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+ 165:sc= -0.0197 (180deg=-0.351) USER MOD Single : A 10 TYR OH : rot 30:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= -0.11 K(o=-0.11,f=-1.8!) USER MOD Single : A 24 THR OG1 : rot -120:sc= -0.648 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -0.826 K(o=-0.83,f=-11!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 72 N VAL A 7 2.127 -7.279 -4.246 1.00 0.00 N ATOM 73 CA VAL A 7 1.566 -5.979 -3.729 1.00 0.00 C ATOM 74 C VAL A 7 2.278 -5.542 -2.449 1.00 0.00 C ATOM 75 O VAL A 7 3.023 -4.582 -2.447 1.00 0.00 O ATOM 76 CB VAL A 7 0.070 -6.192 -3.412 1.00 0.00 C ATOM 77 CG1 VAL A 7 -0.499 -4.926 -2.754 1.00 0.00 C ATOM 78 CG2 VAL A 7 -0.686 -6.460 -4.717 1.00 0.00 C ATOM 0 HA VAL A 7 1.707 -5.207 -4.485 1.00 0.00 H new ATOM 0 HB VAL A 7 -0.043 -7.039 -2.735 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -1.555 -5.076 -2.530 1.00 0.00 H new ATOM 0 HG12 VAL A 7 0.042 -4.721 -1.830 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.389 -4.081 -3.434 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -1.743 -6.611 -4.500 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -0.571 -5.607 -5.386 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -0.282 -7.353 -5.195 1.00 0.00 H new ATOM 88 N ARG A 8 2.036 -6.251 -1.383 1.00 0.00 N ATOM 89 CA ARG A 8 2.692 -5.883 -0.103 1.00 0.00 C ATOM 90 C ARG A 8 4.211 -5.878 -0.242 1.00 0.00 C ATOM 91 O ARG A 8 4.880 -5.035 0.320 1.00 0.00 O ATOM 92 CB ARG A 8 2.292 -6.917 0.962 1.00 0.00 C ATOM 93 CG ARG A 8 2.924 -6.529 2.313 1.00 0.00 C ATOM 94 CD ARG A 8 2.174 -7.240 3.453 1.00 0.00 C ATOM 95 NE ARG A 8 0.932 -6.478 3.760 1.00 0.00 N ATOM 96 CZ ARG A 8 0.055 -6.984 4.583 1.00 0.00 C ATOM 97 NH1 ARG A 8 -0.579 -8.070 4.239 1.00 0.00 N ATOM 98 NH2 ARG A 8 -0.157 -6.387 5.724 1.00 0.00 N ATOM 0 H ARG A 8 1.418 -7.062 -1.344 1.00 0.00 H new ATOM 0 HA ARG A 8 2.371 -4.881 0.182 1.00 0.00 H new ATOM 0 HB2 ARG A 8 1.207 -6.960 1.054 1.00 0.00 H new ATOM 0 HB3 ARG A 8 2.626 -7.911 0.664 1.00 0.00 H new ATOM 0 HG2 ARG A 8 3.978 -6.808 2.327 1.00 0.00 H new ATOM 0 HG3 ARG A 8 2.878 -5.449 2.451 1.00 0.00 H new ATOM 0 HD2 ARG A 8 1.928 -8.262 3.163 1.00 0.00 H new ATOM 0 HD3 ARG A 8 2.806 -7.303 4.339 1.00 0.00 H new ATOM 0 HE ARG A 8 0.768 -5.568 3.330 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -0.386 -8.510 3.339 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -1.268 -8.480 4.870 1.00 0.00 H new ATOM 0 HH21 ARG A 8 0.359 -5.539 5.960 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -0.839 -6.768 6.380 1.00 0.00 H new ATOM 112 N LYS A 9 4.730 -6.814 -0.988 1.00 0.00 N ATOM 113 CA LYS A 9 6.200 -6.863 -1.162 1.00 0.00 C ATOM 114 C LYS A 9 6.729 -5.518 -1.614 1.00 0.00 C ATOM 115 O LYS A 9 7.708 -5.030 -1.095 1.00 0.00 O ATOM 116 CB LYS A 9 6.518 -7.918 -2.227 1.00 0.00 C ATOM 117 CG LYS A 9 6.273 -9.333 -1.638 1.00 0.00 C ATOM 118 CD LYS A 9 5.852 -10.287 -2.757 1.00 0.00 C ATOM 119 CE LYS A 9 5.884 -11.721 -2.228 1.00 0.00 C ATOM 120 NZ LYS A 9 5.005 -11.855 -1.034 1.00 0.00 N ATOM 0 H LYS A 9 4.203 -7.537 -1.478 1.00 0.00 H new ATOM 0 HA LYS A 9 6.672 -7.115 -0.213 1.00 0.00 H new ATOM 0 HB2 LYS A 9 5.892 -7.764 -3.106 1.00 0.00 H new ATOM 0 HB3 LYS A 9 7.554 -7.822 -2.553 1.00 0.00 H new ATOM 0 HG2 LYS A 9 7.179 -9.699 -1.155 1.00 0.00 H new ATOM 0 HG3 LYS A 9 5.499 -9.290 -0.872 1.00 0.00 H new ATOM 0 HD2 LYS A 9 4.850 -10.037 -3.107 1.00 0.00 H new ATOM 0 HD3 LYS A 9 6.523 -10.186 -3.610 1.00 0.00 H new ATOM 0 HE2 LYS A 9 5.557 -12.410 -3.007 1.00 0.00 H new ATOM 0 HE3 LYS A 9 6.906 -11.996 -1.968 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 4.835 -12.862 -0.840 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 5.467 -11.417 -0.212 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 4.098 -11.379 -1.215 1.00 0.00 H new ATOM 134 N TYR A 10 6.084 -4.938 -2.581 1.00 0.00 N ATOM 135 CA TYR A 10 6.549 -3.628 -3.060 1.00 0.00 C ATOM 136 C TYR A 10 6.639 -2.666 -1.876 1.00 0.00 C ATOM 137 O TYR A 10 7.617 -1.975 -1.693 1.00 0.00 O ATOM 138 CB TYR A 10 5.518 -3.117 -4.091 1.00 0.00 C ATOM 139 CG TYR A 10 5.611 -1.601 -4.223 1.00 0.00 C ATOM 140 CD1 TYR A 10 4.869 -0.795 -3.396 1.00 0.00 C ATOM 141 CD2 TYR A 10 6.432 -1.028 -5.159 1.00 0.00 C ATOM 142 CE1 TYR A 10 4.941 0.571 -3.498 1.00 0.00 C ATOM 143 CE2 TYR A 10 6.511 0.346 -5.271 1.00 0.00 C ATOM 144 CZ TYR A 10 5.763 1.158 -4.439 1.00 0.00 C ATOM 145 OH TYR A 10 5.838 2.531 -4.547 1.00 0.00 O ATOM 0 H TYR A 10 5.262 -5.316 -3.053 1.00 0.00 H new ATOM 0 HA TYR A 10 7.534 -3.702 -3.521 1.00 0.00 H new ATOM 0 HB2 TYR A 10 5.698 -3.585 -5.059 1.00 0.00 H new ATOM 0 HB3 TYR A 10 4.512 -3.401 -3.782 1.00 0.00 H new ATOM 0 HD1 TYR A 10 4.221 -1.242 -2.656 1.00 0.00 H new ATOM 0 HD2 TYR A 10 7.021 -1.655 -5.813 1.00 0.00 H new ATOM 0 HE1 TYR A 10 4.351 1.191 -2.839 1.00 0.00 H new ATOM 0 HE2 TYR A 10 7.160 0.788 -6.012 1.00 0.00 H new ATOM 0 HH TYR A 10 5.673 2.938 -3.671 1.00 0.00 H new ATOM 155 N ALA A 11 5.605 -2.652 -1.108 1.00 0.00 N ATOM 156 CA ALA A 11 5.569 -1.766 0.072 1.00 0.00 C ATOM 157 C ALA A 11 6.834 -1.915 0.896 1.00 0.00 C ATOM 158 O ALA A 11 7.424 -0.945 1.330 1.00 0.00 O ATOM 159 CB ALA A 11 4.366 -2.185 0.944 1.00 0.00 C ATOM 0 H ALA A 11 4.771 -3.223 -1.246 1.00 0.00 H new ATOM 0 HA ALA A 11 5.485 -0.730 -0.257 1.00 0.00 H new ATOM 0 HB1 ALA A 11 4.315 -1.545 1.825 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.446 -2.083 0.368 1.00 0.00 H new ATOM 0 HB3 ALA A 11 4.486 -3.223 1.255 1.00 0.00 H new ATOM 165 N ARG A 12 7.220 -3.131 1.090 1.00 0.00 N ATOM 166 CA ARG A 12 8.435 -3.396 1.878 1.00 0.00 C ATOM 167 C ARG A 12 9.638 -2.690 1.268 1.00 0.00 C ATOM 168 O ARG A 12 10.431 -2.095 1.970 1.00 0.00 O ATOM 169 CB ARG A 12 8.693 -4.913 1.883 1.00 0.00 C ATOM 170 CG ARG A 12 7.449 -5.664 2.412 1.00 0.00 C ATOM 171 CD ARG A 12 7.400 -5.592 3.947 1.00 0.00 C ATOM 172 NE ARG A 12 8.680 -6.111 4.506 1.00 0.00 N ATOM 173 CZ ARG A 12 8.978 -5.871 5.755 1.00 0.00 C ATOM 174 NH1 ARG A 12 8.818 -4.663 6.221 1.00 0.00 N ATOM 175 NH2 ARG A 12 9.423 -6.849 6.496 1.00 0.00 N ATOM 0 H ARG A 12 6.742 -3.959 0.734 1.00 0.00 H new ATOM 0 HA ARG A 12 8.291 -3.024 2.892 1.00 0.00 H new ATOM 0 HB2 ARG A 12 8.930 -5.252 0.875 1.00 0.00 H new ATOM 0 HB3 ARG A 12 9.557 -5.140 2.507 1.00 0.00 H new ATOM 0 HG2 ARG A 12 6.544 -5.226 1.991 1.00 0.00 H new ATOM 0 HG3 ARG A 12 7.479 -6.705 2.090 1.00 0.00 H new ATOM 0 HD2 ARG A 12 7.240 -4.563 4.269 1.00 0.00 H new ATOM 0 HD3 ARG A 12 6.561 -6.178 4.323 1.00 0.00 H new ATOM 0 HE ARG A 12 9.318 -6.649 3.919 1.00 0.00 H new ATOM 0 HH11 ARG A 12 8.465 -3.924 5.613 1.00 0.00 H new ATOM 0 HH12 ARG A 12 9.046 -4.457 7.194 1.00 0.00 H new ATOM 0 HH21 ARG A 12 9.533 -7.782 6.098 1.00 0.00 H new ATOM 0 HH22 ARG A 12 9.661 -6.681 7.473 1.00 0.00 H new ATOM 189 N GLU A 13 9.755 -2.765 -0.029 1.00 0.00 N ATOM 190 CA GLU A 13 10.906 -2.098 -0.690 1.00 0.00 C ATOM 191 C GLU A 13 10.920 -0.610 -0.363 1.00 0.00 C ATOM 192 O GLU A 13 11.968 -0.006 -0.255 1.00 0.00 O ATOM 193 CB GLU A 13 10.771 -2.272 -2.214 1.00 0.00 C ATOM 194 CG GLU A 13 10.985 -3.746 -2.569 1.00 0.00 C ATOM 195 CD GLU A 13 10.579 -3.983 -4.027 1.00 0.00 C ATOM 196 OE1 GLU A 13 10.377 -2.987 -4.703 1.00 0.00 O ATOM 197 OE2 GLU A 13 10.495 -5.148 -4.381 1.00 0.00 O ATOM 0 H GLU A 13 9.111 -3.253 -0.651 1.00 0.00 H new ATOM 0 HA GLU A 13 11.832 -2.548 -0.332 1.00 0.00 H new ATOM 0 HB2 GLU A 13 9.785 -1.945 -2.544 1.00 0.00 H new ATOM 0 HB3 GLU A 13 11.503 -1.650 -2.730 1.00 0.00 H new ATOM 0 HG2 GLU A 13 12.030 -4.019 -2.422 1.00 0.00 H new ATOM 0 HG3 GLU A 13 10.394 -4.380 -1.908 1.00 0.00 H new ATOM 204 N LYS A 14 9.747 -0.042 -0.210 1.00 0.00 N ATOM 205 CA LYS A 14 9.660 1.413 0.114 1.00 0.00 C ATOM 206 C LYS A 14 9.574 1.620 1.623 1.00 0.00 C ATOM 207 O LYS A 14 9.677 2.730 2.107 1.00 0.00 O ATOM 208 CB LYS A 14 8.383 1.980 -0.536 1.00 0.00 C ATOM 209 CG LYS A 14 8.281 1.476 -1.982 1.00 0.00 C ATOM 210 CD LYS A 14 9.559 1.857 -2.745 1.00 0.00 C ATOM 211 CE LYS A 14 9.301 1.765 -4.253 1.00 0.00 C ATOM 212 NZ LYS A 14 10.499 2.216 -5.015 1.00 0.00 N ATOM 0 H LYS A 14 8.851 -0.523 -0.296 1.00 0.00 H new ATOM 0 HA LYS A 14 10.549 1.919 -0.263 1.00 0.00 H new ATOM 0 HB2 LYS A 14 7.505 1.671 0.031 1.00 0.00 H new ATOM 0 HB3 LYS A 14 8.406 3.070 -0.520 1.00 0.00 H new ATOM 0 HG2 LYS A 14 8.146 0.394 -1.993 1.00 0.00 H new ATOM 0 HG3 LYS A 14 7.409 1.911 -2.470 1.00 0.00 H new ATOM 0 HD2 LYS A 14 9.866 2.868 -2.479 1.00 0.00 H new ATOM 0 HD3 LYS A 14 10.375 1.192 -2.464 1.00 0.00 H new ATOM 0 HE2 LYS A 14 9.055 0.738 -4.524 1.00 0.00 H new ATOM 0 HE3 LYS A 14 8.441 2.379 -4.519 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 10.308 2.147 -6.035 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 10.716 3.203 -4.769 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 11.311 1.613 -4.774 1.00 0.00 H new ATOM 226 N GLY A 15 9.385 0.544 2.341 1.00 0.00 N ATOM 227 CA GLY A 15 9.289 0.658 3.825 1.00 0.00 C ATOM 228 C GLY A 15 7.919 1.207 4.232 1.00 0.00 C ATOM 229 O GLY A 15 7.629 1.361 5.402 1.00 0.00 O ATOM 0 H GLY A 15 9.294 -0.401 1.968 1.00 0.00 H new ATOM 0 HA2 GLY A 15 9.446 -0.319 4.282 1.00 0.00 H new ATOM 0 HA3 GLY A 15 10.076 1.314 4.197 1.00 0.00 H new ATOM 233 N VAL A 16 7.104 1.490 3.254 1.00 0.00 N ATOM 234 CA VAL A 16 5.754 2.027 3.559 1.00 0.00 C ATOM 235 C VAL A 16 4.869 0.948 4.174 1.00 0.00 C ATOM 236 O VAL A 16 4.682 -0.108 3.600 1.00 0.00 O ATOM 237 CB VAL A 16 5.117 2.512 2.234 1.00 0.00 C ATOM 238 CG1 VAL A 16 3.634 2.842 2.457 1.00 0.00 C ATOM 239 CG2 VAL A 16 5.841 3.776 1.761 1.00 0.00 C ATOM 0 H VAL A 16 7.315 1.373 2.263 1.00 0.00 H new ATOM 0 HA VAL A 16 5.843 2.846 4.272 1.00 0.00 H new ATOM 0 HB VAL A 16 5.205 1.725 1.485 1.00 0.00 H new ATOM 0 HG11 VAL A 16 3.192 3.183 1.521 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.111 1.950 2.802 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.545 3.628 3.207 1.00 0.00 H new ATOM 0 HG21 VAL A 16 5.397 4.122 0.828 1.00 0.00 H new ATOM 0 HG22 VAL A 16 5.747 4.554 2.518 1.00 0.00 H new ATOM 0 HG23 VAL A 16 6.896 3.552 1.600 1.00 0.00 H new ATOM 249 N ASP A 17 4.338 1.232 5.334 1.00 0.00 N ATOM 250 CA ASP A 17 3.463 0.234 5.995 1.00 0.00 C ATOM 251 C ASP A 17 2.088 0.230 5.340 1.00 0.00 C ATOM 252 O ASP A 17 1.301 1.135 5.536 1.00 0.00 O ATOM 253 CB ASP A 17 3.312 0.618 7.473 1.00 0.00 C ATOM 254 CG ASP A 17 2.588 -0.508 8.215 1.00 0.00 C ATOM 255 OD1 ASP A 17 1.879 -1.233 7.536 1.00 0.00 O ATOM 256 OD2 ASP A 17 2.783 -0.579 9.417 1.00 0.00 O ATOM 0 H ASP A 17 4.473 2.105 5.844 1.00 0.00 H new ATOM 0 HA ASP A 17 3.906 -0.758 5.901 1.00 0.00 H new ATOM 0 HB2 ASP A 17 4.292 0.791 7.918 1.00 0.00 H new ATOM 0 HB3 ASP A 17 2.752 1.548 7.564 1.00 0.00 H new ATOM 261 N ILE A 18 1.832 -0.791 4.571 1.00 0.00 N ATOM 262 CA ILE A 18 0.519 -0.902 3.873 1.00 0.00 C ATOM 263 C ILE A 18 -0.640 -0.409 4.738 1.00 0.00 C ATOM 264 O ILE A 18 -1.524 0.282 4.274 1.00 0.00 O ATOM 265 CB ILE A 18 0.306 -2.390 3.523 1.00 0.00 C ATOM 266 CG1 ILE A 18 -0.741 -2.515 2.424 1.00 0.00 C ATOM 267 CG2 ILE A 18 -0.186 -3.177 4.768 1.00 0.00 C ATOM 268 CD1 ILE A 18 -0.836 -3.979 1.966 1.00 0.00 C ATOM 0 H ILE A 18 2.480 -1.559 4.394 1.00 0.00 H new ATOM 0 HA ILE A 18 0.537 -0.276 2.981 1.00 0.00 H new ATOM 0 HB ILE A 18 1.257 -2.802 3.186 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -1.710 -2.174 2.790 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -0.476 -1.876 1.581 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -0.331 -4.224 4.503 1.00 0.00 H new ATOM 0 HG22 ILE A 18 0.557 -3.103 5.562 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -1.130 -2.757 5.114 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -1.586 -4.066 1.180 1.00 0.00 H new ATOM 0 HD12 ILE A 18 0.131 -4.304 1.583 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -1.121 -4.607 2.810 1.00 0.00 H new ATOM 280 N ARG A 19 -0.601 -0.776 5.969 1.00 0.00 N ATOM 281 CA ARG A 19 -1.680 -0.355 6.902 1.00 0.00 C ATOM 282 C ARG A 19 -1.964 1.152 6.829 1.00 0.00 C ATOM 283 O ARG A 19 -3.088 1.557 6.604 1.00 0.00 O ATOM 284 CB ARG A 19 -1.239 -0.705 8.331 1.00 0.00 C ATOM 285 CG ARG A 19 -2.427 -0.532 9.282 1.00 0.00 C ATOM 286 CD ARG A 19 -2.097 -1.198 10.617 1.00 0.00 C ATOM 287 NE ARG A 19 -0.766 -0.720 11.079 1.00 0.00 N ATOM 288 CZ ARG A 19 -0.657 0.474 11.593 1.00 0.00 C ATOM 289 NH1 ARG A 19 -1.616 0.923 12.358 1.00 0.00 N ATOM 290 NH2 ARG A 19 0.403 1.182 11.323 1.00 0.00 N ATOM 0 H ARG A 19 0.131 -1.353 6.383 1.00 0.00 H new ATOM 0 HA ARG A 19 -2.595 -0.875 6.619 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -0.873 -1.731 8.370 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -0.415 -0.061 8.638 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -2.638 0.527 9.432 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -3.323 -0.978 8.850 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -2.861 -0.958 11.357 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -2.090 -2.282 10.506 1.00 0.00 H new ATOM 0 HE ARG A 19 0.054 -1.321 10.995 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -2.433 0.342 12.545 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -1.547 1.854 12.768 1.00 0.00 H new ATOM 0 HH21 ARG A 19 1.131 0.801 10.718 1.00 0.00 H new ATOM 0 HH22 ARG A 19 0.505 2.118 11.716 1.00 0.00 H new ATOM 304 N LEU A 20 -0.949 1.952 7.017 1.00 0.00 N ATOM 305 CA LEU A 20 -1.157 3.423 6.962 1.00 0.00 C ATOM 306 C LEU A 20 -1.845 3.841 5.676 1.00 0.00 C ATOM 307 O LEU A 20 -2.724 4.681 5.682 1.00 0.00 O ATOM 308 CB LEU A 20 0.214 4.118 7.005 1.00 0.00 C ATOM 309 CG LEU A 20 0.958 3.740 8.297 1.00 0.00 C ATOM 310 CD1 LEU A 20 2.425 4.184 8.174 1.00 0.00 C ATOM 311 CD2 LEU A 20 0.319 4.453 9.502 1.00 0.00 C ATOM 0 H LEU A 20 0.007 1.651 7.205 1.00 0.00 H new ATOM 0 HA LEU A 20 -1.782 3.706 7.809 1.00 0.00 H new ATOM 0 HB2 LEU A 20 0.805 3.827 6.137 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.084 5.199 6.954 1.00 0.00 H new ATOM 0 HG LEU A 20 0.898 2.662 8.445 1.00 0.00 H new ATOM 0 HD11 LEU A 20 2.962 3.921 9.085 1.00 0.00 H new ATOM 0 HD12 LEU A 20 2.887 3.683 7.323 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.467 5.263 8.027 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.853 4.179 10.412 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.376 5.532 9.359 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -0.725 4.154 9.590 1.00 0.00 H new ATOM 323 N VAL A 21 -1.436 3.254 4.595 1.00 0.00 N ATOM 324 CA VAL A 21 -2.056 3.612 3.297 1.00 0.00 C ATOM 325 C VAL A 21 -3.570 3.603 3.373 1.00 0.00 C ATOM 326 O VAL A 21 -4.162 2.803 4.067 1.00 0.00 O ATOM 327 CB VAL A 21 -1.589 2.606 2.238 1.00 0.00 C ATOM 328 CG1 VAL A 21 -1.990 3.113 0.849 1.00 0.00 C ATOM 329 CG2 VAL A 21 -0.066 2.491 2.302 1.00 0.00 C ATOM 0 H VAL A 21 -0.703 2.546 4.552 1.00 0.00 H new ATOM 0 HA VAL A 21 -1.747 4.624 3.034 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.047 1.635 2.424 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.660 2.401 0.093 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.074 3.219 0.799 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.522 4.080 0.666 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.277 1.778 1.553 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.381 3.466 2.106 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.232 2.148 3.293 1.00 0.00 H new ATOM 339 N GLN A 22 -4.172 4.520 2.648 1.00 0.00 N ATOM 340 CA GLN A 22 -5.651 4.623 2.631 1.00 0.00 C ATOM 341 C GLN A 22 -6.153 4.871 1.210 1.00 0.00 C ATOM 342 O GLN A 22 -6.766 5.885 0.937 1.00 0.00 O ATOM 343 CB GLN A 22 -6.034 5.829 3.497 1.00 0.00 C ATOM 344 CG GLN A 22 -7.559 5.836 3.737 1.00 0.00 C ATOM 345 CD GLN A 22 -8.013 7.256 4.099 1.00 0.00 C ATOM 346 OE1 GLN A 22 -7.440 8.233 3.658 1.00 0.00 O ATOM 347 NE2 GLN A 22 -9.035 7.410 4.894 1.00 0.00 N ATOM 0 H GLN A 22 -3.688 5.203 2.065 1.00 0.00 H new ATOM 0 HA GLN A 22 -6.092 3.698 3.003 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -5.507 5.786 4.450 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -5.730 6.753 3.005 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -8.080 5.493 2.843 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -7.815 5.145 4.540 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -9.519 6.593 5.267 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -9.350 8.347 5.143 1.00 0.00 H new ATOM 356 N GLY A 23 -5.877 3.951 0.324 1.00 0.00 N ATOM 357 CA GLY A 23 -6.343 4.140 -1.084 1.00 0.00 C ATOM 358 C GLY A 23 -7.819 3.778 -1.196 1.00 0.00 C ATOM 359 O GLY A 23 -8.664 4.429 -0.615 1.00 0.00 O ATOM 0 H GLY A 23 -5.359 3.092 0.507 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -6.189 5.174 -1.391 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.755 3.517 -1.758 1.00 0.00 H new ATOM 363 N THR A 24 -8.106 2.745 -1.939 1.00 0.00 N ATOM 364 CA THR A 24 -9.516 2.337 -2.091 1.00 0.00 C ATOM 365 C THR A 24 -9.972 1.579 -0.852 1.00 0.00 C ATOM 366 O THR A 24 -10.999 1.874 -0.275 1.00 0.00 O ATOM 367 CB THR A 24 -9.607 1.419 -3.314 1.00 0.00 C ATOM 368 OG1 THR A 24 -8.367 0.742 -3.365 1.00 0.00 O ATOM 369 CG2 THR A 24 -9.652 2.241 -4.611 1.00 0.00 C ATOM 0 H THR A 24 -7.426 2.174 -2.441 1.00 0.00 H new ATOM 0 HA THR A 24 -10.153 3.213 -2.217 1.00 0.00 H new ATOM 0 HB THR A 24 -10.488 0.782 -3.234 1.00 0.00 H new ATOM 0 HG1 THR A 24 -7.921 0.940 -4.215 1.00 0.00 H new ATOM 0 HG21 THR A 24 -9.716 1.568 -5.466 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.524 2.895 -4.597 1.00 0.00 H new ATOM 0 HG23 THR A 24 -8.748 2.844 -4.691 1.00 0.00 H new ATOM 377 N GLY A 25 -9.186 0.610 -0.469 1.00 0.00 N ATOM 378 CA GLY A 25 -9.525 -0.201 0.731 1.00 0.00 C ATOM 379 C GLY A 25 -8.238 -0.693 1.392 1.00 0.00 C ATOM 380 O GLY A 25 -7.547 -1.538 0.856 1.00 0.00 O ATOM 0 H GLY A 25 -8.320 0.345 -0.939 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -10.103 0.397 1.436 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -10.148 -1.049 0.446 1.00 0.00 H new ATOM 384 N LYS A 26 -7.934 -0.147 2.540 1.00 0.00 N ATOM 385 CA LYS A 26 -6.696 -0.572 3.243 1.00 0.00 C ATOM 386 C LYS A 26 -6.877 -1.928 3.901 1.00 0.00 C ATOM 387 O LYS A 26 -6.470 -2.136 5.028 1.00 0.00 O ATOM 388 CB LYS A 26 -6.360 0.470 4.318 1.00 0.00 C ATOM 389 CG LYS A 26 -7.615 0.796 5.128 1.00 0.00 C ATOM 390 CD LYS A 26 -7.219 1.648 6.335 1.00 0.00 C ATOM 391 CE LYS A 26 -8.484 2.153 7.029 1.00 0.00 C ATOM 392 NZ LYS A 26 -8.129 3.066 8.153 1.00 0.00 N ATOM 0 H LYS A 26 -8.486 0.568 3.015 1.00 0.00 H new ATOM 0 HA LYS A 26 -5.888 -0.651 2.515 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.579 0.089 4.976 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.971 1.375 3.852 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -8.335 1.331 4.509 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -8.100 -0.123 5.458 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -6.619 1.060 7.029 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -6.604 2.489 6.016 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -9.116 2.677 6.312 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -9.062 1.309 7.406 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -8.998 3.401 8.615 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -7.544 2.554 8.844 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -7.597 3.880 7.784 1.00 0.00 H new ATOM 406 N ASN A 27 -7.490 -2.833 3.176 1.00 0.00 N ATOM 407 CA ASN A 27 -7.727 -4.207 3.715 1.00 0.00 C ATOM 408 C ASN A 27 -7.024 -5.235 2.846 1.00 0.00 C ATOM 409 O ASN A 27 -6.173 -4.899 2.046 1.00 0.00 O ATOM 410 CB ASN A 27 -9.239 -4.483 3.678 1.00 0.00 C ATOM 411 CG ASN A 27 -9.743 -4.345 2.240 1.00 0.00 C ATOM 412 OD1 ASN A 27 -9.133 -3.691 1.418 1.00 0.00 O ATOM 413 ND2 ASN A 27 -10.850 -4.943 1.897 1.00 0.00 N ATOM 0 H ASN A 27 -7.837 -2.677 2.230 1.00 0.00 H new ATOM 0 HA ASN A 27 -7.342 -4.274 4.733 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -9.447 -5.485 4.054 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -9.764 -3.783 4.328 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -11.200 -4.860 0.942 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -11.366 -5.493 2.583 1.00 0.00 H new ATOM 420 N GLY A 28 -7.388 -6.468 3.014 1.00 0.00 N ATOM 421 CA GLY A 28 -6.745 -7.531 2.199 1.00 0.00 C ATOM 422 C GLY A 28 -6.965 -7.264 0.707 1.00 0.00 C ATOM 423 O GLY A 28 -6.450 -7.976 -0.132 1.00 0.00 O ATOM 0 H GLY A 28 -8.097 -6.787 3.674 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -5.677 -7.568 2.415 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -7.158 -8.504 2.466 1.00 0.00 H new ATOM 427 N ARG A 29 -7.731 -6.230 0.408 1.00 0.00 N ATOM 428 CA ARG A 29 -8.007 -5.888 -1.031 1.00 0.00 C ATOM 429 C ARG A 29 -7.324 -4.588 -1.436 1.00 0.00 C ATOM 430 O ARG A 29 -7.899 -3.775 -2.130 1.00 0.00 O ATOM 431 CB ARG A 29 -9.524 -5.717 -1.206 1.00 0.00 C ATOM 432 CG ARG A 29 -10.242 -6.974 -0.694 1.00 0.00 C ATOM 433 CD ARG A 29 -9.736 -8.210 -1.459 1.00 0.00 C ATOM 434 NE ARG A 29 -10.784 -9.270 -1.414 1.00 0.00 N ATOM 435 CZ ARG A 29 -10.540 -10.437 -1.952 1.00 0.00 C ATOM 436 NH1 ARG A 29 -9.672 -11.225 -1.380 1.00 0.00 N ATOM 437 NH2 ARG A 29 -11.180 -10.779 -3.037 1.00 0.00 N ATOM 0 H ARG A 29 -8.172 -5.615 1.092 1.00 0.00 H new ATOM 0 HA ARG A 29 -7.620 -6.691 -1.659 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -9.868 -4.840 -0.658 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -9.763 -5.550 -2.256 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -10.063 -7.097 0.374 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -11.319 -6.868 -0.826 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -9.510 -7.947 -2.492 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -8.811 -8.576 -1.014 1.00 0.00 H new ATOM 0 HE ARG A 29 -11.683 -9.087 -0.968 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -9.197 -10.927 -0.528 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -9.469 -12.139 -1.785 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -11.858 -10.140 -3.452 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -11.002 -11.685 -3.470 1.00 0.00 H new ATOM 451 N VAL A 30 -6.112 -4.414 -0.995 1.00 0.00 N ATOM 452 CA VAL A 30 -5.379 -3.170 -1.350 1.00 0.00 C ATOM 453 C VAL A 30 -4.951 -3.232 -2.823 1.00 0.00 C ATOM 454 O VAL A 30 -4.825 -4.303 -3.384 1.00 0.00 O ATOM 455 CB VAL A 30 -4.126 -3.066 -0.415 1.00 0.00 C ATOM 456 CG1 VAL A 30 -3.000 -2.271 -1.095 1.00 0.00 C ATOM 457 CG2 VAL A 30 -4.527 -2.338 0.871 1.00 0.00 C ATOM 0 H VAL A 30 -5.600 -5.073 -0.409 1.00 0.00 H new ATOM 0 HA VAL A 30 -6.012 -2.293 -1.216 1.00 0.00 H new ATOM 0 HB VAL A 30 -3.768 -4.073 -0.198 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -2.141 -2.212 -0.427 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -2.708 -2.771 -2.018 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -3.352 -1.265 -1.323 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -3.662 -2.260 1.530 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -4.888 -1.339 0.626 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -5.317 -2.896 1.374 1.00 0.00 H new ATOM 467 N LEU A 31 -4.734 -2.073 -3.425 1.00 0.00 N ATOM 468 CA LEU A 31 -4.311 -2.056 -4.875 1.00 0.00 C ATOM 469 C LEU A 31 -2.826 -1.710 -5.013 1.00 0.00 C ATOM 470 O LEU A 31 -2.165 -1.379 -4.050 1.00 0.00 O ATOM 471 CB LEU A 31 -5.149 -0.970 -5.610 1.00 0.00 C ATOM 472 CG LEU A 31 -6.451 -1.588 -6.137 1.00 0.00 C ATOM 473 CD1 LEU A 31 -7.326 -2.013 -4.956 1.00 0.00 C ATOM 474 CD2 LEU A 31 -7.196 -0.545 -6.970 1.00 0.00 C ATOM 0 H LEU A 31 -4.829 -1.157 -2.986 1.00 0.00 H new ATOM 0 HA LEU A 31 -4.475 -3.044 -5.305 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -5.375 -0.149 -4.929 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -4.574 -0.551 -6.436 1.00 0.00 H new ATOM 0 HG LEU A 31 -6.224 -2.459 -6.752 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -8.251 -2.452 -5.328 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -6.792 -2.748 -4.354 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -7.559 -1.142 -4.343 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -8.123 -0.976 -7.349 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -7.426 0.321 -6.349 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -6.571 -0.235 -7.808 1.00 0.00 H new ATOM 486 N LYS A 32 -2.328 -1.809 -6.220 1.00 0.00 N ATOM 487 CA LYS A 32 -0.899 -1.489 -6.442 1.00 0.00 C ATOM 488 C LYS A 32 -0.708 0.017 -6.452 1.00 0.00 C ATOM 489 O LYS A 32 0.269 0.527 -5.939 1.00 0.00 O ATOM 490 CB LYS A 32 -0.466 -2.052 -7.806 1.00 0.00 C ATOM 491 CG LYS A 32 1.066 -2.023 -7.890 1.00 0.00 C ATOM 492 CD LYS A 32 1.498 -2.237 -9.341 1.00 0.00 C ATOM 493 CE LYS A 32 3.015 -2.441 -9.387 1.00 0.00 C ATOM 494 NZ LYS A 32 3.487 -2.528 -10.797 1.00 0.00 N ATOM 0 H LYS A 32 -2.849 -2.095 -7.049 1.00 0.00 H new ATOM 0 HA LYS A 32 -0.301 -1.929 -5.644 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -0.831 -3.072 -7.926 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -0.899 -1.461 -8.613 1.00 0.00 H new ATOM 0 HG2 LYS A 32 1.444 -1.068 -7.523 1.00 0.00 H new ATOM 0 HG3 LYS A 32 1.491 -2.799 -7.254 1.00 0.00 H new ATOM 0 HD2 LYS A 32 0.989 -3.105 -9.761 1.00 0.00 H new ATOM 0 HD3 LYS A 32 1.216 -1.377 -9.948 1.00 0.00 H new ATOM 0 HE2 LYS A 32 3.514 -1.615 -8.880 1.00 0.00 H new ATOM 0 HE3 LYS A 32 3.282 -3.352 -8.851 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 4.518 -2.666 -10.810 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 3.024 -3.331 -11.269 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 3.249 -1.648 -11.298 1.00 0.00 H new ATOM 508 N GLU A 33 -1.654 0.709 -7.040 1.00 0.00 N ATOM 509 CA GLU A 33 -1.546 2.183 -7.092 1.00 0.00 C ATOM 510 C GLU A 33 -1.910 2.758 -5.738 1.00 0.00 C ATOM 511 O GLU A 33 -1.845 3.953 -5.516 1.00 0.00 O ATOM 512 CB GLU A 33 -2.533 2.711 -8.145 1.00 0.00 C ATOM 513 CG GLU A 33 -2.233 2.049 -9.493 1.00 0.00 C ATOM 514 CD GLU A 33 -0.816 2.421 -9.936 1.00 0.00 C ATOM 515 OE1 GLU A 33 -0.539 3.609 -9.929 1.00 0.00 O ATOM 516 OE2 GLU A 33 -0.090 1.494 -10.257 1.00 0.00 O ATOM 0 H GLU A 33 -2.485 0.313 -7.480 1.00 0.00 H new ATOM 0 HA GLU A 33 -0.528 2.475 -7.351 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -3.557 2.496 -7.841 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -2.447 3.794 -8.231 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -2.327 0.966 -9.408 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -2.957 2.375 -10.240 1.00 0.00 H new ATOM 523 N ASP A 34 -2.289 1.878 -4.855 1.00 0.00 N ATOM 524 CA ASP A 34 -2.671 2.298 -3.502 1.00 0.00 C ATOM 525 C ASP A 34 -1.445 2.835 -2.766 1.00 0.00 C ATOM 526 O ASP A 34 -1.438 3.948 -2.276 1.00 0.00 O ATOM 527 CB ASP A 34 -3.197 1.028 -2.788 1.00 0.00 C ATOM 528 CG ASP A 34 -4.295 1.380 -1.792 1.00 0.00 C ATOM 529 OD1 ASP A 34 -4.010 2.192 -0.930 1.00 0.00 O ATOM 530 OD2 ASP A 34 -5.368 0.805 -1.949 1.00 0.00 O ATOM 0 H ASP A 34 -2.347 0.874 -5.027 1.00 0.00 H new ATOM 0 HA ASP A 34 -3.425 3.085 -3.524 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -3.582 0.324 -3.526 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -2.377 0.531 -2.270 1.00 0.00 H new ATOM 535 N ILE A 35 -0.425 2.019 -2.712 1.00 0.00 N ATOM 536 CA ILE A 35 0.807 2.431 -2.029 1.00 0.00 C ATOM 537 C ILE A 35 1.589 3.426 -2.877 1.00 0.00 C ATOM 538 O ILE A 35 2.187 4.348 -2.363 1.00 0.00 O ATOM 539 CB ILE A 35 1.649 1.181 -1.786 1.00 0.00 C ATOM 540 CG1 ILE A 35 0.739 0.067 -1.258 1.00 0.00 C ATOM 541 CG2 ILE A 35 2.724 1.519 -0.729 1.00 0.00 C ATOM 542 CD1 ILE A 35 1.568 -1.063 -0.648 1.00 0.00 C ATOM 0 H ILE A 35 -0.405 1.083 -3.118 1.00 0.00 H new ATOM 0 HA ILE A 35 0.561 2.919 -1.086 1.00 0.00 H new ATOM 0 HB ILE A 35 2.126 0.851 -2.709 1.00 0.00 H new ATOM 0 HG12 ILE A 35 0.058 0.471 -0.509 1.00 0.00 H new ATOM 0 HG13 ILE A 35 0.125 -0.323 -2.069 1.00 0.00 H new ATOM 0 HG21 ILE A 35 3.338 0.638 -0.540 1.00 0.00 H new ATOM 0 HG22 ILE A 35 3.354 2.329 -1.097 1.00 0.00 H new ATOM 0 HG23 ILE A 35 2.239 1.829 0.197 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.903 -1.844 -0.279 1.00 0.00 H new ATOM 0 HD12 ILE A 35 2.230 -1.479 -1.407 1.00 0.00 H new ATOM 0 HD13 ILE A 35 2.163 -0.673 0.178 1.00 0.00 H new ATOM 554 N ASP A 36 1.581 3.232 -4.167 1.00 0.00 N ATOM 555 CA ASP A 36 2.326 4.177 -5.032 1.00 0.00 C ATOM 556 C ASP A 36 1.929 5.604 -4.682 1.00 0.00 C ATOM 557 O ASP A 36 2.755 6.494 -4.623 1.00 0.00 O ATOM 558 CB ASP A 36 1.946 3.906 -6.493 1.00 0.00 C ATOM 559 CG ASP A 36 2.846 4.736 -7.411 1.00 0.00 C ATOM 560 OD1 ASP A 36 4.031 4.444 -7.415 1.00 0.00 O ATOM 561 OD2 ASP A 36 2.298 5.615 -8.056 1.00 0.00 O ATOM 0 H ASP A 36 1.099 2.473 -4.649 1.00 0.00 H new ATOM 0 HA ASP A 36 3.398 4.046 -4.885 1.00 0.00 H new ATOM 0 HB2 ASP A 36 2.056 2.845 -6.719 1.00 0.00 H new ATOM 0 HB3 ASP A 36 0.900 4.161 -6.662 1.00 0.00 H new ATOM 566 N ALA A 37 0.656 5.783 -4.445 1.00 0.00 N ATOM 567 CA ALA A 37 0.152 7.127 -4.092 1.00 0.00 C ATOM 568 C ALA A 37 0.599 7.516 -2.686 1.00 0.00 C ATOM 569 O ALA A 37 0.847 8.673 -2.409 1.00 0.00 O ATOM 570 CB ALA A 37 -1.383 7.086 -4.130 1.00 0.00 C ATOM 0 H ALA A 37 -0.052 5.050 -4.483 1.00 0.00 H new ATOM 0 HA ALA A 37 0.544 7.858 -4.799 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -1.780 8.068 -3.873 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -1.715 6.812 -5.131 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -1.745 6.349 -3.413 1.00 0.00 H new ATOM 576 N PHE A 38 0.688 6.538 -1.814 1.00 0.00 N ATOM 577 CA PHE A 38 1.117 6.839 -0.423 1.00 0.00 C ATOM 578 C PHE A 38 2.304 7.772 -0.411 1.00 0.00 C ATOM 579 O PHE A 38 2.201 8.920 -0.022 1.00 0.00 O ATOM 580 CB PHE A 38 1.560 5.545 0.250 1.00 0.00 C ATOM 581 CG PHE A 38 1.909 5.849 1.694 1.00 0.00 C ATOM 582 CD1 PHE A 38 0.909 6.013 2.612 1.00 0.00 C ATOM 583 CD2 PHE A 38 3.232 5.935 2.107 1.00 0.00 C ATOM 584 CE1 PHE A 38 1.201 6.249 3.934 1.00 0.00 C ATOM 585 CE2 PHE A 38 3.528 6.175 3.433 1.00 0.00 C ATOM 586 CZ PHE A 38 2.511 6.332 4.347 1.00 0.00 C ATOM 0 H PHE A 38 0.483 5.558 -2.008 1.00 0.00 H new ATOM 0 HA PHE A 38 0.277 7.301 0.095 1.00 0.00 H new ATOM 0 HB2 PHE A 38 0.765 4.801 0.201 1.00 0.00 H new ATOM 0 HB3 PHE A 38 2.422 5.125 -0.268 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -0.122 5.956 2.295 1.00 0.00 H new ATOM 0 HD2 PHE A 38 4.030 5.814 1.389 1.00 0.00 H new ATOM 0 HE1 PHE A 38 0.401 6.369 4.650 1.00 0.00 H new ATOM 0 HE2 PHE A 38 4.557 6.240 3.754 1.00 0.00 H new ATOM 0 HZ PHE A 38 2.740 6.520 5.385 1.00 0.00 H new ATOM 596 N LEU A 39 3.417 7.256 -0.838 1.00 0.00 N ATOM 597 CA LEU A 39 4.632 8.075 -0.865 1.00 0.00 C ATOM 598 C LEU A 39 4.492 9.206 -1.888 1.00 0.00 C ATOM 599 O LEU A 39 4.459 10.366 -1.531 1.00 0.00 O ATOM 600 CB LEU A 39 5.802 7.146 -1.254 1.00 0.00 C ATOM 601 CG LEU A 39 7.150 7.712 -0.734 1.00 0.00 C ATOM 602 CD1 LEU A 39 7.314 9.173 -1.193 1.00 0.00 C ATOM 603 CD2 LEU A 39 7.209 7.633 0.818 1.00 0.00 C ATOM 0 H LEU A 39 3.528 6.298 -1.169 1.00 0.00 H new ATOM 0 HA LEU A 39 4.808 8.531 0.109 1.00 0.00 H new ATOM 0 HB2 LEU A 39 5.636 6.151 -0.840 1.00 0.00 H new ATOM 0 HB3 LEU A 39 5.842 7.038 -2.338 1.00 0.00 H new ATOM 0 HG LEU A 39 7.963 7.113 -1.144 1.00 0.00 H new ATOM 0 HD11 LEU A 39 8.262 9.566 -0.825 1.00 0.00 H new ATOM 0 HD12 LEU A 39 7.301 9.216 -2.282 1.00 0.00 H new ATOM 0 HD13 LEU A 39 6.495 9.773 -0.797 1.00 0.00 H new ATOM 0 HD21 LEU A 39 8.161 8.034 1.167 1.00 0.00 H new ATOM 0 HD22 LEU A 39 6.392 8.216 1.243 1.00 0.00 H new ATOM 0 HD23 LEU A 39 7.116 6.594 1.133 1.00 0.00 H new