USER MOD reduce.3.24.130724 H: found=0, std=0, add=259, rem=0, adj=8 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 X(o=0,f=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 GLN :FLIP amide:sc= -1.24 F(o=-1.8,f=-1.2) 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= -1.21 USER MOD Single : B 10 TYR OH : rot 180:sc= 0 USER MOD Single : B 11 ASN : amide:sc= -4.27 K(o=-4.3,f=-4.9!) USER MOD Single : B 18 GLN : amide:sc= -0.198 X(o=-0.2,f=-0.023) USER MOD Single : B 19 THR OG1 : rot 180:sc=-0.00105 USER MOD ----------------------------------------------------------------- ATOM 76 N ILE A 5 -8.628 -6.263 -5.336 1.00 0.00 N ATOM 77 CA ILE A 5 -7.873 -5.825 -6.547 1.00 0.00 C ATOM 78 C ILE A 5 -8.476 -4.530 -7.109 1.00 0.00 C ATOM 79 O ILE A 5 -9.492 -4.057 -6.639 1.00 0.00 O ATOM 80 CB ILE A 5 -8.041 -6.981 -7.537 1.00 0.00 C ATOM 81 CG1 ILE A 5 -7.087 -8.115 -7.155 1.00 0.00 C ATOM 82 CG2 ILE A 5 -7.723 -6.508 -8.956 1.00 0.00 C ATOM 83 CD1 ILE A 5 -7.038 -9.147 -8.284 1.00 0.00 C ATOM 0 HA ILE A 5 -6.825 -5.612 -6.338 1.00 0.00 H new ATOM 0 HB ILE A 5 -9.071 -7.335 -7.502 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -6.089 -7.717 -6.969 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -7.419 -8.588 -6.231 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -7.846 -7.338 -9.652 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -8.401 -5.700 -9.231 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -6.695 -6.148 -8.998 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -6.358 -9.954 -8.010 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -8.036 -9.554 -8.449 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -6.685 -8.670 -9.198 1.00 0.00 H new ATOM 95 N ILE A 6 -7.851 -3.956 -8.104 1.00 0.00 N ATOM 96 CA ILE A 6 -8.373 -2.692 -8.705 1.00 0.00 C ATOM 97 C ILE A 6 -8.907 -1.756 -7.617 1.00 0.00 C ATOM 98 O ILE A 6 -9.966 -1.177 -7.745 1.00 0.00 O ATOM 99 CB ILE A 6 -9.496 -3.128 -9.653 1.00 0.00 C ATOM 100 CG1 ILE A 6 -9.950 -1.928 -10.490 1.00 0.00 C ATOM 101 CG2 ILE A 6 -10.685 -3.663 -8.853 1.00 0.00 C ATOM 102 CD1 ILE A 6 -10.226 -2.381 -11.924 1.00 0.00 C ATOM 0 H ILE A 6 -6.995 -4.311 -8.529 1.00 0.00 H new ATOM 0 HA ILE A 6 -7.594 -2.139 -9.231 1.00 0.00 H new ATOM 0 HB ILE A 6 -9.122 -3.916 -10.306 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -10.849 -1.488 -10.057 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -9.182 -1.155 -10.483 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -11.476 -3.969 -9.538 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -10.368 -4.520 -8.259 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -11.060 -2.882 -8.192 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -10.549 -1.527 -12.520 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -9.317 -2.800 -12.354 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -11.009 -3.139 -11.922 1.00 0.00 H new ATOM 114 N ARG A 7 -8.171 -1.596 -6.552 1.00 0.00 N ATOM 115 CA ARG A 7 -8.627 -0.689 -5.461 1.00 0.00 C ATOM 116 C ARG A 7 -8.459 0.771 -5.891 1.00 0.00 C ATOM 117 O ARG A 7 -7.534 1.445 -5.485 1.00 0.00 O ATOM 118 CB ARG A 7 -7.713 -1.005 -4.276 1.00 0.00 C ATOM 119 CG ARG A 7 -8.554 -1.512 -3.102 1.00 0.00 C ATOM 120 CD ARG A 7 -7.642 -2.198 -2.082 1.00 0.00 C ATOM 121 NE ARG A 7 -6.590 -1.191 -1.766 1.00 0.00 N ATOM 122 CZ ARG A 7 -6.179 -1.041 -0.536 1.00 0.00 C ATOM 123 NH1 ARG A 7 -6.359 -1.998 0.333 1.00 0.00 N ATOM 124 NH2 ARG A 7 -5.586 0.064 -0.177 1.00 0.00 N ATOM 0 H ARG A 7 -7.274 -2.054 -6.390 1.00 0.00 H new ATOM 0 HA ARG A 7 -9.679 -0.833 -5.214 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -6.977 -1.757 -4.561 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -7.160 -0.113 -3.982 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -9.082 -0.682 -2.633 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -9.311 -2.211 -3.458 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -8.195 -2.484 -1.188 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -7.206 -3.109 -2.492 1.00 0.00 H new ATOM 0 HE ARG A 7 -6.191 -0.619 -2.510 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -6.821 -2.863 0.051 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -6.038 -1.881 1.294 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -5.444 0.811 -0.857 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -5.265 0.181 0.784 1.00 0.00 H new ATOM 138 N TYR A 8 -9.343 1.262 -6.717 1.00 0.00 N ATOM 139 CA TYR A 8 -9.228 2.676 -7.176 1.00 0.00 C ATOM 140 C TYR A 8 -10.307 3.539 -6.518 1.00 0.00 C ATOM 141 O TYR A 8 -11.248 3.038 -5.934 1.00 0.00 O ATOM 142 CB TYR A 8 -9.436 2.619 -8.689 1.00 0.00 C ATOM 143 CG TYR A 8 -10.849 2.177 -8.987 1.00 0.00 C ATOM 144 CD1 TYR A 8 -11.897 3.103 -8.930 1.00 0.00 C ATOM 145 CD2 TYR A 8 -11.111 0.843 -9.317 1.00 0.00 C ATOM 146 CE1 TYR A 8 -13.208 2.694 -9.205 1.00 0.00 C ATOM 147 CE2 TYR A 8 -12.421 0.434 -9.592 1.00 0.00 C ATOM 148 CZ TYR A 8 -13.470 1.359 -9.536 1.00 0.00 C ATOM 149 OH TYR A 8 -14.761 0.955 -9.807 1.00 0.00 O ATOM 0 H TYR A 8 -10.138 0.746 -7.093 1.00 0.00 H new ATOM 0 HA TYR A 8 -8.267 3.117 -6.912 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -9.249 3.598 -9.130 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -8.725 1.926 -9.139 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -11.695 4.133 -8.674 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -10.302 0.129 -9.360 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -14.017 3.408 -9.162 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -12.623 -0.596 -9.848 1.00 0.00 H new ATOM 0 HH TYR A 8 -14.767 -0.002 -10.020 1.00 0.00 H new ATOM 159 N PHE A 9 -10.178 4.834 -6.611 1.00 0.00 N ATOM 160 CA PHE A 9 -11.196 5.733 -5.993 1.00 0.00 C ATOM 161 C PHE A 9 -11.298 7.037 -6.790 1.00 0.00 C ATOM 162 O PHE A 9 -10.798 7.142 -7.892 1.00 0.00 O ATOM 163 CB PHE A 9 -10.679 6.004 -4.580 1.00 0.00 C ATOM 164 CG PHE A 9 -10.328 4.696 -3.915 1.00 0.00 C ATOM 165 CD1 PHE A 9 -11.344 3.841 -3.472 1.00 0.00 C ATOM 166 CD2 PHE A 9 -8.985 4.337 -3.741 1.00 0.00 C ATOM 167 CE1 PHE A 9 -11.017 2.627 -2.855 1.00 0.00 C ATOM 168 CE2 PHE A 9 -8.659 3.123 -3.125 1.00 0.00 C ATOM 169 CZ PHE A 9 -9.675 2.268 -2.682 1.00 0.00 C ATOM 0 H PHE A 9 -9.412 5.309 -7.088 1.00 0.00 H new ATOM 0 HA PHE A 9 -12.191 5.288 -5.982 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -9.803 6.651 -4.619 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -11.437 6.529 -3.998 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -12.379 4.117 -3.606 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -8.201 4.997 -4.082 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -11.801 1.967 -2.512 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -7.624 2.846 -2.992 1.00 0.00 H new ATOM 0 HZ PHE A 9 -9.424 1.331 -2.207 1.00 0.00 H new ATOM 179 N TYR A 10 -11.940 8.031 -6.240 1.00 0.00 N ATOM 180 CA TYR A 10 -12.071 9.326 -6.970 1.00 0.00 C ATOM 181 C TYR A 10 -11.701 10.492 -6.050 1.00 0.00 C ATOM 182 O TYR A 10 -12.222 10.626 -4.961 1.00 0.00 O ATOM 183 CB TYR A 10 -13.545 9.405 -7.372 1.00 0.00 C ATOM 184 CG TYR A 10 -13.766 10.622 -8.237 1.00 0.00 C ATOM 185 CD1 TYR A 10 -13.292 10.639 -9.555 1.00 0.00 C ATOM 186 CD2 TYR A 10 -14.444 11.733 -7.723 1.00 0.00 C ATOM 187 CE1 TYR A 10 -13.496 11.767 -10.358 1.00 0.00 C ATOM 188 CE2 TYR A 10 -14.649 12.862 -8.525 1.00 0.00 C ATOM 189 CZ TYR A 10 -14.175 12.879 -9.843 1.00 0.00 C ATOM 190 OH TYR A 10 -14.377 13.991 -10.634 1.00 0.00 O ATOM 0 H TYR A 10 -12.379 8.004 -5.320 1.00 0.00 H new ATOM 0 HA TYR A 10 -11.409 9.383 -7.834 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -13.834 8.504 -7.913 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -14.173 9.459 -6.483 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -12.769 9.781 -9.952 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -14.809 11.719 -6.707 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -13.130 11.780 -11.374 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -15.172 13.719 -8.128 1.00 0.00 H new ATOM 0 HH TYR A 10 -14.865 14.671 -10.124 1.00 0.00 H new ATOM 200 N ASN A 11 -10.806 11.338 -6.481 1.00 0.00 N ATOM 201 CA ASN A 11 -10.403 12.496 -5.633 1.00 0.00 C ATOM 202 C ASN A 11 -10.628 13.808 -6.389 1.00 0.00 C ATOM 203 O ASN A 11 -9.766 14.276 -7.108 1.00 0.00 O ATOM 204 CB ASN A 11 -8.915 12.285 -5.354 1.00 0.00 C ATOM 205 CG ASN A 11 -8.730 11.777 -3.923 1.00 0.00 C ATOM 206 OD1 ASN A 11 -8.839 10.594 -3.667 1.00 0.00 O ATOM 207 ND2 ASN A 11 -8.451 12.627 -2.973 1.00 0.00 N ATOM 0 H ASN A 11 -10.336 11.278 -7.384 1.00 0.00 H new ATOM 0 HA ASN A 11 -10.984 12.556 -4.713 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -8.500 11.568 -6.062 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -8.372 13.220 -5.492 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -8.324 12.298 -2.016 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -8.359 13.620 -3.188 1.00 0.00 H new ATOM 214 N ALA A 12 -11.777 14.405 -6.233 1.00 0.00 N ATOM 215 CA ALA A 12 -12.056 15.686 -6.944 1.00 0.00 C ATOM 216 C ALA A 12 -11.042 16.755 -6.526 1.00 0.00 C ATOM 217 O ALA A 12 -10.629 17.576 -7.319 1.00 0.00 O ATOM 218 CB ALA A 12 -13.466 16.084 -6.507 1.00 0.00 C ATOM 0 H ALA A 12 -12.536 14.062 -5.644 1.00 0.00 H new ATOM 0 HA ALA A 12 -11.980 15.582 -8.026 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -13.746 17.021 -6.989 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -14.170 15.303 -6.795 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -13.489 16.212 -5.425 1.00 0.00 H new ATOM 224 N LYS A 13 -10.632 16.744 -5.286 1.00 0.00 N ATOM 225 CA LYS A 13 -9.642 17.757 -4.822 1.00 0.00 C ATOM 226 C LYS A 13 -8.432 17.744 -5.752 1.00 0.00 C ATOM 227 O LYS A 13 -8.210 18.664 -6.513 1.00 0.00 O ATOM 228 CB LYS A 13 -9.247 17.311 -3.413 1.00 0.00 C ATOM 229 CG LYS A 13 -8.995 18.542 -2.539 1.00 0.00 C ATOM 230 CD LYS A 13 -7.529 18.963 -2.661 1.00 0.00 C ATOM 231 CE LYS A 13 -7.428 20.489 -2.581 1.00 0.00 C ATOM 232 NZ LYS A 13 -6.206 20.834 -3.358 1.00 0.00 N ATOM 0 H LYS A 13 -10.939 16.079 -4.576 1.00 0.00 H new ATOM 0 HA LYS A 13 -10.042 18.771 -4.822 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -10.038 16.699 -2.979 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -8.351 16.692 -3.454 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -9.646 19.360 -2.848 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -9.235 18.318 -1.500 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -6.941 18.507 -1.865 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -7.115 18.609 -3.605 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -8.312 20.966 -3.003 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -7.347 20.826 -1.548 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -6.069 21.865 -3.350 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -5.379 20.371 -2.929 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -6.315 20.507 -4.339 1.00 0.00 H new ATOM 246 N ASP A 14 -7.660 16.696 -5.709 1.00 0.00 N ATOM 247 CA ASP A 14 -6.477 16.612 -6.605 1.00 0.00 C ATOM 248 C ASP A 14 -6.931 16.195 -8.006 1.00 0.00 C ATOM 249 O ASP A 14 -6.147 16.138 -8.933 1.00 0.00 O ATOM 250 CB ASP A 14 -5.584 15.539 -5.983 1.00 0.00 C ATOM 251 CG ASP A 14 -4.521 16.205 -5.106 1.00 0.00 C ATOM 252 OD1 ASP A 14 -4.003 17.231 -5.515 1.00 0.00 O ATOM 253 OD2 ASP A 14 -4.243 15.677 -4.042 1.00 0.00 O ATOM 0 H ASP A 14 -7.797 15.895 -5.093 1.00 0.00 H new ATOM 0 HA ASP A 14 -5.951 17.562 -6.703 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -6.184 14.852 -5.387 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -5.107 14.949 -6.766 1.00 0.00 H new ATOM 258 N GLY A 15 -8.197 15.903 -8.167 1.00 0.00 N ATOM 259 CA GLY A 15 -8.702 15.491 -9.508 1.00 0.00 C ATOM 260 C GLY A 15 -7.916 14.276 -10.003 1.00 0.00 C ATOM 261 O GLY A 15 -7.285 14.313 -11.041 1.00 0.00 O ATOM 0 H GLY A 15 -8.900 15.933 -7.428 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -9.764 15.250 -9.450 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -8.600 16.315 -10.215 1.00 0.00 H new ATOM 265 N LEU A 16 -7.950 13.198 -9.269 1.00 0.00 N ATOM 266 CA LEU A 16 -7.205 11.979 -9.697 1.00 0.00 C ATOM 267 C LEU A 16 -7.914 10.717 -9.189 1.00 0.00 C ATOM 268 O LEU A 16 -8.226 10.595 -8.022 1.00 0.00 O ATOM 269 CB LEU A 16 -5.819 12.116 -9.060 1.00 0.00 C ATOM 270 CG LEU A 16 -5.119 10.749 -8.965 1.00 0.00 C ATOM 271 CD1 LEU A 16 -5.547 10.050 -7.675 1.00 0.00 C ATOM 272 CD2 LEU A 16 -5.482 9.861 -10.169 1.00 0.00 C ATOM 0 H LEU A 16 -8.461 13.108 -8.391 1.00 0.00 H new ATOM 0 HA LEU A 16 -7.145 11.891 -10.782 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.210 12.801 -9.650 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -5.913 12.550 -8.065 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.041 10.911 -8.965 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.053 9.081 -7.605 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -5.267 10.663 -6.819 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -6.627 9.906 -7.680 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.975 8.900 -10.079 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -6.560 9.701 -10.192 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -5.168 10.352 -11.091 1.00 0.00 H new ATOM 297 N GLN A 18 -7.289 7.473 -8.045 1.00 0.00 N ATOM 298 CA GLN A 18 -6.239 6.498 -7.622 1.00 0.00 C ATOM 299 C GLN A 18 -6.503 5.114 -8.220 1.00 0.00 C ATOM 300 O GLN A 18 -7.626 4.652 -8.274 1.00 0.00 O ATOM 301 CB GLN A 18 -6.343 6.449 -6.098 1.00 0.00 C ATOM 302 CG GLN A 18 -4.960 6.666 -5.484 1.00 0.00 C ATOM 303 CD GLN A 18 -4.652 5.531 -4.505 1.00 0.00 C ATOM 304 OE1 GLN A 18 -3.522 4.887 -4.607 1.00 0.00 O flip ATOM 305 NE2 GLN A 18 -5.447 5.228 -3.639 1.00 0.00 N flip ATOM 0 HA GLN A 18 -5.247 6.796 -7.962 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -7.033 7.215 -5.745 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -6.746 5.487 -5.781 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -4.204 6.699 -6.268 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -4.926 7.625 -4.967 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -6.331 5.731 -3.559 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -5.231 4.470 -2.991 1.00 0.00 H new ATOM 314 N THR A 19 -5.470 4.448 -8.657 1.00 0.00 N ATOM 315 CA THR A 19 -5.642 3.088 -9.242 1.00 0.00 C ATOM 316 C THR A 19 -4.767 2.086 -8.484 1.00 0.00 C ATOM 317 O THR A 19 -3.836 1.523 -9.026 1.00 0.00 O ATOM 318 CB THR A 19 -5.181 3.216 -10.695 1.00 0.00 C ATOM 319 OG1 THR A 19 -5.842 4.315 -11.305 1.00 0.00 O ATOM 320 CG2 THR A 19 -5.515 1.931 -11.454 1.00 0.00 C ATOM 0 H THR A 19 -4.509 4.789 -8.634 1.00 0.00 H new ATOM 0 HA THR A 19 -6.670 2.732 -9.177 1.00 0.00 H new ATOM 0 HB THR A 19 -4.104 3.380 -10.721 1.00 0.00 H new ATOM 0 HG1 THR A 19 -5.546 4.399 -12.235 1.00 0.00 H new ATOM 0 HG21 THR A 19 -5.186 2.024 -12.489 1.00 0.00 H new ATOM 0 HG22 THR A 19 -5.006 1.089 -10.985 1.00 0.00 H new ATOM 0 HG23 THR A 19 -6.592 1.763 -11.429 1.00 0.00 H new ATOM 328 N PHE A 20 -5.056 1.869 -7.230 1.00 0.00 N ATOM 329 CA PHE A 20 -4.241 0.914 -6.425 1.00 0.00 C ATOM 330 C PHE A 20 -4.821 -0.498 -6.532 1.00 0.00 C ATOM 331 O PHE A 20 -5.933 -0.753 -6.114 1.00 0.00 O ATOM 332 CB PHE A 20 -4.349 1.438 -4.988 1.00 0.00 C ATOM 333 CG PHE A 20 -3.647 0.502 -4.026 1.00 0.00 C ATOM 334 CD1 PHE A 20 -2.830 -0.529 -4.505 1.00 0.00 C ATOM 335 CD2 PHE A 20 -3.816 0.674 -2.646 1.00 0.00 C ATOM 336 CE1 PHE A 20 -2.184 -1.387 -3.606 1.00 0.00 C ATOM 337 CE2 PHE A 20 -3.170 -0.183 -1.749 1.00 0.00 C ATOM 338 CZ PHE A 20 -2.354 -1.213 -2.228 1.00 0.00 C ATOM 0 H PHE A 20 -5.824 2.313 -6.726 1.00 0.00 H new ATOM 0 HA PHE A 20 -3.207 0.852 -6.765 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -3.908 2.433 -4.924 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -5.398 1.536 -4.709 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -2.698 -0.663 -5.568 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -4.446 1.469 -2.274 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -1.555 -2.183 -3.976 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -3.301 -0.049 -0.685 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.855 -1.874 -1.535 1.00 0.00 H new ATOM 348 N VAL A 21 -4.080 -1.421 -7.085 1.00 0.00 N ATOM 349 CA VAL A 21 -4.607 -2.810 -7.204 1.00 0.00 C ATOM 350 C VAL A 21 -3.987 -3.695 -6.119 1.00 0.00 C ATOM 351 O VAL A 21 -2.867 -4.151 -6.231 1.00 0.00 O ATOM 352 CB VAL A 21 -4.231 -3.286 -8.617 1.00 0.00 C ATOM 353 CG1 VAL A 21 -2.716 -3.220 -8.834 1.00 0.00 C ATOM 354 CG2 VAL A 21 -4.702 -4.729 -8.805 1.00 0.00 C ATOM 0 H VAL A 21 -3.141 -1.275 -7.456 1.00 0.00 H new ATOM 0 HA VAL A 21 -5.687 -2.858 -7.063 1.00 0.00 H new ATOM 0 HB VAL A 21 -4.715 -2.631 -9.342 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -2.477 -3.562 -9.841 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -2.375 -2.192 -8.710 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.216 -3.859 -8.106 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -4.437 -5.071 -9.806 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -4.221 -5.368 -8.064 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -5.784 -4.778 -8.679 1.00 0.00 H new ATOM 364 N TYR A 22 -4.712 -3.929 -5.058 1.00 0.00 N ATOM 365 CA TYR A 22 -4.172 -4.770 -3.953 1.00 0.00 C ATOM 366 C TYR A 22 -5.312 -5.543 -3.285 1.00 0.00 C ATOM 367 O TYR A 22 -6.165 -4.969 -2.640 1.00 0.00 O ATOM 368 CB TYR A 22 -3.518 -3.768 -2.987 1.00 0.00 C ATOM 369 CG TYR A 22 -3.677 -4.210 -1.546 1.00 0.00 C ATOM 370 CD1 TYR A 22 -3.468 -5.548 -1.187 1.00 0.00 C ATOM 371 CD2 TYR A 22 -4.033 -3.273 -0.568 1.00 0.00 C ATOM 372 CE1 TYR A 22 -3.616 -5.947 0.148 1.00 0.00 C ATOM 373 CE2 TYR A 22 -4.181 -3.672 0.766 1.00 0.00 C ATOM 374 CZ TYR A 22 -3.973 -5.008 1.123 1.00 0.00 C ATOM 375 OH TYR A 22 -4.118 -5.402 2.438 1.00 0.00 O ATOM 0 H TYR A 22 -5.656 -3.573 -4.910 1.00 0.00 H new ATOM 0 HA TYR A 22 -3.455 -5.518 -4.292 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -2.459 -3.669 -3.225 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -3.968 -2.784 -3.120 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -3.193 -6.272 -1.939 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -4.194 -2.241 -0.843 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -3.455 -6.978 0.425 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -4.456 -2.948 1.519 1.00 0.00 H new ATOM 0 HH TYR A 22 -4.367 -4.628 2.986 1.00 0.00 H new ATOM 385 N GLY A 23 -5.331 -6.837 -3.431 1.00 0.00 N ATOM 386 CA GLY A 23 -6.422 -7.633 -2.797 1.00 0.00 C ATOM 387 C GLY A 23 -5.849 -8.463 -1.646 1.00 0.00 C ATOM 388 O GLY A 23 -5.919 -8.076 -0.497 1.00 0.00 O ATOM 0 H GLY A 23 -4.644 -7.377 -3.958 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -7.202 -6.969 -2.426 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -6.885 -8.288 -3.536 1.00 0.00 H new ATOM 454 N ARG B 4 -0.315 -8.522 -1.497 1.00 0.00 N ATOM 455 CA ARG B 4 -0.650 -7.099 -1.779 1.00 0.00 C ATOM 456 C ARG B 4 -0.988 -6.904 -3.260 1.00 0.00 C ATOM 457 O ARG B 4 -2.145 -6.872 -3.626 1.00 0.00 O ATOM 458 CB ARG B 4 0.602 -6.310 -1.403 1.00 0.00 C ATOM 459 CG ARG B 4 0.321 -5.471 -0.156 1.00 0.00 C ATOM 460 CD ARG B 4 0.437 -6.353 1.088 1.00 0.00 C ATOM 461 NE ARG B 4 0.848 -5.427 2.180 1.00 0.00 N ATOM 462 CZ ARG B 4 0.755 -5.804 3.426 1.00 0.00 C ATOM 463 NH1 ARG B 4 0.880 -7.065 3.737 1.00 0.00 N ATOM 464 NH2 ARG B 4 0.537 -4.921 4.361 1.00 0.00 N ATOM 0 HA ARG B 4 -1.523 -6.769 -1.216 1.00 0.00 H new ATOM 0 HB2 ARG B 4 1.432 -6.992 -1.216 1.00 0.00 H new ATOM 0 HB3 ARG B 4 0.900 -5.664 -2.229 1.00 0.00 H new ATOM 0 HG2 ARG B 4 1.027 -4.643 -0.095 1.00 0.00 H new ATOM 0 HG3 ARG B 4 -0.677 -5.036 -0.215 1.00 0.00 H new ATOM 0 HD2 ARG B 4 -0.512 -6.838 1.318 1.00 0.00 H new ATOM 0 HD3 ARG B 4 1.173 -7.144 0.944 1.00 0.00 H new ATOM 0 HE ARG B 4 1.202 -4.498 1.954 1.00 0.00 H new ATOM 0 HH11 ARG B 4 1.050 -7.756 3.006 1.00 0.00 H new ATOM 0 HH12 ARG B 4 0.807 -7.360 4.711 1.00 0.00 H new ATOM 0 HH21 ARG B 4 0.439 -3.935 4.119 1.00 0.00 H new ATOM 0 HH22 ARG B 4 0.464 -5.216 5.335 1.00 0.00 H new ATOM 478 N ILE B 5 0.042 -6.775 -4.076 1.00 0.00 N ATOM 479 CA ILE B 5 -0.076 -6.565 -5.571 1.00 0.00 C ATOM 480 C ILE B 5 0.348 -5.134 -5.924 1.00 0.00 C ATOM 481 O ILE B 5 0.520 -4.296 -5.061 1.00 0.00 O ATOM 482 CB ILE B 5 -1.522 -6.828 -6.004 1.00 0.00 C ATOM 483 CG1 ILE B 5 -1.882 -8.288 -5.713 1.00 0.00 C ATOM 484 CG2 ILE B 5 -1.650 -6.577 -7.507 1.00 0.00 C ATOM 485 CD1 ILE B 5 -3.397 -8.429 -5.611 1.00 0.00 C ATOM 0 H ILE B 5 1.008 -6.808 -3.751 1.00 0.00 H new ATOM 0 HA ILE B 5 0.580 -7.258 -6.099 1.00 0.00 H new ATOM 0 HB ILE B 5 -2.193 -6.166 -5.457 1.00 0.00 H new ATOM 0 HG12 ILE B 5 -1.499 -8.933 -6.504 1.00 0.00 H new ATOM 0 HG13 ILE B 5 -1.413 -8.611 -4.784 1.00 0.00 H new ATOM 0 HG21 ILE B 5 -2.677 -6.763 -7.821 1.00 0.00 H new ATOM 0 HG22 ILE B 5 -1.385 -5.543 -7.727 1.00 0.00 H new ATOM 0 HG23 ILE B 5 -0.979 -7.246 -8.046 1.00 0.00 H new ATOM 0 HD11 ILE B 5 -3.653 -9.468 -5.404 1.00 0.00 H new ATOM 0 HD12 ILE B 5 -3.768 -7.796 -4.804 1.00 0.00 H new ATOM 0 HD13 ILE B 5 -3.855 -8.123 -6.552 1.00 0.00 H new ATOM 497 N ILE B 6 0.548 -4.859 -7.184 1.00 0.00 N ATOM 498 CA ILE B 6 0.997 -3.496 -7.605 1.00 0.00 C ATOM 499 C ILE B 6 0.011 -2.399 -7.177 1.00 0.00 C ATOM 500 O ILE B 6 -1.149 -2.644 -6.898 1.00 0.00 O ATOM 501 CB ILE B 6 1.078 -3.569 -9.128 1.00 0.00 C ATOM 502 CG1 ILE B 6 2.012 -4.712 -9.535 1.00 0.00 C ATOM 503 CG2 ILE B 6 1.624 -2.248 -9.675 1.00 0.00 C ATOM 504 CD1 ILE B 6 1.360 -5.532 -10.650 1.00 0.00 C ATOM 0 H ILE B 6 0.419 -5.523 -7.947 1.00 0.00 H new ATOM 0 HA ILE B 6 1.947 -3.234 -7.138 1.00 0.00 H new ATOM 0 HB ILE B 6 0.083 -3.748 -9.536 1.00 0.00 H new ATOM 0 HG12 ILE B 6 2.967 -4.312 -9.875 1.00 0.00 H new ATOM 0 HG13 ILE B 6 2.221 -5.349 -8.675 1.00 0.00 H new ATOM 0 HG21 ILE B 6 1.682 -2.300 -10.762 1.00 0.00 H new ATOM 0 HG22 ILE B 6 0.961 -1.433 -9.386 1.00 0.00 H new ATOM 0 HG23 ILE B 6 2.619 -2.069 -9.267 1.00 0.00 H new ATOM 0 HD11 ILE B 6 2.025 -6.346 -10.940 1.00 0.00 H new ATOM 0 HD12 ILE B 6 0.416 -5.944 -10.294 1.00 0.00 H new ATOM 0 HD13 ILE B 6 1.174 -4.891 -11.512 1.00 0.00 H new ATOM 516 N ARG B 7 0.479 -1.179 -7.144 1.00 0.00 N ATOM 517 CA ARG B 7 -0.399 -0.038 -6.761 1.00 0.00 C ATOM 518 C ARG B 7 -0.104 1.163 -7.658 1.00 0.00 C ATOM 519 O ARG B 7 0.966 1.739 -7.606 1.00 0.00 O ATOM 520 CB ARG B 7 -0.045 0.284 -5.309 1.00 0.00 C ATOM 521 CG ARG B 7 -0.853 1.496 -4.845 1.00 0.00 C ATOM 522 CD ARG B 7 -0.949 1.493 -3.318 1.00 0.00 C ATOM 523 NE ARG B 7 0.248 2.250 -2.857 1.00 0.00 N ATOM 524 CZ ARG B 7 0.208 3.552 -2.785 1.00 0.00 C ATOM 525 NH1 ARG B 7 -0.209 4.132 -1.693 1.00 0.00 N ATOM 526 NH2 ARG B 7 0.585 4.273 -3.805 1.00 0.00 N ATOM 0 H ARG B 7 1.441 -0.924 -7.368 1.00 0.00 H new ATOM 0 HA ARG B 7 -1.456 -0.279 -6.871 1.00 0.00 H new ATOM 0 HB2 ARG B 7 -0.259 -0.575 -4.672 1.00 0.00 H new ATOM 0 HB3 ARG B 7 1.022 0.489 -5.220 1.00 0.00 H new ATOM 0 HG2 ARG B 7 -0.378 2.415 -5.188 1.00 0.00 H new ATOM 0 HG3 ARG B 7 -1.851 1.470 -5.283 1.00 0.00 H new ATOM 0 HD2 ARG B 7 -1.870 1.967 -2.979 1.00 0.00 H new ATOM 0 HD3 ARG B 7 -0.949 0.477 -2.924 1.00 0.00 H new ATOM 0 HE ARG B 7 1.099 1.751 -2.598 1.00 0.00 H new ATOM 0 HH11 ARG B 7 -0.503 3.567 -0.896 1.00 0.00 H new ATOM 0 HH12 ARG B 7 -0.240 5.150 -1.636 1.00 0.00 H new ATOM 0 HH21 ARG B 7 0.911 3.819 -4.658 1.00 0.00 H new ATOM 0 HH22 ARG B 7 0.554 5.291 -3.749 1.00 0.00 H new ATOM 540 N TYR B 8 -1.042 1.542 -8.483 1.00 0.00 N ATOM 541 CA TYR B 8 -0.819 2.704 -9.388 1.00 0.00 C ATOM 542 C TYR B 8 -1.462 3.960 -8.794 1.00 0.00 C ATOM 543 O TYR B 8 -2.484 3.895 -8.141 1.00 0.00 O ATOM 544 CB TYR B 8 -1.499 2.314 -10.700 1.00 0.00 C ATOM 545 CG TYR B 8 -1.059 0.925 -11.097 1.00 0.00 C ATOM 546 CD1 TYR B 8 0.262 0.696 -11.498 1.00 0.00 C ATOM 547 CD2 TYR B 8 -1.973 -0.136 -11.061 1.00 0.00 C ATOM 548 CE1 TYR B 8 0.671 -0.592 -11.864 1.00 0.00 C ATOM 549 CE2 TYR B 8 -1.564 -1.424 -11.427 1.00 0.00 C ATOM 550 CZ TYR B 8 -0.243 -1.652 -11.828 1.00 0.00 C ATOM 551 OH TYR B 8 0.160 -2.922 -12.189 1.00 0.00 O ATOM 0 H TYR B 8 -1.955 1.095 -8.569 1.00 0.00 H new ATOM 0 HA TYR B 8 0.238 2.928 -9.531 1.00 0.00 H new ATOM 0 HB2 TYR B 8 -2.582 2.346 -10.585 1.00 0.00 H new ATOM 0 HB3 TYR B 8 -1.241 3.027 -11.483 1.00 0.00 H new ATOM 0 HD1 TYR B 8 0.967 1.514 -11.525 1.00 0.00 H new ATOM 0 HD2 TYR B 8 -2.993 0.039 -10.751 1.00 0.00 H new ATOM 0 HE1 TYR B 8 1.691 -0.768 -12.174 1.00 0.00 H new ATOM 0 HE2 TYR B 8 -2.269 -2.242 -11.400 1.00 0.00 H new ATOM 0 HH TYR B 8 -0.596 -3.541 -12.107 1.00 0.00 H new ATOM 561 N PHE B 9 -0.870 5.103 -9.011 1.00 0.00 N ATOM 562 CA PHE B 9 -1.450 6.357 -8.452 1.00 0.00 C ATOM 563 C PHE B 9 -1.325 7.501 -9.460 1.00 0.00 C ATOM 564 O PHE B 9 -0.812 8.557 -9.151 1.00 0.00 O ATOM 565 CB PHE B 9 -0.619 6.652 -7.203 1.00 0.00 C ATOM 566 CG PHE B 9 -1.464 7.393 -6.193 1.00 0.00 C ATOM 567 CD1 PHE B 9 -2.217 8.505 -6.587 1.00 0.00 C ATOM 568 CD2 PHE B 9 -1.491 6.966 -4.860 1.00 0.00 C ATOM 569 CE1 PHE B 9 -2.997 9.190 -5.648 1.00 0.00 C ATOM 570 CE2 PHE B 9 -2.269 7.652 -3.922 1.00 0.00 C ATOM 571 CZ PHE B 9 -3.023 8.764 -4.316 1.00 0.00 C ATOM 0 H PHE B 9 -0.012 5.222 -9.550 1.00 0.00 H new ATOM 0 HA PHE B 9 -2.511 6.253 -8.225 1.00 0.00 H new ATOM 0 HB2 PHE B 9 -0.251 5.721 -6.771 1.00 0.00 H new ATOM 0 HB3 PHE B 9 0.255 7.248 -7.468 1.00 0.00 H new ATOM 0 HD1 PHE B 9 -2.196 8.835 -7.615 1.00 0.00 H new ATOM 0 HD2 PHE B 9 -0.911 6.107 -4.556 1.00 0.00 H new ATOM 0 HE1 PHE B 9 -3.579 10.048 -5.952 1.00 0.00 H new ATOM 0 HE2 PHE B 9 -2.288 7.324 -2.893 1.00 0.00 H new ATOM 0 HZ PHE B 9 -3.625 9.293 -3.592 1.00 0.00 H new ATOM 581 N TYR B 10 -1.802 7.307 -10.659 1.00 0.00 N ATOM 582 CA TYR B 10 -1.723 8.398 -11.671 1.00 0.00 C ATOM 583 C TYR B 10 -2.352 9.663 -11.080 1.00 0.00 C ATOM 584 O TYR B 10 -2.686 9.693 -9.916 1.00 0.00 O ATOM 585 CB TYR B 10 -2.543 7.881 -12.858 1.00 0.00 C ATOM 586 CG TYR B 10 -2.259 8.715 -14.084 1.00 0.00 C ATOM 587 CD1 TYR B 10 -1.001 8.663 -14.695 1.00 0.00 C ATOM 588 CD2 TYR B 10 -3.259 9.542 -14.612 1.00 0.00 C ATOM 589 CE1 TYR B 10 -0.743 9.437 -15.833 1.00 0.00 C ATOM 590 CE2 TYR B 10 -3.001 10.315 -15.749 1.00 0.00 C ATOM 591 CZ TYR B 10 -1.743 10.262 -16.360 1.00 0.00 C ATOM 592 OH TYR B 10 -1.489 11.025 -17.482 1.00 0.00 O ATOM 0 H TYR B 10 -2.241 6.444 -10.981 1.00 0.00 H new ATOM 0 HA TYR B 10 -0.704 8.646 -11.967 1.00 0.00 H new ATOM 0 HB2 TYR B 10 -2.297 6.837 -13.053 1.00 0.00 H new ATOM 0 HB3 TYR B 10 -3.606 7.919 -12.620 1.00 0.00 H new ATOM 0 HD1 TYR B 10 -0.229 8.026 -14.289 1.00 0.00 H new ATOM 0 HD2 TYR B 10 -4.230 9.583 -14.141 1.00 0.00 H new ATOM 0 HE1 TYR B 10 0.228 9.397 -16.304 1.00 0.00 H new ATOM 0 HE2 TYR B 10 -3.772 10.953 -16.155 1.00 0.00 H new ATOM 0 HH TYR B 10 -2.290 11.539 -17.716 1.00 0.00 H new ATOM 602 N ASN B 11 -2.527 10.694 -11.867 1.00 0.00 N ATOM 603 CA ASN B 11 -3.153 11.954 -11.347 1.00 0.00 C ATOM 604 C ASN B 11 -3.070 13.048 -12.414 1.00 0.00 C ATOM 605 O ASN B 11 -2.127 13.114 -13.177 1.00 0.00 O ATOM 606 CB ASN B 11 -2.327 12.362 -10.124 1.00 0.00 C ATOM 607 CG ASN B 11 -2.898 13.654 -9.539 1.00 0.00 C ATOM 608 OD1 ASN B 11 -2.902 14.681 -10.189 1.00 0.00 O ATOM 609 ND2 ASN B 11 -3.386 13.647 -8.330 1.00 0.00 N ATOM 0 H ASN B 11 -2.263 10.720 -12.852 1.00 0.00 H new ATOM 0 HA ASN B 11 -4.203 11.807 -11.093 1.00 0.00 H new ATOM 0 HB2 ASN B 11 -2.348 11.570 -9.376 1.00 0.00 H new ATOM 0 HB3 ASN B 11 -1.284 12.506 -10.406 1.00 0.00 H new ATOM 0 HD21 ASN B 11 -3.771 14.503 -7.930 1.00 0.00 H new ATOM 0 HD22 ASN B 11 -3.383 12.786 -7.784 1.00 0.00 H new ATOM 711 N GLN B 18 2.629 7.048 -9.086 1.00 0.00 N ATOM 712 CA GLN B 18 3.262 6.152 -8.076 1.00 0.00 C ATOM 713 C GLN B 18 2.975 4.686 -8.413 1.00 0.00 C ATOM 714 O GLN B 18 1.865 4.320 -8.745 1.00 0.00 O ATOM 715 CB GLN B 18 2.613 6.530 -6.744 1.00 0.00 C ATOM 716 CG GLN B 18 3.701 6.770 -5.696 1.00 0.00 C ATOM 717 CD GLN B 18 3.204 7.789 -4.670 1.00 0.00 C ATOM 718 OE1 GLN B 18 3.205 7.526 -3.484 1.00 0.00 O ATOM 719 NE2 GLN B 18 2.775 8.952 -5.079 1.00 0.00 N ATOM 0 HA GLN B 18 4.346 6.266 -8.048 1.00 0.00 H new ATOM 0 HB2 GLN B 18 2.006 7.427 -6.865 1.00 0.00 H new ATOM 0 HB3 GLN B 18 1.945 5.735 -6.414 1.00 0.00 H new ATOM 0 HG2 GLN B 18 3.956 5.833 -5.200 1.00 0.00 H new ATOM 0 HG3 GLN B 18 4.609 7.134 -6.176 1.00 0.00 H new ATOM 0 HE21 GLN B 18 2.774 9.174 -6.075 1.00 0.00 H new ATOM 0 HE22 GLN B 18 2.441 9.639 -4.403 1.00 0.00 H new ATOM 728 N THR B 19 3.968 3.843 -8.325 1.00 0.00 N ATOM 729 CA THR B 19 3.751 2.400 -8.636 1.00 0.00 C ATOM 730 C THR B 19 4.440 1.528 -7.585 1.00 0.00 C ATOM 731 O THR B 19 5.559 1.786 -7.189 1.00 0.00 O ATOM 732 CB THR B 19 4.388 2.187 -10.009 1.00 0.00 C ATOM 733 OG1 THR B 19 3.873 3.144 -10.923 1.00 0.00 O ATOM 734 CG2 THR B 19 4.067 0.775 -10.507 1.00 0.00 C ATOM 0 H THR B 19 4.919 4.090 -8.052 1.00 0.00 H new ATOM 0 HA THR B 19 2.695 2.131 -8.633 1.00 0.00 H new ATOM 0 HB THR B 19 5.469 2.306 -9.932 1.00 0.00 H new ATOM 0 HG1 THR B 19 4.282 3.009 -11.803 1.00 0.00 H new ATOM 0 HG21 THR B 19 4.521 0.623 -11.486 1.00 0.00 H new ATOM 0 HG22 THR B 19 4.465 0.042 -9.805 1.00 0.00 H new ATOM 0 HG23 THR B 19 2.987 0.654 -10.585 1.00 0.00 H new ATOM 742 N PHE B 20 3.784 0.496 -7.128 1.00 0.00 N ATOM 743 CA PHE B 20 4.414 -0.385 -6.101 1.00 0.00 C ATOM 744 C PHE B 20 4.677 -1.777 -6.680 1.00 0.00 C ATOM 745 O PHE B 20 4.633 -1.986 -7.876 1.00 0.00 O ATOM 746 CB PHE B 20 3.397 -0.470 -4.965 1.00 0.00 C ATOM 747 CG PHE B 20 3.395 0.823 -4.182 1.00 0.00 C ATOM 748 CD1 PHE B 20 3.100 2.032 -4.822 1.00 0.00 C ATOM 749 CD2 PHE B 20 3.689 0.809 -2.813 1.00 0.00 C ATOM 750 CE1 PHE B 20 3.098 3.228 -4.093 1.00 0.00 C ATOM 751 CE2 PHE B 20 3.687 2.005 -2.084 1.00 0.00 C ATOM 752 CZ PHE B 20 3.392 3.214 -2.724 1.00 0.00 C ATOM 0 H PHE B 20 2.845 0.225 -7.419 1.00 0.00 H new ATOM 0 HA PHE B 20 5.373 0.008 -5.763 1.00 0.00 H new ATOM 0 HB2 PHE B 20 2.403 -0.663 -5.368 1.00 0.00 H new ATOM 0 HB3 PHE B 20 3.642 -1.304 -4.307 1.00 0.00 H new ATOM 0 HD1 PHE B 20 2.874 2.043 -5.878 1.00 0.00 H new ATOM 0 HD2 PHE B 20 3.917 -0.124 -2.319 1.00 0.00 H new ATOM 0 HE1 PHE B 20 2.870 4.161 -4.587 1.00 0.00 H new ATOM 0 HE2 PHE B 20 3.913 1.994 -1.028 1.00 0.00 H new ATOM 0 HZ PHE B 20 3.391 4.136 -2.162 1.00 0.00 H new ATOM 762 N VAL B 21 4.948 -2.733 -5.834 1.00 0.00 N ATOM 763 CA VAL B 21 5.212 -4.117 -6.321 1.00 0.00 C ATOM 764 C VAL B 21 4.206 -5.088 -5.699 1.00 0.00 C ATOM 765 O VAL B 21 3.393 -4.711 -4.880 1.00 0.00 O ATOM 766 CB VAL B 21 6.629 -4.438 -5.845 1.00 0.00 C ATOM 767 CG1 VAL B 21 7.123 -5.708 -6.537 1.00 0.00 C ATOM 768 CG2 VAL B 21 7.558 -3.273 -6.191 1.00 0.00 C ATOM 0 H VAL B 21 4.998 -2.615 -4.822 1.00 0.00 H new ATOM 0 HA VAL B 21 5.116 -4.204 -7.403 1.00 0.00 H new ATOM 0 HB VAL B 21 6.625 -4.591 -4.766 1.00 0.00 H new ATOM 0 HG11 VAL B 21 8.133 -5.938 -6.198 1.00 0.00 H new ATOM 0 HG12 VAL B 21 6.460 -6.538 -6.291 1.00 0.00 H new ATOM 0 HG13 VAL B 21 7.128 -5.556 -7.616 1.00 0.00 H new ATOM 0 HG21 VAL B 21 8.569 -3.501 -5.852 1.00 0.00 H new ATOM 0 HG22 VAL B 21 7.563 -3.120 -7.270 1.00 0.00 H new ATOM 0 HG23 VAL B 21 7.205 -2.367 -5.698 1.00 0.00 H new