USER MOD reduce.3.24.130724 H: found=0, std=0, add=382, rem=0, adj=10 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 159:sc= 1.78 USER MOD Set 1.2: A 23 GLN : amide:sc= -0.161 K(o=1.6,f=-2.2!) USER MOD Single : A 3 MET CE :methyl 176:sc= -0.819 (180deg=-0.85) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.672 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 :FLIP amide:sc= -0.114 F(o=-3.3!,f=-0.11) USER MOD Single : A 20 MET CE :methyl 166:sc= -14.3! (180deg=-14.7!) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 4:sc= 0.353 USER MOD Single : A 35 SER OG : rot 22:sc= -0.0473 USER MOD Single : A 43 SER OG : rot 85:sc= 1.34 USER MOD Single : A 44 GLN : amide:sc= -3.4 K(o=-3.4,f=-12!) USER MOD ----------------------------------------------------------------- ATOM 18 N LEU A 2 2.050 -0.845 -4.302 1.00 0.00 N ATOM 19 CA LEU A 2 2.445 -2.225 -4.531 1.00 0.00 C ATOM 20 C LEU A 2 3.883 -2.342 -4.990 1.00 0.00 C ATOM 21 O LEU A 2 4.412 -1.453 -5.659 1.00 0.00 O ATOM 22 CB LEU A 2 1.563 -2.815 -5.612 1.00 0.00 C ATOM 23 CG LEU A 2 1.292 -4.269 -5.303 1.00 0.00 C ATOM 24 CD1 LEU A 2 -0.115 -4.388 -4.737 1.00 0.00 C ATOM 25 CD2 LEU A 2 1.434 -5.059 -6.600 1.00 0.00 C ATOM 0 HA LEU A 2 2.340 -2.756 -3.585 1.00 0.00 H new ATOM 0 HB2 LEU A 2 0.625 -2.264 -5.672 1.00 0.00 H new ATOM 0 HB3 LEU A 2 2.049 -2.723 -6.583 1.00 0.00 H new ATOM 0 HG LEU A 2 1.994 -4.663 -4.568 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -0.328 -5.432 -4.508 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -0.192 -3.794 -3.827 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -0.834 -4.023 -5.470 1.00 0.00 H new ATOM 0 HD21 LEU A 2 1.243 -6.114 -6.406 1.00 0.00 H new ATOM 0 HD22 LEU A 2 0.716 -4.689 -7.332 1.00 0.00 H new ATOM 0 HD23 LEU A 2 2.445 -4.939 -6.990 1.00 0.00 H new ATOM 37 N MET A 3 4.488 -3.476 -4.671 1.00 0.00 N ATOM 38 CA MET A 3 5.848 -3.753 -5.092 1.00 0.00 C ATOM 39 C MET A 3 5.783 -4.648 -6.325 1.00 0.00 C ATOM 40 O MET A 3 5.293 -5.774 -6.256 1.00 0.00 O ATOM 41 CB MET A 3 6.630 -4.448 -3.974 1.00 0.00 C ATOM 42 CG MET A 3 8.098 -4.013 -4.011 1.00 0.00 C ATOM 43 SD MET A 3 9.098 -5.344 -4.718 1.00 0.00 S ATOM 44 CE MET A 3 10.060 -4.330 -5.868 1.00 0.00 C ATOM 0 H MET A 3 4.056 -4.219 -4.121 1.00 0.00 H new ATOM 0 HA MET A 3 6.363 -2.821 -5.324 1.00 0.00 H new ATOM 0 HB2 MET A 3 6.194 -4.201 -3.006 1.00 0.00 H new ATOM 0 HB3 MET A 3 6.560 -5.530 -4.089 1.00 0.00 H new ATOM 0 HG2 MET A 3 8.206 -3.106 -4.606 1.00 0.00 H new ATOM 0 HG3 MET A 3 8.445 -3.777 -3.005 1.00 0.00 H new ATOM 0 HE1 MET A 3 10.803 -4.952 -6.367 1.00 0.00 H new ATOM 0 HE2 MET A 3 9.394 -3.892 -6.612 1.00 0.00 H new ATOM 0 HE3 MET A 3 10.563 -3.534 -5.318 1.00 0.00 H new ATOM 54 N ILE A 4 6.230 -4.135 -7.463 1.00 0.00 N ATOM 55 CA ILE A 4 6.155 -4.902 -8.701 1.00 0.00 C ATOM 56 C ILE A 4 7.463 -5.585 -9.049 1.00 0.00 C ATOM 57 O ILE A 4 7.516 -6.806 -9.183 1.00 0.00 O ATOM 58 CB ILE A 4 5.762 -3.975 -9.862 1.00 0.00 C ATOM 59 CG1 ILE A 4 4.293 -3.567 -9.717 1.00 0.00 C ATOM 60 CG2 ILE A 4 5.965 -4.684 -11.214 1.00 0.00 C ATOM 61 CD1 ILE A 4 3.377 -4.780 -9.919 1.00 0.00 C ATOM 0 H ILE A 4 6.642 -3.207 -7.556 1.00 0.00 H new ATOM 0 HA ILE A 4 5.404 -5.676 -8.546 1.00 0.00 H new ATOM 0 HB ILE A 4 6.397 -3.090 -9.831 1.00 0.00 H new ATOM 0 HG12 ILE A 4 4.125 -3.137 -8.730 1.00 0.00 H new ATOM 0 HG13 ILE A 4 4.050 -2.795 -10.447 1.00 0.00 H new ATOM 0 HG21 ILE A 4 5.681 -4.012 -12.024 1.00 0.00 H new ATOM 0 HG22 ILE A 4 7.013 -4.963 -11.325 1.00 0.00 H new ATOM 0 HG23 ILE A 4 5.345 -5.580 -11.252 1.00 0.00 H new ATOM 0 HD11 ILE A 4 2.337 -4.472 -9.813 1.00 0.00 H new ATOM 0 HD12 ILE A 4 3.533 -5.192 -10.916 1.00 0.00 H new ATOM 0 HD13 ILE A 4 3.609 -5.539 -9.172 1.00 0.00 H new ATOM 73 N THR A 5 8.493 -4.794 -9.264 1.00 0.00 N ATOM 74 CA THR A 5 9.765 -5.350 -9.677 1.00 0.00 C ATOM 75 C THR A 5 10.896 -4.414 -9.324 1.00 0.00 C ATOM 76 O THR A 5 10.743 -3.483 -8.531 1.00 0.00 O ATOM 77 CB THR A 5 9.744 -5.556 -11.211 1.00 0.00 C ATOM 78 OG1 THR A 5 10.902 -6.285 -11.613 1.00 0.00 O ATOM 79 CG2 THR A 5 9.738 -4.188 -11.903 1.00 0.00 C ATOM 0 H THR A 5 8.477 -3.779 -9.162 1.00 0.00 H new ATOM 0 HA THR A 5 9.921 -6.298 -9.163 1.00 0.00 H new ATOM 0 HB THR A 5 8.851 -6.115 -11.491 1.00 0.00 H new ATOM 0 HG1 THR A 5 10.886 -6.416 -12.584 1.00 0.00 H new ATOM 0 HG21 THR A 5 9.723 -4.327 -12.984 1.00 0.00 H new ATOM 0 HG22 THR A 5 8.854 -3.629 -11.597 1.00 0.00 H new ATOM 0 HG23 THR A 5 10.633 -3.634 -11.621 1.00 0.00 H new ATOM 87 N SER A 6 12.015 -4.652 -9.964 1.00 0.00 N ATOM 88 CA SER A 6 13.187 -3.832 -9.791 1.00 0.00 C ATOM 89 C SER A 6 13.895 -3.749 -11.122 1.00 0.00 C ATOM 90 O SER A 6 13.955 -4.732 -11.867 1.00 0.00 O ATOM 91 CB SER A 6 14.103 -4.403 -8.728 1.00 0.00 C ATOM 92 OG SER A 6 13.945 -5.815 -8.656 1.00 0.00 O ATOM 0 H SER A 6 12.138 -5.422 -10.621 1.00 0.00 H new ATOM 0 HA SER A 6 12.896 -2.836 -9.456 1.00 0.00 H new ATOM 0 HB2 SER A 6 15.139 -4.156 -8.959 1.00 0.00 H new ATOM 0 HB3 SER A 6 13.876 -3.954 -7.761 1.00 0.00 H new ATOM 0 HG SER A 6 14.542 -6.176 -7.968 1.00 0.00 H new ATOM 98 N PHE A 7 14.378 -2.575 -11.441 1.00 0.00 N ATOM 99 CA PHE A 7 15.020 -2.364 -12.714 1.00 0.00 C ATOM 100 C PHE A 7 16.513 -2.168 -12.574 1.00 0.00 C ATOM 101 O PHE A 7 16.981 -1.455 -11.690 1.00 0.00 O ATOM 102 CB PHE A 7 14.375 -1.150 -13.359 1.00 0.00 C ATOM 103 CG PHE A 7 12.977 -1.530 -13.799 1.00 0.00 C ATOM 104 CD1 PHE A 7 12.762 -2.722 -14.500 1.00 0.00 C ATOM 105 CD2 PHE A 7 11.896 -0.700 -13.507 1.00 0.00 C ATOM 106 CE1 PHE A 7 11.475 -3.079 -14.896 1.00 0.00 C ATOM 107 CE2 PHE A 7 10.612 -1.057 -13.916 1.00 0.00 C ATOM 108 CZ PHE A 7 10.400 -2.246 -14.604 1.00 0.00 C ATOM 0 H PHE A 7 14.339 -1.753 -10.839 1.00 0.00 H new ATOM 0 HA PHE A 7 14.888 -3.249 -13.337 1.00 0.00 H new ATOM 0 HB2 PHE A 7 14.338 -0.320 -12.653 1.00 0.00 H new ATOM 0 HB3 PHE A 7 14.964 -0.816 -14.213 1.00 0.00 H new ATOM 0 HD1 PHE A 7 13.596 -3.367 -14.735 1.00 0.00 H new ATOM 0 HD2 PHE A 7 12.053 0.220 -12.964 1.00 0.00 H new ATOM 0 HE1 PHE A 7 11.312 -4.003 -15.430 1.00 0.00 H new ATOM 0 HE2 PHE A 7 9.778 -0.407 -13.697 1.00 0.00 H new ATOM 0 HZ PHE A 7 9.402 -2.523 -14.911 1.00 0.00 H new ATOM 118 N ALA A 8 17.259 -2.806 -13.465 1.00 0.00 N ATOM 119 CA ALA A 8 18.706 -2.691 -13.454 1.00 0.00 C ATOM 120 C ALA A 8 19.093 -1.222 -13.436 1.00 0.00 C ATOM 121 O ALA A 8 20.179 -0.856 -12.985 1.00 0.00 O ATOM 122 CB ALA A 8 19.300 -3.349 -14.699 1.00 0.00 C ATOM 0 H ALA A 8 16.886 -3.406 -14.201 1.00 0.00 H new ATOM 0 HA ALA A 8 19.093 -3.192 -12.567 1.00 0.00 H new ATOM 0 HB1 ALA A 8 20.386 -3.255 -14.677 1.00 0.00 H new ATOM 0 HB2 ALA A 8 19.027 -4.404 -14.718 1.00 0.00 H new ATOM 0 HB3 ALA A 8 18.911 -2.858 -15.591 1.00 0.00 H new ATOM 128 N ASN A 9 18.191 -0.383 -13.937 1.00 0.00 N ATOM 129 CA ASN A 9 18.445 1.044 -13.976 1.00 0.00 C ATOM 130 C ASN A 9 17.205 1.848 -13.614 1.00 0.00 C ATOM 131 O ASN A 9 16.079 1.454 -13.908 1.00 0.00 O ATOM 132 CB ASN A 9 18.923 1.464 -15.363 1.00 0.00 C ATOM 133 CG ASN A 9 20.428 1.274 -15.476 1.00 0.00 C ATOM 134 OD1 ASN A 9 21.192 1.972 -14.817 1.00 0.00 O ATOM 135 ND2 ASN A 9 20.900 0.365 -16.279 1.00 0.00 N ATOM 0 H ASN A 9 17.288 -0.668 -14.317 1.00 0.00 H new ATOM 0 HA ASN A 9 19.220 1.251 -13.238 1.00 0.00 H new ATOM 0 HB2 ASN A 9 18.416 0.873 -16.126 1.00 0.00 H new ATOM 0 HB3 ASN A 9 18.666 2.507 -15.545 1.00 0.00 H new ATOM 0 HD21 ASN A 9 21.908 0.231 -16.362 1.00 0.00 H new ATOM 0 HD22 ASN A 9 20.262 -0.214 -16.825 1.00 0.00 H new ATOM 142 N PRO A 10 17.404 2.986 -13.015 1.00 0.00 N ATOM 143 CA PRO A 10 16.296 3.911 -12.639 1.00 0.00 C ATOM 144 C PRO A 10 15.704 4.533 -13.889 1.00 0.00 C ATOM 145 O PRO A 10 14.489 4.602 -14.049 1.00 0.00 O ATOM 146 CB PRO A 10 16.982 4.961 -11.774 1.00 0.00 C ATOM 147 CG PRO A 10 18.385 4.969 -12.264 1.00 0.00 C ATOM 148 CD PRO A 10 18.710 3.527 -12.626 1.00 0.00 C ATOM 0 HA PRO A 10 15.474 3.420 -12.118 1.00 0.00 H new ATOM 0 HB2 PRO A 10 16.514 5.939 -11.887 1.00 0.00 H new ATOM 0 HB3 PRO A 10 16.930 4.703 -10.716 1.00 0.00 H new ATOM 0 HG2 PRO A 10 18.492 5.622 -13.130 1.00 0.00 H new ATOM 0 HG3 PRO A 10 19.064 5.342 -11.497 1.00 0.00 H new ATOM 0 HD2 PRO A 10 19.431 3.468 -13.441 1.00 0.00 H new ATOM 0 HD3 PRO A 10 19.137 2.985 -11.782 1.00 0.00 H new ATOM 156 N ARG A 11 16.579 4.955 -14.802 1.00 0.00 N ATOM 157 CA ARG A 11 16.110 5.519 -16.059 1.00 0.00 C ATOM 158 C ARG A 11 15.302 4.427 -16.733 1.00 0.00 C ATOM 159 O ARG A 11 14.202 4.657 -17.239 1.00 0.00 O ATOM 160 CB ARG A 11 17.282 5.959 -16.953 1.00 0.00 C ATOM 161 CG ARG A 11 18.582 6.020 -16.148 1.00 0.00 C ATOM 162 CD ARG A 11 19.540 7.002 -16.828 1.00 0.00 C ATOM 163 NE ARG A 11 20.881 6.426 -16.961 1.00 0.00 N ATOM 164 CZ ARG A 11 21.625 6.118 -15.897 1.00 0.00 C ATOM 165 NH1 ARG A 11 21.161 6.314 -14.694 1.00 0.00 N ATOM 166 NH2 ARG A 11 22.822 5.630 -16.058 1.00 0.00 N ATOM 0 H ARG A 11 17.593 4.917 -14.696 1.00 0.00 H new ATOM 0 HA ARG A 11 15.511 6.412 -15.883 1.00 0.00 H new ATOM 0 HB2 ARG A 11 17.395 5.262 -17.783 1.00 0.00 H new ATOM 0 HB3 ARG A 11 17.069 6.937 -17.385 1.00 0.00 H new ATOM 0 HG2 ARG A 11 18.378 6.339 -15.126 1.00 0.00 H new ATOM 0 HG3 ARG A 11 19.036 5.031 -16.089 1.00 0.00 H new ATOM 0 HD2 ARG A 11 19.155 7.267 -17.813 1.00 0.00 H new ATOM 0 HD3 ARG A 11 19.593 7.924 -16.248 1.00 0.00 H new ATOM 0 HE ARG A 11 21.256 6.256 -17.894 1.00 0.00 H new ATOM 0 HH11 ARG A 11 20.227 6.704 -14.565 1.00 0.00 H new ATOM 0 HH12 ARG A 11 21.732 6.078 -13.882 1.00 0.00 H new ATOM 0 HH21 ARG A 11 23.191 5.483 -16.998 1.00 0.00 H new ATOM 0 HH22 ARG A 11 23.390 5.395 -15.244 1.00 0.00 H new ATOM 180 N VAL A 12 15.847 3.215 -16.647 1.00 0.00 N ATOM 181 CA VAL A 12 15.182 2.028 -17.156 1.00 0.00 C ATOM 182 C VAL A 12 13.836 1.959 -16.477 1.00 0.00 C ATOM 183 O VAL A 12 12.789 1.765 -17.100 1.00 0.00 O ATOM 184 CB VAL A 12 16.021 0.795 -16.760 1.00 0.00 C ATOM 185 CG1 VAL A 12 15.135 -0.427 -16.509 1.00 0.00 C ATOM 186 CG2 VAL A 12 17.025 0.467 -17.861 1.00 0.00 C ATOM 0 H VAL A 12 16.757 3.034 -16.224 1.00 0.00 H new ATOM 0 HA VAL A 12 15.070 2.056 -18.240 1.00 0.00 H new ATOM 0 HB VAL A 12 16.548 1.038 -15.837 1.00 0.00 H new ATOM 0 HG11 VAL A 12 15.758 -1.277 -16.232 1.00 0.00 H new ATOM 0 HG12 VAL A 12 14.437 -0.210 -15.701 1.00 0.00 H new ATOM 0 HG13 VAL A 12 14.578 -0.665 -17.415 1.00 0.00 H new ATOM 0 HG21 VAL A 12 17.611 -0.405 -17.571 1.00 0.00 H new ATOM 0 HG22 VAL A 12 16.492 0.254 -18.788 1.00 0.00 H new ATOM 0 HG23 VAL A 12 17.690 1.317 -18.012 1.00 0.00 H new ATOM 196 N ALA A 13 13.907 2.129 -15.171 1.00 0.00 N ATOM 197 CA ALA A 13 12.742 2.100 -14.328 1.00 0.00 C ATOM 198 C ALA A 13 11.755 3.160 -14.750 1.00 0.00 C ATOM 199 O ALA A 13 10.623 2.853 -15.125 1.00 0.00 O ATOM 200 CB ALA A 13 13.177 2.326 -12.878 1.00 0.00 C ATOM 0 H ALA A 13 14.780 2.291 -14.669 1.00 0.00 H new ATOM 0 HA ALA A 13 12.252 1.131 -14.419 1.00 0.00 H new ATOM 0 HB1 ALA A 13 12.302 2.306 -12.228 1.00 0.00 H new ATOM 0 HB2 ALA A 13 13.869 1.539 -12.579 1.00 0.00 H new ATOM 0 HB3 ALA A 13 13.670 3.294 -12.793 1.00 0.00 H new ATOM 206 N GLN A 14 12.179 4.405 -14.695 1.00 0.00 N ATOM 207 CA GLN A 14 11.301 5.478 -15.084 1.00 0.00 C ATOM 208 C GLN A 14 10.784 5.212 -16.495 1.00 0.00 C ATOM 209 O GLN A 14 9.590 5.328 -16.755 1.00 0.00 O ATOM 210 CB GLN A 14 12.036 6.810 -15.005 1.00 0.00 C ATOM 211 CG GLN A 14 12.499 7.045 -13.562 1.00 0.00 C ATOM 212 CD GLN A 14 13.729 7.938 -13.552 1.00 0.00 C ATOM 213 OE1 GLN A 14 14.905 7.396 -13.476 1.00 0.00 O flip ATOM 214 NE2 GLN A 14 13.614 9.164 -13.615 1.00 0.00 N flip ATOM 0 H GLN A 14 13.109 4.692 -14.390 1.00 0.00 H new ATOM 0 HA GLN A 14 10.451 5.529 -14.404 1.00 0.00 H new ATOM 0 HB2 GLN A 14 12.893 6.807 -15.679 1.00 0.00 H new ATOM 0 HB3 GLN A 14 11.381 7.620 -15.326 1.00 0.00 H new ATOM 0 HG2 GLN A 14 11.698 7.508 -12.985 1.00 0.00 H new ATOM 0 HG3 GLN A 14 12.727 6.092 -13.084 1.00 0.00 H new ATOM 0 HE21 GLN A 14 12.688 9.587 -13.675 1.00 0.00 H new ATOM 0 HE22 GLN A 14 14.445 9.755 -13.607 1.00 0.00 H new ATOM 223 N ALA A 15 11.687 4.814 -17.391 1.00 0.00 N ATOM 224 CA ALA A 15 11.299 4.503 -18.768 1.00 0.00 C ATOM 225 C ALA A 15 10.140 3.512 -18.782 1.00 0.00 C ATOM 226 O ALA A 15 9.321 3.506 -19.703 1.00 0.00 O ATOM 227 CB ALA A 15 12.482 3.910 -19.536 1.00 0.00 C ATOM 0 H ALA A 15 12.681 4.700 -17.192 1.00 0.00 H new ATOM 0 HA ALA A 15 10.987 5.429 -19.250 1.00 0.00 H new ATOM 0 HB1 ALA A 15 12.176 3.685 -20.558 1.00 0.00 H new ATOM 0 HB2 ALA A 15 13.302 4.628 -19.553 1.00 0.00 H new ATOM 0 HB3 ALA A 15 12.812 2.994 -19.046 1.00 0.00 H new ATOM 233 N PHE A 16 10.084 2.674 -17.750 1.00 0.00 N ATOM 234 CA PHE A 16 9.027 1.675 -17.635 1.00 0.00 C ATOM 235 C PHE A 16 7.806 2.268 -16.976 1.00 0.00 C ATOM 236 O PHE A 16 6.733 2.326 -17.562 1.00 0.00 O ATOM 237 CB PHE A 16 9.491 0.496 -16.785 1.00 0.00 C ATOM 238 CG PHE A 16 8.353 -0.486 -16.620 1.00 0.00 C ATOM 239 CD1 PHE A 16 7.860 -1.161 -17.735 1.00 0.00 C ATOM 240 CD2 PHE A 16 7.838 -0.772 -15.348 1.00 0.00 C ATOM 241 CE1 PHE A 16 6.862 -2.130 -17.588 1.00 0.00 C ATOM 242 CE2 PHE A 16 6.829 -1.730 -15.200 1.00 0.00 C ATOM 243 CZ PHE A 16 6.349 -2.416 -16.320 1.00 0.00 C ATOM 0 H PHE A 16 10.757 2.667 -16.983 1.00 0.00 H new ATOM 0 HA PHE A 16 8.785 1.339 -18.643 1.00 0.00 H new ATOM 0 HB2 PHE A 16 10.342 0.006 -17.258 1.00 0.00 H new ATOM 0 HB3 PHE A 16 9.827 0.847 -15.809 1.00 0.00 H new ATOM 0 HD1 PHE A 16 8.250 -0.935 -18.716 1.00 0.00 H new ATOM 0 HD2 PHE A 16 8.220 -0.253 -14.482 1.00 0.00 H new ATOM 0 HE1 PHE A 16 6.488 -2.657 -18.454 1.00 0.00 H new ATOM 0 HE2 PHE A 16 6.421 -1.939 -14.222 1.00 0.00 H new ATOM 0 HZ PHE A 16 5.582 -3.167 -16.205 1.00 0.00 H new ATOM 253 N VAL A 17 7.972 2.689 -15.734 1.00 0.00 N ATOM 254 CA VAL A 17 6.865 3.256 -14.995 1.00 0.00 C ATOM 255 C VAL A 17 6.255 4.405 -15.772 1.00 0.00 C ATOM 256 O VAL A 17 5.040 4.517 -15.846 1.00 0.00 O ATOM 257 CB VAL A 17 7.340 3.728 -13.629 1.00 0.00 C ATOM 258 CG1 VAL A 17 8.182 2.623 -12.993 1.00 0.00 C ATOM 259 CG2 VAL A 17 8.179 4.986 -13.790 1.00 0.00 C ATOM 0 H VAL A 17 8.854 2.649 -15.223 1.00 0.00 H new ATOM 0 HA VAL A 17 6.102 2.491 -14.853 1.00 0.00 H new ATOM 0 HB VAL A 17 6.484 3.951 -12.993 1.00 0.00 H new ATOM 0 HG11 VAL A 17 8.529 2.949 -12.012 1.00 0.00 H new ATOM 0 HG12 VAL A 17 7.578 1.723 -12.883 1.00 0.00 H new ATOM 0 HG13 VAL A 17 9.041 2.408 -13.629 1.00 0.00 H new ATOM 0 HG21 VAL A 17 8.519 5.324 -12.811 1.00 0.00 H new ATOM 0 HG22 VAL A 17 9.042 4.770 -14.419 1.00 0.00 H new ATOM 0 HG23 VAL A 17 7.578 5.767 -14.255 1.00 0.00 H new ATOM 269 N ASP A 18 7.089 5.245 -16.379 1.00 0.00 N ATOM 270 CA ASP A 18 6.546 6.337 -17.164 1.00 0.00 C ATOM 271 C ASP A 18 5.781 5.717 -18.321 1.00 0.00 C ATOM 272 O ASP A 18 4.700 6.174 -18.696 1.00 0.00 O ATOM 273 CB ASP A 18 7.647 7.293 -17.658 1.00 0.00 C ATOM 274 CG ASP A 18 7.926 7.097 -19.142 1.00 0.00 C ATOM 275 OD1 ASP A 18 7.078 7.445 -19.939 1.00 0.00 O ATOM 276 OD2 ASP A 18 8.997 6.622 -19.465 1.00 0.00 O ATOM 0 H ASP A 18 8.107 5.192 -16.343 1.00 0.00 H new ATOM 0 HA ASP A 18 5.883 6.948 -16.552 1.00 0.00 H new ATOM 0 HB2 ASP A 18 7.345 8.324 -17.476 1.00 0.00 H new ATOM 0 HB3 ASP A 18 8.561 7.124 -17.089 1.00 0.00 H new ATOM 281 N TYR A 19 6.332 4.620 -18.837 1.00 0.00 N ATOM 282 CA TYR A 19 5.675 3.883 -19.898 1.00 0.00 C ATOM 283 C TYR A 19 4.369 3.341 -19.325 1.00 0.00 C ATOM 284 O TYR A 19 3.280 3.633 -19.816 1.00 0.00 O ATOM 285 CB TYR A 19 6.557 2.719 -20.384 1.00 0.00 C ATOM 286 CG TYR A 19 5.667 1.536 -20.651 1.00 0.00 C ATOM 287 CD1 TYR A 19 4.764 1.596 -21.708 1.00 0.00 C ATOM 288 CD2 TYR A 19 5.713 0.410 -19.824 1.00 0.00 C ATOM 289 CE1 TYR A 19 3.901 0.534 -21.952 1.00 0.00 C ATOM 290 CE2 TYR A 19 4.851 -0.663 -20.070 1.00 0.00 C ATOM 291 CZ TYR A 19 3.939 -0.600 -21.138 1.00 0.00 C ATOM 292 OH TYR A 19 3.076 -1.645 -21.388 1.00 0.00 O ATOM 0 H TYR A 19 7.225 4.230 -18.536 1.00 0.00 H new ATOM 0 HA TYR A 19 5.491 4.534 -20.753 1.00 0.00 H new ATOM 0 HB2 TYR A 19 7.095 3.002 -21.289 1.00 0.00 H new ATOM 0 HB3 TYR A 19 7.306 2.470 -19.632 1.00 0.00 H new ATOM 0 HD1 TYR A 19 4.734 2.471 -22.341 1.00 0.00 H new ATOM 0 HD2 TYR A 19 6.410 0.369 -19.000 1.00 0.00 H new ATOM 0 HE1 TYR A 19 3.200 0.586 -22.772 1.00 0.00 H new ATOM 0 HE2 TYR A 19 4.886 -1.540 -19.440 1.00 0.00 H new ATOM 0 HH TYR A 19 3.426 -2.463 -20.978 1.00 0.00 H new ATOM 302 N MET A 20 4.497 2.572 -18.251 1.00 0.00 N ATOM 303 CA MET A 20 3.339 2.021 -17.573 1.00 0.00 C ATOM 304 C MET A 20 2.379 3.162 -17.292 1.00 0.00 C ATOM 305 O MET A 20 1.176 3.068 -17.530 1.00 0.00 O ATOM 306 CB MET A 20 3.767 1.358 -16.265 1.00 0.00 C ATOM 307 CG MET A 20 4.669 0.163 -16.573 1.00 0.00 C ATOM 308 SD MET A 20 4.094 -1.279 -15.650 1.00 0.00 S ATOM 309 CE MET A 20 2.457 -1.375 -16.377 1.00 0.00 C ATOM 0 H MET A 20 5.392 2.318 -17.834 1.00 0.00 H new ATOM 0 HA MET A 20 2.857 1.266 -18.194 1.00 0.00 H new ATOM 0 HB2 MET A 20 4.296 2.075 -15.637 1.00 0.00 H new ATOM 0 HB3 MET A 20 2.890 1.031 -15.706 1.00 0.00 H new ATOM 0 HG2 MET A 20 4.658 -0.048 -17.642 1.00 0.00 H new ATOM 0 HG3 MET A 20 5.700 0.393 -16.304 1.00 0.00 H new ATOM 0 HE1 MET A 20 2.009 -2.339 -16.138 1.00 0.00 H new ATOM 0 HE2 MET A 20 1.834 -0.576 -15.977 1.00 0.00 H new ATOM 0 HE3 MET A 20 2.533 -1.269 -17.459 1.00 0.00 H new ATOM 319 N ALA A 21 2.944 4.257 -16.812 1.00 0.00 N ATOM 320 CA ALA A 21 2.176 5.447 -16.523 1.00 0.00 C ATOM 321 C ALA A 21 1.490 5.912 -17.797 1.00 0.00 C ATOM 322 O ALA A 21 0.373 6.428 -17.759 1.00 0.00 O ATOM 323 CB ALA A 21 3.107 6.527 -15.986 1.00 0.00 C ATOM 0 H ALA A 21 3.941 4.342 -16.614 1.00 0.00 H new ATOM 0 HA ALA A 21 1.417 5.237 -15.770 1.00 0.00 H new ATOM 0 HB1 ALA A 21 2.532 7.427 -15.767 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.588 6.172 -15.074 1.00 0.00 H new ATOM 0 HB3 ALA A 21 3.868 6.756 -16.732 1.00 0.00 H new ATOM 329 N THR A 22 2.144 5.681 -18.930 1.00 0.00 N ATOM 330 CA THR A 22 1.575 6.026 -20.208 1.00 0.00 C ATOM 331 C THR A 22 0.379 5.105 -20.414 1.00 0.00 C ATOM 332 O THR A 22 -0.673 5.509 -20.917 1.00 0.00 O ATOM 333 CB THR A 22 2.651 5.847 -21.291 1.00 0.00 C ATOM 334 OG1 THR A 22 2.831 7.073 -21.998 1.00 0.00 O ATOM 335 CG2 THR A 22 2.262 4.737 -22.266 1.00 0.00 C ATOM 0 H THR A 22 3.070 5.255 -18.979 1.00 0.00 H new ATOM 0 HA THR A 22 1.241 7.062 -20.259 1.00 0.00 H new ATOM 0 HB THR A 22 3.586 5.566 -20.807 1.00 0.00 H new ATOM 0 HG1 THR A 22 3.519 6.956 -22.686 1.00 0.00 H new ATOM 0 HG21 THR A 22 3.039 4.629 -23.023 1.00 0.00 H new ATOM 0 HG22 THR A 22 2.151 3.798 -21.723 1.00 0.00 H new ATOM 0 HG23 THR A 22 1.318 4.991 -22.748 1.00 0.00 H new ATOM 343 N GLN A 23 0.538 3.869 -19.939 1.00 0.00 N ATOM 344 CA GLN A 23 -0.537 2.892 -19.990 1.00 0.00 C ATOM 345 C GLN A 23 -1.556 3.261 -18.924 1.00 0.00 C ATOM 346 O GLN A 23 -2.523 2.536 -18.680 1.00 0.00 O ATOM 347 CB GLN A 23 -0.005 1.493 -19.695 1.00 0.00 C ATOM 348 CG GLN A 23 1.051 1.087 -20.730 1.00 0.00 C ATOM 349 CD GLN A 23 0.406 0.325 -21.877 1.00 0.00 C ATOM 350 OE1 GLN A 23 -0.671 0.699 -22.348 1.00 0.00 O ATOM 351 NE2 GLN A 23 0.991 -0.734 -22.348 1.00 0.00 N ATOM 0 H GLN A 23 1.401 3.526 -19.517 1.00 0.00 H new ATOM 0 HA GLN A 23 -0.984 2.894 -20.984 1.00 0.00 H new ATOM 0 HB2 GLN A 23 0.429 1.467 -18.695 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -0.826 0.776 -19.705 1.00 0.00 H new ATOM 0 HG2 GLN A 23 1.554 1.975 -21.113 1.00 0.00 H new ATOM 0 HG3 GLN A 23 1.813 0.468 -20.257 1.00 0.00 H new ATOM 0 HE21 GLN A 23 1.882 -1.041 -21.957 1.00 0.00 H new ATOM 0 HE22 GLN A 23 0.560 -1.259 -23.109 1.00 0.00 H new ATOM 360 N GLY A 24 -1.295 4.382 -18.260 1.00 0.00 N ATOM 361 CA GLY A 24 -2.144 4.851 -17.183 1.00 0.00 C ATOM 362 C GLY A 24 -1.840 4.055 -15.934 1.00 0.00 C ATOM 363 O GLY A 24 -2.531 4.153 -14.923 1.00 0.00 O ATOM 0 H GLY A 24 -0.494 4.983 -18.455 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -1.973 5.912 -17.004 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -3.194 4.739 -17.455 1.00 0.00 H new ATOM 367 N VAL A 25 -0.785 3.269 -16.030 1.00 0.00 N ATOM 368 CA VAL A 25 -0.331 2.432 -14.940 1.00 0.00 C ATOM 369 C VAL A 25 0.775 3.137 -14.198 1.00 0.00 C ATOM 370 O VAL A 25 1.895 3.278 -14.683 1.00 0.00 O ATOM 371 CB VAL A 25 0.162 1.119 -15.518 1.00 0.00 C ATOM 372 CG1 VAL A 25 0.329 0.125 -14.395 1.00 0.00 C ATOM 373 CG2 VAL A 25 -0.853 0.584 -16.538 1.00 0.00 C ATOM 0 H VAL A 25 -0.216 3.194 -16.873 1.00 0.00 H new ATOM 0 HA VAL A 25 -1.143 2.235 -14.240 1.00 0.00 H new ATOM 0 HB VAL A 25 1.117 1.273 -16.021 1.00 0.00 H new ATOM 0 HG11 VAL A 25 0.683 -0.824 -14.798 1.00 0.00 H new ATOM 0 HG12 VAL A 25 1.054 0.507 -13.676 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -0.629 -0.027 -13.898 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -0.493 -0.359 -16.949 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -1.812 0.423 -16.046 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -0.975 1.308 -17.344 1.00 0.00 H new ATOM 383 N ILE A 26 0.430 3.621 -13.035 1.00 0.00 N ATOM 384 CA ILE A 26 1.367 4.372 -12.248 1.00 0.00 C ATOM 385 C ILE A 26 2.328 3.514 -11.455 1.00 0.00 C ATOM 386 O ILE A 26 1.979 2.975 -10.401 1.00 0.00 O ATOM 387 CB ILE A 26 0.618 5.266 -11.279 1.00 0.00 C ATOM 388 CG1 ILE A 26 -0.614 5.863 -11.968 1.00 0.00 C ATOM 389 CG2 ILE A 26 1.562 6.373 -10.845 1.00 0.00 C ATOM 390 CD1 ILE A 26 -1.816 4.930 -11.773 1.00 0.00 C ATOM 0 H ILE A 26 -0.492 3.508 -12.613 1.00 0.00 H new ATOM 0 HA ILE A 26 1.958 4.950 -12.958 1.00 0.00 H new ATOM 0 HB ILE A 26 0.282 4.695 -10.413 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -0.834 6.847 -11.554 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -0.417 6.002 -13.031 1.00 0.00 H new ATOM 0 HG21 ILE A 26 1.050 7.034 -10.146 1.00 0.00 H new ATOM 0 HG22 ILE A 26 2.435 5.937 -10.360 1.00 0.00 H new ATOM 0 HG23 ILE A 26 1.879 6.944 -11.718 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -2.691 5.356 -12.264 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -1.595 3.956 -12.208 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -2.018 4.814 -10.708 1.00 0.00 H new ATOM 402 N LEU A 27 3.566 3.486 -11.910 1.00 0.00 N ATOM 403 CA LEU A 27 4.609 2.807 -11.178 1.00 0.00 C ATOM 404 C LEU A 27 5.448 3.893 -10.553 1.00 0.00 C ATOM 405 O LEU A 27 5.039 5.051 -10.546 1.00 0.00 O ATOM 406 CB LEU A 27 5.497 1.952 -12.067 1.00 0.00 C ATOM 407 CG LEU A 27 4.972 0.536 -12.100 1.00 0.00 C ATOM 408 CD1 LEU A 27 4.397 0.288 -13.482 1.00 0.00 C ATOM 409 CD2 LEU A 27 6.128 -0.431 -11.831 1.00 0.00 C ATOM 0 H LEU A 27 3.870 3.924 -12.779 1.00 0.00 H new ATOM 0 HA LEU A 27 4.159 2.132 -10.450 1.00 0.00 H new ATOM 0 HB2 LEU A 27 5.523 2.364 -13.076 1.00 0.00 H new ATOM 0 HB3 LEU A 27 6.521 1.962 -11.692 1.00 0.00 H new ATOM 0 HG LEU A 27 4.203 0.385 -11.342 1.00 0.00 H new ATOM 0 HD11 LEU A 27 4.009 -0.729 -13.537 1.00 0.00 H new ATOM 0 HD12 LEU A 27 3.590 0.995 -13.673 1.00 0.00 H new ATOM 0 HD13 LEU A 27 5.179 0.419 -14.230 1.00 0.00 H new ATOM 0 HD21 LEU A 27 5.758 -1.456 -11.853 1.00 0.00 H new ATOM 0 HD22 LEU A 27 6.893 -0.305 -12.597 1.00 0.00 H new ATOM 0 HD23 LEU A 27 6.557 -0.221 -10.851 1.00 0.00 H new ATOM 421 N THR A 28 6.624 3.544 -10.091 1.00 0.00 N ATOM 422 CA THR A 28 7.535 4.512 -9.512 1.00 0.00 C ATOM 423 C THR A 28 8.788 3.778 -9.077 1.00 0.00 C ATOM 424 O THR A 28 8.756 2.562 -8.857 1.00 0.00 O ATOM 425 CB THR A 28 6.907 5.242 -8.310 1.00 0.00 C ATOM 426 OG1 THR A 28 5.879 6.121 -8.749 1.00 0.00 O ATOM 427 CG2 THR A 28 7.970 6.069 -7.587 1.00 0.00 C ATOM 0 H THR A 28 6.979 2.588 -10.104 1.00 0.00 H new ATOM 0 HA THR A 28 7.769 5.270 -10.259 1.00 0.00 H new ATOM 0 HB THR A 28 6.491 4.493 -7.636 1.00 0.00 H new ATOM 0 HG1 THR A 28 5.751 6.018 -9.715 1.00 0.00 H new ATOM 0 HG21 THR A 28 7.517 6.582 -6.738 1.00 0.00 H new ATOM 0 HG22 THR A 28 8.764 5.411 -7.232 1.00 0.00 H new ATOM 0 HG23 THR A 28 8.388 6.804 -8.274 1.00 0.00 H new ATOM 435 N ILE A 29 9.887 4.497 -8.963 1.00 0.00 N ATOM 436 CA ILE A 29 11.135 3.880 -8.563 1.00 0.00 C ATOM 437 C ILE A 29 11.393 4.098 -7.084 1.00 0.00 C ATOM 438 O ILE A 29 11.343 5.227 -6.595 1.00 0.00 O ATOM 439 CB ILE A 29 12.307 4.459 -9.372 1.00 0.00 C ATOM 440 CG1 ILE A 29 11.789 5.125 -10.655 1.00 0.00 C ATOM 441 CG2 ILE A 29 13.269 3.330 -9.751 1.00 0.00 C ATOM 442 CD1 ILE A 29 11.097 4.081 -11.533 1.00 0.00 C ATOM 0 H ILE A 29 9.941 5.500 -9.140 1.00 0.00 H new ATOM 0 HA ILE A 29 11.055 2.811 -8.758 1.00 0.00 H new ATOM 0 HB ILE A 29 12.822 5.202 -8.764 1.00 0.00 H new ATOM 0 HG12 ILE A 29 11.092 5.925 -10.405 1.00 0.00 H new ATOM 0 HG13 ILE A 29 12.616 5.582 -11.199 1.00 0.00 H new ATOM 0 HG21 ILE A 29 14.101 3.738 -10.325 1.00 0.00 H new ATOM 0 HG22 ILE A 29 13.650 2.857 -8.846 1.00 0.00 H new ATOM 0 HG23 ILE A 29 12.742 2.590 -10.353 1.00 0.00 H new ATOM 0 HD11 ILE A 29 10.730 4.556 -12.443 1.00 0.00 H new ATOM 0 HD12 ILE A 29 11.807 3.297 -11.794 1.00 0.00 H new ATOM 0 HD13 ILE A 29 10.259 3.645 -10.988 1.00 0.00 H new ATOM 536 N SER A 35 16.793 -0.234 -8.585 1.00 0.00 N ATOM 537 CA SER A 35 15.621 0.515 -9.024 1.00 0.00 C ATOM 538 C SER A 35 14.353 -0.280 -8.778 1.00 0.00 C ATOM 539 O SER A 35 13.710 -0.745 -9.724 1.00 0.00 O ATOM 540 CB SER A 35 15.752 0.850 -10.506 1.00 0.00 C ATOM 541 OG SER A 35 17.102 1.225 -10.780 1.00 0.00 O ATOM 0 HA SER A 35 15.561 1.439 -8.449 1.00 0.00 H new ATOM 0 HB2 SER A 35 15.470 -0.010 -11.113 1.00 0.00 H new ATOM 0 HB3 SER A 35 15.075 1.662 -10.770 1.00 0.00 H new ATOM 0 HG SER A 35 17.689 0.865 -10.083 1.00 0.00 H new ATOM 547 N ASP A 36 13.980 -0.412 -7.509 1.00 0.00 N ATOM 548 CA ASP A 36 12.758 -1.122 -7.178 1.00 0.00 C ATOM 549 C ASP A 36 11.616 -0.368 -7.798 1.00 0.00 C ATOM 550 O ASP A 36 11.494 0.849 -7.622 1.00 0.00 O ATOM 551 CB ASP A 36 12.535 -1.196 -5.675 1.00 0.00 C ATOM 552 CG ASP A 36 13.414 -2.265 -5.053 1.00 0.00 C ATOM 553 OD1 ASP A 36 14.621 -2.131 -5.124 1.00 0.00 O ATOM 554 OD2 ASP A 36 12.870 -3.201 -4.500 1.00 0.00 O ATOM 0 H ASP A 36 14.497 -0.044 -6.710 1.00 0.00 H new ATOM 0 HA ASP A 36 12.828 -2.143 -7.554 1.00 0.00 H new ATOM 0 HB2 ASP A 36 12.754 -0.229 -5.222 1.00 0.00 H new ATOM 0 HB3 ASP A 36 11.487 -1.414 -5.468 1.00 0.00 H new ATOM 559 N VAL A 37 10.800 -1.072 -8.530 1.00 0.00 N ATOM 560 CA VAL A 37 9.690 -0.449 -9.193 1.00 0.00 C ATOM 561 C VAL A 37 8.396 -0.829 -8.510 1.00 0.00 C ATOM 562 O VAL A 37 8.001 -1.999 -8.484 1.00 0.00 O ATOM 563 CB VAL A 37 9.676 -0.858 -10.661 1.00 0.00 C ATOM 564 CG1 VAL A 37 9.480 0.389 -11.525 1.00 0.00 C ATOM 565 CG2 VAL A 37 11.014 -1.524 -11.018 1.00 0.00 C ATOM 0 H VAL A 37 10.882 -2.077 -8.683 1.00 0.00 H new ATOM 0 HA VAL A 37 9.794 0.635 -9.137 1.00 0.00 H new ATOM 0 HB VAL A 37 8.863 -1.561 -10.841 1.00 0.00 H new ATOM 0 HG11 VAL A 37 9.469 0.105 -12.577 1.00 0.00 H new ATOM 0 HG12 VAL A 37 8.534 0.865 -11.268 1.00 0.00 H new ATOM 0 HG13 VAL A 37 10.298 1.087 -11.347 1.00 0.00 H new ATOM 0 HG21 VAL A 37 11.006 -1.817 -12.068 1.00 0.00 H new ATOM 0 HG22 VAL A 37 11.828 -0.821 -10.844 1.00 0.00 H new ATOM 0 HG23 VAL A 37 11.158 -2.407 -10.396 1.00 0.00 H new ATOM 575 N TRP A 38 7.761 0.170 -7.937 1.00 0.00 N ATOM 576 CA TRP A 38 6.524 -0.033 -7.219 1.00 0.00 C ATOM 577 C TRP A 38 5.332 0.363 -8.071 1.00 0.00 C ATOM 578 O TRP A 38 5.447 1.225 -8.942 1.00 0.00 O ATOM 579 CB TRP A 38 6.558 0.812 -5.950 1.00 0.00 C ATOM 580 CG TRP A 38 7.411 0.149 -4.938 1.00 0.00 C ATOM 581 CD1 TRP A 38 8.711 -0.189 -5.083 1.00 0.00 C ATOM 582 CD2 TRP A 38 7.030 -0.242 -3.613 1.00 0.00 C ATOM 583 NE1 TRP A 38 9.142 -0.786 -3.911 1.00 0.00 N ATOM 584 CE2 TRP A 38 8.136 -0.829 -2.968 1.00 0.00 C ATOM 585 CE3 TRP A 38 5.833 -0.130 -2.921 1.00 0.00 C ATOM 586 CZ2 TRP A 38 8.044 -1.304 -1.665 1.00 0.00 C ATOM 587 CZ3 TRP A 38 5.725 -0.594 -1.622 1.00 0.00 C ATOM 588 CH2 TRP A 38 6.830 -1.179 -0.981 1.00 0.00 C ATOM 0 H TRP A 38 8.085 1.137 -7.955 1.00 0.00 H new ATOM 0 HA TRP A 38 6.421 -1.089 -6.969 1.00 0.00 H new ATOM 0 HB2 TRP A 38 6.945 1.806 -6.173 1.00 0.00 H new ATOM 0 HB3 TRP A 38 5.548 0.943 -5.561 1.00 0.00 H new ATOM 0 HD1 TRP A 38 9.312 -0.022 -5.964 1.00 0.00 H new ATOM 0 HE1 TRP A 38 10.084 -1.148 -3.763 1.00 0.00 H new ATOM 0 HE3 TRP A 38 4.978 0.323 -3.400 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 8.897 -1.763 -1.188 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 4.785 -0.506 -1.097 1.00 0.00 H new ATOM 0 HH2 TRP A 38 6.743 -1.531 0.036 1.00 0.00 H new ATOM 599 N LEU A 39 4.184 -0.247 -7.801 1.00 0.00 N ATOM 600 CA LEU A 39 2.974 0.081 -8.539 1.00 0.00 C ATOM 601 C LEU A 39 2.047 0.885 -7.652 1.00 0.00 C ATOM 602 O LEU A 39 1.868 0.579 -6.469 1.00 0.00 O ATOM 603 CB LEU A 39 2.246 -1.177 -9.017 1.00 0.00 C ATOM 604 CG LEU A 39 0.918 -0.786 -9.664 1.00 0.00 C ATOM 605 CD1 LEU A 39 1.173 0.003 -10.949 1.00 0.00 C ATOM 606 CD2 LEU A 39 0.158 -2.055 -9.997 1.00 0.00 C ATOM 0 H LEU A 39 4.067 -0.963 -7.084 1.00 0.00 H new ATOM 0 HA LEU A 39 3.262 0.661 -9.416 1.00 0.00 H new ATOM 0 HB2 LEU A 39 2.865 -1.718 -9.732 1.00 0.00 H new ATOM 0 HB3 LEU A 39 2.069 -1.848 -8.177 1.00 0.00 H new ATOM 0 HG LEU A 39 0.342 -0.164 -8.978 1.00 0.00 H new ATOM 0 HD11 LEU A 39 0.221 0.277 -11.403 1.00 0.00 H new ATOM 0 HD12 LEU A 39 1.737 0.906 -10.716 1.00 0.00 H new ATOM 0 HD13 LEU A 39 1.743 -0.611 -11.646 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -0.794 -1.798 -10.460 1.00 0.00 H new ATOM 0 HD22 LEU A 39 0.746 -2.660 -10.687 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -0.024 -2.620 -9.083 1.00 0.00 H new ATOM 618 N ALA A 40 1.455 1.899 -8.240 1.00 0.00 N ATOM 619 CA ALA A 40 0.528 2.754 -7.529 1.00 0.00 C ATOM 620 C ALA A 40 -0.875 2.399 -7.970 1.00 0.00 C ATOM 621 O ALA A 40 -1.835 2.477 -7.203 1.00 0.00 O ATOM 622 CB ALA A 40 0.833 4.211 -7.840 1.00 0.00 C ATOM 0 H ALA A 40 1.600 2.155 -9.217 1.00 0.00 H new ATOM 0 HA ALA A 40 0.622 2.609 -6.453 1.00 0.00 H new ATOM 0 HB1 ALA A 40 0.133 4.852 -7.303 1.00 0.00 H new ATOM 0 HB2 ALA A 40 1.851 4.444 -7.528 1.00 0.00 H new ATOM 0 HB3 ALA A 40 0.733 4.383 -8.912 1.00 0.00 H new ATOM 628 N ASP A 41 -0.967 1.964 -9.215 1.00 0.00 N ATOM 629 CA ASP A 41 -2.233 1.536 -9.775 1.00 0.00 C ATOM 630 C ASP A 41 -2.410 0.063 -9.480 1.00 0.00 C ATOM 631 O ASP A 41 -2.577 -0.722 -10.388 1.00 0.00 O ATOM 632 CB ASP A 41 -2.248 1.733 -11.297 1.00 0.00 C ATOM 633 CG ASP A 41 -3.682 1.951 -11.772 1.00 0.00 C ATOM 634 OD1 ASP A 41 -4.573 1.311 -11.238 1.00 0.00 O ATOM 635 OD2 ASP A 41 -3.875 2.757 -12.661 1.00 0.00 O ATOM 0 H ASP A 41 -0.177 1.899 -9.857 1.00 0.00 H new ATOM 0 HA ASP A 41 -3.036 2.127 -9.334 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -1.630 2.589 -11.569 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -1.819 0.861 -11.791 1.00 0.00 H new ATOM 640 N GLU A 42 -2.328 -0.313 -8.214 1.00 0.00 N ATOM 641 CA GLU A 42 -2.436 -1.716 -7.823 1.00 0.00 C ATOM 642 C GLU A 42 -3.421 -2.492 -8.682 1.00 0.00 C ATOM 643 O GLU A 42 -3.227 -3.684 -8.920 1.00 0.00 O ATOM 644 CB GLU A 42 -2.779 -1.798 -6.349 1.00 0.00 C ATOM 645 CG GLU A 42 -1.512 -1.409 -5.578 1.00 0.00 C ATOM 646 CD GLU A 42 -1.788 -0.258 -4.621 1.00 0.00 C ATOM 647 OE1 GLU A 42 -2.024 0.835 -5.092 1.00 0.00 O ATOM 648 OE2 GLU A 42 -1.748 -0.477 -3.426 1.00 0.00 O ATOM 0 H GLU A 42 -2.187 0.332 -7.436 1.00 0.00 H new ATOM 0 HA GLU A 42 -1.471 -2.194 -7.991 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -3.602 -1.126 -6.105 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -3.100 -2.805 -6.082 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -1.143 -2.270 -5.020 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -0.728 -1.123 -6.280 1.00 0.00 H new ATOM 655 N SER A 43 -4.429 -1.824 -9.202 1.00 0.00 N ATOM 656 CA SER A 43 -5.363 -2.488 -10.093 1.00 0.00 C ATOM 657 C SER A 43 -4.564 -3.095 -11.240 1.00 0.00 C ATOM 658 O SER A 43 -4.916 -4.118 -11.827 1.00 0.00 O ATOM 659 CB SER A 43 -6.315 -1.459 -10.667 1.00 0.00 C ATOM 660 OG SER A 43 -6.126 -0.216 -9.992 1.00 0.00 O ATOM 0 H SER A 43 -4.623 -0.838 -9.029 1.00 0.00 H new ATOM 0 HA SER A 43 -5.922 -3.254 -9.556 1.00 0.00 H new ATOM 0 HB2 SER A 43 -6.136 -1.337 -11.735 1.00 0.00 H new ATOM 0 HB3 SER A 43 -7.345 -1.796 -10.552 1.00 0.00 H new ATOM 0 HG SER A 43 -5.387 0.274 -10.410 1.00 0.00 H new ATOM 666 N GLN A 44 -3.484 -2.398 -11.534 1.00 0.00 N ATOM 667 CA GLN A 44 -2.559 -2.739 -12.587 1.00 0.00 C ATOM 668 C GLN A 44 -1.499 -3.711 -12.095 1.00 0.00 C ATOM 669 O GLN A 44 -0.727 -4.241 -12.884 1.00 0.00 O ATOM 670 CB GLN A 44 -1.878 -1.458 -13.046 1.00 0.00 C ATOM 671 CG GLN A 44 -2.882 -0.524 -13.733 1.00 0.00 C ATOM 672 CD GLN A 44 -3.605 -1.238 -14.876 1.00 0.00 C ATOM 673 OE1 GLN A 44 -3.116 -2.235 -15.396 1.00 0.00 O ATOM 674 NE2 GLN A 44 -4.751 -0.783 -15.297 1.00 0.00 N ATOM 0 H GLN A 44 -3.221 -1.552 -11.028 1.00 0.00 H new ATOM 0 HA GLN A 44 -3.105 -3.214 -13.402 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -1.430 -0.952 -12.191 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -1.068 -1.698 -13.734 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -3.610 -0.168 -13.004 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -2.362 0.353 -14.119 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -5.160 0.046 -14.866 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -5.239 -1.256 -16.057 1.00 0.00 H new ATOM 683 N ALA A 45 -1.455 -3.928 -10.790 1.00 0.00 N ATOM 684 CA ALA A 45 -0.476 -4.835 -10.202 1.00 0.00 C ATOM 685 C ALA A 45 -0.291 -6.028 -11.092 1.00 0.00 C ATOM 686 O ALA A 45 0.768 -6.242 -11.672 1.00 0.00 O ATOM 687 CB ALA A 45 -0.989 -5.320 -8.863 1.00 0.00 C ATOM 0 H ALA A 45 -2.084 -3.490 -10.117 1.00 0.00 H new ATOM 0 HA ALA A 45 0.471 -4.308 -10.082 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -0.261 -5.999 -8.419 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -1.141 -4.467 -8.201 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -1.935 -5.844 -9.004 1.00 0.00 H new ATOM 693 N GLU A 46 -1.363 -6.775 -11.190 1.00 0.00 N ATOM 694 CA GLU A 46 -1.414 -7.956 -12.014 1.00 0.00 C ATOM 695 C GLU A 46 -0.859 -7.648 -13.394 1.00 0.00 C ATOM 696 O GLU A 46 -0.100 -8.423 -13.970 1.00 0.00 O ATOM 697 CB GLU A 46 -2.876 -8.345 -12.131 1.00 0.00 C ATOM 698 CG GLU A 46 -3.636 -7.192 -12.802 1.00 0.00 C ATOM 699 CD GLU A 46 -5.130 -7.463 -12.772 1.00 0.00 C ATOM 700 OE1 GLU A 46 -5.748 -7.139 -11.778 1.00 0.00 O ATOM 701 OE2 GLU A 46 -5.636 -7.980 -13.747 1.00 0.00 O ATOM 0 H GLU A 46 -2.233 -6.578 -10.695 1.00 0.00 H new ATOM 0 HA GLU A 46 -0.822 -8.761 -11.579 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -2.979 -9.258 -12.717 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -3.293 -8.550 -11.145 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -3.418 -6.255 -12.289 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -3.300 -7.076 -13.833 1.00 0.00 H new ATOM 708 N ARG A 47 -1.254 -6.485 -13.888 1.00 0.00 N ATOM 709 CA ARG A 47 -0.823 -5.999 -15.186 1.00 0.00 C ATOM 710 C ARG A 47 0.655 -5.763 -15.158 1.00 0.00 C ATOM 711 O ARG A 47 1.430 -6.478 -15.767 1.00 0.00 O ATOM 712 CB ARG A 47 -1.528 -4.677 -15.488 1.00 0.00 C ATOM 713 CG ARG A 47 -1.598 -4.437 -16.987 1.00 0.00 C ATOM 714 CD ARG A 47 -1.203 -2.989 -17.230 1.00 0.00 C ATOM 715 NE ARG A 47 -2.245 -2.290 -17.983 1.00 0.00 N ATOM 716 CZ ARG A 47 -2.015 -1.728 -19.172 1.00 0.00 C ATOM 717 NH1 ARG A 47 -0.828 -1.797 -19.727 1.00 0.00 N ATOM 718 NH2 ARG A 47 -2.989 -1.098 -19.781 1.00 0.00 N ATOM 0 H ARG A 47 -1.884 -5.851 -13.397 1.00 0.00 H new ATOM 0 HA ARG A 47 -1.068 -6.735 -15.952 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -2.534 -4.692 -15.069 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -0.995 -3.857 -15.008 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -0.927 -5.113 -17.516 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -2.604 -4.629 -17.361 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -1.037 -2.487 -16.277 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -0.262 -2.950 -17.779 1.00 0.00 H new ATOM 0 HE ARG A 47 -3.182 -2.230 -17.585 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -0.069 -2.284 -19.250 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -0.664 -1.364 -20.636 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -3.910 -1.041 -19.346 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -2.826 -0.664 -20.690 1.00 0.00 H new ATOM 732 N VAL A 48 1.014 -4.763 -14.414 1.00 0.00 N ATOM 733 CA VAL A 48 2.385 -4.385 -14.235 1.00 0.00 C ATOM 734 C VAL A 48 3.217 -5.597 -13.904 1.00 0.00 C ATOM 735 O VAL A 48 4.131 -5.961 -14.637 1.00 0.00 O ATOM 736 CB VAL A 48 2.411 -3.373 -13.113 1.00 0.00 C ATOM 737 CG1 VAL A 48 3.819 -2.846 -12.953 1.00 0.00 C ATOM 738 CG2 VAL A 48 1.461 -2.244 -13.487 1.00 0.00 C ATOM 0 H VAL A 48 0.353 -4.176 -13.905 1.00 0.00 H new ATOM 0 HA VAL A 48 2.805 -3.953 -15.143 1.00 0.00 H new ATOM 0 HB VAL A 48 2.101 -3.823 -12.170 1.00 0.00 H new ATOM 0 HG11 VAL A 48 3.844 -2.115 -12.145 1.00 0.00 H new ATOM 0 HG12 VAL A 48 4.492 -3.671 -12.718 1.00 0.00 H new ATOM 0 HG13 VAL A 48 4.138 -2.372 -13.881 1.00 0.00 H new ATOM 0 HG21 VAL A 48 1.457 -1.495 -12.695 1.00 0.00 H new ATOM 0 HG22 VAL A 48 1.790 -1.785 -14.419 1.00 0.00 H new ATOM 0 HG23 VAL A 48 0.455 -2.643 -13.615 1.00 0.00 H new ATOM 748 N ARG A 49 2.883 -6.230 -12.806 1.00 0.00 N ATOM 749 CA ARG A 49 3.599 -7.418 -12.394 1.00 0.00 C ATOM 750 C ARG A 49 3.738 -8.371 -13.581 1.00 0.00 C ATOM 751 O ARG A 49 4.754 -9.052 -13.735 1.00 0.00 O ATOM 752 CB ARG A 49 2.853 -8.103 -11.246 1.00 0.00 C ATOM 753 CG ARG A 49 3.617 -9.348 -10.790 1.00 0.00 C ATOM 754 CD ARG A 49 3.182 -9.710 -9.368 1.00 0.00 C ATOM 755 NE ARG A 49 3.516 -11.100 -9.065 1.00 0.00 N ATOM 756 CZ ARG A 49 2.705 -12.108 -9.397 1.00 0.00 C ATOM 757 NH1 ARG A 49 1.602 -11.877 -10.061 1.00 0.00 N ATOM 758 NH2 ARG A 49 3.027 -13.333 -9.072 1.00 0.00 N ATOM 0 H ARG A 49 2.126 -5.947 -12.184 1.00 0.00 H new ATOM 0 HA ARG A 49 4.594 -7.139 -12.046 1.00 0.00 H new ATOM 0 HB2 ARG A 49 2.739 -7.411 -10.412 1.00 0.00 H new ATOM 0 HB3 ARG A 49 1.850 -8.381 -11.569 1.00 0.00 H new ATOM 0 HG2 ARG A 49 3.419 -10.179 -11.467 1.00 0.00 H new ATOM 0 HG3 ARG A 49 4.691 -9.162 -10.819 1.00 0.00 H new ATOM 0 HD2 ARG A 49 3.671 -9.049 -8.653 1.00 0.00 H new ATOM 0 HD3 ARG A 49 2.108 -9.557 -9.260 1.00 0.00 H new ATOM 0 HE ARG A 49 4.393 -11.306 -8.587 1.00 0.00 H new ATOM 0 HH11 ARG A 49 1.358 -10.923 -10.328 1.00 0.00 H new ATOM 0 HH12 ARG A 49 0.986 -12.651 -10.312 1.00 0.00 H new ATOM 0 HH21 ARG A 49 3.894 -13.515 -8.567 1.00 0.00 H new ATOM 0 HH22 ARG A 49 2.411 -14.106 -9.323 1.00 0.00 H new ATOM 772 N ALA A 50 2.715 -8.389 -14.425 1.00 0.00 N ATOM 773 CA ALA A 50 2.720 -9.233 -15.614 1.00 0.00 C ATOM 774 C ALA A 50 3.512 -8.547 -16.720 1.00 0.00 C ATOM 775 O ALA A 50 4.285 -9.183 -17.437 1.00 0.00 O ATOM 776 CB ALA A 50 1.285 -9.471 -16.089 1.00 0.00 C ATOM 0 H ALA A 50 1.871 -7.829 -14.309 1.00 0.00 H new ATOM 0 HA ALA A 50 3.182 -10.190 -15.372 1.00 0.00 H new ATOM 0 HB1 ALA A 50 1.296 -10.102 -16.978 1.00 0.00 H new ATOM 0 HB2 ALA A 50 0.718 -9.965 -15.300 1.00 0.00 H new ATOM 0 HB3 ALA A 50 0.818 -8.516 -16.328 1.00 0.00 H new ATOM 782 N GLU A 51 3.304 -7.242 -16.838 1.00 0.00 N ATOM 783 CA GLU A 51 3.983 -6.439 -17.834 1.00 0.00 C ATOM 784 C GLU A 51 5.448 -6.765 -17.854 1.00 0.00 C ATOM 785 O GLU A 51 5.964 -7.151 -18.883 1.00 0.00 O ATOM 786 CB GLU A 51 3.801 -4.947 -17.531 1.00 0.00 C ATOM 787 CG GLU A 51 2.364 -4.518 -17.873 1.00 0.00 C ATOM 788 CD GLU A 51 2.367 -3.441 -18.960 1.00 0.00 C ATOM 789 OE1 GLU A 51 3.324 -3.380 -19.712 1.00 0.00 O ATOM 790 OE2 GLU A 51 1.408 -2.692 -19.029 1.00 0.00 O ATOM 0 H GLU A 51 2.661 -6.716 -16.246 1.00 0.00 H new ATOM 0 HA GLU A 51 3.549 -6.664 -18.808 1.00 0.00 H new ATOM 0 HB2 GLU A 51 4.008 -4.752 -16.479 1.00 0.00 H new ATOM 0 HB3 GLU A 51 4.513 -4.359 -18.110 1.00 0.00 H new ATOM 0 HG2 GLU A 51 1.792 -5.382 -18.211 1.00 0.00 H new ATOM 0 HG3 GLU A 51 1.870 -4.138 -16.979 1.00 0.00 H new ATOM 797 N LEU A 52 6.116 -6.596 -16.724 1.00 0.00 N ATOM 798 CA LEU A 52 7.542 -6.856 -16.663 1.00 0.00 C ATOM 799 C LEU A 52 7.947 -7.985 -17.599 1.00 0.00 C ATOM 800 O LEU A 52 8.391 -7.731 -18.706 1.00 0.00 O ATOM 801 CB LEU A 52 7.974 -7.189 -15.248 1.00 0.00 C ATOM 802 CG LEU A 52 8.121 -5.909 -14.431 1.00 0.00 C ATOM 803 CD1 LEU A 52 9.378 -5.190 -14.899 1.00 0.00 C ATOM 804 CD2 LEU A 52 6.922 -4.985 -14.621 1.00 0.00 C ATOM 0 H LEU A 52 5.698 -6.284 -15.847 1.00 0.00 H new ATOM 0 HA LEU A 52 8.045 -5.944 -16.984 1.00 0.00 H new ATOM 0 HB2 LEU A 52 7.241 -7.846 -14.780 1.00 0.00 H new ATOM 0 HB3 LEU A 52 8.921 -7.729 -15.266 1.00 0.00 H new ATOM 0 HG LEU A 52 8.182 -6.170 -13.375 1.00 0.00 H new ATOM 0 HD11 LEU A 52 9.505 -4.270 -14.328 1.00 0.00 H new ATOM 0 HD12 LEU A 52 10.244 -5.834 -14.746 1.00 0.00 H new ATOM 0 HD13 LEU A 52 9.287 -4.950 -15.958 1.00 0.00 H new ATOM 0 HD21 LEU A 52 7.060 -4.083 -14.025 1.00 0.00 H new ATOM 0 HD22 LEU A 52 6.834 -4.715 -15.673 1.00 0.00 H new ATOM 0 HD23 LEU A 52 6.014 -5.496 -14.301 1.00 0.00 H new ATOM 816 N ALA A 53 7.808 -9.227 -17.164 1.00 0.00 N ATOM 817 CA ALA A 53 8.202 -10.354 -18.007 1.00 0.00 C ATOM 818 C ALA A 53 7.918 -10.077 -19.473 1.00 0.00 C ATOM 819 O ALA A 53 8.689 -10.481 -20.331 1.00 0.00 O ATOM 820 CB ALA A 53 7.478 -11.629 -17.597 1.00 0.00 C ATOM 0 H ALA A 53 7.433 -9.482 -16.250 1.00 0.00 H new ATOM 0 HA ALA A 53 9.275 -10.488 -17.870 1.00 0.00 H new ATOM 0 HB1 ALA A 53 7.792 -12.449 -18.242 1.00 0.00 H new ATOM 0 HB2 ALA A 53 7.721 -11.868 -16.562 1.00 0.00 H new ATOM 0 HB3 ALA A 53 6.402 -11.483 -17.693 1.00 0.00 H new ATOM 826 N ARG A 54 6.833 -9.369 -19.752 1.00 0.00 N ATOM 827 CA ARG A 54 6.489 -9.036 -21.135 1.00 0.00 C ATOM 828 C ARG A 54 7.259 -7.789 -21.549 1.00 0.00 C ATOM 829 O ARG A 54 7.759 -7.674 -22.658 1.00 0.00 O ATOM 830 CB ARG A 54 4.982 -8.796 -21.253 1.00 0.00 C ATOM 831 CG ARG A 54 4.224 -9.991 -20.653 1.00 0.00 C ATOM 832 CD ARG A 54 2.787 -9.583 -20.329 1.00 0.00 C ATOM 833 NE ARG A 54 2.027 -9.391 -21.561 1.00 0.00 N ATOM 834 CZ ARG A 54 0.699 -9.326 -21.547 1.00 0.00 C ATOM 835 NH1 ARG A 54 0.057 -9.496 -20.426 1.00 0.00 N ATOM 836 NH2 ARG A 54 0.045 -9.108 -22.653 1.00 0.00 N ATOM 0 H ARG A 54 6.180 -9.016 -19.052 1.00 0.00 H new ATOM 0 HA ARG A 54 6.758 -9.862 -21.793 1.00 0.00 H new ATOM 0 HB2 ARG A 54 4.707 -7.879 -20.732 1.00 0.00 H new ATOM 0 HB3 ARG A 54 4.705 -8.664 -22.299 1.00 0.00 H new ATOM 0 HG2 ARG A 54 4.225 -10.824 -21.356 1.00 0.00 H new ATOM 0 HG3 ARG A 54 4.727 -10.335 -19.749 1.00 0.00 H new ATOM 0 HD2 ARG A 54 2.313 -10.350 -19.716 1.00 0.00 H new ATOM 0 HD3 ARG A 54 2.785 -8.663 -19.745 1.00 0.00 H new ATOM 0 HE ARG A 54 2.524 -9.305 -22.448 1.00 0.00 H new ATOM 0 HH11 ARG A 54 0.573 -9.678 -19.565 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -0.962 -9.447 -20.409 1.00 0.00 H new ATOM 0 HH21 ARG A 54 0.552 -8.987 -23.530 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -0.974 -9.058 -22.642 1.00 0.00 H new ATOM 850 N PHE A 55 7.363 -6.890 -20.603 1.00 0.00 N ATOM 851 CA PHE A 55 8.076 -5.640 -20.749 1.00 0.00 C ATOM 852 C PHE A 55 9.550 -5.912 -20.961 1.00 0.00 C ATOM 853 O PHE A 55 10.301 -5.064 -21.428 1.00 0.00 O ATOM 854 CB PHE A 55 7.849 -4.848 -19.466 1.00 0.00 C ATOM 855 CG PHE A 55 9.060 -4.072 -19.069 1.00 0.00 C ATOM 856 CD1 PHE A 55 9.275 -2.807 -19.592 1.00 0.00 C ATOM 857 CD2 PHE A 55 9.955 -4.624 -18.163 1.00 0.00 C ATOM 858 CE1 PHE A 55 10.406 -2.082 -19.209 1.00 0.00 C ATOM 859 CE2 PHE A 55 11.087 -3.907 -17.776 1.00 0.00 C ATOM 860 CZ PHE A 55 11.315 -2.633 -18.300 1.00 0.00 C ATOM 0 H PHE A 55 6.942 -7.009 -19.681 1.00 0.00 H new ATOM 0 HA PHE A 55 7.719 -5.076 -21.611 1.00 0.00 H new ATOM 0 HB2 PHE A 55 7.010 -4.166 -19.604 1.00 0.00 H new ATOM 0 HB3 PHE A 55 7.576 -5.531 -18.662 1.00 0.00 H new ATOM 0 HD1 PHE A 55 8.571 -2.383 -20.293 1.00 0.00 H new ATOM 0 HD2 PHE A 55 9.775 -5.609 -17.758 1.00 0.00 H new ATOM 0 HE1 PHE A 55 10.578 -1.096 -19.615 1.00 0.00 H new ATOM 0 HE2 PHE A 55 11.785 -4.336 -17.073 1.00 0.00 H new ATOM 0 HZ PHE A 55 12.191 -2.075 -18.004 1.00 0.00 H new