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= -1.21 K(o=-1.2,f=-6.8!) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 GLN : amide:sc= -2.23! C(o=-2.2!,f=-2.6!) USER MOD Single : A 19 THR OG1 : rot -95:sc= 0.406 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= -8.56! C(o=-8.6!,f=-9.2!) USER MOD Single : B 18 GLN : amide:sc= -0.0303 X(o=-0.03,f=-0.15) USER MOD Single : B 19 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 76 N ILE A 5 -8.252 -4.639 -1.713 1.00 0.00 N ATOM 77 CA ILE A 5 -8.099 -3.156 -1.733 1.00 0.00 C ATOM 78 C ILE A 5 -7.995 -2.657 -3.176 1.00 0.00 C ATOM 79 O ILE A 5 -6.948 -2.228 -3.620 1.00 0.00 O ATOM 80 CB ILE A 5 -6.798 -2.881 -0.977 1.00 0.00 C ATOM 81 CG1 ILE A 5 -6.513 -1.376 -0.984 1.00 0.00 C ATOM 82 CG2 ILE A 5 -5.645 -3.618 -1.661 1.00 0.00 C ATOM 83 CD1 ILE A 5 -5.877 -0.972 0.347 1.00 0.00 C ATOM 0 HA ILE A 5 -8.949 -2.647 -1.279 1.00 0.00 H new ATOM 0 HB ILE A 5 -6.895 -3.230 0.051 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -5.846 -1.125 -1.809 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -7.438 -0.821 -1.141 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -4.718 -3.422 -1.123 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -5.846 -4.689 -1.660 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -5.548 -3.268 -2.689 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -5.674 0.099 0.343 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -6.560 -1.209 1.163 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -4.944 -1.518 0.485 1.00 0.00 H new ATOM 95 N ILE A 6 -9.071 -2.709 -3.914 1.00 0.00 N ATOM 96 CA ILE A 6 -9.025 -2.236 -5.328 1.00 0.00 C ATOM 97 C ILE A 6 -9.449 -0.769 -5.407 1.00 0.00 C ATOM 98 O ILE A 6 -10.239 -0.386 -6.247 1.00 0.00 O ATOM 99 CB ILE A 6 -10.018 -3.118 -6.092 1.00 0.00 C ATOM 100 CG1 ILE A 6 -9.930 -4.562 -5.586 1.00 0.00 C ATOM 101 CG2 ILE A 6 -9.683 -3.086 -7.584 1.00 0.00 C ATOM 102 CD1 ILE A 6 -11.086 -4.839 -4.624 1.00 0.00 C ATOM 0 H ILE A 6 -9.977 -3.057 -3.601 1.00 0.00 H new ATOM 0 HA ILE A 6 -8.021 -2.306 -5.746 1.00 0.00 H new ATOM 0 HB ILE A 6 -11.028 -2.740 -5.932 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -9.968 -5.255 -6.426 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -8.977 -4.724 -5.082 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -10.389 -3.713 -8.129 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -9.750 -2.062 -7.950 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -8.671 -3.461 -7.738 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -11.022 -5.866 -4.265 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -11.027 -4.154 -3.778 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -12.034 -4.694 -5.143 1.00 0.00 H new ATOM 114 N ARG A 7 -8.928 0.057 -4.542 1.00 0.00 N ATOM 115 CA ARG A 7 -9.301 1.499 -4.571 1.00 0.00 C ATOM 116 C ARG A 7 -9.321 2.003 -6.016 1.00 0.00 C ATOM 117 O ARG A 7 -8.289 2.220 -6.620 1.00 0.00 O ATOM 118 CB ARG A 7 -8.207 2.210 -3.774 1.00 0.00 C ATOM 119 CG ARG A 7 -8.343 1.858 -2.291 1.00 0.00 C ATOM 120 CD ARG A 7 -7.319 2.656 -1.481 1.00 0.00 C ATOM 121 NE ARG A 7 -6.115 1.784 -1.416 1.00 0.00 N ATOM 122 CZ ARG A 7 -5.047 2.190 -0.783 1.00 0.00 C ATOM 123 NH1 ARG A 7 -4.903 3.453 -0.491 1.00 0.00 N ATOM 124 NH2 ARG A 7 -4.126 1.331 -0.442 1.00 0.00 N ATOM 0 H ARG A 7 -8.260 -0.204 -3.817 1.00 0.00 H new ATOM 0 HA ARG A 7 -10.291 1.679 -4.152 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -7.224 1.913 -4.140 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -8.285 3.288 -3.911 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -9.352 2.083 -1.944 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -8.186 0.789 -2.144 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -7.091 3.608 -1.961 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -7.696 2.884 -0.484 1.00 0.00 H new ATOM 0 HE ARG A 7 -6.124 0.869 -1.866 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -5.624 4.123 -0.757 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -4.069 3.770 0.003 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -4.240 0.343 -0.670 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -3.292 1.647 0.052 1.00 0.00 H new ATOM 138 N TYR A 8 -10.484 2.186 -6.579 1.00 0.00 N ATOM 139 CA TYR A 8 -10.558 2.671 -7.987 1.00 0.00 C ATOM 140 C TYR A 8 -11.311 3.999 -8.059 1.00 0.00 C ATOM 141 O TYR A 8 -12.372 4.092 -8.645 1.00 0.00 O ATOM 142 CB TYR A 8 -11.318 1.585 -8.745 1.00 0.00 C ATOM 143 CG TYR A 8 -10.517 1.167 -9.955 1.00 0.00 C ATOM 144 CD1 TYR A 8 -10.491 1.979 -11.096 1.00 0.00 C ATOM 145 CD2 TYR A 8 -9.800 -0.034 -9.934 1.00 0.00 C ATOM 146 CE1 TYR A 8 -9.748 1.587 -12.215 1.00 0.00 C ATOM 147 CE2 TYR A 8 -9.057 -0.426 -11.053 1.00 0.00 C ATOM 148 CZ TYR A 8 -9.030 0.385 -12.193 1.00 0.00 C ATOM 149 OH TYR A 8 -8.298 -0.001 -13.298 1.00 0.00 O ATOM 0 H TYR A 8 -11.383 2.021 -6.127 1.00 0.00 H new ATOM 0 HA TYR A 8 -9.568 2.847 -8.409 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -11.493 0.727 -8.096 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -12.296 1.956 -9.052 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -11.044 2.907 -11.112 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -9.820 -0.659 -9.053 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -9.728 2.212 -13.096 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -8.505 -1.354 -11.037 1.00 0.00 H new ATOM 0 HH TYR A 8 -7.859 -0.858 -13.117 1.00 0.00 H new ATOM 159 N PHE A 9 -10.768 5.032 -7.478 1.00 0.00 N ATOM 160 CA PHE A 9 -11.452 6.354 -7.527 1.00 0.00 C ATOM 161 C PHE A 9 -10.989 7.120 -8.766 1.00 0.00 C ATOM 162 O PHE A 9 -9.863 7.568 -8.842 1.00 0.00 O ATOM 163 CB PHE A 9 -11.018 7.074 -6.250 1.00 0.00 C ATOM 164 CG PHE A 9 -11.190 6.148 -5.071 1.00 0.00 C ATOM 165 CD1 PHE A 9 -12.390 5.447 -4.902 1.00 0.00 C ATOM 166 CD2 PHE A 9 -10.151 5.988 -4.146 1.00 0.00 C ATOM 167 CE1 PHE A 9 -12.551 4.586 -3.810 1.00 0.00 C ATOM 168 CE2 PHE A 9 -10.311 5.127 -3.054 1.00 0.00 C ATOM 169 CZ PHE A 9 -11.511 4.426 -2.885 1.00 0.00 C ATOM 0 H PHE A 9 -9.882 5.018 -6.972 1.00 0.00 H new ATOM 0 HA PHE A 9 -12.537 6.266 -7.587 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -9.977 7.388 -6.332 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -11.613 7.976 -6.108 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -13.192 5.571 -5.615 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -9.225 6.529 -4.275 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -13.477 4.045 -3.681 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -9.509 5.003 -2.342 1.00 0.00 H new ATOM 0 HZ PHE A 9 -11.635 3.762 -2.042 1.00 0.00 H new ATOM 179 N TYR A 10 -11.841 7.258 -9.746 1.00 0.00 N ATOM 180 CA TYR A 10 -11.439 7.979 -10.987 1.00 0.00 C ATOM 181 C TYR A 10 -10.652 9.244 -10.644 1.00 0.00 C ATOM 182 O TYR A 10 -10.596 9.666 -9.506 1.00 0.00 O ATOM 183 CB TYR A 10 -12.743 8.336 -11.695 1.00 0.00 C ATOM 184 CG TYR A 10 -12.431 8.750 -13.111 1.00 0.00 C ATOM 185 CD1 TYR A 10 -11.761 7.864 -13.965 1.00 0.00 C ATOM 186 CD2 TYR A 10 -12.804 10.017 -13.570 1.00 0.00 C ATOM 187 CE1 TYR A 10 -11.467 8.247 -15.278 1.00 0.00 C ATOM 188 CE2 TYR A 10 -12.509 10.400 -14.883 1.00 0.00 C ATOM 189 CZ TYR A 10 -11.841 9.516 -15.738 1.00 0.00 C ATOM 190 OH TYR A 10 -11.550 9.893 -17.032 1.00 0.00 O ATOM 0 H TYR A 10 -12.797 6.903 -9.741 1.00 0.00 H new ATOM 0 HA TYR A 10 -10.793 7.367 -11.616 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -13.420 7.482 -11.692 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -13.249 9.145 -11.168 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -11.472 6.886 -13.610 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -13.320 10.700 -12.911 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -10.952 7.564 -15.937 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -12.797 11.379 -15.237 1.00 0.00 H new ATOM 0 HH TYR A 10 -11.879 10.803 -17.190 1.00 0.00 H new ATOM 200 N ASN A 11 -10.035 9.848 -11.622 1.00 0.00 N ATOM 201 CA ASN A 11 -9.239 11.077 -11.350 1.00 0.00 C ATOM 202 C ASN A 11 -10.031 12.338 -11.670 1.00 0.00 C ATOM 203 O ASN A 11 -9.479 13.407 -11.753 1.00 0.00 O ATOM 204 CB ASN A 11 -8.021 10.976 -12.269 1.00 0.00 C ATOM 205 CG ASN A 11 -8.486 10.730 -13.706 1.00 0.00 C ATOM 206 OD1 ASN A 11 -9.567 11.136 -14.086 1.00 0.00 O ATOM 207 ND2 ASN A 11 -7.709 10.078 -14.527 1.00 0.00 N ATOM 0 H ASN A 11 -10.048 9.544 -12.596 1.00 0.00 H new ATOM 0 HA ASN A 11 -8.966 11.144 -10.297 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -7.436 11.894 -12.217 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -7.371 10.164 -11.942 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -8.009 9.909 -15.487 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -6.802 9.737 -14.208 1.00 0.00 H new ATOM 214 N ALA A 12 -11.309 12.235 -11.849 1.00 0.00 N ATOM 215 CA ALA A 12 -12.100 13.457 -12.164 1.00 0.00 C ATOM 216 C ALA A 12 -11.772 14.587 -11.175 1.00 0.00 C ATOM 217 O ALA A 12 -11.507 14.344 -10.020 1.00 0.00 O ATOM 218 CB ALA A 12 -13.560 13.029 -12.021 1.00 0.00 C ATOM 0 H ALA A 12 -11.843 11.368 -11.793 1.00 0.00 H new ATOM 0 HA ALA A 12 -11.879 13.841 -13.160 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -14.210 13.876 -12.238 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -13.772 12.221 -12.721 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -13.740 12.684 -11.003 1.00 0.00 H new ATOM 224 N LYS A 13 -11.804 15.811 -11.652 1.00 0.00 N ATOM 225 CA LYS A 13 -11.531 17.026 -10.813 1.00 0.00 C ATOM 226 C LYS A 13 -10.268 16.864 -9.980 1.00 0.00 C ATOM 227 O LYS A 13 -9.287 17.558 -10.159 1.00 0.00 O ATOM 228 CB LYS A 13 -12.753 17.156 -9.904 1.00 0.00 C ATOM 229 CG LYS A 13 -12.669 18.467 -9.121 1.00 0.00 C ATOM 230 CD LYS A 13 -13.168 19.617 -9.997 1.00 0.00 C ATOM 231 CE LYS A 13 -14.569 20.035 -9.544 1.00 0.00 C ATOM 232 NZ LYS A 13 -14.528 21.523 -9.489 1.00 0.00 N ATOM 0 H LYS A 13 -12.016 16.025 -12.626 1.00 0.00 H new ATOM 0 HA LYS A 13 -11.370 17.908 -11.433 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -13.666 17.133 -10.499 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -12.799 16.312 -9.216 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -13.269 18.400 -8.214 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -11.641 18.652 -8.810 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -12.485 20.463 -9.928 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -13.189 19.309 -11.042 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -15.330 19.687 -10.242 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -14.812 19.611 -8.570 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -15.455 21.885 -9.186 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -13.799 21.825 -8.811 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -14.301 21.899 -10.432 1.00 0.00 H new ATOM 246 N ASP A 14 -10.297 15.944 -9.083 1.00 0.00 N ATOM 247 CA ASP A 14 -9.117 15.693 -8.222 1.00 0.00 C ATOM 248 C ASP A 14 -7.979 15.146 -9.076 1.00 0.00 C ATOM 249 O ASP A 14 -6.860 15.007 -8.621 1.00 0.00 O ATOM 250 CB ASP A 14 -9.578 14.651 -7.202 1.00 0.00 C ATOM 251 CG ASP A 14 -10.389 15.338 -6.101 1.00 0.00 C ATOM 252 OD1 ASP A 14 -9.792 16.049 -5.310 1.00 0.00 O ATOM 253 OD2 ASP A 14 -11.593 15.142 -6.071 1.00 0.00 O ATOM 0 H ASP A 14 -11.099 15.340 -8.900 1.00 0.00 H new ATOM 0 HA ASP A 14 -8.753 16.595 -7.731 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -10.184 13.889 -7.693 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -8.716 14.143 -6.770 1.00 0.00 H new ATOM 258 N GLY A 15 -8.248 14.835 -10.317 1.00 0.00 N ATOM 259 CA GLY A 15 -7.156 14.300 -11.187 1.00 0.00 C ATOM 260 C GLY A 15 -6.478 13.120 -10.488 1.00 0.00 C ATOM 261 O GLY A 15 -5.292 12.899 -10.634 1.00 0.00 O ATOM 0 H GLY A 15 -9.161 14.926 -10.762 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -7.564 13.982 -12.147 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -6.426 15.082 -11.394 1.00 0.00 H new ATOM 265 N LEU A 16 -7.214 12.368 -9.713 1.00 0.00 N ATOM 266 CA LEU A 16 -6.593 11.209 -8.989 1.00 0.00 C ATOM 267 C LEU A 16 -7.309 9.894 -9.334 1.00 0.00 C ATOM 268 O LEU A 16 -8.372 9.608 -8.821 1.00 0.00 O ATOM 269 CB LEU A 16 -6.774 11.542 -7.504 1.00 0.00 C ATOM 270 CG LEU A 16 -6.566 10.283 -6.652 1.00 0.00 C ATOM 271 CD1 LEU A 16 -5.856 10.659 -5.350 1.00 0.00 C ATOM 272 CD2 LEU A 16 -7.924 9.663 -6.316 1.00 0.00 C ATOM 0 H LEU A 16 -8.212 12.501 -9.548 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.547 11.069 -9.264 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -6.063 12.313 -7.207 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -7.772 11.946 -7.333 1.00 0.00 H new ATOM 0 HG LEU A 16 -5.961 9.568 -7.210 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.708 9.765 -4.745 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -4.889 11.106 -5.579 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -6.465 11.375 -4.797 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -7.776 8.769 -5.711 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -8.525 10.382 -5.759 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -8.440 9.396 -7.238 1.00 0.00 H new ATOM 297 N GLN A 18 -6.889 6.763 -8.420 1.00 0.00 N ATOM 298 CA GLN A 18 -6.301 5.708 -7.550 1.00 0.00 C ATOM 299 C GLN A 18 -6.748 4.321 -8.011 1.00 0.00 C ATOM 300 O GLN A 18 -7.923 4.016 -8.055 1.00 0.00 O ATOM 301 CB GLN A 18 -6.830 6.006 -6.148 1.00 0.00 C ATOM 302 CG GLN A 18 -5.893 6.993 -5.448 1.00 0.00 C ATOM 303 CD GLN A 18 -6.212 7.028 -3.952 1.00 0.00 C ATOM 304 OE1 GLN A 18 -6.934 6.188 -3.454 1.00 0.00 O ATOM 305 NE2 GLN A 18 -5.701 7.972 -3.211 1.00 0.00 N ATOM 0 HA GLN A 18 -5.212 5.712 -7.583 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -7.835 6.423 -6.208 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -6.901 5.084 -5.571 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -4.855 6.697 -5.602 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -6.008 7.988 -5.878 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -5.095 8.677 -3.630 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -5.908 8.005 -2.213 1.00 0.00 H new ATOM 314 N THR A 19 -5.810 3.477 -8.345 1.00 0.00 N ATOM 315 CA THR A 19 -6.157 2.100 -8.795 1.00 0.00 C ATOM 316 C THR A 19 -5.276 1.090 -8.059 1.00 0.00 C ATOM 317 O THR A 19 -4.229 0.700 -8.536 1.00 0.00 O ATOM 318 CB THR A 19 -5.863 2.084 -10.295 1.00 0.00 C ATOM 319 OG1 THR A 19 -6.847 2.849 -10.978 1.00 0.00 O ATOM 320 CG2 THR A 19 -5.890 0.643 -10.809 1.00 0.00 C ATOM 0 H THR A 19 -4.812 3.684 -8.325 1.00 0.00 H new ATOM 0 HA THR A 19 -7.195 1.837 -8.590 1.00 0.00 H new ATOM 0 HB THR A 19 -4.877 2.513 -10.475 1.00 0.00 H new ATOM 0 HG1 THR A 19 -7.560 2.256 -11.295 1.00 0.00 H new ATOM 0 HG21 THR A 19 -5.680 0.634 -11.879 1.00 0.00 H new ATOM 0 HG22 THR A 19 -5.135 0.056 -10.286 1.00 0.00 H new ATOM 0 HG23 THR A 19 -6.874 0.211 -10.629 1.00 0.00 H new ATOM 328 N PHE A 20 -5.685 0.676 -6.892 1.00 0.00 N ATOM 329 CA PHE A 20 -4.866 -0.295 -6.115 1.00 0.00 C ATOM 330 C PHE A 20 -5.257 -1.729 -6.478 1.00 0.00 C ATOM 331 O PHE A 20 -6.353 -1.989 -6.934 1.00 0.00 O ATOM 332 CB PHE A 20 -5.200 -0.006 -4.649 1.00 0.00 C ATOM 333 CG PHE A 20 -4.577 1.304 -4.229 1.00 0.00 C ATOM 334 CD1 PHE A 20 -4.950 2.495 -4.863 1.00 0.00 C ATOM 335 CD2 PHE A 20 -3.629 1.327 -3.199 1.00 0.00 C ATOM 336 CE1 PHE A 20 -4.374 3.708 -4.470 1.00 0.00 C ATOM 337 CE2 PHE A 20 -3.053 2.540 -2.806 1.00 0.00 C ATOM 338 CZ PHE A 20 -3.425 3.731 -3.440 1.00 0.00 C ATOM 0 H PHE A 20 -6.552 0.969 -6.442 1.00 0.00 H new ATOM 0 HA PHE A 20 -3.800 -0.195 -6.322 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -6.281 0.036 -4.515 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -4.831 -0.814 -4.017 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -5.683 2.478 -5.656 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -3.342 0.409 -2.708 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -4.661 4.626 -4.961 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -2.321 2.557 -2.013 1.00 0.00 H new ATOM 0 HZ PHE A 20 -2.981 4.667 -3.135 1.00 0.00 H new ATOM 348 N VAL A 21 -4.367 -2.661 -6.278 1.00 0.00 N ATOM 349 CA VAL A 21 -4.685 -4.079 -6.608 1.00 0.00 C ATOM 350 C VAL A 21 -3.914 -5.018 -5.677 1.00 0.00 C ATOM 351 O VAL A 21 -3.629 -6.149 -6.015 1.00 0.00 O ATOM 352 CB VAL A 21 -4.230 -4.262 -8.055 1.00 0.00 C ATOM 353 CG1 VAL A 21 -4.723 -5.612 -8.579 1.00 0.00 C ATOM 354 CG2 VAL A 21 -4.809 -3.139 -8.917 1.00 0.00 C ATOM 0 H VAL A 21 -3.433 -2.502 -5.900 1.00 0.00 H new ATOM 0 HA VAL A 21 -5.744 -4.307 -6.486 1.00 0.00 H new ATOM 0 HB VAL A 21 -3.141 -4.231 -8.100 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -4.398 -5.742 -9.611 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -4.311 -6.413 -7.965 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -5.812 -5.644 -8.534 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -4.485 -3.269 -9.950 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -5.898 -3.170 -8.872 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -4.458 -2.177 -8.545 1.00 0.00 H new ATOM 364 N TYR A 22 -3.573 -4.553 -4.506 1.00 0.00 N ATOM 365 CA TYR A 22 -2.820 -5.412 -3.550 1.00 0.00 C ATOM 366 C TYR A 22 -3.726 -6.523 -3.013 1.00 0.00 C ATOM 367 O TYR A 22 -4.517 -6.313 -2.116 1.00 0.00 O ATOM 368 CB TYR A 22 -2.397 -4.468 -2.424 1.00 0.00 C ATOM 369 CG TYR A 22 -1.959 -5.274 -1.223 1.00 0.00 C ATOM 370 CD1 TYR A 22 -1.368 -6.530 -1.400 1.00 0.00 C ATOM 371 CD2 TYR A 22 -2.142 -4.762 0.067 1.00 0.00 C ATOM 372 CE1 TYR A 22 -0.960 -7.277 -0.287 1.00 0.00 C ATOM 373 CE2 TYR A 22 -1.735 -5.508 1.180 1.00 0.00 C ATOM 374 CZ TYR A 22 -1.144 -6.765 1.003 1.00 0.00 C ATOM 375 OH TYR A 22 -0.742 -7.498 2.101 1.00 0.00 O ATOM 0 H TYR A 22 -3.784 -3.613 -4.170 1.00 0.00 H new ATOM 0 HA TYR A 22 -1.964 -5.901 -4.015 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -1.583 -3.827 -2.761 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -3.226 -3.815 -2.153 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -1.226 -6.924 -2.396 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -2.597 -3.792 0.204 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -0.504 -8.246 -0.424 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -1.877 -5.114 2.175 1.00 0.00 H new ATOM 0 HH TYR A 22 -0.941 -6.997 2.919 1.00 0.00 H new ATOM 385 N GLY A 23 -3.615 -7.705 -3.554 1.00 0.00 N ATOM 386 CA GLY A 23 -4.468 -8.827 -3.073 1.00 0.00 C ATOM 387 C GLY A 23 -3.600 -9.844 -2.330 1.00 0.00 C ATOM 388 O GLY A 23 -2.971 -9.531 -1.339 1.00 0.00 O ATOM 0 H GLY A 23 -2.970 -7.942 -4.308 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -5.248 -8.448 -2.413 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.967 -9.305 -3.915 1.00 0.00 H new ATOM 454 N ARG B 4 1.262 -10.738 -6.568 1.00 0.00 N ATOM 455 CA ARG B 4 -0.200 -10.443 -6.614 1.00 0.00 C ATOM 456 C ARG B 4 -0.501 -9.086 -5.969 1.00 0.00 C ATOM 457 O ARG B 4 -1.274 -8.992 -5.035 1.00 0.00 O ATOM 458 CB ARG B 4 -0.856 -11.570 -5.815 1.00 0.00 C ATOM 459 CG ARG B 4 -2.058 -12.114 -6.590 1.00 0.00 C ATOM 460 CD ARG B 4 -2.059 -13.642 -6.523 1.00 0.00 C ATOM 461 NE ARG B 4 -2.799 -14.080 -7.739 1.00 0.00 N ATOM 462 CZ ARG B 4 -3.040 -15.348 -7.934 1.00 0.00 C ATOM 463 NH1 ARG B 4 -2.065 -16.214 -7.878 1.00 0.00 N ATOM 464 NH2 ARG B 4 -4.256 -15.750 -8.185 1.00 0.00 N ATOM 0 HA ARG B 4 -0.572 -10.391 -7.637 1.00 0.00 H new ATOM 0 HB2 ARG B 4 -0.136 -12.368 -5.633 1.00 0.00 H new ATOM 0 HB3 ARG B 4 -1.175 -11.201 -4.840 1.00 0.00 H new ATOM 0 HG2 ARG B 4 -2.984 -11.720 -6.170 1.00 0.00 H new ATOM 0 HG3 ARG B 4 -2.014 -11.785 -7.628 1.00 0.00 H new ATOM 0 HD2 ARG B 4 -1.043 -14.037 -6.515 1.00 0.00 H new ATOM 0 HD3 ARG B 4 -2.546 -13.997 -5.615 1.00 0.00 H new ATOM 0 HE ARG B 4 -3.117 -13.390 -8.419 1.00 0.00 H new ATOM 0 HH11 ARG B 4 -1.115 -15.900 -7.682 1.00 0.00 H new ATOM 0 HH12 ARG B 4 -2.254 -17.205 -8.030 1.00 0.00 H new ATOM 0 HH21 ARG B 4 -5.018 -15.073 -8.229 1.00 0.00 H new ATOM 0 HH22 ARG B 4 -4.444 -16.741 -8.337 1.00 0.00 H new ATOM 478 N ILE B 5 0.093 -8.033 -6.463 1.00 0.00 N ATOM 479 CA ILE B 5 -0.174 -6.688 -5.877 1.00 0.00 C ATOM 480 C ILE B 5 0.459 -5.599 -6.749 1.00 0.00 C ATOM 481 O ILE B 5 1.610 -5.683 -7.128 1.00 0.00 O ATOM 482 CB ILE B 5 0.462 -6.723 -4.486 1.00 0.00 C ATOM 483 CG1 ILE B 5 0.501 -5.303 -3.897 1.00 0.00 C ATOM 484 CG2 ILE B 5 1.879 -7.296 -4.576 1.00 0.00 C ATOM 485 CD1 ILE B 5 1.703 -4.523 -4.446 1.00 0.00 C ATOM 0 H ILE B 5 0.749 -8.046 -7.244 1.00 0.00 H new ATOM 0 HA ILE B 5 -1.239 -6.462 -5.821 1.00 0.00 H new ATOM 0 HB ILE B 5 -0.135 -7.361 -3.834 1.00 0.00 H new ATOM 0 HG12 ILE B 5 -0.422 -4.777 -4.140 1.00 0.00 H new ATOM 0 HG13 ILE B 5 0.561 -5.356 -2.810 1.00 0.00 H new ATOM 0 HG21 ILE B 5 2.326 -7.318 -3.582 1.00 0.00 H new ATOM 0 HG22 ILE B 5 1.837 -8.308 -4.978 1.00 0.00 H new ATOM 0 HG23 ILE B 5 2.484 -6.670 -5.232 1.00 0.00 H new ATOM 0 HD11 ILE B 5 1.713 -3.521 -4.017 1.00 0.00 H new ATOM 0 HD12 ILE B 5 2.625 -5.041 -4.180 1.00 0.00 H new ATOM 0 HD13 ILE B 5 1.626 -4.453 -5.531 1.00 0.00 H new ATOM 497 N ILE B 6 -0.291 -4.581 -7.074 1.00 0.00 N ATOM 498 CA ILE B 6 0.258 -3.486 -7.924 1.00 0.00 C ATOM 499 C ILE B 6 -0.531 -2.196 -7.687 1.00 0.00 C ATOM 500 O ILE B 6 -1.399 -2.134 -6.838 1.00 0.00 O ATOM 501 CB ILE B 6 0.078 -3.970 -9.363 1.00 0.00 C ATOM 502 CG1 ILE B 6 -1.412 -4.170 -9.651 1.00 0.00 C ATOM 503 CG2 ILE B 6 0.816 -5.295 -9.557 1.00 0.00 C ATOM 504 CD1 ILE B 6 -1.628 -4.321 -11.157 1.00 0.00 C ATOM 0 H ILE B 6 -1.262 -4.460 -6.787 1.00 0.00 H new ATOM 0 HA ILE B 6 1.302 -3.269 -7.699 1.00 0.00 H new ATOM 0 HB ILE B 6 0.486 -3.226 -10.047 1.00 0.00 H new ATOM 0 HG12 ILE B 6 -1.778 -5.055 -9.131 1.00 0.00 H new ATOM 0 HG13 ILE B 6 -1.983 -3.321 -9.275 1.00 0.00 H new ATOM 0 HG21 ILE B 6 0.686 -5.637 -10.584 1.00 0.00 H new ATOM 0 HG22 ILE B 6 1.877 -5.153 -9.354 1.00 0.00 H new ATOM 0 HG23 ILE B 6 0.412 -6.040 -8.872 1.00 0.00 H new ATOM 0 HD11 ILE B 6 -2.689 -4.463 -11.360 1.00 0.00 H new ATOM 0 HD12 ILE B 6 -1.278 -3.423 -11.667 1.00 0.00 H new ATOM 0 HD13 ILE B 6 -1.070 -5.184 -11.520 1.00 0.00 H new ATOM 516 N ARG B 7 -0.238 -1.164 -8.430 1.00 0.00 N ATOM 517 CA ARG B 7 -0.972 0.120 -8.244 1.00 0.00 C ATOM 518 C ARG B 7 -0.705 1.058 -9.423 1.00 0.00 C ATOM 519 O ARG B 7 0.246 0.891 -10.160 1.00 0.00 O ATOM 520 CB ARG B 7 -0.411 0.712 -6.952 1.00 0.00 C ATOM 521 CG ARG B 7 -1.453 1.628 -6.310 1.00 0.00 C ATOM 522 CD ARG B 7 -0.959 2.071 -4.931 1.00 0.00 C ATOM 523 NE ARG B 7 -1.144 0.879 -4.056 1.00 0.00 N ATOM 524 CZ ARG B 7 -0.423 0.742 -2.978 1.00 0.00 C ATOM 525 NH1 ARG B 7 -0.058 1.795 -2.298 1.00 0.00 N ATOM 526 NH2 ARG B 7 -0.065 -0.447 -2.579 1.00 0.00 N ATOM 0 H ARG B 7 0.477 -1.154 -9.157 1.00 0.00 H new ATOM 0 HA ARG B 7 -2.051 -0.025 -8.192 1.00 0.00 H new ATOM 0 HB2 ARG B 7 -0.141 -0.087 -6.262 1.00 0.00 H new ATOM 0 HB3 ARG B 7 0.500 1.273 -7.163 1.00 0.00 H new ATOM 0 HG2 ARG B 7 -1.628 2.498 -6.943 1.00 0.00 H new ATOM 0 HG3 ARG B 7 -2.405 1.105 -6.217 1.00 0.00 H new ATOM 0 HD2 ARG B 7 0.087 2.377 -4.966 1.00 0.00 H new ATOM 0 HD3 ARG B 7 -1.529 2.924 -4.562 1.00 0.00 H new ATOM 0 HE ARG B 7 -1.835 0.170 -4.300 1.00 0.00 H new ATOM 0 HH11 ARG B 7 -0.337 2.725 -2.610 1.00 0.00 H new ATOM 0 HH12 ARG B 7 0.506 1.687 -1.455 1.00 0.00 H new ATOM 0 HH21 ARG B 7 -0.349 -1.270 -3.110 1.00 0.00 H new ATOM 0 HH22 ARG B 7 0.499 -0.554 -1.736 1.00 0.00 H new ATOM 540 N TYR B 8 -1.535 2.047 -9.604 1.00 0.00 N ATOM 541 CA TYR B 8 -1.331 2.999 -10.733 1.00 0.00 C ATOM 542 C TYR B 8 -1.905 4.370 -10.372 1.00 0.00 C ATOM 543 O TYR B 8 -2.488 5.046 -11.195 1.00 0.00 O ATOM 544 CB TYR B 8 -2.096 2.389 -11.909 1.00 0.00 C ATOM 545 CG TYR B 8 -1.325 1.214 -12.461 1.00 0.00 C ATOM 546 CD1 TYR B 8 -1.476 -0.053 -11.887 1.00 0.00 C ATOM 547 CD2 TYR B 8 -0.458 1.393 -13.546 1.00 0.00 C ATOM 548 CE1 TYR B 8 -0.762 -1.143 -12.399 1.00 0.00 C ATOM 549 CE2 TYR B 8 0.255 0.303 -14.057 1.00 0.00 C ATOM 550 CZ TYR B 8 0.104 -0.965 -13.484 1.00 0.00 C ATOM 551 OH TYR B 8 0.808 -2.039 -13.989 1.00 0.00 O ATOM 0 H TYR B 8 -2.348 2.238 -9.018 1.00 0.00 H new ATOM 0 HA TYR B 8 -0.277 3.146 -10.967 1.00 0.00 H new ATOM 0 HB2 TYR B 8 -3.086 2.067 -11.584 1.00 0.00 H new ATOM 0 HB3 TYR B 8 -2.244 3.138 -12.687 1.00 0.00 H new ATOM 0 HD1 TYR B 8 -2.143 -0.190 -11.049 1.00 0.00 H new ATOM 0 HD2 TYR B 8 -0.340 2.371 -13.988 1.00 0.00 H new ATOM 0 HE1 TYR B 8 -0.879 -2.121 -11.957 1.00 0.00 H new ATOM 0 HE2 TYR B 8 0.923 0.440 -14.895 1.00 0.00 H new ATOM 0 HH TYR B 8 1.362 -1.743 -14.741 1.00 0.00 H new ATOM 561 N PHE B 9 -1.747 4.785 -9.144 1.00 0.00 N ATOM 562 CA PHE B 9 -2.290 6.112 -8.735 1.00 0.00 C ATOM 563 C PHE B 9 -1.198 7.185 -8.855 1.00 0.00 C ATOM 564 O PHE B 9 -0.165 7.104 -8.223 1.00 0.00 O ATOM 565 CB PHE B 9 -2.755 5.917 -7.280 1.00 0.00 C ATOM 566 CG PHE B 9 -1.665 6.298 -6.306 1.00 0.00 C ATOM 567 CD1 PHE B 9 -0.500 5.530 -6.220 1.00 0.00 C ATOM 568 CD2 PHE B 9 -1.823 7.426 -5.490 1.00 0.00 C ATOM 569 CE1 PHE B 9 0.509 5.887 -5.318 1.00 0.00 C ATOM 570 CE2 PHE B 9 -0.815 7.783 -4.588 1.00 0.00 C ATOM 571 CZ PHE B 9 0.351 7.014 -4.502 1.00 0.00 C ATOM 0 H PHE B 9 -1.267 4.265 -8.409 1.00 0.00 H new ATOM 0 HA PHE B 9 -3.113 6.450 -9.365 1.00 0.00 H new ATOM 0 HB2 PHE B 9 -3.642 6.523 -7.094 1.00 0.00 H new ATOM 0 HB3 PHE B 9 -3.041 4.877 -7.122 1.00 0.00 H new ATOM 0 HD1 PHE B 9 -0.379 4.661 -6.850 1.00 0.00 H new ATOM 0 HD2 PHE B 9 -2.723 8.020 -5.557 1.00 0.00 H new ATOM 0 HE1 PHE B 9 1.409 5.294 -5.251 1.00 0.00 H new ATOM 0 HE2 PHE B 9 -0.937 8.652 -3.958 1.00 0.00 H new ATOM 0 HZ PHE B 9 1.129 7.290 -3.806 1.00 0.00 H new ATOM 581 N TYR B 10 -1.415 8.182 -9.667 1.00 0.00 N ATOM 582 CA TYR B 10 -0.384 9.248 -9.828 1.00 0.00 C ATOM 583 C TYR B 10 -0.928 10.593 -9.341 1.00 0.00 C ATOM 584 O TYR B 10 -0.387 11.638 -9.645 1.00 0.00 O ATOM 585 CB TYR B 10 -0.097 9.297 -11.329 1.00 0.00 C ATOM 586 CG TYR B 10 1.396 9.290 -11.554 1.00 0.00 C ATOM 587 CD1 TYR B 10 2.203 10.251 -10.933 1.00 0.00 C ATOM 588 CD2 TYR B 10 1.975 8.322 -12.385 1.00 0.00 C ATOM 589 CE1 TYR B 10 3.587 10.243 -11.141 1.00 0.00 C ATOM 590 CE2 TYR B 10 3.359 8.315 -12.593 1.00 0.00 C ATOM 591 CZ TYR B 10 4.166 9.276 -11.971 1.00 0.00 C ATOM 592 OH TYR B 10 5.530 9.269 -12.177 1.00 0.00 O ATOM 0 H TYR B 10 -2.259 8.306 -10.226 1.00 0.00 H new ATOM 0 HA TYR B 10 0.515 9.043 -9.247 1.00 0.00 H new ATOM 0 HB2 TYR B 10 -0.555 8.442 -11.826 1.00 0.00 H new ATOM 0 HB3 TYR B 10 -0.538 10.193 -11.766 1.00 0.00 H new ATOM 0 HD1 TYR B 10 1.757 10.999 -10.293 1.00 0.00 H new ATOM 0 HD2 TYR B 10 1.353 7.581 -12.865 1.00 0.00 H new ATOM 0 HE1 TYR B 10 4.209 10.984 -10.661 1.00 0.00 H new ATOM 0 HE2 TYR B 10 3.805 7.568 -13.233 1.00 0.00 H new ATOM 0 HH TYR B 10 5.766 8.532 -12.778 1.00 0.00 H new ATOM 602 N ASN B 11 -1.991 10.578 -8.586 1.00 0.00 N ATOM 603 CA ASN B 11 -2.562 11.858 -8.080 1.00 0.00 C ATOM 604 C ASN B 11 -1.465 12.703 -7.427 1.00 0.00 C ATOM 605 O ASN B 11 -1.039 12.433 -6.322 1.00 0.00 O ATOM 606 CB ASN B 11 -3.606 11.442 -7.046 1.00 0.00 C ATOM 607 CG ASN B 11 -3.982 12.648 -6.185 1.00 0.00 C ATOM 608 OD1 ASN B 11 -3.990 12.564 -4.972 1.00 0.00 O ATOM 609 ND2 ASN B 11 -4.297 13.776 -6.762 1.00 0.00 N ATOM 0 H ASN B 11 -2.489 9.736 -8.298 1.00 0.00 H new ATOM 0 HA ASN B 11 -2.996 12.462 -8.877 1.00 0.00 H new ATOM 0 HB2 ASN B 11 -4.491 11.049 -7.546 1.00 0.00 H new ATOM 0 HB3 ASN B 11 -3.213 10.642 -6.418 1.00 0.00 H new ATOM 0 HD21 ASN B 11 -4.549 14.586 -6.195 1.00 0.00 H new ATOM 0 HD22 ASN B 11 -4.291 13.848 -7.779 1.00 0.00 H new ATOM 711 N GLN B 18 2.134 7.647 -7.697 1.00 0.00 N ATOM 712 CA GLN B 18 3.130 6.772 -8.382 1.00 0.00 C ATOM 713 C GLN B 18 2.480 5.446 -8.793 1.00 0.00 C ATOM 714 O GLN B 18 1.276 5.285 -8.733 1.00 0.00 O ATOM 715 CB GLN B 18 4.228 6.530 -7.346 1.00 0.00 C ATOM 716 CG GLN B 18 5.553 7.096 -7.862 1.00 0.00 C ATOM 717 CD GLN B 18 6.368 7.639 -6.688 1.00 0.00 C ATOM 718 OE1 GLN B 18 5.900 8.476 -5.943 1.00 0.00 O ATOM 719 NE2 GLN B 18 7.580 7.196 -6.491 1.00 0.00 N ATOM 0 HA GLN B 18 3.521 7.229 -9.291 1.00 0.00 H new ATOM 0 HB2 GLN B 18 3.962 7.004 -6.401 1.00 0.00 H new ATOM 0 HB3 GLN B 18 4.328 5.462 -7.150 1.00 0.00 H new ATOM 0 HG2 GLN B 18 6.115 6.319 -8.380 1.00 0.00 H new ATOM 0 HG3 GLN B 18 5.365 7.889 -8.585 1.00 0.00 H new ATOM 0 HE21 GLN B 18 7.974 6.493 -7.116 1.00 0.00 H new ATOM 0 HE22 GLN B 18 8.133 7.553 -5.712 1.00 0.00 H new ATOM 728 N THR B 19 3.274 4.497 -9.208 1.00 0.00 N ATOM 729 CA THR B 19 2.714 3.178 -9.622 1.00 0.00 C ATOM 730 C THR B 19 3.453 2.049 -8.901 1.00 0.00 C ATOM 731 O THR B 19 4.607 2.181 -8.541 1.00 0.00 O ATOM 732 CB THR B 19 2.953 3.101 -11.131 1.00 0.00 C ATOM 733 OG1 THR B 19 2.112 4.037 -11.790 1.00 0.00 O ATOM 734 CG2 THR B 19 2.638 1.690 -11.629 1.00 0.00 C ATOM 0 H THR B 19 4.288 4.578 -9.279 1.00 0.00 H new ATOM 0 HA THR B 19 1.657 3.078 -9.375 1.00 0.00 H new ATOM 0 HB THR B 19 3.996 3.334 -11.346 1.00 0.00 H new ATOM 0 HG1 THR B 19 2.265 3.990 -12.757 1.00 0.00 H new ATOM 0 HG21 THR B 19 2.809 1.637 -12.704 1.00 0.00 H new ATOM 0 HG22 THR B 19 3.284 0.973 -11.123 1.00 0.00 H new ATOM 0 HG23 THR B 19 1.596 1.453 -11.415 1.00 0.00 H new ATOM 742 N PHE B 20 2.801 0.940 -8.682 1.00 0.00 N ATOM 743 CA PHE B 20 3.473 -0.190 -7.978 1.00 0.00 C ATOM 744 C PHE B 20 3.683 -1.366 -8.935 1.00 0.00 C ATOM 745 O PHE B 20 2.758 -1.841 -9.566 1.00 0.00 O ATOM 746 CB PHE B 20 2.515 -0.582 -6.853 1.00 0.00 C ATOM 747 CG PHE B 20 2.637 0.404 -5.716 1.00 0.00 C ATOM 748 CD1 PHE B 20 2.435 1.771 -5.946 1.00 0.00 C ATOM 749 CD2 PHE B 20 2.955 -0.049 -4.431 1.00 0.00 C ATOM 750 CE1 PHE B 20 2.552 2.682 -4.889 1.00 0.00 C ATOM 751 CE2 PHE B 20 3.071 0.862 -3.374 1.00 0.00 C ATOM 752 CZ PHE B 20 2.871 2.228 -3.604 1.00 0.00 C ATOM 0 H PHE B 20 1.835 0.767 -8.959 1.00 0.00 H new ATOM 0 HA PHE B 20 4.456 0.089 -7.600 1.00 0.00 H new ATOM 0 HB2 PHE B 20 1.490 -0.599 -7.224 1.00 0.00 H new ATOM 0 HB3 PHE B 20 2.744 -1.588 -6.501 1.00 0.00 H new ATOM 0 HD1 PHE B 20 2.189 2.122 -6.937 1.00 0.00 H new ATOM 0 HD2 PHE B 20 3.111 -1.103 -4.254 1.00 0.00 H new ATOM 0 HE1 PHE B 20 2.396 3.736 -5.065 1.00 0.00 H new ATOM 0 HE2 PHE B 20 3.315 0.511 -2.382 1.00 0.00 H new ATOM 0 HZ PHE B 20 2.963 2.932 -2.790 1.00 0.00 H new ATOM 762 N VAL B 21 4.892 -1.843 -9.043 1.00 0.00 N ATOM 763 CA VAL B 21 5.166 -2.993 -9.952 1.00 0.00 C ATOM 764 C VAL B 21 5.950 -4.073 -9.203 1.00 0.00 C ATOM 765 O VAL B 21 7.158 -4.155 -9.300 1.00 0.00 O ATOM 766 CB VAL B 21 6.004 -2.410 -11.090 1.00 0.00 C ATOM 767 CG1 VAL B 21 6.496 -3.542 -11.994 1.00 0.00 C ATOM 768 CG2 VAL B 21 5.149 -1.441 -11.907 1.00 0.00 C ATOM 0 H VAL B 21 5.704 -1.486 -8.540 1.00 0.00 H new ATOM 0 HA VAL B 21 4.252 -3.459 -10.322 1.00 0.00 H new ATOM 0 HB VAL B 21 6.860 -1.879 -10.675 1.00 0.00 H new ATOM 0 HG11 VAL B 21 7.093 -3.126 -12.805 1.00 0.00 H new ATOM 0 HG12 VAL B 21 7.105 -4.234 -11.412 1.00 0.00 H new ATOM 0 HG13 VAL B 21 5.640 -4.074 -12.409 1.00 0.00 H new ATOM 0 HG21 VAL B 21 5.746 -1.025 -12.719 1.00 0.00 H new ATOM 0 HG22 VAL B 21 4.293 -1.972 -12.322 1.00 0.00 H new ATOM 0 HG23 VAL B 21 4.798 -0.634 -11.264 1.00 0.00 H new