USER MOD reduce.3.24.130724 H: found=0, std=0, add=279, rem=0, adj=3 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 USER MOD Single : A 14 LYS NZ :NH3+ -154:sc= 1.32 (180deg=-0.0872!) USER MOD Single : A 22 GLN : amide:sc= -0.918 K(o=-0.92,f=-6.3!) USER MOD Single : A 24 THR OG1 : rot -130:sc= -0.361 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -1.93 K(o=-1.9,f=-10!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 72 N VAL A 7 2.706 -6.881 -4.532 1.00 0.00 N ATOM 73 CA VAL A 7 2.059 -5.664 -3.979 1.00 0.00 C ATOM 74 C VAL A 7 2.621 -5.334 -2.604 1.00 0.00 C ATOM 75 O VAL A 7 3.243 -4.310 -2.416 1.00 0.00 O ATOM 76 CB VAL A 7 0.546 -5.929 -3.846 1.00 0.00 C ATOM 77 CG1 VAL A 7 -0.125 -4.725 -3.168 1.00 0.00 C ATOM 78 CG2 VAL A 7 -0.055 -6.119 -5.240 1.00 0.00 C ATOM 0 HA VAL A 7 2.250 -4.825 -4.648 1.00 0.00 H new ATOM 0 HB VAL A 7 0.383 -6.825 -3.247 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -1.195 -4.911 -3.073 1.00 0.00 H new ATOM 0 HG12 VAL A 7 0.307 -4.577 -2.178 1.00 0.00 H new ATOM 0 HG13 VAL A 7 0.036 -3.831 -3.771 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -1.125 -6.307 -5.152 1.00 0.00 H new ATOM 0 HG22 VAL A 7 0.108 -5.219 -5.832 1.00 0.00 H new ATOM 0 HG23 VAL A 7 0.423 -6.967 -5.730 1.00 0.00 H new ATOM 88 N ARG A 8 2.395 -6.207 -1.661 1.00 0.00 N ATOM 89 CA ARG A 8 2.917 -5.938 -0.302 1.00 0.00 C ATOM 90 C ARG A 8 4.439 -5.895 -0.307 1.00 0.00 C ATOM 91 O ARG A 8 5.041 -5.143 0.434 1.00 0.00 O ATOM 92 CB ARG A 8 2.458 -7.052 0.645 1.00 0.00 C ATOM 93 CG ARG A 8 2.880 -6.685 2.076 1.00 0.00 C ATOM 94 CD ARG A 8 2.120 -7.560 3.070 1.00 0.00 C ATOM 95 NE ARG A 8 2.245 -8.984 2.657 1.00 0.00 N ATOM 96 CZ ARG A 8 1.638 -9.904 3.351 1.00 0.00 C ATOM 97 NH1 ARG A 8 0.333 -9.926 3.360 1.00 0.00 N ATOM 98 NH2 ARG A 8 2.352 -10.770 4.014 1.00 0.00 N ATOM 0 H ARG A 8 1.880 -7.080 -1.774 1.00 0.00 H new ATOM 0 HA ARG A 8 2.536 -4.972 0.031 1.00 0.00 H new ATOM 0 HB2 ARG A 8 1.376 -7.174 0.589 1.00 0.00 H new ATOM 0 HB3 ARG A 8 2.901 -8.004 0.352 1.00 0.00 H new ATOM 0 HG2 ARG A 8 3.954 -6.826 2.198 1.00 0.00 H new ATOM 0 HG3 ARG A 8 2.673 -5.632 2.269 1.00 0.00 H new ATOM 0 HD2 ARG A 8 2.520 -7.423 4.075 1.00 0.00 H new ATOM 0 HD3 ARG A 8 1.070 -7.268 3.102 1.00 0.00 H new ATOM 0 HE ARG A 8 2.800 -9.237 1.839 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -0.192 -9.231 2.830 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -0.161 -10.638 3.897 1.00 0.00 H new ATOM 0 HH21 ARG A 8 3.370 -10.721 3.984 1.00 0.00 H new ATOM 0 HH22 ARG A 8 1.892 -11.497 4.562 1.00 0.00 H new ATOM 112 N LYS A 9 5.041 -6.706 -1.138 1.00 0.00 N ATOM 113 CA LYS A 9 6.515 -6.718 -1.197 1.00 0.00 C ATOM 114 C LYS A 9 7.024 -5.343 -1.590 1.00 0.00 C ATOM 115 O LYS A 9 7.995 -4.860 -1.046 1.00 0.00 O ATOM 116 CB LYS A 9 6.942 -7.737 -2.261 1.00 0.00 C ATOM 117 CG LYS A 9 6.226 -9.091 -2.027 1.00 0.00 C ATOM 118 CD LYS A 9 6.556 -9.666 -0.631 1.00 0.00 C ATOM 119 CE LYS A 9 8.077 -9.722 -0.429 1.00 0.00 C ATOM 120 NZ LYS A 9 8.423 -10.745 0.598 1.00 0.00 N ATOM 0 H LYS A 9 4.571 -7.353 -1.771 1.00 0.00 H new ATOM 0 HA LYS A 9 6.926 -6.984 -0.223 1.00 0.00 H new ATOM 0 HB2 LYS A 9 6.702 -7.358 -3.254 1.00 0.00 H new ATOM 0 HB3 LYS A 9 8.022 -7.878 -2.226 1.00 0.00 H new ATOM 0 HG2 LYS A 9 5.149 -8.956 -2.122 1.00 0.00 H new ATOM 0 HG3 LYS A 9 6.527 -9.802 -2.796 1.00 0.00 H new ATOM 0 HD2 LYS A 9 6.101 -9.047 0.142 1.00 0.00 H new ATOM 0 HD3 LYS A 9 6.131 -10.665 -0.531 1.00 0.00 H new ATOM 0 HE2 LYS A 9 8.568 -9.963 -1.372 1.00 0.00 H new ATOM 0 HE3 LYS A 9 8.446 -8.745 -0.118 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 9.455 -10.773 0.726 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 7.969 -10.498 1.501 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 8.087 -11.678 0.285 1.00 0.00 H new ATOM 134 N TYR A 10 6.363 -4.734 -2.532 1.00 0.00 N ATOM 135 CA TYR A 10 6.799 -3.399 -2.961 1.00 0.00 C ATOM 136 C TYR A 10 6.805 -2.464 -1.753 1.00 0.00 C ATOM 137 O TYR A 10 7.741 -1.723 -1.532 1.00 0.00 O ATOM 138 CB TYR A 10 5.796 -2.904 -4.031 1.00 0.00 C ATOM 139 CG TYR A 10 5.791 -1.380 -4.090 1.00 0.00 C ATOM 140 CD1 TYR A 10 6.654 -0.710 -4.919 1.00 0.00 C ATOM 141 CD2 TYR A 10 4.925 -0.666 -3.299 1.00 0.00 C ATOM 142 CE1 TYR A 10 6.652 0.670 -4.962 1.00 0.00 C ATOM 143 CE2 TYR A 10 4.917 0.706 -3.333 1.00 0.00 C ATOM 144 CZ TYR A 10 5.782 1.390 -4.166 1.00 0.00 C ATOM 145 OH TYR A 10 5.775 2.771 -4.204 1.00 0.00 O ATOM 0 H TYR A 10 5.546 -5.108 -3.015 1.00 0.00 H new ATOM 0 HA TYR A 10 7.805 -3.423 -3.380 1.00 0.00 H new ATOM 0 HB2 TYR A 10 6.064 -3.311 -5.006 1.00 0.00 H new ATOM 0 HB3 TYR A 10 4.796 -3.269 -3.797 1.00 0.00 H new ATOM 0 HD1 TYR A 10 7.339 -1.265 -5.542 1.00 0.00 H new ATOM 0 HD2 TYR A 10 4.244 -1.189 -2.644 1.00 0.00 H new ATOM 0 HE1 TYR A 10 7.333 1.189 -5.620 1.00 0.00 H new ATOM 0 HE2 TYR A 10 4.231 1.254 -2.705 1.00 0.00 H new ATOM 0 HH TYR A 10 5.100 3.112 -3.581 1.00 0.00 H new ATOM 155 N ALA A 11 5.752 -2.522 -1.008 1.00 0.00 N ATOM 156 CA ALA A 11 5.648 -1.668 0.186 1.00 0.00 C ATOM 157 C ALA A 11 6.882 -1.819 1.056 1.00 0.00 C ATOM 158 O ALA A 11 7.450 -0.852 1.520 1.00 0.00 O ATOM 159 CB ALA A 11 4.410 -2.122 0.990 1.00 0.00 C ATOM 0 H ALA A 11 4.951 -3.131 -1.178 1.00 0.00 H new ATOM 0 HA ALA A 11 5.560 -0.625 -0.117 1.00 0.00 H new ATOM 0 HB1 ALA A 11 4.309 -1.504 1.882 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.517 -2.017 0.373 1.00 0.00 H new ATOM 0 HB3 ALA A 11 4.529 -3.165 1.283 1.00 0.00 H new ATOM 165 N ARG A 12 7.265 -3.039 1.258 1.00 0.00 N ATOM 166 CA ARG A 12 8.456 -3.301 2.092 1.00 0.00 C ATOM 167 C ARG A 12 9.684 -2.622 1.508 1.00 0.00 C ATOM 168 O ARG A 12 10.441 -1.988 2.215 1.00 0.00 O ATOM 169 CB ARG A 12 8.701 -4.818 2.142 1.00 0.00 C ATOM 170 CG ARG A 12 7.572 -5.486 2.928 1.00 0.00 C ATOM 171 CD ARG A 12 7.899 -6.968 3.117 1.00 0.00 C ATOM 172 NE ARG A 12 9.225 -7.091 3.785 1.00 0.00 N ATOM 173 CZ ARG A 12 9.348 -6.735 5.035 1.00 0.00 C ATOM 174 NH1 ARG A 12 8.586 -7.303 5.931 1.00 0.00 N ATOM 175 NH2 ARG A 12 10.230 -5.826 5.348 1.00 0.00 N ATOM 0 H ARG A 12 6.804 -3.867 0.881 1.00 0.00 H new ATOM 0 HA ARG A 12 8.280 -2.905 3.092 1.00 0.00 H new ATOM 0 HB2 ARG A 12 8.746 -5.224 1.132 1.00 0.00 H new ATOM 0 HB3 ARG A 12 9.661 -5.028 2.613 1.00 0.00 H new ATOM 0 HG2 ARG A 12 7.451 -5.002 3.897 1.00 0.00 H new ATOM 0 HG3 ARG A 12 6.627 -5.375 2.396 1.00 0.00 H new ATOM 0 HD2 ARG A 12 7.128 -7.450 3.719 1.00 0.00 H new ATOM 0 HD3 ARG A 12 7.915 -7.476 2.153 1.00 0.00 H new ATOM 0 HE ARG A 12 10.029 -7.450 3.271 1.00 0.00 H new ATOM 0 HH11 ARG A 12 7.909 -8.012 5.649 1.00 0.00 H new ATOM 0 HH12 ARG A 12 8.668 -7.038 6.912 1.00 0.00 H new ATOM 0 HH21 ARG A 12 10.809 -5.406 4.621 1.00 0.00 H new ATOM 0 HH22 ARG A 12 10.340 -5.535 6.319 1.00 0.00 H new ATOM 189 N GLU A 13 9.862 -2.766 0.224 1.00 0.00 N ATOM 190 CA GLU A 13 11.038 -2.132 -0.419 1.00 0.00 C ATOM 191 C GLU A 13 11.073 -0.641 -0.112 1.00 0.00 C ATOM 192 O GLU A 13 12.125 -0.077 0.119 1.00 0.00 O ATOM 193 CB GLU A 13 10.931 -2.324 -1.941 1.00 0.00 C ATOM 194 CG GLU A 13 11.206 -3.788 -2.285 1.00 0.00 C ATOM 195 CD GLU A 13 10.901 -4.026 -3.766 1.00 0.00 C ATOM 196 OE1 GLU A 13 10.025 -3.334 -4.255 1.00 0.00 O ATOM 197 OE2 GLU A 13 11.561 -4.887 -4.323 1.00 0.00 O ATOM 0 H GLU A 13 9.249 -3.291 -0.400 1.00 0.00 H new ATOM 0 HA GLU A 13 11.947 -2.594 -0.035 1.00 0.00 H new ATOM 0 HB2 GLU A 13 9.938 -2.037 -2.287 1.00 0.00 H new ATOM 0 HB3 GLU A 13 11.645 -1.678 -2.452 1.00 0.00 H new ATOM 0 HG2 GLU A 13 12.246 -4.034 -2.072 1.00 0.00 H new ATOM 0 HG3 GLU A 13 10.591 -4.441 -1.666 1.00 0.00 H new ATOM 204 N LYS A 14 9.918 -0.023 -0.116 1.00 0.00 N ATOM 205 CA LYS A 14 9.857 1.440 0.173 1.00 0.00 C ATOM 206 C LYS A 14 9.695 1.687 1.670 1.00 0.00 C ATOM 207 O LYS A 14 9.693 2.815 2.120 1.00 0.00 O ATOM 208 CB LYS A 14 8.640 2.031 -0.561 1.00 0.00 C ATOM 209 CG LYS A 14 8.643 1.556 -2.022 1.00 0.00 C ATOM 210 CD LYS A 14 9.942 2.016 -2.708 1.00 0.00 C ATOM 211 CE LYS A 14 9.751 1.981 -4.229 1.00 0.00 C ATOM 212 NZ LYS A 14 9.484 0.588 -4.690 1.00 0.00 N ATOM 0 H LYS A 14 9.020 -0.467 -0.306 1.00 0.00 H new ATOM 0 HA LYS A 14 10.782 1.909 -0.163 1.00 0.00 H new ATOM 0 HB2 LYS A 14 7.719 1.720 -0.068 1.00 0.00 H new ATOM 0 HB3 LYS A 14 8.671 3.120 -0.521 1.00 0.00 H new ATOM 0 HG2 LYS A 14 8.563 0.470 -2.063 1.00 0.00 H new ATOM 0 HG3 LYS A 14 7.778 1.960 -2.549 1.00 0.00 H new ATOM 0 HD2 LYS A 14 10.200 3.025 -2.385 1.00 0.00 H new ATOM 0 HD3 LYS A 14 10.769 1.368 -2.419 1.00 0.00 H new ATOM 0 HE2 LYS A 14 8.922 2.629 -4.512 1.00 0.00 H new ATOM 0 HE3 LYS A 14 10.642 2.369 -4.722 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 9.786 0.486 -5.680 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 10.014 -0.082 -4.096 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 8.466 0.387 -4.616 1.00 0.00 H new ATOM 226 N GLY A 15 9.562 0.622 2.415 1.00 0.00 N ATOM 227 CA GLY A 15 9.398 0.777 3.891 1.00 0.00 C ATOM 228 C GLY A 15 8.008 1.326 4.223 1.00 0.00 C ATOM 229 O GLY A 15 7.719 1.644 5.361 1.00 0.00 O ATOM 0 H GLY A 15 9.560 -0.338 2.071 1.00 0.00 H new ATOM 0 HA2 GLY A 15 9.542 -0.186 4.382 1.00 0.00 H new ATOM 0 HA3 GLY A 15 10.163 1.450 4.279 1.00 0.00 H new ATOM 233 N VAL A 16 7.177 1.426 3.222 1.00 0.00 N ATOM 234 CA VAL A 16 5.807 1.948 3.457 1.00 0.00 C ATOM 235 C VAL A 16 4.912 0.876 4.074 1.00 0.00 C ATOM 236 O VAL A 16 4.778 -0.206 3.540 1.00 0.00 O ATOM 237 CB VAL A 16 5.215 2.370 2.093 1.00 0.00 C ATOM 238 CG1 VAL A 16 3.729 2.711 2.254 1.00 0.00 C ATOM 239 CG2 VAL A 16 5.957 3.609 1.587 1.00 0.00 C ATOM 0 H VAL A 16 7.388 1.170 2.258 1.00 0.00 H new ATOM 0 HA VAL A 16 5.857 2.792 4.145 1.00 0.00 H new ATOM 0 HB VAL A 16 5.325 1.550 1.383 1.00 0.00 H new ATOM 0 HG11 VAL A 16 3.317 3.008 1.289 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.193 1.837 2.624 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.619 3.531 2.963 1.00 0.00 H new ATOM 0 HG21 VAL A 16 5.545 3.912 0.625 1.00 0.00 H new ATOM 0 HG22 VAL A 16 5.840 4.421 2.304 1.00 0.00 H new ATOM 0 HG23 VAL A 16 7.016 3.377 1.471 1.00 0.00 H new ATOM 249 N ASP A 17 4.315 1.196 5.191 1.00 0.00 N ATOM 250 CA ASP A 17 3.427 0.205 5.851 1.00 0.00 C ATOM 251 C ASP A 17 2.071 0.161 5.153 1.00 0.00 C ATOM 252 O ASP A 17 1.296 1.093 5.237 1.00 0.00 O ATOM 253 CB ASP A 17 3.220 0.629 7.314 1.00 0.00 C ATOM 254 CG ASP A 17 2.516 -0.500 8.074 1.00 0.00 C ATOM 255 OD1 ASP A 17 2.097 -1.428 7.401 1.00 0.00 O ATOM 256 OD2 ASP A 17 2.439 -0.370 9.284 1.00 0.00 O ATOM 0 H ASP A 17 4.404 2.093 5.669 1.00 0.00 H new ATOM 0 HA ASP A 17 3.886 -0.782 5.797 1.00 0.00 H new ATOM 0 HB2 ASP A 17 4.180 0.852 7.779 1.00 0.00 H new ATOM 0 HB3 ASP A 17 2.624 1.540 7.360 1.00 0.00 H new ATOM 261 N ILE A 18 1.813 -0.926 4.479 1.00 0.00 N ATOM 262 CA ILE A 18 0.512 -1.062 3.763 1.00 0.00 C ATOM 263 C ILE A 18 -0.646 -0.570 4.628 1.00 0.00 C ATOM 264 O ILE A 18 -1.565 0.064 4.152 1.00 0.00 O ATOM 265 CB ILE A 18 0.327 -2.561 3.423 1.00 0.00 C ATOM 266 CG1 ILE A 18 -0.665 -2.719 2.271 1.00 0.00 C ATOM 267 CG2 ILE A 18 -0.217 -3.333 4.655 1.00 0.00 C ATOM 268 CD1 ILE A 18 -0.695 -4.187 1.810 1.00 0.00 C ATOM 0 H ILE A 18 2.444 -1.723 4.393 1.00 0.00 H new ATOM 0 HA ILE A 18 0.518 -0.455 2.858 1.00 0.00 H new ATOM 0 HB ILE A 18 1.297 -2.966 3.137 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -1.660 -2.407 2.590 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -0.379 -2.073 1.441 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -0.341 -4.385 4.399 1.00 0.00 H new ATOM 0 HG22 ILE A 18 0.487 -3.241 5.482 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -1.179 -2.915 4.950 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -1.403 -4.296 0.989 1.00 0.00 H new ATOM 0 HD12 ILE A 18 0.299 -4.483 1.474 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -1.002 -4.823 2.640 1.00 0.00 H new ATOM 280 N ARG A 19 -0.570 -0.885 5.873 1.00 0.00 N ATOM 281 CA ARG A 19 -1.641 -0.464 6.817 1.00 0.00 C ATOM 282 C ARG A 19 -1.918 1.046 6.746 1.00 0.00 C ATOM 283 O ARG A 19 -3.023 1.460 6.453 1.00 0.00 O ATOM 284 CB ARG A 19 -1.177 -0.811 8.243 1.00 0.00 C ATOM 285 CG ARG A 19 -1.296 -2.322 8.455 1.00 0.00 C ATOM 286 CD ARG A 19 -0.535 -2.713 9.724 1.00 0.00 C ATOM 287 NE ARG A 19 -0.947 -4.086 10.131 1.00 0.00 N ATOM 288 CZ ARG A 19 -2.135 -4.273 10.639 1.00 0.00 C ATOM 289 NH1 ARG A 19 -2.353 -3.926 11.878 1.00 0.00 N ATOM 290 NH2 ARG A 19 -3.067 -4.800 9.891 1.00 0.00 N ATOM 0 H ARG A 19 0.190 -1.421 6.292 1.00 0.00 H new ATOM 0 HA ARG A 19 -2.561 -0.983 6.548 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -0.146 -0.491 8.391 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -1.784 -0.280 8.976 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -2.344 -2.608 8.543 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -0.891 -2.855 7.595 1.00 0.00 H new ATOM 0 HD2 ARG A 19 0.540 -2.680 9.544 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -0.746 -2.003 10.524 1.00 0.00 H new ATOM 0 HE ARG A 19 -0.307 -4.872 10.014 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -1.601 -3.516 12.433 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -3.275 -4.065 12.292 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -2.861 -5.058 8.926 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -4.001 -4.953 10.272 1.00 0.00 H new ATOM 304 N LEU A 20 -0.911 1.834 7.015 1.00 0.00 N ATOM 305 CA LEU A 20 -1.094 3.310 6.973 1.00 0.00 C ATOM 306 C LEU A 20 -1.711 3.777 5.660 1.00 0.00 C ATOM 307 O LEU A 20 -2.332 4.821 5.606 1.00 0.00 O ATOM 308 CB LEU A 20 0.284 3.975 7.104 1.00 0.00 C ATOM 309 CG LEU A 20 0.887 3.681 8.488 1.00 0.00 C ATOM 310 CD1 LEU A 20 2.314 4.245 8.523 1.00 0.00 C ATOM 311 CD2 LEU A 20 0.036 4.355 9.594 1.00 0.00 C ATOM 0 H LEU A 20 0.027 1.518 7.261 1.00 0.00 H new ATOM 0 HA LEU A 20 -1.764 3.585 7.787 1.00 0.00 H new ATOM 0 HB2 LEU A 20 0.949 3.606 6.324 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.191 5.052 6.961 1.00 0.00 H new ATOM 0 HG LEU A 20 0.899 2.606 8.665 1.00 0.00 H new ATOM 0 HD11 LEU A 20 2.760 4.047 9.498 1.00 0.00 H new ATOM 0 HD12 LEU A 20 2.913 3.769 7.746 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.284 5.321 8.350 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.472 4.140 10.570 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.019 5.433 9.433 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -0.982 3.966 9.558 1.00 0.00 H new ATOM 323 N VAL A 21 -1.535 3.010 4.633 1.00 0.00 N ATOM 324 CA VAL A 21 -2.111 3.417 3.324 1.00 0.00 C ATOM 325 C VAL A 21 -3.630 3.477 3.359 1.00 0.00 C ATOM 326 O VAL A 21 -4.283 2.637 3.942 1.00 0.00 O ATOM 327 CB VAL A 21 -1.670 2.410 2.252 1.00 0.00 C ATOM 328 CG1 VAL A 21 -1.978 2.987 0.868 1.00 0.00 C ATOM 329 CG2 VAL A 21 -0.161 2.185 2.371 1.00 0.00 C ATOM 0 H VAL A 21 -1.024 2.127 4.636 1.00 0.00 H new ATOM 0 HA VAL A 21 -1.746 4.418 3.093 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.200 1.467 2.388 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.668 2.278 0.101 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.049 3.171 0.780 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.437 3.924 0.736 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.161 1.471 1.613 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.361 3.131 2.224 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.071 1.793 3.361 1.00 0.00 H new ATOM 339 N GLN A 22 -4.160 4.497 2.715 1.00 0.00 N ATOM 340 CA GLN A 22 -5.635 4.686 2.665 1.00 0.00 C ATOM 341 C GLN A 22 -6.075 4.957 1.229 1.00 0.00 C ATOM 342 O GLN A 22 -6.561 6.026 0.917 1.00 0.00 O ATOM 343 CB GLN A 22 -5.972 5.913 3.526 1.00 0.00 C ATOM 344 CG GLN A 22 -7.493 6.018 3.705 1.00 0.00 C ATOM 345 CD GLN A 22 -7.958 4.983 4.730 1.00 0.00 C ATOM 346 OE1 GLN A 22 -8.578 3.994 4.392 1.00 0.00 O ATOM 347 NE2 GLN A 22 -7.682 5.170 5.990 1.00 0.00 N ATOM 0 H GLN A 22 -3.621 5.208 2.220 1.00 0.00 H new ATOM 0 HA GLN A 22 -6.143 3.793 3.030 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -5.487 5.831 4.498 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -5.589 6.817 3.053 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -7.763 7.021 4.037 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -7.994 5.852 2.752 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -7.162 5.998 6.281 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -7.986 4.488 6.685 1.00 0.00 H new ATOM 356 N GLY A 23 -5.890 3.982 0.373 1.00 0.00 N ATOM 357 CA GLY A 23 -6.294 4.171 -1.056 1.00 0.00 C ATOM 358 C GLY A 23 -7.766 3.819 -1.246 1.00 0.00 C ATOM 359 O GLY A 23 -8.639 4.473 -0.711 1.00 0.00 O ATOM 0 H GLY A 23 -5.482 3.074 0.597 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -6.119 5.204 -1.356 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.678 3.544 -1.700 1.00 0.00 H new ATOM 363 N THR A 24 -8.014 2.787 -2.009 1.00 0.00 N ATOM 364 CA THR A 24 -9.410 2.372 -2.252 1.00 0.00 C ATOM 365 C THR A 24 -9.912 1.517 -1.095 1.00 0.00 C ATOM 366 O THR A 24 -11.013 1.699 -0.613 1.00 0.00 O ATOM 367 CB THR A 24 -9.426 1.542 -3.540 1.00 0.00 C ATOM 368 OG1 THR A 24 -8.156 0.925 -3.598 1.00 0.00 O ATOM 369 CG2 THR A 24 -9.468 2.456 -4.776 1.00 0.00 C ATOM 0 H THR A 24 -7.304 2.219 -2.471 1.00 0.00 H new ATOM 0 HA THR A 24 -10.055 3.247 -2.341 1.00 0.00 H new ATOM 0 HB THR A 24 -10.280 0.865 -3.536 1.00 0.00 H new ATOM 0 HG1 THR A 24 -7.761 1.072 -4.483 1.00 0.00 H new ATOM 0 HG21 THR A 24 -9.479 1.846 -5.679 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.367 3.072 -4.743 1.00 0.00 H new ATOM 0 HG23 THR A 24 -8.588 3.099 -4.783 1.00 0.00 H new ATOM 377 N GLY A 25 -9.088 0.595 -0.675 1.00 0.00 N ATOM 378 CA GLY A 25 -9.481 -0.298 0.454 1.00 0.00 C ATOM 379 C GLY A 25 -8.246 -0.676 1.271 1.00 0.00 C ATOM 380 O GLY A 25 -7.455 -1.497 0.857 1.00 0.00 O ATOM 0 H GLY A 25 -8.161 0.421 -1.064 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -10.209 0.205 1.091 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -9.962 -1.197 0.068 1.00 0.00 H new ATOM 384 N LYS A 26 -8.104 -0.059 2.414 1.00 0.00 N ATOM 385 CA LYS A 26 -6.932 -0.369 3.266 1.00 0.00 C ATOM 386 C LYS A 26 -7.121 -1.704 3.976 1.00 0.00 C ATOM 387 O LYS A 26 -7.132 -1.770 5.189 1.00 0.00 O ATOM 388 CB LYS A 26 -6.790 0.736 4.324 1.00 0.00 C ATOM 389 CG LYS A 26 -8.161 1.000 4.967 1.00 0.00 C ATOM 390 CD LYS A 26 -7.989 1.895 6.221 1.00 0.00 C ATOM 391 CE LYS A 26 -7.706 1.020 7.454 1.00 0.00 C ATOM 392 NZ LYS A 26 -8.971 0.442 7.981 1.00 0.00 N ATOM 0 H LYS A 26 -8.746 0.640 2.788 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.042 -0.426 2.639 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.070 0.437 5.085 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.408 1.648 3.865 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -8.822 1.486 4.250 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -8.631 0.056 5.244 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -7.170 2.598 6.067 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -8.890 2.486 6.383 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -7.016 0.219 7.189 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -7.221 1.616 8.227 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -8.764 -0.146 8.813 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -9.617 1.210 8.252 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -9.418 -0.143 7.246 1.00 0.00 H new ATOM 406 N ASN A 27 -7.266 -2.743 3.205 1.00 0.00 N ATOM 407 CA ASN A 27 -7.457 -4.084 3.806 1.00 0.00 C ATOM 408 C ASN A 27 -7.047 -5.163 2.823 1.00 0.00 C ATOM 409 O ASN A 27 -6.304 -4.913 1.895 1.00 0.00 O ATOM 410 CB ASN A 27 -8.948 -4.256 4.143 1.00 0.00 C ATOM 411 CG ASN A 27 -9.775 -4.139 2.863 1.00 0.00 C ATOM 412 OD1 ASN A 27 -9.439 -3.398 1.960 1.00 0.00 O ATOM 413 ND2 ASN A 27 -10.862 -4.850 2.743 1.00 0.00 N ATOM 0 H ASN A 27 -7.260 -2.719 2.185 1.00 0.00 H new ATOM 0 HA ASN A 27 -6.844 -4.172 4.703 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -9.117 -5.226 4.611 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -9.260 -3.497 4.861 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -11.425 -4.782 1.895 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -11.149 -5.474 3.497 1.00 0.00 H new ATOM 420 N GLY A 28 -7.533 -6.342 3.039 1.00 0.00 N ATOM 421 CA GLY A 28 -7.178 -7.452 2.120 1.00 0.00 C ATOM 422 C GLY A 28 -7.463 -7.052 0.670 1.00 0.00 C ATOM 423 O GLY A 28 -7.090 -7.753 -0.250 1.00 0.00 O ATOM 0 H GLY A 28 -8.158 -6.589 3.807 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -6.124 -7.705 2.234 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -7.750 -8.344 2.378 1.00 0.00 H new ATOM 427 N ARG A 29 -8.124 -5.922 0.496 1.00 0.00 N ATOM 428 CA ARG A 29 -8.452 -5.448 -0.896 1.00 0.00 C ATOM 429 C ARG A 29 -7.604 -4.250 -1.293 1.00 0.00 C ATOM 430 O ARG A 29 -8.059 -3.377 -2.007 1.00 0.00 O ATOM 431 CB ARG A 29 -9.930 -5.029 -0.935 1.00 0.00 C ATOM 432 CG ARG A 29 -10.798 -6.167 -0.381 1.00 0.00 C ATOM 433 CD ARG A 29 -10.510 -7.463 -1.158 1.00 0.00 C ATOM 434 NE ARG A 29 -11.684 -8.370 -1.034 1.00 0.00 N ATOM 435 CZ ARG A 29 -12.076 -8.752 0.150 1.00 0.00 C ATOM 436 NH1 ARG A 29 -11.194 -8.845 1.107 1.00 0.00 N ATOM 437 NH2 ARG A 29 -13.337 -9.026 0.336 1.00 0.00 N ATOM 0 H ARG A 29 -8.447 -5.314 1.249 1.00 0.00 H new ATOM 0 HA ARG A 29 -8.249 -6.262 -1.592 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -10.078 -4.124 -0.346 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -10.226 -4.796 -1.958 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -10.590 -6.313 0.679 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -11.853 -5.907 -0.466 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -10.316 -7.239 -2.207 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -9.616 -7.947 -0.765 1.00 0.00 H new ATOM 0 HE ARG A 29 -12.177 -8.690 -1.867 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -10.216 -8.621 0.923 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -11.482 -9.142 2.039 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -13.997 -8.940 -0.437 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -13.664 -9.326 1.254 1.00 0.00 H new ATOM 451 N VAL A 30 -6.391 -4.226 -0.834 1.00 0.00 N ATOM 452 CA VAL A 30 -5.505 -3.085 -1.186 1.00 0.00 C ATOM 453 C VAL A 30 -5.054 -3.234 -2.642 1.00 0.00 C ATOM 454 O VAL A 30 -4.876 -4.336 -3.123 1.00 0.00 O ATOM 455 CB VAL A 30 -4.279 -3.104 -0.216 1.00 0.00 C ATOM 456 CG1 VAL A 30 -3.059 -2.443 -0.875 1.00 0.00 C ATOM 457 CG2 VAL A 30 -4.644 -2.316 1.052 1.00 0.00 C ATOM 0 H VAL A 30 -5.974 -4.939 -0.235 1.00 0.00 H new ATOM 0 HA VAL A 30 -6.028 -2.134 -1.085 1.00 0.00 H new ATOM 0 HB VAL A 30 -4.033 -4.138 0.027 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -2.216 -2.466 -0.185 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -2.798 -2.985 -1.784 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -3.296 -1.409 -1.124 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -3.798 -2.320 1.739 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -4.889 -1.288 0.784 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -5.505 -2.780 1.534 1.00 0.00 H new ATOM 467 N LEU A 31 -4.874 -2.117 -3.322 1.00 0.00 N ATOM 468 CA LEU A 31 -4.435 -2.185 -4.766 1.00 0.00 C ATOM 469 C LEU A 31 -2.969 -1.805 -4.939 1.00 0.00 C ATOM 470 O LEU A 31 -2.288 -1.452 -3.997 1.00 0.00 O ATOM 471 CB LEU A 31 -5.303 -1.177 -5.573 1.00 0.00 C ATOM 472 CG LEU A 31 -6.599 -1.853 -6.031 1.00 0.00 C ATOM 473 CD1 LEU A 31 -7.466 -2.181 -4.812 1.00 0.00 C ATOM 474 CD2 LEU A 31 -7.354 -0.892 -6.948 1.00 0.00 C ATOM 0 H LEU A 31 -5.009 -1.177 -2.950 1.00 0.00 H new ATOM 0 HA LEU A 31 -4.558 -3.209 -5.118 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -5.534 -0.308 -4.957 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -4.746 -0.815 -6.438 1.00 0.00 H new ATOM 0 HG LEU A 31 -6.368 -2.775 -6.564 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -8.388 -2.662 -5.140 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -6.922 -2.853 -4.149 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -7.706 -1.261 -4.279 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -8.280 -1.360 -7.282 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -7.586 0.023 -6.404 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -6.735 -0.653 -7.813 1.00 0.00 H new ATOM 486 N LYS A 32 -2.514 -1.893 -6.165 1.00 0.00 N ATOM 487 CA LYS A 32 -1.109 -1.547 -6.455 1.00 0.00 C ATOM 488 C LYS A 32 -0.961 -0.034 -6.463 1.00 0.00 C ATOM 489 O LYS A 32 0.002 0.504 -5.953 1.00 0.00 O ATOM 490 CB LYS A 32 -0.751 -2.113 -7.857 1.00 0.00 C ATOM 491 CG LYS A 32 0.794 -2.201 -8.035 1.00 0.00 C ATOM 492 CD LYS A 32 1.339 -0.877 -8.596 1.00 0.00 C ATOM 493 CE LYS A 32 2.816 -1.052 -8.948 1.00 0.00 C ATOM 494 NZ LYS A 32 3.314 0.131 -9.700 1.00 0.00 N ATOM 0 H LYS A 32 -3.064 -2.191 -6.971 1.00 0.00 H new ATOM 0 HA LYS A 32 -0.446 -1.968 -5.700 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -1.193 -3.102 -7.980 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -1.176 -1.475 -8.632 1.00 0.00 H new ATOM 0 HG2 LYS A 32 1.266 -2.421 -7.077 1.00 0.00 H new ATOM 0 HG3 LYS A 32 1.044 -3.020 -8.709 1.00 0.00 H new ATOM 0 HD2 LYS A 32 0.774 -0.583 -9.481 1.00 0.00 H new ATOM 0 HD3 LYS A 32 1.219 -0.080 -7.862 1.00 0.00 H new ATOM 0 HE2 LYS A 32 3.400 -1.184 -8.037 1.00 0.00 H new ATOM 0 HE3 LYS A 32 2.949 -1.954 -9.546 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 4.319 -0.003 -9.932 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 2.767 0.239 -10.578 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 3.204 0.985 -9.116 1.00 0.00 H new ATOM 508 N GLU A 33 -1.933 0.630 -7.041 1.00 0.00 N ATOM 509 CA GLU A 33 -1.873 2.106 -7.091 1.00 0.00 C ATOM 510 C GLU A 33 -2.183 2.664 -5.716 1.00 0.00 C ATOM 511 O GLU A 33 -2.123 3.856 -5.486 1.00 0.00 O ATOM 512 CB GLU A 33 -2.933 2.608 -8.084 1.00 0.00 C ATOM 513 CG GLU A 33 -2.464 2.315 -9.510 1.00 0.00 C ATOM 514 CD GLU A 33 -3.539 2.765 -10.500 1.00 0.00 C ATOM 515 OE1 GLU A 33 -4.509 2.033 -10.616 1.00 0.00 O ATOM 516 OE2 GLU A 33 -3.331 3.815 -11.085 1.00 0.00 O ATOM 0 H GLU A 33 -2.755 0.209 -7.474 1.00 0.00 H new ATOM 0 HA GLU A 33 -0.880 2.429 -7.404 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -3.888 2.117 -7.894 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -3.093 3.678 -7.954 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -1.528 2.836 -9.711 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -2.268 1.249 -9.629 1.00 0.00 H new ATOM 523 N ASP A 34 -2.515 1.772 -4.821 1.00 0.00 N ATOM 524 CA ASP A 34 -2.838 2.181 -3.450 1.00 0.00 C ATOM 525 C ASP A 34 -1.584 2.720 -2.763 1.00 0.00 C ATOM 526 O ASP A 34 -1.525 3.872 -2.371 1.00 0.00 O ATOM 527 CB ASP A 34 -3.339 0.911 -2.716 1.00 0.00 C ATOM 528 CG ASP A 34 -4.377 1.276 -1.657 1.00 0.00 C ATOM 529 OD1 ASP A 34 -4.041 2.104 -0.828 1.00 0.00 O ATOM 530 OD2 ASP A 34 -5.452 0.696 -1.737 1.00 0.00 O ATOM 0 H ASP A 34 -2.573 0.769 -4.997 1.00 0.00 H new ATOM 0 HA ASP A 34 -3.594 2.966 -3.438 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -3.774 0.217 -3.435 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -2.498 0.400 -2.248 1.00 0.00 H new ATOM 535 N ILE A 35 -0.600 1.871 -2.639 1.00 0.00 N ATOM 536 CA ILE A 35 0.648 2.300 -1.994 1.00 0.00 C ATOM 537 C ILE A 35 1.390 3.292 -2.877 1.00 0.00 C ATOM 538 O ILE A 35 2.091 4.156 -2.393 1.00 0.00 O ATOM 539 CB ILE A 35 1.524 1.062 -1.761 1.00 0.00 C ATOM 540 CG1 ILE A 35 0.644 -0.091 -1.282 1.00 0.00 C ATOM 541 CG2 ILE A 35 2.570 1.407 -0.676 1.00 0.00 C ATOM 542 CD1 ILE A 35 1.502 -1.212 -0.691 1.00 0.00 C ATOM 0 H ILE A 35 -0.617 0.903 -2.960 1.00 0.00 H new ATOM 0 HA ILE A 35 0.420 2.788 -1.046 1.00 0.00 H new ATOM 0 HB ILE A 35 2.026 0.768 -2.683 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -0.061 0.269 -0.532 1.00 0.00 H new ATOM 0 HG13 ILE A 35 0.055 -0.476 -2.114 1.00 0.00 H new ATOM 0 HG21 ILE A 35 3.205 0.540 -0.494 1.00 0.00 H new ATOM 0 HG22 ILE A 35 3.184 2.241 -1.015 1.00 0.00 H new ATOM 0 HG23 ILE A 35 2.060 1.683 0.247 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.858 -2.025 -0.355 1.00 0.00 H new ATOM 0 HD12 ILE A 35 2.189 -1.584 -1.451 1.00 0.00 H new ATOM 0 HD13 ILE A 35 2.071 -0.827 0.155 1.00 0.00 H new ATOM 554 N ASP A 36 1.229 3.148 -4.164 1.00 0.00 N ATOM 555 CA ASP A 36 1.920 4.080 -5.079 1.00 0.00 C ATOM 556 C ASP A 36 1.617 5.511 -4.675 1.00 0.00 C ATOM 557 O ASP A 36 2.479 6.367 -4.693 1.00 0.00 O ATOM 558 CB ASP A 36 1.397 3.844 -6.502 1.00 0.00 C ATOM 559 CG ASP A 36 2.300 4.570 -7.500 1.00 0.00 C ATOM 560 OD1 ASP A 36 2.415 5.775 -7.349 1.00 0.00 O ATOM 561 OD2 ASP A 36 2.825 3.878 -8.357 1.00 0.00 O ATOM 0 H ASP A 36 0.655 2.433 -4.611 1.00 0.00 H new ATOM 0 HA ASP A 36 2.996 3.911 -5.034 1.00 0.00 H new ATOM 0 HB2 ASP A 36 1.377 2.777 -6.722 1.00 0.00 H new ATOM 0 HB3 ASP A 36 0.373 4.207 -6.590 1.00 0.00 H new ATOM 566 N ALA A 37 0.384 5.741 -4.313 1.00 0.00 N ATOM 567 CA ALA A 37 -0.011 7.102 -3.899 1.00 0.00 C ATOM 568 C ALA A 37 0.603 7.441 -2.548 1.00 0.00 C ATOM 569 O ALA A 37 0.972 8.570 -2.295 1.00 0.00 O ATOM 570 CB ALA A 37 -1.542 7.146 -3.774 1.00 0.00 C ATOM 0 H ALA A 37 -0.359 5.043 -4.289 1.00 0.00 H new ATOM 0 HA ALA A 37 0.339 7.822 -4.639 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -1.854 8.145 -3.469 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -1.993 6.904 -4.736 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -1.867 6.421 -3.028 1.00 0.00 H new ATOM 576 N PHE A 38 0.698 6.451 -1.694 1.00 0.00 N ATOM 577 CA PHE A 38 1.287 6.697 -0.354 1.00 0.00 C ATOM 578 C PHE A 38 2.550 7.533 -0.450 1.00 0.00 C ATOM 579 O PHE A 38 2.577 8.682 -0.056 1.00 0.00 O ATOM 580 CB PHE A 38 1.672 5.360 0.271 1.00 0.00 C ATOM 581 CG PHE A 38 2.057 5.608 1.714 1.00 0.00 C ATOM 582 CD1 PHE A 38 1.082 5.695 2.666 1.00 0.00 C ATOM 583 CD2 PHE A 38 3.387 5.734 2.088 1.00 0.00 C ATOM 584 CE1 PHE A 38 1.406 5.894 3.989 1.00 0.00 C ATOM 585 CE2 PHE A 38 3.717 5.938 3.413 1.00 0.00 C ATOM 586 CZ PHE A 38 2.723 6.017 4.363 1.00 0.00 C ATOM 0 H PHE A 38 0.394 5.493 -1.870 1.00 0.00 H new ATOM 0 HA PHE A 38 0.546 7.226 0.245 1.00 0.00 H new ATOM 0 HB2 PHE A 38 0.839 4.660 0.215 1.00 0.00 H new ATOM 0 HB3 PHE A 38 2.503 4.911 -0.273 1.00 0.00 H new ATOM 0 HD1 PHE A 38 0.045 5.607 2.378 1.00 0.00 H new ATOM 0 HD2 PHE A 38 4.165 5.672 1.342 1.00 0.00 H new ATOM 0 HE1 PHE A 38 0.625 5.953 4.733 1.00 0.00 H new ATOM 0 HE2 PHE A 38 4.753 6.035 3.704 1.00 0.00 H new ATOM 0 HZ PHE A 38 2.978 6.175 5.400 1.00 0.00 H new ATOM 596 N LEU A 39 3.579 6.933 -0.981 1.00 0.00 N ATOM 597 CA LEU A 39 4.857 7.658 -1.120 1.00 0.00 C ATOM 598 C LEU A 39 4.789 8.666 -2.262 1.00 0.00 C ATOM 599 O LEU A 39 5.074 9.833 -2.081 1.00 0.00 O ATOM 600 CB LEU A 39 5.959 6.620 -1.421 1.00 0.00 C ATOM 601 CG LEU A 39 7.306 7.329 -1.671 1.00 0.00 C ATOM 602 CD1 LEU A 39 7.650 8.237 -0.473 1.00 0.00 C ATOM 603 CD2 LEU A 39 8.402 6.268 -1.836 1.00 0.00 C ATOM 0 H LEU A 39 3.583 5.972 -1.323 1.00 0.00 H new ATOM 0 HA LEU A 39 5.070 8.202 -0.200 1.00 0.00 H new ATOM 0 HB2 LEU A 39 6.054 5.927 -0.585 1.00 0.00 H new ATOM 0 HB3 LEU A 39 5.683 6.029 -2.295 1.00 0.00 H new ATOM 0 HG LEU A 39 7.236 7.938 -2.572 1.00 0.00 H new ATOM 0 HD11 LEU A 39 8.602 8.735 -0.655 1.00 0.00 H new ATOM 0 HD12 LEU A 39 6.868 8.985 -0.347 1.00 0.00 H new ATOM 0 HD13 LEU A 39 7.724 7.633 0.432 1.00 0.00 H new ATOM 0 HD21 LEU A 39 9.359 6.758 -2.013 1.00 0.00 H new ATOM 0 HD22 LEU A 39 8.465 5.666 -0.930 1.00 0.00 H new ATOM 0 HD23 LEU A 39 8.161 5.625 -2.683 1.00 0.00 H new