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= -7.88! K(o=-7.9!,f=-4) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 GLN : amide:sc= -1.85 K(o=-1.8,f=-1.2) USER MOD Single : A 19 THR OG1 : rot 180:sc= -0.802 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= -0.359 K(o=-0.36,f=-3.7!) USER MOD Single : B 18 GLN : amide:sc= -0.379 X(o=-0.38,f=-0.013) USER MOD Single : B 19 THR OG1 : rot 180:sc= 0.0196 USER MOD ----------------------------------------------------------------- ATOM 76 N ILE A 5 -7.569 -7.778 -9.334 1.00 0.00 N ATOM 77 CA ILE A 5 -8.814 -6.960 -9.416 1.00 0.00 C ATOM 78 C ILE A 5 -8.468 -5.471 -9.350 1.00 0.00 C ATOM 79 O ILE A 5 -8.297 -4.909 -8.285 1.00 0.00 O ATOM 80 CB ILE A 5 -9.644 -7.374 -8.200 1.00 0.00 C ATOM 81 CG1 ILE A 5 -10.964 -6.600 -8.199 1.00 0.00 C ATOM 82 CG2 ILE A 5 -8.869 -7.056 -6.920 1.00 0.00 C ATOM 83 CD1 ILE A 5 -11.710 -6.860 -9.508 1.00 0.00 C ATOM 0 HA ILE A 5 -9.355 -7.121 -10.349 1.00 0.00 H new ATOM 0 HB ILE A 5 -9.847 -8.444 -8.246 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -11.577 -6.907 -7.352 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -10.772 -5.533 -8.083 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -9.461 -7.351 -6.054 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -7.927 -7.604 -6.920 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -8.666 -5.986 -6.874 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -12.650 -6.308 -9.507 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -11.097 -6.531 -10.347 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -11.915 -7.926 -9.604 1.00 0.00 H new ATOM 95 N ILE A 6 -8.361 -4.827 -10.480 1.00 0.00 N ATOM 96 CA ILE A 6 -8.024 -3.375 -10.484 1.00 0.00 C ATOM 97 C ILE A 6 -9.171 -2.563 -9.880 1.00 0.00 C ATOM 98 O ILE A 6 -10.243 -2.466 -10.447 1.00 0.00 O ATOM 99 CB ILE A 6 -7.830 -3.016 -11.956 1.00 0.00 C ATOM 100 CG1 ILE A 6 -6.739 -3.906 -12.556 1.00 0.00 C ATOM 101 CG2 ILE A 6 -7.413 -1.550 -12.076 1.00 0.00 C ATOM 102 CD1 ILE A 6 -6.463 -3.475 -13.998 1.00 0.00 C ATOM 0 H ILE A 6 -8.493 -5.244 -11.402 1.00 0.00 H new ATOM 0 HA ILE A 6 -7.135 -3.157 -9.891 1.00 0.00 H new ATOM 0 HB ILE A 6 -8.766 -3.171 -12.493 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -5.828 -3.832 -11.963 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -7.052 -4.950 -12.531 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -7.275 -1.296 -13.127 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -8.189 -0.915 -11.648 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -6.478 -1.393 -11.539 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -5.686 -4.109 -14.425 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -7.375 -3.572 -14.587 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -6.131 -2.437 -14.010 1.00 0.00 H new ATOM 114 N ARG A 7 -8.957 -1.977 -8.735 1.00 0.00 N ATOM 115 CA ARG A 7 -10.035 -1.169 -8.096 1.00 0.00 C ATOM 116 C ARG A 7 -9.511 0.226 -7.745 1.00 0.00 C ATOM 117 O ARG A 7 -8.586 0.376 -6.972 1.00 0.00 O ATOM 118 CB ARG A 7 -10.408 -1.935 -6.828 1.00 0.00 C ATOM 119 CG ARG A 7 -10.853 -3.351 -7.198 1.00 0.00 C ATOM 120 CD ARG A 7 -11.399 -4.058 -5.955 1.00 0.00 C ATOM 121 NE ARG A 7 -10.414 -3.757 -4.879 1.00 0.00 N ATOM 122 CZ ARG A 7 -9.375 -4.527 -4.712 1.00 0.00 C ATOM 123 NH1 ARG A 7 -8.291 -4.319 -5.409 1.00 0.00 N ATOM 124 NH2 ARG A 7 -9.418 -5.504 -3.849 1.00 0.00 N ATOM 0 H ARG A 7 -8.082 -2.022 -8.213 1.00 0.00 H new ATOM 0 HA ARG A 7 -10.892 -1.031 -8.755 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -9.555 -1.976 -6.151 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -11.209 -1.417 -6.300 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -11.619 -3.312 -7.973 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -10.013 -3.912 -7.608 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -12.392 -3.691 -5.696 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -11.489 -5.132 -6.119 1.00 0.00 H new ATOM 0 HE ARG A 7 -10.552 -2.948 -4.273 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -8.257 -3.555 -6.084 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -7.478 -4.921 -5.279 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -10.265 -5.666 -3.304 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -8.605 -6.106 -3.719 1.00 0.00 H new ATOM 138 N TYR A 8 -10.095 1.247 -8.308 1.00 0.00 N ATOM 139 CA TYR A 8 -9.629 2.629 -8.004 1.00 0.00 C ATOM 140 C TYR A 8 -10.780 3.462 -7.435 1.00 0.00 C ATOM 141 O TYR A 8 -11.936 3.107 -7.558 1.00 0.00 O ATOM 142 CB TYR A 8 -9.167 3.197 -9.346 1.00 0.00 C ATOM 143 CG TYR A 8 -10.301 3.132 -10.341 1.00 0.00 C ATOM 144 CD1 TYR A 8 -11.296 4.117 -10.333 1.00 0.00 C ATOM 145 CD2 TYR A 8 -10.354 2.088 -11.273 1.00 0.00 C ATOM 146 CE1 TYR A 8 -12.347 4.056 -11.257 1.00 0.00 C ATOM 147 CE2 TYR A 8 -11.405 2.028 -12.196 1.00 0.00 C ATOM 148 CZ TYR A 8 -12.401 3.012 -12.188 1.00 0.00 C ATOM 149 OH TYR A 8 -13.436 2.954 -13.099 1.00 0.00 O ATOM 0 H TYR A 8 -10.873 1.185 -8.964 1.00 0.00 H new ATOM 0 HA TYR A 8 -8.831 2.641 -7.261 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -8.838 4.229 -9.222 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -8.312 2.632 -9.717 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -11.253 4.923 -9.615 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -9.585 1.330 -11.280 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -13.116 4.815 -11.251 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -11.447 1.223 -12.914 1.00 0.00 H new ATOM 0 HH TYR A 8 -13.323 2.168 -13.673 1.00 0.00 H new ATOM 159 N PHE A 9 -10.472 4.563 -6.809 1.00 0.00 N ATOM 160 CA PHE A 9 -11.550 5.417 -6.228 1.00 0.00 C ATOM 161 C PHE A 9 -11.396 6.858 -6.718 1.00 0.00 C ATOM 162 O PHE A 9 -10.706 7.125 -7.681 1.00 0.00 O ATOM 163 CB PHE A 9 -11.350 5.341 -4.711 1.00 0.00 C ATOM 164 CG PHE A 9 -11.009 3.923 -4.312 1.00 0.00 C ATOM 165 CD1 PHE A 9 -11.880 2.877 -4.640 1.00 0.00 C ATOM 166 CD2 PHE A 9 -9.822 3.657 -3.621 1.00 0.00 C ATOM 167 CE1 PHE A 9 -11.563 1.563 -4.276 1.00 0.00 C ATOM 168 CE2 PHE A 9 -9.506 2.343 -3.256 1.00 0.00 C ATOM 169 CZ PHE A 9 -10.375 1.295 -3.584 1.00 0.00 C ATOM 0 H PHE A 9 -9.522 4.910 -6.674 1.00 0.00 H new ATOM 0 HA PHE A 9 -12.545 5.083 -6.521 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -10.551 6.017 -4.406 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -12.256 5.665 -4.198 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -12.796 3.084 -5.174 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -9.150 4.464 -3.369 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -12.234 0.756 -4.529 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -8.591 2.137 -2.721 1.00 0.00 H new ATOM 0 HZ PHE A 9 -10.129 0.281 -3.304 1.00 0.00 H new ATOM 179 N TYR A 10 -12.032 7.790 -6.062 1.00 0.00 N ATOM 180 CA TYR A 10 -11.915 9.210 -6.497 1.00 0.00 C ATOM 181 C TYR A 10 -11.525 10.100 -5.314 1.00 0.00 C ATOM 182 O TYR A 10 -12.047 9.970 -4.225 1.00 0.00 O ATOM 183 CB TYR A 10 -13.302 9.586 -7.015 1.00 0.00 C ATOM 184 CG TYR A 10 -13.245 10.955 -7.649 1.00 0.00 C ATOM 185 CD1 TYR A 10 -12.530 11.147 -8.838 1.00 0.00 C ATOM 186 CD2 TYR A 10 -13.907 12.033 -7.048 1.00 0.00 C ATOM 187 CE1 TYR A 10 -12.477 12.417 -9.425 1.00 0.00 C ATOM 188 CE2 TYR A 10 -13.853 13.302 -7.636 1.00 0.00 C ATOM 189 CZ TYR A 10 -13.138 13.494 -8.824 1.00 0.00 C ATOM 190 OH TYR A 10 -13.086 14.746 -9.404 1.00 0.00 O ATOM 0 H TYR A 10 -12.625 7.630 -5.247 1.00 0.00 H new ATOM 0 HA TYR A 10 -11.147 9.342 -7.259 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -13.643 8.850 -7.743 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -14.022 9.582 -6.196 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -12.020 10.316 -9.302 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -14.459 11.885 -6.131 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -11.926 12.565 -10.342 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -14.363 14.134 -7.173 1.00 0.00 H new ATOM 0 HH TYR A 10 -13.599 15.380 -8.860 1.00 0.00 H new ATOM 200 N ASN A 11 -10.613 11.006 -5.527 1.00 0.00 N ATOM 201 CA ASN A 11 -10.184 11.917 -4.425 1.00 0.00 C ATOM 202 C ASN A 11 -9.918 13.313 -4.993 1.00 0.00 C ATOM 203 O ASN A 11 -8.990 13.520 -5.754 1.00 0.00 O ATOM 204 CB ASN A 11 -8.893 11.327 -3.824 1.00 0.00 C ATOM 205 CG ASN A 11 -8.397 10.121 -4.636 1.00 0.00 C ATOM 206 OD1 ASN A 11 -8.190 9.053 -4.094 1.00 0.00 O ATOM 207 ND2 ASN A 11 -8.199 10.250 -5.920 1.00 0.00 N ATOM 0 H ASN A 11 -10.143 11.157 -6.420 1.00 0.00 H new ATOM 0 HA ASN A 11 -10.955 12.003 -3.659 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -8.118 12.094 -3.798 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -9.075 11.023 -2.793 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -7.871 9.455 -6.468 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -8.373 11.146 -6.375 1.00 0.00 H new ATOM 214 N ALA A 12 -10.734 14.267 -4.639 1.00 0.00 N ATOM 215 CA ALA A 12 -10.544 15.647 -5.167 1.00 0.00 C ATOM 216 C ALA A 12 -9.631 16.464 -4.248 1.00 0.00 C ATOM 217 O ALA A 12 -9.251 17.569 -4.580 1.00 0.00 O ATOM 218 CB ALA A 12 -11.948 16.250 -5.201 1.00 0.00 C ATOM 0 H ALA A 12 -11.525 14.150 -4.006 1.00 0.00 H new ATOM 0 HA ALA A 12 -10.070 15.645 -6.149 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -11.896 17.271 -5.580 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -12.585 15.653 -5.853 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -12.365 16.257 -4.194 1.00 0.00 H new ATOM 224 N LYS A 13 -9.271 15.929 -3.105 1.00 0.00 N ATOM 225 CA LYS A 13 -8.374 16.680 -2.169 1.00 0.00 C ATOM 226 C LYS A 13 -7.324 17.428 -2.983 1.00 0.00 C ATOM 227 O LYS A 13 -7.164 18.627 -2.874 1.00 0.00 O ATOM 228 CB LYS A 13 -7.719 15.610 -1.293 1.00 0.00 C ATOM 229 CG LYS A 13 -8.790 14.911 -0.453 1.00 0.00 C ATOM 230 CD LYS A 13 -8.510 13.407 -0.417 1.00 0.00 C ATOM 231 CE LYS A 13 -8.781 12.871 0.990 1.00 0.00 C ATOM 232 NZ LYS A 13 -8.456 11.420 0.917 1.00 0.00 N ATOM 0 H LYS A 13 -9.559 15.006 -2.780 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.909 17.413 -1.564 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -7.199 14.883 -1.917 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -6.972 16.065 -0.643 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -8.794 15.315 0.559 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -9.777 15.098 -0.875 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -9.140 12.892 -1.142 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -7.475 13.212 -0.699 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -8.163 13.377 1.731 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -9.820 13.029 1.280 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -8.617 10.981 1.846 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -9.065 10.963 0.208 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -7.459 11.301 0.646 1.00 0.00 H new ATOM 246 N ASP A 14 -6.651 16.723 -3.838 1.00 0.00 N ATOM 247 CA ASP A 14 -5.646 17.363 -4.724 1.00 0.00 C ATOM 248 C ASP A 14 -5.926 16.899 -6.155 1.00 0.00 C ATOM 249 O ASP A 14 -5.147 17.125 -7.060 1.00 0.00 O ATOM 250 CB ASP A 14 -4.262 16.885 -4.251 1.00 0.00 C ATOM 251 CG ASP A 14 -4.297 16.517 -2.763 1.00 0.00 C ATOM 252 OD1 ASP A 14 -4.860 17.283 -1.998 1.00 0.00 O ATOM 253 OD2 ASP A 14 -3.760 15.479 -2.417 1.00 0.00 O ATOM 0 H ASP A 14 -6.754 15.716 -3.964 1.00 0.00 H new ATOM 0 HA ASP A 14 -5.687 18.452 -4.692 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -3.950 16.021 -4.837 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -3.523 17.669 -4.420 1.00 0.00 H new ATOM 258 N GLY A 15 -7.046 16.241 -6.360 1.00 0.00 N ATOM 259 CA GLY A 15 -7.391 15.751 -7.724 1.00 0.00 C ATOM 260 C GLY A 15 -6.392 14.674 -8.152 1.00 0.00 C ATOM 261 O GLY A 15 -5.504 14.921 -8.943 1.00 0.00 O ATOM 0 H GLY A 15 -7.732 16.025 -5.637 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -8.403 15.346 -7.730 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -7.375 16.578 -8.433 1.00 0.00 H new ATOM 265 N LEU A 16 -6.526 13.477 -7.642 1.00 0.00 N ATOM 266 CA LEU A 16 -5.570 12.402 -8.038 1.00 0.00 C ATOM 267 C LEU A 16 -6.226 11.016 -7.975 1.00 0.00 C ATOM 268 O LEU A 16 -5.891 10.203 -7.140 1.00 0.00 O ATOM 269 CB LEU A 16 -4.379 12.496 -7.062 1.00 0.00 C ATOM 270 CG LEU A 16 -4.826 12.777 -5.611 1.00 0.00 C ATOM 271 CD1 LEU A 16 -5.292 14.225 -5.465 1.00 0.00 C ATOM 272 CD2 LEU A 16 -5.960 11.836 -5.201 1.00 0.00 C ATOM 0 H LEU A 16 -7.247 13.200 -6.976 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.245 12.536 -9.070 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -3.815 11.564 -7.091 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.705 13.287 -7.391 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.969 12.607 -4.959 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.603 14.405 -4.436 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -4.473 14.898 -5.719 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -6.132 14.406 -6.135 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -6.259 12.052 -4.175 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -6.812 11.981 -5.865 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -5.619 10.803 -5.270 1.00 0.00 H new ATOM 297 N GLN A 18 -7.014 7.550 -7.496 1.00 0.00 N ATOM 298 CA GLN A 18 -6.033 6.494 -7.113 1.00 0.00 C ATOM 299 C GLN A 18 -6.507 5.108 -7.562 1.00 0.00 C ATOM 300 O GLN A 18 -7.678 4.788 -7.508 1.00 0.00 O ATOM 301 CB GLN A 18 -5.964 6.562 -5.588 1.00 0.00 C ATOM 302 CG GLN A 18 -5.176 5.363 -5.059 1.00 0.00 C ATOM 303 CD GLN A 18 -5.094 5.438 -3.532 1.00 0.00 C ATOM 304 OE1 GLN A 18 -4.105 5.046 -2.945 1.00 0.00 O ATOM 305 NE2 GLN A 18 -6.100 5.929 -2.860 1.00 0.00 N ATOM 0 HA GLN A 18 -5.063 6.654 -7.584 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -5.486 7.491 -5.276 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -6.970 6.564 -5.168 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -5.659 4.434 -5.362 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -4.174 5.356 -5.488 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -6.930 6.258 -3.353 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -6.056 5.983 -1.842 1.00 0.00 H new ATOM 314 N THR A 19 -5.592 4.282 -7.991 1.00 0.00 N ATOM 315 CA THR A 19 -5.964 2.907 -8.434 1.00 0.00 C ATOM 316 C THR A 19 -5.188 1.881 -7.603 1.00 0.00 C ATOM 317 O THR A 19 -4.079 1.509 -7.935 1.00 0.00 O ATOM 318 CB THR A 19 -5.549 2.841 -9.904 1.00 0.00 C ATOM 319 OG1 THR A 19 -6.486 3.563 -10.691 1.00 0.00 O ATOM 320 CG2 THR A 19 -5.512 1.382 -10.360 1.00 0.00 C ATOM 0 H THR A 19 -4.598 4.501 -8.054 1.00 0.00 H new ATOM 0 HA THR A 19 -7.025 2.692 -8.308 1.00 0.00 H new ATOM 0 HB THR A 19 -4.559 3.281 -10.023 1.00 0.00 H new ATOM 0 HG1 THR A 19 -6.221 3.523 -11.634 1.00 0.00 H new ATOM 0 HG21 THR A 19 -5.216 1.336 -11.408 1.00 0.00 H new ATOM 0 HG22 THR A 19 -4.793 0.830 -9.755 1.00 0.00 H new ATOM 0 HG23 THR A 19 -6.501 0.939 -10.242 1.00 0.00 H new ATOM 328 N PHE A 20 -5.755 1.434 -6.517 1.00 0.00 N ATOM 329 CA PHE A 20 -5.044 0.448 -5.654 1.00 0.00 C ATOM 330 C PHE A 20 -5.361 -0.985 -6.092 1.00 0.00 C ATOM 331 O PHE A 20 -6.507 -1.357 -6.259 1.00 0.00 O ATOM 332 CB PHE A 20 -5.574 0.718 -4.243 1.00 0.00 C ATOM 333 CG PHE A 20 -5.309 -0.477 -3.353 1.00 0.00 C ATOM 334 CD1 PHE A 20 -4.019 -1.014 -3.267 1.00 0.00 C ATOM 335 CD2 PHE A 20 -6.356 -1.044 -2.615 1.00 0.00 C ATOM 336 CE1 PHE A 20 -3.777 -2.120 -2.442 1.00 0.00 C ATOM 337 CE2 PHE A 20 -6.113 -2.150 -1.792 1.00 0.00 C ATOM 338 CZ PHE A 20 -4.823 -2.687 -1.705 1.00 0.00 C ATOM 0 H PHE A 20 -6.681 1.709 -6.189 1.00 0.00 H new ATOM 0 HA PHE A 20 -3.961 0.551 -5.714 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -5.093 1.604 -3.829 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -6.644 0.924 -4.281 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -3.212 -0.576 -3.836 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -7.350 -0.628 -2.681 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -2.782 -2.535 -2.375 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -6.920 -2.589 -1.224 1.00 0.00 H new ATOM 0 HZ PHE A 20 -4.635 -3.539 -1.069 1.00 0.00 H new ATOM 348 N VAL A 21 -4.351 -1.794 -6.266 1.00 0.00 N ATOM 349 CA VAL A 21 -4.585 -3.206 -6.681 1.00 0.00 C ATOM 350 C VAL A 21 -4.329 -4.137 -5.492 1.00 0.00 C ATOM 351 O VAL A 21 -3.692 -3.758 -4.529 1.00 0.00 O ATOM 352 CB VAL A 21 -3.580 -3.460 -7.804 1.00 0.00 C ATOM 353 CG1 VAL A 21 -3.977 -4.724 -8.569 1.00 0.00 C ATOM 354 CG2 VAL A 21 -3.576 -2.269 -8.765 1.00 0.00 C ATOM 0 H VAL A 21 -3.372 -1.537 -6.138 1.00 0.00 H new ATOM 0 HA VAL A 21 -5.607 -3.387 -7.014 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.586 -3.589 -7.376 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -3.260 -4.905 -9.370 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.982 -5.575 -7.888 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -4.972 -4.594 -8.995 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -2.859 -2.450 -9.566 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -4.571 -2.142 -9.191 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -3.295 -1.366 -8.224 1.00 0.00 H new ATOM 364 N TYR A 22 -4.825 -5.345 -5.534 1.00 0.00 N ATOM 365 CA TYR A 22 -4.604 -6.266 -4.381 1.00 0.00 C ATOM 366 C TYR A 22 -4.593 -7.732 -4.830 1.00 0.00 C ATOM 367 O TYR A 22 -5.589 -8.422 -4.742 1.00 0.00 O ATOM 368 CB TYR A 22 -5.786 -6.005 -3.448 1.00 0.00 C ATOM 369 CG TYR A 22 -5.621 -6.806 -2.177 1.00 0.00 C ATOM 370 CD1 TYR A 22 -4.719 -6.385 -1.191 1.00 0.00 C ATOM 371 CD2 TYR A 22 -6.374 -7.971 -1.982 1.00 0.00 C ATOM 372 CE1 TYR A 22 -4.572 -7.129 -0.013 1.00 0.00 C ATOM 373 CE2 TYR A 22 -6.226 -8.714 -0.804 1.00 0.00 C ATOM 374 CZ TYR A 22 -5.325 -8.293 0.180 1.00 0.00 C ATOM 375 OH TYR A 22 -5.180 -9.025 1.341 1.00 0.00 O ATOM 0 H TYR A 22 -5.367 -5.731 -6.307 1.00 0.00 H new ATOM 0 HA TYR A 22 -3.641 -6.089 -3.902 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -5.848 -4.942 -3.214 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -6.718 -6.278 -3.942 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -4.137 -5.487 -1.339 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -7.070 -8.297 -2.741 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -3.877 -6.804 0.747 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -6.807 -9.612 -0.655 1.00 0.00 H new ATOM 0 HH TYR A 22 -5.777 -9.802 1.315 1.00 0.00 H new ATOM 385 N GLY A 23 -3.473 -8.222 -5.295 1.00 0.00 N ATOM 386 CA GLY A 23 -3.413 -9.646 -5.726 1.00 0.00 C ATOM 387 C GLY A 23 -3.385 -10.536 -4.482 1.00 0.00 C ATOM 388 O GLY A 23 -3.497 -10.063 -3.368 1.00 0.00 O ATOM 0 H GLY A 23 -2.603 -7.699 -5.394 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.276 -9.890 -6.345 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.525 -9.819 -6.334 1.00 0.00 H new ATOM 454 N ARG B 4 1.650 -10.478 -6.022 1.00 0.00 N ATOM 455 CA ARG B 4 1.722 -9.882 -4.653 1.00 0.00 C ATOM 456 C ARG B 4 0.768 -8.684 -4.515 1.00 0.00 C ATOM 457 O ARG B 4 -0.434 -8.839 -4.607 1.00 0.00 O ATOM 458 CB ARG B 4 3.167 -9.452 -4.485 1.00 0.00 C ATOM 459 CG ARG B 4 4.046 -10.686 -4.267 1.00 0.00 C ATOM 460 CD ARG B 4 4.056 -11.539 -5.538 1.00 0.00 C ATOM 461 NE ARG B 4 5.203 -12.472 -5.367 1.00 0.00 N ATOM 462 CZ ARG B 4 5.077 -13.727 -5.701 1.00 0.00 C ATOM 463 NH1 ARG B 4 5.241 -14.092 -6.942 1.00 0.00 N ATOM 464 NH2 ARG B 4 4.785 -14.618 -4.791 1.00 0.00 N ATOM 0 HA ARG B 4 1.417 -10.594 -3.886 1.00 0.00 H new ATOM 0 HB2 ARG B 4 3.500 -8.907 -5.368 1.00 0.00 H new ATOM 0 HB3 ARG B 4 3.259 -8.773 -3.638 1.00 0.00 H new ATOM 0 HG2 ARG B 4 5.061 -10.382 -4.013 1.00 0.00 H new ATOM 0 HG3 ARG B 4 3.669 -11.270 -3.428 1.00 0.00 H new ATOM 0 HD2 ARG B 4 3.119 -12.083 -5.655 1.00 0.00 H new ATOM 0 HD3 ARG B 4 4.179 -10.921 -6.427 1.00 0.00 H new ATOM 0 HE ARG B 4 6.087 -12.131 -4.989 1.00 0.00 H new ATOM 0 HH11 ARG B 4 5.468 -13.396 -7.652 1.00 0.00 H new ATOM 0 HH12 ARG B 4 5.142 -15.073 -7.202 1.00 0.00 H new ATOM 0 HH21 ARG B 4 4.656 -14.332 -3.820 1.00 0.00 H new ATOM 0 HH22 ARG B 4 4.686 -15.599 -5.051 1.00 0.00 H new ATOM 478 N ILE B 5 1.275 -7.485 -4.299 1.00 0.00 N ATOM 479 CA ILE B 5 0.344 -6.321 -4.154 1.00 0.00 C ATOM 480 C ILE B 5 0.994 -5.024 -4.636 1.00 0.00 C ATOM 481 O ILE B 5 2.069 -4.656 -4.209 1.00 0.00 O ATOM 482 CB ILE B 5 0.029 -6.243 -2.661 1.00 0.00 C ATOM 483 CG1 ILE B 5 -0.800 -7.463 -2.257 1.00 0.00 C ATOM 484 CG2 ILE B 5 -0.769 -4.968 -2.371 1.00 0.00 C ATOM 485 CD1 ILE B 5 -2.062 -7.524 -3.119 1.00 0.00 C ATOM 0 H ILE B 5 2.269 -7.270 -4.219 1.00 0.00 H new ATOM 0 HA ILE B 5 -0.554 -6.452 -4.758 1.00 0.00 H new ATOM 0 HB ILE B 5 0.959 -6.225 -2.093 1.00 0.00 H new ATOM 0 HG12 ILE B 5 -0.214 -8.373 -2.384 1.00 0.00 H new ATOM 0 HG13 ILE B 5 -1.069 -7.402 -1.202 1.00 0.00 H new ATOM 0 HG21 ILE B 5 -0.993 -4.913 -1.306 1.00 0.00 H new ATOM 0 HG22 ILE B 5 -0.182 -4.097 -2.663 1.00 0.00 H new ATOM 0 HG23 ILE B 5 -1.700 -4.985 -2.937 1.00 0.00 H new ATOM 0 HD11 ILE B 5 -2.656 -8.393 -2.834 1.00 0.00 H new ATOM 0 HD12 ILE B 5 -2.649 -6.618 -2.969 1.00 0.00 H new ATOM 0 HD13 ILE B 5 -1.782 -7.605 -4.169 1.00 0.00 H new ATOM 497 N ILE B 6 0.337 -4.332 -5.530 1.00 0.00 N ATOM 498 CA ILE B 6 0.898 -3.056 -6.057 1.00 0.00 C ATOM 499 C ILE B 6 -0.106 -1.913 -5.870 1.00 0.00 C ATOM 500 O ILE B 6 -1.267 -2.025 -6.217 1.00 0.00 O ATOM 501 CB ILE B 6 1.139 -3.316 -7.543 1.00 0.00 C ATOM 502 CG1 ILE B 6 1.861 -2.116 -8.161 1.00 0.00 C ATOM 503 CG2 ILE B 6 -0.201 -3.522 -8.250 1.00 0.00 C ATOM 504 CD1 ILE B 6 2.072 -2.360 -9.657 1.00 0.00 C ATOM 0 H ILE B 6 -0.568 -4.598 -5.918 1.00 0.00 H new ATOM 0 HA ILE B 6 1.810 -2.763 -5.538 1.00 0.00 H new ATOM 0 HB ILE B 6 1.752 -4.210 -7.659 1.00 0.00 H new ATOM 0 HG12 ILE B 6 1.276 -1.209 -8.009 1.00 0.00 H new ATOM 0 HG13 ILE B 6 2.821 -1.963 -7.668 1.00 0.00 H new ATOM 0 HG21 ILE B 6 -0.028 -3.707 -9.310 1.00 0.00 H new ATOM 0 HG22 ILE B 6 -0.716 -4.377 -7.811 1.00 0.00 H new ATOM 0 HG23 ILE B 6 -0.815 -2.629 -8.133 1.00 0.00 H new ATOM 0 HD11 ILE B 6 2.586 -1.505 -10.096 1.00 0.00 H new ATOM 0 HD12 ILE B 6 2.675 -3.257 -9.798 1.00 0.00 H new ATOM 0 HD13 ILE B 6 1.106 -2.492 -10.144 1.00 0.00 H new ATOM 516 N ARG B 7 0.338 -0.816 -5.325 1.00 0.00 N ATOM 517 CA ARG B 7 -0.576 0.343 -5.111 1.00 0.00 C ATOM 518 C ARG B 7 -0.334 1.410 -6.184 1.00 0.00 C ATOM 519 O ARG B 7 0.776 1.861 -6.384 1.00 0.00 O ATOM 520 CB ARG B 7 -0.210 0.883 -3.729 1.00 0.00 C ATOM 521 CG ARG B 7 -1.481 1.074 -2.900 1.00 0.00 C ATOM 522 CD ARG B 7 -1.664 -0.123 -1.965 1.00 0.00 C ATOM 523 NE ARG B 7 -0.477 -0.093 -1.067 1.00 0.00 N ATOM 524 CZ ARG B 7 0.024 -1.209 -0.612 1.00 0.00 C ATOM 525 NH1 ARG B 7 -0.621 -1.893 0.294 1.00 0.00 N ATOM 526 NH2 ARG B 7 1.171 -1.641 -1.061 1.00 0.00 N ATOM 0 H ARG B 7 1.299 -0.670 -5.017 1.00 0.00 H new ATOM 0 HA ARG B 7 -1.627 0.060 -5.174 1.00 0.00 H new ATOM 0 HB2 ARG B 7 0.465 0.192 -3.224 1.00 0.00 H new ATOM 0 HB3 ARG B 7 0.319 1.831 -3.826 1.00 0.00 H new ATOM 0 HG2 ARG B 7 -1.415 1.995 -2.321 1.00 0.00 H new ATOM 0 HG3 ARG B 7 -2.345 1.172 -3.557 1.00 0.00 H new ATOM 0 HD2 ARG B 7 -2.591 -0.043 -1.397 1.00 0.00 H new ATOM 0 HD3 ARG B 7 -1.713 -1.057 -2.524 1.00 0.00 H new ATOM 0 HE ARG B 7 -0.056 0.799 -0.808 1.00 0.00 H new ATOM 0 HH11 ARG B 7 -1.517 -1.555 0.646 1.00 0.00 H new ATOM 0 HH12 ARG B 7 -0.229 -2.765 0.649 1.00 0.00 H new ATOM 0 HH21 ARG B 7 1.676 -1.106 -1.768 1.00 0.00 H new ATOM 0 HH22 ARG B 7 1.562 -2.513 -0.705 1.00 0.00 H new ATOM 540 N TYR B 8 -1.364 1.818 -6.873 1.00 0.00 N ATOM 541 CA TYR B 8 -1.189 2.858 -7.930 1.00 0.00 C ATOM 542 C TYR B 8 -1.800 4.185 -7.471 1.00 0.00 C ATOM 543 O TYR B 8 -2.854 4.215 -6.865 1.00 0.00 O ATOM 544 CB TYR B 8 -1.938 2.314 -9.147 1.00 0.00 C ATOM 545 CG TYR B 8 -1.052 2.404 -10.366 1.00 0.00 C ATOM 546 CD1 TYR B 8 -0.143 1.378 -10.646 1.00 0.00 C ATOM 547 CD2 TYR B 8 -1.139 3.514 -11.214 1.00 0.00 C ATOM 548 CE1 TYR B 8 0.680 1.461 -11.775 1.00 0.00 C ATOM 549 CE2 TYR B 8 -0.317 3.598 -12.344 1.00 0.00 C ATOM 550 CZ TYR B 8 0.594 2.571 -12.624 1.00 0.00 C ATOM 551 OH TYR B 8 1.405 2.653 -13.738 1.00 0.00 O ATOM 0 H TYR B 8 -2.318 1.478 -6.751 1.00 0.00 H new ATOM 0 HA TYR B 8 -0.139 3.052 -8.151 1.00 0.00 H new ATOM 0 HB2 TYR B 8 -2.232 1.279 -8.974 1.00 0.00 H new ATOM 0 HB3 TYR B 8 -2.854 2.883 -9.307 1.00 0.00 H new ATOM 0 HD1 TYR B 8 -0.076 0.522 -9.991 1.00 0.00 H new ATOM 0 HD2 TYR B 8 -1.840 4.306 -10.997 1.00 0.00 H new ATOM 0 HE1 TYR B 8 1.381 0.669 -11.991 1.00 0.00 H new ATOM 0 HE2 TYR B 8 -0.385 4.454 -12.999 1.00 0.00 H new ATOM 0 HH TYR B 8 1.217 3.486 -14.219 1.00 0.00 H new ATOM 561 N PHE B 9 -1.148 5.282 -7.749 1.00 0.00 N ATOM 562 CA PHE B 9 -1.700 6.601 -7.322 1.00 0.00 C ATOM 563 C PHE B 9 -1.279 7.700 -8.301 1.00 0.00 C ATOM 564 O PHE B 9 -0.640 8.663 -7.926 1.00 0.00 O ATOM 565 CB PHE B 9 -1.093 6.855 -5.942 1.00 0.00 C ATOM 566 CG PHE B 9 -1.829 7.990 -5.269 1.00 0.00 C ATOM 567 CD1 PHE B 9 -2.970 7.727 -4.501 1.00 0.00 C ATOM 568 CD2 PHE B 9 -1.370 9.306 -5.412 1.00 0.00 C ATOM 569 CE1 PHE B 9 -3.652 8.778 -3.877 1.00 0.00 C ATOM 570 CE2 PHE B 9 -2.053 10.357 -4.788 1.00 0.00 C ATOM 571 CZ PHE B 9 -3.194 10.094 -4.021 1.00 0.00 C ATOM 0 H PHE B 9 -0.261 5.323 -8.251 1.00 0.00 H new ATOM 0 HA PHE B 9 -2.790 6.601 -7.298 1.00 0.00 H new ATOM 0 HB2 PHE B 9 -1.158 5.953 -5.333 1.00 0.00 H new ATOM 0 HB3 PHE B 9 -0.035 7.099 -6.038 1.00 0.00 H new ATOM 0 HD1 PHE B 9 -3.324 6.713 -4.390 1.00 0.00 H new ATOM 0 HD2 PHE B 9 -0.490 9.510 -6.003 1.00 0.00 H new ATOM 0 HE1 PHE B 9 -4.532 8.574 -3.284 1.00 0.00 H new ATOM 0 HE2 PHE B 9 -1.699 11.371 -4.899 1.00 0.00 H new ATOM 0 HZ PHE B 9 -3.721 10.905 -3.541 1.00 0.00 H new ATOM 581 N TYR B 10 -1.636 7.571 -9.551 1.00 0.00 N ATOM 582 CA TYR B 10 -1.255 8.621 -10.538 1.00 0.00 C ATOM 583 C TYR B 10 -1.870 9.966 -10.123 1.00 0.00 C ATOM 584 O TYR B 10 -2.539 10.062 -9.113 1.00 0.00 O ATOM 585 CB TYR B 10 -1.813 8.127 -11.883 1.00 0.00 C ATOM 586 CG TYR B 10 -3.212 8.659 -12.114 1.00 0.00 C ATOM 587 CD1 TYR B 10 -3.392 9.949 -12.627 1.00 0.00 C ATOM 588 CD2 TYR B 10 -4.323 7.862 -11.817 1.00 0.00 C ATOM 589 CE1 TYR B 10 -4.683 10.443 -12.844 1.00 0.00 C ATOM 590 CE2 TYR B 10 -5.614 8.356 -12.034 1.00 0.00 C ATOM 591 CZ TYR B 10 -5.795 9.646 -12.547 1.00 0.00 C ATOM 592 OH TYR B 10 -7.069 10.132 -12.761 1.00 0.00 O ATOM 0 H TYR B 10 -2.171 6.789 -9.929 1.00 0.00 H new ATOM 0 HA TYR B 10 -0.178 8.780 -10.599 1.00 0.00 H new ATOM 0 HB2 TYR B 10 -1.159 8.449 -12.693 1.00 0.00 H new ATOM 0 HB3 TYR B 10 -1.827 7.037 -11.898 1.00 0.00 H new ATOM 0 HD1 TYR B 10 -2.534 10.563 -12.855 1.00 0.00 H new ATOM 0 HD2 TYR B 10 -4.184 6.867 -11.421 1.00 0.00 H new ATOM 0 HE1 TYR B 10 -4.821 11.438 -13.240 1.00 0.00 H new ATOM 0 HE2 TYR B 10 -6.472 7.741 -11.805 1.00 0.00 H new ATOM 0 HH TYR B 10 -7.726 9.452 -12.504 1.00 0.00 H new ATOM 602 N ASN B 11 -1.654 10.999 -10.887 1.00 0.00 N ATOM 603 CA ASN B 11 -2.236 12.323 -10.518 1.00 0.00 C ATOM 604 C ASN B 11 -2.173 13.289 -11.704 1.00 0.00 C ATOM 605 O ASN B 11 -3.100 14.031 -11.961 1.00 0.00 O ATOM 606 CB ASN B 11 -1.367 12.829 -9.367 1.00 0.00 C ATOM 607 CG ASN B 11 0.000 13.254 -9.906 1.00 0.00 C ATOM 608 OD1 ASN B 11 0.554 12.606 -10.771 1.00 0.00 O ATOM 609 ND2 ASN B 11 0.572 14.325 -9.427 1.00 0.00 N ATOM 0 H ASN B 11 -1.104 10.987 -11.746 1.00 0.00 H new ATOM 0 HA ASN B 11 -3.286 12.244 -10.236 1.00 0.00 H new ATOM 0 HB2 ASN B 11 -1.853 13.671 -8.874 1.00 0.00 H new ATOM 0 HB3 ASN B 11 -1.247 12.047 -8.617 1.00 0.00 H new ATOM 0 HD21 ASN B 11 1.484 14.617 -9.779 1.00 0.00 H new ATOM 0 HD22 ASN B 11 0.107 14.870 -8.701 1.00 0.00 H new ATOM 711 N GLN B 18 2.895 8.506 -8.309 1.00 0.00 N ATOM 712 CA GLN B 18 3.382 7.633 -7.202 1.00 0.00 C ATOM 713 C GLN B 18 2.916 6.193 -7.427 1.00 0.00 C ATOM 714 O GLN B 18 1.796 5.836 -7.116 1.00 0.00 O ATOM 715 CB GLN B 18 2.751 8.211 -5.934 1.00 0.00 C ATOM 716 CG GLN B 18 3.853 8.709 -4.997 1.00 0.00 C ATOM 717 CD GLN B 18 4.248 7.589 -4.033 1.00 0.00 C ATOM 718 OE1 GLN B 18 4.007 7.680 -2.845 1.00 0.00 O ATOM 719 NE2 GLN B 18 4.850 6.528 -4.496 1.00 0.00 N ATOM 0 HA GLN B 18 4.470 7.610 -7.139 1.00 0.00 H new ATOM 0 HB2 GLN B 18 2.079 9.030 -6.190 1.00 0.00 H new ATOM 0 HB3 GLN B 18 2.151 7.451 -5.435 1.00 0.00 H new ATOM 0 HG2 GLN B 18 4.720 9.028 -5.575 1.00 0.00 H new ATOM 0 HG3 GLN B 18 3.505 9.578 -4.439 1.00 0.00 H new ATOM 0 HE21 GLN B 18 5.053 6.451 -5.493 1.00 0.00 H new ATOM 0 HE22 GLN B 18 5.118 5.776 -3.861 1.00 0.00 H new ATOM 728 N THR B 19 3.763 5.363 -7.971 1.00 0.00 N ATOM 729 CA THR B 19 3.366 3.948 -8.220 1.00 0.00 C ATOM 730 C THR B 19 4.250 2.995 -7.411 1.00 0.00 C ATOM 731 O THR B 19 5.449 3.169 -7.321 1.00 0.00 O ATOM 732 CB THR B 19 3.584 3.734 -9.720 1.00 0.00 C ATOM 733 OG1 THR B 19 4.464 4.733 -10.216 1.00 0.00 O ATOM 734 CG2 THR B 19 2.243 3.824 -10.449 1.00 0.00 C ATOM 0 H THR B 19 4.713 5.603 -8.254 1.00 0.00 H new ATOM 0 HA THR B 19 2.336 3.753 -7.923 1.00 0.00 H new ATOM 0 HB THR B 19 4.021 2.750 -9.888 1.00 0.00 H new ATOM 0 HG1 THR B 19 4.606 4.596 -11.176 1.00 0.00 H new ATOM 0 HG21 THR B 19 2.399 3.672 -11.517 1.00 0.00 H new ATOM 0 HG22 THR B 19 1.569 3.057 -10.067 1.00 0.00 H new ATOM 0 HG23 THR B 19 1.804 4.808 -10.283 1.00 0.00 H new ATOM 742 N PHE B 20 3.665 1.988 -6.826 1.00 0.00 N ATOM 743 CA PHE B 20 4.468 1.019 -6.025 1.00 0.00 C ATOM 744 C PHE B 20 4.719 -0.251 -6.842 1.00 0.00 C ATOM 745 O PHE B 20 4.615 -0.251 -8.053 1.00 0.00 O ATOM 746 CB PHE B 20 3.607 0.713 -4.800 1.00 0.00 C ATOM 747 CG PHE B 20 3.598 1.906 -3.874 1.00 0.00 C ATOM 748 CD1 PHE B 20 3.046 3.120 -4.302 1.00 0.00 C ATOM 749 CD2 PHE B 20 4.138 1.798 -2.587 1.00 0.00 C ATOM 750 CE1 PHE B 20 3.034 4.225 -3.442 1.00 0.00 C ATOM 751 CE2 PHE B 20 4.126 2.903 -1.728 1.00 0.00 C ATOM 752 CZ PHE B 20 3.574 4.117 -2.155 1.00 0.00 C ATOM 0 H PHE B 20 2.665 1.793 -6.867 1.00 0.00 H new ATOM 0 HA PHE B 20 5.444 1.415 -5.745 1.00 0.00 H new ATOM 0 HB2 PHE B 20 2.590 0.473 -5.109 1.00 0.00 H new ATOM 0 HB3 PHE B 20 3.997 -0.161 -4.279 1.00 0.00 H new ATOM 0 HD1 PHE B 20 2.630 3.204 -5.295 1.00 0.00 H new ATOM 0 HD2 PHE B 20 4.564 0.862 -2.257 1.00 0.00 H new ATOM 0 HE1 PHE B 20 2.608 5.161 -3.772 1.00 0.00 H new ATOM 0 HE2 PHE B 20 4.543 2.819 -0.735 1.00 0.00 H new ATOM 0 HZ PHE B 20 3.565 4.969 -1.492 1.00 0.00 H new ATOM 762 N VAL B 21 5.051 -1.332 -6.193 1.00 0.00 N ATOM 763 CA VAL B 21 5.310 -2.599 -6.939 1.00 0.00 C ATOM 764 C VAL B 21 4.340 -3.697 -6.490 1.00 0.00 C ATOM 765 O VAL B 21 3.758 -3.627 -5.426 1.00 0.00 O ATOM 766 CB VAL B 21 6.747 -2.978 -6.582 1.00 0.00 C ATOM 767 CG1 VAL B 21 6.865 -3.162 -5.068 1.00 0.00 C ATOM 768 CG2 VAL B 21 7.119 -4.286 -7.285 1.00 0.00 C ATOM 0 H VAL B 21 5.155 -1.395 -5.180 1.00 0.00 H new ATOM 0 HA VAL B 21 5.170 -2.478 -8.013 1.00 0.00 H new ATOM 0 HB VAL B 21 7.423 -2.186 -6.906 1.00 0.00 H new ATOM 0 HG11 VAL B 21 7.890 -3.432 -4.813 1.00 0.00 H new ATOM 0 HG12 VAL B 21 6.600 -2.231 -4.567 1.00 0.00 H new ATOM 0 HG13 VAL B 21 6.190 -3.954 -4.744 1.00 0.00 H new ATOM 0 HG21 VAL B 21 8.144 -4.557 -7.031 1.00 0.00 H new ATOM 0 HG22 VAL B 21 6.443 -5.078 -6.961 1.00 0.00 H new ATOM 0 HG23 VAL B 21 7.035 -4.156 -8.364 1.00 0.00 H new