USER MOD reduce.3.24.130724 H: found=0, std=0, add=279, rem=0, adj=5 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+ 140:sc= -2.59! (180deg=-4.78!) 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= -1.05 K(o=-1,f=-0.0016) USER MOD Single : A 24 THR OG1 : rot -120:sc= -0.245 USER MOD Single : A 26 LYS NZ :NH3+ -130:sc= -0.592 (180deg=-4.34!) USER MOD Single : A 27 ASN : amide:sc= -3.55! C(o=-3.5!,f=-8.3!) USER MOD Single : A 32 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00378) USER MOD ----------------------------------------------------------------- ATOM 72 N VAL A 7 2.028 -6.411 -4.615 1.00 0.00 N ATOM 73 CA VAL A 7 1.473 -5.291 -3.798 1.00 0.00 C ATOM 74 C VAL A 7 2.227 -5.106 -2.474 1.00 0.00 C ATOM 75 O VAL A 7 3.063 -4.238 -2.349 1.00 0.00 O ATOM 76 CB VAL A 7 0.013 -5.640 -3.482 1.00 0.00 C ATOM 77 CG1 VAL A 7 -0.629 -4.494 -2.702 1.00 0.00 C ATOM 78 CG2 VAL A 7 -0.743 -5.845 -4.790 1.00 0.00 C ATOM 0 HA VAL A 7 1.569 -4.363 -4.362 1.00 0.00 H new ATOM 0 HB VAL A 7 -0.025 -6.551 -2.884 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -1.666 -4.743 -2.478 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -0.084 -4.337 -1.771 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.595 -3.583 -3.300 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -1.782 -6.094 -4.575 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -0.704 -4.929 -5.380 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -0.284 -6.659 -5.352 1.00 0.00 H new ATOM 88 N ARG A 8 1.924 -5.935 -1.520 1.00 0.00 N ATOM 89 CA ARG A 8 2.605 -5.822 -0.200 1.00 0.00 C ATOM 90 C ARG A 8 4.127 -5.793 -0.316 1.00 0.00 C ATOM 91 O ARG A 8 4.769 -4.919 0.224 1.00 0.00 O ATOM 92 CB ARG A 8 2.208 -7.028 0.653 1.00 0.00 C ATOM 93 CG ARG A 8 2.764 -6.837 2.064 1.00 0.00 C ATOM 94 CD ARG A 8 2.239 -7.956 2.961 1.00 0.00 C ATOM 95 NE ARG A 8 2.410 -9.256 2.254 1.00 0.00 N ATOM 96 CZ ARG A 8 3.614 -9.720 2.051 1.00 0.00 C ATOM 97 NH1 ARG A 8 4.470 -9.698 3.033 1.00 0.00 N ATOM 98 NH2 ARG A 8 3.918 -10.186 0.871 1.00 0.00 N ATOM 0 H ARG A 8 1.237 -6.685 -1.594 1.00 0.00 H new ATOM 0 HA ARG A 8 2.293 -4.880 0.251 1.00 0.00 H new ATOM 0 HB2 ARG A 8 1.123 -7.127 0.685 1.00 0.00 H new ATOM 0 HB3 ARG A 8 2.599 -7.946 0.214 1.00 0.00 H new ATOM 0 HG2 ARG A 8 3.854 -6.850 2.044 1.00 0.00 H new ATOM 0 HG3 ARG A 8 2.464 -5.866 2.459 1.00 0.00 H new ATOM 0 HD2 ARG A 8 2.780 -7.967 3.907 1.00 0.00 H new ATOM 0 HD3 ARG A 8 1.188 -7.790 3.197 1.00 0.00 H new ATOM 0 HE ARG A 8 1.595 -9.778 1.932 1.00 0.00 H new ATOM 0 HH11 ARG A 8 4.195 -9.323 3.941 1.00 0.00 H new ATOM 0 HH12 ARG A 8 5.415 -10.056 2.894 1.00 0.00 H new ATOM 0 HH21 ARG A 8 3.221 -10.184 0.127 1.00 0.00 H new ATOM 0 HH22 ARG A 8 4.853 -10.553 0.693 1.00 0.00 H new ATOM 112 N LYS A 9 4.680 -6.739 -1.010 1.00 0.00 N ATOM 113 CA LYS A 9 6.151 -6.761 -1.152 1.00 0.00 C ATOM 114 C LYS A 9 6.692 -5.413 -1.565 1.00 0.00 C ATOM 115 O LYS A 9 7.618 -4.907 -0.973 1.00 0.00 O ATOM 116 CB LYS A 9 6.511 -7.784 -2.222 1.00 0.00 C ATOM 117 CG LYS A 9 5.807 -7.432 -3.554 1.00 0.00 C ATOM 118 CD LYS A 9 5.593 -8.709 -4.363 1.00 0.00 C ATOM 119 CE LYS A 9 6.944 -9.393 -4.621 1.00 0.00 C ATOM 120 NZ LYS A 9 7.363 -10.193 -3.435 1.00 0.00 N ATOM 0 H LYS A 9 4.180 -7.493 -1.482 1.00 0.00 H new ATOM 0 HA LYS A 9 6.590 -7.020 -0.188 1.00 0.00 H new ATOM 0 HB2 LYS A 9 7.591 -7.805 -2.367 1.00 0.00 H new ATOM 0 HB3 LYS A 9 6.214 -8.781 -1.897 1.00 0.00 H new ATOM 0 HG2 LYS A 9 4.850 -6.948 -3.357 1.00 0.00 H new ATOM 0 HG3 LYS A 9 6.411 -6.724 -4.122 1.00 0.00 H new ATOM 0 HD2 LYS A 9 4.930 -9.385 -3.824 1.00 0.00 H new ATOM 0 HD3 LYS A 9 5.107 -8.474 -5.310 1.00 0.00 H new ATOM 0 HE2 LYS A 9 6.869 -10.040 -5.495 1.00 0.00 H new ATOM 0 HE3 LYS A 9 7.701 -8.642 -4.845 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 7.788 -11.088 -3.752 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 8.061 -9.655 -2.883 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 6.533 -10.395 -2.842 1.00 0.00 H new ATOM 134 N TYR A 10 6.114 -4.854 -2.567 1.00 0.00 N ATOM 135 CA TYR A 10 6.587 -3.540 -3.023 1.00 0.00 C ATOM 136 C TYR A 10 6.643 -2.562 -1.843 1.00 0.00 C ATOM 137 O TYR A 10 7.596 -1.831 -1.677 1.00 0.00 O ATOM 138 CB TYR A 10 5.596 -3.035 -4.093 1.00 0.00 C ATOM 139 CG TYR A 10 5.666 -1.517 -4.191 1.00 0.00 C ATOM 140 CD1 TYR A 10 4.918 -0.745 -3.341 1.00 0.00 C ATOM 141 CD2 TYR A 10 6.491 -0.910 -5.104 1.00 0.00 C ATOM 142 CE1 TYR A 10 4.989 0.623 -3.398 1.00 0.00 C ATOM 143 CE2 TYR A 10 6.566 0.466 -5.167 1.00 0.00 C ATOM 144 CZ TYR A 10 5.814 1.245 -4.312 1.00 0.00 C ATOM 145 OH TYR A 10 5.880 2.621 -4.374 1.00 0.00 O ATOM 0 H TYR A 10 5.334 -5.249 -3.092 1.00 0.00 H new ATOM 0 HA TYR A 10 7.591 -3.616 -3.441 1.00 0.00 H new ATOM 0 HB2 TYR A 10 5.832 -3.481 -5.059 1.00 0.00 H new ATOM 0 HB3 TYR A 10 4.583 -3.345 -3.838 1.00 0.00 H new ATOM 0 HD1 TYR A 10 4.267 -1.218 -2.620 1.00 0.00 H new ATOM 0 HD2 TYR A 10 7.084 -1.512 -5.776 1.00 0.00 H new ATOM 0 HE1 TYR A 10 4.394 1.219 -2.722 1.00 0.00 H new ATOM 0 HE2 TYR A 10 7.217 0.936 -5.889 1.00 0.00 H new ATOM 0 HH TYR A 10 6.512 2.887 -5.074 1.00 0.00 H new ATOM 155 N ALA A 11 5.620 -2.578 -1.058 1.00 0.00 N ATOM 156 CA ALA A 11 5.581 -1.671 0.108 1.00 0.00 C ATOM 157 C ALA A 11 6.840 -1.802 0.937 1.00 0.00 C ATOM 158 O ALA A 11 7.415 -0.822 1.364 1.00 0.00 O ATOM 159 CB ALA A 11 4.379 -2.057 0.983 1.00 0.00 C ATOM 0 H ALA A 11 4.805 -3.181 -1.171 1.00 0.00 H new ATOM 0 HA ALA A 11 5.499 -0.644 -0.247 1.00 0.00 H new ATOM 0 HB1 ALA A 11 4.333 -1.398 1.850 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.461 -1.959 0.404 1.00 0.00 H new ATOM 0 HB3 ALA A 11 4.489 -3.089 1.317 1.00 0.00 H new ATOM 165 N ARG A 12 7.245 -3.012 1.149 1.00 0.00 N ATOM 166 CA ARG A 12 8.466 -3.241 1.950 1.00 0.00 C ATOM 167 C ARG A 12 9.679 -2.571 1.317 1.00 0.00 C ATOM 168 O ARG A 12 10.478 -1.959 1.997 1.00 0.00 O ATOM 169 CB ARG A 12 8.730 -4.751 2.020 1.00 0.00 C ATOM 170 CG ARG A 12 7.593 -5.435 2.800 1.00 0.00 C ATOM 171 CD ARG A 12 7.590 -4.950 4.274 1.00 0.00 C ATOM 172 NE ARG A 12 7.190 -6.081 5.160 1.00 0.00 N ATOM 173 CZ ARG A 12 6.127 -6.784 4.872 1.00 0.00 C ATOM 174 NH1 ARG A 12 5.168 -6.226 4.185 1.00 0.00 N ATOM 175 NH2 ARG A 12 6.061 -8.022 5.280 1.00 0.00 N ATOM 0 H ARG A 12 6.784 -3.853 0.803 1.00 0.00 H new ATOM 0 HA ARG A 12 8.311 -2.817 2.942 1.00 0.00 H new ATOM 0 HB2 ARG A 12 8.797 -5.166 1.014 1.00 0.00 H new ATOM 0 HB3 ARG A 12 9.686 -4.942 2.508 1.00 0.00 H new ATOM 0 HG2 ARG A 12 6.634 -5.210 2.333 1.00 0.00 H new ATOM 0 HG3 ARG A 12 7.718 -6.517 2.765 1.00 0.00 H new ATOM 0 HD2 ARG A 12 8.579 -4.586 4.552 1.00 0.00 H new ATOM 0 HD3 ARG A 12 6.899 -4.116 4.394 1.00 0.00 H new ATOM 0 HE ARG A 12 7.744 -6.305 5.987 1.00 0.00 H new ATOM 0 HH11 ARG A 12 5.256 -5.256 3.882 1.00 0.00 H new ATOM 0 HH12 ARG A 12 4.331 -6.760 3.951 1.00 0.00 H new ATOM 0 HH21 ARG A 12 6.831 -8.425 5.814 1.00 0.00 H new ATOM 0 HH22 ARG A 12 5.239 -8.587 5.065 1.00 0.00 H new ATOM 189 N GLU A 13 9.795 -2.697 0.026 1.00 0.00 N ATOM 190 CA GLU A 13 10.954 -2.073 -0.666 1.00 0.00 C ATOM 191 C GLU A 13 11.054 -0.579 -0.358 1.00 0.00 C ATOM 192 O GLU A 13 12.043 -0.120 0.178 1.00 0.00 O ATOM 193 CB GLU A 13 10.773 -2.256 -2.181 1.00 0.00 C ATOM 194 CG GLU A 13 10.928 -3.737 -2.530 1.00 0.00 C ATOM 195 CD GLU A 13 10.866 -3.908 -4.049 1.00 0.00 C ATOM 196 OE1 GLU A 13 11.587 -3.173 -4.706 1.00 0.00 O ATOM 197 OE2 GLU A 13 10.103 -4.762 -4.468 1.00 0.00 O ATOM 0 H GLU A 13 9.143 -3.201 -0.576 1.00 0.00 H new ATOM 0 HA GLU A 13 11.867 -2.554 -0.316 1.00 0.00 H new ATOM 0 HB2 GLU A 13 9.790 -1.899 -2.488 1.00 0.00 H new ATOM 0 HB3 GLU A 13 11.511 -1.663 -2.722 1.00 0.00 H new ATOM 0 HG2 GLU A 13 11.877 -4.115 -2.148 1.00 0.00 H new ATOM 0 HG3 GLU A 13 10.139 -4.319 -2.055 1.00 0.00 H new ATOM 204 N LYS A 14 10.029 0.155 -0.702 1.00 0.00 N ATOM 205 CA LYS A 14 10.059 1.620 -0.434 1.00 0.00 C ATOM 206 C LYS A 14 9.834 1.920 1.048 1.00 0.00 C ATOM 207 O LYS A 14 9.625 3.056 1.428 1.00 0.00 O ATOM 208 CB LYS A 14 8.947 2.287 -1.258 1.00 0.00 C ATOM 209 CG LYS A 14 9.118 1.914 -2.743 1.00 0.00 C ATOM 210 CD LYS A 14 10.443 2.506 -3.280 1.00 0.00 C ATOM 211 CE LYS A 14 10.363 2.637 -4.807 1.00 0.00 C ATOM 212 NZ LYS A 14 11.719 2.877 -5.379 1.00 0.00 N ATOM 0 H LYS A 14 9.182 -0.193 -1.152 1.00 0.00 H new ATOM 0 HA LYS A 14 11.039 2.008 -0.712 1.00 0.00 H new ATOM 0 HB2 LYS A 14 7.970 1.963 -0.900 1.00 0.00 H new ATOM 0 HB3 LYS A 14 8.988 3.369 -1.136 1.00 0.00 H new ATOM 0 HG2 LYS A 14 9.120 0.830 -2.858 1.00 0.00 H new ATOM 0 HG3 LYS A 14 8.277 2.295 -3.323 1.00 0.00 H new ATOM 0 HD2 LYS A 14 10.627 3.482 -2.830 1.00 0.00 H new ATOM 0 HD3 LYS A 14 11.279 1.864 -3.003 1.00 0.00 H new ATOM 0 HE2 LYS A 14 9.936 1.730 -5.234 1.00 0.00 H new ATOM 0 HE3 LYS A 14 9.698 3.458 -5.074 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 11.649 2.964 -6.413 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 12.112 3.755 -4.984 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 12.343 2.080 -5.140 1.00 0.00 H new ATOM 226 N GLY A 15 9.880 0.898 1.853 1.00 0.00 N ATOM 227 CA GLY A 15 9.672 1.103 3.319 1.00 0.00 C ATOM 228 C GLY A 15 8.363 1.852 3.605 1.00 0.00 C ATOM 229 O GLY A 15 8.374 3.026 3.921 1.00 0.00 O ATOM 0 H GLY A 15 10.051 -0.066 1.566 1.00 0.00 H new ATOM 0 HA2 GLY A 15 9.657 0.137 3.823 1.00 0.00 H new ATOM 0 HA3 GLY A 15 10.511 1.664 3.731 1.00 0.00 H new ATOM 233 N VAL A 16 7.261 1.151 3.490 1.00 0.00 N ATOM 234 CA VAL A 16 5.935 1.791 3.750 1.00 0.00 C ATOM 235 C VAL A 16 4.965 0.759 4.333 1.00 0.00 C ATOM 236 O VAL A 16 4.884 -0.357 3.858 1.00 0.00 O ATOM 237 CB VAL A 16 5.372 2.329 2.405 1.00 0.00 C ATOM 238 CG1 VAL A 16 3.864 2.608 2.542 1.00 0.00 C ATOM 239 CG2 VAL A 16 6.081 3.640 2.043 1.00 0.00 C ATOM 0 H VAL A 16 7.223 0.166 3.228 1.00 0.00 H new ATOM 0 HA VAL A 16 6.053 2.608 4.462 1.00 0.00 H new ATOM 0 HB VAL A 16 5.540 1.583 1.628 1.00 0.00 H new ATOM 0 HG11 VAL A 16 3.476 2.985 1.596 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.346 1.686 2.805 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.701 3.351 3.323 1.00 0.00 H new ATOM 0 HG21 VAL A 16 5.687 4.018 1.100 1.00 0.00 H new ATOM 0 HG22 VAL A 16 5.909 4.375 2.829 1.00 0.00 H new ATOM 0 HG23 VAL A 16 7.151 3.459 1.943 1.00 0.00 H new ATOM 249 N ASP A 17 4.249 1.153 5.353 1.00 0.00 N ATOM 250 CA ASP A 17 3.280 0.211 5.978 1.00 0.00 C ATOM 251 C ASP A 17 1.961 0.194 5.211 1.00 0.00 C ATOM 252 O ASP A 17 1.224 1.161 5.214 1.00 0.00 O ATOM 253 CB ASP A 17 3.010 0.684 7.414 1.00 0.00 C ATOM 254 CG ASP A 17 2.037 -0.286 8.094 1.00 0.00 C ATOM 255 OD1 ASP A 17 1.733 -1.285 7.462 1.00 0.00 O ATOM 256 OD2 ASP A 17 1.654 0.026 9.210 1.00 0.00 O ATOM 0 H ASP A 17 4.294 2.080 5.777 1.00 0.00 H new ATOM 0 HA ASP A 17 3.701 -0.794 5.964 1.00 0.00 H new ATOM 0 HB2 ASP A 17 3.944 0.733 7.974 1.00 0.00 H new ATOM 0 HB3 ASP A 17 2.591 1.690 7.405 1.00 0.00 H new ATOM 261 N ILE A 18 1.692 -0.907 4.568 1.00 0.00 N ATOM 262 CA ILE A 18 0.429 -1.022 3.790 1.00 0.00 C ATOM 263 C ILE A 18 -0.758 -0.514 4.600 1.00 0.00 C ATOM 264 O ILE A 18 -1.640 0.143 4.088 1.00 0.00 O ATOM 265 CB ILE A 18 0.226 -2.510 3.461 1.00 0.00 C ATOM 266 CG1 ILE A 18 -0.828 -2.660 2.369 1.00 0.00 C ATOM 267 CG2 ILE A 18 -0.252 -3.276 4.726 1.00 0.00 C ATOM 268 CD1 ILE A 18 -0.909 -4.130 1.933 1.00 0.00 C ATOM 0 H ILE A 18 2.292 -1.732 4.548 1.00 0.00 H new ATOM 0 HA ILE A 18 0.496 -0.421 2.883 1.00 0.00 H new ATOM 0 HB ILE A 18 1.175 -2.923 3.119 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -1.798 -2.325 2.737 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -0.575 -2.030 1.516 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -0.393 -4.329 4.482 1.00 0.00 H new ATOM 0 HG22 ILE A 18 0.497 -3.183 5.513 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -1.196 -2.854 5.072 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -1.662 -4.237 1.153 1.00 0.00 H new ATOM 0 HD12 ILE A 18 0.060 -4.449 1.549 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -1.182 -4.749 2.788 1.00 0.00 H new ATOM 280 N ARG A 19 -0.745 -0.844 5.846 1.00 0.00 N ATOM 281 CA ARG A 19 -1.850 -0.411 6.744 1.00 0.00 C ATOM 282 C ARG A 19 -2.107 1.097 6.664 1.00 0.00 C ATOM 283 O ARG A 19 -3.196 1.523 6.336 1.00 0.00 O ATOM 284 CB ARG A 19 -1.455 -0.763 8.186 1.00 0.00 C ATOM 285 CG ARG A 19 -2.611 -0.409 9.123 1.00 0.00 C ATOM 286 CD ARG A 19 -2.352 -1.035 10.494 1.00 0.00 C ATOM 287 NE ARG A 19 -3.543 -0.811 11.361 1.00 0.00 N ATOM 288 CZ ARG A 19 -4.595 -1.569 11.215 1.00 0.00 C ATOM 289 NH1 ARG A 19 -4.673 -2.675 11.902 1.00 0.00 N ATOM 290 NH2 ARG A 19 -5.530 -1.197 10.385 1.00 0.00 N ATOM 0 H ARG A 19 -0.015 -1.399 6.293 1.00 0.00 H new ATOM 0 HA ARG A 19 -2.762 -0.920 6.433 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -1.220 -1.825 8.263 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -0.557 -0.216 8.474 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -2.703 0.673 9.215 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -3.553 -0.775 8.714 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -2.157 -2.102 10.390 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -1.466 -0.592 10.949 1.00 0.00 H new ATOM 0 HE ARG A 19 -3.536 -0.071 12.063 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -3.920 -2.934 12.539 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -5.487 -3.281 11.802 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -5.432 -0.326 9.863 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -6.359 -1.777 10.258 1.00 0.00 H new ATOM 304 N LEU A 20 -1.102 1.875 6.963 1.00 0.00 N ATOM 305 CA LEU A 20 -1.279 3.350 6.911 1.00 0.00 C ATOM 306 C LEU A 20 -1.891 3.792 5.592 1.00 0.00 C ATOM 307 O LEU A 20 -2.612 4.769 5.540 1.00 0.00 O ATOM 308 CB LEU A 20 0.099 4.021 7.051 1.00 0.00 C ATOM 309 CG LEU A 20 0.720 3.663 8.414 1.00 0.00 C ATOM 310 CD1 LEU A 20 2.151 4.222 8.469 1.00 0.00 C ATOM 311 CD2 LEU A 20 -0.117 4.285 9.558 1.00 0.00 C ATOM 0 H LEU A 20 -0.174 1.554 7.239 1.00 0.00 H new ATOM 0 HA LEU A 20 -1.947 3.640 7.722 1.00 0.00 H new ATOM 0 HB2 LEU A 20 0.756 3.694 6.245 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.003 5.102 6.961 1.00 0.00 H new ATOM 0 HG LEU A 20 0.734 2.580 8.534 1.00 0.00 H new ATOM 0 HD11 LEU A 20 2.602 3.975 9.430 1.00 0.00 H new ATOM 0 HD12 LEU A 20 2.744 3.783 7.667 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.123 5.305 8.349 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.330 4.026 10.518 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -0.136 5.369 9.447 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.135 3.898 9.516 1.00 0.00 H new ATOM 323 N VAL A 21 -1.600 3.074 4.550 1.00 0.00 N ATOM 324 CA VAL A 21 -2.167 3.461 3.235 1.00 0.00 C ATOM 325 C VAL A 21 -3.685 3.397 3.252 1.00 0.00 C ATOM 326 O VAL A 21 -4.270 2.505 3.832 1.00 0.00 O ATOM 327 CB VAL A 21 -1.641 2.501 2.165 1.00 0.00 C ATOM 328 CG1 VAL A 21 -1.937 3.091 0.790 1.00 0.00 C ATOM 329 CG2 VAL A 21 -0.127 2.346 2.329 1.00 0.00 C ATOM 0 H VAL A 21 -1.003 2.247 4.550 1.00 0.00 H new ATOM 0 HA VAL A 21 -1.866 4.486 3.016 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.122 1.528 2.267 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.567 2.417 0.017 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.013 3.221 0.674 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.443 4.058 0.695 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.253 1.663 1.569 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.353 3.318 2.216 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.093 1.946 3.319 1.00 0.00 H new ATOM 339 N GLN A 22 -4.299 4.363 2.603 1.00 0.00 N ATOM 340 CA GLN A 22 -5.786 4.407 2.551 1.00 0.00 C ATOM 341 C GLN A 22 -6.267 4.705 1.131 1.00 0.00 C ATOM 342 O GLN A 22 -6.978 5.664 0.904 1.00 0.00 O ATOM 343 CB GLN A 22 -6.236 5.543 3.475 1.00 0.00 C ATOM 344 CG GLN A 22 -7.733 5.412 3.762 1.00 0.00 C ATOM 345 CD GLN A 22 -8.152 6.495 4.761 1.00 0.00 C ATOM 346 OE1 GLN A 22 -9.251 7.010 4.712 1.00 0.00 O ATOM 347 NE2 GLN A 22 -7.305 6.870 5.683 1.00 0.00 N ATOM 0 H GLN A 22 -3.827 5.120 2.109 1.00 0.00 H new ATOM 0 HA GLN A 22 -6.200 3.447 2.859 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -5.673 5.511 4.408 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -6.028 6.507 3.010 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -8.303 5.513 2.838 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -7.953 4.424 4.166 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -6.380 6.442 5.730 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -7.569 7.591 6.355 1.00 0.00 H new ATOM 356 N GLY A 23 -5.869 3.881 0.197 1.00 0.00 N ATOM 357 CA GLY A 23 -6.304 4.115 -1.211 1.00 0.00 C ATOM 358 C GLY A 23 -7.768 3.727 -1.379 1.00 0.00 C ATOM 359 O GLY A 23 -8.647 4.364 -0.834 1.00 0.00 O ATOM 0 H GLY A 23 -5.271 3.068 0.345 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -6.166 5.164 -1.473 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.685 3.532 -1.893 1.00 0.00 H new ATOM 363 N THR A 24 -8.005 2.686 -2.130 1.00 0.00 N ATOM 364 CA THR A 24 -9.398 2.252 -2.337 1.00 0.00 C ATOM 365 C THR A 24 -9.926 1.582 -1.074 1.00 0.00 C ATOM 366 O THR A 24 -11.010 1.881 -0.611 1.00 0.00 O ATOM 367 CB THR A 24 -9.408 1.246 -3.495 1.00 0.00 C ATOM 368 OG1 THR A 24 -8.139 0.624 -3.458 1.00 0.00 O ATOM 369 CG2 THR A 24 -9.440 1.972 -4.849 1.00 0.00 C ATOM 0 H THR A 24 -7.294 2.127 -2.602 1.00 0.00 H new ATOM 0 HA THR A 24 -10.032 3.109 -2.566 1.00 0.00 H new ATOM 0 HB THR A 24 -10.264 0.579 -3.398 1.00 0.00 H new ATOM 0 HG1 THR A 24 -7.672 0.782 -4.305 1.00 0.00 H new ATOM 0 HG21 THR A 24 -9.447 1.238 -5.655 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.338 2.587 -4.911 1.00 0.00 H new ATOM 0 HG23 THR A 24 -8.558 2.606 -4.943 1.00 0.00 H new ATOM 377 N GLY A 25 -9.144 0.684 -0.542 1.00 0.00 N ATOM 378 CA GLY A 25 -9.562 -0.029 0.693 1.00 0.00 C ATOM 379 C GLY A 25 -8.332 -0.572 1.419 1.00 0.00 C ATOM 380 O GLY A 25 -7.644 -1.434 0.912 1.00 0.00 O ATOM 0 H GLY A 25 -8.232 0.414 -0.911 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -10.112 0.648 1.347 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -10.237 -0.847 0.441 1.00 0.00 H new ATOM 384 N LYS A 26 -8.073 -0.054 2.591 1.00 0.00 N ATOM 385 CA LYS A 26 -6.892 -0.535 3.354 1.00 0.00 C ATOM 386 C LYS A 26 -7.160 -1.908 3.952 1.00 0.00 C ATOM 387 O LYS A 26 -6.732 -2.214 5.048 1.00 0.00 O ATOM 388 CB LYS A 26 -6.608 0.459 4.490 1.00 0.00 C ATOM 389 CG LYS A 26 -7.844 0.548 5.403 1.00 0.00 C ATOM 390 CD LYS A 26 -7.704 1.748 6.360 1.00 0.00 C ATOM 391 CE LYS A 26 -6.738 1.392 7.499 1.00 0.00 C ATOM 392 NZ LYS A 26 -7.179 0.149 8.195 1.00 0.00 N ATOM 0 H LYS A 26 -8.624 0.674 3.046 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.038 -0.609 2.681 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.739 0.136 5.064 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.372 1.441 4.080 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -8.745 0.656 4.800 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.952 -0.374 5.975 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -7.336 2.618 5.816 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -8.679 2.016 6.767 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -5.733 1.254 7.100 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -6.688 2.216 8.211 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -7.197 0.314 9.222 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -8.132 -0.112 7.869 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -6.516 -0.623 7.980 1.00 0.00 H new ATOM 406 N ASN A 27 -7.869 -2.714 3.207 1.00 0.00 N ATOM 407 CA ASN A 27 -8.204 -4.095 3.679 1.00 0.00 C ATOM 408 C ASN A 27 -7.424 -5.122 2.863 1.00 0.00 C ATOM 409 O ASN A 27 -6.659 -4.768 1.996 1.00 0.00 O ATOM 410 CB ASN A 27 -9.716 -4.311 3.449 1.00 0.00 C ATOM 411 CG ASN A 27 -10.104 -5.736 3.845 1.00 0.00 C ATOM 412 OD1 ASN A 27 -10.055 -6.648 3.045 1.00 0.00 O ATOM 413 ND2 ASN A 27 -10.494 -5.971 5.068 1.00 0.00 N ATOM 0 H ASN A 27 -8.234 -2.476 2.285 1.00 0.00 H new ATOM 0 HA ASN A 27 -7.947 -4.210 4.732 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -10.288 -3.593 4.036 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -9.962 -4.135 2.402 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -10.755 -6.917 5.347 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -10.537 -5.209 5.745 1.00 0.00 H new ATOM 420 N GLY A 28 -7.629 -6.374 3.149 1.00 0.00 N ATOM 421 CA GLY A 28 -6.894 -7.415 2.381 1.00 0.00 C ATOM 422 C GLY A 28 -7.056 -7.168 0.878 1.00 0.00 C ATOM 423 O GLY A 28 -6.383 -7.773 0.069 1.00 0.00 O ATOM 0 H GLY A 28 -8.263 -6.720 3.869 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -5.838 -7.399 2.649 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -7.273 -8.404 2.638 1.00 0.00 H new ATOM 427 N ARG A 29 -7.959 -6.272 0.537 1.00 0.00 N ATOM 428 CA ARG A 29 -8.196 -5.956 -0.907 1.00 0.00 C ATOM 429 C ARG A 29 -7.505 -4.654 -1.324 1.00 0.00 C ATOM 430 O ARG A 29 -8.083 -3.840 -2.018 1.00 0.00 O ATOM 431 CB ARG A 29 -9.711 -5.790 -1.117 1.00 0.00 C ATOM 432 CG ARG A 29 -10.444 -6.973 -0.473 1.00 0.00 C ATOM 433 CD ARG A 29 -9.924 -8.286 -1.076 1.00 0.00 C ATOM 434 NE ARG A 29 -10.938 -9.358 -0.851 1.00 0.00 N ATOM 435 CZ ARG A 29 -10.988 -9.964 0.305 1.00 0.00 C ATOM 436 NH1 ARG A 29 -9.878 -10.398 0.837 1.00 0.00 N ATOM 437 NH2 ARG A 29 -12.145 -10.116 0.891 1.00 0.00 N ATOM 0 H ARG A 29 -8.538 -5.750 1.195 1.00 0.00 H new ATOM 0 HA ARG A 29 -7.788 -6.767 -1.511 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -10.051 -4.853 -0.676 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -9.939 -5.742 -2.182 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -10.287 -6.968 0.606 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -11.518 -6.884 -0.639 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -9.737 -8.162 -2.143 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -8.975 -8.562 -0.616 1.00 0.00 H new ATOM 0 HE ARG A 29 -11.587 -9.615 -1.595 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -8.992 -10.261 0.351 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -9.897 -10.874 1.739 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -12.992 -9.764 0.446 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -12.201 -10.587 1.794 1.00 0.00 H new ATOM 451 N VAL A 30 -6.284 -4.480 -0.894 1.00 0.00 N ATOM 452 CA VAL A 30 -5.549 -3.233 -1.266 1.00 0.00 C ATOM 453 C VAL A 30 -5.071 -3.338 -2.718 1.00 0.00 C ATOM 454 O VAL A 30 -5.027 -4.417 -3.275 1.00 0.00 O ATOM 455 CB VAL A 30 -4.327 -3.075 -0.295 1.00 0.00 C ATOM 456 CG1 VAL A 30 -3.216 -2.229 -0.943 1.00 0.00 C ATOM 457 CG2 VAL A 30 -4.792 -2.360 0.979 1.00 0.00 C ATOM 0 H VAL A 30 -5.768 -5.137 -0.309 1.00 0.00 H new ATOM 0 HA VAL A 30 -6.199 -2.362 -1.179 1.00 0.00 H new ATOM 0 HB VAL A 30 -3.936 -4.067 -0.069 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -2.380 -2.134 -0.250 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -2.876 -2.714 -1.858 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -3.605 -1.239 -1.181 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -3.949 -2.246 1.660 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -5.186 -1.377 0.721 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -5.572 -2.948 1.462 1.00 0.00 H new ATOM 467 N LEU A 31 -4.713 -2.207 -3.308 1.00 0.00 N ATOM 468 CA LEU A 31 -4.231 -2.232 -4.741 1.00 0.00 C ATOM 469 C LEU A 31 -2.744 -1.876 -4.835 1.00 0.00 C ATOM 470 O LEU A 31 -2.115 -1.532 -3.853 1.00 0.00 O ATOM 471 CB LEU A 31 -5.049 -1.168 -5.538 1.00 0.00 C ATOM 472 CG LEU A 31 -6.284 -1.827 -6.171 1.00 0.00 C ATOM 473 CD1 LEU A 31 -7.238 -2.294 -5.065 1.00 0.00 C ATOM 474 CD2 LEU A 31 -6.997 -0.802 -7.058 1.00 0.00 C ATOM 0 H LEU A 31 -4.733 -1.286 -2.869 1.00 0.00 H new ATOM 0 HA LEU A 31 -4.369 -3.235 -5.146 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -5.357 -0.360 -4.874 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -4.426 -0.723 -6.313 1.00 0.00 H new ATOM 0 HG LEU A 31 -5.977 -2.685 -6.770 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -8.114 -2.762 -5.514 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -6.729 -3.016 -4.426 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -7.550 -1.437 -4.468 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -7.875 -1.262 -7.511 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -7.305 0.051 -6.453 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -6.319 -0.465 -7.842 1.00 0.00 H new ATOM 486 N LYS A 32 -2.209 -1.984 -6.027 1.00 0.00 N ATOM 487 CA LYS A 32 -0.779 -1.658 -6.213 1.00 0.00 C ATOM 488 C LYS A 32 -0.623 -0.153 -6.258 1.00 0.00 C ATOM 489 O LYS A 32 0.297 0.403 -5.688 1.00 0.00 O ATOM 490 CB LYS A 32 -0.299 -2.249 -7.558 1.00 0.00 C ATOM 491 CG LYS A 32 1.242 -2.118 -7.658 1.00 0.00 C ATOM 492 CD LYS A 32 1.672 -2.128 -9.134 1.00 0.00 C ATOM 493 CE LYS A 32 3.176 -1.847 -9.225 1.00 0.00 C ATOM 494 NZ LYS A 32 3.957 -3.048 -8.814 1.00 0.00 N ATOM 0 H LYS A 32 -2.704 -2.282 -6.867 1.00 0.00 H new ATOM 0 HA LYS A 32 -0.193 -2.073 -5.393 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -0.591 -3.296 -7.632 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -0.774 -1.726 -8.388 1.00 0.00 H new ATOM 0 HG2 LYS A 32 1.569 -1.194 -7.181 1.00 0.00 H new ATOM 0 HG3 LYS A 32 1.721 -2.939 -7.125 1.00 0.00 H new ATOM 0 HD2 LYS A 32 1.443 -3.093 -9.585 1.00 0.00 H new ATOM 0 HD3 LYS A 32 1.115 -1.375 -9.692 1.00 0.00 H new ATOM 0 HE2 LYS A 32 3.439 -1.567 -10.245 1.00 0.00 H new ATOM 0 HE3 LYS A 32 3.433 -1.002 -8.586 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 4.973 -2.852 -8.914 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 3.744 -3.278 -7.822 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 3.699 -3.854 -9.419 1.00 0.00 H new ATOM 508 N GLU A 33 -1.537 0.485 -6.940 1.00 0.00 N ATOM 509 CA GLU A 33 -1.471 1.952 -7.038 1.00 0.00 C ATOM 510 C GLU A 33 -1.834 2.560 -5.693 1.00 0.00 C ATOM 511 O GLU A 33 -1.742 3.754 -5.491 1.00 0.00 O ATOM 512 CB GLU A 33 -2.494 2.410 -8.106 1.00 0.00 C ATOM 513 CG GLU A 33 -2.645 3.954 -8.068 1.00 0.00 C ATOM 514 CD GLU A 33 -3.737 4.346 -7.062 1.00 0.00 C ATOM 515 OE1 GLU A 33 -4.784 3.723 -7.129 1.00 0.00 O ATOM 516 OE2 GLU A 33 -3.462 5.246 -6.286 1.00 0.00 O ATOM 0 H GLU A 33 -2.319 0.047 -7.427 1.00 0.00 H new ATOM 0 HA GLU A 33 -0.467 2.272 -7.316 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -2.166 2.093 -9.096 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -3.459 1.937 -7.924 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -1.698 4.414 -7.788 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -2.900 4.328 -9.060 1.00 0.00 H new ATOM 523 N ASP A 34 -2.229 1.702 -4.790 1.00 0.00 N ATOM 524 CA ASP A 34 -2.611 2.158 -3.445 1.00 0.00 C ATOM 525 C ASP A 34 -1.385 2.706 -2.698 1.00 0.00 C ATOM 526 O ASP A 34 -1.369 3.842 -2.257 1.00 0.00 O ATOM 527 CB ASP A 34 -3.172 0.913 -2.707 1.00 0.00 C ATOM 528 CG ASP A 34 -4.286 1.307 -1.746 1.00 0.00 C ATOM 529 OD1 ASP A 34 -4.028 2.185 -0.945 1.00 0.00 O ATOM 530 OD2 ASP A 34 -5.340 0.690 -1.866 1.00 0.00 O ATOM 0 H ASP A 34 -2.300 0.696 -4.940 1.00 0.00 H new ATOM 0 HA ASP A 34 -3.349 2.959 -3.495 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -3.551 0.194 -3.434 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -2.370 0.419 -2.158 1.00 0.00 H new ATOM 535 N ILE A 35 -0.375 1.879 -2.575 1.00 0.00 N ATOM 536 CA ILE A 35 0.842 2.323 -1.871 1.00 0.00 C ATOM 537 C ILE A 35 1.623 3.334 -2.713 1.00 0.00 C ATOM 538 O ILE A 35 2.207 4.260 -2.188 1.00 0.00 O ATOM 539 CB ILE A 35 1.738 1.097 -1.602 1.00 0.00 C ATOM 540 CG1 ILE A 35 0.917 -0.051 -0.915 1.00 0.00 C ATOM 541 CG2 ILE A 35 2.870 1.542 -0.641 1.00 0.00 C ATOM 542 CD1 ILE A 35 0.574 -1.145 -1.939 1.00 0.00 C ATOM 0 H ILE A 35 -0.351 0.924 -2.933 1.00 0.00 H new ATOM 0 HA ILE A 35 0.550 2.800 -0.935 1.00 0.00 H new ATOM 0 HB ILE A 35 2.137 0.723 -2.545 1.00 0.00 H new ATOM 0 HG12 ILE A 35 1.493 -0.479 -0.094 1.00 0.00 H new ATOM 0 HG13 ILE A 35 0.001 0.354 -0.485 1.00 0.00 H new ATOM 0 HG21 ILE A 35 3.523 0.695 -0.431 1.00 0.00 H new ATOM 0 HG22 ILE A 35 3.449 2.340 -1.106 1.00 0.00 H new ATOM 0 HG23 ILE A 35 2.435 1.905 0.290 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.005 -1.935 -1.450 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -0.020 -0.715 -2.745 1.00 0.00 H new ATOM 0 HD13 ILE A 35 1.494 -1.561 -2.349 1.00 0.00 H new ATOM 554 N ASP A 36 1.626 3.143 -4.006 1.00 0.00 N ATOM 555 CA ASP A 36 2.368 4.094 -4.869 1.00 0.00 C ATOM 556 C ASP A 36 2.013 5.526 -4.498 1.00 0.00 C ATOM 557 O ASP A 36 2.869 6.387 -4.433 1.00 0.00 O ATOM 558 CB ASP A 36 1.957 3.845 -6.320 1.00 0.00 C ATOM 559 CG ASP A 36 2.435 2.458 -6.755 1.00 0.00 C ATOM 560 OD1 ASP A 36 2.816 1.712 -5.865 1.00 0.00 O ATOM 561 OD2 ASP A 36 2.394 2.221 -7.950 1.00 0.00 O ATOM 0 H ASP A 36 1.153 2.381 -4.491 1.00 0.00 H new ATOM 0 HA ASP A 36 3.440 3.947 -4.737 1.00 0.00 H new ATOM 0 HB2 ASP A 36 0.874 3.916 -6.420 1.00 0.00 H new ATOM 0 HB3 ASP A 36 2.387 4.609 -6.967 1.00 0.00 H new ATOM 566 N ALA A 37 0.751 5.752 -4.263 1.00 0.00 N ATOM 567 CA ALA A 37 0.312 7.114 -3.892 1.00 0.00 C ATOM 568 C ALA A 37 0.795 7.464 -2.489 1.00 0.00 C ATOM 569 O ALA A 37 1.121 8.601 -2.209 1.00 0.00 O ATOM 570 CB ALA A 37 -1.224 7.153 -3.913 1.00 0.00 C ATOM 0 H ALA A 37 0.011 5.052 -4.313 1.00 0.00 H new ATOM 0 HA ALA A 37 0.728 7.832 -4.599 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -1.566 8.152 -3.641 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -1.581 6.907 -4.913 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -1.616 6.428 -3.199 1.00 0.00 H new ATOM 576 N PHE A 38 0.833 6.475 -1.628 1.00 0.00 N ATOM 577 CA PHE A 38 1.295 6.734 -0.237 1.00 0.00 C ATOM 578 C PHE A 38 2.519 7.624 -0.213 1.00 0.00 C ATOM 579 O PHE A 38 2.457 8.771 0.184 1.00 0.00 O ATOM 580 CB PHE A 38 1.692 5.411 0.414 1.00 0.00 C ATOM 581 CG PHE A 38 1.990 5.673 1.875 1.00 0.00 C ATOM 582 CD1 PHE A 38 0.954 5.824 2.760 1.00 0.00 C ATOM 583 CD2 PHE A 38 3.299 5.752 2.339 1.00 0.00 C ATOM 584 CE1 PHE A 38 1.198 6.044 4.093 1.00 0.00 C ATOM 585 CE2 PHE A 38 3.545 5.975 3.677 1.00 0.00 C ATOM 586 CZ PHE A 38 2.493 6.122 4.554 1.00 0.00 C ATOM 0 H PHE A 38 0.566 5.511 -1.829 1.00 0.00 H new ATOM 0 HA PHE A 38 0.477 7.222 0.294 1.00 0.00 H new ATOM 0 HB2 PHE A 38 0.888 4.682 0.315 1.00 0.00 H new ATOM 0 HB3 PHE A 38 2.566 4.990 -0.083 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -0.065 5.769 2.405 1.00 0.00 H new ATOM 0 HD2 PHE A 38 4.123 5.639 1.650 1.00 0.00 H new ATOM 0 HE1 PHE A 38 0.373 6.156 4.781 1.00 0.00 H new ATOM 0 HE2 PHE A 38 4.561 6.034 4.037 1.00 0.00 H new ATOM 0 HZ PHE A 38 2.684 6.298 5.602 1.00 0.00 H new ATOM 596 N LEU A 39 3.615 7.074 -0.643 1.00 0.00 N ATOM 597 CA LEU A 39 4.860 7.852 -0.656 1.00 0.00 C ATOM 598 C LEU A 39 4.801 8.963 -1.703 1.00 0.00 C ATOM 599 O LEU A 39 4.895 10.129 -1.378 1.00 0.00 O ATOM 600 CB LEU A 39 6.013 6.887 -0.987 1.00 0.00 C ATOM 601 CG LEU A 39 7.320 7.672 -1.205 1.00 0.00 C ATOM 602 CD1 LEU A 39 7.547 8.646 -0.038 1.00 0.00 C ATOM 603 CD2 LEU A 39 8.485 6.679 -1.267 1.00 0.00 C ATOM 0 H LEU A 39 3.694 6.116 -0.985 1.00 0.00 H new ATOM 0 HA LEU A 39 5.010 8.321 0.317 1.00 0.00 H new ATOM 0 HB2 LEU A 39 6.142 6.171 -0.175 1.00 0.00 H new ATOM 0 HB3 LEU A 39 5.771 6.314 -1.882 1.00 0.00 H new ATOM 0 HG LEU A 39 7.256 8.238 -2.134 1.00 0.00 H new ATOM 0 HD11 LEU A 39 8.473 9.198 -0.199 1.00 0.00 H new ATOM 0 HD12 LEU A 39 6.713 9.346 0.019 1.00 0.00 H new ATOM 0 HD13 LEU A 39 7.616 8.086 0.895 1.00 0.00 H new ATOM 0 HD21 LEU A 39 9.418 7.222 -1.421 1.00 0.00 H new ATOM 0 HD22 LEU A 39 8.539 6.123 -0.331 1.00 0.00 H new ATOM 0 HD23 LEU A 39 8.328 5.985 -2.093 1.00 0.00 H new