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= -2.56! USER MOD Single : A 11 ASN : amide:sc= -0.021 X(o=-0.021,f=-0.029) USER MOD Single : A 13 LYS NZ :NH3+ -141:sc= -0.151 (180deg=-1.22!) USER MOD Single : A 18 GLN : amide:sc= -8.48! C(o=-8.5!,f=-7.4!) USER MOD Single : A 19 THR OG1 : rot -144:sc= -3.58! USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : B 8 TYR OH : rot 180:sc= 0 USER MOD Single : B 10 TYR OH : rot 180:sc= 0 USER MOD Single : B 11 ASN : amide:sc= -1.54 K(o=-1.5,f=-0.33) USER MOD Single : B 18 GLN : amide:sc= -0.178 K(o=-0.18,f=-2.7!) USER MOD Single : B 19 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 76 N ILE A 5 -9.774 -5.699 -4.229 1.00 0.00 N ATOM 77 CA ILE A 5 -9.257 -5.848 -5.621 1.00 0.00 C ATOM 78 C ILE A 5 -8.575 -4.557 -6.082 1.00 0.00 C ATOM 79 O ILE A 5 -8.179 -3.731 -5.285 1.00 0.00 O ATOM 80 CB ILE A 5 -10.495 -6.131 -6.472 1.00 0.00 C ATOM 81 CG1 ILE A 5 -11.472 -4.958 -6.356 1.00 0.00 C ATOM 82 CG2 ILE A 5 -11.175 -7.409 -5.977 1.00 0.00 C ATOM 83 CD1 ILE A 5 -12.365 -4.913 -7.597 1.00 0.00 C ATOM 0 HA ILE A 5 -8.513 -6.641 -5.699 1.00 0.00 H new ATOM 0 HB ILE A 5 -10.198 -6.257 -7.513 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -12.082 -5.067 -5.459 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -10.923 -4.022 -6.256 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -12.058 -7.610 -6.584 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -10.481 -8.245 -6.058 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -11.472 -7.283 -4.936 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -13.061 -4.078 -7.515 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -11.747 -4.784 -8.486 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -12.925 -5.845 -7.677 1.00 0.00 H new ATOM 95 N ILE A 6 -8.432 -4.384 -7.368 1.00 0.00 N ATOM 96 CA ILE A 6 -7.771 -3.153 -7.890 1.00 0.00 C ATOM 97 C ILE A 6 -8.506 -1.901 -7.404 1.00 0.00 C ATOM 98 O ILE A 6 -9.397 -1.400 -8.060 1.00 0.00 O ATOM 99 CB ILE A 6 -7.864 -3.270 -9.412 1.00 0.00 C ATOM 100 CG1 ILE A 6 -7.330 -1.986 -10.053 1.00 0.00 C ATOM 101 CG2 ILE A 6 -9.322 -3.473 -9.822 1.00 0.00 C ATOM 102 CD1 ILE A 6 -6.174 -2.327 -10.996 1.00 0.00 C ATOM 0 H ILE A 6 -8.745 -5.043 -8.081 1.00 0.00 H new ATOM 0 HA ILE A 6 -6.740 -3.065 -7.547 1.00 0.00 H new ATOM 0 HB ILE A 6 -7.271 -4.121 -9.747 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -8.126 -1.484 -10.603 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -6.991 -1.295 -9.281 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -9.387 -3.556 -10.907 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -9.705 -4.385 -9.365 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -9.916 -2.622 -9.487 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -5.794 -1.413 -11.452 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -5.376 -2.810 -10.433 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -6.527 -3.002 -11.776 1.00 0.00 H new ATOM 114 N ARG A 7 -8.132 -1.387 -6.266 1.00 0.00 N ATOM 115 CA ARG A 7 -8.804 -0.162 -5.747 1.00 0.00 C ATOM 116 C ARG A 7 -8.865 0.897 -6.847 1.00 0.00 C ATOM 117 O ARG A 7 -8.029 0.933 -7.728 1.00 0.00 O ATOM 118 CB ARG A 7 -7.923 0.311 -4.590 1.00 0.00 C ATOM 119 CG ARG A 7 -8.350 1.713 -4.152 1.00 0.00 C ATOM 120 CD ARG A 7 -7.193 2.696 -4.364 1.00 0.00 C ATOM 121 NE ARG A 7 -6.867 3.201 -3.001 1.00 0.00 N ATOM 122 CZ ARG A 7 -5.811 3.948 -2.812 1.00 0.00 C ATOM 123 NH1 ARG A 7 -4.845 3.952 -3.691 1.00 0.00 N ATOM 124 NH2 ARG A 7 -5.720 4.689 -1.742 1.00 0.00 N ATOM 0 H ARG A 7 -7.391 -1.761 -5.673 1.00 0.00 H new ATOM 0 HA ARG A 7 -9.828 -0.349 -5.424 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -8.004 -0.382 -3.752 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -6.877 0.319 -4.897 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -9.221 2.033 -4.723 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -8.643 1.703 -3.102 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -6.334 2.203 -4.819 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -7.482 3.510 -5.029 1.00 0.00 H new ATOM 0 HE ARG A 7 -7.469 2.963 -2.213 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -4.914 3.372 -4.527 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -4.022 4.536 -3.542 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -6.473 4.685 -1.054 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -4.896 5.272 -1.594 1.00 0.00 H new ATOM 138 N TYR A 8 -9.849 1.757 -6.805 1.00 0.00 N ATOM 139 CA TYR A 8 -9.962 2.811 -7.854 1.00 0.00 C ATOM 140 C TYR A 8 -10.748 4.015 -7.325 1.00 0.00 C ATOM 141 O TYR A 8 -11.963 4.010 -7.294 1.00 0.00 O ATOM 142 CB TYR A 8 -10.720 2.142 -9.000 1.00 0.00 C ATOM 143 CG TYR A 8 -9.896 2.223 -10.263 1.00 0.00 C ATOM 144 CD1 TYR A 8 -9.616 3.468 -10.836 1.00 0.00 C ATOM 145 CD2 TYR A 8 -9.412 1.052 -10.859 1.00 0.00 C ATOM 146 CE1 TYR A 8 -8.851 3.543 -12.007 1.00 0.00 C ATOM 147 CE2 TYR A 8 -8.648 1.128 -12.029 1.00 0.00 C ATOM 148 CZ TYR A 8 -8.367 2.373 -12.603 1.00 0.00 C ATOM 149 OH TYR A 8 -7.615 2.447 -13.757 1.00 0.00 O ATOM 0 H TYR A 8 -10.577 1.775 -6.091 1.00 0.00 H new ATOM 0 HA TYR A 8 -8.987 3.186 -8.166 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -10.927 1.100 -8.754 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -11.682 2.632 -9.149 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -9.989 4.371 -10.376 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -9.628 0.091 -10.416 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -8.635 4.504 -12.450 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -8.275 0.225 -12.489 1.00 0.00 H new ATOM 0 HH TYR A 8 -7.358 1.544 -14.038 1.00 0.00 H new ATOM 159 N PHE A 9 -10.065 5.050 -6.916 1.00 0.00 N ATOM 160 CA PHE A 9 -10.773 6.257 -6.400 1.00 0.00 C ATOM 161 C PHE A 9 -10.349 7.490 -7.201 1.00 0.00 C ATOM 162 O PHE A 9 -9.379 8.147 -6.880 1.00 0.00 O ATOM 163 CB PHE A 9 -10.337 6.387 -4.940 1.00 0.00 C ATOM 164 CG PHE A 9 -10.935 5.260 -4.134 1.00 0.00 C ATOM 165 CD1 PHE A 9 -10.567 3.936 -4.401 1.00 0.00 C ATOM 166 CD2 PHE A 9 -11.859 5.539 -3.122 1.00 0.00 C ATOM 167 CE1 PHE A 9 -11.125 2.891 -3.655 1.00 0.00 C ATOM 168 CE2 PHE A 9 -12.418 4.494 -2.375 1.00 0.00 C ATOM 169 CZ PHE A 9 -12.051 3.170 -2.643 1.00 0.00 C ATOM 0 H PHE A 9 -9.047 5.112 -6.917 1.00 0.00 H new ATOM 0 HA PHE A 9 -11.856 6.172 -6.489 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -9.250 6.361 -4.870 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -10.659 7.347 -4.537 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -9.853 3.721 -5.182 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -12.142 6.561 -2.916 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -10.841 1.869 -3.860 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -13.131 4.710 -1.593 1.00 0.00 H new ATOM 0 HZ PHE A 9 -12.482 2.363 -2.069 1.00 0.00 H new ATOM 179 N TYR A 10 -11.066 7.803 -8.245 1.00 0.00 N ATOM 180 CA TYR A 10 -10.700 8.987 -9.073 1.00 0.00 C ATOM 181 C TYR A 10 -11.574 10.190 -8.692 1.00 0.00 C ATOM 182 O TYR A 10 -12.697 10.043 -8.249 1.00 0.00 O ATOM 183 CB TYR A 10 -10.943 8.524 -10.525 1.00 0.00 C ATOM 184 CG TYR A 10 -11.736 9.554 -11.304 1.00 0.00 C ATOM 185 CD1 TYR A 10 -13.135 9.493 -11.317 1.00 0.00 C ATOM 186 CD2 TYR A 10 -11.073 10.564 -12.011 1.00 0.00 C ATOM 187 CE1 TYR A 10 -13.870 10.443 -12.036 1.00 0.00 C ATOM 188 CE2 TYR A 10 -11.808 11.513 -12.730 1.00 0.00 C ATOM 189 CZ TYR A 10 -13.208 11.453 -12.743 1.00 0.00 C ATOM 190 OH TYR A 10 -13.933 12.389 -13.451 1.00 0.00 O ATOM 0 H TYR A 10 -11.889 7.290 -8.561 1.00 0.00 H new ATOM 0 HA TYR A 10 -9.671 9.316 -8.928 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -9.987 8.348 -11.018 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -11.479 7.575 -10.522 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -13.647 8.713 -10.772 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -9.994 10.611 -12.001 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -14.949 10.396 -12.045 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -11.296 12.292 -13.275 1.00 0.00 H new ATOM 0 HH TYR A 10 -13.320 13.019 -13.883 1.00 0.00 H new ATOM 200 N ASN A 11 -11.064 11.379 -8.869 1.00 0.00 N ATOM 201 CA ASN A 11 -11.856 12.594 -8.528 1.00 0.00 C ATOM 202 C ASN A 11 -11.842 13.572 -9.708 1.00 0.00 C ATOM 203 O ASN A 11 -10.845 14.208 -9.987 1.00 0.00 O ATOM 204 CB ASN A 11 -11.149 13.203 -7.317 1.00 0.00 C ATOM 205 CG ASN A 11 -11.326 12.284 -6.107 1.00 0.00 C ATOM 206 OD1 ASN A 11 -10.519 11.407 -5.872 1.00 0.00 O ATOM 207 ND2 ASN A 11 -12.356 12.448 -5.323 1.00 0.00 N ATOM 0 H ASN A 11 -10.130 11.561 -9.236 1.00 0.00 H new ATOM 0 HA ASN A 11 -12.900 12.364 -8.313 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -10.089 13.339 -7.532 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -11.559 14.189 -7.101 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -12.483 11.840 -4.514 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -13.034 13.184 -5.519 1.00 0.00 H new ATOM 214 N ALA A 12 -12.937 13.692 -10.405 1.00 0.00 N ATOM 215 CA ALA A 12 -12.986 14.622 -11.570 1.00 0.00 C ATOM 216 C ALA A 12 -12.446 16.001 -11.179 1.00 0.00 C ATOM 217 O ALA A 12 -11.739 16.637 -11.935 1.00 0.00 O ATOM 218 CB ALA A 12 -14.466 14.711 -11.941 1.00 0.00 C ATOM 0 H ALA A 12 -13.803 13.186 -10.219 1.00 0.00 H new ATOM 0 HA ALA A 12 -12.375 14.271 -12.402 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -14.588 15.379 -12.793 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -14.836 13.719 -12.202 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -15.031 15.098 -11.093 1.00 0.00 H new ATOM 224 N LYS A 13 -12.769 16.466 -10.004 1.00 0.00 N ATOM 225 CA LYS A 13 -12.271 17.802 -9.571 1.00 0.00 C ATOM 226 C LYS A 13 -10.759 17.872 -9.768 1.00 0.00 C ATOM 227 O LYS A 13 -10.272 18.430 -10.730 1.00 0.00 O ATOM 228 CB LYS A 13 -12.629 17.902 -8.088 1.00 0.00 C ATOM 229 CG LYS A 13 -13.561 19.094 -7.868 1.00 0.00 C ATOM 230 CD LYS A 13 -13.380 19.630 -6.447 1.00 0.00 C ATOM 231 CE LYS A 13 -14.588 19.236 -5.594 1.00 0.00 C ATOM 232 NZ LYS A 13 -15.740 19.958 -6.202 1.00 0.00 N ATOM 0 H LYS A 13 -13.355 15.980 -9.326 1.00 0.00 H new ATOM 0 HA LYS A 13 -12.710 18.619 -10.144 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -13.112 16.983 -7.757 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -11.724 18.019 -7.492 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -13.343 19.878 -8.594 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -14.597 18.793 -8.025 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -12.466 19.228 -6.009 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -13.274 20.715 -6.467 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -14.746 18.158 -5.608 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -14.447 19.524 -4.552 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -16.368 20.306 -5.449 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -15.390 20.763 -6.760 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -16.268 19.310 -6.822 1.00 0.00 H new ATOM 246 N ASP A 14 -10.012 17.292 -8.872 1.00 0.00 N ATOM 247 CA ASP A 14 -8.533 17.310 -9.021 1.00 0.00 C ATOM 248 C ASP A 14 -8.125 16.380 -10.166 1.00 0.00 C ATOM 249 O ASP A 14 -6.967 16.292 -10.526 1.00 0.00 O ATOM 250 CB ASP A 14 -7.991 16.794 -7.688 1.00 0.00 C ATOM 251 CG ASP A 14 -8.622 15.437 -7.372 1.00 0.00 C ATOM 252 OD1 ASP A 14 -8.548 14.560 -8.217 1.00 0.00 O ATOM 253 OD2 ASP A 14 -9.169 15.297 -6.290 1.00 0.00 O ATOM 0 H ASP A 14 -10.361 16.808 -8.045 1.00 0.00 H new ATOM 0 HA ASP A 14 -8.146 18.302 -9.253 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -6.906 16.700 -7.736 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -8.214 17.505 -6.893 1.00 0.00 H new ATOM 258 N GLY A 15 -9.071 15.682 -10.742 1.00 0.00 N ATOM 259 CA GLY A 15 -8.735 14.759 -11.863 1.00 0.00 C ATOM 260 C GLY A 15 -7.772 13.679 -11.366 1.00 0.00 C ATOM 261 O GLY A 15 -6.870 13.268 -12.067 1.00 0.00 O ATOM 0 H GLY A 15 -10.057 15.712 -10.484 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -9.643 14.299 -12.254 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -8.281 15.316 -12.683 1.00 0.00 H new ATOM 265 N LEU A 16 -7.957 13.215 -10.159 1.00 0.00 N ATOM 266 CA LEU A 16 -7.052 12.160 -9.619 1.00 0.00 C ATOM 267 C LEU A 16 -7.603 10.772 -9.956 1.00 0.00 C ATOM 268 O LEU A 16 -8.772 10.612 -10.245 1.00 0.00 O ATOM 269 CB LEU A 16 -7.044 12.384 -8.106 1.00 0.00 C ATOM 270 CG LEU A 16 -5.993 11.479 -7.457 1.00 0.00 C ATOM 271 CD1 LEU A 16 -5.082 12.318 -6.559 1.00 0.00 C ATOM 272 CD2 LEU A 16 -6.693 10.411 -6.613 1.00 0.00 C ATOM 0 H LEU A 16 -8.695 13.521 -9.525 1.00 0.00 H new ATOM 0 HA LEU A 16 -6.049 12.215 -10.043 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -6.826 13.429 -7.884 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -8.029 12.169 -7.691 1.00 0.00 H new ATOM 0 HG LEU A 16 -5.397 10.999 -8.233 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -4.334 11.674 -6.097 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -4.584 13.081 -7.157 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.678 12.797 -5.782 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -5.946 9.766 -6.150 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -7.288 10.893 -5.837 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -7.344 9.813 -7.250 1.00 0.00 H new ATOM 297 N GLN A 18 -6.496 7.452 -8.138 1.00 0.00 N ATOM 298 CA GLN A 18 -5.750 6.468 -7.302 1.00 0.00 C ATOM 299 C GLN A 18 -6.252 5.048 -7.599 1.00 0.00 C ATOM 300 O GLN A 18 -7.405 4.844 -7.921 1.00 0.00 O ATOM 301 CB GLN A 18 -6.038 6.893 -5.846 1.00 0.00 C ATOM 302 CG GLN A 18 -6.860 5.829 -5.109 1.00 0.00 C ATOM 303 CD GLN A 18 -7.231 6.342 -3.716 1.00 0.00 C ATOM 304 OE1 GLN A 18 -6.763 7.381 -3.293 1.00 0.00 O ATOM 305 NE2 GLN A 18 -8.059 5.652 -2.980 1.00 0.00 N ATOM 0 HA GLN A 18 -4.679 6.457 -7.502 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -5.098 7.058 -5.320 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -6.577 7.840 -5.841 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -7.762 5.596 -5.674 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -6.288 4.905 -5.027 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -8.452 4.780 -3.335 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -8.313 5.985 -2.050 1.00 0.00 H new ATOM 314 N THR A 19 -5.397 4.069 -7.488 1.00 0.00 N ATOM 315 CA THR A 19 -5.830 2.669 -7.761 1.00 0.00 C ATOM 316 C THR A 19 -4.717 1.689 -7.381 1.00 0.00 C ATOM 317 O THR A 19 -3.557 1.928 -7.642 1.00 0.00 O ATOM 318 CB THR A 19 -6.098 2.623 -9.271 1.00 0.00 C ATOM 319 OG1 THR A 19 -7.379 3.176 -9.540 1.00 0.00 O ATOM 320 CG2 THR A 19 -6.053 1.175 -9.767 1.00 0.00 C ATOM 0 H THR A 19 -4.419 4.177 -7.221 1.00 0.00 H new ATOM 0 HA THR A 19 -6.711 2.388 -7.183 1.00 0.00 H new ATOM 0 HB THR A 19 -5.332 3.201 -9.788 1.00 0.00 H new ATOM 0 HG1 THR A 19 -7.797 2.688 -10.280 1.00 0.00 H new ATOM 0 HG21 THR A 19 -6.244 1.152 -10.840 1.00 0.00 H new ATOM 0 HG22 THR A 19 -5.069 0.751 -9.565 1.00 0.00 H new ATOM 0 HG23 THR A 19 -6.813 0.590 -9.250 1.00 0.00 H new ATOM 328 N PHE A 20 -5.057 0.583 -6.777 1.00 0.00 N ATOM 329 CA PHE A 20 -4.001 -0.405 -6.403 1.00 0.00 C ATOM 330 C PHE A 20 -4.567 -1.826 -6.420 1.00 0.00 C ATOM 331 O PHE A 20 -5.704 -2.059 -6.060 1.00 0.00 O ATOM 332 CB PHE A 20 -3.531 0.001 -4.999 1.00 0.00 C ATOM 333 CG PHE A 20 -4.597 -0.296 -3.967 1.00 0.00 C ATOM 334 CD1 PHE A 20 -4.926 -1.618 -3.654 1.00 0.00 C ATOM 335 CD2 PHE A 20 -5.245 0.758 -3.311 1.00 0.00 C ATOM 336 CE1 PHE A 20 -5.904 -1.890 -2.690 1.00 0.00 C ATOM 337 CE2 PHE A 20 -6.223 0.487 -2.346 1.00 0.00 C ATOM 338 CZ PHE A 20 -6.553 -0.836 -2.035 1.00 0.00 C ATOM 0 H PHE A 20 -6.011 0.321 -6.527 1.00 0.00 H new ATOM 0 HA PHE A 20 -3.169 -0.402 -7.108 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -2.616 -0.536 -4.748 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -3.291 1.064 -4.985 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -4.424 -2.432 -4.157 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -4.990 1.780 -3.549 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -6.158 -2.912 -2.452 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -6.723 1.301 -1.841 1.00 0.00 H new ATOM 0 HZ PHE A 20 -7.307 -1.045 -1.291 1.00 0.00 H new ATOM 348 N VAL A 21 -3.783 -2.778 -6.852 1.00 0.00 N ATOM 349 CA VAL A 21 -4.272 -4.187 -6.911 1.00 0.00 C ATOM 350 C VAL A 21 -3.870 -4.953 -5.651 1.00 0.00 C ATOM 351 O VAL A 21 -2.985 -5.784 -5.673 1.00 0.00 O ATOM 352 CB VAL A 21 -3.594 -4.789 -8.141 1.00 0.00 C ATOM 353 CG1 VAL A 21 -4.235 -6.139 -8.468 1.00 0.00 C ATOM 354 CG2 VAL A 21 -3.766 -3.844 -9.333 1.00 0.00 C ATOM 0 H VAL A 21 -2.823 -2.640 -7.167 1.00 0.00 H new ATOM 0 HA VAL A 21 -5.359 -4.238 -6.973 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.532 -4.929 -7.937 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -3.751 -6.568 -9.345 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -4.114 -6.814 -7.621 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -5.297 -5.998 -8.671 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.282 -4.273 -10.210 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -4.828 -3.704 -9.536 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -3.311 -2.881 -9.102 1.00 0.00 H new ATOM 364 N TYR A 22 -4.527 -4.692 -4.555 1.00 0.00 N ATOM 365 CA TYR A 22 -4.200 -5.415 -3.294 1.00 0.00 C ATOM 366 C TYR A 22 -5.474 -6.031 -2.723 1.00 0.00 C ATOM 367 O TYR A 22 -6.172 -5.418 -1.940 1.00 0.00 O ATOM 368 CB TYR A 22 -3.640 -4.354 -2.346 1.00 0.00 C ATOM 369 CG TYR A 22 -3.390 -4.974 -0.992 1.00 0.00 C ATOM 370 CD1 TYR A 22 -2.787 -6.234 -0.900 1.00 0.00 C ATOM 371 CD2 TYR A 22 -3.760 -4.289 0.172 1.00 0.00 C ATOM 372 CE1 TYR A 22 -2.557 -6.810 0.355 1.00 0.00 C ATOM 373 CE2 TYR A 22 -3.529 -4.864 1.427 1.00 0.00 C ATOM 374 CZ TYR A 22 -2.927 -6.125 1.518 1.00 0.00 C ATOM 375 OH TYR A 22 -2.699 -6.692 2.756 1.00 0.00 O ATOM 0 H TYR A 22 -5.279 -4.007 -4.478 1.00 0.00 H new ATOM 0 HA TYR A 22 -3.484 -6.222 -3.448 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -2.713 -3.944 -2.748 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -4.342 -3.525 -2.255 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -2.499 -6.762 -1.797 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -4.224 -3.316 0.101 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -2.094 -7.783 0.426 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -3.815 -4.336 2.324 1.00 0.00 H new ATOM 0 HH TYR A 22 -3.014 -6.084 3.457 1.00 0.00 H new ATOM 385 N GLY A 23 -5.799 -7.229 -3.122 1.00 0.00 N ATOM 386 CA GLY A 23 -7.048 -7.854 -2.604 1.00 0.00 C ATOM 387 C GLY A 23 -6.752 -8.655 -1.331 1.00 0.00 C ATOM 388 O GLY A 23 -5.660 -8.617 -0.801 1.00 0.00 O ATOM 0 H GLY A 23 -5.261 -7.797 -3.777 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -7.789 -7.083 -2.393 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -7.477 -8.509 -3.363 1.00 0.00 H new ATOM 454 N ARG B 4 -1.275 -10.532 -5.591 1.00 0.00 N ATOM 455 CA ARG B 4 -2.244 -9.465 -5.976 1.00 0.00 C ATOM 456 C ARG B 4 -2.092 -8.254 -5.051 1.00 0.00 C ATOM 457 O ARG B 4 -2.928 -8.002 -4.203 1.00 0.00 O ATOM 458 CB ARG B 4 -3.622 -10.103 -5.804 1.00 0.00 C ATOM 459 CG ARG B 4 -4.375 -10.061 -7.136 1.00 0.00 C ATOM 460 CD ARG B 4 -5.844 -9.718 -6.880 1.00 0.00 C ATOM 461 NE ARG B 4 -6.388 -9.333 -8.212 1.00 0.00 N ATOM 462 CZ ARG B 4 -6.371 -10.190 -9.196 1.00 0.00 C ATOM 463 NH1 ARG B 4 -6.664 -11.442 -8.977 1.00 0.00 N ATOM 464 NH2 ARG B 4 -6.061 -9.792 -10.400 1.00 0.00 N ATOM 0 HA ARG B 4 -2.084 -9.108 -6.993 1.00 0.00 H new ATOM 0 HB2 ARG B 4 -3.517 -11.134 -5.466 1.00 0.00 H new ATOM 0 HB3 ARG B 4 -4.187 -9.572 -5.038 1.00 0.00 H new ATOM 0 HG2 ARG B 4 -3.927 -9.319 -7.796 1.00 0.00 H new ATOM 0 HG3 ARG B 4 -4.298 -11.024 -7.640 1.00 0.00 H new ATOM 0 HD2 ARG B 4 -6.382 -10.571 -6.466 1.00 0.00 H new ATOM 0 HD3 ARG B 4 -5.940 -8.902 -6.164 1.00 0.00 H new ATOM 0 HE ARG B 4 -6.774 -8.400 -8.355 1.00 0.00 H new ATOM 0 HH11 ARG B 4 -6.907 -11.752 -8.036 1.00 0.00 H new ATOM 0 HH12 ARG B 4 -6.650 -12.111 -9.747 1.00 0.00 H new ATOM 0 HH21 ARG B 4 -5.833 -8.813 -10.570 1.00 0.00 H new ATOM 0 HH22 ARG B 4 -6.047 -10.460 -11.170 1.00 0.00 H new ATOM 478 N ILE B 5 -1.027 -7.508 -5.210 1.00 0.00 N ATOM 479 CA ILE B 5 -0.803 -6.309 -4.345 1.00 0.00 C ATOM 480 C ILE B 5 -0.015 -5.241 -5.112 1.00 0.00 C ATOM 481 O ILE B 5 1.122 -4.952 -4.797 1.00 0.00 O ATOM 482 CB ILE B 5 0.017 -6.821 -3.161 1.00 0.00 C ATOM 483 CG1 ILE B 5 0.298 -5.665 -2.196 1.00 0.00 C ATOM 484 CG2 ILE B 5 1.343 -7.390 -3.669 1.00 0.00 C ATOM 485 CD1 ILE B 5 1.355 -6.095 -1.176 1.00 0.00 C ATOM 0 H ILE B 5 -0.300 -7.679 -5.905 1.00 0.00 H new ATOM 0 HA ILE B 5 -1.740 -5.851 -4.028 1.00 0.00 H new ATOM 0 HB ILE B 5 -0.541 -7.601 -2.643 1.00 0.00 H new ATOM 0 HG12 ILE B 5 0.645 -4.792 -2.749 1.00 0.00 H new ATOM 0 HG13 ILE B 5 -0.619 -5.374 -1.684 1.00 0.00 H new ATOM 0 HG21 ILE B 5 1.929 -7.756 -2.826 1.00 0.00 H new ATOM 0 HG22 ILE B 5 1.146 -8.212 -4.358 1.00 0.00 H new ATOM 0 HG23 ILE B 5 1.900 -6.609 -4.186 1.00 0.00 H new ATOM 0 HD11 ILE B 5 1.554 -5.272 -0.490 1.00 0.00 H new ATOM 0 HD12 ILE B 5 0.990 -6.955 -0.615 1.00 0.00 H new ATOM 0 HD13 ILE B 5 2.274 -6.364 -1.696 1.00 0.00 H new ATOM 497 N ILE B 6 -0.605 -4.652 -6.117 1.00 0.00 N ATOM 498 CA ILE B 6 0.121 -3.605 -6.896 1.00 0.00 C ATOM 499 C ILE B 6 -0.292 -2.207 -6.425 1.00 0.00 C ATOM 500 O ILE B 6 -1.262 -2.041 -5.714 1.00 0.00 O ATOM 501 CB ILE B 6 -0.298 -3.825 -8.349 1.00 0.00 C ATOM 502 CG1 ILE B 6 -0.052 -5.285 -8.737 1.00 0.00 C ATOM 503 CG2 ILE B 6 0.524 -2.913 -9.260 1.00 0.00 C ATOM 504 CD1 ILE B 6 -1.046 -5.699 -9.824 1.00 0.00 C ATOM 0 H ILE B 6 -1.555 -4.849 -6.432 1.00 0.00 H new ATOM 0 HA ILE B 6 1.201 -3.676 -6.768 1.00 0.00 H new ATOM 0 HB ILE B 6 -1.357 -3.593 -8.459 1.00 0.00 H new ATOM 0 HG12 ILE B 6 0.969 -5.410 -9.097 1.00 0.00 H new ATOM 0 HG13 ILE B 6 -0.163 -5.928 -7.864 1.00 0.00 H new ATOM 0 HG21 ILE B 6 0.226 -3.070 -10.297 1.00 0.00 H new ATOM 0 HG22 ILE B 6 0.350 -1.872 -8.986 1.00 0.00 H new ATOM 0 HG23 ILE B 6 1.583 -3.146 -9.148 1.00 0.00 H new ATOM 0 HD11 ILE B 6 -0.871 -6.739 -10.100 1.00 0.00 H new ATOM 0 HD12 ILE B 6 -2.063 -5.590 -9.448 1.00 0.00 H new ATOM 0 HD13 ILE B 6 -0.913 -5.064 -10.700 1.00 0.00 H new ATOM 516 N ARG B 7 0.440 -1.199 -6.819 1.00 0.00 N ATOM 517 CA ARG B 7 0.093 0.189 -6.398 1.00 0.00 C ATOM 518 C ARG B 7 -0.031 1.098 -7.626 1.00 0.00 C ATOM 519 O ARG B 7 0.954 1.523 -8.197 1.00 0.00 O ATOM 520 CB ARG B 7 1.258 0.638 -5.514 1.00 0.00 C ATOM 521 CG ARG B 7 1.291 -0.209 -4.240 1.00 0.00 C ATOM 522 CD ARG B 7 1.665 0.675 -3.048 1.00 0.00 C ATOM 523 NE ARG B 7 0.376 0.953 -2.357 1.00 0.00 N ATOM 524 CZ ARG B 7 -0.058 0.140 -1.433 1.00 0.00 C ATOM 525 NH1 ARG B 7 0.691 -0.134 -0.399 1.00 0.00 N ATOM 526 NH2 ARG B 7 -1.240 -0.401 -1.543 1.00 0.00 N ATOM 0 H ARG B 7 1.264 -1.277 -7.415 1.00 0.00 H new ATOM 0 HA ARG B 7 -0.860 0.235 -5.871 1.00 0.00 H new ATOM 0 HB2 ARG B 7 2.199 0.536 -6.055 1.00 0.00 H new ATOM 0 HB3 ARG B 7 1.149 1.692 -5.259 1.00 0.00 H new ATOM 0 HG2 ARG B 7 0.318 -0.671 -4.073 1.00 0.00 H new ATOM 0 HG3 ARG B 7 2.014 -1.018 -4.347 1.00 0.00 H new ATOM 0 HD2 ARG B 7 2.367 0.169 -2.386 1.00 0.00 H new ATOM 0 HD3 ARG B 7 2.145 1.597 -3.375 1.00 0.00 H new ATOM 0 HE ARG B 7 -0.168 1.779 -2.606 1.00 0.00 H new ATOM 0 HH11 ARG B 7 1.616 0.288 -0.313 1.00 0.00 H new ATOM 0 HH12 ARG B 7 0.351 -0.770 0.323 1.00 0.00 H new ATOM 0 HH21 ARG B 7 -1.825 -0.189 -2.351 1.00 0.00 H new ATOM 0 HH22 ARG B 7 -1.579 -1.036 -0.821 1.00 0.00 H new ATOM 540 N TYR B 8 -1.234 1.396 -8.035 1.00 0.00 N ATOM 541 CA TYR B 8 -1.428 2.272 -9.228 1.00 0.00 C ATOM 542 C TYR B 8 -2.019 3.623 -8.810 1.00 0.00 C ATOM 543 O TYR B 8 -3.208 3.847 -8.920 1.00 0.00 O ATOM 544 CB TYR B 8 -2.423 1.518 -10.114 1.00 0.00 C ATOM 545 CG TYR B 8 -1.691 0.559 -11.026 1.00 0.00 C ATOM 546 CD1 TYR B 8 -0.361 0.205 -10.763 1.00 0.00 C ATOM 547 CD2 TYR B 8 -2.350 0.019 -12.137 1.00 0.00 C ATOM 548 CE1 TYR B 8 0.307 -0.686 -11.610 1.00 0.00 C ATOM 549 CE2 TYR B 8 -1.682 -0.872 -12.984 1.00 0.00 C ATOM 550 CZ TYR B 8 -0.353 -1.224 -12.721 1.00 0.00 C ATOM 551 OH TYR B 8 0.307 -2.103 -13.556 1.00 0.00 O ATOM 0 H TYR B 8 -2.094 1.070 -7.594 1.00 0.00 H new ATOM 0 HA TYR B 8 -0.488 2.477 -9.740 1.00 0.00 H new ATOM 0 HB2 TYR B 8 -3.132 0.970 -9.493 1.00 0.00 H new ATOM 0 HB3 TYR B 8 -3.001 2.226 -10.708 1.00 0.00 H new ATOM 0 HD1 TYR B 8 0.149 0.620 -9.906 1.00 0.00 H new ATOM 0 HD2 TYR B 8 -3.375 0.291 -12.340 1.00 0.00 H new ATOM 0 HE1 TYR B 8 1.332 -0.959 -11.407 1.00 0.00 H new ATOM 0 HE2 TYR B 8 -2.192 -1.288 -13.840 1.00 0.00 H new ATOM 0 HH TYR B 8 -0.294 -2.383 -14.277 1.00 0.00 H new ATOM 561 N PHE B 9 -1.206 4.525 -8.336 1.00 0.00 N ATOM 562 CA PHE B 9 -1.740 5.854 -7.922 1.00 0.00 C ATOM 563 C PHE B 9 -1.388 6.917 -8.965 1.00 0.00 C ATOM 564 O PHE B 9 -0.236 7.247 -9.167 1.00 0.00 O ATOM 565 CB PHE B 9 -1.059 6.163 -6.586 1.00 0.00 C ATOM 566 CG PHE B 9 -1.633 7.435 -5.992 1.00 0.00 C ATOM 567 CD1 PHE B 9 -2.735 8.067 -6.589 1.00 0.00 C ATOM 568 CD2 PHE B 9 -1.058 7.982 -4.838 1.00 0.00 C ATOM 569 CE1 PHE B 9 -3.256 9.240 -6.033 1.00 0.00 C ATOM 570 CE2 PHE B 9 -1.580 9.156 -4.283 1.00 0.00 C ATOM 571 CZ PHE B 9 -2.679 9.785 -4.880 1.00 0.00 C ATOM 0 H PHE B 9 -0.200 4.402 -8.217 1.00 0.00 H new ATOM 0 HA PHE B 9 -2.826 5.849 -7.831 1.00 0.00 H new ATOM 0 HB2 PHE B 9 -1.202 5.332 -5.895 1.00 0.00 H new ATOM 0 HB3 PHE B 9 0.015 6.273 -6.733 1.00 0.00 H new ATOM 0 HD1 PHE B 9 -3.181 7.647 -7.478 1.00 0.00 H new ATOM 0 HD2 PHE B 9 -0.211 7.497 -4.376 1.00 0.00 H new ATOM 0 HE1 PHE B 9 -4.104 9.725 -6.493 1.00 0.00 H new ATOM 0 HE2 PHE B 9 -1.135 9.577 -3.394 1.00 0.00 H new ATOM 0 HZ PHE B 9 -3.082 10.691 -4.451 1.00 0.00 H new ATOM 581 N TYR B 10 -2.374 7.456 -9.627 1.00 0.00 N ATOM 582 CA TYR B 10 -2.101 8.500 -10.658 1.00 0.00 C ATOM 583 C TYR B 10 -2.783 9.814 -10.269 1.00 0.00 C ATOM 584 O TYR B 10 -3.718 9.834 -9.492 1.00 0.00 O ATOM 585 CB TYR B 10 -2.700 7.939 -11.951 1.00 0.00 C ATOM 586 CG TYR B 10 -2.879 9.051 -12.957 1.00 0.00 C ATOM 587 CD1 TYR B 10 -1.846 9.362 -13.849 1.00 0.00 C ATOM 588 CD2 TYR B 10 -4.079 9.771 -12.997 1.00 0.00 C ATOM 589 CE1 TYR B 10 -2.013 10.393 -14.781 1.00 0.00 C ATOM 590 CE2 TYR B 10 -4.247 10.801 -13.930 1.00 0.00 C ATOM 591 CZ TYR B 10 -3.214 11.112 -14.822 1.00 0.00 C ATOM 592 OH TYR B 10 -3.379 12.127 -15.742 1.00 0.00 O ATOM 0 H TYR B 10 -3.358 7.219 -9.500 1.00 0.00 H new ATOM 0 HA TYR B 10 -1.038 8.716 -10.763 1.00 0.00 H new ATOM 0 HB2 TYR B 10 -2.047 7.168 -12.360 1.00 0.00 H new ATOM 0 HB3 TYR B 10 -3.660 7.467 -11.743 1.00 0.00 H new ATOM 0 HD1 TYR B 10 -0.920 8.807 -13.818 1.00 0.00 H new ATOM 0 HD2 TYR B 10 -4.875 9.532 -12.308 1.00 0.00 H new ATOM 0 HE1 TYR B 10 -1.216 10.634 -15.468 1.00 0.00 H new ATOM 0 HE2 TYR B 10 -5.173 11.355 -13.962 1.00 0.00 H new ATOM 0 HH TYR B 10 -4.270 12.522 -15.637 1.00 0.00 H new ATOM 602 N ASN B 11 -2.324 10.913 -10.802 1.00 0.00 N ATOM 603 CA ASN B 11 -2.946 12.225 -10.463 1.00 0.00 C ATOM 604 C ASN B 11 -2.287 13.347 -11.269 1.00 0.00 C ATOM 605 O ASN B 11 -1.090 13.354 -11.479 1.00 0.00 O ATOM 606 CB ASN B 11 -2.685 12.411 -8.968 1.00 0.00 C ATOM 607 CG ASN B 11 -1.190 12.637 -8.736 1.00 0.00 C ATOM 608 OD1 ASN B 11 -0.776 13.719 -8.368 1.00 0.00 O ATOM 609 ND2 ASN B 11 -0.356 11.654 -8.934 1.00 0.00 N ATOM 0 H ASN B 11 -1.544 10.959 -11.458 1.00 0.00 H new ATOM 0 HA ASN B 11 -4.010 12.251 -10.697 1.00 0.00 H new ATOM 0 HB2 ASN B 11 -3.255 13.260 -8.591 1.00 0.00 H new ATOM 0 HB3 ASN B 11 -3.021 11.532 -8.417 1.00 0.00 H new ATOM 0 HD21 ASN B 11 0.643 11.794 -8.780 1.00 0.00 H new ATOM 0 HD22 ASN B 11 -0.702 10.746 -9.243 1.00 0.00 H new ATOM 711 N GLN B 18 2.711 7.640 -8.078 1.00 0.00 N ATOM 712 CA GLN B 18 3.266 6.434 -7.398 1.00 0.00 C ATOM 713 C GLN B 18 2.760 5.160 -8.081 1.00 0.00 C ATOM 714 O GLN B 18 1.602 4.808 -7.980 1.00 0.00 O ATOM 715 CB GLN B 18 2.747 6.516 -5.964 1.00 0.00 C ATOM 716 CG GLN B 18 3.911 6.805 -5.015 1.00 0.00 C ATOM 717 CD GLN B 18 3.570 6.290 -3.615 1.00 0.00 C ATOM 718 OE1 GLN B 18 2.596 5.586 -3.435 1.00 0.00 O ATOM 719 NE2 GLN B 18 4.335 6.615 -2.609 1.00 0.00 N ATOM 0 HA GLN B 18 4.355 6.402 -7.437 1.00 0.00 H new ATOM 0 HB2 GLN B 18 1.995 7.300 -5.883 1.00 0.00 H new ATOM 0 HB3 GLN B 18 2.262 5.580 -5.687 1.00 0.00 H new ATOM 0 HG2 GLN B 18 4.819 6.324 -5.379 1.00 0.00 H new ATOM 0 HG3 GLN B 18 4.109 7.876 -4.981 1.00 0.00 H new ATOM 0 HE21 GLN B 18 5.153 7.206 -2.760 1.00 0.00 H new ATOM 0 HE22 GLN B 18 4.115 6.278 -1.672 1.00 0.00 H new ATOM 728 N THR B 19 3.623 4.467 -8.774 1.00 0.00 N ATOM 729 CA THR B 19 3.194 3.215 -9.463 1.00 0.00 C ATOM 730 C THR B 19 4.193 2.089 -9.180 1.00 0.00 C ATOM 731 O THR B 19 5.342 2.154 -9.570 1.00 0.00 O ATOM 732 CB THR B 19 3.190 3.565 -10.952 1.00 0.00 C ATOM 733 OG1 THR B 19 2.342 4.684 -11.172 1.00 0.00 O ATOM 734 CG2 THR B 19 2.680 2.368 -11.756 1.00 0.00 C ATOM 0 H THR B 19 4.606 4.713 -8.893 1.00 0.00 H new ATOM 0 HA THR B 19 2.218 2.869 -9.123 1.00 0.00 H new ATOM 0 HB THR B 19 4.203 3.810 -11.272 1.00 0.00 H new ATOM 0 HG1 THR B 19 2.340 4.910 -12.126 1.00 0.00 H new ATOM 0 HG21 THR B 19 2.677 2.617 -12.817 1.00 0.00 H new ATOM 0 HG22 THR B 19 3.332 1.511 -11.586 1.00 0.00 H new ATOM 0 HG23 THR B 19 1.667 2.121 -11.438 1.00 0.00 H new ATOM 742 N PHE B 20 3.765 1.057 -8.505 1.00 0.00 N ATOM 743 CA PHE B 20 4.693 -0.069 -8.199 1.00 0.00 C ATOM 744 C PHE B 20 4.183 -1.364 -8.838 1.00 0.00 C ATOM 745 O PHE B 20 3.147 -1.389 -9.470 1.00 0.00 O ATOM 746 CB PHE B 20 4.687 -0.182 -6.675 1.00 0.00 C ATOM 747 CG PHE B 20 4.951 1.175 -6.070 1.00 0.00 C ATOM 748 CD1 PHE B 20 5.926 2.011 -6.626 1.00 0.00 C ATOM 749 CD2 PHE B 20 4.219 1.599 -4.953 1.00 0.00 C ATOM 750 CE1 PHE B 20 6.171 3.271 -6.067 1.00 0.00 C ATOM 751 CE2 PHE B 20 4.464 2.859 -4.394 1.00 0.00 C ATOM 752 CZ PHE B 20 5.440 3.695 -4.951 1.00 0.00 C ATOM 0 H PHE B 20 2.814 0.945 -8.153 1.00 0.00 H new ATOM 0 HA PHE B 20 5.696 0.103 -8.591 1.00 0.00 H new ATOM 0 HB2 PHE B 20 3.726 -0.565 -6.332 1.00 0.00 H new ATOM 0 HB3 PHE B 20 5.447 -0.892 -6.349 1.00 0.00 H new ATOM 0 HD1 PHE B 20 6.490 1.684 -7.487 1.00 0.00 H new ATOM 0 HD2 PHE B 20 3.466 0.954 -4.524 1.00 0.00 H new ATOM 0 HE1 PHE B 20 6.924 3.916 -6.497 1.00 0.00 H new ATOM 0 HE2 PHE B 20 3.900 3.186 -3.533 1.00 0.00 H new ATOM 0 HZ PHE B 20 5.629 4.667 -4.519 1.00 0.00 H new ATOM 762 N VAL B 21 4.904 -2.440 -8.675 1.00 0.00 N ATOM 763 CA VAL B 21 4.460 -3.731 -9.272 1.00 0.00 C ATOM 764 C VAL B 21 4.925 -4.906 -8.405 1.00 0.00 C ATOM 765 O VAL B 21 6.064 -5.324 -8.470 1.00 0.00 O ATOM 766 CB VAL B 21 5.127 -3.786 -10.647 1.00 0.00 C ATOM 767 CG1 VAL B 21 4.668 -2.594 -11.489 1.00 0.00 C ATOM 768 CG2 VAL B 21 6.647 -3.734 -10.479 1.00 0.00 C ATOM 0 H VAL B 21 5.780 -2.481 -8.155 1.00 0.00 H new ATOM 0 HA VAL B 21 3.374 -3.798 -9.342 1.00 0.00 H new ATOM 0 HB VAL B 21 4.846 -4.713 -11.147 1.00 0.00 H new ATOM 0 HG11 VAL B 21 5.145 -2.635 -12.468 1.00 0.00 H new ATOM 0 HG12 VAL B 21 3.585 -2.630 -11.611 1.00 0.00 H new ATOM 0 HG13 VAL B 21 4.947 -1.666 -10.989 1.00 0.00 H new ATOM 0 HG21 VAL B 21 7.123 -3.773 -11.459 1.00 0.00 H new ATOM 0 HG22 VAL B 21 6.926 -2.808 -9.977 1.00 0.00 H new ATOM 0 HG23 VAL B 21 6.976 -4.584 -9.881 1.00 0.00 H new