USER MOD reduce.3.24.130724 H: found=0, std=0, add=279, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 280 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 9 LYS NZ :NH3+ 164:sc= -0.0013 (180deg=-0.235) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 THR OG1 : rot -130:sc= -0.554 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -10.9! C(o=-11!,f=-10!) USER MOD Single : A 32 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0815) USER MOD ----------------------------------------------------------------- ATOM 90 N VAL A 7 2.589 -7.309 -3.967 1.00 0.00 N ATOM 91 CA VAL A 7 2.016 -6.072 -3.360 1.00 0.00 C ATOM 92 C VAL A 7 2.824 -5.645 -2.145 1.00 0.00 C ATOM 93 O VAL A 7 3.466 -4.618 -2.153 1.00 0.00 O ATOM 94 CB VAL A 7 0.585 -6.392 -2.911 1.00 0.00 C ATOM 95 CG1 VAL A 7 -0.030 -5.159 -2.255 1.00 0.00 C ATOM 96 CG2 VAL A 7 -0.243 -6.784 -4.133 1.00 0.00 C ATOM 0 HA VAL A 7 2.035 -5.264 -4.091 1.00 0.00 H new ATOM 0 HB VAL A 7 0.598 -7.213 -2.194 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -1.047 -5.386 -1.936 1.00 0.00 H new ATOM 0 HG12 VAL A 7 0.567 -4.872 -1.389 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.049 -4.337 -2.971 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -1.263 -7.013 -3.823 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -0.257 -5.957 -4.843 1.00 0.00 H new ATOM 0 HG23 VAL A 7 0.199 -7.661 -4.606 1.00 0.00 H new ATOM 106 N ARG A 8 2.780 -6.444 -1.117 1.00 0.00 N ATOM 107 CA ARG A 8 3.546 -6.090 0.100 1.00 0.00 C ATOM 108 C ARG A 8 5.027 -5.944 -0.226 1.00 0.00 C ATOM 109 O ARG A 8 5.700 -5.083 0.304 1.00 0.00 O ATOM 110 CB ARG A 8 3.377 -7.209 1.133 1.00 0.00 C ATOM 111 CG ARG A 8 3.908 -6.719 2.482 1.00 0.00 C ATOM 112 CD ARG A 8 3.930 -7.888 3.467 1.00 0.00 C ATOM 113 NE ARG A 8 2.530 -8.258 3.811 1.00 0.00 N ATOM 114 CZ ARG A 8 2.312 -9.104 4.777 1.00 0.00 C ATOM 115 NH1 ARG A 8 2.473 -10.379 4.551 1.00 0.00 N ATOM 116 NH2 ARG A 8 1.942 -8.649 5.944 1.00 0.00 N ATOM 0 H ARG A 8 2.253 -7.316 -1.070 1.00 0.00 H new ATOM 0 HA ARG A 8 3.173 -5.144 0.492 1.00 0.00 H new ATOM 0 HB2 ARG A 8 2.327 -7.487 1.219 1.00 0.00 H new ATOM 0 HB3 ARG A 8 3.918 -8.100 0.816 1.00 0.00 H new ATOM 0 HG2 ARG A 8 4.911 -6.308 2.364 1.00 0.00 H new ATOM 0 HG3 ARG A 8 3.277 -5.917 2.865 1.00 0.00 H new ATOM 0 HD2 ARG A 8 4.448 -8.741 3.028 1.00 0.00 H new ATOM 0 HD3 ARG A 8 4.478 -7.611 4.367 1.00 0.00 H new ATOM 0 HE ARG A 8 1.749 -7.853 3.295 1.00 0.00 H new ATOM 0 HH11 ARG A 8 2.766 -10.700 3.628 1.00 0.00 H new ATOM 0 HH12 ARG A 8 2.306 -11.054 5.297 1.00 0.00 H new ATOM 0 HH21 ARG A 8 1.828 -7.646 6.087 1.00 0.00 H new ATOM 0 HH22 ARG A 8 1.767 -9.297 6.712 1.00 0.00 H new ATOM 130 N LYS A 9 5.510 -6.793 -1.093 1.00 0.00 N ATOM 131 CA LYS A 9 6.945 -6.715 -1.458 1.00 0.00 C ATOM 132 C LYS A 9 7.295 -5.314 -1.917 1.00 0.00 C ATOM 133 O LYS A 9 8.308 -4.768 -1.533 1.00 0.00 O ATOM 134 CB LYS A 9 7.199 -7.711 -2.606 1.00 0.00 C ATOM 135 CG LYS A 9 7.168 -9.167 -2.046 1.00 0.00 C ATOM 136 CD LYS A 9 6.604 -10.119 -3.111 1.00 0.00 C ATOM 137 CE LYS A 9 6.591 -11.544 -2.555 1.00 0.00 C ATOM 138 NZ LYS A 9 5.579 -11.670 -1.471 1.00 0.00 N ATOM 0 H LYS A 9 4.976 -7.528 -1.557 1.00 0.00 H new ATOM 0 HA LYS A 9 7.562 -6.958 -0.593 1.00 0.00 H new ATOM 0 HB2 LYS A 9 6.441 -7.591 -3.380 1.00 0.00 H new ATOM 0 HB3 LYS A 9 8.164 -7.509 -3.071 1.00 0.00 H new ATOM 0 HG2 LYS A 9 8.173 -9.479 -1.761 1.00 0.00 H new ATOM 0 HG3 LYS A 9 6.554 -9.208 -1.146 1.00 0.00 H new ATOM 0 HD2 LYS A 9 5.595 -9.815 -3.390 1.00 0.00 H new ATOM 0 HD3 LYS A 9 7.212 -10.074 -4.015 1.00 0.00 H new ATOM 0 HE2 LYS A 9 6.367 -12.251 -3.354 1.00 0.00 H new ATOM 0 HE3 LYS A 9 7.578 -11.800 -2.171 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 5.387 -12.676 -1.291 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 5.943 -11.226 -0.603 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 4.700 -11.196 -1.760 1.00 0.00 H new ATOM 152 N TYR A 10 6.462 -4.752 -2.739 1.00 0.00 N ATOM 153 CA TYR A 10 6.742 -3.393 -3.217 1.00 0.00 C ATOM 154 C TYR A 10 6.865 -2.453 -2.021 1.00 0.00 C ATOM 155 O TYR A 10 7.795 -1.678 -1.920 1.00 0.00 O ATOM 156 CB TYR A 10 5.567 -2.959 -4.121 1.00 0.00 C ATOM 157 CG TYR A 10 5.517 -1.436 -4.215 1.00 0.00 C ATOM 158 CD1 TYR A 10 4.818 -0.717 -3.282 1.00 0.00 C ATOM 159 CD2 TYR A 10 6.189 -0.774 -5.212 1.00 0.00 C ATOM 160 CE1 TYR A 10 4.785 0.653 -3.336 1.00 0.00 C ATOM 161 CE2 TYR A 10 6.160 0.602 -5.275 1.00 0.00 C ATOM 162 CZ TYR A 10 5.454 1.330 -4.335 1.00 0.00 C ATOM 163 OH TYR A 10 5.423 2.708 -4.393 1.00 0.00 O ATOM 0 H TYR A 10 5.606 -5.178 -3.095 1.00 0.00 H new ATOM 0 HA TYR A 10 7.675 -3.362 -3.779 1.00 0.00 H new ATOM 0 HB2 TYR A 10 5.684 -3.390 -5.116 1.00 0.00 H new ATOM 0 HB3 TYR A 10 4.628 -3.338 -3.718 1.00 0.00 H new ATOM 0 HD1 TYR A 10 4.288 -1.234 -2.496 1.00 0.00 H new ATOM 0 HD2 TYR A 10 6.743 -1.334 -5.951 1.00 0.00 H new ATOM 0 HE1 TYR A 10 4.232 1.206 -2.591 1.00 0.00 H new ATOM 0 HE2 TYR A 10 6.692 1.115 -6.063 1.00 0.00 H new ATOM 0 HH TYR A 10 5.949 3.015 -5.160 1.00 0.00 H new ATOM 173 N ALA A 11 5.916 -2.544 -1.148 1.00 0.00 N ATOM 174 CA ALA A 11 5.935 -1.682 0.049 1.00 0.00 C ATOM 175 C ALA A 11 7.277 -1.768 0.736 1.00 0.00 C ATOM 176 O ALA A 11 7.847 -0.769 1.128 1.00 0.00 O ATOM 177 CB ALA A 11 4.853 -2.177 1.018 1.00 0.00 C ATOM 0 H ALA A 11 5.123 -3.182 -1.213 1.00 0.00 H new ATOM 0 HA ALA A 11 5.752 -0.649 -0.246 1.00 0.00 H new ATOM 0 HB1 ALA A 11 4.851 -1.552 1.911 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.878 -2.122 0.534 1.00 0.00 H new ATOM 0 HB3 ALA A 11 5.061 -3.210 1.299 1.00 0.00 H new ATOM 183 N ARG A 12 7.756 -2.961 0.877 1.00 0.00 N ATOM 184 CA ARG A 12 9.063 -3.145 1.540 1.00 0.00 C ATOM 185 C ARG A 12 10.155 -2.417 0.772 1.00 0.00 C ATOM 186 O ARG A 12 10.977 -1.734 1.350 1.00 0.00 O ATOM 187 CB ARG A 12 9.388 -4.649 1.572 1.00 0.00 C ATOM 188 CG ARG A 12 8.547 -5.321 2.660 1.00 0.00 C ATOM 189 CD ARG A 12 8.701 -6.838 2.548 1.00 0.00 C ATOM 190 NE ARG A 12 10.148 -7.177 2.477 1.00 0.00 N ATOM 191 CZ ARG A 12 10.510 -8.351 2.039 1.00 0.00 C ATOM 192 NH1 ARG A 12 10.135 -8.723 0.843 1.00 0.00 N ATOM 193 NH2 ARG A 12 11.233 -9.118 2.808 1.00 0.00 N ATOM 0 H ARG A 12 7.300 -3.817 0.562 1.00 0.00 H new ATOM 0 HA ARG A 12 9.015 -2.740 2.551 1.00 0.00 H new ATOM 0 HB2 ARG A 12 9.177 -5.100 0.602 1.00 0.00 H new ATOM 0 HB3 ARG A 12 10.449 -4.800 1.770 1.00 0.00 H new ATOM 0 HG2 ARG A 12 8.867 -4.983 3.645 1.00 0.00 H new ATOM 0 HG3 ARG A 12 7.499 -5.041 2.552 1.00 0.00 H new ATOM 0 HD2 ARG A 12 8.242 -7.327 3.407 1.00 0.00 H new ATOM 0 HD3 ARG A 12 8.185 -7.204 1.660 1.00 0.00 H new ATOM 0 HE ARG A 12 10.851 -6.497 2.768 1.00 0.00 H new ATOM 0 HH11 ARG A 12 9.569 -8.099 0.269 1.00 0.00 H new ATOM 0 HH12 ARG A 12 10.409 -9.638 0.484 1.00 0.00 H new ATOM 0 HH21 ARG A 12 11.507 -8.797 3.737 1.00 0.00 H new ATOM 0 HH22 ARG A 12 11.524 -10.039 2.481 1.00 0.00 H new ATOM 207 N GLU A 13 10.148 -2.580 -0.521 1.00 0.00 N ATOM 208 CA GLU A 13 11.180 -1.904 -1.342 1.00 0.00 C ATOM 209 C GLU A 13 11.170 -0.399 -1.093 1.00 0.00 C ATOM 210 O GLU A 13 12.186 0.258 -1.209 1.00 0.00 O ATOM 211 CB GLU A 13 10.873 -2.164 -2.827 1.00 0.00 C ATOM 212 CG GLU A 13 11.113 -3.642 -3.139 1.00 0.00 C ATOM 213 CD GLU A 13 10.820 -3.901 -4.619 1.00 0.00 C ATOM 214 OE1 GLU A 13 11.646 -3.489 -5.414 1.00 0.00 O ATOM 215 OE2 GLU A 13 9.784 -4.496 -4.867 1.00 0.00 O ATOM 0 H GLU A 13 9.477 -3.148 -1.038 1.00 0.00 H new ATOM 0 HA GLU A 13 12.160 -2.297 -1.073 1.00 0.00 H new ATOM 0 HB2 GLU A 13 9.840 -1.896 -3.049 1.00 0.00 H new ATOM 0 HB3 GLU A 13 11.507 -1.540 -3.456 1.00 0.00 H new ATOM 0 HG2 GLU A 13 12.144 -3.912 -2.908 1.00 0.00 H new ATOM 0 HG3 GLU A 13 10.473 -4.266 -2.515 1.00 0.00 H new ATOM 222 N LYS A 14 10.008 0.126 -0.752 1.00 0.00 N ATOM 223 CA LYS A 14 9.896 1.600 -0.485 1.00 0.00 C ATOM 224 C LYS A 14 9.699 1.866 1.001 1.00 0.00 C ATOM 225 O LYS A 14 9.677 3.002 1.431 1.00 0.00 O ATOM 226 CB LYS A 14 8.667 2.137 -1.244 1.00 0.00 C ATOM 227 CG LYS A 14 8.860 1.922 -2.758 1.00 0.00 C ATOM 228 CD LYS A 14 9.835 2.974 -3.322 1.00 0.00 C ATOM 229 CE LYS A 14 9.721 3.000 -4.847 1.00 0.00 C ATOM 230 NZ LYS A 14 10.691 3.972 -5.423 1.00 0.00 N ATOM 0 H LYS A 14 9.140 -0.400 -0.648 1.00 0.00 H new ATOM 0 HA LYS A 14 10.811 2.092 -0.813 1.00 0.00 H new ATOM 0 HB2 LYS A 14 7.766 1.625 -0.906 1.00 0.00 H new ATOM 0 HB3 LYS A 14 8.530 3.197 -1.031 1.00 0.00 H new ATOM 0 HG2 LYS A 14 9.246 0.920 -2.945 1.00 0.00 H new ATOM 0 HG3 LYS A 14 7.900 1.994 -3.269 1.00 0.00 H new ATOM 0 HD2 LYS A 14 9.605 3.957 -2.912 1.00 0.00 H new ATOM 0 HD3 LYS A 14 10.857 2.736 -3.026 1.00 0.00 H new ATOM 0 HE2 LYS A 14 9.911 2.005 -5.249 1.00 0.00 H new ATOM 0 HE3 LYS A 14 8.707 3.273 -5.138 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 10.602 3.979 -6.459 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 10.491 4.923 -5.052 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 11.658 3.694 -5.160 1.00 0.00 H new ATOM 244 N GLY A 15 9.553 0.818 1.759 1.00 0.00 N ATOM 245 CA GLY A 15 9.357 0.995 3.226 1.00 0.00 C ATOM 246 C GLY A 15 8.070 1.776 3.507 1.00 0.00 C ATOM 247 O GLY A 15 8.101 2.968 3.741 1.00 0.00 O ATOM 0 H GLY A 15 9.560 -0.148 1.431 1.00 0.00 H new ATOM 0 HA2 GLY A 15 9.311 0.021 3.712 1.00 0.00 H new ATOM 0 HA3 GLY A 15 10.210 1.524 3.651 1.00 0.00 H new ATOM 251 N VAL A 16 6.957 1.083 3.475 1.00 0.00 N ATOM 252 CA VAL A 16 5.650 1.752 3.737 1.00 0.00 C ATOM 253 C VAL A 16 4.687 0.778 4.419 1.00 0.00 C ATOM 254 O VAL A 16 4.491 -0.329 3.958 1.00 0.00 O ATOM 255 CB VAL A 16 5.058 2.197 2.372 1.00 0.00 C ATOM 256 CG1 VAL A 16 3.559 2.520 2.523 1.00 0.00 C ATOM 257 CG2 VAL A 16 5.783 3.460 1.896 1.00 0.00 C ATOM 0 H VAL A 16 6.900 0.084 3.279 1.00 0.00 H new ATOM 0 HA VAL A 16 5.794 2.611 4.392 1.00 0.00 H new ATOM 0 HB VAL A 16 5.186 1.389 1.652 1.00 0.00 H new ATOM 0 HG11 VAL A 16 3.155 2.831 1.560 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.029 1.633 2.870 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.431 3.325 3.247 1.00 0.00 H new ATOM 0 HG21 VAL A 16 5.371 3.777 0.938 1.00 0.00 H new ATOM 0 HG22 VAL A 16 5.648 4.255 2.629 1.00 0.00 H new ATOM 0 HG23 VAL A 16 6.846 3.248 1.782 1.00 0.00 H new ATOM 267 N ASP A 17 4.105 1.215 5.502 1.00 0.00 N ATOM 268 CA ASP A 17 3.157 0.332 6.224 1.00 0.00 C ATOM 269 C ASP A 17 1.870 0.158 5.423 1.00 0.00 C ATOM 270 O ASP A 17 0.982 0.983 5.482 1.00 0.00 O ATOM 271 CB ASP A 17 2.823 0.984 7.568 1.00 0.00 C ATOM 272 CG ASP A 17 2.002 0.010 8.415 1.00 0.00 C ATOM 273 OD1 ASP A 17 1.256 -0.740 7.809 1.00 0.00 O ATOM 274 OD2 ASP A 17 2.170 0.067 9.622 1.00 0.00 O ATOM 0 H ASP A 17 4.246 2.138 5.913 1.00 0.00 H new ATOM 0 HA ASP A 17 3.613 -0.647 6.368 1.00 0.00 H new ATOM 0 HB2 ASP A 17 3.740 1.255 8.091 1.00 0.00 H new ATOM 0 HB3 ASP A 17 2.263 1.906 7.409 1.00 0.00 H new ATOM 279 N ILE A 18 1.802 -0.920 4.694 1.00 0.00 N ATOM 280 CA ILE A 18 0.591 -1.195 3.872 1.00 0.00 C ATOM 281 C ILE A 18 -0.693 -0.840 4.612 1.00 0.00 C ATOM 282 O ILE A 18 -1.615 -0.286 4.047 1.00 0.00 O ATOM 283 CB ILE A 18 0.588 -2.696 3.544 1.00 0.00 C ATOM 284 CG1 ILE A 18 -0.405 -2.984 2.423 1.00 0.00 C ATOM 285 CG2 ILE A 18 0.178 -3.513 4.796 1.00 0.00 C ATOM 286 CD1 ILE A 18 -0.283 -4.453 1.993 1.00 0.00 C ATOM 0 H ILE A 18 2.536 -1.626 4.632 1.00 0.00 H new ATOM 0 HA ILE A 18 0.625 -0.583 2.971 1.00 0.00 H new ATOM 0 HB ILE A 18 1.592 -2.983 3.230 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -1.420 -2.776 2.760 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -0.211 -2.329 1.574 1.00 0.00 H new ATOM 0 HG21 ILE A 18 0.179 -4.576 4.553 1.00 0.00 H new ATOM 0 HG22 ILE A 18 0.887 -3.324 5.602 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -0.821 -3.214 5.114 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -0.993 -4.658 1.192 1.00 0.00 H new ATOM 0 HD12 ILE A 18 0.730 -4.645 1.638 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -0.499 -5.100 2.843 1.00 0.00 H new ATOM 298 N ARG A 19 -0.721 -1.175 5.853 1.00 0.00 N ATOM 299 CA ARG A 19 -1.929 -0.875 6.671 1.00 0.00 C ATOM 300 C ARG A 19 -2.304 0.616 6.632 1.00 0.00 C ATOM 301 O ARG A 19 -3.381 0.973 6.203 1.00 0.00 O ATOM 302 CB ARG A 19 -1.634 -1.276 8.137 1.00 0.00 C ATOM 303 CG ARG A 19 -2.966 -1.471 8.903 1.00 0.00 C ATOM 304 CD ARG A 19 -3.469 -2.914 8.718 1.00 0.00 C ATOM 305 NE ARG A 19 -4.892 -2.995 9.150 1.00 0.00 N ATOM 306 CZ ARG A 19 -5.507 -4.147 9.118 1.00 0.00 C ATOM 307 NH1 ARG A 19 -5.216 -5.045 10.022 1.00 0.00 N ATOM 308 NH2 ARG A 19 -6.393 -4.364 8.187 1.00 0.00 N ATOM 0 H ARG A 19 0.036 -1.645 6.349 1.00 0.00 H new ATOM 0 HA ARG A 19 -2.767 -1.438 6.259 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -1.051 -2.197 8.162 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -1.034 -0.505 8.621 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -2.821 -1.260 9.962 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -3.713 -0.766 8.537 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -3.376 -3.213 7.674 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -2.859 -3.602 9.303 1.00 0.00 H new ATOM 0 HE ARG A 19 -5.382 -2.159 9.468 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -4.518 -4.841 10.738 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -5.687 -5.950 10.012 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -6.597 -3.640 7.498 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -6.883 -5.258 8.147 1.00 0.00 H new ATOM 322 N LEU A 20 -1.406 1.451 7.079 1.00 0.00 N ATOM 323 CA LEU A 20 -1.693 2.912 7.077 1.00 0.00 C ATOM 324 C LEU A 20 -2.214 3.387 5.731 1.00 0.00 C ATOM 325 O LEU A 20 -2.831 4.429 5.641 1.00 0.00 O ATOM 326 CB LEU A 20 -0.391 3.674 7.374 1.00 0.00 C ATOM 327 CG LEU A 20 0.169 3.250 8.744 1.00 0.00 C ATOM 328 CD1 LEU A 20 1.487 4.018 9.002 1.00 0.00 C ATOM 329 CD2 LEU A 20 -0.854 3.587 9.855 1.00 0.00 C ATOM 0 H LEU A 20 -0.491 1.186 7.444 1.00 0.00 H new ATOM 0 HA LEU A 20 -2.455 3.101 7.833 1.00 0.00 H new ATOM 0 HB2 LEU A 20 0.343 3.473 6.594 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.579 4.748 7.366 1.00 0.00 H new ATOM 0 HG LEU A 20 0.357 2.176 8.750 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.894 3.727 9.970 1.00 0.00 H new ATOM 0 HD12 LEU A 20 2.207 3.779 8.219 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.290 5.090 8.999 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -0.453 3.285 10.823 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -1.045 4.660 9.860 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.786 3.054 9.666 1.00 0.00 H new ATOM 341 N VAL A 21 -1.960 2.631 4.708 1.00 0.00 N ATOM 342 CA VAL A 21 -2.445 3.054 3.371 1.00 0.00 C ATOM 343 C VAL A 21 -3.965 2.995 3.270 1.00 0.00 C ATOM 344 O VAL A 21 -4.593 2.078 3.757 1.00 0.00 O ATOM 345 CB VAL A 21 -1.853 2.128 2.308 1.00 0.00 C ATOM 346 CG1 VAL A 21 -2.063 2.767 0.939 1.00 0.00 C ATOM 347 CG2 VAL A 21 -0.354 1.963 2.555 1.00 0.00 C ATOM 0 H VAL A 21 -1.445 1.751 4.736 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.131 4.086 3.216 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.338 1.153 2.351 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.646 2.120 0.167 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.130 2.904 0.761 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.563 3.735 0.909 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.069 1.303 1.798 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.133 2.937 2.501 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.193 1.532 3.543 1.00 0.00 H new ATOM 357 N GLN A 22 -4.522 3.997 2.625 1.00 0.00 N ATOM 358 CA GLN A 22 -5.995 4.058 2.455 1.00 0.00 C ATOM 359 C GLN A 22 -6.340 4.618 1.073 1.00 0.00 C ATOM 360 O GLN A 22 -7.096 5.561 0.948 1.00 0.00 O ATOM 361 CB GLN A 22 -6.536 5.008 3.527 1.00 0.00 C ATOM 362 CG GLN A 22 -8.053 4.829 3.651 1.00 0.00 C ATOM 363 CD GLN A 22 -8.637 5.999 4.448 1.00 0.00 C ATOM 364 OE1 GLN A 22 -8.977 7.030 3.900 1.00 0.00 O ATOM 365 NE2 GLN A 22 -8.768 5.880 5.740 1.00 0.00 N ATOM 0 H GLN A 22 -4.008 4.775 2.210 1.00 0.00 H new ATOM 0 HA GLN A 22 -6.431 3.063 2.548 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -6.056 4.804 4.484 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -6.301 6.040 3.266 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -8.508 4.785 2.661 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -8.280 3.886 4.148 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -8.484 5.017 6.204 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -9.154 6.650 6.286 1.00 0.00 H new ATOM 374 N GLY A 23 -5.769 4.028 0.056 1.00 0.00 N ATOM 375 CA GLY A 23 -6.048 4.510 -1.330 1.00 0.00 C ATOM 376 C GLY A 23 -7.478 4.172 -1.751 1.00 0.00 C ATOM 377 O GLY A 23 -8.407 4.894 -1.446 1.00 0.00 O ATOM 0 H GLY A 23 -5.126 3.239 0.123 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -5.895 5.588 -1.381 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.343 4.055 -2.026 1.00 0.00 H new ATOM 381 N THR A 24 -7.626 3.073 -2.449 1.00 0.00 N ATOM 382 CA THR A 24 -8.976 2.676 -2.898 1.00 0.00 C ATOM 383 C THR A 24 -9.730 1.995 -1.765 1.00 0.00 C ATOM 384 O THR A 24 -10.880 2.296 -1.510 1.00 0.00 O ATOM 385 CB THR A 24 -8.799 1.687 -4.058 1.00 0.00 C ATOM 386 OG1 THR A 24 -7.584 1.020 -3.793 1.00 0.00 O ATOM 387 CG2 THR A 24 -8.541 2.435 -5.376 1.00 0.00 C ATOM 0 H THR A 24 -6.870 2.444 -2.721 1.00 0.00 H new ATOM 0 HA THR A 24 -9.544 3.552 -3.210 1.00 0.00 H new ATOM 0 HB THR A 24 -9.681 1.052 -4.141 1.00 0.00 H new ATOM 0 HG1 THR A 24 -7.020 1.037 -4.594 1.00 0.00 H new ATOM 0 HG21 THR A 24 -8.418 1.715 -6.185 1.00 0.00 H new ATOM 0 HG22 THR A 24 -9.386 3.087 -5.596 1.00 0.00 H new ATOM 0 HG23 THR A 24 -7.635 3.034 -5.283 1.00 0.00 H new ATOM 395 N GLY A 25 -9.067 1.090 -1.108 1.00 0.00 N ATOM 396 CA GLY A 25 -9.713 0.373 0.012 1.00 0.00 C ATOM 397 C GLY A 25 -8.651 -0.278 0.892 1.00 0.00 C ATOM 398 O GLY A 25 -7.977 -1.197 0.475 1.00 0.00 O ATOM 0 H GLY A 25 -8.103 0.818 -1.301 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -10.312 1.067 0.602 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -10.393 -0.386 -0.375 1.00 0.00 H new ATOM 402 N LYS A 26 -8.514 0.217 2.088 1.00 0.00 N ATOM 403 CA LYS A 26 -7.505 -0.361 3.000 1.00 0.00 C ATOM 404 C LYS A 26 -7.727 -1.859 3.172 1.00 0.00 C ATOM 405 O LYS A 26 -8.411 -2.483 2.390 1.00 0.00 O ATOM 406 CB LYS A 26 -7.646 0.321 4.369 1.00 0.00 C ATOM 407 CG LYS A 26 -9.068 0.104 4.892 1.00 0.00 C ATOM 408 CD LYS A 26 -9.287 0.960 6.149 1.00 0.00 C ATOM 409 CE LYS A 26 -8.267 0.565 7.229 1.00 0.00 C ATOM 410 NZ LYS A 26 -8.764 0.959 8.576 1.00 0.00 N ATOM 0 H LYS A 26 -9.056 0.993 2.468 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.511 -0.201 2.582 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.920 -0.090 5.071 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -7.436 1.387 4.282 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -9.794 0.373 4.125 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -9.225 -0.949 5.124 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -9.181 2.017 5.904 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -10.301 0.820 6.524 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -8.092 -0.510 7.198 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -7.311 1.049 7.031 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -8.066 0.687 9.297 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -8.908 1.989 8.605 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -9.666 0.477 8.768 1.00 0.00 H new ATOM 424 N ASN A 27 -7.129 -2.408 4.186 1.00 0.00 N ATOM 425 CA ASN A 27 -7.282 -3.864 4.438 1.00 0.00 C ATOM 426 C ASN A 27 -6.986 -4.687 3.173 1.00 0.00 C ATOM 427 O ASN A 27 -6.347 -4.217 2.257 1.00 0.00 O ATOM 428 CB ASN A 27 -8.739 -4.128 4.951 1.00 0.00 C ATOM 429 CG ASN A 27 -9.703 -4.463 3.799 1.00 0.00 C ATOM 430 OD1 ASN A 27 -10.305 -3.593 3.199 1.00 0.00 O ATOM 431 ND2 ASN A 27 -9.886 -5.715 3.472 1.00 0.00 N ATOM 0 H ASN A 27 -6.539 -1.911 4.853 1.00 0.00 H new ATOM 0 HA ASN A 27 -6.561 -4.178 5.193 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -8.728 -4.951 5.666 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -9.101 -3.248 5.483 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -10.530 -5.956 2.719 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -9.385 -6.451 3.970 1.00 0.00 H new ATOM 438 N GLY A 28 -7.456 -5.893 3.161 1.00 0.00 N ATOM 439 CA GLY A 28 -7.218 -6.773 1.978 1.00 0.00 C ATOM 440 C GLY A 28 -7.589 -6.065 0.669 1.00 0.00 C ATOM 441 O GLY A 28 -7.054 -6.380 -0.377 1.00 0.00 O ATOM 0 H GLY A 28 -7.996 -6.316 3.916 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -6.169 -7.069 1.948 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -7.805 -7.686 2.078 1.00 0.00 H new ATOM 445 N ARG A 29 -8.493 -5.129 0.746 1.00 0.00 N ATOM 446 CA ARG A 29 -8.894 -4.408 -0.502 1.00 0.00 C ATOM 447 C ARG A 29 -7.832 -3.411 -0.938 1.00 0.00 C ATOM 448 O ARG A 29 -8.132 -2.404 -1.550 1.00 0.00 O ATOM 449 CB ARG A 29 -10.213 -3.656 -0.240 1.00 0.00 C ATOM 450 CG ARG A 29 -11.243 -4.619 0.372 1.00 0.00 C ATOM 451 CD ARG A 29 -11.387 -5.858 -0.526 1.00 0.00 C ATOM 452 NE ARG A 29 -12.689 -6.519 -0.235 1.00 0.00 N ATOM 453 CZ ARG A 29 -13.044 -7.568 -0.927 1.00 0.00 C ATOM 454 NH1 ARG A 29 -12.668 -8.748 -0.517 1.00 0.00 N ATOM 455 NH2 ARG A 29 -13.767 -7.402 -2.000 1.00 0.00 N ATOM 0 H ARG A 29 -8.966 -4.833 1.600 1.00 0.00 H new ATOM 0 HA ARG A 29 -9.017 -5.142 -1.298 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -10.038 -2.818 0.435 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -10.597 -3.240 -1.171 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -10.928 -4.917 1.372 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -12.206 -4.119 0.477 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -11.338 -5.570 -1.576 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -10.565 -6.551 -0.347 1.00 0.00 H new ATOM 0 HE ARG A 29 -13.298 -6.156 0.498 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -12.107 -8.839 0.330 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -12.935 -9.580 -1.043 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -14.046 -6.464 -2.287 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -14.053 -8.210 -2.552 1.00 0.00 H new ATOM 469 N VAL A 30 -6.607 -3.717 -0.619 1.00 0.00 N ATOM 470 CA VAL A 30 -5.486 -2.806 -1.002 1.00 0.00 C ATOM 471 C VAL A 30 -4.927 -3.196 -2.371 1.00 0.00 C ATOM 472 O VAL A 30 -4.689 -4.357 -2.645 1.00 0.00 O ATOM 473 CB VAL A 30 -4.379 -2.944 0.091 1.00 0.00 C ATOM 474 CG1 VAL A 30 -2.990 -2.573 -0.478 1.00 0.00 C ATOM 475 CG2 VAL A 30 -4.720 -1.995 1.243 1.00 0.00 C ATOM 0 H VAL A 30 -6.330 -4.557 -0.110 1.00 0.00 H new ATOM 0 HA VAL A 30 -5.836 -1.776 -1.068 1.00 0.00 H new ATOM 0 HB VAL A 30 -4.343 -3.978 0.435 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -2.237 -2.677 0.303 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -2.747 -3.238 -1.307 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -3.005 -1.542 -0.832 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -3.958 -2.076 2.019 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -4.754 -0.970 0.873 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -5.691 -2.262 1.659 1.00 0.00 H new ATOM 485 N LEU A 31 -4.732 -2.204 -3.213 1.00 0.00 N ATOM 486 CA LEU A 31 -4.185 -2.480 -4.583 1.00 0.00 C ATOM 487 C LEU A 31 -2.718 -2.083 -4.669 1.00 0.00 C ATOM 488 O LEU A 31 -2.146 -1.594 -3.714 1.00 0.00 O ATOM 489 CB LEU A 31 -4.970 -1.619 -5.599 1.00 0.00 C ATOM 490 CG LEU A 31 -6.317 -2.282 -5.914 1.00 0.00 C ATOM 491 CD1 LEU A 31 -7.233 -2.214 -4.683 1.00 0.00 C ATOM 492 CD2 LEU A 31 -6.973 -1.527 -7.075 1.00 0.00 C ATOM 0 H LEU A 31 -4.926 -1.223 -3.012 1.00 0.00 H new ATOM 0 HA LEU A 31 -4.282 -3.545 -4.795 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -5.132 -0.620 -5.194 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -4.390 -1.501 -6.514 1.00 0.00 H new ATOM 0 HG LEU A 31 -6.159 -3.327 -6.183 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -8.188 -2.687 -4.913 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -6.762 -2.735 -3.850 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -7.400 -1.172 -4.411 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -7.933 -1.986 -7.312 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -7.129 -0.486 -6.790 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -6.324 -1.570 -7.950 1.00 0.00 H new ATOM 504 N LYS A 32 -2.135 -2.304 -5.815 1.00 0.00 N ATOM 505 CA LYS A 32 -0.714 -1.941 -5.981 1.00 0.00 C ATOM 506 C LYS A 32 -0.597 -0.431 -6.106 1.00 0.00 C ATOM 507 O LYS A 32 0.336 0.170 -5.604 1.00 0.00 O ATOM 508 CB LYS A 32 -0.179 -2.595 -7.262 1.00 0.00 C ATOM 509 CG LYS A 32 1.301 -2.242 -7.421 1.00 0.00 C ATOM 510 CD LYS A 32 1.897 -3.068 -8.565 1.00 0.00 C ATOM 511 CE LYS A 32 3.380 -2.712 -8.720 1.00 0.00 C ATOM 512 NZ LYS A 32 4.178 -3.303 -7.609 1.00 0.00 N ATOM 0 H LYS A 32 -2.583 -2.717 -6.633 1.00 0.00 H new ATOM 0 HA LYS A 32 -0.140 -2.285 -5.121 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -0.305 -3.677 -7.213 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -0.744 -2.247 -8.127 1.00 0.00 H new ATOM 0 HG2 LYS A 32 1.413 -1.178 -7.629 1.00 0.00 H new ATOM 0 HG3 LYS A 32 1.837 -2.444 -6.493 1.00 0.00 H new ATOM 0 HD2 LYS A 32 1.785 -4.132 -8.358 1.00 0.00 H new ATOM 0 HD3 LYS A 32 1.363 -2.866 -9.493 1.00 0.00 H new ATOM 0 HE2 LYS A 32 3.750 -3.080 -9.677 1.00 0.00 H new ATOM 0 HE3 LYS A 32 3.501 -1.629 -8.726 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 5.192 -3.199 -7.816 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 3.954 -2.811 -6.721 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 3.946 -4.312 -7.514 1.00 0.00 H new ATOM 526 N GLU A 33 -1.561 0.158 -6.771 1.00 0.00 N ATOM 527 CA GLU A 33 -1.531 1.624 -6.940 1.00 0.00 C ATOM 528 C GLU A 33 -1.924 2.284 -5.634 1.00 0.00 C ATOM 529 O GLU A 33 -1.823 3.485 -5.476 1.00 0.00 O ATOM 530 CB GLU A 33 -2.548 2.014 -8.026 1.00 0.00 C ATOM 531 CG GLU A 33 -2.009 1.590 -9.394 1.00 0.00 C ATOM 532 CD GLU A 33 -2.913 2.151 -10.492 1.00 0.00 C ATOM 533 OE1 GLU A 33 -2.926 3.367 -10.612 1.00 0.00 O ATOM 534 OE2 GLU A 33 -3.539 1.336 -11.149 1.00 0.00 O ATOM 0 H GLU A 33 -2.357 -0.317 -7.197 1.00 0.00 H new ATOM 0 HA GLU A 33 -0.531 1.947 -7.228 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -3.506 1.532 -7.834 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -2.723 3.090 -8.008 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -0.990 1.955 -9.525 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -1.969 0.503 -9.460 1.00 0.00 H new ATOM 541 N ASP A 34 -2.366 1.469 -4.717 1.00 0.00 N ATOM 542 CA ASP A 34 -2.776 1.981 -3.406 1.00 0.00 C ATOM 543 C ASP A 34 -1.558 2.541 -2.669 1.00 0.00 C ATOM 544 O ASP A 34 -1.531 3.695 -2.283 1.00 0.00 O ATOM 545 CB ASP A 34 -3.362 0.775 -2.627 1.00 0.00 C ATOM 546 CG ASP A 34 -4.475 1.232 -1.688 1.00 0.00 C ATOM 547 OD1 ASP A 34 -4.254 2.233 -1.030 1.00 0.00 O ATOM 548 OD2 ASP A 34 -5.486 0.545 -1.683 1.00 0.00 O ATOM 0 H ASP A 34 -2.457 0.460 -4.834 1.00 0.00 H new ATOM 0 HA ASP A 34 -3.510 2.781 -3.500 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -3.751 0.036 -3.328 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -2.573 0.287 -2.054 1.00 0.00 H new ATOM 553 N ILE A 35 -0.571 1.702 -2.491 1.00 0.00 N ATOM 554 CA ILE A 35 0.642 2.148 -1.792 1.00 0.00 C ATOM 555 C ILE A 35 1.372 3.195 -2.619 1.00 0.00 C ATOM 556 O ILE A 35 2.018 4.078 -2.085 1.00 0.00 O ATOM 557 CB ILE A 35 1.552 0.938 -1.580 1.00 0.00 C ATOM 558 CG1 ILE A 35 0.714 -0.238 -1.073 1.00 0.00 C ATOM 559 CG2 ILE A 35 2.610 1.310 -0.523 1.00 0.00 C ATOM 560 CD1 ILE A 35 1.615 -1.334 -0.493 1.00 0.00 C ATOM 0 H ILE A 35 -0.564 0.731 -2.804 1.00 0.00 H new ATOM 0 HA ILE A 35 0.370 2.590 -0.834 1.00 0.00 H new ATOM 0 HB ILE A 35 2.037 0.657 -2.515 1.00 0.00 H new ATOM 0 HG12 ILE A 35 0.017 0.108 -0.310 1.00 0.00 H new ATOM 0 HG13 ILE A 35 0.117 -0.645 -1.889 1.00 0.00 H new ATOM 0 HG21 ILE A 35 3.271 0.460 -0.355 1.00 0.00 H new ATOM 0 HG22 ILE A 35 3.194 2.160 -0.876 1.00 0.00 H new ATOM 0 HG23 ILE A 35 2.114 1.573 0.411 1.00 0.00 H new ATOM 0 HD11 ILE A 35 1.000 -2.161 -0.138 1.00 0.00 H new ATOM 0 HD12 ILE A 35 2.295 -1.693 -1.266 1.00 0.00 H new ATOM 0 HD13 ILE A 35 2.192 -0.929 0.338 1.00 0.00 H new ATOM 572 N ASP A 36 1.265 3.082 -3.916 1.00 0.00 N ATOM 573 CA ASP A 36 1.949 4.067 -4.782 1.00 0.00 C ATOM 574 C ASP A 36 1.584 5.476 -4.341 1.00 0.00 C ATOM 575 O ASP A 36 2.417 6.359 -4.308 1.00 0.00 O ATOM 576 CB ASP A 36 1.460 3.863 -6.220 1.00 0.00 C ATOM 577 CG ASP A 36 1.978 2.523 -6.748 1.00 0.00 C ATOM 578 OD1 ASP A 36 2.463 1.767 -5.924 1.00 0.00 O ATOM 579 OD2 ASP A 36 1.857 2.331 -7.946 1.00 0.00 O ATOM 0 H ASP A 36 0.738 2.357 -4.403 1.00 0.00 H new ATOM 0 HA ASP A 36 3.029 3.932 -4.716 1.00 0.00 H new ATOM 0 HB2 ASP A 36 0.371 3.882 -6.251 1.00 0.00 H new ATOM 0 HB3 ASP A 36 1.812 4.677 -6.854 1.00 0.00 H new ATOM 584 N ALA A 37 0.331 5.654 -4.015 1.00 0.00 N ATOM 585 CA ALA A 37 -0.127 6.986 -3.571 1.00 0.00 C ATOM 586 C ALA A 37 0.404 7.301 -2.180 1.00 0.00 C ATOM 587 O ALA A 37 0.684 8.439 -1.861 1.00 0.00 O ATOM 588 CB ALA A 37 -1.662 6.977 -3.523 1.00 0.00 C ATOM 0 H ALA A 37 -0.388 4.931 -4.040 1.00 0.00 H new ATOM 0 HA ALA A 37 0.240 7.741 -4.266 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -2.022 7.953 -3.197 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -2.056 6.758 -4.516 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -2.000 6.213 -2.822 1.00 0.00 H new ATOM 594 N PHE A 38 0.537 6.281 -1.368 1.00 0.00 N ATOM 595 CA PHE A 38 1.049 6.503 0.010 1.00 0.00 C ATOM 596 C PHE A 38 2.259 7.418 0.003 1.00 0.00 C ATOM 597 O PHE A 38 2.199 8.545 0.454 1.00 0.00 O ATOM 598 CB PHE A 38 1.497 5.172 0.596 1.00 0.00 C ATOM 599 CG PHE A 38 1.835 5.386 2.057 1.00 0.00 C ATOM 600 CD1 PHE A 38 0.830 5.422 2.993 1.00 0.00 C ATOM 601 CD2 PHE A 38 3.153 5.538 2.467 1.00 0.00 C ATOM 602 CE1 PHE A 38 1.120 5.596 4.328 1.00 0.00 C ATOM 603 CE2 PHE A 38 3.444 5.713 3.805 1.00 0.00 C ATOM 604 CZ PHE A 38 2.429 5.742 4.733 1.00 0.00 C ATOM 0 H PHE A 38 0.314 5.313 -1.602 1.00 0.00 H new ATOM 0 HA PHE A 38 0.248 6.954 0.596 1.00 0.00 H new ATOM 0 HB2 PHE A 38 0.708 4.427 0.494 1.00 0.00 H new ATOM 0 HB3 PHE A 38 2.365 4.793 0.057 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -0.198 5.313 2.679 1.00 0.00 H new ATOM 0 HD2 PHE A 38 3.950 5.519 1.739 1.00 0.00 H new ATOM 0 HE1 PHE A 38 0.323 5.618 5.056 1.00 0.00 H new ATOM 0 HE2 PHE A 38 4.470 5.827 4.124 1.00 0.00 H new ATOM 0 HZ PHE A 38 2.658 5.879 5.779 1.00 0.00 H new ATOM 614 N LEU A 39 3.339 6.908 -0.517 1.00 0.00 N ATOM 615 CA LEU A 39 4.573 7.711 -0.570 1.00 0.00 C ATOM 616 C LEU A 39 4.477 8.784 -1.655 1.00 0.00 C ATOM 617 O LEU A 39 4.669 9.953 -1.392 1.00 0.00 O ATOM 618 CB LEU A 39 5.741 6.760 -0.897 1.00 0.00 C ATOM 619 CG LEU A 39 7.029 7.563 -1.152 1.00 0.00 C ATOM 620 CD1 LEU A 39 7.262 8.558 -0.002 1.00 0.00 C ATOM 621 CD2 LEU A 39 8.213 6.593 -1.230 1.00 0.00 C ATOM 0 H LEU A 39 3.413 5.968 -0.906 1.00 0.00 H new ATOM 0 HA LEU A 39 4.727 8.209 0.387 1.00 0.00 H new ATOM 0 HB2 LEU A 39 5.895 6.065 -0.071 1.00 0.00 H new ATOM 0 HB3 LEU A 39 5.497 6.162 -1.775 1.00 0.00 H new ATOM 0 HG LEU A 39 6.934 8.114 -2.088 1.00 0.00 H new ATOM 0 HD11 LEU A 39 8.175 9.123 -0.189 1.00 0.00 H new ATOM 0 HD12 LEU A 39 6.418 9.244 0.062 1.00 0.00 H new ATOM 0 HD13 LEU A 39 7.359 8.013 0.937 1.00 0.00 H new ATOM 0 HD21 LEU A 39 9.131 7.153 -1.411 1.00 0.00 H new ATOM 0 HD22 LEU A 39 8.299 6.048 -0.290 1.00 0.00 H new ATOM 0 HD23 LEU A 39 8.052 5.887 -2.045 1.00 0.00 H new