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+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 TYR OH : rot 180:sc= -0.0158 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= -1.12 K(o=-1.1,f=-0.035) USER MOD Single : A 24 THR OG1 : rot -107:sc= -0.609 USER MOD Single : A 26 LYS NZ :NH3+ -146:sc= -1.74 (180deg=-2.36!) USER MOD Single : A 27 ASN : amide:sc= -1.65 K(o=-1.7,f=-3.1!) USER MOD Single : A 32 LYS NZ :NH3+ -166:sc= 0 (180deg=-0.132) USER MOD ----------------------------------------------------------------- ATOM 90 N VAL A 7 2.539 -7.081 -4.331 1.00 0.00 N ATOM 91 CA VAL A 7 1.694 -6.015 -3.719 1.00 0.00 C ATOM 92 C VAL A 7 2.292 -5.552 -2.394 1.00 0.00 C ATOM 93 O VAL A 7 2.899 -4.499 -2.317 1.00 0.00 O ATOM 94 CB VAL A 7 0.293 -6.615 -3.462 1.00 0.00 C ATOM 95 CG1 VAL A 7 -0.546 -5.649 -2.620 1.00 0.00 C ATOM 96 CG2 VAL A 7 -0.406 -6.838 -4.806 1.00 0.00 C ATOM 0 HA VAL A 7 1.638 -5.157 -4.389 1.00 0.00 H new ATOM 0 HB VAL A 7 0.399 -7.559 -2.928 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -1.531 -6.081 -2.444 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -0.051 -5.475 -1.665 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.654 -4.703 -3.151 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -1.396 -7.261 -4.635 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -0.503 -5.886 -5.328 1.00 0.00 H new ATOM 0 HG23 VAL A 7 0.183 -7.526 -5.413 1.00 0.00 H new ATOM 106 N ARG A 8 2.117 -6.346 -1.380 1.00 0.00 N ATOM 107 CA ARG A 8 2.668 -5.960 -0.064 1.00 0.00 C ATOM 108 C ARG A 8 4.185 -5.940 -0.102 1.00 0.00 C ATOM 109 O ARG A 8 4.816 -5.172 0.596 1.00 0.00 O ATOM 110 CB ARG A 8 2.214 -6.984 0.984 1.00 0.00 C ATOM 111 CG ARG A 8 2.801 -6.591 2.348 1.00 0.00 C ATOM 112 CD ARG A 8 2.053 -7.326 3.463 1.00 0.00 C ATOM 113 NE ARG A 8 2.379 -8.778 3.395 1.00 0.00 N ATOM 114 CZ ARG A 8 1.700 -9.621 4.129 1.00 0.00 C ATOM 115 NH1 ARG A 8 0.408 -9.701 3.961 1.00 0.00 N ATOM 116 NH2 ARG A 8 2.335 -10.354 5.002 1.00 0.00 N ATOM 0 H ARG A 8 1.621 -7.237 -1.407 1.00 0.00 H new ATOM 0 HA ARG A 8 2.308 -4.963 0.189 1.00 0.00 H new ATOM 0 HB2 ARG A 8 1.126 -7.013 1.036 1.00 0.00 H new ATOM 0 HB3 ARG A 8 2.547 -7.983 0.704 1.00 0.00 H new ATOM 0 HG2 ARG A 8 3.862 -6.840 2.383 1.00 0.00 H new ATOM 0 HG3 ARG A 8 2.721 -5.514 2.492 1.00 0.00 H new ATOM 0 HD2 ARG A 8 2.336 -6.922 4.435 1.00 0.00 H new ATOM 0 HD3 ARG A 8 0.979 -7.177 3.357 1.00 0.00 H new ATOM 0 HE ARG A 8 3.124 -9.111 2.783 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -0.054 -9.112 3.267 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -0.140 -10.352 4.523 1.00 0.00 H new ATOM 0 HH21 ARG A 8 3.346 -10.265 5.104 1.00 0.00 H new ATOM 0 HH22 ARG A 8 1.820 -11.016 5.582 1.00 0.00 H new ATOM 130 N LYS A 9 4.751 -6.784 -0.918 1.00 0.00 N ATOM 131 CA LYS A 9 6.218 -6.824 -1.010 1.00 0.00 C ATOM 132 C LYS A 9 6.743 -5.492 -1.506 1.00 0.00 C ATOM 133 O LYS A 9 7.749 -5.007 -1.038 1.00 0.00 O ATOM 134 CB LYS A 9 6.603 -7.919 -2.008 1.00 0.00 C ATOM 135 CG LYS A 9 5.898 -9.232 -1.626 1.00 0.00 C ATOM 136 CD LYS A 9 6.261 -9.618 -0.178 1.00 0.00 C ATOM 137 CE LYS A 9 6.001 -11.115 0.029 1.00 0.00 C ATOM 138 NZ LYS A 9 6.251 -11.496 1.446 1.00 0.00 N ATOM 0 H LYS A 9 4.255 -7.442 -1.519 1.00 0.00 H new ATOM 0 HA LYS A 9 6.646 -7.028 -0.029 1.00 0.00 H new ATOM 0 HB2 LYS A 9 6.319 -7.622 -3.018 1.00 0.00 H new ATOM 0 HB3 LYS A 9 7.684 -8.061 -2.009 1.00 0.00 H new ATOM 0 HG2 LYS A 9 4.818 -9.117 -1.722 1.00 0.00 H new ATOM 0 HG3 LYS A 9 6.195 -10.027 -2.309 1.00 0.00 H new ATOM 0 HD2 LYS A 9 7.308 -9.388 0.020 1.00 0.00 H new ATOM 0 HD3 LYS A 9 5.668 -9.034 0.526 1.00 0.00 H new ATOM 0 HE2 LYS A 9 4.972 -11.352 -0.242 1.00 0.00 H new ATOM 0 HE3 LYS A 9 6.646 -11.697 -0.630 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 6.070 -12.513 1.569 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 7.240 -11.288 1.692 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 5.618 -10.954 2.068 1.00 0.00 H new ATOM 152 N TYR A 10 6.055 -4.919 -2.449 1.00 0.00 N ATOM 153 CA TYR A 10 6.503 -3.625 -2.973 1.00 0.00 C ATOM 154 C TYR A 10 6.576 -2.616 -1.828 1.00 0.00 C ATOM 155 O TYR A 10 7.541 -1.899 -1.677 1.00 0.00 O ATOM 156 CB TYR A 10 5.467 -3.167 -4.029 1.00 0.00 C ATOM 157 CG TYR A 10 5.505 -1.647 -4.178 1.00 0.00 C ATOM 158 CD1 TYR A 10 4.711 -0.860 -3.380 1.00 0.00 C ATOM 159 CD2 TYR A 10 6.345 -1.053 -5.088 1.00 0.00 C ATOM 160 CE1 TYR A 10 4.753 0.508 -3.485 1.00 0.00 C ATOM 161 CE2 TYR A 10 6.390 0.322 -5.202 1.00 0.00 C ATOM 162 CZ TYR A 10 5.593 1.117 -4.398 1.00 0.00 C ATOM 163 OH TYR A 10 5.632 2.492 -4.511 1.00 0.00 O ATOM 0 H TYR A 10 5.207 -5.296 -2.872 1.00 0.00 H new ATOM 0 HA TYR A 10 7.491 -3.703 -3.426 1.00 0.00 H new ATOM 0 HB2 TYR A 10 5.680 -3.639 -4.988 1.00 0.00 H new ATOM 0 HB3 TYR A 10 4.468 -3.486 -3.732 1.00 0.00 H new ATOM 0 HD1 TYR A 10 4.048 -1.322 -2.664 1.00 0.00 H new ATOM 0 HD2 TYR A 10 6.974 -1.665 -5.718 1.00 0.00 H new ATOM 0 HE1 TYR A 10 4.124 1.113 -2.849 1.00 0.00 H new ATOM 0 HE2 TYR A 10 7.051 0.780 -5.923 1.00 0.00 H new ATOM 0 HH TYR A 10 6.279 2.745 -5.202 1.00 0.00 H new ATOM 173 N ALA A 11 5.546 -2.594 -1.051 1.00 0.00 N ATOM 174 CA ALA A 11 5.500 -1.662 0.091 1.00 0.00 C ATOM 175 C ALA A 11 6.775 -1.740 0.908 1.00 0.00 C ATOM 176 O ALA A 11 7.344 -0.737 1.289 1.00 0.00 O ATOM 177 CB ALA A 11 4.313 -2.073 0.988 1.00 0.00 C ATOM 0 H ALA A 11 4.724 -3.188 -1.159 1.00 0.00 H new ATOM 0 HA ALA A 11 5.389 -0.643 -0.280 1.00 0.00 H new ATOM 0 HB1 ALA A 11 4.253 -1.400 1.843 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.387 -2.015 0.416 1.00 0.00 H new ATOM 0 HB3 ALA A 11 4.459 -3.094 1.339 1.00 0.00 H new ATOM 183 N ARG A 12 7.192 -2.933 1.161 1.00 0.00 N ATOM 184 CA ARG A 12 8.423 -3.127 1.951 1.00 0.00 C ATOM 185 C ARG A 12 9.619 -2.452 1.291 1.00 0.00 C ATOM 186 O ARG A 12 10.400 -1.795 1.945 1.00 0.00 O ATOM 187 CB ARG A 12 8.695 -4.633 2.059 1.00 0.00 C ATOM 188 CG ARG A 12 7.559 -5.288 2.847 1.00 0.00 C ATOM 189 CD ARG A 12 7.768 -6.805 2.861 1.00 0.00 C ATOM 190 NE ARG A 12 6.507 -7.461 3.314 1.00 0.00 N ATOM 191 CZ ARG A 12 6.184 -7.435 4.579 1.00 0.00 C ATOM 192 NH1 ARG A 12 6.947 -6.781 5.413 1.00 0.00 N ATOM 193 NH2 ARG A 12 5.108 -8.061 4.967 1.00 0.00 N ATOM 0 H ARG A 12 6.732 -3.790 0.854 1.00 0.00 H new ATOM 0 HA ARG A 12 8.283 -2.681 2.936 1.00 0.00 H new ATOM 0 HB2 ARG A 12 8.768 -5.075 1.065 1.00 0.00 H new ATOM 0 HB3 ARG A 12 9.649 -4.809 2.557 1.00 0.00 H new ATOM 0 HG2 ARG A 12 7.537 -4.902 3.866 1.00 0.00 H new ATOM 0 HG3 ARG A 12 6.598 -5.045 2.394 1.00 0.00 H new ATOM 0 HD2 ARG A 12 8.040 -7.157 1.866 1.00 0.00 H new ATOM 0 HD3 ARG A 12 8.590 -7.066 3.528 1.00 0.00 H new ATOM 0 HE ARG A 12 5.900 -7.927 2.639 1.00 0.00 H new ATOM 0 HH11 ARG A 12 7.780 -6.301 5.073 1.00 0.00 H new ATOM 0 HH12 ARG A 12 6.710 -6.750 6.405 1.00 0.00 H new ATOM 0 HH21 ARG A 12 4.535 -8.560 4.287 1.00 0.00 H new ATOM 0 HH22 ARG A 12 4.840 -8.052 5.951 1.00 0.00 H new ATOM 207 N GLU A 13 9.738 -2.625 0.005 1.00 0.00 N ATOM 208 CA GLU A 13 10.885 -1.994 -0.705 1.00 0.00 C ATOM 209 C GLU A 13 10.931 -0.492 -0.442 1.00 0.00 C ATOM 210 O GLU A 13 11.952 0.041 -0.053 1.00 0.00 O ATOM 211 CB GLU A 13 10.721 -2.229 -2.216 1.00 0.00 C ATOM 212 CG GLU A 13 10.996 -3.706 -2.526 1.00 0.00 C ATOM 213 CD GLU A 13 11.012 -3.915 -4.044 1.00 0.00 C ATOM 214 OE1 GLU A 13 10.979 -2.906 -4.731 1.00 0.00 O ATOM 215 OE2 GLU A 13 11.056 -5.070 -4.430 1.00 0.00 O ATOM 0 H GLU A 13 9.101 -3.168 -0.579 1.00 0.00 H new ATOM 0 HA GLU A 13 11.810 -2.440 -0.341 1.00 0.00 H new ATOM 0 HB2 GLU A 13 9.713 -1.960 -2.531 1.00 0.00 H new ATOM 0 HB3 GLU A 13 11.410 -1.593 -2.773 1.00 0.00 H new ATOM 0 HG2 GLU A 13 11.952 -4.007 -2.097 1.00 0.00 H new ATOM 0 HG3 GLU A 13 10.230 -4.333 -2.070 1.00 0.00 H new ATOM 222 N LYS A 14 9.824 0.169 -0.662 1.00 0.00 N ATOM 223 CA LYS A 14 9.788 1.643 -0.429 1.00 0.00 C ATOM 224 C LYS A 14 9.582 1.956 1.055 1.00 0.00 C ATOM 225 O LYS A 14 9.413 3.100 1.429 1.00 0.00 O ATOM 226 CB LYS A 14 8.612 2.239 -1.236 1.00 0.00 C ATOM 227 CG LYS A 14 8.523 1.559 -2.617 1.00 0.00 C ATOM 228 CD LYS A 14 9.853 1.712 -3.382 1.00 0.00 C ATOM 229 CE LYS A 14 10.233 3.199 -3.494 1.00 0.00 C ATOM 230 NZ LYS A 14 11.143 3.418 -4.654 1.00 0.00 N ATOM 0 H LYS A 14 8.951 -0.244 -0.990 1.00 0.00 H new ATOM 0 HA LYS A 14 10.737 2.076 -0.746 1.00 0.00 H new ATOM 0 HB2 LYS A 14 7.678 2.099 -0.691 1.00 0.00 H new ATOM 0 HB3 LYS A 14 8.751 3.313 -1.358 1.00 0.00 H new ATOM 0 HG2 LYS A 14 8.287 0.502 -2.494 1.00 0.00 H new ATOM 0 HG3 LYS A 14 7.711 2.001 -3.195 1.00 0.00 H new ATOM 0 HD2 LYS A 14 10.643 1.165 -2.867 1.00 0.00 H new ATOM 0 HD3 LYS A 14 9.761 1.277 -4.377 1.00 0.00 H new ATOM 0 HE2 LYS A 14 9.333 3.803 -3.611 1.00 0.00 H new ATOM 0 HE3 LYS A 14 10.720 3.527 -2.575 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 11.390 4.426 -4.716 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 12.009 2.856 -4.527 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 10.666 3.124 -5.530 1.00 0.00 H new ATOM 244 N GLY A 15 9.598 0.937 1.868 1.00 0.00 N ATOM 245 CA GLY A 15 9.402 1.164 3.331 1.00 0.00 C ATOM 246 C GLY A 15 8.083 1.895 3.592 1.00 0.00 C ATOM 247 O GLY A 15 8.072 3.075 3.882 1.00 0.00 O ATOM 0 H GLY A 15 9.737 -0.034 1.589 1.00 0.00 H new ATOM 0 HA2 GLY A 15 9.404 0.209 3.856 1.00 0.00 H new ATOM 0 HA3 GLY A 15 10.232 1.748 3.728 1.00 0.00 H new ATOM 251 N VAL A 16 6.994 1.175 3.484 1.00 0.00 N ATOM 252 CA VAL A 16 5.656 1.801 3.721 1.00 0.00 C ATOM 253 C VAL A 16 4.718 0.800 4.385 1.00 0.00 C ATOM 254 O VAL A 16 4.527 -0.295 3.899 1.00 0.00 O ATOM 255 CB VAL A 16 5.068 2.212 2.347 1.00 0.00 C ATOM 256 CG1 VAL A 16 3.585 2.584 2.501 1.00 0.00 C ATOM 257 CG2 VAL A 16 5.829 3.430 1.816 1.00 0.00 C ATOM 0 H VAL A 16 6.973 0.184 3.243 1.00 0.00 H new ATOM 0 HA VAL A 16 5.764 2.668 4.373 1.00 0.00 H new ATOM 0 HB VAL A 16 5.164 1.376 1.654 1.00 0.00 H new ATOM 0 HG11 VAL A 16 3.179 2.872 1.531 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.033 1.726 2.885 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.489 3.418 3.196 1.00 0.00 H new ATOM 0 HG21 VAL A 16 5.419 3.722 0.850 1.00 0.00 H new ATOM 0 HG22 VAL A 16 5.728 4.257 2.519 1.00 0.00 H new ATOM 0 HG23 VAL A 16 6.883 3.179 1.701 1.00 0.00 H new ATOM 267 N ASP A 17 4.148 1.196 5.488 1.00 0.00 N ATOM 268 CA ASP A 17 3.221 0.281 6.193 1.00 0.00 C ATOM 269 C ASP A 17 1.891 0.193 5.453 1.00 0.00 C ATOM 270 O ASP A 17 1.105 1.121 5.460 1.00 0.00 O ATOM 271 CB ASP A 17 2.974 0.834 7.602 1.00 0.00 C ATOM 272 CG ASP A 17 2.122 -0.160 8.398 1.00 0.00 C ATOM 273 OD1 ASP A 17 1.781 -1.174 7.813 1.00 0.00 O ATOM 274 OD2 ASP A 17 1.861 0.152 9.546 1.00 0.00 O ATOM 0 H ASP A 17 4.285 2.107 5.926 1.00 0.00 H new ATOM 0 HA ASP A 17 3.662 -0.715 6.239 1.00 0.00 H new ATOM 0 HB2 ASP A 17 3.924 1.004 8.109 1.00 0.00 H new ATOM 0 HB3 ASP A 17 2.468 1.798 7.543 1.00 0.00 H new ATOM 279 N ILE A 18 1.666 -0.927 4.828 1.00 0.00 N ATOM 280 CA ILE A 18 0.398 -1.118 4.073 1.00 0.00 C ATOM 281 C ILE A 18 -0.805 -0.592 4.853 1.00 0.00 C ATOM 282 O ILE A 18 -1.695 0.020 4.296 1.00 0.00 O ATOM 283 CB ILE A 18 0.241 -2.637 3.821 1.00 0.00 C ATOM 284 CG1 ILE A 18 -0.723 -2.878 2.662 1.00 0.00 C ATOM 285 CG2 ILE A 18 -0.320 -3.340 5.090 1.00 0.00 C ATOM 286 CD1 ILE A 18 -0.711 -4.366 2.277 1.00 0.00 C ATOM 0 H ILE A 18 2.307 -1.720 4.807 1.00 0.00 H new ATOM 0 HA ILE A 18 0.439 -0.561 3.137 1.00 0.00 H new ATOM 0 HB ILE A 18 1.222 -3.046 3.579 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -1.731 -2.574 2.946 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -0.436 -2.269 1.805 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -0.425 -4.408 4.898 1.00 0.00 H new ATOM 0 HG22 ILE A 18 0.365 -3.187 5.924 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -1.294 -2.919 5.339 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -1.400 -4.533 1.449 1.00 0.00 H new ATOM 0 HD12 ILE A 18 0.295 -4.656 1.975 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -1.020 -4.966 3.133 1.00 0.00 H new ATOM 298 N ARG A 19 -0.798 -0.846 6.119 1.00 0.00 N ATOM 299 CA ARG A 19 -1.926 -0.377 6.975 1.00 0.00 C ATOM 300 C ARG A 19 -2.160 1.132 6.851 1.00 0.00 C ATOM 301 O ARG A 19 -3.257 1.566 6.566 1.00 0.00 O ATOM 302 CB ARG A 19 -1.590 -0.696 8.443 1.00 0.00 C ATOM 303 CG ARG A 19 -1.670 -2.208 8.671 1.00 0.00 C ATOM 304 CD ARG A 19 -1.650 -2.487 10.179 1.00 0.00 C ATOM 305 NE ARG A 19 -0.665 -1.575 10.830 1.00 0.00 N ATOM 306 CZ ARG A 19 -0.746 -1.354 12.113 1.00 0.00 C ATOM 307 NH1 ARG A 19 -1.553 -0.421 12.546 1.00 0.00 N ATOM 308 NH2 ARG A 19 -0.018 -2.069 12.925 1.00 0.00 N ATOM 0 H ARG A 19 -0.064 -1.358 6.608 1.00 0.00 H new ATOM 0 HA ARG A 19 -2.831 -0.887 6.646 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -0.591 -0.334 8.685 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -2.285 -0.181 9.106 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -2.581 -2.608 8.226 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -0.832 -2.707 8.185 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -2.642 -2.334 10.603 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -1.381 -3.527 10.366 1.00 0.00 H new ATOM 0 HE ARG A 19 0.066 -1.128 10.276 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -2.107 0.121 11.884 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -1.628 -0.236 13.546 1.00 0.00 H new ATOM 0 HH21 ARG A 19 0.603 -2.788 12.554 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -0.069 -1.909 13.931 1.00 0.00 H new ATOM 322 N LEU A 20 -1.127 1.903 7.068 1.00 0.00 N ATOM 323 CA LEU A 20 -1.285 3.375 6.968 1.00 0.00 C ATOM 324 C LEU A 20 -1.927 3.778 5.653 1.00 0.00 C ATOM 325 O LEU A 20 -2.707 4.708 5.601 1.00 0.00 O ATOM 326 CB LEU A 20 0.104 4.032 7.051 1.00 0.00 C ATOM 327 CG LEU A 20 0.691 3.848 8.464 1.00 0.00 C ATOM 328 CD1 LEU A 20 2.113 4.434 8.481 1.00 0.00 C ATOM 329 CD2 LEU A 20 -0.185 4.588 9.510 1.00 0.00 C ATOM 0 H LEU A 20 -0.191 1.577 7.308 1.00 0.00 H new ATOM 0 HA LEU A 20 -1.928 3.703 7.785 1.00 0.00 H new ATOM 0 HB2 LEU A 20 0.770 3.588 6.311 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.028 5.093 6.815 1.00 0.00 H new ATOM 0 HG LEU A 20 0.714 2.788 8.716 1.00 0.00 H new ATOM 0 HD11 LEU A 20 2.545 4.313 9.474 1.00 0.00 H new ATOM 0 HD12 LEU A 20 2.731 3.911 7.751 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.073 5.494 8.230 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.241 4.450 10.504 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -0.215 5.651 9.272 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.197 4.183 9.489 1.00 0.00 H new ATOM 341 N VAL A 21 -1.593 3.079 4.611 1.00 0.00 N ATOM 342 CA VAL A 21 -2.185 3.424 3.297 1.00 0.00 C ATOM 343 C VAL A 21 -3.706 3.389 3.362 1.00 0.00 C ATOM 344 O VAL A 21 -4.279 2.550 4.029 1.00 0.00 O ATOM 345 CB VAL A 21 -1.698 2.414 2.254 1.00 0.00 C ATOM 346 CG1 VAL A 21 -2.079 2.919 0.864 1.00 0.00 C ATOM 347 CG2 VAL A 21 -0.174 2.300 2.342 1.00 0.00 C ATOM 0 H VAL A 21 -0.943 2.293 4.611 1.00 0.00 H new ATOM 0 HA VAL A 21 -1.875 4.433 3.023 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.153 1.440 2.436 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.737 2.208 0.112 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.162 3.023 0.799 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.610 3.887 0.687 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.181 1.582 1.602 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.276 3.274 2.147 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.109 1.963 3.339 1.00 0.00 H new ATOM 357 N GLN A 22 -4.336 4.310 2.664 1.00 0.00 N ATOM 358 CA GLN A 22 -5.820 4.359 2.664 1.00 0.00 C ATOM 359 C GLN A 22 -6.372 4.727 1.287 1.00 0.00 C ATOM 360 O GLN A 22 -7.020 5.742 1.129 1.00 0.00 O ATOM 361 CB GLN A 22 -6.232 5.444 3.659 1.00 0.00 C ATOM 362 CG GLN A 22 -7.719 5.306 3.984 1.00 0.00 C ATOM 363 CD GLN A 22 -8.083 6.291 5.096 1.00 0.00 C ATOM 364 OE1 GLN A 22 -9.153 6.870 5.102 1.00 0.00 O ATOM 365 NE2 GLN A 22 -7.224 6.513 6.056 1.00 0.00 N ATOM 0 H GLN A 22 -3.879 5.025 2.098 1.00 0.00 H new ATOM 0 HA GLN A 22 -6.214 3.379 2.931 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -5.641 5.358 4.571 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -6.031 6.430 3.240 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -8.318 5.505 3.095 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -7.942 4.286 4.297 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -6.325 6.031 6.057 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -7.453 7.168 6.804 1.00 0.00 H new ATOM 374 N GLY A 23 -6.108 3.896 0.310 1.00 0.00 N ATOM 375 CA GLY A 23 -6.620 4.193 -1.068 1.00 0.00 C ATOM 376 C GLY A 23 -8.032 3.634 -1.219 1.00 0.00 C ATOM 377 O GLY A 23 -8.974 4.165 -0.665 1.00 0.00 O ATOM 0 H GLY A 23 -5.568 3.036 0.401 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -6.623 5.269 -1.242 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.961 3.751 -1.815 1.00 0.00 H new ATOM 381 N THR A 24 -8.155 2.576 -1.965 1.00 0.00 N ATOM 382 CA THR A 24 -9.484 1.976 -2.156 1.00 0.00 C ATOM 383 C THR A 24 -9.893 1.227 -0.895 1.00 0.00 C ATOM 384 O THR A 24 -11.005 1.350 -0.422 1.00 0.00 O ATOM 385 CB THR A 24 -9.388 0.990 -3.325 1.00 0.00 C ATOM 386 OG1 THR A 24 -8.066 0.503 -3.284 1.00 0.00 O ATOM 387 CG2 THR A 24 -9.480 1.723 -4.671 1.00 0.00 C ATOM 0 H THR A 24 -7.389 2.107 -2.447 1.00 0.00 H new ATOM 0 HA THR A 24 -10.225 2.748 -2.363 1.00 0.00 H new ATOM 0 HB THR A 24 -10.176 0.241 -3.243 1.00 0.00 H new ATOM 0 HG1 THR A 24 -7.552 0.890 -4.023 1.00 0.00 H new ATOM 0 HG21 THR A 24 -9.409 1.001 -5.484 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.433 2.249 -4.735 1.00 0.00 H new ATOM 0 HG23 THR A 24 -8.663 2.441 -4.751 1.00 0.00 H new ATOM 395 N GLY A 25 -8.971 0.460 -0.380 1.00 0.00 N ATOM 396 CA GLY A 25 -9.253 -0.319 0.852 1.00 0.00 C ATOM 397 C GLY A 25 -7.937 -0.663 1.547 1.00 0.00 C ATOM 398 O GLY A 25 -7.090 -1.304 0.972 1.00 0.00 O ATOM 0 H GLY A 25 -8.033 0.341 -0.763 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -9.891 0.257 1.522 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -9.795 -1.231 0.603 1.00 0.00 H new ATOM 402 N LYS A 26 -7.791 -0.223 2.771 1.00 0.00 N ATOM 403 CA LYS A 26 -6.531 -0.522 3.511 1.00 0.00 C ATOM 404 C LYS A 26 -6.547 -1.935 4.081 1.00 0.00 C ATOM 405 O LYS A 26 -6.161 -2.158 5.212 1.00 0.00 O ATOM 406 CB LYS A 26 -6.401 0.484 4.668 1.00 0.00 C ATOM 407 CG LYS A 26 -7.615 0.357 5.600 1.00 0.00 C ATOM 408 CD LYS A 26 -7.646 1.553 6.556 1.00 0.00 C ATOM 409 CE LYS A 26 -6.302 1.656 7.290 1.00 0.00 C ATOM 410 NZ LYS A 26 -5.807 0.299 7.665 1.00 0.00 N ATOM 0 H LYS A 26 -8.482 0.324 3.284 1.00 0.00 H new ATOM 0 HA LYS A 26 -5.689 -0.442 2.823 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.482 0.298 5.224 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.336 1.499 4.275 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -8.534 0.320 5.016 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.559 -0.573 6.165 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -7.841 2.471 6.001 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -8.457 1.437 7.275 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -5.570 2.154 6.653 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -6.415 2.268 8.185 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.297 0.353 8.570 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -6.614 -0.351 7.760 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -5.165 -0.053 6.926 1.00 0.00 H new ATOM 424 N ASN A 27 -6.976 -2.869 3.281 1.00 0.00 N ATOM 425 CA ASN A 27 -7.028 -4.283 3.755 1.00 0.00 C ATOM 426 C ASN A 27 -6.805 -5.240 2.597 1.00 0.00 C ATOM 427 O ASN A 27 -6.144 -4.918 1.637 1.00 0.00 O ATOM 428 CB ASN A 27 -8.421 -4.540 4.362 1.00 0.00 C ATOM 429 CG ASN A 27 -9.484 -4.441 3.268 1.00 0.00 C ATOM 430 OD1 ASN A 27 -10.073 -5.427 2.870 1.00 0.00 O ATOM 431 ND2 ASN A 27 -9.766 -3.274 2.757 1.00 0.00 N ATOM 0 H ASN A 27 -7.292 -2.718 2.323 1.00 0.00 H new ATOM 0 HA ASN A 27 -6.247 -4.446 4.497 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -8.451 -5.527 4.824 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -8.626 -3.814 5.149 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -10.476 -3.194 2.029 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -9.276 -2.442 3.085 1.00 0.00 H new ATOM 438 N GLY A 28 -7.351 -6.401 2.712 1.00 0.00 N ATOM 439 CA GLY A 28 -7.179 -7.395 1.617 1.00 0.00 C ATOM 440 C GLY A 28 -7.533 -6.764 0.266 1.00 0.00 C ATOM 441 O GLY A 28 -7.269 -7.332 -0.773 1.00 0.00 O ATOM 0 H GLY A 28 -7.908 -6.713 3.508 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -6.150 -7.753 1.600 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -7.815 -8.261 1.799 1.00 0.00 H new ATOM 445 N ARG A 29 -8.133 -5.589 0.314 1.00 0.00 N ATOM 446 CA ARG A 29 -8.522 -4.894 -0.961 1.00 0.00 C ATOM 447 C ARG A 29 -7.554 -3.772 -1.312 1.00 0.00 C ATOM 448 O ARG A 29 -7.942 -2.768 -1.879 1.00 0.00 O ATOM 449 CB ARG A 29 -9.925 -4.292 -0.773 1.00 0.00 C ATOM 450 CG ARG A 29 -10.908 -5.406 -0.382 1.00 0.00 C ATOM 451 CD ARG A 29 -10.954 -6.476 -1.488 1.00 0.00 C ATOM 452 NE ARG A 29 -12.280 -7.156 -1.450 1.00 0.00 N ATOM 453 CZ ARG A 29 -12.646 -7.905 -2.459 1.00 0.00 C ATOM 454 NH1 ARG A 29 -12.846 -7.345 -3.620 1.00 0.00 N ATOM 455 NH2 ARG A 29 -12.797 -9.187 -2.270 1.00 0.00 N ATOM 0 H ARG A 29 -8.367 -5.088 1.171 1.00 0.00 H new ATOM 0 HA ARG A 29 -8.503 -5.623 -1.771 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -9.903 -3.523 -0.000 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -10.252 -3.809 -1.694 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -10.602 -5.858 0.561 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -11.903 -4.988 -0.227 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -10.794 -6.016 -2.463 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -10.154 -7.202 -1.343 1.00 0.00 H new ATOM 0 HE ARG A 29 -12.896 -7.039 -0.646 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -12.717 -6.339 -3.730 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -13.132 -7.913 -4.418 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -12.630 -9.590 -1.348 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -13.082 -9.787 -3.044 1.00 0.00 H new ATOM 469 N VAL A 30 -6.310 -3.956 -0.969 1.00 0.00 N ATOM 470 CA VAL A 30 -5.292 -2.905 -1.280 1.00 0.00 C ATOM 471 C VAL A 30 -4.768 -3.111 -2.703 1.00 0.00 C ATOM 472 O VAL A 30 -4.480 -4.221 -3.101 1.00 0.00 O ATOM 473 CB VAL A 30 -4.122 -3.037 -0.248 1.00 0.00 C ATOM 474 CG1 VAL A 30 -2.828 -2.428 -0.816 1.00 0.00 C ATOM 475 CG2 VAL A 30 -4.497 -2.276 1.027 1.00 0.00 C ATOM 0 H VAL A 30 -5.952 -4.782 -0.490 1.00 0.00 H new ATOM 0 HA VAL A 30 -5.733 -1.911 -1.212 1.00 0.00 H new ATOM 0 HB VAL A 30 -3.958 -4.094 -0.036 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -2.026 -2.529 -0.084 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -2.551 -2.950 -1.732 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -2.988 -1.372 -1.035 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -3.688 -2.362 1.753 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -4.661 -1.225 0.789 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -5.409 -2.699 1.448 1.00 0.00 H new ATOM 485 N LEU A 31 -4.652 -2.029 -3.447 1.00 0.00 N ATOM 486 CA LEU A 31 -4.144 -2.151 -4.863 1.00 0.00 C ATOM 487 C LEU A 31 -2.689 -1.698 -4.974 1.00 0.00 C ATOM 488 O LEU A 31 -2.111 -1.200 -4.027 1.00 0.00 O ATOM 489 CB LEU A 31 -5.006 -1.238 -5.769 1.00 0.00 C ATOM 490 CG LEU A 31 -6.273 -1.980 -6.198 1.00 0.00 C ATOM 491 CD1 LEU A 31 -7.152 -2.254 -4.973 1.00 0.00 C ATOM 492 CD2 LEU A 31 -7.037 -1.101 -7.190 1.00 0.00 C ATOM 0 H LEU A 31 -4.882 -1.082 -3.144 1.00 0.00 H new ATOM 0 HA LEU A 31 -4.208 -3.196 -5.166 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -5.271 -0.326 -5.234 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -4.434 -0.938 -6.647 1.00 0.00 H new ATOM 0 HG LEU A 31 -6.009 -2.930 -6.663 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -8.053 -2.783 -5.283 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -6.600 -2.865 -4.259 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -7.428 -1.309 -4.505 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -7.945 -1.615 -7.507 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -7.302 -0.158 -6.712 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -6.410 -0.903 -8.059 1.00 0.00 H new ATOM 504 N LYS A 32 -2.127 -1.889 -6.140 1.00 0.00 N ATOM 505 CA LYS A 32 -0.723 -1.480 -6.346 1.00 0.00 C ATOM 506 C LYS A 32 -0.638 0.035 -6.421 1.00 0.00 C ATOM 507 O LYS A 32 0.299 0.629 -5.929 1.00 0.00 O ATOM 508 CB LYS A 32 -0.228 -2.073 -7.672 1.00 0.00 C ATOM 509 CG LYS A 32 1.271 -1.801 -7.815 1.00 0.00 C ATOM 510 CD LYS A 32 1.835 -2.668 -8.943 1.00 0.00 C ATOM 511 CE LYS A 32 3.318 -2.347 -9.128 1.00 0.00 C ATOM 512 NZ LYS A 32 3.487 -1.016 -9.780 1.00 0.00 N ATOM 0 H LYS A 32 -2.584 -2.309 -6.949 1.00 0.00 H new ATOM 0 HA LYS A 32 -0.111 -1.837 -5.518 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -0.419 -3.146 -7.699 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -0.771 -1.631 -8.507 1.00 0.00 H new ATOM 0 HG2 LYS A 32 1.442 -0.746 -8.031 1.00 0.00 H new ATOM 0 HG3 LYS A 32 1.784 -2.022 -6.879 1.00 0.00 H new ATOM 0 HD2 LYS A 32 1.706 -3.724 -8.706 1.00 0.00 H new ATOM 0 HD3 LYS A 32 1.291 -2.480 -9.869 1.00 0.00 H new ATOM 0 HE2 LYS A 32 3.820 -2.351 -8.161 1.00 0.00 H new ATOM 0 HE3 LYS A 32 3.790 -3.119 -9.736 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 4.467 -0.914 -10.112 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 2.837 -0.941 -10.589 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 3.274 -0.264 -9.094 1.00 0.00 H new ATOM 526 N GLU A 33 -1.623 0.636 -7.044 1.00 0.00 N ATOM 527 CA GLU A 33 -1.609 2.113 -7.153 1.00 0.00 C ATOM 528 C GLU A 33 -1.967 2.710 -5.808 1.00 0.00 C ATOM 529 O GLU A 33 -1.866 3.901 -5.592 1.00 0.00 O ATOM 530 CB GLU A 33 -2.658 2.546 -8.203 1.00 0.00 C ATOM 531 CG GLU A 33 -4.077 2.217 -7.692 1.00 0.00 C ATOM 532 CD GLU A 33 -4.584 3.357 -6.798 1.00 0.00 C ATOM 533 OE1 GLU A 33 -4.590 4.472 -7.295 1.00 0.00 O ATOM 534 OE2 GLU A 33 -4.934 3.046 -5.674 1.00 0.00 O ATOM 0 H GLU A 33 -2.422 0.169 -7.473 1.00 0.00 H new ATOM 0 HA GLU A 33 -0.620 2.458 -7.455 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -2.571 3.615 -8.398 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -2.474 2.033 -9.147 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -4.753 2.075 -8.535 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -4.064 1.282 -7.132 1.00 0.00 H new ATOM 541 N ASP A 34 -2.385 1.847 -4.926 1.00 0.00 N ATOM 542 CA ASP A 34 -2.767 2.283 -3.577 1.00 0.00 C ATOM 543 C ASP A 34 -1.533 2.788 -2.835 1.00 0.00 C ATOM 544 O ASP A 34 -1.477 3.924 -2.397 1.00 0.00 O ATOM 545 CB ASP A 34 -3.339 1.034 -2.855 1.00 0.00 C ATOM 546 CG ASP A 34 -4.407 1.434 -1.849 1.00 0.00 C ATOM 547 OD1 ASP A 34 -4.164 2.407 -1.158 1.00 0.00 O ATOM 548 OD2 ASP A 34 -5.409 0.728 -1.824 1.00 0.00 O ATOM 0 H ASP A 34 -2.476 0.845 -5.096 1.00 0.00 H new ATOM 0 HA ASP A 34 -3.500 3.089 -3.611 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -3.762 0.347 -3.588 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -2.535 0.502 -2.346 1.00 0.00 H new ATOM 553 N ILE A 35 -0.564 1.923 -2.716 1.00 0.00 N ATOM 554 CA ILE A 35 0.671 2.302 -2.021 1.00 0.00 C ATOM 555 C ILE A 35 1.497 3.263 -2.866 1.00 0.00 C ATOM 556 O ILE A 35 2.125 4.168 -2.350 1.00 0.00 O ATOM 557 CB ILE A 35 1.476 1.030 -1.769 1.00 0.00 C ATOM 558 CG1 ILE A 35 0.548 -0.055 -1.228 1.00 0.00 C ATOM 559 CG2 ILE A 35 2.570 1.345 -0.723 1.00 0.00 C ATOM 560 CD1 ILE A 35 1.363 -1.200 -0.623 1.00 0.00 C ATOM 0 H ILE A 35 -0.586 0.969 -3.076 1.00 0.00 H new ATOM 0 HA ILE A 35 0.424 2.802 -1.084 1.00 0.00 H new ATOM 0 HB ILE A 35 1.933 0.681 -2.695 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -0.114 0.367 -0.472 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -0.085 -0.435 -2.030 1.00 0.00 H new ATOM 0 HG21 ILE A 35 3.157 0.447 -0.529 1.00 0.00 H new ATOM 0 HG22 ILE A 35 3.223 2.130 -1.104 1.00 0.00 H new ATOM 0 HG23 ILE A 35 2.102 1.680 0.203 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.687 -1.966 -0.242 1.00 0.00 H new ATOM 0 HD12 ILE A 35 2.007 -1.633 -1.389 1.00 0.00 H new ATOM 0 HD13 ILE A 35 1.976 -0.818 0.193 1.00 0.00 H new ATOM 572 N ASP A 36 1.492 3.051 -4.157 1.00 0.00 N ATOM 573 CA ASP A 36 2.273 3.952 -5.039 1.00 0.00 C ATOM 574 C ASP A 36 2.004 5.405 -4.678 1.00 0.00 C ATOM 575 O ASP A 36 2.902 6.220 -4.646 1.00 0.00 O ATOM 576 CB ASP A 36 1.835 3.715 -6.489 1.00 0.00 C ATOM 577 CG ASP A 36 2.831 4.389 -7.435 1.00 0.00 C ATOM 578 OD1 ASP A 36 3.957 3.917 -7.461 1.00 0.00 O ATOM 579 OD2 ASP A 36 2.414 5.341 -8.074 1.00 0.00 O ATOM 0 H ASP A 36 0.986 2.301 -4.629 1.00 0.00 H new ATOM 0 HA ASP A 36 3.336 3.744 -4.917 1.00 0.00 H new ATOM 0 HB2 ASP A 36 1.786 2.646 -6.696 1.00 0.00 H new ATOM 0 HB3 ASP A 36 0.835 4.117 -6.649 1.00 0.00 H new ATOM 584 N ALA A 37 0.761 5.694 -4.409 1.00 0.00 N ATOM 585 CA ALA A 37 0.397 7.079 -4.047 1.00 0.00 C ATOM 586 C ALA A 37 0.888 7.411 -2.643 1.00 0.00 C ATOM 587 O ALA A 37 1.294 8.524 -2.372 1.00 0.00 O ATOM 588 CB ALA A 37 -1.134 7.202 -4.078 1.00 0.00 C ATOM 0 H ALA A 37 -0.012 5.028 -4.426 1.00 0.00 H new ATOM 0 HA ALA A 37 0.858 7.769 -4.754 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -1.423 8.219 -3.813 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -1.497 6.971 -5.079 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -1.570 6.503 -3.364 1.00 0.00 H new ATOM 594 N PHE A 38 0.844 6.434 -1.767 1.00 0.00 N ATOM 595 CA PHE A 38 1.308 6.675 -0.374 1.00 0.00 C ATOM 596 C PHE A 38 2.595 7.476 -0.351 1.00 0.00 C ATOM 597 O PHE A 38 2.610 8.631 0.027 1.00 0.00 O ATOM 598 CB PHE A 38 1.594 5.335 0.293 1.00 0.00 C ATOM 599 CG PHE A 38 1.894 5.587 1.756 1.00 0.00 C ATOM 600 CD1 PHE A 38 0.861 5.774 2.637 1.00 0.00 C ATOM 601 CD2 PHE A 38 3.201 5.618 2.224 1.00 0.00 C ATOM 602 CE1 PHE A 38 1.109 5.983 3.973 1.00 0.00 C ATOM 603 CE2 PHE A 38 3.451 5.829 3.564 1.00 0.00 C ATOM 604 CZ PHE A 38 2.404 6.012 4.438 1.00 0.00 C ATOM 0 H PHE A 38 0.509 5.490 -1.959 1.00 0.00 H new ATOM 0 HA PHE A 38 0.527 7.228 0.147 1.00 0.00 H new ATOM 0 HB2 PHE A 38 0.737 4.669 0.190 1.00 0.00 H new ATOM 0 HB3 PHE A 38 2.439 4.844 -0.189 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -0.158 5.757 2.278 1.00 0.00 H new ATOM 0 HD2 PHE A 38 4.023 5.477 1.538 1.00 0.00 H new ATOM 0 HE1 PHE A 38 0.287 6.125 4.658 1.00 0.00 H new ATOM 0 HE2 PHE A 38 4.468 5.851 3.927 1.00 0.00 H new ATOM 0 HZ PHE A 38 2.598 6.178 5.487 1.00 0.00 H new ATOM 614 N LEU A 39 3.654 6.844 -0.762 1.00 0.00 N ATOM 615 CA LEU A 39 4.955 7.536 -0.777 1.00 0.00 C ATOM 616 C LEU A 39 4.982 8.616 -1.856 1.00 0.00 C ATOM 617 O LEU A 39 5.152 9.782 -1.565 1.00 0.00 O ATOM 618 CB LEU A 39 6.045 6.488 -1.066 1.00 0.00 C ATOM 619 CG LEU A 39 7.417 7.175 -1.218 1.00 0.00 C ATOM 620 CD1 LEU A 39 7.701 8.053 0.017 1.00 0.00 C ATOM 621 CD2 LEU A 39 8.498 6.096 -1.328 1.00 0.00 C ATOM 0 H LEU A 39 3.669 5.877 -1.087 1.00 0.00 H new ATOM 0 HA LEU A 39 5.126 8.018 0.185 1.00 0.00 H new ATOM 0 HB2 LEU A 39 6.083 5.759 -0.256 1.00 0.00 H new ATOM 0 HB3 LEU A 39 5.801 5.941 -1.977 1.00 0.00 H new ATOM 0 HG LEU A 39 7.417 7.801 -2.110 1.00 0.00 H new ATOM 0 HD11 LEU A 39 8.672 8.536 -0.095 1.00 0.00 H new ATOM 0 HD12 LEU A 39 6.926 8.814 0.109 1.00 0.00 H new ATOM 0 HD13 LEU A 39 7.707 7.431 0.912 1.00 0.00 H new ATOM 0 HD21 LEU A 39 9.474 6.569 -1.436 1.00 0.00 H new ATOM 0 HD22 LEU A 39 8.490 5.480 -0.429 1.00 0.00 H new ATOM 0 HD23 LEU A 39 8.300 5.470 -2.198 1.00 0.00 H new