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 Set 1.1: A 10 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 11 ASN : amide:sc= -3.22 K(o=-3.2,f=-11!) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 GLN : amide:sc= -1.46 X(o=-1.5,f=-1.5!) USER MOD Single : A 19 THR OG1 : rot -89:sc= 1.33 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : B 8 TYR OH : rot 180:sc= -0.0896 USER MOD Single : B 10 TYR OH : rot 180:sc= 0 USER MOD Single : B 11 ASN : amide:sc= -0.508 K(o=-0.51,f=-3.4!) USER MOD Single : B 18 GLN : amide:sc= -0.303 K(o=-0.3,f=-2!) USER MOD Single : B 19 THR OG1 : rot -135:sc= 0.404 USER MOD ----------------------------------------------------------------- ATOM 76 N ILE A 5 -8.239 -7.590 -7.443 1.00 0.00 N ATOM 77 CA ILE A 5 -9.470 -6.749 -7.413 1.00 0.00 C ATOM 78 C ILE A 5 -9.097 -5.285 -7.652 1.00 0.00 C ATOM 79 O ILE A 5 -8.897 -4.525 -6.726 1.00 0.00 O ATOM 80 CB ILE A 5 -10.045 -6.940 -6.009 1.00 0.00 C ATOM 81 CG1 ILE A 5 -10.411 -8.411 -5.806 1.00 0.00 C ATOM 82 CG2 ILE A 5 -11.298 -6.076 -5.849 1.00 0.00 C ATOM 83 CD1 ILE A 5 -9.766 -8.925 -4.518 1.00 0.00 C ATOM 0 HA ILE A 5 -10.190 -7.027 -8.183 1.00 0.00 H new ATOM 0 HB ILE A 5 -9.303 -6.644 -5.268 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -11.494 -8.523 -5.753 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -10.071 -9.002 -6.656 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -11.708 -6.212 -4.848 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -11.038 -5.028 -5.995 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -12.041 -6.372 -6.589 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -10.027 -9.973 -4.374 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -8.683 -8.827 -4.589 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -10.128 -8.341 -3.672 1.00 0.00 H new ATOM 95 N ILE A 6 -8.988 -4.889 -8.890 1.00 0.00 N ATOM 96 CA ILE A 6 -8.609 -3.479 -9.193 1.00 0.00 C ATOM 97 C ILE A 6 -9.669 -2.503 -8.674 1.00 0.00 C ATOM 98 O ILE A 6 -10.771 -2.438 -9.180 1.00 0.00 O ATOM 99 CB ILE A 6 -8.517 -3.406 -10.717 1.00 0.00 C ATOM 100 CG1 ILE A 6 -7.717 -4.605 -11.237 1.00 0.00 C ATOM 101 CG2 ILE A 6 -7.810 -2.111 -11.123 1.00 0.00 C ATOM 102 CD1 ILE A 6 -8.578 -5.411 -12.211 1.00 0.00 C ATOM 0 H ILE A 6 -9.145 -5.481 -9.706 1.00 0.00 H new ATOM 0 HA ILE A 6 -7.671 -3.203 -8.711 1.00 0.00 H new ATOM 0 HB ILE A 6 -9.520 -3.423 -11.143 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -6.810 -4.262 -11.735 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -7.404 -5.235 -10.405 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -7.744 -2.058 -12.210 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -8.375 -1.256 -10.752 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -6.807 -2.095 -10.697 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -8.008 -6.264 -12.580 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -9.472 -5.766 -11.698 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -8.868 -4.778 -13.049 1.00 0.00 H new ATOM 114 N ARG A 7 -9.329 -1.731 -7.679 1.00 0.00 N ATOM 115 CA ARG A 7 -10.297 -0.741 -7.131 1.00 0.00 C ATOM 116 C ARG A 7 -9.865 0.667 -7.550 1.00 0.00 C ATOM 117 O ARG A 7 -8.883 1.194 -7.064 1.00 0.00 O ATOM 118 CB ARG A 7 -10.221 -0.903 -5.613 1.00 0.00 C ATOM 119 CG ARG A 7 -11.594 -1.309 -5.071 1.00 0.00 C ATOM 120 CD ARG A 7 -11.455 -2.569 -4.213 1.00 0.00 C ATOM 121 NE ARG A 7 -12.588 -2.505 -3.249 1.00 0.00 N ATOM 122 CZ ARG A 7 -13.634 -3.267 -3.420 1.00 0.00 C ATOM 123 NH1 ARG A 7 -14.372 -3.132 -4.487 1.00 0.00 N ATOM 124 NH2 ARG A 7 -13.942 -4.163 -2.523 1.00 0.00 N ATOM 0 H ARG A 7 -8.418 -1.744 -7.220 1.00 0.00 H new ATOM 0 HA ARG A 7 -11.313 -0.895 -7.495 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -9.479 -1.658 -5.354 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -9.899 0.031 -5.153 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -12.017 -0.498 -4.478 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -12.282 -1.493 -5.896 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -11.507 -3.470 -4.824 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -10.496 -2.590 -3.695 1.00 0.00 H new ATOM 0 HE ARG A 7 -12.547 -1.866 -2.455 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -14.132 -2.431 -5.188 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -15.189 -3.727 -4.621 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -13.365 -4.268 -1.688 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -14.759 -4.758 -2.657 1.00 0.00 H new ATOM 138 N TYR A 8 -10.577 1.271 -8.461 1.00 0.00 N ATOM 139 CA TYR A 8 -10.188 2.634 -8.924 1.00 0.00 C ATOM 140 C TYR A 8 -10.784 3.715 -8.020 1.00 0.00 C ATOM 141 O TYR A 8 -11.813 3.534 -7.398 1.00 0.00 O ATOM 142 CB TYR A 8 -10.758 2.753 -10.337 1.00 0.00 C ATOM 143 CG TYR A 8 -9.627 2.924 -11.324 1.00 0.00 C ATOM 144 CD1 TYR A 8 -8.779 4.036 -11.234 1.00 0.00 C ATOM 145 CD2 TYR A 8 -9.425 1.969 -12.327 1.00 0.00 C ATOM 146 CE1 TYR A 8 -7.730 4.190 -12.149 1.00 0.00 C ATOM 147 CE2 TYR A 8 -8.376 2.124 -13.241 1.00 0.00 C ATOM 148 CZ TYR A 8 -7.529 3.234 -13.151 1.00 0.00 C ATOM 149 OH TYR A 8 -6.494 3.387 -14.052 1.00 0.00 O ATOM 0 H TYR A 8 -11.409 0.882 -8.904 1.00 0.00 H new ATOM 0 HA TYR A 8 -9.107 2.771 -8.899 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -11.338 1.863 -10.583 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -11.438 3.603 -10.396 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -8.934 4.773 -10.460 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -10.079 1.112 -12.396 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -7.076 5.047 -12.081 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -8.221 1.387 -14.015 1.00 0.00 H new ATOM 0 HH TYR A 8 -6.494 2.635 -14.681 1.00 0.00 H new ATOM 159 N PHE A 9 -10.138 4.846 -7.960 1.00 0.00 N ATOM 160 CA PHE A 9 -10.640 5.967 -7.118 1.00 0.00 C ATOM 161 C PHE A 9 -10.217 7.291 -7.756 1.00 0.00 C ATOM 162 O PHE A 9 -9.284 7.930 -7.315 1.00 0.00 O ATOM 163 CB PHE A 9 -9.965 5.785 -5.759 1.00 0.00 C ATOM 164 CG PHE A 9 -10.387 4.465 -5.158 1.00 0.00 C ATOM 165 CD1 PHE A 9 -11.725 4.251 -4.808 1.00 0.00 C ATOM 166 CD2 PHE A 9 -9.439 3.457 -4.949 1.00 0.00 C ATOM 167 CE1 PHE A 9 -12.115 3.028 -4.249 1.00 0.00 C ATOM 168 CE2 PHE A 9 -9.827 2.235 -4.390 1.00 0.00 C ATOM 169 CZ PHE A 9 -11.166 2.020 -4.040 1.00 0.00 C ATOM 0 H PHE A 9 -9.274 5.043 -8.464 1.00 0.00 H new ATOM 0 HA PHE A 9 -11.726 5.973 -7.022 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -8.881 5.815 -5.873 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -10.238 6.604 -5.093 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -12.457 5.029 -4.969 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -8.407 3.623 -5.220 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -13.148 2.862 -3.979 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -9.095 1.458 -4.228 1.00 0.00 H new ATOM 0 HZ PHE A 9 -11.467 1.077 -3.609 1.00 0.00 H new ATOM 179 N TYR A 10 -10.884 7.692 -8.806 1.00 0.00 N ATOM 180 CA TYR A 10 -10.510 8.961 -9.496 1.00 0.00 C ATOM 181 C TYR A 10 -10.154 10.053 -8.487 1.00 0.00 C ATOM 182 O TYR A 10 -10.423 9.943 -7.307 1.00 0.00 O ATOM 183 CB TYR A 10 -11.743 9.361 -10.302 1.00 0.00 C ATOM 184 CG TYR A 10 -11.377 10.488 -11.238 1.00 0.00 C ATOM 185 CD1 TYR A 10 -10.175 10.439 -11.957 1.00 0.00 C ATOM 186 CD2 TYR A 10 -12.237 11.581 -11.385 1.00 0.00 C ATOM 187 CE1 TYR A 10 -9.837 11.484 -12.824 1.00 0.00 C ATOM 188 CE2 TYR A 10 -11.898 12.627 -12.253 1.00 0.00 C ATOM 189 CZ TYR A 10 -10.698 12.578 -12.972 1.00 0.00 C ATOM 190 OH TYR A 10 -10.364 13.609 -13.827 1.00 0.00 O ATOM 0 H TYR A 10 -11.674 7.194 -9.216 1.00 0.00 H new ATOM 0 HA TYR A 10 -9.632 8.827 -10.128 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -12.115 8.507 -10.869 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -12.545 9.673 -9.633 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -9.510 9.596 -11.842 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -13.162 11.619 -10.829 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -8.911 11.447 -13.379 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -12.562 13.471 -12.367 1.00 0.00 H new ATOM 0 HH TYR A 10 -11.071 14.288 -13.813 1.00 0.00 H new ATOM 200 N ASN A 11 -9.539 11.106 -8.951 1.00 0.00 N ATOM 201 CA ASN A 11 -9.147 12.207 -8.032 1.00 0.00 C ATOM 202 C ASN A 11 -10.261 13.240 -7.897 1.00 0.00 C ATOM 203 O ASN A 11 -10.273 14.015 -6.982 1.00 0.00 O ATOM 204 CB ASN A 11 -7.919 12.845 -8.680 1.00 0.00 C ATOM 205 CG ASN A 11 -8.332 13.533 -9.983 1.00 0.00 C ATOM 206 OD1 ASN A 11 -9.270 13.116 -10.633 1.00 0.00 O ATOM 207 ND2 ASN A 11 -7.666 14.577 -10.394 1.00 0.00 N ATOM 0 H ASN A 11 -9.291 11.250 -9.930 1.00 0.00 H new ATOM 0 HA ASN A 11 -8.946 11.834 -7.028 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -7.470 13.569 -8.000 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -7.164 12.085 -8.881 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -7.933 15.043 -11.261 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -6.879 14.927 -9.848 1.00 0.00 H new ATOM 214 N ALA A 12 -11.190 13.278 -8.791 1.00 0.00 N ATOM 215 CA ALA A 12 -12.267 14.297 -8.663 1.00 0.00 C ATOM 216 C ALA A 12 -12.796 14.364 -7.218 1.00 0.00 C ATOM 217 O ALA A 12 -12.607 15.337 -6.514 1.00 0.00 O ATOM 218 CB ALA A 12 -13.369 13.827 -9.611 1.00 0.00 C ATOM 0 H ALA A 12 -11.259 12.659 -9.599 1.00 0.00 H new ATOM 0 HA ALA A 12 -11.908 15.297 -8.907 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -14.203 14.528 -9.575 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -12.979 13.779 -10.628 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -13.713 12.838 -9.308 1.00 0.00 H new ATOM 224 N LYS A 13 -13.459 13.332 -6.785 1.00 0.00 N ATOM 225 CA LYS A 13 -14.041 13.306 -5.411 1.00 0.00 C ATOM 226 C LYS A 13 -13.004 13.661 -4.353 1.00 0.00 C ATOM 227 O LYS A 13 -12.890 14.795 -3.931 1.00 0.00 O ATOM 228 CB LYS A 13 -14.518 11.867 -5.219 1.00 0.00 C ATOM 229 CG LYS A 13 -15.964 11.737 -5.699 1.00 0.00 C ATOM 230 CD LYS A 13 -16.087 10.524 -6.623 1.00 0.00 C ATOM 231 CE LYS A 13 -17.009 10.867 -7.796 1.00 0.00 C ATOM 232 NZ LYS A 13 -16.236 10.491 -9.013 1.00 0.00 N ATOM 0 H LYS A 13 -13.627 12.488 -7.333 1.00 0.00 H new ATOM 0 HA LYS A 13 -14.843 14.037 -5.305 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -13.877 11.183 -5.775 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -14.447 11.587 -4.168 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -16.633 11.627 -4.846 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -16.266 12.642 -6.227 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -15.103 10.234 -6.993 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -16.484 9.672 -6.071 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -17.946 10.314 -7.737 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -17.264 11.927 -7.802 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -16.802 10.696 -9.861 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -15.352 11.038 -9.046 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -16.014 9.476 -8.983 1.00 0.00 H new ATOM 246 N ASP A 14 -12.260 12.693 -3.907 1.00 0.00 N ATOM 247 CA ASP A 14 -11.243 12.962 -2.857 1.00 0.00 C ATOM 248 C ASP A 14 -10.150 13.898 -3.375 1.00 0.00 C ATOM 249 O ASP A 14 -9.259 14.274 -2.641 1.00 0.00 O ATOM 250 CB ASP A 14 -10.658 11.591 -2.515 1.00 0.00 C ATOM 251 CG ASP A 14 -11.514 10.927 -1.434 1.00 0.00 C ATOM 252 OD1 ASP A 14 -12.668 10.644 -1.711 1.00 0.00 O ATOM 253 OD2 ASP A 14 -11.000 10.713 -0.349 1.00 0.00 O ATOM 0 H ASP A 14 -12.312 11.725 -4.224 1.00 0.00 H new ATOM 0 HA ASP A 14 -11.680 13.454 -1.988 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -10.628 10.964 -3.406 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -9.631 11.699 -2.166 1.00 0.00 H new ATOM 258 N GLY A 15 -10.188 14.279 -4.627 1.00 0.00 N ATOM 259 CA GLY A 15 -9.107 15.186 -5.126 1.00 0.00 C ATOM 260 C GLY A 15 -7.810 14.384 -5.306 1.00 0.00 C ATOM 261 O GLY A 15 -6.739 14.943 -5.424 1.00 0.00 O ATOM 0 H GLY A 15 -10.898 14.012 -5.309 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -9.403 15.636 -6.073 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -8.948 16.002 -4.421 1.00 0.00 H new ATOM 265 N LEU A 16 -7.897 13.077 -5.317 1.00 0.00 N ATOM 266 CA LEU A 16 -6.662 12.244 -5.476 1.00 0.00 C ATOM 267 C LEU A 16 -6.987 10.913 -6.172 1.00 0.00 C ATOM 268 O LEU A 16 -7.696 10.083 -5.637 1.00 0.00 O ATOM 269 CB LEU A 16 -6.184 11.998 -4.043 1.00 0.00 C ATOM 270 CG LEU A 16 -5.046 10.977 -4.043 1.00 0.00 C ATOM 271 CD1 LEU A 16 -4.098 11.275 -2.881 1.00 0.00 C ATOM 272 CD2 LEU A 16 -5.625 9.570 -3.876 1.00 0.00 C ATOM 0 H LEU A 16 -8.766 12.551 -5.223 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.908 12.735 -6.091 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.845 12.933 -3.598 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -7.010 11.635 -3.432 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.501 11.038 -4.985 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.286 10.548 -2.879 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -3.687 12.278 -2.995 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -4.644 11.211 -1.940 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.815 8.841 -3.876 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -6.168 9.510 -2.933 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -6.305 9.356 -4.700 1.00 0.00 H new ATOM 297 N GLN A 18 -6.357 7.052 -7.668 1.00 0.00 N ATOM 298 CA GLN A 18 -5.605 5.911 -7.065 1.00 0.00 C ATOM 299 C GLN A 18 -6.251 4.576 -7.455 1.00 0.00 C ATOM 300 O GLN A 18 -7.433 4.369 -7.269 1.00 0.00 O ATOM 301 CB GLN A 18 -5.700 6.135 -5.554 1.00 0.00 C ATOM 302 CG GLN A 18 -5.353 4.839 -4.817 1.00 0.00 C ATOM 303 CD GLN A 18 -5.307 5.106 -3.312 1.00 0.00 C ATOM 304 OE1 GLN A 18 -4.585 5.972 -2.859 1.00 0.00 O ATOM 305 NE2 GLN A 18 -6.052 4.393 -2.513 1.00 0.00 N ATOM 0 HA GLN A 18 -4.572 5.869 -7.410 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -5.019 6.930 -5.251 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -6.706 6.458 -5.287 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -6.095 4.072 -5.039 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -4.390 4.460 -5.160 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -6.658 3.666 -2.894 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -6.029 4.562 -1.507 1.00 0.00 H new ATOM 314 N THR A 19 -5.480 3.667 -7.992 1.00 0.00 N ATOM 315 CA THR A 19 -6.047 2.346 -8.389 1.00 0.00 C ATOM 316 C THR A 19 -5.400 1.224 -7.572 1.00 0.00 C ATOM 317 O THR A 19 -4.465 0.583 -8.008 1.00 0.00 O ATOM 318 CB THR A 19 -5.704 2.191 -9.873 1.00 0.00 C ATOM 319 OG1 THR A 19 -5.529 3.477 -10.453 1.00 0.00 O ATOM 320 CG2 THR A 19 -6.839 1.456 -10.586 1.00 0.00 C ATOM 0 H THR A 19 -4.483 3.783 -8.172 1.00 0.00 H new ATOM 0 HA THR A 19 -7.121 2.292 -8.212 1.00 0.00 H new ATOM 0 HB THR A 19 -4.783 1.618 -9.977 1.00 0.00 H new ATOM 0 HG1 THR A 19 -6.391 3.807 -10.783 1.00 0.00 H new ATOM 0 HG21 THR A 19 -6.594 1.346 -11.642 1.00 0.00 H new ATOM 0 HG22 THR A 19 -6.971 0.470 -10.140 1.00 0.00 H new ATOM 0 HG23 THR A 19 -7.762 2.027 -10.485 1.00 0.00 H new ATOM 328 N PHE A 20 -5.893 0.982 -6.387 1.00 0.00 N ATOM 329 CA PHE A 20 -5.309 -0.097 -5.538 1.00 0.00 C ATOM 330 C PHE A 20 -6.015 -1.426 -5.831 1.00 0.00 C ATOM 331 O PHE A 20 -7.154 -1.627 -5.460 1.00 0.00 O ATOM 332 CB PHE A 20 -5.575 0.363 -4.100 1.00 0.00 C ATOM 333 CG PHE A 20 -5.465 -0.805 -3.149 1.00 0.00 C ATOM 334 CD1 PHE A 20 -6.582 -1.612 -2.899 1.00 0.00 C ATOM 335 CD2 PHE A 20 -4.250 -1.076 -2.510 1.00 0.00 C ATOM 336 CE1 PHE A 20 -6.482 -2.689 -2.011 1.00 0.00 C ATOM 337 CE2 PHE A 20 -4.151 -2.153 -1.620 1.00 0.00 C ATOM 338 CZ PHE A 20 -5.267 -2.959 -1.371 1.00 0.00 C ATOM 0 H PHE A 20 -6.676 1.485 -5.970 1.00 0.00 H new ATOM 0 HA PHE A 20 -4.247 -0.259 -5.722 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -4.861 1.137 -3.820 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -6.569 0.806 -4.030 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -7.520 -1.403 -3.391 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -3.388 -0.454 -2.703 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -7.343 -3.312 -1.819 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -3.213 -2.361 -1.126 1.00 0.00 H new ATOM 0 HZ PHE A 20 -5.191 -3.790 -0.685 1.00 0.00 H new ATOM 348 N VAL A 21 -5.353 -2.330 -6.507 1.00 0.00 N ATOM 349 CA VAL A 21 -5.999 -3.638 -6.833 1.00 0.00 C ATOM 350 C VAL A 21 -5.642 -4.696 -5.787 1.00 0.00 C ATOM 351 O VAL A 21 -6.487 -5.435 -5.321 1.00 0.00 O ATOM 352 CB VAL A 21 -5.460 -4.030 -8.216 1.00 0.00 C ATOM 353 CG1 VAL A 21 -5.391 -2.791 -9.115 1.00 0.00 C ATOM 354 CG2 VAL A 21 -4.059 -4.634 -8.078 1.00 0.00 C ATOM 0 H VAL A 21 -4.397 -2.220 -6.846 1.00 0.00 H new ATOM 0 HA VAL A 21 -7.086 -3.561 -6.834 1.00 0.00 H new ATOM 0 HB VAL A 21 -6.129 -4.767 -8.661 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -5.008 -3.074 -10.096 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -6.388 -2.365 -9.224 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -4.728 -2.052 -8.666 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.683 -4.910 -9.063 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.390 -3.902 -7.626 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -4.106 -5.521 -7.446 1.00 0.00 H new ATOM 364 N TYR A 22 -4.400 -4.772 -5.417 1.00 0.00 N ATOM 365 CA TYR A 22 -3.985 -5.781 -4.399 1.00 0.00 C ATOM 366 C TYR A 22 -4.200 -7.201 -4.931 1.00 0.00 C ATOM 367 O TYR A 22 -5.028 -7.434 -5.788 1.00 0.00 O ATOM 368 CB TYR A 22 -4.899 -5.520 -3.204 1.00 0.00 C ATOM 369 CG TYR A 22 -4.232 -6.005 -1.941 1.00 0.00 C ATOM 370 CD1 TYR A 22 -3.185 -5.267 -1.375 1.00 0.00 C ATOM 371 CD2 TYR A 22 -4.660 -7.191 -1.333 1.00 0.00 C ATOM 372 CE1 TYR A 22 -2.567 -5.715 -0.201 1.00 0.00 C ATOM 373 CE2 TYR A 22 -4.041 -7.640 -0.160 1.00 0.00 C ATOM 374 CZ TYR A 22 -2.995 -6.902 0.406 1.00 0.00 C ATOM 375 OH TYR A 22 -2.385 -7.344 1.563 1.00 0.00 O ATOM 0 H TYR A 22 -3.649 -4.180 -5.773 1.00 0.00 H new ATOM 0 HA TYR A 22 -2.929 -5.698 -4.143 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -5.117 -4.455 -3.126 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -5.852 -6.031 -3.343 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -2.854 -4.352 -1.844 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -5.468 -7.760 -1.769 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -1.760 -5.145 0.236 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -4.371 -8.556 0.308 1.00 0.00 H new ATOM 0 HH TYR A 22 -2.803 -8.182 1.854 1.00 0.00 H new ATOM 385 N GLY A 23 -3.462 -8.153 -4.425 1.00 0.00 N ATOM 386 CA GLY A 23 -3.625 -9.557 -4.897 1.00 0.00 C ATOM 387 C GLY A 23 -4.768 -10.224 -4.127 1.00 0.00 C ATOM 388 O GLY A 23 -5.923 -9.893 -4.304 1.00 0.00 O ATOM 0 H GLY A 23 -2.753 -8.018 -3.704 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -3.836 -9.570 -5.966 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.699 -10.112 -4.748 1.00 0.00 H new ATOM 454 N ARG B 4 0.762 -10.266 -7.041 1.00 0.00 N ATOM 455 CA ARG B 4 1.456 -9.181 -6.289 1.00 0.00 C ATOM 456 C ARG B 4 0.434 -8.187 -5.732 1.00 0.00 C ATOM 457 O ARG B 4 -0.731 -8.496 -5.584 1.00 0.00 O ATOM 458 CB ARG B 4 2.357 -8.501 -7.319 1.00 0.00 C ATOM 459 CG ARG B 4 1.492 -7.826 -8.387 1.00 0.00 C ATOM 460 CD ARG B 4 2.250 -7.795 -9.715 1.00 0.00 C ATOM 461 NE ARG B 4 2.553 -6.356 -9.951 1.00 0.00 N ATOM 462 CZ ARG B 4 3.144 -5.986 -11.053 1.00 0.00 C ATOM 463 NH1 ARG B 4 4.442 -6.063 -11.156 1.00 0.00 N ATOM 464 NH2 ARG B 4 2.436 -5.537 -12.054 1.00 0.00 N ATOM 0 HA ARG B 4 2.023 -9.564 -5.440 1.00 0.00 H new ATOM 0 HB2 ARG B 4 2.993 -7.763 -6.831 1.00 0.00 H new ATOM 0 HB3 ARG B 4 3.018 -9.235 -7.781 1.00 0.00 H new ATOM 0 HG2 ARG B 4 0.553 -8.367 -8.505 1.00 0.00 H new ATOM 0 HG3 ARG B 4 1.239 -6.812 -8.077 1.00 0.00 H new ATOM 0 HD2 ARG B 4 3.163 -8.387 -9.662 1.00 0.00 H new ATOM 0 HD3 ARG B 4 1.648 -8.209 -10.523 1.00 0.00 H new ATOM 0 HE ARG B 4 2.298 -5.660 -9.251 1.00 0.00 H new ATOM 0 HH11 ARG B 4 4.996 -6.413 -10.374 1.00 0.00 H new ATOM 0 HH12 ARG B 4 4.903 -5.773 -12.018 1.00 0.00 H new ATOM 0 HH21 ARG B 4 1.421 -5.476 -11.974 1.00 0.00 H new ATOM 0 HH22 ARG B 4 2.898 -5.247 -12.916 1.00 0.00 H new ATOM 478 N ILE B 5 0.861 -6.992 -5.426 1.00 0.00 N ATOM 479 CA ILE B 5 -0.086 -5.977 -4.882 1.00 0.00 C ATOM 480 C ILE B 5 0.056 -4.661 -5.651 1.00 0.00 C ATOM 481 O ILE B 5 0.598 -3.696 -5.152 1.00 0.00 O ATOM 482 CB ILE B 5 0.323 -5.793 -3.421 1.00 0.00 C ATOM 483 CG1 ILE B 5 0.139 -7.114 -2.671 1.00 0.00 C ATOM 484 CG2 ILE B 5 -0.552 -4.715 -2.779 1.00 0.00 C ATOM 485 CD1 ILE B 5 1.095 -7.161 -1.477 1.00 0.00 C ATOM 0 H ILE B 5 1.825 -6.675 -5.529 1.00 0.00 H new ATOM 0 HA ILE B 5 -1.126 -6.290 -4.975 1.00 0.00 H new ATOM 0 HB ILE B 5 1.369 -5.489 -3.371 1.00 0.00 H new ATOM 0 HG12 ILE B 5 -0.892 -7.210 -2.329 1.00 0.00 H new ATOM 0 HG13 ILE B 5 0.333 -7.953 -3.339 1.00 0.00 H new ATOM 0 HG21 ILE B 5 -0.261 -4.583 -1.737 1.00 0.00 H new ATOM 0 HG22 ILE B 5 -0.422 -3.774 -3.314 1.00 0.00 H new ATOM 0 HG23 ILE B 5 -1.598 -5.018 -2.828 1.00 0.00 H new ATOM 0 HD11 ILE B 5 0.964 -8.102 -0.943 1.00 0.00 H new ATOM 0 HD12 ILE B 5 2.123 -7.085 -1.831 1.00 0.00 H new ATOM 0 HD13 ILE B 5 0.880 -6.330 -0.806 1.00 0.00 H new ATOM 497 N ILE B 6 -0.429 -4.618 -6.862 1.00 0.00 N ATOM 498 CA ILE B 6 -0.320 -3.365 -7.662 1.00 0.00 C ATOM 499 C ILE B 6 -1.101 -2.235 -6.984 1.00 0.00 C ATOM 500 O ILE B 6 -2.313 -2.272 -6.891 1.00 0.00 O ATOM 501 CB ILE B 6 -0.939 -3.708 -9.016 1.00 0.00 C ATOM 502 CG1 ILE B 6 -0.055 -4.729 -9.736 1.00 0.00 C ATOM 503 CG2 ILE B 6 -1.046 -2.440 -9.865 1.00 0.00 C ATOM 504 CD1 ILE B 6 -0.815 -5.311 -10.929 1.00 0.00 C ATOM 0 H ILE B 6 -0.895 -5.395 -7.331 1.00 0.00 H new ATOM 0 HA ILE B 6 0.711 -3.024 -7.759 1.00 0.00 H new ATOM 0 HB ILE B 6 -1.933 -4.129 -8.864 1.00 0.00 H new ATOM 0 HG12 ILE B 6 0.866 -4.254 -10.075 1.00 0.00 H new ATOM 0 HG13 ILE B 6 0.231 -5.526 -9.050 1.00 0.00 H new ATOM 0 HG21 ILE B 6 -1.488 -2.685 -10.831 1.00 0.00 H new ATOM 0 HG22 ILE B 6 -1.674 -1.711 -9.353 1.00 0.00 H new ATOM 0 HG23 ILE B 6 -0.052 -2.019 -10.017 1.00 0.00 H new ATOM 0 HD11 ILE B 6 -0.185 -6.038 -11.442 1.00 0.00 H new ATOM 0 HD12 ILE B 6 -1.723 -5.801 -10.578 1.00 0.00 H new ATOM 0 HD13 ILE B 6 -1.079 -4.509 -11.619 1.00 0.00 H new ATOM 516 N ARG B 7 -0.416 -1.232 -6.508 1.00 0.00 N ATOM 517 CA ARG B 7 -1.118 -0.101 -5.835 1.00 0.00 C ATOM 518 C ARG B 7 -0.840 1.209 -6.575 1.00 0.00 C ATOM 519 O ARG B 7 0.105 1.913 -6.277 1.00 0.00 O ATOM 520 CB ARG B 7 -0.531 -0.055 -4.424 1.00 0.00 C ATOM 521 CG ARG B 7 -0.781 -1.390 -3.721 1.00 0.00 C ATOM 522 CD ARG B 7 -1.007 -1.147 -2.227 1.00 0.00 C ATOM 523 NE ARG B 7 0.358 -0.991 -1.653 1.00 0.00 N ATOM 524 CZ ARG B 7 0.531 -1.044 -0.360 1.00 0.00 C ATOM 525 NH1 ARG B 7 -0.319 -0.457 0.437 1.00 0.00 N ATOM 526 NH2 ARG B 7 1.553 -1.686 0.135 1.00 0.00 N ATOM 0 H ARG B 7 0.599 -1.146 -6.556 1.00 0.00 H new ATOM 0 HA ARG B 7 -2.200 -0.235 -5.823 1.00 0.00 H new ATOM 0 HB2 ARG B 7 0.539 0.148 -4.471 1.00 0.00 H new ATOM 0 HB3 ARG B 7 -0.985 0.757 -3.856 1.00 0.00 H new ATOM 0 HG2 ARG B 7 -1.650 -1.884 -4.155 1.00 0.00 H new ATOM 0 HG3 ARG B 7 0.070 -2.055 -3.867 1.00 0.00 H new ATOM 0 HD2 ARG B 7 -1.611 -0.255 -2.059 1.00 0.00 H new ATOM 0 HD3 ARG B 7 -1.536 -1.981 -1.767 1.00 0.00 H new ATOM 0 HE ARG B 7 1.157 -0.843 -2.269 1.00 0.00 H new ATOM 0 HH11 ARG B 7 -1.119 0.044 0.050 1.00 0.00 H new ATOM 0 HH12 ARG B 7 -0.183 -0.499 1.447 1.00 0.00 H new ATOM 0 HH21 ARG B 7 2.217 -2.146 -0.488 1.00 0.00 H new ATOM 0 HH22 ARG B 7 1.689 -1.728 1.145 1.00 0.00 H new ATOM 540 N TYR B 8 -1.656 1.543 -7.537 1.00 0.00 N ATOM 541 CA TYR B 8 -1.435 2.809 -8.294 1.00 0.00 C ATOM 542 C TYR B 8 -1.866 4.013 -7.452 1.00 0.00 C ATOM 543 O TYR B 8 -2.759 3.924 -6.632 1.00 0.00 O ATOM 544 CB TYR B 8 -2.314 2.691 -9.541 1.00 0.00 C ATOM 545 CG TYR B 8 -1.848 1.537 -10.403 1.00 0.00 C ATOM 546 CD1 TYR B 8 -0.561 1.003 -10.243 1.00 0.00 C ATOM 547 CD2 TYR B 8 -2.710 1.001 -11.369 1.00 0.00 C ATOM 548 CE1 TYR B 8 -0.140 -0.063 -11.047 1.00 0.00 C ATOM 549 CE2 TYR B 8 -2.287 -0.066 -12.173 1.00 0.00 C ATOM 550 CZ TYR B 8 -1.003 -0.597 -12.011 1.00 0.00 C ATOM 551 OH TYR B 8 -0.586 -1.647 -12.803 1.00 0.00 O ATOM 0 H TYR B 8 -2.465 0.996 -7.832 1.00 0.00 H new ATOM 0 HA TYR B 8 -0.385 2.955 -8.548 1.00 0.00 H new ATOM 0 HB2 TYR B 8 -3.353 2.540 -9.249 1.00 0.00 H new ATOM 0 HB3 TYR B 8 -2.275 3.619 -10.111 1.00 0.00 H new ATOM 0 HD1 TYR B 8 0.105 1.414 -9.499 1.00 0.00 H new ATOM 0 HD2 TYR B 8 -3.701 1.411 -11.494 1.00 0.00 H new ATOM 0 HE1 TYR B 8 0.851 -0.474 -10.923 1.00 0.00 H new ATOM 0 HE2 TYR B 8 -2.952 -0.478 -12.917 1.00 0.00 H new ATOM 0 HH TYR B 8 -1.306 -1.898 -13.419 1.00 0.00 H new ATOM 561 N PHE B 9 -1.239 5.137 -7.655 1.00 0.00 N ATOM 562 CA PHE B 9 -1.604 6.354 -6.876 1.00 0.00 C ATOM 563 C PHE B 9 -1.334 7.603 -7.719 1.00 0.00 C ATOM 564 O PHE B 9 -0.745 8.561 -7.260 1.00 0.00 O ATOM 565 CB PHE B 9 -0.698 6.318 -5.644 1.00 0.00 C ATOM 566 CG PHE B 9 -1.106 7.403 -4.679 1.00 0.00 C ATOM 567 CD1 PHE B 9 -2.213 7.217 -3.842 1.00 0.00 C ATOM 568 CD2 PHE B 9 -0.374 8.595 -4.617 1.00 0.00 C ATOM 569 CE1 PHE B 9 -2.589 8.223 -2.943 1.00 0.00 C ATOM 570 CE2 PHE B 9 -0.748 9.600 -3.718 1.00 0.00 C ATOM 571 CZ PHE B 9 -1.855 9.415 -2.882 1.00 0.00 C ATOM 0 H PHE B 9 -0.486 5.267 -8.330 1.00 0.00 H new ATOM 0 HA PHE B 9 -2.658 6.379 -6.597 1.00 0.00 H new ATOM 0 HB2 PHE B 9 -0.765 5.344 -5.160 1.00 0.00 H new ATOM 0 HB3 PHE B 9 0.342 6.455 -5.941 1.00 0.00 H new ATOM 0 HD1 PHE B 9 -2.777 6.297 -3.890 1.00 0.00 H new ATOM 0 HD2 PHE B 9 0.479 8.739 -5.263 1.00 0.00 H new ATOM 0 HE1 PHE B 9 -3.443 8.080 -2.298 1.00 0.00 H new ATOM 0 HE2 PHE B 9 -0.182 10.519 -3.669 1.00 0.00 H new ATOM 0 HZ PHE B 9 -2.144 10.192 -2.189 1.00 0.00 H new ATOM 581 N TYR B 10 -1.762 7.587 -8.953 1.00 0.00 N ATOM 582 CA TYR B 10 -1.540 8.760 -9.851 1.00 0.00 C ATOM 583 C TYR B 10 -1.726 10.073 -9.080 1.00 0.00 C ATOM 584 O TYR B 10 -1.068 11.056 -9.346 1.00 0.00 O ATOM 585 CB TYR B 10 -2.604 8.612 -10.946 1.00 0.00 C ATOM 586 CG TYR B 10 -2.858 9.946 -11.611 1.00 0.00 C ATOM 587 CD1 TYR B 10 -1.803 10.846 -11.802 1.00 0.00 C ATOM 588 CD2 TYR B 10 -4.150 10.282 -12.031 1.00 0.00 C ATOM 589 CE1 TYR B 10 -2.041 12.082 -12.416 1.00 0.00 C ATOM 590 CE2 TYR B 10 -4.388 11.518 -12.645 1.00 0.00 C ATOM 591 CZ TYR B 10 -3.333 12.418 -12.837 1.00 0.00 C ATOM 592 OH TYR B 10 -3.567 13.636 -13.443 1.00 0.00 O ATOM 0 H TYR B 10 -2.260 6.806 -9.381 1.00 0.00 H new ATOM 0 HA TYR B 10 -0.530 8.787 -10.260 1.00 0.00 H new ATOM 0 HB2 TYR B 10 -2.274 7.885 -11.688 1.00 0.00 H new ATOM 0 HB3 TYR B 10 -3.529 8.230 -10.515 1.00 0.00 H new ATOM 0 HD1 TYR B 10 -0.806 10.587 -11.476 1.00 0.00 H new ATOM 0 HD2 TYR B 10 -4.964 9.588 -11.882 1.00 0.00 H new ATOM 0 HE1 TYR B 10 -1.227 12.776 -12.565 1.00 0.00 H new ATOM 0 HE2 TYR B 10 -5.385 11.777 -12.970 1.00 0.00 H new ATOM 0 HH TYR B 10 -4.517 13.709 -13.674 1.00 0.00 H new ATOM 602 N ASN B 11 -2.619 10.101 -8.131 1.00 0.00 N ATOM 603 CA ASN B 11 -2.834 11.360 -7.360 1.00 0.00 C ATOM 604 C ASN B 11 -3.128 12.516 -8.321 1.00 0.00 C ATOM 605 O ASN B 11 -3.054 12.368 -9.525 1.00 0.00 O ATOM 606 CB ASN B 11 -1.519 11.599 -6.617 1.00 0.00 C ATOM 607 CG ASN B 11 -1.633 12.868 -5.772 1.00 0.00 C ATOM 608 OD1 ASN B 11 -2.206 12.850 -4.700 1.00 0.00 O ATOM 609 ND2 ASN B 11 -1.107 13.979 -6.211 1.00 0.00 N ATOM 0 H ASN B 11 -3.206 9.314 -7.856 1.00 0.00 H new ATOM 0 HA ASN B 11 -3.679 11.290 -6.675 1.00 0.00 H new ATOM 0 HB2 ASN B 11 -1.289 10.745 -5.980 1.00 0.00 H new ATOM 0 HB3 ASN B 11 -0.699 11.696 -7.329 1.00 0.00 H new ATOM 0 HD21 ASN B 11 -1.177 14.831 -5.655 1.00 0.00 H new ATOM 0 HD22 ASN B 11 -0.626 13.995 -7.110 1.00 0.00 H new ATOM 711 N GLN B 18 2.873 7.087 -9.630 1.00 0.00 N ATOM 712 CA GLN B 18 3.108 6.827 -8.179 1.00 0.00 C ATOM 713 C GLN B 18 2.585 5.437 -7.803 1.00 0.00 C ATOM 714 O GLN B 18 1.723 5.295 -6.960 1.00 0.00 O ATOM 715 CB GLN B 18 2.321 7.913 -7.441 1.00 0.00 C ATOM 716 CG GLN B 18 3.295 8.891 -6.781 1.00 0.00 C ATOM 717 CD GLN B 18 3.173 8.783 -5.260 1.00 0.00 C ATOM 718 OE1 GLN B 18 2.829 7.740 -4.739 1.00 0.00 O ATOM 719 NE2 GLN B 18 3.443 9.824 -4.520 1.00 0.00 N ATOM 0 HA GLN B 18 4.167 6.852 -7.923 1.00 0.00 H new ATOM 0 HB2 GLN B 18 1.673 8.444 -8.138 1.00 0.00 H new ATOM 0 HB3 GLN B 18 1.676 7.461 -6.687 1.00 0.00 H new ATOM 0 HG2 GLN B 18 4.316 8.669 -7.091 1.00 0.00 H new ATOM 0 HG3 GLN B 18 3.078 9.910 -7.103 1.00 0.00 H new ATOM 0 HE21 GLN B 18 3.732 10.699 -4.957 1.00 0.00 H new ATOM 0 HE22 GLN B 18 3.365 9.762 -3.505 1.00 0.00 H new ATOM 728 N THR B 19 3.097 4.410 -8.425 1.00 0.00 N ATOM 729 CA THR B 19 2.623 3.033 -8.103 1.00 0.00 C ATOM 730 C THR B 19 3.584 2.353 -7.124 1.00 0.00 C ATOM 731 O THR B 19 4.745 2.700 -7.036 1.00 0.00 O ATOM 732 CB THR B 19 2.615 2.295 -9.443 1.00 0.00 C ATOM 733 OG1 THR B 19 1.535 2.770 -10.236 1.00 0.00 O ATOM 734 CG2 THR B 19 2.453 0.793 -9.201 1.00 0.00 C ATOM 0 H THR B 19 3.822 4.464 -9.141 1.00 0.00 H new ATOM 0 HA THR B 19 1.641 3.036 -7.630 1.00 0.00 H new ATOM 0 HB THR B 19 3.555 2.476 -9.964 1.00 0.00 H new ATOM 0 HG1 THR B 19 1.068 2.010 -10.642 1.00 0.00 H new ATOM 0 HG21 THR B 19 2.448 0.269 -10.157 1.00 0.00 H new ATOM 0 HG22 THR B 19 3.282 0.431 -8.593 1.00 0.00 H new ATOM 0 HG23 THR B 19 1.514 0.608 -8.680 1.00 0.00 H new ATOM 742 N PHE B 20 3.108 1.384 -6.390 1.00 0.00 N ATOM 743 CA PHE B 20 3.992 0.679 -5.417 1.00 0.00 C ATOM 744 C PHE B 20 4.091 -0.805 -5.779 1.00 0.00 C ATOM 745 O PHE B 20 3.651 -1.665 -5.040 1.00 0.00 O ATOM 746 CB PHE B 20 3.311 0.854 -4.060 1.00 0.00 C ATOM 747 CG PHE B 20 2.923 2.301 -3.871 1.00 0.00 C ATOM 748 CD1 PHE B 20 3.900 3.252 -3.554 1.00 0.00 C ATOM 749 CD2 PHE B 20 1.586 2.691 -4.009 1.00 0.00 C ATOM 750 CE1 PHE B 20 3.540 4.593 -3.376 1.00 0.00 C ATOM 751 CE2 PHE B 20 1.225 4.031 -3.832 1.00 0.00 C ATOM 752 CZ PHE B 20 2.202 4.983 -3.516 1.00 0.00 C ATOM 0 H PHE B 20 2.145 1.050 -6.422 1.00 0.00 H new ATOM 0 HA PHE B 20 5.007 1.077 -5.416 1.00 0.00 H new ATOM 0 HB2 PHE B 20 2.427 0.219 -4.001 1.00 0.00 H new ATOM 0 HB3 PHE B 20 3.983 0.540 -3.261 1.00 0.00 H new ATOM 0 HD1 PHE B 20 4.932 2.951 -3.447 1.00 0.00 H new ATOM 0 HD2 PHE B 20 0.832 1.957 -4.252 1.00 0.00 H new ATOM 0 HE1 PHE B 20 4.294 5.327 -3.131 1.00 0.00 H new ATOM 0 HE2 PHE B 20 0.193 4.331 -3.939 1.00 0.00 H new ATOM 0 HZ PHE B 20 1.924 6.018 -3.380 1.00 0.00 H new ATOM 762 N VAL B 21 4.663 -1.114 -6.911 1.00 0.00 N ATOM 763 CA VAL B 21 4.786 -2.543 -7.319 1.00 0.00 C ATOM 764 C VAL B 21 6.124 -3.118 -6.849 1.00 0.00 C ATOM 765 O VAL B 21 7.126 -2.432 -6.807 1.00 0.00 O ATOM 766 CB VAL B 21 4.716 -2.524 -8.846 1.00 0.00 C ATOM 767 CG1 VAL B 21 5.822 -1.623 -9.397 1.00 0.00 C ATOM 768 CG2 VAL B 21 4.904 -3.946 -9.382 1.00 0.00 C ATOM 0 H VAL B 21 5.050 -0.439 -7.571 1.00 0.00 H new ATOM 0 HA VAL B 21 4.005 -3.165 -6.882 1.00 0.00 H new ATOM 0 HB VAL B 21 3.745 -2.141 -9.160 1.00 0.00 H new ATOM 0 HG11 VAL B 21 5.772 -1.610 -10.486 1.00 0.00 H new ATOM 0 HG12 VAL B 21 5.690 -0.611 -9.015 1.00 0.00 H new ATOM 0 HG13 VAL B 21 6.793 -2.006 -9.083 1.00 0.00 H new ATOM 0 HG21 VAL B 21 4.854 -3.934 -10.471 1.00 0.00 H new ATOM 0 HG22 VAL B 21 5.875 -4.328 -9.067 1.00 0.00 H new ATOM 0 HG23 VAL B 21 4.117 -4.590 -8.990 1.00 0.00 H new