USER MOD reduce.3.24.130724 H: found=0, std=0, add=259, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 263 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 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -0.0201 K(o=-0.02,f=-1.9!) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 GLN : amide:sc= -0.924 K(o=-0.92,f=-0.12) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : B 8 TYR OH : rot 180:sc= -3.12! USER MOD Single : B 10 TYR OH : rot 180:sc= 0 USER MOD Single : B 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 18 GLN : amide:sc= -2.18 X(o=-2.2,f=-2.3!) USER MOD Single : B 19 THR OG1 : rot -80:sc= -0.447! USER MOD ----------------------------------------------------------------- ATOM 76 N ILE A 5 -8.516 -7.556 -7.853 1.00 0.00 N ATOM 77 CA ILE A 5 -9.558 -6.558 -7.478 1.00 0.00 C ATOM 78 C ILE A 5 -9.108 -5.149 -7.873 1.00 0.00 C ATOM 79 O ILE A 5 -8.020 -4.720 -7.542 1.00 0.00 O ATOM 80 CB ILE A 5 -9.688 -6.673 -5.959 1.00 0.00 C ATOM 81 CG1 ILE A 5 -10.857 -5.810 -5.481 1.00 0.00 C ATOM 82 CG2 ILE A 5 -8.395 -6.192 -5.298 1.00 0.00 C ATOM 83 CD1 ILE A 5 -11.873 -6.686 -4.748 1.00 0.00 C ATOM 0 HA ILE A 5 -10.506 -6.741 -7.983 1.00 0.00 H new ATOM 0 HB ILE A 5 -9.869 -7.713 -5.688 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -10.495 -5.023 -4.819 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -11.331 -5.319 -6.331 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -8.488 -6.274 -4.215 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -7.562 -6.807 -5.638 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -8.213 -5.152 -5.569 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -12.706 -6.070 -4.408 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -12.244 -7.456 -5.424 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -11.395 -7.157 -3.889 1.00 0.00 H new ATOM 95 N ILE A 6 -9.934 -4.428 -8.580 1.00 0.00 N ATOM 96 CA ILE A 6 -9.550 -3.048 -8.997 1.00 0.00 C ATOM 97 C ILE A 6 -10.172 -2.017 -8.051 1.00 0.00 C ATOM 98 O ILE A 6 -11.157 -1.381 -8.371 1.00 0.00 O ATOM 99 CB ILE A 6 -10.116 -2.890 -10.408 1.00 0.00 C ATOM 100 CG1 ILE A 6 -9.577 -4.011 -11.302 1.00 0.00 C ATOM 101 CG2 ILE A 6 -9.691 -1.537 -10.980 1.00 0.00 C ATOM 102 CD1 ILE A 6 -10.588 -4.310 -12.410 1.00 0.00 C ATOM 0 H ILE A 6 -10.857 -4.733 -8.887 1.00 0.00 H new ATOM 0 HA ILE A 6 -8.471 -2.893 -8.970 1.00 0.00 H new ATOM 0 HB ILE A 6 -11.204 -2.944 -10.370 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -8.622 -3.717 -11.736 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -9.395 -4.908 -10.709 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -10.095 -1.424 -11.986 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -10.072 -0.737 -10.345 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -8.603 -1.483 -11.017 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -10.205 -5.108 -13.047 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -11.533 -4.623 -11.966 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -10.748 -3.413 -13.009 1.00 0.00 H new ATOM 114 N ARG A 7 -9.605 -1.846 -6.888 1.00 0.00 N ATOM 115 CA ARG A 7 -10.162 -0.855 -5.923 1.00 0.00 C ATOM 116 C ARG A 7 -9.450 0.491 -6.080 1.00 0.00 C ATOM 117 O ARG A 7 -8.346 0.679 -5.609 1.00 0.00 O ATOM 118 CB ARG A 7 -9.890 -1.450 -4.542 1.00 0.00 C ATOM 119 CG ARG A 7 -10.935 -0.939 -3.549 1.00 0.00 C ATOM 120 CD ARG A 7 -10.312 -0.841 -2.155 1.00 0.00 C ATOM 121 NE ARG A 7 -11.242 -1.591 -1.266 1.00 0.00 N ATOM 122 CZ ARG A 7 -12.058 -0.943 -0.479 1.00 0.00 C ATOM 123 NH1 ARG A 7 -11.592 -0.055 0.356 1.00 0.00 N ATOM 124 NH2 ARG A 7 -13.340 -1.186 -0.525 1.00 0.00 N ATOM 0 H ARG A 7 -8.780 -2.350 -6.564 1.00 0.00 H new ATOM 0 HA ARG A 7 -11.224 -0.672 -6.084 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -9.922 -2.538 -4.591 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -8.890 -1.175 -4.207 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -11.303 0.037 -3.863 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -11.792 -1.612 -3.529 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -9.312 -1.275 -2.138 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -10.214 0.197 -1.838 1.00 0.00 H new ATOM 0 HE ARG A 7 -11.242 -2.611 -1.272 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -10.590 0.133 0.394 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -12.230 0.451 0.971 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -13.704 -1.882 -1.176 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -13.977 -0.680 0.090 1.00 0.00 H new ATOM 138 N TYR A 8 -10.075 1.431 -6.736 1.00 0.00 N ATOM 139 CA TYR A 8 -9.432 2.764 -6.922 1.00 0.00 C ATOM 140 C TYR A 8 -10.436 3.882 -6.627 1.00 0.00 C ATOM 141 O TYR A 8 -11.591 3.634 -6.343 1.00 0.00 O ATOM 142 CB TYR A 8 -9.010 2.797 -8.390 1.00 0.00 C ATOM 143 CG TYR A 8 -10.233 2.690 -9.269 1.00 0.00 C ATOM 144 CD1 TYR A 8 -10.844 1.447 -9.469 1.00 0.00 C ATOM 145 CD2 TYR A 8 -10.757 3.834 -9.883 1.00 0.00 C ATOM 146 CE1 TYR A 8 -11.978 1.347 -10.282 1.00 0.00 C ATOM 147 CE2 TYR A 8 -11.891 3.735 -10.697 1.00 0.00 C ATOM 148 CZ TYR A 8 -12.502 2.490 -10.897 1.00 0.00 C ATOM 149 OH TYR A 8 -13.621 2.392 -11.699 1.00 0.00 O ATOM 0 H TYR A 8 -11.002 1.334 -7.151 1.00 0.00 H new ATOM 0 HA TYR A 8 -8.586 2.912 -6.251 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -8.475 3.722 -8.605 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -8.325 1.976 -8.601 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -10.440 0.564 -8.995 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -10.286 4.793 -9.728 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -12.449 0.387 -10.435 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -12.295 4.618 -11.171 1.00 0.00 H new ATOM 0 HH TYR A 8 -13.853 3.278 -12.046 1.00 0.00 H new ATOM 159 N PHE A 9 -10.003 5.112 -6.692 1.00 0.00 N ATOM 160 CA PHE A 9 -10.932 6.246 -6.417 1.00 0.00 C ATOM 161 C PHE A 9 -10.769 7.330 -7.484 1.00 0.00 C ATOM 162 O PHE A 9 -10.219 8.385 -7.233 1.00 0.00 O ATOM 163 CB PHE A 9 -10.515 6.775 -5.044 1.00 0.00 C ATOM 164 CG PHE A 9 -10.333 5.617 -4.092 1.00 0.00 C ATOM 165 CD1 PHE A 9 -11.346 4.662 -3.951 1.00 0.00 C ATOM 166 CD2 PHE A 9 -9.152 5.501 -3.350 1.00 0.00 C ATOM 167 CE1 PHE A 9 -11.177 3.588 -3.069 1.00 0.00 C ATOM 168 CE2 PHE A 9 -8.982 4.427 -2.467 1.00 0.00 C ATOM 169 CZ PHE A 9 -9.995 3.471 -2.326 1.00 0.00 C ATOM 0 H PHE A 9 -9.047 5.381 -6.923 1.00 0.00 H new ATOM 0 HA PHE A 9 -11.978 5.939 -6.434 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -9.587 7.341 -5.127 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -11.272 7.459 -4.661 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -12.258 4.753 -4.522 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -8.372 6.240 -3.458 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -11.958 2.850 -2.961 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -8.070 4.336 -1.895 1.00 0.00 H new ATOM 0 HZ PHE A 9 -9.865 2.643 -1.644 1.00 0.00 H new ATOM 179 N TYR A 10 -11.241 7.080 -8.674 1.00 0.00 N ATOM 180 CA TYR A 10 -11.111 8.096 -9.758 1.00 0.00 C ATOM 181 C TYR A 10 -11.616 9.458 -9.273 1.00 0.00 C ATOM 182 O TYR A 10 -12.528 9.545 -8.475 1.00 0.00 O ATOM 183 CB TYR A 10 -11.986 7.575 -10.898 1.00 0.00 C ATOM 184 CG TYR A 10 -11.575 8.237 -12.191 1.00 0.00 C ATOM 185 CD1 TYR A 10 -10.441 7.788 -12.879 1.00 0.00 C ATOM 186 CD2 TYR A 10 -12.327 9.302 -12.701 1.00 0.00 C ATOM 187 CE1 TYR A 10 -10.061 8.402 -14.077 1.00 0.00 C ATOM 188 CE2 TYR A 10 -11.946 9.918 -13.900 1.00 0.00 C ATOM 189 CZ TYR A 10 -10.813 9.467 -14.588 1.00 0.00 C ATOM 190 OH TYR A 10 -10.437 10.074 -15.770 1.00 0.00 O ATOM 0 H TYR A 10 -11.711 6.216 -8.943 1.00 0.00 H new ATOM 0 HA TYR A 10 -10.076 8.235 -10.070 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -11.885 6.493 -10.983 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -13.036 7.782 -10.689 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -9.860 6.968 -12.485 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -13.201 9.649 -12.170 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -9.187 8.055 -14.608 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -12.526 10.740 -14.293 1.00 0.00 H new ATOM 0 HH TYR A 10 -11.067 10.794 -15.983 1.00 0.00 H new ATOM 200 N ASN A 11 -11.032 10.521 -9.753 1.00 0.00 N ATOM 201 CA ASN A 11 -11.477 11.877 -9.322 1.00 0.00 C ATOM 202 C ASN A 11 -10.924 12.939 -10.276 1.00 0.00 C ATOM 203 O ASN A 11 -9.979 13.637 -9.963 1.00 0.00 O ATOM 204 CB ASN A 11 -10.898 12.059 -7.919 1.00 0.00 C ATOM 205 CG ASN A 11 -11.711 13.113 -7.164 1.00 0.00 C ATOM 206 OD1 ASN A 11 -12.318 13.975 -7.767 1.00 0.00 O ATOM 207 ND2 ASN A 11 -11.749 13.079 -5.860 1.00 0.00 N ATOM 0 H ASN A 11 -10.265 10.510 -10.426 1.00 0.00 H new ATOM 0 HA ASN A 11 -12.562 11.978 -9.328 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -10.920 11.112 -7.379 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -9.854 12.366 -7.982 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -12.289 13.776 -5.347 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -11.239 12.355 -5.354 1.00 0.00 H new ATOM 214 N ALA A 12 -11.505 13.065 -11.438 1.00 0.00 N ATOM 215 CA ALA A 12 -11.012 14.080 -12.414 1.00 0.00 C ATOM 216 C ALA A 12 -11.031 15.474 -11.781 1.00 0.00 C ATOM 217 O ALA A 12 -10.209 16.316 -12.085 1.00 0.00 O ATOM 218 CB ALA A 12 -11.989 14.009 -13.586 1.00 0.00 C ATOM 0 H ALA A 12 -12.300 12.509 -11.754 1.00 0.00 H new ATOM 0 HA ALA A 12 -9.986 13.888 -12.728 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -11.694 14.729 -14.350 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -11.977 13.005 -14.010 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -12.994 14.243 -13.236 1.00 0.00 H new ATOM 224 N LYS A 13 -11.958 15.723 -10.896 1.00 0.00 N ATOM 225 CA LYS A 13 -12.020 17.060 -10.243 1.00 0.00 C ATOM 226 C LYS A 13 -10.641 17.416 -9.694 1.00 0.00 C ATOM 227 O LYS A 13 -9.949 18.263 -10.223 1.00 0.00 O ATOM 228 CB LYS A 13 -13.031 16.903 -9.105 1.00 0.00 C ATOM 229 CG LYS A 13 -14.064 18.029 -9.181 1.00 0.00 C ATOM 230 CD LYS A 13 -15.446 17.437 -9.465 1.00 0.00 C ATOM 231 CE LYS A 13 -16.479 18.564 -9.547 1.00 0.00 C ATOM 232 NZ LYS A 13 -16.747 18.733 -11.002 1.00 0.00 N ATOM 0 H LYS A 13 -12.673 15.059 -10.598 1.00 0.00 H new ATOM 0 HA LYS A 13 -12.314 17.853 -10.930 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -13.527 15.935 -9.176 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -12.519 16.929 -8.143 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -14.081 18.585 -8.244 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -13.791 18.735 -9.966 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -15.428 16.877 -10.400 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -15.721 16.734 -8.678 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -17.389 18.306 -9.005 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -16.096 19.484 -9.106 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -17.447 19.490 -11.140 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -15.864 18.985 -11.491 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -17.117 17.843 -11.392 1.00 0.00 H new ATOM 246 N ASP A 14 -10.229 16.758 -8.648 1.00 0.00 N ATOM 247 CA ASP A 14 -8.884 17.041 -8.079 1.00 0.00 C ATOM 248 C ASP A 14 -7.823 16.294 -8.892 1.00 0.00 C ATOM 249 O ASP A 14 -6.640 16.408 -8.641 1.00 0.00 O ATOM 250 CB ASP A 14 -8.937 16.512 -6.646 1.00 0.00 C ATOM 251 CG ASP A 14 -8.558 17.631 -5.675 1.00 0.00 C ATOM 252 OD1 ASP A 14 -7.392 17.992 -5.643 1.00 0.00 O ATOM 253 OD2 ASP A 14 -9.438 18.110 -4.979 1.00 0.00 O ATOM 0 H ASP A 14 -10.764 16.038 -8.163 1.00 0.00 H new ATOM 0 HA ASP A 14 -8.630 18.101 -8.104 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -9.938 16.143 -6.420 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -8.254 15.670 -6.532 1.00 0.00 H new ATOM 258 N GLY A 15 -8.241 15.529 -9.868 1.00 0.00 N ATOM 259 CA GLY A 15 -7.258 14.775 -10.697 1.00 0.00 C ATOM 260 C GLY A 15 -6.631 13.658 -9.860 1.00 0.00 C ATOM 261 O GLY A 15 -5.648 13.057 -10.245 1.00 0.00 O ATOM 0 H GLY A 15 -9.219 15.395 -10.125 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -7.753 14.354 -11.572 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -6.483 15.448 -11.062 1.00 0.00 H new ATOM 265 N LEU A 16 -7.195 13.374 -8.718 1.00 0.00 N ATOM 266 CA LEU A 16 -6.634 12.296 -7.852 1.00 0.00 C ATOM 267 C LEU A 16 -7.267 10.948 -8.211 1.00 0.00 C ATOM 268 O LEU A 16 -8.451 10.741 -8.029 1.00 0.00 O ATOM 269 CB LEU A 16 -7.012 12.701 -6.427 1.00 0.00 C ATOM 270 CG LEU A 16 -6.053 12.040 -5.438 1.00 0.00 C ATOM 271 CD1 LEU A 16 -5.697 13.032 -4.330 1.00 0.00 C ATOM 272 CD2 LEU A 16 -6.725 10.810 -4.822 1.00 0.00 C ATOM 0 H LEU A 16 -8.021 13.842 -8.346 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.557 12.184 -7.974 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -6.969 13.785 -6.322 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -8.037 12.400 -6.212 1.00 0.00 H new ATOM 0 HG LEU A 16 -5.145 11.737 -5.960 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.013 12.560 -3.625 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -5.220 13.909 -4.767 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -6.604 13.335 -3.808 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -6.042 10.337 -4.116 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -7.633 11.114 -4.300 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -6.980 10.102 -5.610 1.00 0.00 H new ATOM 297 N GLN A 18 -6.465 7.422 -7.110 1.00 0.00 N ATOM 298 CA GLN A 18 -5.735 6.350 -6.373 1.00 0.00 C ATOM 299 C GLN A 18 -6.109 4.976 -6.935 1.00 0.00 C ATOM 300 O GLN A 18 -7.204 4.489 -6.733 1.00 0.00 O ATOM 301 CB GLN A 18 -6.197 6.480 -4.922 1.00 0.00 C ATOM 302 CG GLN A 18 -5.024 6.183 -3.985 1.00 0.00 C ATOM 303 CD GLN A 18 -5.517 5.358 -2.794 1.00 0.00 C ATOM 304 OE1 GLN A 18 -5.472 5.811 -1.668 1.00 0.00 O ATOM 305 NE2 GLN A 18 -5.989 4.160 -2.997 1.00 0.00 N ATOM 0 HA GLN A 18 -4.653 6.448 -6.465 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -6.577 7.485 -4.739 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -7.017 5.788 -4.727 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -4.246 5.639 -4.520 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -4.579 7.115 -3.636 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -6.027 3.780 -3.943 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -6.321 3.602 -2.210 1.00 0.00 H new ATOM 314 N THR A 19 -5.209 4.346 -7.641 1.00 0.00 N ATOM 315 CA THR A 19 -5.516 3.004 -8.216 1.00 0.00 C ATOM 316 C THR A 19 -4.858 1.904 -7.378 1.00 0.00 C ATOM 317 O THR A 19 -3.737 1.507 -7.627 1.00 0.00 O ATOM 318 CB THR A 19 -4.923 3.032 -9.625 1.00 0.00 C ATOM 319 OG1 THR A 19 -5.707 3.884 -10.449 1.00 0.00 O ATOM 320 CG2 THR A 19 -4.920 1.617 -10.207 1.00 0.00 C ATOM 0 H THR A 19 -4.275 4.702 -7.844 1.00 0.00 H new ATOM 0 HA THR A 19 -6.586 2.795 -8.228 1.00 0.00 H new ATOM 0 HB THR A 19 -3.900 3.407 -9.583 1.00 0.00 H new ATOM 0 HG1 THR A 19 -5.328 3.905 -11.352 1.00 0.00 H new ATOM 0 HG21 THR A 19 -4.497 1.638 -11.211 1.00 0.00 H new ATOM 0 HG22 THR A 19 -4.319 0.964 -9.574 1.00 0.00 H new ATOM 0 HG23 THR A 19 -5.942 1.240 -10.251 1.00 0.00 H new ATOM 328 N PHE A 20 -5.548 1.408 -6.388 1.00 0.00 N ATOM 329 CA PHE A 20 -4.963 0.331 -5.538 1.00 0.00 C ATOM 330 C PHE A 20 -5.393 -1.044 -6.058 1.00 0.00 C ATOM 331 O PHE A 20 -6.568 -1.345 -6.141 1.00 0.00 O ATOM 332 CB PHE A 20 -5.529 0.579 -4.140 1.00 0.00 C ATOM 333 CG PHE A 20 -4.695 -0.158 -3.119 1.00 0.00 C ATOM 334 CD1 PHE A 20 -4.554 -1.548 -3.201 1.00 0.00 C ATOM 335 CD2 PHE A 20 -4.063 0.550 -2.090 1.00 0.00 C ATOM 336 CE1 PHE A 20 -3.782 -2.231 -2.254 1.00 0.00 C ATOM 337 CE2 PHE A 20 -3.291 -0.132 -1.143 1.00 0.00 C ATOM 338 CZ PHE A 20 -3.150 -1.523 -1.224 1.00 0.00 C ATOM 0 H PHE A 20 -6.490 1.701 -6.131 1.00 0.00 H new ATOM 0 HA PHE A 20 -3.873 0.345 -5.543 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -5.530 1.647 -3.921 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -6.564 0.242 -4.091 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -5.041 -2.094 -3.995 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -4.171 1.623 -2.027 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -3.674 -3.304 -2.318 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -2.804 0.415 -0.349 1.00 0.00 H new ATOM 0 HZ PHE A 20 -2.554 -2.049 -0.493 1.00 0.00 H new ATOM 348 N VAL A 21 -4.454 -1.878 -6.410 1.00 0.00 N ATOM 349 CA VAL A 21 -4.813 -3.231 -6.927 1.00 0.00 C ATOM 350 C VAL A 21 -4.284 -4.319 -5.988 1.00 0.00 C ATOM 351 O VAL A 21 -3.410 -4.083 -5.178 1.00 0.00 O ATOM 352 CB VAL A 21 -4.135 -3.326 -8.293 1.00 0.00 C ATOM 353 CG1 VAL A 21 -4.615 -4.586 -9.015 1.00 0.00 C ATOM 354 CG2 VAL A 21 -4.494 -2.094 -9.127 1.00 0.00 C ATOM 0 H VAL A 21 -3.454 -1.683 -6.363 1.00 0.00 H new ATOM 0 HA VAL A 21 -5.892 -3.371 -6.996 1.00 0.00 H new ATOM 0 HB VAL A 21 -3.054 -3.373 -8.159 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -4.131 -4.654 -9.989 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -4.361 -5.464 -8.422 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -5.696 -4.539 -9.149 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -4.011 -2.161 -10.102 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -5.575 -2.047 -9.260 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -4.153 -1.195 -8.614 1.00 0.00 H new ATOM 364 N TYR A 22 -4.807 -5.510 -6.092 1.00 0.00 N ATOM 365 CA TYR A 22 -4.335 -6.614 -5.207 1.00 0.00 C ATOM 366 C TYR A 22 -4.850 -7.962 -5.721 1.00 0.00 C ATOM 367 O TYR A 22 -5.582 -8.030 -6.688 1.00 0.00 O ATOM 368 CB TYR A 22 -4.930 -6.302 -3.834 1.00 0.00 C ATOM 369 CG TYR A 22 -4.311 -7.209 -2.798 1.00 0.00 C ATOM 370 CD1 TYR A 22 -2.929 -7.434 -2.801 1.00 0.00 C ATOM 371 CD2 TYR A 22 -5.118 -7.824 -1.834 1.00 0.00 C ATOM 372 CE1 TYR A 22 -2.355 -8.275 -1.840 1.00 0.00 C ATOM 373 CE2 TYR A 22 -4.543 -8.665 -0.873 1.00 0.00 C ATOM 374 CZ TYR A 22 -3.162 -8.891 -0.876 1.00 0.00 C ATOM 375 OH TYR A 22 -2.596 -9.719 0.071 1.00 0.00 O ATOM 0 H TYR A 22 -5.541 -5.767 -6.752 1.00 0.00 H new ATOM 0 HA TYR A 22 -3.248 -6.681 -5.175 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -4.747 -5.259 -3.575 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -6.011 -6.440 -3.855 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -2.306 -6.959 -3.544 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -6.184 -7.650 -1.831 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -1.289 -8.449 -1.842 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -5.166 -9.139 -0.129 1.00 0.00 H new ATOM 0 HH TYR A 22 -3.296 -10.063 0.664 1.00 0.00 H new ATOM 385 N GLY A 23 -4.475 -9.036 -5.080 1.00 0.00 N ATOM 386 CA GLY A 23 -4.944 -10.376 -5.530 1.00 0.00 C ATOM 387 C GLY A 23 -5.962 -10.923 -4.528 1.00 0.00 C ATOM 388 O GLY A 23 -5.781 -10.827 -3.330 1.00 0.00 O ATOM 0 H GLY A 23 -3.864 -9.042 -4.264 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -5.395 -10.302 -6.519 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.099 -11.059 -5.616 1.00 0.00 H new ATOM 454 N ARG B 4 0.197 -8.769 -8.952 1.00 0.00 N ATOM 455 CA ARG B 4 -0.157 -9.415 -7.656 1.00 0.00 C ATOM 456 C ARG B 4 -0.618 -8.364 -6.650 1.00 0.00 C ATOM 457 O ARG B 4 -1.729 -8.398 -6.158 1.00 0.00 O ATOM 458 CB ARG B 4 1.133 -10.084 -7.181 1.00 0.00 C ATOM 459 CG ARG B 4 0.801 -11.141 -6.125 1.00 0.00 C ATOM 460 CD ARG B 4 1.210 -12.523 -6.639 1.00 0.00 C ATOM 461 NE ARG B 4 2.647 -12.386 -7.007 1.00 0.00 N ATOM 462 CZ ARG B 4 3.182 -13.212 -7.864 1.00 0.00 C ATOM 463 NH1 ARG B 4 2.780 -13.215 -9.105 1.00 0.00 N ATOM 464 NH2 ARG B 4 4.121 -14.033 -7.481 1.00 0.00 N ATOM 0 HA ARG B 4 -0.972 -10.131 -7.761 1.00 0.00 H new ATOM 0 HB2 ARG B 4 1.647 -10.546 -8.024 1.00 0.00 H new ATOM 0 HB3 ARG B 4 1.810 -9.338 -6.764 1.00 0.00 H new ATOM 0 HG2 ARG B 4 1.324 -10.918 -5.195 1.00 0.00 H new ATOM 0 HG3 ARG B 4 -0.266 -11.125 -5.902 1.00 0.00 H new ATOM 0 HD2 ARG B 4 1.069 -13.286 -5.874 1.00 0.00 H new ATOM 0 HD3 ARG B 4 0.609 -12.819 -7.499 1.00 0.00 H new ATOM 0 HE ARG B 4 3.212 -11.647 -6.589 1.00 0.00 H new ATOM 0 HH11 ARG B 4 2.048 -12.572 -9.405 1.00 0.00 H new ATOM 0 HH12 ARG B 4 3.198 -13.861 -9.775 1.00 0.00 H new ATOM 0 HH21 ARG B 4 4.437 -14.029 -6.511 1.00 0.00 H new ATOM 0 HH22 ARG B 4 4.539 -14.678 -8.151 1.00 0.00 H new ATOM 478 N ILE B 5 0.231 -7.433 -6.343 1.00 0.00 N ATOM 479 CA ILE B 5 -0.143 -6.368 -5.367 1.00 0.00 C ATOM 480 C ILE B 5 0.481 -5.030 -5.776 1.00 0.00 C ATOM 481 O ILE B 5 1.454 -4.586 -5.202 1.00 0.00 O ATOM 482 CB ILE B 5 0.431 -6.841 -4.031 1.00 0.00 C ATOM 483 CG1 ILE B 5 0.160 -5.781 -2.959 1.00 0.00 C ATOM 484 CG2 ILE B 5 1.940 -7.051 -4.168 1.00 0.00 C ATOM 485 CD1 ILE B 5 0.244 -6.425 -1.573 1.00 0.00 C ATOM 0 H ILE B 5 1.174 -7.358 -6.725 1.00 0.00 H new ATOM 0 HA ILE B 5 -1.221 -6.212 -5.318 1.00 0.00 H new ATOM 0 HB ILE B 5 -0.041 -7.781 -3.745 1.00 0.00 H new ATOM 0 HG12 ILE B 5 0.886 -4.972 -3.041 1.00 0.00 H new ATOM 0 HG13 ILE B 5 -0.826 -5.341 -3.108 1.00 0.00 H new ATOM 0 HG21 ILE B 5 2.348 -7.388 -3.215 1.00 0.00 H new ATOM 0 HG22 ILE B 5 2.135 -7.803 -4.933 1.00 0.00 H new ATOM 0 HG23 ILE B 5 2.414 -6.112 -4.454 1.00 0.00 H new ATOM 0 HD11 ILE B 5 0.051 -5.671 -0.809 1.00 0.00 H new ATOM 0 HD12 ILE B 5 -0.499 -7.219 -1.495 1.00 0.00 H new ATOM 0 HD13 ILE B 5 1.239 -6.844 -1.426 1.00 0.00 H new ATOM 497 N ILE B 6 -0.075 -4.386 -6.765 1.00 0.00 N ATOM 498 CA ILE B 6 0.484 -3.077 -7.211 1.00 0.00 C ATOM 499 C ILE B 6 -0.478 -1.942 -6.847 1.00 0.00 C ATOM 500 O ILE B 6 -1.570 -2.174 -6.370 1.00 0.00 O ATOM 501 CB ILE B 6 0.619 -3.201 -8.728 1.00 0.00 C ATOM 502 CG1 ILE B 6 1.254 -1.926 -9.288 1.00 0.00 C ATOM 503 CG2 ILE B 6 -0.764 -3.397 -9.351 1.00 0.00 C ATOM 504 CD1 ILE B 6 2.003 -2.253 -10.580 1.00 0.00 C ATOM 0 H ILE B 6 -0.892 -4.709 -7.284 1.00 0.00 H new ATOM 0 HA ILE B 6 1.438 -2.850 -6.735 1.00 0.00 H new ATOM 0 HB ILE B 6 1.249 -4.058 -8.967 1.00 0.00 H new ATOM 0 HG12 ILE B 6 0.485 -1.178 -9.481 1.00 0.00 H new ATOM 0 HG13 ILE B 6 1.939 -1.497 -8.557 1.00 0.00 H new ATOM 0 HG21 ILE B 6 -0.666 -3.485 -10.433 1.00 0.00 H new ATOM 0 HG22 ILE B 6 -1.217 -4.305 -8.952 1.00 0.00 H new ATOM 0 HG23 ILE B 6 -1.395 -2.541 -9.112 1.00 0.00 H new ATOM 0 HD11 ILE B 6 2.455 -1.345 -10.978 1.00 0.00 H new ATOM 0 HD12 ILE B 6 2.783 -2.986 -10.373 1.00 0.00 H new ATOM 0 HD13 ILE B 6 1.306 -2.662 -11.311 1.00 0.00 H new ATOM 516 N ARG B 7 -0.080 -0.717 -7.064 1.00 0.00 N ATOM 517 CA ARG B 7 -0.978 0.425 -6.725 1.00 0.00 C ATOM 518 C ARG B 7 -0.470 1.717 -7.371 1.00 0.00 C ATOM 519 O ARG B 7 0.574 2.228 -7.017 1.00 0.00 O ATOM 520 CB ARG B 7 -0.921 0.531 -5.200 1.00 0.00 C ATOM 521 CG ARG B 7 -1.806 1.688 -4.734 1.00 0.00 C ATOM 522 CD ARG B 7 -0.989 2.630 -3.846 1.00 0.00 C ATOM 523 NE ARG B 7 -1.804 2.795 -2.609 1.00 0.00 N ATOM 524 CZ ARG B 7 -1.356 2.347 -1.469 1.00 0.00 C ATOM 525 NH1 ARG B 7 -0.940 1.115 -1.369 1.00 0.00 N ATOM 526 NH2 ARG B 7 -1.323 3.133 -0.427 1.00 0.00 N ATOM 0 H ARG B 7 0.824 -0.458 -7.460 1.00 0.00 H new ATOM 0 HA ARG B 7 -1.994 0.271 -7.089 1.00 0.00 H new ATOM 0 HB2 ARG B 7 -1.256 -0.402 -4.747 1.00 0.00 H new ATOM 0 HB3 ARG B 7 0.107 0.692 -4.874 1.00 0.00 H new ATOM 0 HG2 ARG B 7 -2.197 2.230 -5.595 1.00 0.00 H new ATOM 0 HG3 ARG B 7 -2.664 1.304 -4.182 1.00 0.00 H new ATOM 0 HD2 ARG B 7 -0.009 2.209 -3.620 1.00 0.00 H new ATOM 0 HD3 ARG B 7 -0.819 3.588 -4.338 1.00 0.00 H new ATOM 0 HE ARG B 7 -2.712 3.258 -2.654 1.00 0.00 H new ATOM 0 HH11 ARG B 7 -0.965 0.501 -2.183 1.00 0.00 H new ATOM 0 HH12 ARG B 7 -0.590 0.766 -0.477 1.00 0.00 H new ATOM 0 HH21 ARG B 7 -1.648 4.097 -0.505 1.00 0.00 H new ATOM 0 HH22 ARG B 7 -0.973 2.783 0.465 1.00 0.00 H new ATOM 540 N TYR B 8 -1.205 2.250 -8.310 1.00 0.00 N ATOM 541 CA TYR B 8 -0.773 3.514 -8.978 1.00 0.00 C ATOM 542 C TYR B 8 -1.551 4.701 -8.401 1.00 0.00 C ATOM 543 O TYR B 8 -2.767 4.714 -8.404 1.00 0.00 O ATOM 544 CB TYR B 8 -1.122 3.324 -10.456 1.00 0.00 C ATOM 545 CG TYR B 8 -0.240 2.256 -11.056 1.00 0.00 C ATOM 546 CD1 TYR B 8 -0.609 0.910 -10.964 1.00 0.00 C ATOM 547 CD2 TYR B 8 0.945 2.615 -11.709 1.00 0.00 C ATOM 548 CE1 TYR B 8 0.206 -0.079 -11.526 1.00 0.00 C ATOM 549 CE2 TYR B 8 1.762 1.626 -12.269 1.00 0.00 C ATOM 550 CZ TYR B 8 1.392 0.279 -12.178 1.00 0.00 C ATOM 551 OH TYR B 8 2.197 -0.696 -12.732 1.00 0.00 O ATOM 0 H TYR B 8 -2.088 1.864 -8.645 1.00 0.00 H new ATOM 0 HA TYR B 8 0.288 3.717 -8.831 1.00 0.00 H new ATOM 0 HB2 TYR B 8 -2.170 3.043 -10.558 1.00 0.00 H new ATOM 0 HB3 TYR B 8 -0.990 4.263 -10.994 1.00 0.00 H new ATOM 0 HD1 TYR B 8 -1.523 0.634 -10.459 1.00 0.00 H new ATOM 0 HD2 TYR B 8 1.229 3.655 -11.781 1.00 0.00 H new ATOM 0 HE1 TYR B 8 -0.080 -1.118 -11.457 1.00 0.00 H new ATOM 0 HE2 TYR B 8 2.677 1.902 -12.771 1.00 0.00 H new ATOM 0 HH TYR B 8 2.980 -0.277 -13.147 1.00 0.00 H new ATOM 561 N PHE B 9 -0.869 5.694 -7.899 1.00 0.00 N ATOM 562 CA PHE B 9 -1.594 6.865 -7.322 1.00 0.00 C ATOM 563 C PHE B 9 -0.763 8.146 -7.461 1.00 0.00 C ATOM 564 O PHE B 9 0.061 8.452 -6.623 1.00 0.00 O ATOM 565 CB PHE B 9 -1.789 6.509 -5.847 1.00 0.00 C ATOM 566 CG PHE B 9 -2.172 7.745 -5.070 1.00 0.00 C ATOM 567 CD1 PHE B 9 -3.267 8.517 -5.476 1.00 0.00 C ATOM 568 CD2 PHE B 9 -1.431 8.120 -3.942 1.00 0.00 C ATOM 569 CE1 PHE B 9 -3.621 9.662 -4.755 1.00 0.00 C ATOM 570 CE2 PHE B 9 -1.787 9.265 -3.219 1.00 0.00 C ATOM 571 CZ PHE B 9 -2.881 10.037 -3.627 1.00 0.00 C ATOM 0 H PHE B 9 0.149 5.747 -7.863 1.00 0.00 H new ATOM 0 HA PHE B 9 -2.538 7.055 -7.833 1.00 0.00 H new ATOM 0 HB2 PHE B 9 -2.565 5.750 -5.746 1.00 0.00 H new ATOM 0 HB3 PHE B 9 -0.871 6.083 -5.442 1.00 0.00 H new ATOM 0 HD1 PHE B 9 -3.838 8.228 -6.346 1.00 0.00 H new ATOM 0 HD2 PHE B 9 -0.585 7.526 -3.630 1.00 0.00 H new ATOM 0 HE1 PHE B 9 -4.466 10.257 -5.069 1.00 0.00 H new ATOM 0 HE2 PHE B 9 -1.218 9.552 -2.347 1.00 0.00 H new ATOM 0 HZ PHE B 9 -3.154 10.922 -3.072 1.00 0.00 H new ATOM 581 N TYR B 10 -0.976 8.906 -8.504 1.00 0.00 N ATOM 582 CA TYR B 10 -0.198 10.170 -8.665 1.00 0.00 C ATOM 583 C TYR B 10 -0.747 11.240 -7.713 1.00 0.00 C ATOM 584 O TYR B 10 -0.285 11.412 -6.603 1.00 0.00 O ATOM 585 CB TYR B 10 -0.435 10.632 -10.104 1.00 0.00 C ATOM 586 CG TYR B 10 -0.045 12.086 -10.240 1.00 0.00 C ATOM 587 CD1 TYR B 10 0.996 12.602 -9.458 1.00 0.00 C ATOM 588 CD2 TYR B 10 -0.719 12.914 -11.142 1.00 0.00 C ATOM 589 CE1 TYR B 10 1.361 13.948 -9.578 1.00 0.00 C ATOM 590 CE2 TYR B 10 -0.354 14.259 -11.262 1.00 0.00 C ATOM 591 CZ TYR B 10 0.686 14.777 -10.481 1.00 0.00 C ATOM 592 OH TYR B 10 1.045 16.103 -10.600 1.00 0.00 O ATOM 0 H TYR B 10 -1.649 8.709 -9.245 1.00 0.00 H new ATOM 0 HA TYR B 10 0.859 10.014 -8.448 1.00 0.00 H new ATOM 0 HB2 TYR B 10 0.149 10.022 -10.793 1.00 0.00 H new ATOM 0 HB3 TYR B 10 -1.483 10.500 -10.371 1.00 0.00 H new ATOM 0 HD1 TYR B 10 1.517 11.961 -8.762 1.00 0.00 H new ATOM 0 HD2 TYR B 10 -1.521 12.516 -11.746 1.00 0.00 H new ATOM 0 HE1 TYR B 10 2.163 14.346 -8.974 1.00 0.00 H new ATOM 0 HE2 TYR B 10 -0.875 14.899 -11.958 1.00 0.00 H new ATOM 0 HH TYR B 10 0.478 16.537 -11.271 1.00 0.00 H new ATOM 602 N ASN B 11 -1.745 11.962 -8.177 1.00 0.00 N ATOM 603 CA ASN B 11 -2.381 13.046 -7.376 1.00 0.00 C ATOM 604 C ASN B 11 -3.146 13.973 -8.330 1.00 0.00 C ATOM 605 O ASN B 11 -4.341 13.854 -8.498 1.00 0.00 O ATOM 606 CB ASN B 11 -1.227 13.796 -6.697 1.00 0.00 C ATOM 607 CG ASN B 11 -1.692 15.193 -6.279 1.00 0.00 C ATOM 608 OD1 ASN B 11 -1.289 16.180 -6.861 1.00 0.00 O ATOM 609 ND2 ASN B 11 -2.530 15.318 -5.287 1.00 0.00 N ATOM 0 H ASN B 11 -2.151 11.836 -9.104 1.00 0.00 H new ATOM 0 HA ASN B 11 -3.085 12.668 -6.634 1.00 0.00 H new ATOM 0 HB2 ASN B 11 -0.884 13.241 -5.824 1.00 0.00 H new ATOM 0 HB3 ASN B 11 -0.380 13.873 -7.379 1.00 0.00 H new ATOM 0 HD21 ASN B 11 -2.847 16.244 -5.000 1.00 0.00 H new ATOM 0 HD22 ASN B 11 -2.869 14.489 -4.798 1.00 0.00 H new ATOM 711 N GLN B 18 3.362 7.534 -8.076 1.00 0.00 N ATOM 712 CA GLN B 18 3.344 6.770 -6.798 1.00 0.00 C ATOM 713 C GLN B 18 2.885 5.337 -7.074 1.00 0.00 C ATOM 714 O GLN B 18 1.829 4.916 -6.642 1.00 0.00 O ATOM 715 CB GLN B 18 2.337 7.499 -5.907 1.00 0.00 C ATOM 716 CG GLN B 18 2.898 7.609 -4.487 1.00 0.00 C ATOM 717 CD GLN B 18 1.769 7.959 -3.517 1.00 0.00 C ATOM 718 OE1 GLN B 18 1.297 7.113 -2.785 1.00 0.00 O ATOM 719 NE2 GLN B 18 1.312 9.181 -3.480 1.00 0.00 N ATOM 0 HA GLN B 18 4.325 6.715 -6.325 1.00 0.00 H new ATOM 0 HB2 GLN B 18 2.134 8.492 -6.307 1.00 0.00 H new ATOM 0 HB3 GLN B 18 1.390 6.960 -5.894 1.00 0.00 H new ATOM 0 HG2 GLN B 18 3.364 6.668 -4.195 1.00 0.00 H new ATOM 0 HG3 GLN B 18 3.674 8.374 -4.450 1.00 0.00 H new ATOM 0 HE21 GLN B 18 1.708 9.892 -4.095 1.00 0.00 H new ATOM 0 HE22 GLN B 18 0.559 9.425 -2.837 1.00 0.00 H new ATOM 728 N THR B 19 3.669 4.589 -7.803 1.00 0.00 N ATOM 729 CA THR B 19 3.281 3.186 -8.123 1.00 0.00 C ATOM 730 C THR B 19 4.069 2.202 -7.256 1.00 0.00 C ATOM 731 O THR B 19 5.230 2.409 -6.965 1.00 0.00 O ATOM 732 CB THR B 19 3.642 3.006 -9.598 1.00 0.00 C ATOM 733 OG1 THR B 19 2.797 3.826 -10.393 1.00 0.00 O ATOM 734 CG2 THR B 19 3.457 1.541 -9.995 1.00 0.00 C ATOM 0 H THR B 19 4.563 4.890 -8.191 1.00 0.00 H new ATOM 0 HA THR B 19 2.225 2.997 -7.932 1.00 0.00 H new ATOM 0 HB THR B 19 4.681 3.293 -9.757 1.00 0.00 H new ATOM 0 HG1 THR B 19 1.929 3.386 -10.510 1.00 0.00 H new ATOM 0 HG21 THR B 19 3.715 1.414 -11.046 1.00 0.00 H new ATOM 0 HG22 THR B 19 4.106 0.914 -9.384 1.00 0.00 H new ATOM 0 HG23 THR B 19 2.418 1.250 -9.838 1.00 0.00 H new ATOM 742 N PHE B 20 3.448 1.131 -6.848 1.00 0.00 N ATOM 743 CA PHE B 20 4.165 0.131 -6.005 1.00 0.00 C ATOM 744 C PHE B 20 4.556 -1.085 -6.850 1.00 0.00 C ATOM 745 O PHE B 20 3.723 -1.720 -7.463 1.00 0.00 O ATOM 746 CB PHE B 20 3.160 -0.268 -4.920 1.00 0.00 C ATOM 747 CG PHE B 20 2.956 0.877 -3.947 1.00 0.00 C ATOM 748 CD1 PHE B 20 3.653 2.084 -4.111 1.00 0.00 C ATOM 749 CD2 PHE B 20 2.064 0.727 -2.879 1.00 0.00 C ATOM 750 CE1 PHE B 20 3.456 3.134 -3.208 1.00 0.00 C ATOM 751 CE2 PHE B 20 1.868 1.779 -1.976 1.00 0.00 C ATOM 752 CZ PHE B 20 2.563 2.983 -2.141 1.00 0.00 C ATOM 0 H PHE B 20 2.477 0.904 -7.061 1.00 0.00 H new ATOM 0 HA PHE B 20 5.085 0.532 -5.579 1.00 0.00 H new ATOM 0 HB2 PHE B 20 2.209 -0.540 -5.378 1.00 0.00 H new ATOM 0 HB3 PHE B 20 3.520 -1.148 -4.387 1.00 0.00 H new ATOM 0 HD1 PHE B 20 4.342 2.202 -4.935 1.00 0.00 H new ATOM 0 HD2 PHE B 20 1.526 -0.201 -2.751 1.00 0.00 H new ATOM 0 HE1 PHE B 20 3.994 4.062 -3.334 1.00 0.00 H new ATOM 0 HE2 PHE B 20 1.180 1.662 -1.152 1.00 0.00 H new ATOM 0 HZ PHE B 20 2.410 3.795 -1.445 1.00 0.00 H new ATOM 762 N VAL B 21 5.819 -1.412 -6.889 1.00 0.00 N ATOM 763 CA VAL B 21 6.260 -2.584 -7.699 1.00 0.00 C ATOM 764 C VAL B 21 6.226 -3.857 -6.849 1.00 0.00 C ATOM 765 O VAL B 21 6.795 -3.916 -5.777 1.00 0.00 O ATOM 766 CB VAL B 21 7.693 -2.259 -8.120 1.00 0.00 C ATOM 767 CG1 VAL B 21 8.203 -3.340 -9.074 1.00 0.00 C ATOM 768 CG2 VAL B 21 7.719 -0.902 -8.827 1.00 0.00 C ATOM 0 H VAL B 21 6.564 -0.919 -6.396 1.00 0.00 H new ATOM 0 HA VAL B 21 5.613 -2.758 -8.559 1.00 0.00 H new ATOM 0 HB VAL B 21 8.332 -2.223 -7.238 1.00 0.00 H new ATOM 0 HG11 VAL B 21 9.225 -3.108 -9.374 1.00 0.00 H new ATOM 0 HG12 VAL B 21 8.183 -4.307 -8.572 1.00 0.00 H new ATOM 0 HG13 VAL B 21 7.565 -3.376 -9.957 1.00 0.00 H new ATOM 0 HG21 VAL B 21 8.740 -0.668 -9.128 1.00 0.00 H new ATOM 0 HG22 VAL B 21 7.080 -0.939 -9.709 1.00 0.00 H new ATOM 0 HG23 VAL B 21 7.355 -0.131 -8.148 1.00 0.00 H new