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+ -151:sc= -1.25 (180deg=-1.79) 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= -1.66! K(o=-1.7!,f=-0.025) USER MOD Single : A 24 THR OG1 : rot 92:sc= -2.62! USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -3.17 K(o=-3.2,f=-11!) USER MOD Single : A 32 LYS NZ :NH3+ 161:sc= -0.809 (180deg=-0.95) USER MOD ----------------------------------------------------------------- ATOM 72 N VAL A 7 2.507 -6.614 -4.567 1.00 0.00 N ATOM 73 CA VAL A 7 1.890 -5.445 -3.855 1.00 0.00 C ATOM 74 C VAL A 7 2.569 -5.209 -2.512 1.00 0.00 C ATOM 75 O VAL A 7 3.261 -4.231 -2.329 1.00 0.00 O ATOM 76 CB VAL A 7 0.408 -5.757 -3.609 1.00 0.00 C ATOM 77 CG1 VAL A 7 -0.246 -4.573 -2.889 1.00 0.00 C ATOM 78 CG2 VAL A 7 -0.282 -5.976 -4.956 1.00 0.00 C ATOM 0 HA VAL A 7 2.008 -4.552 -4.468 1.00 0.00 H new ATOM 0 HB VAL A 7 0.314 -6.652 -2.995 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -1.299 -4.791 -2.713 1.00 0.00 H new ATOM 0 HG12 VAL A 7 0.255 -4.406 -1.935 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.159 -3.679 -3.506 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -1.336 -6.199 -4.793 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -0.191 -5.075 -5.562 1.00 0.00 H new ATOM 0 HG23 VAL A 7 0.189 -6.811 -5.475 1.00 0.00 H new ATOM 88 N ARG A 8 2.365 -6.105 -1.595 1.00 0.00 N ATOM 89 CA ARG A 8 2.999 -5.930 -0.268 1.00 0.00 C ATOM 90 C ARG A 8 4.519 -5.882 -0.382 1.00 0.00 C ATOM 91 O ARG A 8 5.156 -5.033 0.206 1.00 0.00 O ATOM 92 CB ARG A 8 2.619 -7.119 0.617 1.00 0.00 C ATOM 93 CG ARG A 8 3.101 -6.839 2.040 1.00 0.00 C ATOM 94 CD ARG A 8 2.654 -7.979 2.954 1.00 0.00 C ATOM 95 NE ARG A 8 1.167 -8.041 2.963 1.00 0.00 N ATOM 96 CZ ARG A 8 0.567 -8.814 3.826 1.00 0.00 C ATOM 97 NH1 ARG A 8 1.138 -9.935 4.171 1.00 0.00 N ATOM 98 NH2 ARG A 8 -0.585 -8.441 4.316 1.00 0.00 N ATOM 0 H ARG A 8 1.793 -6.942 -1.705 1.00 0.00 H new ATOM 0 HA ARG A 8 2.650 -4.990 0.159 1.00 0.00 H new ATOM 0 HB2 ARG A 8 1.540 -7.270 0.606 1.00 0.00 H new ATOM 0 HB3 ARG A 8 3.073 -8.034 0.237 1.00 0.00 H new ATOM 0 HG2 ARG A 8 4.187 -6.747 2.058 1.00 0.00 H new ATOM 0 HG3 ARG A 8 2.695 -5.892 2.395 1.00 0.00 H new ATOM 0 HD2 ARG A 8 3.068 -8.925 2.605 1.00 0.00 H new ATOM 0 HD3 ARG A 8 3.030 -7.820 3.965 1.00 0.00 H new ATOM 0 HE ARG A 8 0.623 -7.486 2.302 1.00 0.00 H new ATOM 0 HH11 ARG A 8 2.038 -10.194 3.767 1.00 0.00 H new ATOM 0 HH12 ARG A 8 0.684 -10.552 4.844 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -1.002 -7.557 4.023 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -1.068 -9.033 4.992 1.00 0.00 H new ATOM 112 N LYS A 9 5.075 -6.788 -1.143 1.00 0.00 N ATOM 113 CA LYS A 9 6.541 -6.803 -1.298 1.00 0.00 C ATOM 114 C LYS A 9 7.049 -5.434 -1.719 1.00 0.00 C ATOM 115 O LYS A 9 8.057 -4.972 -1.232 1.00 0.00 O ATOM 116 CB LYS A 9 6.898 -7.829 -2.383 1.00 0.00 C ATOM 117 CG LYS A 9 6.184 -9.181 -2.111 1.00 0.00 C ATOM 118 CD LYS A 9 6.565 -9.747 -0.722 1.00 0.00 C ATOM 119 CE LYS A 9 8.093 -9.827 -0.579 1.00 0.00 C ATOM 120 NZ LYS A 9 8.719 -10.314 -1.844 1.00 0.00 N ATOM 0 H LYS A 9 4.572 -7.511 -1.658 1.00 0.00 H new ATOM 0 HA LYS A 9 7.004 -7.066 -0.347 1.00 0.00 H new ATOM 0 HB2 LYS A 9 6.607 -7.448 -3.362 1.00 0.00 H new ATOM 0 HB3 LYS A 9 7.977 -7.980 -2.408 1.00 0.00 H new ATOM 0 HG2 LYS A 9 5.104 -9.042 -2.166 1.00 0.00 H new ATOM 0 HG3 LYS A 9 6.453 -9.899 -2.885 1.00 0.00 H new ATOM 0 HD2 LYS A 9 6.152 -9.112 0.062 1.00 0.00 H new ATOM 0 HD3 LYS A 9 6.129 -10.738 -0.593 1.00 0.00 H new ATOM 0 HE2 LYS A 9 8.491 -8.844 -0.326 1.00 0.00 H new ATOM 0 HE3 LYS A 9 8.351 -10.497 0.241 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 9.602 -10.817 -1.623 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 8.064 -10.960 -2.329 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 8.927 -9.504 -2.462 1.00 0.00 H new ATOM 134 N TYR A 10 6.349 -4.805 -2.619 1.00 0.00 N ATOM 135 CA TYR A 10 6.795 -3.476 -3.061 1.00 0.00 C ATOM 136 C TYR A 10 6.878 -2.545 -1.851 1.00 0.00 C ATOM 137 O TYR A 10 7.849 -1.841 -1.663 1.00 0.00 O ATOM 138 CB TYR A 10 5.757 -2.952 -4.083 1.00 0.00 C ATOM 139 CG TYR A 10 5.777 -1.427 -4.133 1.00 0.00 C ATOM 140 CD1 TYR A 10 6.630 -0.764 -4.983 1.00 0.00 C ATOM 141 CD2 TYR A 10 4.941 -0.702 -3.320 1.00 0.00 C ATOM 142 CE1 TYR A 10 6.646 0.615 -5.020 1.00 0.00 C ATOM 143 CE2 TYR A 10 4.952 0.671 -3.350 1.00 0.00 C ATOM 144 CZ TYR A 10 5.806 1.346 -4.202 1.00 0.00 C ATOM 145 OH TYR A 10 5.817 2.726 -4.238 1.00 0.00 O ATOM 0 H TYR A 10 5.498 -5.156 -3.058 1.00 0.00 H new ATOM 0 HA TYR A 10 7.781 -3.522 -3.524 1.00 0.00 H new ATOM 0 HB2 TYR A 10 5.975 -3.357 -5.071 1.00 0.00 H new ATOM 0 HB3 TYR A 10 4.761 -3.299 -3.809 1.00 0.00 H new ATOM 0 HD1 TYR A 10 7.292 -1.326 -5.626 1.00 0.00 H new ATOM 0 HD2 TYR A 10 4.268 -1.217 -2.650 1.00 0.00 H new ATOM 0 HE1 TYR A 10 7.319 1.126 -5.692 1.00 0.00 H new ATOM 0 HE2 TYR A 10 4.289 1.227 -2.704 1.00 0.00 H new ATOM 0 HH TYR A 10 5.162 3.075 -3.598 1.00 0.00 H new ATOM 155 N ALA A 11 5.856 -2.568 -1.066 1.00 0.00 N ATOM 156 CA ALA A 11 5.827 -1.712 0.134 1.00 0.00 C ATOM 157 C ALA A 11 7.093 -1.889 0.953 1.00 0.00 C ATOM 158 O ALA A 11 7.696 -0.932 1.398 1.00 0.00 O ATOM 159 CB ALA A 11 4.621 -2.140 0.990 1.00 0.00 C ATOM 0 H ALA A 11 5.029 -3.149 -1.204 1.00 0.00 H new ATOM 0 HA ALA A 11 5.752 -0.667 -0.168 1.00 0.00 H new ATOM 0 HB1 ALA A 11 4.574 -1.522 1.887 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.704 -2.015 0.415 1.00 0.00 H new ATOM 0 HB3 ALA A 11 4.730 -3.186 1.275 1.00 0.00 H new ATOM 165 N ARG A 12 7.464 -3.114 1.133 1.00 0.00 N ATOM 166 CA ARG A 12 8.681 -3.406 1.917 1.00 0.00 C ATOM 167 C ARG A 12 9.890 -2.695 1.328 1.00 0.00 C ATOM 168 O ARG A 12 10.710 -2.159 2.046 1.00 0.00 O ATOM 169 CB ARG A 12 8.926 -4.922 1.872 1.00 0.00 C ATOM 170 CG ARG A 12 7.689 -5.670 2.405 1.00 0.00 C ATOM 171 CD ARG A 12 7.323 -5.166 3.812 1.00 0.00 C ATOM 172 NE ARG A 12 8.571 -4.847 4.569 1.00 0.00 N ATOM 173 CZ ARG A 12 8.536 -4.803 5.873 1.00 0.00 C ATOM 174 NH1 ARG A 12 7.550 -4.178 6.454 1.00 0.00 N ATOM 175 NH2 ARG A 12 9.488 -5.385 6.548 1.00 0.00 N ATOM 0 H ARG A 12 6.974 -3.931 0.769 1.00 0.00 H new ATOM 0 HA ARG A 12 8.540 -3.058 2.941 1.00 0.00 H new ATOM 0 HB2 ARG A 12 9.138 -5.235 0.850 1.00 0.00 H new ATOM 0 HB3 ARG A 12 9.801 -5.176 2.471 1.00 0.00 H new ATOM 0 HG2 ARG A 12 6.847 -5.522 1.728 1.00 0.00 H new ATOM 0 HG3 ARG A 12 7.889 -6.741 2.436 1.00 0.00 H new ATOM 0 HD2 ARG A 12 6.693 -4.280 3.740 1.00 0.00 H new ATOM 0 HD3 ARG A 12 6.747 -5.924 4.343 1.00 0.00 H new ATOM 0 HE ARG A 12 9.443 -4.665 4.071 1.00 0.00 H new ATOM 0 HH11 ARG A 12 6.824 -3.735 5.891 1.00 0.00 H new ATOM 0 HH12 ARG A 12 7.504 -4.132 7.472 1.00 0.00 H new ATOM 0 HH21 ARG A 12 10.243 -5.864 6.056 1.00 0.00 H new ATOM 0 HH22 ARG A 12 9.478 -5.361 7.568 1.00 0.00 H new ATOM 189 N GLU A 13 9.980 -2.705 0.032 1.00 0.00 N ATOM 190 CA GLU A 13 11.129 -2.034 -0.620 1.00 0.00 C ATOM 191 C GLU A 13 11.137 -0.542 -0.307 1.00 0.00 C ATOM 192 O GLU A 13 12.184 0.065 -0.190 1.00 0.00 O ATOM 193 CB GLU A 13 10.997 -2.224 -2.137 1.00 0.00 C ATOM 194 CG GLU A 13 11.087 -3.716 -2.464 1.00 0.00 C ATOM 195 CD GLU A 13 10.748 -3.930 -3.939 1.00 0.00 C ATOM 196 OE1 GLU A 13 9.945 -3.152 -4.427 1.00 0.00 O ATOM 197 OE2 GLU A 13 11.313 -4.858 -4.496 1.00 0.00 O ATOM 0 H GLU A 13 9.312 -3.146 -0.600 1.00 0.00 H new ATOM 0 HA GLU A 13 12.056 -2.469 -0.248 1.00 0.00 H new ATOM 0 HB2 GLU A 13 10.047 -1.819 -2.485 1.00 0.00 H new ATOM 0 HB3 GLU A 13 11.785 -1.677 -2.655 1.00 0.00 H new ATOM 0 HG2 GLU A 13 12.090 -4.087 -2.252 1.00 0.00 H new ATOM 0 HG3 GLU A 13 10.399 -4.280 -1.835 1.00 0.00 H new ATOM 204 N LYS A 14 9.963 0.027 -0.176 1.00 0.00 N ATOM 205 CA LYS A 14 9.875 1.490 0.133 1.00 0.00 C ATOM 206 C LYS A 14 9.684 1.721 1.630 1.00 0.00 C ATOM 207 O LYS A 14 9.585 2.846 2.079 1.00 0.00 O ATOM 208 CB LYS A 14 8.665 2.069 -0.625 1.00 0.00 C ATOM 209 CG LYS A 14 8.694 1.580 -2.084 1.00 0.00 C ATOM 210 CD LYS A 14 10.081 1.855 -2.694 1.00 0.00 C ATOM 211 CE LYS A 14 9.992 1.786 -4.222 1.00 0.00 C ATOM 212 NZ LYS A 14 11.357 1.721 -4.821 1.00 0.00 N ATOM 0 H LYS A 14 9.068 -0.453 -0.269 1.00 0.00 H new ATOM 0 HA LYS A 14 10.800 1.978 -0.174 1.00 0.00 H new ATOM 0 HB2 LYS A 14 7.738 1.758 -0.144 1.00 0.00 H new ATOM 0 HB3 LYS A 14 8.690 3.158 -0.594 1.00 0.00 H new ATOM 0 HG2 LYS A 14 8.473 0.514 -2.125 1.00 0.00 H new ATOM 0 HG3 LYS A 14 7.923 2.088 -2.664 1.00 0.00 H new ATOM 0 HD2 LYS A 14 10.438 2.837 -2.384 1.00 0.00 H new ATOM 0 HD3 LYS A 14 10.802 1.124 -2.328 1.00 0.00 H new ATOM 0 HE2 LYS A 14 9.415 0.910 -4.520 1.00 0.00 H new ATOM 0 HE3 LYS A 14 9.463 2.660 -4.601 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 11.280 1.675 -5.857 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 11.895 2.569 -4.552 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 11.849 0.874 -4.472 1.00 0.00 H new ATOM 226 N GLY A 15 9.638 0.650 2.375 1.00 0.00 N ATOM 227 CA GLY A 15 9.457 0.783 3.850 1.00 0.00 C ATOM 228 C GLY A 15 8.101 1.411 4.183 1.00 0.00 C ATOM 229 O GLY A 15 7.880 1.858 5.292 1.00 0.00 O ATOM 0 H GLY A 15 9.717 -0.306 2.029 1.00 0.00 H new ATOM 0 HA2 GLY A 15 9.532 -0.198 4.319 1.00 0.00 H new ATOM 0 HA3 GLY A 15 10.257 1.396 4.264 1.00 0.00 H new ATOM 233 N VAL A 16 7.221 1.438 3.219 1.00 0.00 N ATOM 234 CA VAL A 16 5.880 2.034 3.471 1.00 0.00 C ATOM 235 C VAL A 16 4.967 1.023 4.161 1.00 0.00 C ATOM 236 O VAL A 16 4.746 -0.062 3.659 1.00 0.00 O ATOM 237 CB VAL A 16 5.260 2.430 2.110 1.00 0.00 C ATOM 238 CG1 VAL A 16 3.782 2.800 2.299 1.00 0.00 C ATOM 239 CG2 VAL A 16 6.005 3.645 1.555 1.00 0.00 C ATOM 0 H VAL A 16 7.371 1.077 2.277 1.00 0.00 H new ATOM 0 HA VAL A 16 5.986 2.906 4.117 1.00 0.00 H new ATOM 0 HB VAL A 16 5.341 1.590 1.420 1.00 0.00 H new ATOM 0 HG11 VAL A 16 3.351 3.078 1.337 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.242 1.945 2.705 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.703 3.640 2.989 1.00 0.00 H new ATOM 0 HG21 VAL A 16 5.573 3.930 0.596 1.00 0.00 H new ATOM 0 HG22 VAL A 16 5.916 4.477 2.254 1.00 0.00 H new ATOM 0 HG23 VAL A 16 7.057 3.396 1.419 1.00 0.00 H new ATOM 249 N ASP A 17 4.449 1.400 5.299 1.00 0.00 N ATOM 250 CA ASP A 17 3.551 0.472 6.028 1.00 0.00 C ATOM 251 C ASP A 17 2.179 0.435 5.364 1.00 0.00 C ATOM 252 O ASP A 17 1.400 1.362 5.482 1.00 0.00 O ATOM 253 CB ASP A 17 3.402 0.974 7.470 1.00 0.00 C ATOM 254 CG ASP A 17 2.389 0.099 8.214 1.00 0.00 C ATOM 255 OD1 ASP A 17 2.014 -0.907 7.637 1.00 0.00 O ATOM 256 OD2 ASP A 17 2.047 0.488 9.319 1.00 0.00 O ATOM 0 H ASP A 17 4.609 2.302 5.748 1.00 0.00 H new ATOM 0 HA ASP A 17 3.974 -0.532 6.014 1.00 0.00 H new ATOM 0 HB2 ASP A 17 4.366 0.945 7.978 1.00 0.00 H new ATOM 0 HB3 ASP A 17 3.072 2.013 7.472 1.00 0.00 H new ATOM 261 N ILE A 18 1.913 -0.640 4.679 1.00 0.00 N ATOM 262 CA ILE A 18 0.603 -0.782 3.987 1.00 0.00 C ATOM 263 C ILE A 18 -0.555 -0.279 4.862 1.00 0.00 C ATOM 264 O ILE A 18 -1.456 0.379 4.390 1.00 0.00 O ATOM 265 CB ILE A 18 0.422 -2.288 3.648 1.00 0.00 C ATOM 266 CG1 ILE A 18 -0.513 -2.452 2.446 1.00 0.00 C ATOM 267 CG2 ILE A 18 -0.184 -3.050 4.857 1.00 0.00 C ATOM 268 CD1 ILE A 18 -0.506 -3.918 1.978 1.00 0.00 C ATOM 0 H ILE A 18 2.549 -1.430 4.568 1.00 0.00 H new ATOM 0 HA ILE A 18 0.592 -0.176 3.081 1.00 0.00 H new ATOM 0 HB ILE A 18 1.403 -2.700 3.413 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -1.525 -2.152 2.717 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -0.194 -1.799 1.633 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -0.303 -4.103 4.601 1.00 0.00 H new ATOM 0 HG22 ILE A 18 0.482 -2.959 5.715 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -1.156 -2.624 5.105 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -1.172 -4.030 1.123 1.00 0.00 H new ATOM 0 HD12 ILE A 18 0.506 -4.203 1.689 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -0.846 -4.561 2.790 1.00 0.00 H new ATOM 280 N ARG A 19 -0.495 -0.603 6.110 1.00 0.00 N ATOM 281 CA ARG A 19 -1.575 -0.164 7.041 1.00 0.00 C ATOM 282 C ARG A 19 -1.849 1.345 6.934 1.00 0.00 C ATOM 283 O ARG A 19 -2.972 1.755 6.723 1.00 0.00 O ATOM 284 CB ARG A 19 -1.132 -0.492 8.483 1.00 0.00 C ATOM 285 CG ARG A 19 -2.364 -0.505 9.403 1.00 0.00 C ATOM 286 CD ARG A 19 -1.956 -1.006 10.794 1.00 0.00 C ATOM 287 NE ARG A 19 -3.183 -1.387 11.554 1.00 0.00 N ATOM 288 CZ ARG A 19 -3.771 -2.525 11.297 1.00 0.00 C ATOM 289 NH1 ARG A 19 -3.164 -3.637 11.614 1.00 0.00 N ATOM 290 NH2 ARG A 19 -4.947 -2.516 10.729 1.00 0.00 N ATOM 0 H ARG A 19 0.251 -1.153 6.536 1.00 0.00 H new ATOM 0 HA ARG A 19 -2.493 -0.688 6.776 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -0.633 -1.461 8.511 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -0.411 0.248 8.831 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -2.788 0.496 9.475 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -3.137 -1.149 8.985 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -1.288 -1.863 10.704 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -1.409 -0.229 11.328 1.00 0.00 H new ATOM 0 HE ARG A 19 -3.559 -0.764 12.268 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -2.245 -3.608 12.055 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -3.609 -4.534 11.420 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -5.393 -1.629 10.493 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -5.420 -3.396 10.521 1.00 0.00 H new ATOM 304 N LEU A 20 -0.821 2.139 7.080 1.00 0.00 N ATOM 305 CA LEU A 20 -1.013 3.612 6.990 1.00 0.00 C ATOM 306 C LEU A 20 -1.661 4.019 5.673 1.00 0.00 C ATOM 307 O LEU A 20 -2.341 5.021 5.598 1.00 0.00 O ATOM 308 CB LEU A 20 0.364 4.290 7.068 1.00 0.00 C ATOM 309 CG LEU A 20 1.074 3.882 8.370 1.00 0.00 C ATOM 310 CD1 LEU A 20 2.505 4.454 8.361 1.00 0.00 C ATOM 311 CD2 LEU A 20 0.307 4.447 9.585 1.00 0.00 C ATOM 0 H LEU A 20 0.136 1.832 7.256 1.00 0.00 H new ATOM 0 HA LEU A 20 -1.664 3.918 7.809 1.00 0.00 H new ATOM 0 HB2 LEU A 20 0.969 4.004 6.208 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.249 5.373 7.030 1.00 0.00 H new ATOM 0 HG LEU A 20 1.106 2.795 8.441 1.00 0.00 H new ATOM 0 HD11 LEU A 20 3.016 4.170 9.281 1.00 0.00 H new ATOM 0 HD12 LEU A 20 3.050 4.057 7.505 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.462 5.541 8.291 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.815 4.155 10.504 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.272 5.535 9.520 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -0.709 4.051 9.590 1.00 0.00 H new ATOM 323 N VAL A 21 -1.440 3.239 4.661 1.00 0.00 N ATOM 324 CA VAL A 21 -2.037 3.573 3.345 1.00 0.00 C ATOM 325 C VAL A 21 -3.558 3.496 3.381 1.00 0.00 C ATOM 326 O VAL A 21 -4.125 2.643 4.027 1.00 0.00 O ATOM 327 CB VAL A 21 -1.521 2.567 2.306 1.00 0.00 C ATOM 328 CG1 VAL A 21 -1.869 3.068 0.901 1.00 0.00 C ATOM 329 CG2 VAL A 21 0.002 2.447 2.435 1.00 0.00 C ATOM 0 H VAL A 21 -0.876 2.390 4.686 1.00 0.00 H new ATOM 0 HA VAL A 21 -1.752 4.593 3.088 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.984 1.595 2.474 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.504 2.356 0.160 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -2.950 3.167 0.807 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.400 4.038 0.734 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.374 1.734 1.700 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.460 3.421 2.260 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.256 2.101 3.437 1.00 0.00 H new ATOM 339 N GLN A 22 -4.191 4.406 2.678 1.00 0.00 N ATOM 340 CA GLN A 22 -5.676 4.426 2.637 1.00 0.00 C ATOM 341 C GLN A 22 -6.156 4.762 1.228 1.00 0.00 C ATOM 342 O GLN A 22 -6.739 5.804 1.001 1.00 0.00 O ATOM 343 CB GLN A 22 -6.157 5.523 3.589 1.00 0.00 C ATOM 344 CG GLN A 22 -7.676 5.401 3.774 1.00 0.00 C ATOM 345 CD GLN A 22 -8.207 6.643 4.499 1.00 0.00 C ATOM 346 OE1 GLN A 22 -9.375 6.732 4.824 1.00 0.00 O ATOM 347 NE2 GLN A 22 -7.387 7.620 4.772 1.00 0.00 N ATOM 0 H GLN A 22 -3.735 5.136 2.131 1.00 0.00 H new ATOM 0 HA GLN A 22 -6.067 3.451 2.926 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -5.653 5.433 4.551 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -5.905 6.505 3.188 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -8.163 5.297 2.805 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -7.912 4.504 4.347 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -6.406 7.553 4.502 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -7.727 8.451 5.255 1.00 0.00 H new ATOM 356 N GLY A 23 -5.897 3.874 0.300 1.00 0.00 N ATOM 357 CA GLY A 23 -6.338 4.139 -1.102 1.00 0.00 C ATOM 358 C GLY A 23 -7.826 3.850 -1.255 1.00 0.00 C ATOM 359 O GLY A 23 -8.657 4.592 -0.771 1.00 0.00 O ATOM 0 H GLY A 23 -5.408 2.992 0.449 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -6.134 5.177 -1.364 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.768 3.518 -1.793 1.00 0.00 H new ATOM 363 N THR A 24 -8.140 2.772 -1.929 1.00 0.00 N ATOM 364 CA THR A 24 -9.565 2.421 -2.124 1.00 0.00 C ATOM 365 C THR A 24 -10.075 1.588 -0.951 1.00 0.00 C ATOM 366 O THR A 24 -11.076 1.915 -0.343 1.00 0.00 O ATOM 367 CB THR A 24 -9.670 1.605 -3.416 1.00 0.00 C ATOM 368 OG1 THR A 24 -8.436 0.932 -3.533 1.00 0.00 O ATOM 369 CG2 THR A 24 -9.721 2.532 -4.641 1.00 0.00 C ATOM 0 H THR A 24 -7.469 2.128 -2.348 1.00 0.00 H new ATOM 0 HA THR A 24 -10.168 3.327 -2.185 1.00 0.00 H new ATOM 0 HB THR A 24 -10.553 0.966 -3.381 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.502 0.051 -3.109 1.00 0.00 H new ATOM 0 HG21 THR A 24 -9.795 1.932 -5.548 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.590 3.186 -4.566 1.00 0.00 H new ATOM 0 HG23 THR A 24 -8.814 3.136 -4.679 1.00 0.00 H new ATOM 377 N GLY A 25 -9.373 0.520 -0.652 1.00 0.00 N ATOM 378 CA GLY A 25 -9.799 -0.359 0.486 1.00 0.00 C ATOM 379 C GLY A 25 -8.581 -0.809 1.298 1.00 0.00 C ATOM 380 O GLY A 25 -7.789 -1.606 0.838 1.00 0.00 O ATOM 0 H GLY A 25 -8.530 0.220 -1.142 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -10.494 0.180 1.130 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -10.330 -1.230 0.102 1.00 0.00 H new ATOM 384 N LYS A 26 -8.454 -0.281 2.490 1.00 0.00 N ATOM 385 CA LYS A 26 -7.298 -0.670 3.341 1.00 0.00 C ATOM 386 C LYS A 26 -7.533 -2.049 3.940 1.00 0.00 C ATOM 387 O LYS A 26 -7.595 -2.203 5.144 1.00 0.00 O ATOM 388 CB LYS A 26 -7.167 0.350 4.494 1.00 0.00 C ATOM 389 CG LYS A 26 -5.841 0.099 5.265 1.00 0.00 C ATOM 390 CD LYS A 26 -5.980 0.595 6.712 1.00 0.00 C ATOM 391 CE LYS A 26 -6.311 2.089 6.707 1.00 0.00 C ATOM 392 NZ LYS A 26 -6.279 2.633 8.096 1.00 0.00 N ATOM 0 H LYS A 26 -9.096 0.395 2.904 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.393 -0.687 2.734 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -7.182 1.365 4.098 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -8.016 0.259 5.171 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -5.600 -0.964 5.257 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -5.019 0.616 4.771 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -6.765 0.039 7.225 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -5.054 0.418 7.259 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -5.595 2.625 6.083 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -7.297 2.248 6.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -6.506 3.648 8.077 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -6.979 2.133 8.681 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -5.330 2.498 8.500 1.00 0.00 H new ATOM 406 N ASN A 27 -7.662 -3.029 3.093 1.00 0.00 N ATOM 407 CA ASN A 27 -7.894 -4.408 3.593 1.00 0.00 C ATOM 408 C ASN A 27 -7.369 -5.424 2.603 1.00 0.00 C ATOM 409 O ASN A 27 -6.562 -5.107 1.752 1.00 0.00 O ATOM 410 CB ASN A 27 -9.410 -4.611 3.756 1.00 0.00 C ATOM 411 CG ASN A 27 -10.099 -4.415 2.402 1.00 0.00 C ATOM 412 OD1 ASN A 27 -9.659 -3.644 1.575 1.00 0.00 O ATOM 413 ND2 ASN A 27 -11.184 -5.094 2.139 1.00 0.00 N ATOM 0 H ASN A 27 -7.617 -2.934 2.078 1.00 0.00 H new ATOM 0 HA ASN A 27 -7.376 -4.542 4.543 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -9.615 -5.611 4.139 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -9.806 -3.903 4.484 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -11.656 -4.974 1.243 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -11.559 -5.744 2.830 1.00 0.00 H new ATOM 420 N GLY A 28 -7.831 -6.627 2.726 1.00 0.00 N ATOM 421 CA GLY A 28 -7.364 -7.679 1.790 1.00 0.00 C ATOM 422 C GLY A 28 -7.617 -7.242 0.348 1.00 0.00 C ATOM 423 O GLY A 28 -7.200 -7.900 -0.584 1.00 0.00 O ATOM 0 H GLY A 28 -8.507 -6.929 3.428 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -6.301 -7.867 1.941 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -7.885 -8.615 1.992 1.00 0.00 H new ATOM 427 N ARG A 29 -8.303 -6.124 0.196 1.00 0.00 N ATOM 428 CA ARG A 29 -8.607 -5.607 -1.178 1.00 0.00 C ATOM 429 C ARG A 29 -7.789 -4.368 -1.501 1.00 0.00 C ATOM 430 O ARG A 29 -8.235 -3.500 -2.225 1.00 0.00 O ATOM 431 CB ARG A 29 -10.096 -5.236 -1.236 1.00 0.00 C ATOM 432 CG ARG A 29 -10.929 -6.410 -0.711 1.00 0.00 C ATOM 433 CD ARG A 29 -10.663 -7.655 -1.568 1.00 0.00 C ATOM 434 NE ARG A 29 -11.812 -8.591 -1.419 1.00 0.00 N ATOM 435 CZ ARG A 29 -11.751 -9.774 -1.965 1.00 0.00 C ATOM 436 NH1 ARG A 29 -11.434 -9.870 -3.227 1.00 0.00 N ATOM 437 NH2 ARG A 29 -12.014 -10.820 -1.231 1.00 0.00 N ATOM 0 H ARG A 29 -8.661 -5.554 0.962 1.00 0.00 H new ATOM 0 HA ARG A 29 -8.358 -6.382 -1.903 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -10.284 -4.345 -0.638 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -10.384 -4.999 -2.260 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -10.676 -6.612 0.330 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -11.989 -6.157 -0.738 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -10.537 -7.374 -2.614 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -9.738 -8.139 -1.255 1.00 0.00 H new ATOM 0 HE ARG A 29 -12.640 -8.309 -0.894 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -11.239 -9.028 -3.769 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -11.381 -10.787 -3.671 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -12.262 -10.704 -0.248 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -11.972 -11.754 -1.640 1.00 0.00 H new ATOM 451 N VAL A 30 -6.610 -4.303 -0.963 1.00 0.00 N ATOM 452 CA VAL A 30 -5.756 -3.120 -1.238 1.00 0.00 C ATOM 453 C VAL A 30 -5.303 -3.179 -2.700 1.00 0.00 C ATOM 454 O VAL A 30 -5.264 -4.243 -3.285 1.00 0.00 O ATOM 455 CB VAL A 30 -4.529 -3.161 -0.267 1.00 0.00 C ATOM 456 CG1 VAL A 30 -3.321 -2.428 -0.879 1.00 0.00 C ATOM 457 CG2 VAL A 30 -4.913 -2.464 1.050 1.00 0.00 C ATOM 0 H VAL A 30 -6.202 -5.009 -0.350 1.00 0.00 H new ATOM 0 HA VAL A 30 -6.301 -2.190 -1.077 1.00 0.00 H new ATOM 0 HB VAL A 30 -4.258 -4.202 -0.091 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -2.481 -2.470 -0.186 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -3.042 -2.907 -1.817 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -3.584 -1.387 -1.068 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -4.065 -2.487 1.734 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -5.188 -1.429 0.847 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -5.759 -2.982 1.503 1.00 0.00 H new ATOM 467 N LEU A 31 -4.965 -2.037 -3.270 1.00 0.00 N ATOM 468 CA LEU A 31 -4.514 -2.036 -4.710 1.00 0.00 C ATOM 469 C LEU A 31 -3.029 -1.770 -4.851 1.00 0.00 C ATOM 470 O LEU A 31 -2.341 -1.488 -3.890 1.00 0.00 O ATOM 471 CB LEU A 31 -5.262 -0.911 -5.445 1.00 0.00 C ATOM 472 CG LEU A 31 -6.754 -0.984 -5.121 1.00 0.00 C ATOM 473 CD1 LEU A 31 -7.468 0.138 -5.874 1.00 0.00 C ATOM 474 CD2 LEU A 31 -7.310 -2.341 -5.577 1.00 0.00 C ATOM 0 H LEU A 31 -4.981 -1.125 -2.813 1.00 0.00 H new ATOM 0 HA LEU A 31 -4.726 -3.021 -5.126 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -4.863 0.059 -5.147 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -5.109 -1.002 -6.520 1.00 0.00 H new ATOM 0 HG LEU A 31 -6.911 -0.875 -4.048 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -8.535 0.102 -5.655 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -7.065 1.101 -5.559 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -7.313 0.013 -6.946 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -8.374 -2.394 -5.346 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -7.166 -2.451 -6.652 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -6.785 -3.142 -5.057 1.00 0.00 H new ATOM 486 N LYS A 32 -2.560 -1.883 -6.063 1.00 0.00 N ATOM 487 CA LYS A 32 -1.131 -1.642 -6.319 1.00 0.00 C ATOM 488 C LYS A 32 -0.886 -0.147 -6.318 1.00 0.00 C ATOM 489 O LYS A 32 0.166 0.323 -5.927 1.00 0.00 O ATOM 490 CB LYS A 32 -0.787 -2.218 -7.709 1.00 0.00 C ATOM 491 CG LYS A 32 0.651 -1.831 -8.102 1.00 0.00 C ATOM 492 CD LYS A 32 1.625 -2.251 -6.984 1.00 0.00 C ATOM 493 CE LYS A 32 3.044 -2.361 -7.556 1.00 0.00 C ATOM 494 NZ LYS A 32 4.021 -2.642 -6.468 1.00 0.00 N ATOM 0 H LYS A 32 -3.114 -2.133 -6.882 1.00 0.00 H new ATOM 0 HA LYS A 32 -0.514 -2.115 -5.555 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -0.889 -3.303 -7.697 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -1.489 -1.840 -8.452 1.00 0.00 H new ATOM 0 HG2 LYS A 32 0.926 -2.317 -9.038 1.00 0.00 H new ATOM 0 HG3 LYS A 32 0.716 -0.756 -8.269 1.00 0.00 H new ATOM 0 HD2 LYS A 32 1.603 -1.521 -6.175 1.00 0.00 H new ATOM 0 HD3 LYS A 32 1.318 -3.207 -6.559 1.00 0.00 H new ATOM 0 HE2 LYS A 32 3.082 -3.155 -8.302 1.00 0.00 H new ATOM 0 HE3 LYS A 32 3.311 -1.434 -8.063 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 4.896 -3.027 -6.878 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 4.236 -1.761 -5.958 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 3.615 -3.334 -5.807 1.00 0.00 H new ATOM 508 N GLU A 33 -1.886 0.581 -6.756 1.00 0.00 N ATOM 509 CA GLU A 33 -1.758 2.053 -6.796 1.00 0.00 C ATOM 510 C GLU A 33 -2.062 2.622 -5.422 1.00 0.00 C ATOM 511 O GLU A 33 -1.936 3.809 -5.187 1.00 0.00 O ATOM 512 CB GLU A 33 -2.781 2.603 -7.805 1.00 0.00 C ATOM 513 CG GLU A 33 -2.733 1.756 -9.079 1.00 0.00 C ATOM 514 CD GLU A 33 -3.520 2.463 -10.186 1.00 0.00 C ATOM 515 OE1 GLU A 33 -3.158 3.593 -10.470 1.00 0.00 O ATOM 516 OE2 GLU A 33 -4.437 1.833 -10.685 1.00 0.00 O ATOM 0 H GLU A 33 -2.778 0.211 -7.084 1.00 0.00 H new ATOM 0 HA GLU A 33 -0.746 2.333 -7.090 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -3.783 2.580 -7.376 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -2.558 3.644 -8.037 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -1.699 1.606 -9.391 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -3.156 0.769 -8.890 1.00 0.00 H new ATOM 523 N ASP A 34 -2.466 1.751 -4.535 1.00 0.00 N ATOM 524 CA ASP A 34 -2.788 2.186 -3.175 1.00 0.00 C ATOM 525 C ASP A 34 -1.515 2.715 -2.508 1.00 0.00 C ATOM 526 O ASP A 34 -1.471 3.831 -2.020 1.00 0.00 O ATOM 527 CB ASP A 34 -3.320 0.932 -2.417 1.00 0.00 C ATOM 528 CG ASP A 34 -4.441 1.320 -1.453 1.00 0.00 C ATOM 529 OD1 ASP A 34 -4.184 2.187 -0.639 1.00 0.00 O ATOM 530 OD2 ASP A 34 -5.501 0.721 -1.594 1.00 0.00 O ATOM 0 H ASP A 34 -2.583 0.753 -4.711 1.00 0.00 H new ATOM 0 HA ASP A 34 -3.534 2.981 -3.167 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -3.687 0.197 -3.133 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -2.506 0.461 -1.866 1.00 0.00 H new ATOM 535 N ILE A 35 -0.491 1.894 -2.516 1.00 0.00 N ATOM 536 CA ILE A 35 0.782 2.307 -1.901 1.00 0.00 C ATOM 537 C ILE A 35 1.540 3.261 -2.820 1.00 0.00 C ATOM 538 O ILE A 35 2.163 4.198 -2.367 1.00 0.00 O ATOM 539 CB ILE A 35 1.634 1.057 -1.665 1.00 0.00 C ATOM 540 CG1 ILE A 35 0.750 -0.056 -1.121 1.00 0.00 C ATOM 541 CG2 ILE A 35 2.725 1.406 -0.627 1.00 0.00 C ATOM 542 CD1 ILE A 35 1.608 -1.194 -0.566 1.00 0.00 C ATOM 0 H ILE A 35 -0.495 0.959 -2.925 1.00 0.00 H new ATOM 0 HA ILE A 35 0.577 2.819 -0.961 1.00 0.00 H new ATOM 0 HB ILE A 35 2.093 0.726 -2.596 1.00 0.00 H new ATOM 0 HG12 ILE A 35 0.102 0.336 -0.337 1.00 0.00 H new ATOM 0 HG13 ILE A 35 0.101 -0.433 -1.911 1.00 0.00 H new ATOM 0 HG21 ILE A 35 3.345 0.529 -0.442 1.00 0.00 H new ATOM 0 HG22 ILE A 35 3.346 2.216 -1.010 1.00 0.00 H new ATOM 0 HG23 ILE A 35 2.254 1.720 0.305 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.962 -1.982 -0.181 1.00 0.00 H new ATOM 0 HD12 ILE A 35 2.237 -1.596 -1.360 1.00 0.00 H new ATOM 0 HD13 ILE A 35 2.238 -0.815 0.239 1.00 0.00 H new ATOM 554 N ASP A 36 1.479 3.006 -4.104 1.00 0.00 N ATOM 555 CA ASP A 36 2.196 3.900 -5.049 1.00 0.00 C ATOM 556 C ASP A 36 1.902 5.357 -4.711 1.00 0.00 C ATOM 557 O ASP A 36 2.783 6.197 -4.718 1.00 0.00 O ATOM 558 CB ASP A 36 1.696 3.604 -6.476 1.00 0.00 C ATOM 559 CG ASP A 36 2.711 4.141 -7.488 1.00 0.00 C ATOM 560 OD1 ASP A 36 3.866 3.774 -7.344 1.00 0.00 O ATOM 561 OD2 ASP A 36 2.275 4.888 -8.349 1.00 0.00 O ATOM 0 H ASP A 36 0.971 2.230 -4.528 1.00 0.00 H new ATOM 0 HA ASP A 36 3.270 3.726 -4.976 1.00 0.00 H new ATOM 0 HB2 ASP A 36 1.562 2.531 -6.612 1.00 0.00 H new ATOM 0 HB3 ASP A 36 0.723 4.069 -6.637 1.00 0.00 H new ATOM 566 N ALA A 37 0.658 5.620 -4.414 1.00 0.00 N ATOM 567 CA ALA A 37 0.262 7.003 -4.070 1.00 0.00 C ATOM 568 C ALA A 37 0.817 7.396 -2.708 1.00 0.00 C ATOM 569 O ALA A 37 1.208 8.526 -2.500 1.00 0.00 O ATOM 570 CB ALA A 37 -1.272 7.067 -4.018 1.00 0.00 C ATOM 0 H ALA A 37 -0.096 4.933 -4.396 1.00 0.00 H new ATOM 0 HA ALA A 37 0.657 7.688 -4.820 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -1.586 8.080 -3.765 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -1.681 6.792 -4.990 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -1.640 6.374 -3.261 1.00 0.00 H new ATOM 576 N PHE A 38 0.837 6.452 -1.795 1.00 0.00 N ATOM 577 CA PHE A 38 1.364 6.759 -0.437 1.00 0.00 C ATOM 578 C PHE A 38 2.628 7.596 -0.508 1.00 0.00 C ATOM 579 O PHE A 38 2.640 8.751 -0.136 1.00 0.00 O ATOM 580 CB PHE A 38 1.726 5.451 0.248 1.00 0.00 C ATOM 581 CG PHE A 38 2.088 5.749 1.685 1.00 0.00 C ATOM 582 CD1 PHE A 38 1.095 5.922 2.614 1.00 0.00 C ATOM 583 CD2 PHE A 38 3.414 5.831 2.081 1.00 0.00 C ATOM 584 CE1 PHE A 38 1.405 6.167 3.930 1.00 0.00 C ATOM 585 CE2 PHE A 38 3.727 6.078 3.400 1.00 0.00 C ATOM 586 CZ PHE A 38 2.721 6.246 4.325 1.00 0.00 C ATOM 0 H PHE A 38 0.514 5.495 -1.934 1.00 0.00 H new ATOM 0 HA PHE A 38 0.597 7.310 0.107 1.00 0.00 H new ATOM 0 HB2 PHE A 38 0.888 4.756 0.204 1.00 0.00 H new ATOM 0 HB3 PHE A 38 2.563 4.974 -0.263 1.00 0.00 H new ATOM 0 HD1 PHE A 38 0.060 5.865 2.309 1.00 0.00 H new ATOM 0 HD2 PHE A 38 4.203 5.701 1.355 1.00 0.00 H new ATOM 0 HE1 PHE A 38 0.615 6.298 4.655 1.00 0.00 H new ATOM 0 HE2 PHE A 38 4.760 6.140 3.708 1.00 0.00 H new ATOM 0 HZ PHE A 38 2.964 6.440 5.359 1.00 0.00 H new ATOM 596 N LEU A 39 3.672 6.985 -0.991 1.00 0.00 N ATOM 597 CA LEU A 39 4.952 7.706 -1.101 1.00 0.00 C ATOM 598 C LEU A 39 4.901 8.744 -2.221 1.00 0.00 C ATOM 599 O LEU A 39 4.947 9.932 -1.969 1.00 0.00 O ATOM 600 CB LEU A 39 6.047 6.672 -1.416 1.00 0.00 C ATOM 601 CG LEU A 39 7.446 7.326 -1.281 1.00 0.00 C ATOM 602 CD1 LEU A 39 7.884 7.333 0.194 1.00 0.00 C ATOM 603 CD2 LEU A 39 8.464 6.517 -2.094 1.00 0.00 C ATOM 0 H LEU A 39 3.687 6.017 -1.312 1.00 0.00 H new ATOM 0 HA LEU A 39 5.158 8.228 -0.167 1.00 0.00 H new ATOM 0 HB2 LEU A 39 5.965 5.824 -0.736 1.00 0.00 H new ATOM 0 HB3 LEU A 39 5.913 6.284 -2.426 1.00 0.00 H new ATOM 0 HG LEU A 39 7.396 8.350 -1.651 1.00 0.00 H new ATOM 0 HD11 LEU A 39 8.868 7.794 0.279 1.00 0.00 H new ATOM 0 HD12 LEU A 39 7.165 7.901 0.784 1.00 0.00 H new ATOM 0 HD13 LEU A 39 7.930 6.309 0.565 1.00 0.00 H new ATOM 0 HD21 LEU A 39 9.449 6.974 -2.001 1.00 0.00 H new ATOM 0 HD22 LEU A 39 8.501 5.495 -1.717 1.00 0.00 H new ATOM 0 HD23 LEU A 39 8.166 6.506 -3.142 1.00 0.00 H new