3.100 41.403 -25.263 1.00 0.00 O ATOM 192 OD2 ASP A 11 1.096 42.108 -24.755 1.00 0.00 O ATOM 0 H ASP A 11 3.194 45.934 -24.042 1.00 0.00 H new ATOM 0 HA ASP A 11 4.043 44.339 -26.330 1.00 0.00 H new ATOM 0 HB2 ASP A 11 3.811 43.548 -24.009 1.00 0.00 H new ATOM 0 HB3 ASP A 11 2.183 44.186 -23.897 1.00 0.00 H new ATOM 197 N GLU A 12 2.267 43.879 -27.887 1.00 0.00 N ATOM 198 CA GLU A 12 1.402 43.836 -29.111 1.00 0.00 C ATOM 199 C GLU A 12 0.005 43.186 -28.839 1.00 0.00 C ATOM 200 O GLU A 12 -0.179 42.534 -27.807 1.00 0.00 O ATOM 201 CB GLU A 12 2.146 43.031 -30.219 1.00 0.00 C ATOM 202 CG GLU A 12 3.479 43.617 -30.734 1.00 0.00 C ATOM 203 CD GLU A 12 4.193 42.663 -31.697 1.00 0.00 C ATOM 204 OE1 GLU A 12 4.990 41.818 -31.230 1.00 0.00 O ATOM 205 OE2 GLU A 12 3.959 42.749 -32.923 1.00 0.00 O ATOM 0 H GLU A 12 2.977 43.147 -27.872 1.00 0.00 H new ATOM 0 HA GLU A 12 1.219 44.863 -29.428 1.00 0.00 H new ATOM 0 HB2 GLU A 12 2.341 42.029 -29.837 1.00 0.00 H new ATOM 0 HB3 GLU A 12 1.473 42.922 -31.069 1.00 0.00 H new ATOM 0 HG2 GLU A 12 3.288 44.564 -31.238 1.00 0.00 H new ATOM 0 HG3 GLU A 12 4.131 43.832 -29.888 1.00 0.00 H new ATOM 212 N GLN A 13 -0.970 43.332 -29.774 1.00 0.00 N ATOM 213 CA GLN A 13 -2.338 42.749 -29.614 1.00 0.00 C ATOM 214 C GLN A 13 -2.370 41.213 -29.925 1.00 0.00 C ATOM 215 O GLN A 13 -2.718 40.779 -31.028 1.00 0.00 O ATOM 216 CB GLN A 13 -3.385 43.579 -30.416 1.00 0.00 C ATOM 217 CG GLN A 13 -4.853 43.291 -30.008 1.00 0.00 C ATOM 218 CD GLN A 13 -5.902 44.130 -30.757 1.00 0.00 C ATOM 219 OE1 GLN A 13 -6.329 45.185 -30.289 1.00 0.00 O ATOM 220 NE2 GLN A 13 -6.355 43.675 -31.916 1.00 0.00 N ATOM 0 H GLN A 13 -0.839 43.846 -30.645 1.00 0.00 H new ATOM 0 HA GLN A 13 -2.623 42.823 -28.564 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -3.179 44.640 -30.275 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -3.265 43.369 -31.479 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -5.063 42.235 -30.178 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -4.961 43.469 -28.938 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -5.995 42.800 -32.296 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -7.064 44.200 -32.428 1.00 0.00 H new ATOM 229 N TRP A 14 -2.015 40.411 -28.904 1.00 0.00 N ATOM 230 CA TRP A 14 -1.896 38.928 -28.997 1.00 0.00 C ATOM 231 C TRP A 14 -3.259 38.184 -28.759 1.00 0.00 C ATOM 232 O TRP A 14 -4.325 38.801 -28.656 1.00 0.00 O ATOM 233 CB TRP A 14 -0.766 38.508 -28.000 1.00 0.00 C ATOM 234 CG TRP A 14 0.673 38.871 -28.385 1.00 0.00 C ATOM 235 CD1 TRP A 14 1.508 39.766 -27.687 1.00 0.00 C ATOM 236 CD2 TRP A 14 1.436 38.395 -29.435 1.00 0.00 C ATOM 237 NE1 TRP A 14 2.781 39.865 -28.276 1.00 0.00 N ATOM 238 CE2 TRP A 14 2.708 39.018 -29.370 1.00 0.00 C ATOM 239 CE3 TRP A 14 1.140 37.470 -30.467 1.00 0.00 C ATOM 240 CZ2 TRP A 14 3.685 38.738 -30.355 1.00 0.00 C ATOM 241 CZ3 TRP A 14 2.121 37.205 -31.423 1.00 0.00 C ATOM 242 CH2 TRP A 14 3.372 37.833 -31.372 1.00 0.00 C ATOM 0 H TRP A 14 -1.798 40.771 -27.975 1.00 0.00 H new ATOM 0 HA TRP A 14 -1.628 38.627 -30.010 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -0.982 38.961 -27.033 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -0.818 37.428 -27.865 1.00 0.00 H new ATOM 0 HD1 TRP A 14 1.206 40.311 -26.805 1.00 0.00 H new ATOM 0 HE1 TRP A 14 3.574 40.429 -27.969 1.00 0.00 H new ATOM 0 HE3 TRP A 14 0.178 36.982 -30.512 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 4.654 39.215 -30.321 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 1.912 36.503 -32.217 1.00 0.00 H new ATOM 0 HH2 TRP A 14 4.107 37.614 -32.132 1.00 0.00 H new ATOM 253 N THR A 15 -3.200 36.833 -28.714 1.00 0.00 N ATOM 254 CA THR A 15 -4.375 35.911 -28.676 1.00 0.00 C ATOM 255 C THR A 15 -5.424 36.222 -27.544 1.00 0.00 C ATOM 256 O THR A 15 -5.034 36.165 -26.374 1.00 0.00 O ATOM 257 CB THR A 15 -3.845 34.444 -28.545 1.00 0.00 C ATOM 258 OG1 THR A 15 -2.946 34.140 -29.609 1.00 0.00 O ATOM 259 CG2 THR A 15 -4.925 33.345 -28.573 1.00 0.00 C ATOM 0 H THR A 15 -2.311 36.333 -28.703 1.00 0.00 H new ATOM 0 HA THR A 15 -4.924 36.058 -29.606 1.00 0.00 H new ATOM 0 HB THR A 15 -3.372 34.431 -27.563 1.00 0.00 H new ATOM 0 HG1 THR A 15 -2.623 33.220 -29.511 1.00 0.00 H new ATOM 0 HG21 THR A 15 -4.452 32.368 -28.476 1.00 0.00 H new ATOM 0 HG22 THR A 15 -5.619 33.496 -27.747 1.00 0.00 H new ATOM 0 HG23 THR A 15 -5.468 33.393 -29.517 1.00 0.00 H new ATOM 267 N PRO A 16 -6.738 36.480 -27.824 1.00 0.00 N ATOM 268 CA PRO A 16 -7.768 36.727 -26.780 1.00 0.00 C ATOM 269 C PRO A 16 -7.918 35.670 -25.639 1.00 0.00 C ATOM 270 O PRO A 16 -7.961 34.464 -25.892 1.00 0.00 O ATOM 271 CB PRO A 16 -9.061 36.863 -27.608 1.00 0.00 C ATOM 272 CG PRO A 16 -8.599 37.442 -28.943 1.00 0.00 C ATOM 273 CD PRO A 16 -7.248 36.766 -29.182 1.00 0.00 C ATOM 0 HA PRO A 16 -7.488 37.600 -26.191 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -9.550 35.898 -27.742 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -9.780 37.520 -27.118 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -9.306 37.219 -29.742 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -8.502 38.527 -28.897 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -7.358 35.852 -29.766 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -6.569 37.417 -29.733 1.00 0.00 H new ATOM 281 N PHE A 17 -7.996 36.217 -24.415 1.00 0.00 N ATOM 282 CA PHE A 17 -8.252 35.564 -23.096 1.00 0.00 C ATOM 283 C PHE A 17 -8.615 34.055 -22.953 1.00 0.00 C ATOM 284 O PHE A 17 -7.967 33.368 -22.157 1.00 0.00 O ATOM 285 CB PHE A 17 -9.279 36.496 -22.373 1.00 0.00 C ATOM 286 CG PHE A 17 -9.431 36.370 -20.847 1.00 0.00 C ATOM 287 CD1 PHE A 17 -8.392 36.773 -20.001 1.00 0.00 C ATOM 288 CD2 PHE A 17 -10.646 35.955 -20.291 1.00 0.00 C ATOM 289 CE1 PHE A 17 -8.556 36.738 -18.619 1.00 0.00 C ATOM 290 CE2 PHE A 17 -10.816 35.941 -18.908 1.00 0.00 C ATOM 291 CZ PHE A 17 -9.770 36.328 -18.074 1.00 0.00 C ATOM 0 H PHE A 17 -7.871 37.223 -24.300 1.00 0.00 H new ATOM 0 HA PHE A 17 -7.264 35.475 -22.644 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -9.006 37.527 -22.596 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -10.258 36.322 -22.820 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -7.458 37.113 -20.422 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -11.455 35.644 -20.936 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -7.743 37.028 -17.970 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -11.759 35.630 -18.483 1.00 0.00 H new ATOM 0 HZ PHE A 17 -9.901 36.310 -17.002 1.00 0.00 H new ATOM 301 N LEU A 18 -9.649 33.560 -23.664 1.00 0.00 N ATOM 302 CA LEU A 18 -10.157 32.170 -23.496 1.00 0.00 C ATOM 303 C LEU A 18 -9.370 31.154 -24.386 1.00 0.00 C ATOM 304 O LEU A 18 -9.874 30.670 -25.405 1.00 0.00 O ATOM 305 CB LEU A 18 -11.696 32.140 -23.753 1.00 0.00 C ATOM 306 CG LEU A 18 -12.620 33.026 -22.864 1.00 0.00 C ATOM 307 CD1 LEU A 18 -14.083 32.937 -23.340 1.00 0.00 C ATOM 308 CD2 LEU A 18 -12.537 32.684 -21.364 1.00 0.00 C ATOM 0 H LEU A 18 -10.155 34.101 -24.365 1.00 0.00 H new ATOM 0 HA LEU A 18 -9.985 31.850 -22.468 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -11.863 32.426 -24.791 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -12.029 31.107 -23.649 1.00 0.00 H new ATOM 0 HG LEU A 18 -12.256 34.047 -22.977 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -14.711 33.563 -22.706 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -14.152 33.282 -24.372 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -14.423 31.903 -23.280 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -13.205 33.338 -20.804 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -12.833 31.646 -21.211 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -11.514 32.825 -21.015 1.00 0.00 H new ATOM 320 N TYR A 19 -8.126 30.830 -23.973 1.00 0.00 N ATOM 321 CA TYR A 19 -7.228 29.895 -24.707 1.00 0.00 C ATOM 322 C TYR A 19 -6.482 29.008 -23.656 1.00 0.00 C ATOM 323 O TYR A 19 -6.952 27.913 -23.335 1.00 0.00 O ATOM 324 CB TYR A 19 -6.393 30.629 -25.818 1.00 0.00 C ATOM 325 CG TYR A 19 -5.201 31.531 -25.408 1.00 0.00 C ATOM 326 CD1 TYR A 19 -5.401 32.735 -24.729 1.00 0.00 C ATOM 327 CD2 TYR A 19 -3.891 31.083 -25.634 1.00 0.00 C ATOM 328 CE1 TYR A 19 -4.316 33.504 -24.314 1.00 0.00 C ATOM 329 CE2 TYR A 19 -2.807 31.851 -25.217 1.00 0.00 C ATOM 330 CZ TYR A 19 -3.017 33.052 -24.556 1.00 0.00 C ATOM 331 OH TYR A 19 -1.940 33.772 -24.113 1.00 0.00 O ATOM 0 H TYR A 19 -7.710 31.206 -23.121 1.00 0.00 H new ATOM 0 HA TYR A 19 -7.775 29.183 -25.325 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -6.007 29.866 -26.494 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -7.085 31.244 -26.393 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -6.406 33.073 -24.524 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -3.723 30.140 -26.133 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -4.479 34.444 -23.808 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -1.800 31.511 -25.409 1.00 0.00 H new ATOM 0 HH TYR A 19 -1.112 33.312 -24.367 1.00 0.00 H new ATOM 341 N ASP A 20 -5.360 29.504 -23.109 1.00 0.00 N ATOM 342 CA ASP A 20 -4.590 28.889 -21.991 1.00 0.00 C ATOM 343 C ASP A 20 -4.677 29.745 -20.685 1.00 0.00 C ATOM 344 O ASP A 20 -4.808 29.171 -19.603 1.00 0.00 O ATOM 345 CB ASP A 20 -3.103 28.699 -22.401 1.00 0.00 C ATOM 346 CG ASP A 20 -2.854 27.654 -23.499 1.00 0.00 C ATOM 347 OD1 ASP A 20 -2.907 26.440 -23.201 1.00 0.00 O ATOM 348 OD2 ASP A 20 -2.607 28.044 -24.661 1.00 0.00 O ATOM 0 H ASP A 20 -4.941 30.374 -23.437 1.00 0.00 H new ATOM 0 HA ASP A 20 -5.036 27.917 -21.783 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -2.711 29.658 -22.739 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -2.533 28.416 -21.516 1.00 0.00 H new ATOM 353 N PHE A 21 -4.594 31.093 -20.764 1.00 0.00 N ATOM 354 CA PHE A 21 -4.742 32.023 -19.607 1.00 0.00 C ATOM 355 C PHE A 21 -6.009 31.791 -18.719 1.00 0.00 C ATOM 356 O PHE A 21 -5.848 31.549 -17.519 1.00 0.00 O ATOM 357 CB PHE A 21 -4.616 33.466 -20.187 1.00 0.00 C ATOM 358 CG PHE A 21 -4.637 34.710 -19.267 1.00 0.00 C ATOM 359 CD1 PHE A 21 -4.411 34.671 -17.883 1.00 0.00 C ATOM 360 CD2 PHE A 21 -4.843 35.949 -19.884 1.00 0.00 C ATOM 361 CE1 PHE A 21 -4.412 35.847 -17.135 1.00 0.00 C ATOM 362 CE2 PHE A 21 -4.825 37.125 -19.138 1.00 0.00 C ATOM 363 CZ PHE A 21 -4.615 37.072 -17.763 1.00 0.00 C ATOM 0 H PHE A 21 -4.420 31.578 -21.644 1.00 0.00 H new ATOM 0 HA PHE A 21 -3.953 31.831 -18.880 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -3.682 33.502 -20.748 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -5.425 33.590 -20.907 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -4.235 33.724 -17.394 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -5.018 35.994 -20.949 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -4.255 35.807 -16.067 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -4.974 38.077 -19.626 1.00 0.00 H new ATOM 0 HZ PHE A 21 -4.610 37.983 -17.183 1.00 0.00 H new ATOM 518 N LYS B 6 -11.164 47.467 -27.728 1.00 0.00 N ATOM 519 CA LYS B 6 -9.911 46.671 -27.861 1.00 0.00 C ATOM 520 C LYS B 6 -10.083 45.294 -27.127 1.00 0.00 C ATOM 521 O LYS B 6 -10.368 45.324 -25.927 1.00 0.00 O ATOM 522 CB LYS B 6 -8.699 47.486 -27.311 1.00 0.00 C ATOM 523 CG LYS B 6 -7.804 48.200 -28.353 1.00 0.00 C ATOM 524 CD LYS B 6 -8.394 49.397 -29.131 1.00 0.00 C ATOM 525 CE LYS B 6 -9.152 49.017 -30.420 1.00 0.00 C ATOM 526 NZ LYS B 6 -9.400 50.199 -31.257 1.00 0.00 N1+ ATOM 0 HA LYS B 6 -9.710 46.464 -28.912 1.00 0.00 H new ATOM 0 HB2 LYS B 6 -9.081 48.238 -26.620 1.00 0.00 H new ATOM 0 HB3 LYS B 6 -8.071 46.810 -26.731 1.00 0.00 H new ATOM 0 HG2 LYS B 6 -6.908 48.548 -27.839 1.00 0.00 H new ATOM 0 HG3 LYS B 6 -7.484 47.455 -29.082 1.00 0.00 H new ATOM 0 HD2 LYS B 6 -9.072 49.941 -28.474 1.00 0.00 H new ATOM 0 HD3 LYS B 6 -7.584 50.080 -29.389 1.00 0.00 H new ATOM 0 HE2 LYS B 6 -8.574 48.284 -30.983 1.00 0.00 H new ATOM 0 HE3 LYS B 6 -10.100 48.545 -30.162 1.00 0.00 H new ATOM 0 HZ1 LYS B 6 -9.911 49.914 -32.117 1.00 0.00 H new ATOM 0 HZ2 LYS B 6 -9.972 50.887 -30.726 1.00 0.00 H new ATOM 0 HZ3 LYS B 6 -8.493 50.634 -31.521 1.00 0.00 H new ATOM 540 N PRO B 7 -9.912 44.087 -27.753 1.00 0.00 N ATOM 541 CA PRO B 7 -10.051 42.771 -27.062 1.00 0.00 C ATOM 542 C PRO B 7 -9.177 42.519 -25.798 1.00 0.00 C ATOM 543 O PRO B 7 -8.135 43.155 -25.607 1.00 0.00 O ATOM 544 CB PRO B 7 -9.706 41.771 -28.186 1.00 0.00 C ATOM 545 CG PRO B 7 -10.135 42.470 -29.472 1.00 0.00 C ATOM 546 CD PRO B 7 -9.792 43.937 -29.218 1.00 0.00 C ATOM 0 HA PRO B 7 -11.049 42.689 -26.631 1.00 0.00 H new ATOM 0 HB2 PRO B 7 -8.641 41.540 -28.197 1.00 0.00 H new ATOM 0 HB3 PRO B 7 -10.235 40.827 -28.053 1.00 0.00 H new ATOM 0 HG2 PRO B 7 -9.602 42.078 -30.338 1.00 0.00 H new ATOM 0 HG3 PRO B 7 -11.199 42.335 -29.665 1.00 0.00 H new ATOM 0 HD2 PRO B 7 -8.786 44.176 -29.562 1.00 0.00 H new ATOM 0 HD3 PRO B 7 -10.476 44.603 -29.744 1.00 0.00 H new ATOM 554 N ARG B 8 -9.620 41.568 -24.951 1.00 0.00 N ATOM 555 CA ARG B 8 -8.901 41.202 -23.699 1.00 0.00 C ATOM 556 C ARG B 8 -7.757 40.217 -24.048 1.00 0.00 C ATOM 557 O ARG B 8 -8.013 39.038 -24.277 1.00 0.00 O ATOM 558 CB ARG B 8 -9.873 40.586 -22.647 1.00 0.00 C ATOM 559 CG ARG B 8 -11.062 41.442 -22.138 1.00 0.00 C ATOM 560 CD ARG B 8 -10.713 42.781 -21.452 1.00 0.00 C ATOM 561 NE ARG B 8 -10.442 43.853 -22.441 1.00 0.00 N ATOM 562 CZ ARG B 8 -9.975 45.077 -22.136 1.00 0.00 C ATOM 563 NH1 ARG B 8 -9.765 45.507 -20.895 1.00 0.00 N ATOM 564 NH2 ARG B 8 -9.712 45.904 -23.127 1.00 0.00 N ATOM 0 H ARG B 8 -10.475 41.034 -25.106 1.00 0.00 H new ATOM 0 HA ARG B 8 -8.479 42.102 -23.251 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -10.284 39.671 -23.073 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -9.280 40.296 -21.780 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -11.715 41.654 -22.985 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -11.638 40.840 -21.435 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -11.536 43.083 -20.805 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -9.840 42.646 -20.814 1.00 0.00 H new ATOM 0 HE ARG B 8 -10.623 43.647 -23.423 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -9.960 44.895 -20.103 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -9.409 46.449 -20.735 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -9.864 45.609 -24.091 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -9.357 46.840 -22.930 1.00 0.00 H new ATOM 578 N ARG B 9 -6.510 40.709 -24.127 1.00 0.00 N ATOM 579 CA ARG B 9 -5.342 39.897 -24.581 1.00 0.00 C ATOM 580 C ARG B 9 -4.582 39.176 -23.395 1.00 0.00 C ATOM 581 O ARG B 9 -5.086 39.222 -22.265 1.00 0.00 O ATOM 582 CB ARG B 9 -4.507 40.840 -25.499 1.00 0.00 C ATOM 583 CG ARG B 9 -3.575 41.852 -24.793 1.00 0.00 C ATOM 584 CD ARG B 9 -2.742 42.644 -25.808 1.00 0.00 C ATOM 585 NE ARG B 9 -1.577 43.306 -25.183 1.00 0.00 N ATOM 586 CZ ARG B 9 -1.504 44.598 -24.830 1.00 0.00 C ATOM 587 NH1 ARG B 9 -2.509 45.460 -24.931 1.00 0.00 N ATOM 588 NH2 ARG B 9 -0.356 45.032 -24.353 1.00 0.00 N ATOM 0 H ARG B 9 -6.272 41.670 -23.883 1.00 0.00 H new ATOM 0 HA ARG B 9 -5.636 39.025 -25.165 1.00 0.00 H new ATOM 0 HB2 ARG B 9 -3.899 40.221 -26.159 1.00 0.00 H new ATOM 0 HB3 ARG B 9 -5.198 41.398 -26.132 1.00 0.00 H new ATOM 0 HG2 ARG B 9 -4.170 42.540 -24.192 1.00 0.00 H new ATOM 0 HG3 ARG B 9 -2.912 41.323 -24.109 1.00 0.00 H new ATOM 0 HD2 ARG B 9 -2.397 41.973 -26.594 1.00 0.00 H new ATOM 0 HD3 ARG B 9 -3.372 43.395 -26.284 1.00 0.00 H new ATOM 0 HE ARG B 9 -0.755 42.729 -25.004 1.00 0.00 H new ATOM 0 HH11 ARG B 9 -3.410 45.152 -25.297 1.00 0.00 H new ATOM 0 HH12 ARG B 9 -2.380 46.430 -24.642 1.00 0.00 H new ATOM 0 HH21 ARG B 9 0.434 44.393 -24.264 1.00 0.00 H new ATOM 0 HH22 ARG B 9 -0.256 46.008 -24.072 1.00 0.00 H new ATOM 602 N PRO B 10 -3.388 38.517 -23.564 1.00 0.00 N ATOM 603 CA PRO B 10 -2.611 37.899 -22.446 1.00 0.00 C ATOM 604 C PRO B 10 -1.826 38.887 -21.520 1.00 0.00 C ATOM 605 O PRO B 10 -0.603 38.789 -21.359 1.00 0.00 O ATOM 606 CB PRO B 10 -1.683 36.898 -23.181 1.00 0.00 C ATOM 607 CG PRO B 10 -2.234 36.763 -24.596 1.00 0.00 C ATOM 608 CD PRO B 10 -2.848 38.126 -24.873 1.00 0.00 C ATOM 0 HA PRO B 10 -3.280 37.439 -21.719 1.00 0.00 H new ATOM 0 HB2 PRO B 10 -0.655 37.261 -23.197 1.00 0.00 H new ATOM 0 HB3 PRO B 10 -1.673 35.933 -22.674 1.00 0.00 H new ATOM 0 HG2 PRO B 10 -1.447 36.525 -25.312 1.00 0.00 H new ATOM 0 HG3 PRO B 10 -2.977 35.968 -24.663 1.00 0.00 H new ATOM 0 HD2 PRO B 10 -2.105 38.838 -25.232 1.00 0.00 H new ATOM 0 HD3 PRO B 10 -3.629 38.070 -25.632 1.00 0.00 H new ATOM 616 N TYR B 11 -2.545 39.821 -20.872 1.00 0.00 N ATOM 617 CA TYR B 11 -1.942 40.855 -19.996 1.00 0.00 C ATOM 618 C TYR B 11 -1.887 40.279 -18.553 1.00 0.00 C ATOM 619 O TYR B 11 -2.846 40.408 -17.784 1.00 0.00 O ATOM 620 CB TYR B 11 -2.784 42.155 -20.154 1.00 0.00 C ATOM 621 CG TYR B 11 -2.121 43.439 -19.625 1.00 0.00 C ATOM 622 CD1 TYR B 11 -2.243 43.792 -18.277 1.00 0.00 C ATOM 623 CD2 TYR B 11 -1.442 44.297 -20.500 1.00 0.00 C ATOM 624 CE1 TYR B 11 -1.696 44.983 -17.810 1.00 0.00 C ATOM 625 CE2 TYR B 11 -0.906 45.495 -20.033 1.00 0.00 C ATOM 626 CZ TYR B 11 -1.037 45.837 -18.687 1.00 0.00 C ATOM 627 OH TYR B 11 -0.558 47.029 -18.217 1.00 0.00 O ATOM 0 H TYR B 11 -3.561 39.885 -20.938 1.00 0.00 H new ATOM 0 HA TYR B 11 -0.918 41.116 -20.261 1.00 0.00 H new ATOM 0 HB2 TYR B 11 -3.013 42.293 -21.211 1.00 0.00 H new ATOM 0 HB3 TYR B 11 -3.734 42.017 -19.637 1.00 0.00 H new ATOM 0 HD1 TYR B 11 -2.765 43.137 -17.595 1.00 0.00 H new ATOM 0 HD2 TYR B 11 -1.334 44.029 -21.541 1.00 0.00 H new ATOM 0 HE1 TYR B 11 -1.783 45.244 -16.766 1.00 0.00 H new ATOM 0 HE2 TYR B 11 -0.390 46.158 -20.712 1.00 0.00 H new ATOM 0 HH TYR B 11 -0.294 47.596 -18.972 1.00 0.00 H new ATOM 637 N ILE B 12 -0.762 39.612 -18.217 1.00 0.00 N ATOM 638 CA ILE B 12 -0.624 38.842 -16.947 1.00 0.00 C ATOM 639 C ILE B 12 -0.188 39.841 -15.827 1.00 0.00 C ATOM 640 O ILE B 12 1.004 40.076 -15.602 1.00 0.00 O ATOM 641 CB ILE B 12 0.351 37.614 -17.093 1.00 0.00 C ATOM 642 CG1 ILE B 12 0.242 36.737 -18.378 1.00 0.00 C ATOM 643 CG2 ILE B 12 0.341 36.712 -15.832 1.00 0.00 C ATOM 644 CD1 ILE B 12 -1.115 36.082 -18.665 1.00 0.00 C ATOM 0 H ILE B 12 0.071 39.587 -18.806 1.00 0.00 H new ATOM 0 HA ILE B 12 -1.581 38.396 -16.677 1.00 0.00 H new ATOM 0 HB ILE B 12 1.311 38.117 -17.206 1.00 0.00 H new ATOM 0 HG12 ILE B 12 0.506 37.358 -19.234 1.00 0.00 H new ATOM 0 HG13 ILE B 12 0.991 35.948 -18.313 1.00 0.00 H new ATOM 0 HG21 ILE B 12 1.027 35.878 -15.976 1.00 0.00 H new ATOM 0 HG22 ILE B 12 0.655 37.294 -14.966 1.00 0.00 H new ATOM 0 HG23 ILE B 12 -0.666 36.329 -15.667 1.00 0.00 H new ATOM 0 HD11 ILE B 12 -1.052 35.502 -19.586 1.00 0.00 H new ATOM 0 HD12 ILE B 12 -1.383 35.423 -17.839 1.00 0.00 H new ATOM 0 HD13 ILE B 12 -1.876 36.855 -18.774 1.00 0.00 H new ATOM 656 N LEU B 13 -1.187 40.422 -15.142 1.00 0.00 N ATOM 657 CA LEU B 13 -0.973 41.451 -14.100 1.00 0.00 C ATOM 658 C LEU B 13 -1.097 40.733 -12.744 1.00 0.00 C ATOM 659 O LEU B 13 -0.053 40.289 -12.216 1.00 0.00 O ATOM 660 CB LEU B 13 -1.988 42.603 -14.350 1.00 0.00 C ATOM 661 CG LEU B 13 -1.884 43.862 -13.448 1.00 0.00 C ATOM 662 CD1 LEU B 13 -0.597 44.675 -13.694 1.00 0.00 C ATOM 663 CD2 LEU B 13 -3.110 44.772 -13.656 1.00 0.00 C ATOM 664 OXT LEU B 13 -2.222 40.583 -12.212 1.00 0.00 O ATOM 0 H LEU B 13 -2.170 40.194 -15.293 1.00 0.00 H new ATOM 0 HA LEU B 13 0.010 41.922 -14.118 1.00 0.00 H new ATOM 0 HB2 LEU B 13 -1.884 42.923 -15.387 1.00 0.00 H new ATOM 0 HB3 LEU B 13 -2.993 42.195 -14.242 1.00 0.00 H new ATOM 0 HG LEU B 13 -1.851 43.502 -12.420 1.00 0.00 H new ATOM 0 HD11 LEU B 13 -0.583 45.542 -13.034 1.00 0.00 H new ATOM 0 HD12 LEU B 13 0.273 44.050 -13.491 1.00 0.00 H new ATOM 0 HD13 LEU B 13 -0.570 45.008 -14.731 1.00 0.00 H new ATOM 0 HD21 LEU B 13 -3.023 45.651 -13.017 1.00 0.00 H new ATOM 0 HD22 LEU B 13 -3.158 45.085 -14.699 1.00 0.00 H new ATOM 0 HD23 LEU B 13 -4.017 44.225 -13.399 1.00 0.00 H new