USER MOD reduce.3.24.130724 H: found=0, std=0, add=382, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 384 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 Set 1.1: A 19 TYR OH : rot 166:sc= 1.62 USER MOD Set 1.2: A 23 GLN : amide:sc= -1.94! C(o=-0.33!,f=-8.6!) USER MOD Single : A 3 MET CE :methyl 178:sc= -0.91 (180deg=-0.943) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.278 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= 0 K(o=0,f=-1.3!) USER MOD Single : A 14 GLN : amide:sc= -4.51! K(o=-4.5!,f=-0.48) USER MOD Single : A 20 MET CE :methyl -131:sc= -13! (180deg=-18.2!) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 8:sc= 0.433 USER MOD Single : A 35 SER OG : rot 56:sc= -0.103 USER MOD Single : A 43 SER OG : rot 180:sc= 0.187 USER MOD Single : A 44 GLN : amide:sc= -3.65! C(o=-3.6!,f=-12!) USER MOD ----------------------------------------------------------------- ATOM 18 N LEU A 2 2.125 -0.480 -3.985 1.00 0.00 N ATOM 19 CA LEU A 2 2.479 -1.870 -4.231 1.00 0.00 C ATOM 20 C LEU A 2 3.869 -2.013 -4.827 1.00 0.00 C ATOM 21 O LEU A 2 4.333 -1.138 -5.557 1.00 0.00 O ATOM 22 CB LEU A 2 1.485 -2.450 -5.210 1.00 0.00 C ATOM 23 CG LEU A 2 1.352 -3.936 -4.970 1.00 0.00 C ATOM 24 CD1 LEU A 2 0.001 -4.202 -4.312 1.00 0.00 C ATOM 25 CD2 LEU A 2 1.446 -4.641 -6.320 1.00 0.00 C ATOM 0 HA LEU A 2 2.464 -2.393 -3.275 1.00 0.00 H new ATOM 0 HB2 LEU A 2 0.517 -1.964 -5.093 1.00 0.00 H new ATOM 0 HB3 LEU A 2 1.814 -2.264 -6.232 1.00 0.00 H new ATOM 0 HG LEU A 2 2.140 -4.308 -4.314 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -0.112 -5.271 -4.132 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -0.054 -3.666 -3.364 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -0.798 -3.859 -4.970 1.00 0.00 H new ATOM 0 HD21 LEU A 2 1.353 -5.717 -6.176 1.00 0.00 H new ATOM 0 HD22 LEU A 2 0.644 -4.291 -6.970 1.00 0.00 H new ATOM 0 HD23 LEU A 2 2.409 -4.419 -6.780 1.00 0.00 H new ATOM 37 N MET A 3 4.504 -3.147 -4.548 1.00 0.00 N ATOM 38 CA MET A 3 5.823 -3.435 -5.091 1.00 0.00 C ATOM 39 C MET A 3 5.668 -4.327 -6.321 1.00 0.00 C ATOM 40 O MET A 3 4.840 -5.239 -6.322 1.00 0.00 O ATOM 41 CB MET A 3 6.685 -4.141 -4.038 1.00 0.00 C ATOM 42 CG MET A 3 8.167 -3.946 -4.365 1.00 0.00 C ATOM 43 SD MET A 3 8.658 -5.108 -5.659 1.00 0.00 S ATOM 44 CE MET A 3 10.370 -4.544 -5.811 1.00 0.00 C ATOM 0 H MET A 3 4.125 -3.880 -3.949 1.00 0.00 H new ATOM 0 HA MET A 3 6.314 -2.503 -5.371 1.00 0.00 H new ATOM 0 HB2 MET A 3 6.466 -3.741 -3.048 1.00 0.00 H new ATOM 0 HB3 MET A 3 6.446 -5.204 -4.012 1.00 0.00 H new ATOM 0 HG2 MET A 3 8.346 -2.922 -4.694 1.00 0.00 H new ATOM 0 HG3 MET A 3 8.771 -4.104 -3.472 1.00 0.00 H new ATOM 0 HE1 MET A 3 10.891 -5.157 -6.547 1.00 0.00 H new ATOM 0 HE2 MET A 3 10.383 -3.502 -6.132 1.00 0.00 H new ATOM 0 HE3 MET A 3 10.869 -4.633 -4.846 1.00 0.00 H new ATOM 54 N ILE A 4 6.436 -4.055 -7.371 1.00 0.00 N ATOM 55 CA ILE A 4 6.329 -4.845 -8.593 1.00 0.00 C ATOM 56 C ILE A 4 7.638 -5.533 -8.947 1.00 0.00 C ATOM 57 O ILE A 4 7.672 -6.750 -9.139 1.00 0.00 O ATOM 58 CB ILE A 4 5.910 -3.941 -9.761 1.00 0.00 C ATOM 59 CG1 ILE A 4 4.473 -3.446 -9.546 1.00 0.00 C ATOM 60 CG2 ILE A 4 5.992 -4.710 -11.092 1.00 0.00 C ATOM 61 CD1 ILE A 4 3.474 -4.591 -9.782 1.00 0.00 C ATOM 0 H ILE A 4 7.128 -3.307 -7.402 1.00 0.00 H new ATOM 0 HA ILE A 4 5.578 -5.615 -8.416 1.00 0.00 H new ATOM 0 HB ILE A 4 6.589 -3.089 -9.801 1.00 0.00 H new ATOM 0 HG12 ILE A 4 4.362 -3.060 -8.533 1.00 0.00 H new ATOM 0 HG13 ILE A 4 4.259 -2.622 -10.226 1.00 0.00 H new ATOM 0 HG21 ILE A 4 5.692 -4.055 -11.910 1.00 0.00 H new ATOM 0 HG22 ILE A 4 7.016 -5.048 -11.255 1.00 0.00 H new ATOM 0 HG23 ILE A 4 5.327 -5.573 -11.055 1.00 0.00 H new ATOM 0 HD11 ILE A 4 2.459 -4.226 -9.626 1.00 0.00 H new ATOM 0 HD12 ILE A 4 3.575 -4.957 -10.804 1.00 0.00 H new ATOM 0 HD13 ILE A 4 3.679 -5.402 -9.084 1.00 0.00 H new ATOM 73 N THR A 5 8.699 -4.757 -9.084 1.00 0.00 N ATOM 74 CA THR A 5 9.975 -5.324 -9.472 1.00 0.00 C ATOM 75 C THR A 5 11.088 -4.349 -9.188 1.00 0.00 C ATOM 76 O THR A 5 10.902 -3.362 -8.478 1.00 0.00 O ATOM 77 CB THR A 5 9.939 -5.638 -10.983 1.00 0.00 C ATOM 78 OG1 THR A 5 10.921 -6.614 -11.293 1.00 0.00 O ATOM 79 CG2 THR A 5 10.202 -4.361 -11.798 1.00 0.00 C ATOM 0 H THR A 5 8.702 -3.748 -8.935 1.00 0.00 H new ATOM 0 HA THR A 5 10.155 -6.235 -8.902 1.00 0.00 H new ATOM 0 HB THR A 5 8.952 -6.023 -11.239 1.00 0.00 H new ATOM 0 HG1 THR A 5 10.894 -6.812 -12.252 1.00 0.00 H new ATOM 0 HG21 THR A 5 10.174 -4.596 -12.862 1.00 0.00 H new ATOM 0 HG22 THR A 5 9.436 -3.620 -11.570 1.00 0.00 H new ATOM 0 HG23 THR A 5 11.183 -3.961 -11.541 1.00 0.00 H new ATOM 87 N SER A 6 12.224 -4.613 -9.790 1.00 0.00 N ATOM 88 CA SER A 6 13.358 -3.740 -9.660 1.00 0.00 C ATOM 89 C SER A 6 14.073 -3.687 -10.980 1.00 0.00 C ATOM 90 O SER A 6 14.225 -4.702 -11.661 1.00 0.00 O ATOM 91 CB SER A 6 14.297 -4.204 -8.571 1.00 0.00 C ATOM 92 OG SER A 6 14.420 -5.625 -8.596 1.00 0.00 O ATOM 0 H SER A 6 12.384 -5.432 -10.377 1.00 0.00 H new ATOM 0 HA SER A 6 13.010 -2.746 -9.379 1.00 0.00 H new ATOM 0 HB2 SER A 6 15.276 -3.745 -8.706 1.00 0.00 H new ATOM 0 HB3 SER A 6 13.925 -3.881 -7.599 1.00 0.00 H new ATOM 0 HG SER A 6 15.032 -5.913 -7.887 1.00 0.00 H new ATOM 98 N PHE A 7 14.471 -2.503 -11.360 1.00 0.00 N ATOM 99 CA PHE A 7 15.128 -2.322 -12.628 1.00 0.00 C ATOM 100 C PHE A 7 16.601 -2.024 -12.443 1.00 0.00 C ATOM 101 O PHE A 7 16.984 -1.215 -11.597 1.00 0.00 O ATOM 102 CB PHE A 7 14.429 -1.189 -13.359 1.00 0.00 C ATOM 103 CG PHE A 7 13.041 -1.641 -13.757 1.00 0.00 C ATOM 104 CD1 PHE A 7 12.851 -2.910 -14.305 1.00 0.00 C ATOM 105 CD2 PHE A 7 11.944 -0.792 -13.588 1.00 0.00 C ATOM 106 CE1 PHE A 7 11.576 -3.334 -14.677 1.00 0.00 C ATOM 107 CE2 PHE A 7 10.668 -1.214 -13.970 1.00 0.00 C ATOM 108 CZ PHE A 7 10.482 -2.484 -14.508 1.00 0.00 C ATOM 0 H PHE A 7 14.353 -1.651 -10.812 1.00 0.00 H new ATOM 0 HA PHE A 7 15.065 -3.239 -13.214 1.00 0.00 H new ATOM 0 HB2 PHE A 7 14.369 -0.309 -12.719 1.00 0.00 H new ATOM 0 HB3 PHE A 7 14.999 -0.903 -14.243 1.00 0.00 H new ATOM 0 HD1 PHE A 7 13.697 -3.568 -14.442 1.00 0.00 H new ATOM 0 HD2 PHE A 7 12.083 0.191 -13.162 1.00 0.00 H new ATOM 0 HE1 PHE A 7 11.435 -4.320 -15.096 1.00 0.00 H new ATOM 0 HE2 PHE A 7 9.823 -0.552 -13.847 1.00 0.00 H new ATOM 0 HZ PHE A 7 9.493 -2.811 -14.794 1.00 0.00 H new ATOM 118 N ALA A 8 17.428 -2.681 -13.243 1.00 0.00 N ATOM 119 CA ALA A 8 18.867 -2.477 -13.171 1.00 0.00 C ATOM 120 C ALA A 8 19.169 -0.994 -13.257 1.00 0.00 C ATOM 121 O ALA A 8 20.195 -0.523 -12.766 1.00 0.00 O ATOM 122 CB ALA A 8 19.555 -3.193 -14.331 1.00 0.00 C ATOM 0 H ALA A 8 17.129 -3.357 -13.946 1.00 0.00 H new ATOM 0 HA ALA A 8 19.236 -2.879 -12.228 1.00 0.00 H new ATOM 0 HB1 ALA A 8 20.632 -3.035 -14.269 1.00 0.00 H new ATOM 0 HB2 ALA A 8 19.341 -4.261 -14.278 1.00 0.00 H new ATOM 0 HB3 ALA A 8 19.184 -2.795 -15.276 1.00 0.00 H new ATOM 128 N ASN A 9 18.269 -0.260 -13.897 1.00 0.00 N ATOM 129 CA ASN A 9 18.452 1.172 -14.052 1.00 0.00 C ATOM 130 C ASN A 9 17.190 1.936 -13.710 1.00 0.00 C ATOM 131 O ASN A 9 16.076 1.470 -13.950 1.00 0.00 O ATOM 132 CB ASN A 9 18.857 1.508 -15.482 1.00 0.00 C ATOM 133 CG ASN A 9 20.364 1.420 -15.632 1.00 0.00 C ATOM 134 OD1 ASN A 9 21.088 2.292 -15.147 1.00 0.00 O ATOM 135 ND2 ASN A 9 20.881 0.418 -16.281 1.00 0.00 N ATOM 0 H ASN A 9 17.414 -0.630 -14.313 1.00 0.00 H new ATOM 0 HA ASN A 9 19.242 1.469 -13.362 1.00 0.00 H new ATOM 0 HB2 ASN A 9 18.374 0.820 -16.176 1.00 0.00 H new ATOM 0 HB3 ASN A 9 18.516 2.511 -15.738 1.00 0.00 H new ATOM 0 HD21 ASN A 9 21.893 0.350 -16.392 1.00 0.00 H new ATOM 0 HD22 ASN A 9 20.275 -0.299 -16.679 1.00 0.00 H new ATOM 142 N PRO A 10 17.348 3.120 -13.201 1.00 0.00 N ATOM 143 CA PRO A 10 16.207 4.007 -12.865 1.00 0.00 C ATOM 144 C PRO A 10 15.610 4.539 -14.153 1.00 0.00 C ATOM 145 O PRO A 10 14.401 4.595 -14.306 1.00 0.00 O ATOM 146 CB PRO A 10 16.843 5.111 -12.041 1.00 0.00 C ATOM 147 CG PRO A 10 18.229 5.185 -12.568 1.00 0.00 C ATOM 148 CD PRO A 10 18.633 3.752 -12.881 1.00 0.00 C ATOM 0 HA PRO A 10 15.398 3.518 -12.322 1.00 0.00 H new ATOM 0 HB2 PRO A 10 16.316 6.057 -12.164 1.00 0.00 H new ATOM 0 HB3 PRO A 10 16.831 4.875 -10.977 1.00 0.00 H new ATOM 0 HG2 PRO A 10 18.274 5.808 -13.461 1.00 0.00 H new ATOM 0 HG3 PRO A 10 18.902 5.629 -11.835 1.00 0.00 H new ATOM 0 HD2 PRO A 10 19.330 3.701 -13.718 1.00 0.00 H new ATOM 0 HD3 PRO A 10 19.120 3.273 -12.031 1.00 0.00 H new ATOM 156 N ARG A 11 16.479 4.880 -15.108 1.00 0.00 N ATOM 157 CA ARG A 11 16.005 5.333 -16.410 1.00 0.00 C ATOM 158 C ARG A 11 15.164 4.202 -16.958 1.00 0.00 C ATOM 159 O ARG A 11 14.012 4.380 -17.342 1.00 0.00 O ATOM 160 CB ARG A 11 17.181 5.615 -17.346 1.00 0.00 C ATOM 161 CG ARG A 11 18.129 6.626 -16.695 1.00 0.00 C ATOM 162 CD ARG A 11 19.191 7.047 -17.713 1.00 0.00 C ATOM 163 NE ARG A 11 20.470 7.287 -17.046 1.00 0.00 N ATOM 164 CZ ARG A 11 20.659 8.353 -16.268 1.00 0.00 C ATOM 165 NH1 ARG A 11 19.694 9.217 -16.094 1.00 0.00 N ATOM 166 NH2 ARG A 11 21.810 8.540 -15.687 1.00 0.00 N ATOM 0 H ARG A 11 17.493 4.851 -15.005 1.00 0.00 H new ATOM 0 HA ARG A 11 15.436 6.258 -16.324 1.00 0.00 H new ATOM 0 HB2 ARG A 11 17.715 4.690 -17.564 1.00 0.00 H new ATOM 0 HB3 ARG A 11 16.816 6.004 -18.297 1.00 0.00 H new ATOM 0 HG2 ARG A 11 17.571 7.497 -16.352 1.00 0.00 H new ATOM 0 HG3 ARG A 11 18.603 6.186 -15.818 1.00 0.00 H new ATOM 0 HD2 ARG A 11 19.308 6.270 -18.469 1.00 0.00 H new ATOM 0 HD3 ARG A 11 18.869 7.950 -18.232 1.00 0.00 H new ATOM 0 HE ARG A 11 21.234 6.624 -17.179 1.00 0.00 H new ATOM 0 HH11 ARG A 11 18.794 9.076 -16.554 1.00 0.00 H new ATOM 0 HH12 ARG A 11 19.840 10.032 -15.498 1.00 0.00 H new ATOM 0 HH21 ARG A 11 22.567 7.871 -15.827 1.00 0.00 H new ATOM 0 HH22 ARG A 11 21.954 9.356 -15.092 1.00 0.00 H new ATOM 180 N VAL A 12 15.756 3.018 -16.897 1.00 0.00 N ATOM 181 CA VAL A 12 15.087 1.796 -17.294 1.00 0.00 C ATOM 182 C VAL A 12 13.744 1.755 -16.595 1.00 0.00 C ATOM 183 O VAL A 12 12.707 1.443 -17.181 1.00 0.00 O ATOM 184 CB VAL A 12 15.949 0.616 -16.823 1.00 0.00 C ATOM 185 CG1 VAL A 12 15.094 -0.628 -16.581 1.00 0.00 C ATOM 186 CG2 VAL A 12 17.026 0.308 -17.858 1.00 0.00 C ATOM 0 H VAL A 12 16.713 2.882 -16.571 1.00 0.00 H new ATOM 0 HA VAL A 12 14.946 1.746 -18.374 1.00 0.00 H new ATOM 0 HB VAL A 12 16.421 0.897 -15.882 1.00 0.00 H new ATOM 0 HG11 VAL A 12 15.731 -1.448 -16.248 1.00 0.00 H new ATOM 0 HG12 VAL A 12 14.348 -0.414 -15.815 1.00 0.00 H new ATOM 0 HG13 VAL A 12 14.593 -0.911 -17.507 1.00 0.00 H new ATOM 0 HG21 VAL A 12 17.632 -0.530 -17.514 1.00 0.00 H new ATOM 0 HG22 VAL A 12 16.556 0.051 -18.807 1.00 0.00 H new ATOM 0 HG23 VAL A 12 17.661 1.183 -17.993 1.00 0.00 H new ATOM 196 N ALA A 13 13.804 2.073 -15.316 1.00 0.00 N ATOM 197 CA ALA A 13 12.638 2.086 -14.469 1.00 0.00 C ATOM 198 C ALA A 13 11.679 3.187 -14.872 1.00 0.00 C ATOM 199 O ALA A 13 10.540 2.925 -15.263 1.00 0.00 O ATOM 200 CB ALA A 13 13.088 2.290 -13.021 1.00 0.00 C ATOM 0 H ALA A 13 14.668 2.330 -14.838 1.00 0.00 H new ATOM 0 HA ALA A 13 12.113 1.136 -14.572 1.00 0.00 H new ATOM 0 HB1 ALA A 13 12.216 2.302 -12.367 1.00 0.00 H new ATOM 0 HB2 ALA A 13 13.750 1.475 -12.728 1.00 0.00 H new ATOM 0 HB3 ALA A 13 13.619 3.238 -12.935 1.00 0.00 H new ATOM 206 N GLN A 14 12.143 4.420 -14.774 1.00 0.00 N ATOM 207 CA GLN A 14 11.319 5.552 -15.132 1.00 0.00 C ATOM 208 C GLN A 14 10.752 5.333 -16.523 1.00 0.00 C ATOM 209 O GLN A 14 9.568 5.547 -16.753 1.00 0.00 O ATOM 210 CB GLN A 14 12.139 6.840 -15.083 1.00 0.00 C ATOM 211 CG GLN A 14 12.624 7.082 -13.648 1.00 0.00 C ATOM 212 CD GLN A 14 13.915 7.895 -13.662 1.00 0.00 C ATOM 213 OE1 GLN A 14 13.963 9.000 -13.122 1.00 0.00 O ATOM 214 NE2 GLN A 14 14.968 7.410 -14.247 1.00 0.00 N ATOM 0 H GLN A 14 13.081 4.658 -14.451 1.00 0.00 H new ATOM 0 HA GLN A 14 10.499 5.646 -14.420 1.00 0.00 H new ATOM 0 HB2 GLN A 14 12.991 6.767 -15.759 1.00 0.00 H new ATOM 0 HB3 GLN A 14 11.535 7.682 -15.421 1.00 0.00 H new ATOM 0 HG2 GLN A 14 11.858 7.611 -13.081 1.00 0.00 H new ATOM 0 HG3 GLN A 14 12.791 6.129 -13.146 1.00 0.00 H new ATOM 0 HE21 GLN A 14 14.927 6.494 -14.694 1.00 0.00 H new ATOM 0 HE22 GLN A 14 15.836 7.945 -14.259 1.00 0.00 H new ATOM 223 N ALA A 15 11.603 4.875 -17.439 1.00 0.00 N ATOM 224 CA ALA A 15 11.170 4.603 -18.806 1.00 0.00 C ATOM 225 C ALA A 15 10.018 3.605 -18.805 1.00 0.00 C ATOM 226 O ALA A 15 9.112 3.683 -19.638 1.00 0.00 O ATOM 227 CB ALA A 15 12.331 4.033 -19.626 1.00 0.00 C ATOM 0 H ALA A 15 12.589 4.686 -17.260 1.00 0.00 H new ATOM 0 HA ALA A 15 10.837 5.539 -19.254 1.00 0.00 H new ATOM 0 HB1 ALA A 15 11.995 3.834 -20.644 1.00 0.00 H new ATOM 0 HB2 ALA A 15 13.149 4.753 -19.648 1.00 0.00 H new ATOM 0 HB3 ALA A 15 12.677 3.105 -19.171 1.00 0.00 H new ATOM 233 N PHE A 16 10.052 2.665 -17.864 1.00 0.00 N ATOM 234 CA PHE A 16 8.998 1.661 -17.766 1.00 0.00 C ATOM 235 C PHE A 16 7.779 2.260 -17.110 1.00 0.00 C ATOM 236 O PHE A 16 6.716 2.341 -17.712 1.00 0.00 O ATOM 237 CB PHE A 16 9.451 0.475 -16.923 1.00 0.00 C ATOM 238 CG PHE A 16 8.282 -0.458 -16.697 1.00 0.00 C ATOM 239 CD1 PHE A 16 7.711 -1.137 -17.775 1.00 0.00 C ATOM 240 CD2 PHE A 16 7.814 -0.686 -15.403 1.00 0.00 C ATOM 241 CE1 PHE A 16 6.678 -2.052 -17.559 1.00 0.00 C ATOM 242 CE2 PHE A 16 6.771 -1.594 -15.186 1.00 0.00 C ATOM 243 CZ PHE A 16 6.209 -2.282 -16.267 1.00 0.00 C ATOM 0 H PHE A 16 10.790 2.578 -17.165 1.00 0.00 H new ATOM 0 HA PHE A 16 8.766 1.324 -18.776 1.00 0.00 H new ATOM 0 HB2 PHE A 16 10.261 -0.054 -17.426 1.00 0.00 H new ATOM 0 HB3 PHE A 16 9.843 0.823 -15.967 1.00 0.00 H new ATOM 0 HD1 PHE A 16 8.069 -0.954 -18.778 1.00 0.00 H new ATOM 0 HD2 PHE A 16 8.256 -0.162 -14.569 1.00 0.00 H new ATOM 0 HE1 PHE A 16 6.243 -2.581 -18.394 1.00 0.00 H new ATOM 0 HE2 PHE A 16 6.401 -1.763 -14.186 1.00 0.00 H new ATOM 0 HZ PHE A 16 5.412 -2.991 -16.100 1.00 0.00 H new ATOM 253 N VAL A 17 7.938 2.677 -15.867 1.00 0.00 N ATOM 254 CA VAL A 17 6.826 3.263 -15.154 1.00 0.00 C ATOM 255 C VAL A 17 6.247 4.387 -15.995 1.00 0.00 C ATOM 256 O VAL A 17 5.038 4.524 -16.087 1.00 0.00 O ATOM 257 CB VAL A 17 7.286 3.767 -13.794 1.00 0.00 C ATOM 258 CG1 VAL A 17 8.148 2.689 -13.133 1.00 0.00 C ATOM 259 CG2 VAL A 17 8.102 5.035 -13.973 1.00 0.00 C ATOM 0 H VAL A 17 8.810 2.621 -15.341 1.00 0.00 H new ATOM 0 HA VAL A 17 6.051 2.516 -14.982 1.00 0.00 H new ATOM 0 HB VAL A 17 6.422 3.984 -13.166 1.00 0.00 H new ATOM 0 HG11 VAL A 17 8.484 3.039 -12.157 1.00 0.00 H new ATOM 0 HG12 VAL A 17 7.561 1.779 -13.010 1.00 0.00 H new ATOM 0 HG13 VAL A 17 9.014 2.480 -13.761 1.00 0.00 H new ATOM 0 HG21 VAL A 17 8.432 5.396 -12.999 1.00 0.00 H new ATOM 0 HG22 VAL A 17 8.972 4.823 -14.595 1.00 0.00 H new ATOM 0 HG23 VAL A 17 7.489 5.797 -14.454 1.00 0.00 H new ATOM 269 N ASP A 18 7.117 5.168 -16.645 1.00 0.00 N ATOM 270 CA ASP A 18 6.631 6.235 -17.512 1.00 0.00 C ATOM 271 C ASP A 18 5.790 5.587 -18.596 1.00 0.00 C ATOM 272 O ASP A 18 4.690 6.041 -18.917 1.00 0.00 O ATOM 273 CB ASP A 18 7.785 7.011 -18.158 1.00 0.00 C ATOM 274 CG ASP A 18 7.261 7.846 -19.319 1.00 0.00 C ATOM 275 OD1 ASP A 18 6.659 8.874 -19.066 1.00 0.00 O ATOM 276 OD2 ASP A 18 7.469 7.449 -20.449 1.00 0.00 O ATOM 0 H ASP A 18 8.132 5.083 -16.588 1.00 0.00 H new ATOM 0 HA ASP A 18 6.052 6.946 -16.923 1.00 0.00 H new ATOM 0 HB2 ASP A 18 8.259 7.657 -17.419 1.00 0.00 H new ATOM 0 HB3 ASP A 18 8.548 6.318 -18.512 1.00 0.00 H new ATOM 281 N TYR A 19 6.312 4.483 -19.124 1.00 0.00 N ATOM 282 CA TYR A 19 5.598 3.725 -20.132 1.00 0.00 C ATOM 283 C TYR A 19 4.287 3.272 -19.507 1.00 0.00 C ATOM 284 O TYR A 19 3.199 3.604 -19.974 1.00 0.00 O ATOM 285 CB TYR A 19 6.419 2.495 -20.570 1.00 0.00 C ATOM 286 CG TYR A 19 5.472 1.341 -20.778 1.00 0.00 C ATOM 287 CD1 TYR A 19 4.503 1.443 -21.770 1.00 0.00 C ATOM 288 CD2 TYR A 19 5.535 0.195 -19.970 1.00 0.00 C ATOM 289 CE1 TYR A 19 3.593 0.412 -21.974 1.00 0.00 C ATOM 290 CE2 TYR A 19 4.619 -0.846 -20.175 1.00 0.00 C ATOM 291 CZ TYR A 19 3.643 -0.735 -21.183 1.00 0.00 C ATOM 292 OH TYR A 19 2.731 -1.746 -21.406 1.00 0.00 O ATOM 0 H TYR A 19 7.222 4.100 -18.869 1.00 0.00 H new ATOM 0 HA TYR A 19 5.423 4.339 -21.015 1.00 0.00 H new ATOM 0 HB2 TYR A 19 6.963 2.710 -21.490 1.00 0.00 H new ATOM 0 HB3 TYR A 19 7.161 2.245 -19.812 1.00 0.00 H new ATOM 0 HD1 TYR A 19 4.457 2.329 -22.386 1.00 0.00 H new ATOM 0 HD2 TYR A 19 6.284 0.116 -19.196 1.00 0.00 H new ATOM 0 HE1 TYR A 19 2.845 0.500 -22.748 1.00 0.00 H new ATOM 0 HE2 TYR A 19 4.662 -1.733 -19.560 1.00 0.00 H new ATOM 0 HH TYR A 19 3.023 -2.558 -20.942 1.00 0.00 H new ATOM 302 N MET A 20 4.414 2.530 -18.423 1.00 0.00 N ATOM 303 CA MET A 20 3.253 2.050 -17.702 1.00 0.00 C ATOM 304 C MET A 20 2.329 3.222 -17.435 1.00 0.00 C ATOM 305 O MET A 20 1.117 3.148 -17.635 1.00 0.00 O ATOM 306 CB MET A 20 3.708 1.418 -16.399 1.00 0.00 C ATOM 307 CG MET A 20 4.656 0.265 -16.734 1.00 0.00 C ATOM 308 SD MET A 20 3.734 -1.079 -17.523 1.00 0.00 S ATOM 309 CE MET A 20 2.498 -1.317 -16.228 1.00 0.00 C ATOM 0 H MET A 20 5.309 2.247 -18.024 1.00 0.00 H new ATOM 0 HA MET A 20 2.718 1.301 -18.286 1.00 0.00 H new ATOM 0 HB2 MET A 20 4.212 2.155 -15.774 1.00 0.00 H new ATOM 0 HB3 MET A 20 2.851 1.053 -15.833 1.00 0.00 H new ATOM 0 HG2 MET A 20 5.447 0.614 -17.398 1.00 0.00 H new ATOM 0 HG3 MET A 20 5.138 -0.097 -15.826 1.00 0.00 H new ATOM 0 HE1 MET A 20 2.426 -2.377 -15.984 1.00 0.00 H new ATOM 0 HE2 MET A 20 2.791 -0.759 -15.339 1.00 0.00 H new ATOM 0 HE3 MET A 20 1.530 -0.959 -16.579 1.00 0.00 H new ATOM 319 N ALA A 21 2.931 4.318 -17.010 1.00 0.00 N ATOM 320 CA ALA A 21 2.193 5.532 -16.744 1.00 0.00 C ATOM 321 C ALA A 21 1.502 5.973 -18.024 1.00 0.00 C ATOM 322 O ALA A 21 0.381 6.476 -17.996 1.00 0.00 O ATOM 323 CB ALA A 21 3.155 6.612 -16.257 1.00 0.00 C ATOM 0 H ALA A 21 3.935 4.389 -16.842 1.00 0.00 H new ATOM 0 HA ALA A 21 1.443 5.360 -15.972 1.00 0.00 H new ATOM 0 HB1 ALA A 21 2.601 7.529 -16.056 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.646 6.277 -15.344 1.00 0.00 H new ATOM 0 HB3 ALA A 21 3.906 6.803 -17.024 1.00 0.00 H new ATOM 329 N THR A 22 2.159 5.728 -19.154 1.00 0.00 N ATOM 330 CA THR A 22 1.580 6.052 -20.435 1.00 0.00 C ATOM 331 C THR A 22 0.323 5.209 -20.578 1.00 0.00 C ATOM 332 O THR A 22 -0.706 5.664 -21.077 1.00 0.00 O ATOM 333 CB THR A 22 2.609 5.743 -21.536 1.00 0.00 C ATOM 334 OG1 THR A 22 2.804 6.885 -22.358 1.00 0.00 O ATOM 335 CG2 THR A 22 2.150 4.564 -22.390 1.00 0.00 C ATOM 0 H THR A 22 3.087 5.308 -19.199 1.00 0.00 H new ATOM 0 HA THR A 22 1.318 7.107 -20.519 1.00 0.00 H new ATOM 0 HB THR A 22 3.552 5.480 -21.057 1.00 0.00 H new ATOM 0 HG1 THR A 22 3.462 6.678 -23.054 1.00 0.00 H new ATOM 0 HG21 THR A 22 2.893 4.363 -23.162 1.00 0.00 H new ATOM 0 HG22 THR A 22 2.034 3.682 -21.760 1.00 0.00 H new ATOM 0 HG23 THR A 22 1.195 4.804 -22.858 1.00 0.00 H new ATOM 343 N GLN A 23 0.419 3.978 -20.079 1.00 0.00 N ATOM 344 CA GLN A 23 -0.705 3.058 -20.090 1.00 0.00 C ATOM 345 C GLN A 23 -1.686 3.463 -19.002 1.00 0.00 C ATOM 346 O GLN A 23 -2.717 2.823 -18.802 1.00 0.00 O ATOM 347 CB GLN A 23 -0.227 1.637 -19.815 1.00 0.00 C ATOM 348 CG GLN A 23 0.468 1.074 -21.058 1.00 0.00 C ATOM 349 CD GLN A 23 -0.321 -0.106 -21.607 1.00 0.00 C ATOM 350 OE1 GLN A 23 -1.554 -0.122 -21.532 1.00 0.00 O ATOM 351 NE2 GLN A 23 0.314 -1.117 -22.116 1.00 0.00 N ATOM 0 H GLN A 23 1.269 3.598 -19.662 1.00 0.00 H new ATOM 0 HA GLN A 23 -1.184 3.093 -21.069 1.00 0.00 H new ATOM 0 HB2 GLN A 23 0.460 1.632 -18.969 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -1.073 1.005 -19.542 1.00 0.00 H new ATOM 0 HG2 GLN A 23 0.554 1.850 -21.819 1.00 0.00 H new ATOM 0 HG3 GLN A 23 1.481 0.759 -20.807 1.00 0.00 H new ATOM 0 HE21 GLN A 23 1.332 -1.102 -22.177 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -0.205 -1.927 -22.455 1.00 0.00 H new ATOM 360 N GLY A 24 -1.329 4.516 -18.277 1.00 0.00 N ATOM 361 CA GLY A 24 -2.151 4.991 -17.178 1.00 0.00 C ATOM 362 C GLY A 24 -1.876 4.138 -15.954 1.00 0.00 C ATOM 363 O GLY A 24 -2.560 4.231 -14.932 1.00 0.00 O ATOM 0 H GLY A 24 -0.477 5.055 -18.432 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -1.929 6.037 -16.966 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -3.206 4.937 -17.446 1.00 0.00 H new ATOM 367 N VAL A 25 -0.849 3.319 -16.089 1.00 0.00 N ATOM 368 CA VAL A 25 -0.401 2.425 -15.039 1.00 0.00 C ATOM 369 C VAL A 25 0.750 3.082 -14.316 1.00 0.00 C ATOM 370 O VAL A 25 1.860 3.192 -14.828 1.00 0.00 O ATOM 371 CB VAL A 25 0.024 1.109 -15.670 1.00 0.00 C ATOM 372 CG1 VAL A 25 0.157 0.069 -14.578 1.00 0.00 C ATOM 373 CG2 VAL A 25 -1.031 0.652 -16.697 1.00 0.00 C ATOM 0 H VAL A 25 -0.295 3.256 -16.943 1.00 0.00 H new ATOM 0 HA VAL A 25 -1.197 2.223 -14.322 1.00 0.00 H new ATOM 0 HB VAL A 25 0.978 1.237 -16.182 1.00 0.00 H new ATOM 0 HG11 VAL A 25 0.462 -0.882 -15.016 1.00 0.00 H new ATOM 0 HG12 VAL A 25 0.907 0.393 -13.856 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -0.802 -0.054 -14.074 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -0.719 -0.292 -17.144 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -1.990 0.517 -16.197 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -1.131 1.407 -17.476 1.00 0.00 H new ATOM 383 N ILE A 26 0.445 3.574 -13.141 1.00 0.00 N ATOM 384 CA ILE A 26 1.412 4.297 -12.365 1.00 0.00 C ATOM 385 C ILE A 26 2.362 3.423 -11.574 1.00 0.00 C ATOM 386 O ILE A 26 1.989 2.842 -10.553 1.00 0.00 O ATOM 387 CB ILE A 26 0.701 5.212 -11.388 1.00 0.00 C ATOM 388 CG1 ILE A 26 -0.557 5.799 -12.034 1.00 0.00 C ATOM 389 CG2 ILE A 26 1.659 6.323 -11.000 1.00 0.00 C ATOM 390 CD1 ILE A 26 -1.736 4.852 -11.796 1.00 0.00 C ATOM 0 H ILE A 26 -0.471 3.484 -12.702 1.00 0.00 H new ATOM 0 HA ILE A 26 2.009 4.850 -13.090 1.00 0.00 H new ATOM 0 HB ILE A 26 0.397 4.653 -10.503 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -0.773 6.780 -11.612 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -0.399 5.940 -13.103 1.00 0.00 H new ATOM 0 HG21 ILE A 26 1.170 6.996 -10.296 1.00 0.00 H new ATOM 0 HG22 ILE A 26 2.546 5.893 -10.534 1.00 0.00 H new ATOM 0 HG23 ILE A 26 1.951 6.879 -11.891 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -2.634 5.266 -12.254 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -1.518 3.880 -12.239 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -1.897 4.734 -10.724 1.00 0.00 H new ATOM 402 N LEU A 27 3.616 3.433 -11.993 1.00 0.00 N ATOM 403 CA LEU A 27 4.660 2.738 -11.265 1.00 0.00 C ATOM 404 C LEU A 27 5.496 3.811 -10.600 1.00 0.00 C ATOM 405 O LEU A 27 5.061 4.953 -10.514 1.00 0.00 O ATOM 406 CB LEU A 27 5.545 1.894 -12.168 1.00 0.00 C ATOM 407 CG LEU A 27 5.009 0.478 -12.227 1.00 0.00 C ATOM 408 CD1 LEU A 27 4.416 0.247 -13.607 1.00 0.00 C ATOM 409 CD2 LEU A 27 6.164 -0.492 -11.979 1.00 0.00 C ATOM 0 H LEU A 27 3.934 3.915 -12.834 1.00 0.00 H new ATOM 0 HA LEU A 27 4.209 2.050 -10.550 1.00 0.00 H new ATOM 0 HB2 LEU A 27 5.575 2.324 -13.169 1.00 0.00 H new ATOM 0 HB3 LEU A 27 6.568 1.891 -11.791 1.00 0.00 H new ATOM 0 HG LEU A 27 4.240 0.320 -11.471 1.00 0.00 H new ATOM 0 HD11 LEU A 27 4.024 -0.768 -13.669 1.00 0.00 H new ATOM 0 HD12 LEU A 27 3.609 0.959 -13.780 1.00 0.00 H new ATOM 0 HD13 LEU A 27 5.189 0.385 -14.363 1.00 0.00 H new ATOM 0 HD21 LEU A 27 5.794 -1.516 -12.018 1.00 0.00 H new ATOM 0 HD22 LEU A 27 6.927 -0.352 -12.745 1.00 0.00 H new ATOM 0 HD23 LEU A 27 6.596 -0.300 -10.997 1.00 0.00 H new ATOM 421 N THR A 28 6.690 3.467 -10.171 1.00 0.00 N ATOM 422 CA THR A 28 7.576 4.434 -9.550 1.00 0.00 C ATOM 423 C THR A 28 8.860 3.727 -9.160 1.00 0.00 C ATOM 424 O THR A 28 8.873 2.503 -9.022 1.00 0.00 O ATOM 425 CB THR A 28 6.924 5.063 -8.303 1.00 0.00 C ATOM 426 OG1 THR A 28 5.908 5.984 -8.688 1.00 0.00 O ATOM 427 CG2 THR A 28 7.974 5.810 -7.484 1.00 0.00 C ATOM 0 H THR A 28 7.073 2.524 -10.240 1.00 0.00 H new ATOM 0 HA THR A 28 7.783 5.237 -10.257 1.00 0.00 H new ATOM 0 HB THR A 28 6.487 4.263 -7.706 1.00 0.00 H new ATOM 0 HG1 THR A 28 5.763 5.925 -9.655 1.00 0.00 H new ATOM 0 HG21 THR A 28 7.504 6.251 -6.605 1.00 0.00 H new ATOM 0 HG22 THR A 28 8.752 5.115 -7.169 1.00 0.00 H new ATOM 0 HG23 THR A 28 8.417 6.598 -8.093 1.00 0.00 H new ATOM 435 N ILE A 29 9.934 4.484 -8.994 1.00 0.00 N ATOM 436 CA ILE A 29 11.210 3.887 -8.636 1.00 0.00 C ATOM 437 C ILE A 29 11.503 4.057 -7.154 1.00 0.00 C ATOM 438 O ILE A 29 11.722 5.172 -6.674 1.00 0.00 O ATOM 439 CB ILE A 29 12.334 4.524 -9.453 1.00 0.00 C ATOM 440 CG1 ILE A 29 11.761 5.184 -10.714 1.00 0.00 C ATOM 441 CG2 ILE A 29 13.334 3.445 -9.865 1.00 0.00 C ATOM 442 CD1 ILE A 29 11.132 4.118 -11.619 1.00 0.00 C ATOM 0 H ILE A 29 9.948 5.498 -9.100 1.00 0.00 H new ATOM 0 HA ILE A 29 11.153 2.821 -8.856 1.00 0.00 H new ATOM 0 HB ILE A 29 12.830 5.280 -8.845 1.00 0.00 H new ATOM 0 HG12 ILE A 29 11.013 5.927 -10.438 1.00 0.00 H new ATOM 0 HG13 ILE A 29 12.550 5.710 -11.251 1.00 0.00 H new ATOM 0 HG21 ILE A 29 14.137 3.896 -10.448 1.00 0.00 H new ATOM 0 HG22 ILE A 29 13.752 2.977 -8.974 1.00 0.00 H new ATOM 0 HG23 ILE A 29 12.828 2.691 -10.468 1.00 0.00 H new ATOM 0 HD11 ILE A 29 10.727 4.593 -12.513 1.00 0.00 H new ATOM 0 HD12 ILE A 29 11.891 3.391 -11.907 1.00 0.00 H new ATOM 0 HD13 ILE A 29 10.330 3.612 -11.082 1.00 0.00 H new ATOM 536 N SER A 35 16.781 -0.112 -8.850 1.00 0.00 N ATOM 537 CA SER A 35 15.563 0.651 -9.116 1.00 0.00 C ATOM 538 C SER A 35 14.314 -0.167 -8.799 1.00 0.00 C ATOM 539 O SER A 35 13.671 -0.702 -9.705 1.00 0.00 O ATOM 540 CB SER A 35 15.562 1.078 -10.588 1.00 0.00 C ATOM 541 OG SER A 35 16.900 1.067 -11.082 1.00 0.00 O ATOM 0 HA SER A 35 15.547 1.530 -8.472 1.00 0.00 H new ATOM 0 HB2 SER A 35 14.940 0.402 -11.174 1.00 0.00 H new ATOM 0 HB3 SER A 35 15.133 2.075 -10.689 1.00 0.00 H new ATOM 0 HG SER A 35 17.293 0.180 -10.942 1.00 0.00 H new ATOM 547 N ASP A 36 13.944 -0.239 -7.516 1.00 0.00 N ATOM 548 CA ASP A 36 12.736 -0.963 -7.143 1.00 0.00 C ATOM 549 C ASP A 36 11.588 -0.276 -7.826 1.00 0.00 C ATOM 550 O ASP A 36 11.414 0.935 -7.696 1.00 0.00 O ATOM 551 CB ASP A 36 12.488 -0.946 -5.629 1.00 0.00 C ATOM 552 CG ASP A 36 12.608 -2.337 -5.023 1.00 0.00 C ATOM 553 OD1 ASP A 36 13.258 -3.175 -5.613 1.00 0.00 O ATOM 554 OD2 ASP A 36 12.045 -2.545 -3.962 1.00 0.00 O ATOM 0 H ASP A 36 14.452 0.185 -6.740 1.00 0.00 H new ATOM 0 HA ASP A 36 12.841 -2.006 -7.441 1.00 0.00 H new ATOM 0 HB2 ASP A 36 13.204 -0.278 -5.151 1.00 0.00 H new ATOM 0 HB3 ASP A 36 11.494 -0.546 -5.428 1.00 0.00 H new ATOM 559 N VAL A 37 10.820 -1.025 -8.560 1.00 0.00 N ATOM 560 CA VAL A 37 9.711 -0.454 -9.269 1.00 0.00 C ATOM 561 C VAL A 37 8.419 -0.832 -8.580 1.00 0.00 C ATOM 562 O VAL A 37 8.024 -2.002 -8.547 1.00 0.00 O ATOM 563 CB VAL A 37 9.732 -0.915 -10.722 1.00 0.00 C ATOM 564 CG1 VAL A 37 9.483 0.298 -11.630 1.00 0.00 C ATOM 565 CG2 VAL A 37 11.110 -1.505 -11.045 1.00 0.00 C ATOM 0 H VAL A 37 10.939 -2.030 -8.684 1.00 0.00 H new ATOM 0 HA VAL A 37 9.788 0.633 -9.265 1.00 0.00 H new ATOM 0 HB VAL A 37 8.962 -1.669 -10.883 1.00 0.00 H new ATOM 0 HG11 VAL A 37 9.496 -0.019 -12.673 1.00 0.00 H new ATOM 0 HG12 VAL A 37 8.512 0.735 -11.395 1.00 0.00 H new ATOM 0 HG13 VAL A 37 10.264 1.041 -11.467 1.00 0.00 H new ATOM 0 HG21 VAL A 37 11.130 -1.836 -12.083 1.00 0.00 H new ATOM 0 HG22 VAL A 37 11.876 -0.745 -10.892 1.00 0.00 H new ATOM 0 HG23 VAL A 37 11.305 -2.354 -10.390 1.00 0.00 H new ATOM 575 N TRP A 38 7.782 0.172 -8.006 1.00 0.00 N ATOM 576 CA TRP A 38 6.540 -0.028 -7.287 1.00 0.00 C ATOM 577 C TRP A 38 5.365 0.405 -8.136 1.00 0.00 C ATOM 578 O TRP A 38 5.508 1.257 -9.007 1.00 0.00 O ATOM 579 CB TRP A 38 6.561 0.787 -5.996 1.00 0.00 C ATOM 580 CG TRP A 38 7.376 0.084 -4.979 1.00 0.00 C ATOM 581 CD1 TRP A 38 8.642 -0.366 -5.137 1.00 0.00 C ATOM 582 CD2 TRP A 38 6.983 -0.259 -3.641 1.00 0.00 C ATOM 583 NE1 TRP A 38 9.047 -0.957 -3.954 1.00 0.00 N ATOM 584 CE2 TRP A 38 8.054 -0.911 -2.998 1.00 0.00 C ATOM 585 CE3 TRP A 38 5.807 -0.048 -2.937 1.00 0.00 C ATOM 586 CZ2 TRP A 38 7.947 -1.352 -1.681 1.00 0.00 C ATOM 587 CZ3 TRP A 38 5.687 -0.480 -1.624 1.00 0.00 C ATOM 588 CH2 TRP A 38 6.755 -1.131 -0.985 1.00 0.00 C ATOM 0 H TRP A 38 8.107 1.139 -8.025 1.00 0.00 H new ATOM 0 HA TRP A 38 6.436 -1.087 -7.053 1.00 0.00 H new ATOM 0 HB2 TRP A 38 6.974 1.778 -6.186 1.00 0.00 H new ATOM 0 HB3 TRP A 38 5.545 0.930 -5.628 1.00 0.00 H new ATOM 0 HD1 TRP A 38 9.236 -0.279 -6.035 1.00 0.00 H new ATOM 0 HE1 TRP A 38 9.966 -1.375 -3.807 1.00 0.00 H new ATOM 0 HE3 TRP A 38 4.979 0.456 -3.414 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 8.774 -1.858 -1.204 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 4.764 -0.314 -1.088 1.00 0.00 H new ATOM 0 HH2 TRP A 38 6.656 -1.459 0.039 1.00 0.00 H new ATOM 599 N LEU A 39 4.208 -0.177 -7.860 1.00 0.00 N ATOM 600 CA LEU A 39 3.001 0.169 -8.589 1.00 0.00 C ATOM 601 C LEU A 39 2.076 0.961 -7.693 1.00 0.00 C ATOM 602 O LEU A 39 1.914 0.653 -6.508 1.00 0.00 O ATOM 603 CB LEU A 39 2.272 -1.084 -9.076 1.00 0.00 C ATOM 604 CG LEU A 39 0.929 -0.688 -9.699 1.00 0.00 C ATOM 605 CD1 LEU A 39 1.161 -0.005 -11.042 1.00 0.00 C ATOM 606 CD2 LEU A 39 0.102 -1.938 -9.923 1.00 0.00 C ATOM 0 H LEU A 39 4.081 -0.888 -7.140 1.00 0.00 H new ATOM 0 HA LEU A 39 3.288 0.765 -9.455 1.00 0.00 H new ATOM 0 HB2 LEU A 39 2.883 -1.611 -9.809 1.00 0.00 H new ATOM 0 HB3 LEU A 39 2.110 -1.769 -8.244 1.00 0.00 H new ATOM 0 HG LEU A 39 0.409 -0.004 -9.029 1.00 0.00 H new ATOM 0 HD11 LEU A 39 0.202 0.274 -11.479 1.00 0.00 H new ATOM 0 HD12 LEU A 39 1.767 0.889 -10.896 1.00 0.00 H new ATOM 0 HD13 LEU A 39 1.680 -0.689 -11.713 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -0.856 -1.666 -10.366 1.00 0.00 H new ATOM 0 HD22 LEU A 39 0.635 -2.611 -10.595 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -0.068 -2.437 -8.969 1.00 0.00 H new ATOM 618 N ALA A 40 1.450 1.954 -8.282 1.00 0.00 N ATOM 619 CA ALA A 40 0.501 2.784 -7.571 1.00 0.00 C ATOM 620 C ALA A 40 -0.888 2.325 -7.956 1.00 0.00 C ATOM 621 O ALA A 40 -1.764 2.136 -7.112 1.00 0.00 O ATOM 622 CB ALA A 40 0.693 4.242 -7.963 1.00 0.00 C ATOM 0 H ALA A 40 1.582 2.209 -9.261 1.00 0.00 H new ATOM 0 HA ALA A 40 0.647 2.697 -6.494 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -0.024 4.861 -7.424 1.00 0.00 H new ATOM 0 HB2 ALA A 40 1.706 4.556 -7.710 1.00 0.00 H new ATOM 0 HB3 ALA A 40 0.535 4.354 -9.036 1.00 0.00 H new ATOM 628 N ASP A 41 -1.056 2.111 -9.253 1.00 0.00 N ATOM 629 CA ASP A 41 -2.316 1.636 -9.789 1.00 0.00 C ATOM 630 C ASP A 41 -2.477 0.165 -9.463 1.00 0.00 C ATOM 631 O ASP A 41 -2.638 -0.639 -10.356 1.00 0.00 O ATOM 632 CB ASP A 41 -2.329 1.821 -11.318 1.00 0.00 C ATOM 633 CG ASP A 41 -3.656 2.418 -11.774 1.00 0.00 C ATOM 634 OD1 ASP A 41 -4.188 3.254 -11.062 1.00 0.00 O ATOM 635 OD2 ASP A 41 -4.124 2.042 -12.830 1.00 0.00 O ATOM 0 H ASP A 41 -0.330 2.261 -9.954 1.00 0.00 H new ATOM 0 HA ASP A 41 -3.135 2.203 -9.347 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -1.508 2.473 -11.618 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -2.169 0.860 -11.808 1.00 0.00 H new ATOM 640 N GLU A 42 -2.400 -0.185 -8.187 1.00 0.00 N ATOM 641 CA GLU A 42 -2.499 -1.583 -7.773 1.00 0.00 C ATOM 642 C GLU A 42 -3.450 -2.387 -8.647 1.00 0.00 C ATOM 643 O GLU A 42 -3.182 -3.554 -8.931 1.00 0.00 O ATOM 644 CB GLU A 42 -2.902 -1.652 -6.313 1.00 0.00 C ATOM 645 CG GLU A 42 -1.633 -1.475 -5.493 1.00 0.00 C ATOM 646 CD GLU A 42 -1.936 -0.792 -4.169 1.00 0.00 C ATOM 647 OE1 GLU A 42 -2.265 -1.487 -3.224 1.00 0.00 O ATOM 648 OE2 GLU A 42 -1.827 0.417 -4.112 1.00 0.00 O ATOM 0 H GLU A 42 -2.270 0.475 -7.420 1.00 0.00 H new ATOM 0 HA GLU A 42 -1.517 -2.039 -7.898 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -3.626 -0.873 -6.076 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -3.376 -2.607 -6.088 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -1.175 -2.447 -5.309 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -0.911 -0.883 -6.056 1.00 0.00 H new ATOM 655 N SER A 43 -4.521 -1.775 -9.114 1.00 0.00 N ATOM 656 CA SER A 43 -5.432 -2.476 -10.002 1.00 0.00 C ATOM 657 C SER A 43 -4.623 -3.084 -11.143 1.00 0.00 C ATOM 658 O SER A 43 -5.036 -4.034 -11.801 1.00 0.00 O ATOM 659 CB SER A 43 -6.418 -1.473 -10.580 1.00 0.00 C ATOM 660 OG SER A 43 -6.473 -0.327 -9.732 1.00 0.00 O ATOM 0 H SER A 43 -4.780 -0.812 -8.900 1.00 0.00 H new ATOM 0 HA SER A 43 -5.966 -3.256 -9.460 1.00 0.00 H new ATOM 0 HB2 SER A 43 -6.112 -1.182 -11.585 1.00 0.00 H new ATOM 0 HB3 SER A 43 -7.406 -1.925 -10.666 1.00 0.00 H new ATOM 0 HG SER A 43 -7.106 0.323 -10.102 1.00 0.00 H new ATOM 666 N GLN A 44 -3.471 -2.473 -11.357 1.00 0.00 N ATOM 667 CA GLN A 44 -2.543 -2.845 -12.404 1.00 0.00 C ATOM 668 C GLN A 44 -1.431 -3.751 -11.882 1.00 0.00 C ATOM 669 O GLN A 44 -0.642 -4.267 -12.658 1.00 0.00 O ATOM 670 CB GLN A 44 -1.925 -1.563 -12.957 1.00 0.00 C ATOM 671 CG GLN A 44 -2.996 -0.701 -13.629 1.00 0.00 C ATOM 672 CD GLN A 44 -3.825 -1.511 -14.627 1.00 0.00 C ATOM 673 OE1 GLN A 44 -3.379 -2.543 -15.123 1.00 0.00 O ATOM 674 NE2 GLN A 44 -5.009 -1.095 -14.956 1.00 0.00 N ATOM 0 H GLN A 44 -3.150 -1.686 -10.793 1.00 0.00 H new ATOM 0 HA GLN A 44 -3.082 -3.396 -13.174 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -1.451 -1.003 -12.151 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -1.143 -1.809 -13.676 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -3.652 -0.277 -12.869 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -2.522 0.135 -14.143 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -5.381 -0.239 -14.545 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -5.568 -1.624 -15.625 1.00 0.00 H new ATOM 683 N ALA A 45 -1.362 -3.931 -10.571 1.00 0.00 N ATOM 684 CA ALA A 45 -0.320 -4.770 -9.967 1.00 0.00 C ATOM 685 C ALA A 45 -0.067 -5.985 -10.821 1.00 0.00 C ATOM 686 O ALA A 45 0.994 -6.143 -11.422 1.00 0.00 O ATOM 687 CB ALA A 45 -0.788 -5.244 -8.600 1.00 0.00 C ATOM 0 H ALA A 45 -2.009 -3.513 -9.902 1.00 0.00 H new ATOM 0 HA ALA A 45 0.594 -4.182 -9.882 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -0.017 -5.868 -8.148 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -0.978 -4.381 -7.961 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -1.705 -5.823 -8.710 1.00 0.00 H new ATOM 693 N GLU A 46 -1.072 -6.816 -10.870 1.00 0.00 N ATOM 694 CA GLU A 46 -1.036 -8.031 -11.649 1.00 0.00 C ATOM 695 C GLU A 46 -0.619 -7.707 -13.072 1.00 0.00 C ATOM 696 O GLU A 46 0.185 -8.407 -13.684 1.00 0.00 O ATOM 697 CB GLU A 46 -2.441 -8.602 -11.645 1.00 0.00 C ATOM 698 CG GLU A 46 -3.405 -7.520 -12.157 1.00 0.00 C ATOM 699 CD GLU A 46 -4.800 -7.753 -11.597 1.00 0.00 C ATOM 700 OE1 GLU A 46 -4.967 -7.601 -10.402 1.00 0.00 O ATOM 701 OE2 GLU A 46 -5.682 -8.083 -12.363 1.00 0.00 O ATOM 0 H GLU A 46 -1.948 -6.671 -10.368 1.00 0.00 H new ATOM 0 HA GLU A 46 -0.325 -8.745 -11.233 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -2.493 -9.487 -12.279 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -2.721 -8.914 -10.639 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -3.047 -6.534 -11.862 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -3.435 -7.535 -13.246 1.00 0.00 H new ATOM 708 N ARG A 47 -1.176 -6.621 -13.571 1.00 0.00 N ATOM 709 CA ARG A 47 -0.886 -6.143 -14.906 1.00 0.00 C ATOM 710 C ARG A 47 0.582 -5.837 -15.003 1.00 0.00 C ATOM 711 O ARG A 47 1.337 -6.506 -15.690 1.00 0.00 O ATOM 712 CB ARG A 47 -1.695 -4.870 -15.151 1.00 0.00 C ATOM 713 CG ARG A 47 -1.976 -4.680 -16.632 1.00 0.00 C ATOM 714 CD ARG A 47 -1.493 -3.290 -17.009 1.00 0.00 C ATOM 715 NE ARG A 47 -2.439 -2.633 -17.914 1.00 0.00 N ATOM 716 CZ ARG A 47 -2.036 -1.869 -18.931 1.00 0.00 C ATOM 717 NH1 ARG A 47 -0.767 -1.720 -19.185 1.00 0.00 N ATOM 718 NH2 ARG A 47 -2.919 -1.275 -19.685 1.00 0.00 N ATOM 0 H ARG A 47 -1.844 -6.045 -13.059 1.00 0.00 H new ATOM 0 HA ARG A 47 -1.149 -6.896 -15.649 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -2.635 -4.921 -14.602 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -1.149 -4.008 -14.767 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -1.461 -5.439 -17.221 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -3.041 -4.786 -16.838 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -1.368 -2.688 -16.109 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -0.515 -3.358 -17.486 1.00 0.00 H new ATOM 0 HE ARG A 47 -3.439 -2.764 -17.762 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -0.072 -2.189 -18.604 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -0.468 -1.134 -19.965 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -3.914 -1.395 -19.496 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -2.614 -0.690 -20.463 1.00 0.00 H new ATOM 732 N VAL A 48 0.954 -4.831 -14.270 1.00 0.00 N ATOM 733 CA VAL A 48 2.311 -4.382 -14.193 1.00 0.00 C ATOM 734 C VAL A 48 3.244 -5.532 -13.901 1.00 0.00 C ATOM 735 O VAL A 48 4.166 -5.818 -14.665 1.00 0.00 O ATOM 736 CB VAL A 48 2.353 -3.352 -13.091 1.00 0.00 C ATOM 737 CG1 VAL A 48 3.738 -2.758 -13.007 1.00 0.00 C ATOM 738 CG2 VAL A 48 1.350 -2.275 -13.443 1.00 0.00 C ATOM 0 H VAL A 48 0.308 -4.288 -13.697 1.00 0.00 H new ATOM 0 HA VAL A 48 2.640 -3.954 -15.140 1.00 0.00 H new ATOM 0 HB VAL A 48 2.112 -3.801 -12.127 1.00 0.00 H new ATOM 0 HG11 VAL A 48 3.767 -2.014 -12.211 1.00 0.00 H new ATOM 0 HG12 VAL A 48 4.460 -3.546 -12.794 1.00 0.00 H new ATOM 0 HG13 VAL A 48 3.989 -2.284 -13.956 1.00 0.00 H new ATOM 0 HG21 VAL A 48 1.351 -1.509 -12.667 1.00 0.00 H new ATOM 0 HG22 VAL A 48 1.620 -1.824 -14.398 1.00 0.00 H new ATOM 0 HG23 VAL A 48 0.355 -2.715 -13.518 1.00 0.00 H new ATOM 748 N ARG A 49 2.993 -6.190 -12.797 1.00 0.00 N ATOM 749 CA ARG A 49 3.816 -7.313 -12.414 1.00 0.00 C ATOM 750 C ARG A 49 3.930 -8.286 -13.587 1.00 0.00 C ATOM 751 O ARG A 49 4.985 -8.888 -13.822 1.00 0.00 O ATOM 752 CB ARG A 49 3.225 -8.023 -11.190 1.00 0.00 C ATOM 753 CG ARG A 49 3.950 -9.351 -10.985 1.00 0.00 C ATOM 754 CD ARG A 49 3.692 -9.875 -9.569 1.00 0.00 C ATOM 755 NE ARG A 49 4.576 -11.006 -9.289 1.00 0.00 N ATOM 756 CZ ARG A 49 4.378 -12.198 -9.852 1.00 0.00 C ATOM 757 NH1 ARG A 49 3.340 -12.390 -10.615 1.00 0.00 N ATOM 758 NH2 ARG A 49 5.219 -13.171 -9.629 1.00 0.00 N ATOM 0 H ARG A 49 2.233 -5.972 -12.152 1.00 0.00 H new ATOM 0 HA ARG A 49 4.809 -6.950 -12.149 1.00 0.00 H new ATOM 0 HB2 ARG A 49 3.330 -7.396 -10.304 1.00 0.00 H new ATOM 0 HB3 ARG A 49 2.158 -8.195 -11.334 1.00 0.00 H new ATOM 0 HG2 ARG A 49 3.607 -10.079 -11.719 1.00 0.00 H new ATOM 0 HG3 ARG A 49 5.020 -9.219 -11.143 1.00 0.00 H new ATOM 0 HD2 ARG A 49 3.861 -9.081 -8.841 1.00 0.00 H new ATOM 0 HD3 ARG A 49 2.651 -10.182 -9.469 1.00 0.00 H new ATOM 0 HE ARG A 49 5.361 -10.880 -8.649 1.00 0.00 H new ATOM 0 HH11 ARG A 49 2.681 -11.629 -10.781 1.00 0.00 H new ATOM 0 HH12 ARG A 49 3.186 -13.301 -11.047 1.00 0.00 H new ATOM 0 HH21 ARG A 49 6.026 -13.019 -9.025 1.00 0.00 H new ATOM 0 HH22 ARG A 49 5.069 -14.084 -10.059 1.00 0.00 H new ATOM 772 N ALA A 50 2.837 -8.413 -14.333 1.00 0.00 N ATOM 773 CA ALA A 50 2.810 -9.287 -15.496 1.00 0.00 C ATOM 774 C ALA A 50 3.521 -8.599 -16.650 1.00 0.00 C ATOM 775 O ALA A 50 4.398 -9.181 -17.291 1.00 0.00 O ATOM 776 CB ALA A 50 1.363 -9.604 -15.879 1.00 0.00 C ATOM 0 H ALA A 50 1.961 -7.922 -14.152 1.00 0.00 H new ATOM 0 HA ALA A 50 3.318 -10.223 -15.263 1.00 0.00 H new ATOM 0 HB1 ALA A 50 1.352 -10.259 -16.750 1.00 0.00 H new ATOM 0 HB2 ALA A 50 0.867 -10.101 -15.046 1.00 0.00 H new ATOM 0 HB3 ALA A 50 0.838 -8.678 -16.114 1.00 0.00 H new ATOM 782 N GLU A 51 3.153 -7.348 -16.883 1.00 0.00 N ATOM 783 CA GLU A 51 3.765 -6.546 -17.929 1.00 0.00 C ATOM 784 C GLU A 51 5.237 -6.841 -18.009 1.00 0.00 C ATOM 785 O GLU A 51 5.739 -7.248 -19.035 1.00 0.00 O ATOM 786 CB GLU A 51 3.581 -5.063 -17.598 1.00 0.00 C ATOM 787 CG GLU A 51 2.116 -4.661 -17.781 1.00 0.00 C ATOM 788 CD GLU A 51 2.027 -3.489 -18.746 1.00 0.00 C ATOM 789 OE1 GLU A 51 2.704 -3.523 -19.757 1.00 0.00 O ATOM 790 OE2 GLU A 51 1.288 -2.572 -18.458 1.00 0.00 O ATOM 0 H GLU A 51 2.427 -6.864 -16.356 1.00 0.00 H new ATOM 0 HA GLU A 51 3.292 -6.784 -18.882 1.00 0.00 H new ATOM 0 HB2 GLU A 51 3.894 -4.870 -16.572 1.00 0.00 H new ATOM 0 HB3 GLU A 51 4.216 -4.457 -18.244 1.00 0.00 H new ATOM 0 HG2 GLU A 51 1.542 -5.505 -18.163 1.00 0.00 H new ATOM 0 HG3 GLU A 51 1.680 -4.388 -16.820 1.00 0.00 H new ATOM 797 N LEU A 52 5.917 -6.604 -16.919 1.00 0.00 N ATOM 798 CA LEU A 52 7.349 -6.801 -16.856 1.00 0.00 C ATOM 799 C LEU A 52 7.849 -7.968 -17.683 1.00 0.00 C ATOM 800 O LEU A 52 8.448 -7.751 -18.730 1.00 0.00 O ATOM 801 CB LEU A 52 7.769 -6.929 -15.414 1.00 0.00 C ATOM 802 CG LEU A 52 7.408 -5.619 -14.710 1.00 0.00 C ATOM 803 CD1 LEU A 52 8.153 -5.525 -13.404 1.00 0.00 C ATOM 804 CD2 LEU A 52 7.806 -4.425 -15.581 1.00 0.00 C ATOM 0 H LEU A 52 5.500 -6.270 -16.050 1.00 0.00 H new ATOM 0 HA LEU A 52 7.814 -5.923 -17.304 1.00 0.00 H new ATOM 0 HB2 LEU A 52 7.263 -7.770 -14.941 1.00 0.00 H new ATOM 0 HB3 LEU A 52 8.840 -7.120 -15.342 1.00 0.00 H new ATOM 0 HG LEU A 52 6.332 -5.604 -14.534 1.00 0.00 H new ATOM 0 HD11 LEU A 52 7.895 -4.591 -12.904 1.00 0.00 H new ATOM 0 HD12 LEU A 52 7.878 -6.366 -12.767 1.00 0.00 H new ATOM 0 HD13 LEU A 52 9.226 -5.550 -13.595 1.00 0.00 H new ATOM 0 HD21 LEU A 52 7.544 -3.499 -15.070 1.00 0.00 H new ATOM 0 HD22 LEU A 52 8.881 -4.449 -15.762 1.00 0.00 H new ATOM 0 HD23 LEU A 52 7.277 -4.476 -16.533 1.00 0.00 H new ATOM 816 N ALA A 53 7.641 -9.193 -17.232 1.00 0.00 N ATOM 817 CA ALA A 53 8.127 -10.338 -17.996 1.00 0.00 C ATOM 818 C ALA A 53 7.847 -10.139 -19.470 1.00 0.00 C ATOM 819 O ALA A 53 8.506 -10.727 -20.315 1.00 0.00 O ATOM 820 CB ALA A 53 7.460 -11.625 -17.545 1.00 0.00 C ATOM 0 H ALA A 53 7.153 -9.422 -16.366 1.00 0.00 H new ATOM 0 HA ALA A 53 9.201 -10.414 -17.824 1.00 0.00 H new ATOM 0 HB1 ALA A 53 7.843 -12.459 -18.133 1.00 0.00 H new ATOM 0 HB2 ALA A 53 7.675 -11.796 -16.490 1.00 0.00 H new ATOM 0 HB3 ALA A 53 6.382 -11.546 -17.688 1.00 0.00 H new ATOM 826 N ARG A 54 6.876 -9.290 -19.766 1.00 0.00 N ATOM 827 CA ARG A 54 6.531 -8.995 -21.151 1.00 0.00 C ATOM 828 C ARG A 54 7.272 -7.743 -21.566 1.00 0.00 C ATOM 829 O ARG A 54 7.906 -7.680 -22.608 1.00 0.00 O ATOM 830 CB ARG A 54 5.027 -8.788 -21.287 1.00 0.00 C ATOM 831 CG ARG A 54 4.291 -9.920 -20.571 1.00 0.00 C ATOM 832 CD ARG A 54 2.788 -9.664 -20.653 1.00 0.00 C ATOM 833 NE ARG A 54 2.460 -9.005 -21.918 1.00 0.00 N ATOM 834 CZ ARG A 54 2.286 -9.704 -23.042 1.00 0.00 C ATOM 835 NH1 ARG A 54 2.373 -11.005 -23.015 1.00 0.00 N ATOM 836 NH2 ARG A 54 2.049 -9.083 -24.165 1.00 0.00 N ATOM 0 H ARG A 54 6.315 -8.795 -19.073 1.00 0.00 H new ATOM 0 HA ARG A 54 6.816 -9.828 -21.793 1.00 0.00 H new ATOM 0 HB2 ARG A 54 4.741 -7.827 -20.860 1.00 0.00 H new ATOM 0 HB3 ARG A 54 4.746 -8.766 -22.340 1.00 0.00 H new ATOM 0 HG2 ARG A 54 4.536 -10.878 -21.030 1.00 0.00 H new ATOM 0 HG3 ARG A 54 4.607 -9.976 -19.529 1.00 0.00 H new ATOM 0 HD2 ARG A 54 2.246 -10.606 -20.573 1.00 0.00 H new ATOM 0 HD3 ARG A 54 2.471 -9.042 -19.816 1.00 0.00 H new ATOM 0 HE ARG A 54 2.362 -7.990 -21.941 1.00 0.00 H new ATOM 0 HH11 ARG A 54 2.573 -11.485 -22.137 1.00 0.00 H new ATOM 0 HH12 ARG A 54 2.241 -11.543 -23.872 1.00 0.00 H new ATOM 0 HH21 ARG A 54 1.997 -8.064 -24.183 1.00 0.00 H new ATOM 0 HH22 ARG A 54 1.916 -9.616 -25.024 1.00 0.00 H new ATOM 850 N PHE A 55 7.192 -6.760 -20.693 1.00 0.00 N ATOM 851 CA PHE A 55 7.847 -5.483 -20.864 1.00 0.00 C ATOM 852 C PHE A 55 9.350 -5.675 -20.966 1.00 0.00 C ATOM 853 O PHE A 55 10.053 -4.872 -21.569 1.00 0.00 O ATOM 854 CB PHE A 55 7.498 -4.616 -19.667 1.00 0.00 C ATOM 855 CG PHE A 55 8.658 -3.770 -19.250 1.00 0.00 C ATOM 856 CD1 PHE A 55 8.986 -2.648 -19.988 1.00 0.00 C ATOM 857 CD2 PHE A 55 9.385 -4.104 -18.118 1.00 0.00 C ATOM 858 CE1 PHE A 55 10.060 -1.847 -19.587 1.00 0.00 C ATOM 859 CE2 PHE A 55 10.452 -3.319 -17.710 1.00 0.00 C ATOM 860 CZ PHE A 55 10.795 -2.181 -18.445 1.00 0.00 C ATOM 0 H PHE A 55 6.658 -6.830 -19.827 1.00 0.00 H new ATOM 0 HA PHE A 55 7.511 -5.002 -21.783 1.00 0.00 H new ATOM 0 HB2 PHE A 55 6.650 -3.977 -19.913 1.00 0.00 H new ATOM 0 HB3 PHE A 55 7.189 -5.249 -18.835 1.00 0.00 H new ATOM 0 HD1 PHE A 55 8.416 -2.392 -20.869 1.00 0.00 H new ATOM 0 HD2 PHE A 55 9.118 -4.983 -17.550 1.00 0.00 H new ATOM 0 HE1 PHE A 55 10.322 -0.970 -20.160 1.00 0.00 H new ATOM 0 HE2 PHE A 55 11.016 -3.586 -16.828 1.00 0.00 H new ATOM 0 HZ PHE A 55 11.623 -1.563 -18.133 1.00 0.00 H new