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= -0.308 K(o=-0.31,f=-2.8!) USER MOD Single : A 13 LYS NZ :NH3+ 159:sc= -0.0387 (180deg=-0.949) USER MOD Single : A 18 GLN : amide:sc= -4.48! C(o=-4.5!,f=-4.9!) USER MOD Single : A 19 THR OG1 : rot -130:sc= -2.9! 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= -3.88! C(o=-3.9!,f=-11!) USER MOD Single : B 18 GLN : amide:sc= -12.9! C(o=-13!,f=-11!) USER MOD Single : B 19 THR OG1 : rot -85:sc= -2.15! USER MOD ----------------------------------------------------------------- ATOM 76 N ILE A 5 -6.840 -7.717 -10.763 1.00 0.00 N ATOM 77 CA ILE A 5 -7.985 -6.763 -10.836 1.00 0.00 C ATOM 78 C ILE A 5 -7.486 -5.339 -10.549 1.00 0.00 C ATOM 79 O ILE A 5 -6.302 -5.106 -10.408 1.00 0.00 O ATOM 80 CB ILE A 5 -8.982 -7.267 -9.770 1.00 0.00 C ATOM 81 CG1 ILE A 5 -10.331 -7.549 -10.437 1.00 0.00 C ATOM 82 CG2 ILE A 5 -9.179 -6.233 -8.652 1.00 0.00 C ATOM 83 CD1 ILE A 5 -10.835 -6.283 -11.132 1.00 0.00 C ATOM 0 HA ILE A 5 -8.458 -6.722 -11.817 1.00 0.00 H new ATOM 0 HB ILE A 5 -8.576 -8.176 -9.326 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -10.228 -8.357 -11.161 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -11.055 -7.879 -9.692 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -9.887 -6.620 -7.919 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -8.224 -6.037 -8.166 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -9.567 -5.307 -9.077 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -11.795 -6.486 -11.606 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -10.954 -5.487 -10.397 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -10.115 -5.972 -11.889 1.00 0.00 H new ATOM 95 N ILE A 6 -8.375 -4.388 -10.463 1.00 0.00 N ATOM 96 CA ILE A 6 -7.935 -2.992 -10.185 1.00 0.00 C ATOM 97 C ILE A 6 -9.067 -2.187 -9.540 1.00 0.00 C ATOM 98 O ILE A 6 -10.096 -1.951 -10.141 1.00 0.00 O ATOM 99 CB ILE A 6 -7.575 -2.407 -11.550 1.00 0.00 C ATOM 100 CG1 ILE A 6 -6.409 -3.195 -12.151 1.00 0.00 C ATOM 101 CG2 ILE A 6 -7.168 -0.942 -11.387 1.00 0.00 C ATOM 102 CD1 ILE A 6 -5.866 -2.451 -13.372 1.00 0.00 C ATOM 0 H ILE A 6 -9.381 -4.516 -10.572 1.00 0.00 H new ATOM 0 HA ILE A 6 -7.094 -2.962 -9.492 1.00 0.00 H new ATOM 0 HB ILE A 6 -8.439 -2.473 -12.212 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -5.621 -3.322 -11.409 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -6.740 -4.193 -12.438 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -6.911 -0.525 -12.361 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -7.998 -0.379 -10.959 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -6.305 -0.876 -10.725 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -5.035 -3.012 -13.800 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -6.656 -2.347 -14.116 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -5.519 -1.462 -13.071 1.00 0.00 H new ATOM 114 N ARG A 7 -8.876 -1.756 -8.325 1.00 0.00 N ATOM 115 CA ARG A 7 -9.929 -0.955 -7.638 1.00 0.00 C ATOM 116 C ARG A 7 -9.391 0.444 -7.331 1.00 0.00 C ATOM 117 O ARG A 7 -8.330 0.597 -6.759 1.00 0.00 O ATOM 118 CB ARG A 7 -10.223 -1.714 -6.344 1.00 0.00 C ATOM 119 CG ARG A 7 -11.712 -2.060 -6.281 1.00 0.00 C ATOM 120 CD ARG A 7 -11.892 -3.573 -6.422 1.00 0.00 C ATOM 121 NE ARG A 7 -13.314 -3.754 -6.826 1.00 0.00 N ATOM 122 CZ ARG A 7 -13.605 -4.442 -7.895 1.00 0.00 C ATOM 123 NH1 ARG A 7 -13.273 -3.988 -9.074 1.00 0.00 N ATOM 124 NH2 ARG A 7 -14.230 -5.583 -7.788 1.00 0.00 N ATOM 0 H ARG A 7 -8.033 -1.924 -7.775 1.00 0.00 H new ATOM 0 HA ARG A 7 -10.826 -0.831 -8.245 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -9.625 -2.624 -6.300 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -9.943 -1.107 -5.483 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -12.135 -1.719 -5.336 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -12.250 -1.544 -7.076 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -11.214 -3.984 -7.170 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -11.680 -4.085 -5.484 1.00 0.00 H new ATOM 0 HE ARG A 7 -14.060 -3.340 -6.267 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -12.786 -3.096 -9.158 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -13.500 -4.526 -9.910 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -14.491 -5.937 -6.868 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -14.457 -6.120 -8.625 1.00 0.00 H new ATOM 138 N TYR A 8 -10.105 1.467 -7.711 1.00 0.00 N ATOM 139 CA TYR A 8 -9.613 2.848 -7.441 1.00 0.00 C ATOM 140 C TYR A 8 -10.778 3.829 -7.308 1.00 0.00 C ATOM 141 O TYR A 8 -11.929 3.476 -7.471 1.00 0.00 O ATOM 142 CB TYR A 8 -8.760 3.205 -8.658 1.00 0.00 C ATOM 143 CG TYR A 8 -9.622 3.199 -9.898 1.00 0.00 C ATOM 144 CD1 TYR A 8 -10.133 1.992 -10.390 1.00 0.00 C ATOM 145 CD2 TYR A 8 -9.910 4.401 -10.555 1.00 0.00 C ATOM 146 CE1 TYR A 8 -10.931 1.988 -11.540 1.00 0.00 C ATOM 147 CE2 TYR A 8 -10.709 4.396 -11.705 1.00 0.00 C ATOM 148 CZ TYR A 8 -11.220 3.189 -12.198 1.00 0.00 C ATOM 149 OH TYR A 8 -12.008 3.184 -13.330 1.00 0.00 O ATOM 0 H TYR A 8 -11.002 1.408 -8.194 1.00 0.00 H new ATOM 0 HA TYR A 8 -9.053 2.902 -6.507 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -8.307 4.187 -8.522 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -7.944 2.490 -8.766 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -9.912 1.065 -9.883 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -9.516 5.332 -10.175 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -11.324 1.057 -11.920 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -10.931 5.323 -12.212 1.00 0.00 H new ATOM 0 HH TYR A 8 -12.111 4.101 -13.661 1.00 0.00 H new ATOM 159 N PHE A 9 -10.477 5.065 -7.017 1.00 0.00 N ATOM 160 CA PHE A 9 -11.551 6.091 -6.874 1.00 0.00 C ATOM 161 C PHE A 9 -11.143 7.355 -7.632 1.00 0.00 C ATOM 162 O PHE A 9 -10.288 7.323 -8.496 1.00 0.00 O ATOM 163 CB PHE A 9 -11.663 6.390 -5.370 1.00 0.00 C ATOM 164 CG PHE A 9 -11.252 5.184 -4.553 1.00 0.00 C ATOM 165 CD1 PHE A 9 -11.992 3.997 -4.629 1.00 0.00 C ATOM 166 CD2 PHE A 9 -10.128 5.256 -3.720 1.00 0.00 C ATOM 167 CE1 PHE A 9 -11.607 2.883 -3.873 1.00 0.00 C ATOM 168 CE2 PHE A 9 -9.744 4.143 -2.964 1.00 0.00 C ATOM 169 CZ PHE A 9 -10.484 2.957 -3.039 1.00 0.00 C ATOM 0 H PHE A 9 -9.529 5.411 -6.871 1.00 0.00 H new ATOM 0 HA PHE A 9 -12.503 5.744 -7.277 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -11.031 7.241 -5.115 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -12.688 6.669 -5.125 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -12.859 3.941 -5.270 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -9.558 6.171 -3.661 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -12.176 1.967 -3.933 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -8.877 4.199 -2.323 1.00 0.00 H new ATOM 0 HZ PHE A 9 -10.189 2.099 -2.454 1.00 0.00 H new ATOM 179 N TYR A 10 -11.737 8.468 -7.313 1.00 0.00 N ATOM 180 CA TYR A 10 -11.366 9.731 -8.015 1.00 0.00 C ATOM 181 C TYR A 10 -11.582 10.932 -7.094 1.00 0.00 C ATOM 182 O TYR A 10 -12.666 11.160 -6.594 1.00 0.00 O ATOM 183 CB TYR A 10 -12.296 9.810 -9.226 1.00 0.00 C ATOM 184 CG TYR A 10 -11.635 10.630 -10.309 1.00 0.00 C ATOM 185 CD1 TYR A 10 -11.033 11.853 -9.991 1.00 0.00 C ATOM 186 CD2 TYR A 10 -11.623 10.167 -11.630 1.00 0.00 C ATOM 187 CE1 TYR A 10 -10.421 12.614 -10.995 1.00 0.00 C ATOM 188 CE2 TYR A 10 -11.010 10.926 -12.633 1.00 0.00 C ATOM 189 CZ TYR A 10 -10.409 12.150 -12.315 1.00 0.00 C ATOM 190 OH TYR A 10 -9.804 12.900 -13.304 1.00 0.00 O ATOM 0 H TYR A 10 -12.461 8.561 -6.600 1.00 0.00 H new ATOM 0 HA TYR A 10 -10.317 9.741 -8.310 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -12.517 8.809 -9.596 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -13.246 10.261 -8.941 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -11.040 12.210 -8.972 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -12.087 9.223 -11.875 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -9.958 13.559 -10.750 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -11.000 10.568 -13.652 1.00 0.00 H new ATOM 0 HH TYR A 10 -9.884 12.434 -14.163 1.00 0.00 H new ATOM 200 N ASN A 11 -10.556 11.705 -6.868 1.00 0.00 N ATOM 201 CA ASN A 11 -10.697 12.894 -5.981 1.00 0.00 C ATOM 202 C ASN A 11 -10.240 14.154 -6.720 1.00 0.00 C ATOM 203 O ASN A 11 -9.152 14.650 -6.508 1.00 0.00 O ATOM 204 CB ASN A 11 -9.785 12.609 -4.788 1.00 0.00 C ATOM 205 CG ASN A 11 -10.636 12.373 -3.539 1.00 0.00 C ATOM 206 OD1 ASN A 11 -11.840 12.230 -3.627 1.00 0.00 O ATOM 207 ND2 ASN A 11 -10.057 12.327 -2.370 1.00 0.00 N ATOM 0 H ASN A 11 -9.625 11.564 -7.260 1.00 0.00 H new ATOM 0 HA ASN A 11 -11.728 13.062 -5.671 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -9.167 11.734 -4.990 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -9.108 13.448 -4.626 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -10.615 12.171 -1.530 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -9.047 12.447 -2.296 1.00 0.00 H new ATOM 214 N ALA A 12 -11.066 14.675 -7.588 1.00 0.00 N ATOM 215 CA ALA A 12 -10.682 15.904 -8.342 1.00 0.00 C ATOM 216 C ALA A 12 -10.425 17.057 -7.365 1.00 0.00 C ATOM 217 O ALA A 12 -9.768 16.886 -6.359 1.00 0.00 O ATOM 218 CB ALA A 12 -11.884 16.206 -9.238 1.00 0.00 C ATOM 0 H ALA A 12 -11.990 14.303 -7.807 1.00 0.00 H new ATOM 0 HA ALA A 12 -9.769 15.773 -8.923 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -11.682 17.100 -9.829 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -12.062 15.363 -9.905 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -12.766 16.371 -8.620 1.00 0.00 H new ATOM 224 N LYS A 13 -10.922 18.232 -7.661 1.00 0.00 N ATOM 225 CA LYS A 13 -10.705 19.406 -6.761 1.00 0.00 C ATOM 226 C LYS A 13 -9.226 19.764 -6.759 1.00 0.00 C ATOM 227 O LYS A 13 -8.824 20.842 -7.148 1.00 0.00 O ATOM 228 CB LYS A 13 -11.154 18.939 -5.374 1.00 0.00 C ATOM 229 CG LYS A 13 -12.462 18.154 -5.493 1.00 0.00 C ATOM 230 CD LYS A 13 -13.264 18.296 -4.198 1.00 0.00 C ATOM 231 CE LYS A 13 -14.674 17.739 -4.406 1.00 0.00 C ATOM 232 NZ LYS A 13 -14.471 16.309 -4.770 1.00 0.00 N ATOM 0 H LYS A 13 -11.474 18.430 -8.496 1.00 0.00 H new ATOM 0 HA LYS A 13 -11.257 20.291 -7.077 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -10.383 18.314 -4.923 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -11.293 19.798 -4.718 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -13.045 18.524 -6.336 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -12.251 17.103 -5.689 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -12.766 17.761 -3.389 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -13.316 19.344 -3.903 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -15.274 17.835 -3.501 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -15.199 18.277 -5.195 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -15.345 15.776 -4.584 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -14.230 16.238 -5.779 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -13.696 15.912 -4.201 1.00 0.00 H new ATOM 246 N ASP A 14 -8.419 18.840 -6.349 1.00 0.00 N ATOM 247 CA ASP A 14 -6.954 19.059 -6.337 1.00 0.00 C ATOM 248 C ASP A 14 -6.316 18.120 -7.361 1.00 0.00 C ATOM 249 O ASP A 14 -5.111 18.067 -7.507 1.00 0.00 O ATOM 250 CB ASP A 14 -6.505 18.705 -4.919 1.00 0.00 C ATOM 251 CG ASP A 14 -7.338 19.496 -3.907 1.00 0.00 C ATOM 252 OD1 ASP A 14 -7.222 20.711 -3.895 1.00 0.00 O ATOM 253 OD2 ASP A 14 -8.077 18.874 -3.163 1.00 0.00 O ATOM 0 H ASP A 14 -8.717 17.923 -6.015 1.00 0.00 H new ATOM 0 HA ASP A 14 -6.669 20.079 -6.593 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -6.622 17.635 -4.745 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -5.447 18.934 -4.793 1.00 0.00 H new ATOM 258 N GLY A 15 -7.125 17.376 -8.078 1.00 0.00 N ATOM 259 CA GLY A 15 -6.570 16.443 -9.099 1.00 0.00 C ATOM 260 C GLY A 15 -5.815 15.307 -8.406 1.00 0.00 C ATOM 261 O GLY A 15 -4.602 15.242 -8.443 1.00 0.00 O ATOM 0 H GLY A 15 -8.142 17.377 -7.998 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -7.376 16.037 -9.710 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -5.901 16.980 -9.771 1.00 0.00 H new ATOM 265 N LEU A 16 -6.521 14.407 -7.778 1.00 0.00 N ATOM 266 CA LEU A 16 -5.840 13.275 -7.087 1.00 0.00 C ATOM 267 C LEU A 16 -6.743 12.040 -7.081 1.00 0.00 C ATOM 268 O LEU A 16 -7.841 12.064 -6.559 1.00 0.00 O ATOM 269 CB LEU A 16 -5.594 13.772 -5.662 1.00 0.00 C ATOM 270 CG LEU A 16 -4.664 12.798 -4.935 1.00 0.00 C ATOM 271 CD1 LEU A 16 -3.635 13.583 -4.123 1.00 0.00 C ATOM 272 CD2 LEU A 16 -5.488 11.914 -3.996 1.00 0.00 C ATOM 0 H LEU A 16 -7.539 14.406 -7.713 1.00 0.00 H new ATOM 0 HA LEU A 16 -4.913 12.985 -7.581 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.150 14.767 -5.684 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -6.540 13.857 -5.127 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.149 12.174 -5.665 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -2.973 12.888 -3.606 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -3.049 14.214 -4.791 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -4.148 14.208 -3.392 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.827 11.219 -3.477 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -6.003 12.539 -3.266 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -6.222 11.353 -4.575 1.00 0.00 H new ATOM 297 N GLN A 18 -6.825 7.831 -6.186 1.00 0.00 N ATOM 298 CA GLN A 18 -6.080 6.659 -5.644 1.00 0.00 C ATOM 299 C GLN A 18 -6.503 5.381 -6.372 1.00 0.00 C ATOM 300 O GLN A 18 -7.622 5.254 -6.827 1.00 0.00 O ATOM 301 CB GLN A 18 -6.468 6.590 -4.167 1.00 0.00 C ATOM 302 CG GLN A 18 -5.305 6.013 -3.360 1.00 0.00 C ATOM 303 CD GLN A 18 -4.711 7.104 -2.467 1.00 0.00 C ATOM 304 OE1 GLN A 18 -5.390 8.043 -2.103 1.00 0.00 O ATOM 305 NE2 GLN A 18 -3.462 7.019 -2.098 1.00 0.00 N ATOM 0 HA GLN A 18 -5.003 6.757 -5.777 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -6.721 7.585 -3.800 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -7.355 5.969 -4.042 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -5.651 5.178 -2.751 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -4.541 5.622 -4.032 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -2.892 6.230 -2.404 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -3.056 7.741 -1.504 1.00 0.00 H new ATOM 314 N THR A 19 -5.615 4.433 -6.486 1.00 0.00 N ATOM 315 CA THR A 19 -5.966 3.164 -7.186 1.00 0.00 C ATOM 316 C THR A 19 -5.183 1.997 -6.579 1.00 0.00 C ATOM 317 O THR A 19 -4.149 1.603 -7.077 1.00 0.00 O ATOM 318 CB THR A 19 -5.558 3.390 -8.640 1.00 0.00 C ATOM 319 OG1 THR A 19 -6.374 4.405 -9.208 1.00 0.00 O ATOM 320 CG2 THR A 19 -5.728 2.092 -9.429 1.00 0.00 C ATOM 0 H THR A 19 -4.662 4.481 -6.125 1.00 0.00 H new ATOM 0 HA THR A 19 -7.024 2.917 -7.096 1.00 0.00 H new ATOM 0 HB THR A 19 -4.514 3.700 -8.680 1.00 0.00 H new ATOM 0 HG1 THR A 19 -6.738 4.092 -10.062 1.00 0.00 H new ATOM 0 HG21 THR A 19 -5.436 2.256 -10.466 1.00 0.00 H new ATOM 0 HG22 THR A 19 -5.098 1.316 -8.993 1.00 0.00 H new ATOM 0 HG23 THR A 19 -6.771 1.777 -9.391 1.00 0.00 H new ATOM 328 N PHE A 20 -5.670 1.444 -5.503 1.00 0.00 N ATOM 329 CA PHE A 20 -4.949 0.309 -4.860 1.00 0.00 C ATOM 330 C PHE A 20 -5.423 -1.023 -5.458 1.00 0.00 C ATOM 331 O PHE A 20 -6.603 -1.259 -5.625 1.00 0.00 O ATOM 332 CB PHE A 20 -5.294 0.433 -3.362 1.00 0.00 C ATOM 333 CG PHE A 20 -5.709 -0.906 -2.784 1.00 0.00 C ATOM 334 CD1 PHE A 20 -4.736 -1.837 -2.401 1.00 0.00 C ATOM 335 CD2 PHE A 20 -7.067 -1.212 -2.637 1.00 0.00 C ATOM 336 CE1 PHE A 20 -5.122 -3.075 -1.869 1.00 0.00 C ATOM 337 CE2 PHE A 20 -7.453 -2.448 -2.107 1.00 0.00 C ATOM 338 CZ PHE A 20 -6.481 -3.379 -1.723 1.00 0.00 C ATOM 0 H PHE A 20 -6.534 1.728 -5.042 1.00 0.00 H new ATOM 0 HA PHE A 20 -3.871 0.336 -5.020 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -4.431 0.816 -2.817 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -6.100 1.155 -3.230 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -3.688 -1.601 -2.515 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -7.817 -0.494 -2.933 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -4.372 -3.793 -1.572 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -8.501 -2.684 -1.994 1.00 0.00 H new ATOM 0 HZ PHE A 20 -6.779 -4.333 -1.314 1.00 0.00 H new ATOM 348 N VAL A 21 -4.504 -1.892 -5.777 1.00 0.00 N ATOM 349 CA VAL A 21 -4.885 -3.210 -6.360 1.00 0.00 C ATOM 350 C VAL A 21 -4.168 -4.340 -5.615 1.00 0.00 C ATOM 351 O VAL A 21 -3.307 -4.103 -4.791 1.00 0.00 O ATOM 352 CB VAL A 21 -4.419 -3.146 -7.814 1.00 0.00 C ATOM 353 CG1 VAL A 21 -4.683 -4.491 -8.494 1.00 0.00 C ATOM 354 CG2 VAL A 21 -5.187 -2.044 -8.545 1.00 0.00 C ATOM 0 H VAL A 21 -3.502 -1.746 -5.659 1.00 0.00 H new ATOM 0 HA VAL A 21 -5.955 -3.406 -6.283 1.00 0.00 H new ATOM 0 HB VAL A 21 -3.352 -2.928 -7.846 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -4.351 -4.446 -9.531 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -4.136 -5.276 -7.972 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -5.750 -4.711 -8.464 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -4.856 -1.997 -9.582 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -6.254 -2.263 -8.514 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -4.999 -1.086 -8.060 1.00 0.00 H new ATOM 364 N TYR A 22 -4.516 -5.564 -5.899 1.00 0.00 N ATOM 365 CA TYR A 22 -3.853 -6.709 -5.207 1.00 0.00 C ATOM 366 C TYR A 22 -4.178 -8.019 -5.930 1.00 0.00 C ATOM 367 O TYR A 22 -5.307 -8.267 -6.306 1.00 0.00 O ATOM 368 CB TYR A 22 -4.443 -6.710 -3.795 1.00 0.00 C ATOM 369 CG TYR A 22 -3.978 -7.940 -3.051 1.00 0.00 C ATOM 370 CD1 TYR A 22 -2.651 -8.371 -3.169 1.00 0.00 C ATOM 371 CD2 TYR A 22 -4.874 -8.649 -2.240 1.00 0.00 C ATOM 372 CE1 TYR A 22 -2.220 -9.511 -2.478 1.00 0.00 C ATOM 373 CE2 TYR A 22 -4.443 -9.789 -1.550 1.00 0.00 C ATOM 374 CZ TYR A 22 -3.116 -10.221 -1.668 1.00 0.00 C ATOM 375 OH TYR A 22 -2.691 -11.344 -0.988 1.00 0.00 O ATOM 0 H TYR A 22 -5.230 -5.823 -6.580 1.00 0.00 H new ATOM 0 HA TYR A 22 -2.767 -6.616 -5.193 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -4.135 -5.811 -3.261 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -5.532 -6.693 -3.845 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -1.959 -7.824 -3.793 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -5.897 -8.316 -2.147 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -1.196 -9.843 -2.570 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -5.135 -10.336 -0.926 1.00 0.00 H new ATOM 0 HH TYR A 22 -3.437 -11.716 -0.472 1.00 0.00 H new ATOM 385 N GLY A 23 -3.199 -8.857 -6.134 1.00 0.00 N ATOM 386 CA GLY A 23 -3.460 -10.145 -6.838 1.00 0.00 C ATOM 387 C GLY A 23 -4.114 -11.135 -5.872 1.00 0.00 C ATOM 388 O GLY A 23 -3.845 -11.133 -4.687 1.00 0.00 O ATOM 0 H GLY A 23 -2.232 -8.707 -5.845 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.110 -9.976 -7.697 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.526 -10.558 -7.221 1.00 0.00 H new ATOM 454 N ARG B 4 1.710 -11.581 -5.830 1.00 0.00 N ATOM 455 CA ARG B 4 2.056 -10.289 -6.490 1.00 0.00 C ATOM 456 C ARG B 4 0.981 -9.237 -6.199 1.00 0.00 C ATOM 457 O ARG B 4 -0.190 -9.441 -6.454 1.00 0.00 O ATOM 458 CB ARG B 4 2.104 -10.613 -7.984 1.00 0.00 C ATOM 459 CG ARG B 4 3.485 -10.260 -8.541 1.00 0.00 C ATOM 460 CD ARG B 4 3.408 -10.144 -10.065 1.00 0.00 C ATOM 461 NE ARG B 4 3.366 -11.549 -10.557 1.00 0.00 N ATOM 462 CZ ARG B 4 3.365 -11.792 -11.839 1.00 0.00 C ATOM 463 NH1 ARG B 4 2.319 -11.493 -12.560 1.00 0.00 N ATOM 464 NH2 ARG B 4 4.411 -12.333 -12.401 1.00 0.00 N ATOM 0 HA ARG B 4 3.000 -9.880 -6.130 1.00 0.00 H new ATOM 0 HB2 ARG B 4 1.896 -11.671 -8.144 1.00 0.00 H new ATOM 0 HB3 ARG B 4 1.333 -10.053 -8.513 1.00 0.00 H new ATOM 0 HG2 ARG B 4 3.832 -9.320 -8.112 1.00 0.00 H new ATOM 0 HG3 ARG B 4 4.208 -11.026 -8.260 1.00 0.00 H new ATOM 0 HD2 ARG B 4 2.521 -9.591 -10.374 1.00 0.00 H new ATOM 0 HD3 ARG B 4 4.271 -9.612 -10.464 1.00 0.00 H new ATOM 0 HE ARG B 4 3.338 -12.322 -9.892 1.00 0.00 H new ATOM 0 HH11 ARG B 4 1.502 -11.069 -12.121 1.00 0.00 H new ATOM 0 HH12 ARG B 4 2.319 -11.683 -13.562 1.00 0.00 H new ATOM 0 HH21 ARG B 4 5.229 -12.566 -11.838 1.00 0.00 H new ATOM 0 HH22 ARG B 4 4.410 -12.523 -13.403 1.00 0.00 H new ATOM 478 N ILE B 5 1.374 -8.110 -5.670 1.00 0.00 N ATOM 479 CA ILE B 5 0.379 -7.041 -5.366 1.00 0.00 C ATOM 480 C ILE B 5 0.624 -5.828 -6.267 1.00 0.00 C ATOM 481 O ILE B 5 1.616 -5.753 -6.965 1.00 0.00 O ATOM 482 CB ILE B 5 0.619 -6.682 -3.898 1.00 0.00 C ATOM 483 CG1 ILE B 5 0.361 -7.913 -3.027 1.00 0.00 C ATOM 484 CG2 ILE B 5 -0.333 -5.559 -3.481 1.00 0.00 C ATOM 485 CD1 ILE B 5 1.623 -8.250 -2.232 1.00 0.00 C ATOM 0 H ILE B 5 2.340 -7.883 -5.435 1.00 0.00 H new ATOM 0 HA ILE B 5 -0.647 -7.365 -5.540 1.00 0.00 H new ATOM 0 HB ILE B 5 1.649 -6.350 -3.770 1.00 0.00 H new ATOM 0 HG12 ILE B 5 -0.470 -7.723 -2.347 1.00 0.00 H new ATOM 0 HG13 ILE B 5 0.075 -8.760 -3.651 1.00 0.00 H new ATOM 0 HG21 ILE B 5 -0.160 -5.305 -2.435 1.00 0.00 H new ATOM 0 HG22 ILE B 5 -0.154 -4.681 -4.102 1.00 0.00 H new ATOM 0 HG23 ILE B 5 -1.364 -5.890 -3.609 1.00 0.00 H new ATOM 0 HD11 ILE B 5 1.439 -9.127 -1.612 1.00 0.00 H new ATOM 0 HD12 ILE B 5 2.442 -8.458 -2.920 1.00 0.00 H new ATOM 0 HD13 ILE B 5 1.889 -7.405 -1.596 1.00 0.00 H new ATOM 497 N ILE B 6 -0.272 -4.881 -6.262 1.00 0.00 N ATOM 498 CA ILE B 6 -0.087 -3.678 -7.121 1.00 0.00 C ATOM 499 C ILE B 6 -0.506 -2.415 -6.364 1.00 0.00 C ATOM 500 O ILE B 6 -1.596 -2.329 -5.832 1.00 0.00 O ATOM 501 CB ILE B 6 -1.002 -3.916 -8.327 1.00 0.00 C ATOM 502 CG1 ILE B 6 -0.315 -4.874 -9.304 1.00 0.00 C ATOM 503 CG2 ILE B 6 -1.287 -2.589 -9.036 1.00 0.00 C ATOM 504 CD1 ILE B 6 0.838 -4.153 -10.002 1.00 0.00 C ATOM 0 H ILE B 6 -1.124 -4.888 -5.701 1.00 0.00 H new ATOM 0 HA ILE B 6 0.952 -3.534 -7.418 1.00 0.00 H new ATOM 0 HB ILE B 6 -1.942 -4.349 -7.984 1.00 0.00 H new ATOM 0 HG12 ILE B 6 0.059 -5.748 -8.770 1.00 0.00 H new ATOM 0 HG13 ILE B 6 -1.032 -5.234 -10.042 1.00 0.00 H new ATOM 0 HG21 ILE B 6 -1.938 -2.766 -9.892 1.00 0.00 H new ATOM 0 HG22 ILE B 6 -1.777 -1.904 -8.344 1.00 0.00 H new ATOM 0 HG23 ILE B 6 -0.349 -2.150 -9.378 1.00 0.00 H new ATOM 0 HD11 ILE B 6 1.326 -4.836 -10.697 1.00 0.00 H new ATOM 0 HD12 ILE B 6 0.451 -3.293 -10.549 1.00 0.00 H new ATOM 0 HD13 ILE B 6 1.559 -3.815 -9.258 1.00 0.00 H new ATOM 516 N ARG B 7 0.350 -1.432 -6.317 1.00 0.00 N ATOM 517 CA ARG B 7 0.000 -0.172 -5.603 1.00 0.00 C ATOM 518 C ARG B 7 -0.112 0.979 -6.605 1.00 0.00 C ATOM 519 O ARG B 7 0.857 1.643 -6.914 1.00 0.00 O ATOM 520 CB ARG B 7 1.155 0.071 -4.631 1.00 0.00 C ATOM 521 CG ARG B 7 0.594 0.456 -3.261 1.00 0.00 C ATOM 522 CD ARG B 7 -0.007 -0.782 -2.589 1.00 0.00 C ATOM 523 NE ARG B 7 1.038 -1.246 -1.635 1.00 0.00 N ATOM 524 CZ ARG B 7 0.784 -1.284 -0.356 1.00 0.00 C ATOM 525 NH1 ARG B 7 -0.190 -2.029 0.093 1.00 0.00 N ATOM 526 NH2 ARG B 7 1.501 -0.577 0.474 1.00 0.00 N ATOM 0 H ARG B 7 1.277 -1.447 -6.742 1.00 0.00 H new ATOM 0 HA ARG B 7 -0.956 -0.240 -5.084 1.00 0.00 H new ATOM 0 HB2 ARG B 7 1.768 -0.826 -4.546 1.00 0.00 H new ATOM 0 HB3 ARG B 7 1.801 0.864 -5.008 1.00 0.00 H new ATOM 0 HG2 ARG B 7 1.384 0.874 -2.637 1.00 0.00 H new ATOM 0 HG3 ARG B 7 -0.167 1.228 -3.372 1.00 0.00 H new ATOM 0 HD2 ARG B 7 -0.935 -0.539 -2.071 1.00 0.00 H new ATOM 0 HD3 ARG B 7 -0.244 -1.554 -3.322 1.00 0.00 H new ATOM 0 HE ARG B 7 1.953 -1.534 -1.982 1.00 0.00 H new ATOM 0 HH11 ARG B 7 -0.751 -2.580 -0.556 1.00 0.00 H new ATOM 0 HH12 ARG B 7 -0.390 -2.060 1.093 1.00 0.00 H new ATOM 0 HH21 ARG B 7 2.261 0.006 0.123 1.00 0.00 H new ATOM 0 HH22 ARG B 7 1.302 -0.607 1.474 1.00 0.00 H new ATOM 540 N TYR B 8 -1.287 1.212 -7.120 1.00 0.00 N ATOM 541 CA TYR B 8 -1.463 2.315 -8.108 1.00 0.00 C ATOM 542 C TYR B 8 -2.022 3.563 -7.417 1.00 0.00 C ATOM 543 O TYR B 8 -2.890 3.482 -6.571 1.00 0.00 O ATOM 544 CB TYR B 8 -2.463 1.771 -9.128 1.00 0.00 C ATOM 545 CG TYR B 8 -1.761 1.524 -10.442 1.00 0.00 C ATOM 546 CD1 TYR B 8 -1.060 0.329 -10.647 1.00 0.00 C ATOM 547 CD2 TYR B 8 -1.812 2.489 -11.456 1.00 0.00 C ATOM 548 CE1 TYR B 8 -0.411 0.100 -11.866 1.00 0.00 C ATOM 549 CE2 TYR B 8 -1.163 2.259 -12.674 1.00 0.00 C ATOM 550 CZ TYR B 8 -0.462 1.064 -12.879 1.00 0.00 C ATOM 551 OH TYR B 8 0.178 0.839 -14.081 1.00 0.00 O ATOM 0 H TYR B 8 -2.133 0.687 -6.900 1.00 0.00 H new ATOM 0 HA TYR B 8 -0.522 2.608 -8.574 1.00 0.00 H new ATOM 0 HB2 TYR B 8 -2.906 0.845 -8.761 1.00 0.00 H new ATOM 0 HB3 TYR B 8 -3.278 2.481 -9.267 1.00 0.00 H new ATOM 0 HD1 TYR B 8 -1.020 -0.415 -9.865 1.00 0.00 H new ATOM 0 HD2 TYR B 8 -2.352 3.411 -11.298 1.00 0.00 H new ATOM 0 HE1 TYR B 8 0.130 -0.821 -12.025 1.00 0.00 H new ATOM 0 HE2 TYR B 8 -1.203 3.003 -13.456 1.00 0.00 H new ATOM 0 HH TYR B 8 0.042 1.608 -14.673 1.00 0.00 H new ATOM 561 N PHE B 9 -1.529 4.717 -7.769 1.00 0.00 N ATOM 562 CA PHE B 9 -2.033 5.967 -7.132 1.00 0.00 C ATOM 563 C PHE B 9 -1.916 7.141 -8.108 1.00 0.00 C ATOM 564 O PHE B 9 -0.866 7.734 -8.255 1.00 0.00 O ATOM 565 CB PHE B 9 -1.127 6.181 -5.919 1.00 0.00 C ATOM 566 CG PHE B 9 -1.409 7.533 -5.313 1.00 0.00 C ATOM 567 CD1 PHE B 9 -2.666 7.804 -4.759 1.00 0.00 C ATOM 568 CD2 PHE B 9 -0.413 8.515 -5.303 1.00 0.00 C ATOM 569 CE1 PHE B 9 -2.927 9.060 -4.197 1.00 0.00 C ATOM 570 CE2 PHE B 9 -0.673 9.770 -4.741 1.00 0.00 C ATOM 571 CZ PHE B 9 -1.930 10.042 -4.188 1.00 0.00 C ATOM 0 H PHE B 9 -0.800 4.850 -8.469 1.00 0.00 H new ATOM 0 HA PHE B 9 -3.083 5.896 -6.849 1.00 0.00 H new ATOM 0 HB2 PHE B 9 -1.298 5.397 -5.181 1.00 0.00 H new ATOM 0 HB3 PHE B 9 -0.081 6.115 -6.217 1.00 0.00 H new ATOM 0 HD1 PHE B 9 -3.434 7.045 -4.765 1.00 0.00 H new ATOM 0 HD2 PHE B 9 0.557 8.305 -5.729 1.00 0.00 H new ATOM 0 HE1 PHE B 9 -3.897 9.271 -3.771 1.00 0.00 H new ATOM 0 HE2 PHE B 9 0.096 10.528 -4.734 1.00 0.00 H new ATOM 0 HZ PHE B 9 -2.130 11.010 -3.754 1.00 0.00 H new ATOM 581 N TYR B 10 -2.984 7.481 -8.776 1.00 0.00 N ATOM 582 CA TYR B 10 -2.925 8.615 -9.742 1.00 0.00 C ATOM 583 C TYR B 10 -2.682 9.932 -9.001 1.00 0.00 C ATOM 584 O TYR B 10 -3.291 10.210 -7.988 1.00 0.00 O ATOM 585 CB TYR B 10 -4.290 8.631 -10.429 1.00 0.00 C ATOM 586 CG TYR B 10 -4.367 9.814 -11.364 1.00 0.00 C ATOM 587 CD1 TYR B 10 -4.595 11.097 -10.853 1.00 0.00 C ATOM 588 CD2 TYR B 10 -4.210 9.627 -12.743 1.00 0.00 C ATOM 589 CE1 TYR B 10 -4.666 12.194 -11.721 1.00 0.00 C ATOM 590 CE2 TYR B 10 -4.282 10.723 -13.611 1.00 0.00 C ATOM 591 CZ TYR B 10 -4.510 12.007 -13.100 1.00 0.00 C ATOM 592 OH TYR B 10 -4.580 13.087 -13.956 1.00 0.00 O ATOM 0 H TYR B 10 -3.893 7.024 -8.695 1.00 0.00 H new ATOM 0 HA TYR B 10 -2.112 8.499 -10.459 1.00 0.00 H new ATOM 0 HB2 TYR B 10 -4.441 7.705 -10.983 1.00 0.00 H new ATOM 0 HB3 TYR B 10 -5.084 8.690 -9.684 1.00 0.00 H new ATOM 0 HD1 TYR B 10 -4.716 11.241 -9.790 1.00 0.00 H new ATOM 0 HD2 TYR B 10 -4.033 8.637 -13.137 1.00 0.00 H new ATOM 0 HE1 TYR B 10 -4.841 13.184 -11.327 1.00 0.00 H new ATOM 0 HE2 TYR B 10 -4.162 10.578 -14.675 1.00 0.00 H new ATOM 0 HH TYR B 10 -4.449 12.782 -14.878 1.00 0.00 H new ATOM 602 N ASN B 11 -1.794 10.743 -9.507 1.00 0.00 N ATOM 603 CA ASN B 11 -1.498 12.046 -8.846 1.00 0.00 C ATOM 604 C ASN B 11 -0.418 12.786 -9.637 1.00 0.00 C ATOM 605 O ASN B 11 -0.148 12.473 -10.779 1.00 0.00 O ATOM 606 CB ASN B 11 -0.983 11.682 -7.453 1.00 0.00 C ATOM 607 CG ASN B 11 -1.256 12.837 -6.489 1.00 0.00 C ATOM 608 OD1 ASN B 11 -2.327 13.411 -6.497 1.00 0.00 O ATOM 609 ND2 ASN B 11 -0.325 13.207 -5.652 1.00 0.00 N ATOM 0 H ASN B 11 -1.258 10.558 -10.355 1.00 0.00 H new ATOM 0 HA ASN B 11 -2.371 12.696 -8.795 1.00 0.00 H new ATOM 0 HB2 ASN B 11 -1.473 10.775 -7.098 1.00 0.00 H new ATOM 0 HB3 ASN B 11 0.086 11.472 -7.492 1.00 0.00 H new ATOM 0 HD21 ASN B 11 -0.497 13.977 -5.006 1.00 0.00 H new ATOM 0 HD22 ASN B 11 0.574 12.726 -5.644 1.00 0.00 H new ATOM 711 N GLN B 18 1.072 6.871 -10.398 1.00 0.00 N ATOM 712 CA GLN B 18 2.111 6.159 -9.600 1.00 0.00 C ATOM 713 C GLN B 18 1.808 4.659 -9.576 1.00 0.00 C ATOM 714 O GLN B 18 0.665 4.250 -9.603 1.00 0.00 O ATOM 715 CB GLN B 18 2.005 6.751 -8.192 1.00 0.00 C ATOM 716 CG GLN B 18 2.892 5.954 -7.234 1.00 0.00 C ATOM 717 CD GLN B 18 2.015 5.123 -6.296 1.00 0.00 C ATOM 718 OE1 GLN B 18 1.655 5.572 -5.225 1.00 0.00 O ATOM 719 NE2 GLN B 18 1.654 3.922 -6.653 1.00 0.00 N ATOM 0 HA GLN B 18 3.112 6.279 -10.015 1.00 0.00 H new ATOM 0 HB2 GLN B 18 2.311 7.797 -8.202 1.00 0.00 H new ATOM 0 HB3 GLN B 18 0.970 6.725 -7.852 1.00 0.00 H new ATOM 0 HG2 GLN B 18 3.559 5.302 -7.797 1.00 0.00 H new ATOM 0 HG3 GLN B 18 3.521 6.631 -6.656 1.00 0.00 H new ATOM 0 HE21 GLN B 18 1.956 3.545 -7.551 1.00 0.00 H new ATOM 0 HE22 GLN B 18 1.070 3.360 -6.034 1.00 0.00 H new ATOM 728 N THR B 19 2.817 3.831 -9.529 1.00 0.00 N ATOM 729 CA THR B 19 2.565 2.362 -9.509 1.00 0.00 C ATOM 730 C THR B 19 3.788 1.606 -8.981 1.00 0.00 C ATOM 731 O THR B 19 4.718 1.324 -9.710 1.00 0.00 O ATOM 732 CB THR B 19 2.296 1.986 -10.966 1.00 0.00 C ATOM 733 OG1 THR B 19 1.043 2.522 -11.368 1.00 0.00 O ATOM 734 CG2 THR B 19 2.271 0.463 -11.105 1.00 0.00 C ATOM 0 H THR B 19 3.799 4.106 -9.504 1.00 0.00 H new ATOM 0 HA THR B 19 1.732 2.103 -8.855 1.00 0.00 H new ATOM 0 HB THR B 19 3.085 2.393 -11.599 1.00 0.00 H new ATOM 0 HG1 THR B 19 0.326 1.906 -11.111 1.00 0.00 H new ATOM 0 HG21 THR B 19 2.079 0.196 -12.144 1.00 0.00 H new ATOM 0 HG22 THR B 19 3.233 0.054 -10.797 1.00 0.00 H new ATOM 0 HG23 THR B 19 1.483 0.053 -10.473 1.00 0.00 H new ATOM 742 N PHE B 20 3.786 1.264 -7.721 1.00 0.00 N ATOM 743 CA PHE B 20 4.940 0.512 -7.150 1.00 0.00 C ATOM 744 C PHE B 20 4.462 -0.383 -6.002 1.00 0.00 C ATOM 745 O PHE B 20 3.703 0.036 -5.151 1.00 0.00 O ATOM 746 CB PHE B 20 5.913 1.582 -6.646 1.00 0.00 C ATOM 747 CG PHE B 20 5.312 2.321 -5.474 1.00 0.00 C ATOM 748 CD1 PHE B 20 5.348 1.754 -4.194 1.00 0.00 C ATOM 749 CD2 PHE B 20 4.727 3.579 -5.664 1.00 0.00 C ATOM 750 CE1 PHE B 20 4.797 2.442 -3.107 1.00 0.00 C ATOM 751 CE2 PHE B 20 4.177 4.267 -4.577 1.00 0.00 C ATOM 752 CZ PHE B 20 4.212 3.699 -3.298 1.00 0.00 C ATOM 0 H PHE B 20 3.035 1.473 -7.063 1.00 0.00 H new ATOM 0 HA PHE B 20 5.415 -0.140 -7.883 1.00 0.00 H new ATOM 0 HB2 PHE B 20 6.854 1.118 -6.349 1.00 0.00 H new ATOM 0 HB3 PHE B 20 6.142 2.283 -7.449 1.00 0.00 H new ATOM 0 HD1 PHE B 20 5.801 0.785 -4.046 1.00 0.00 H new ATOM 0 HD2 PHE B 20 4.700 4.018 -6.650 1.00 0.00 H new ATOM 0 HE1 PHE B 20 4.823 2.003 -2.121 1.00 0.00 H new ATOM 0 HE2 PHE B 20 3.725 5.237 -4.725 1.00 0.00 H new ATOM 0 HZ PHE B 20 3.788 4.231 -2.459 1.00 0.00 H new ATOM 762 N VAL B 21 4.892 -1.616 -5.979 1.00 0.00 N ATOM 763 CA VAL B 21 4.451 -2.536 -4.890 1.00 0.00 C ATOM 764 C VAL B 21 5.535 -3.579 -4.597 1.00 0.00 C ATOM 765 O VAL B 21 6.527 -3.671 -5.290 1.00 0.00 O ATOM 766 CB VAL B 21 3.193 -3.213 -5.434 1.00 0.00 C ATOM 767 CG1 VAL B 21 3.544 -4.005 -6.695 1.00 0.00 C ATOM 768 CG2 VAL B 21 2.630 -4.164 -4.377 1.00 0.00 C ATOM 0 H VAL B 21 5.527 -2.025 -6.664 1.00 0.00 H new ATOM 0 HA VAL B 21 4.263 -2.007 -3.956 1.00 0.00 H new ATOM 0 HB VAL B 21 2.448 -2.455 -5.676 1.00 0.00 H new ATOM 0 HG11 VAL B 21 2.647 -4.488 -7.083 1.00 0.00 H new ATOM 0 HG12 VAL B 21 3.947 -3.329 -7.449 1.00 0.00 H new ATOM 0 HG13 VAL B 21 4.288 -4.764 -6.453 1.00 0.00 H new ATOM 0 HG21 VAL B 21 1.733 -4.648 -4.763 1.00 0.00 H new ATOM 0 HG22 VAL B 21 3.375 -4.922 -4.135 1.00 0.00 H new ATOM 0 HG23 VAL B 21 2.380 -3.601 -3.478 1.00 0.00 H new