USER MOD reduce.3.24.130724 H: found=0, std=0, add=411, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 412 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 Set 1.1: A 8 ASN : amide:sc= -0.111 K(o=-0.11,f=-2.6!) USER MOD Set 1.2: A 55 THR OG1 : rot 180:sc= 0.00181 USER MOD Set 2.1: A 44 THR OG1 : rot 67:sc= -0.273 USER MOD Set 2.2: A 53 THR OG1 : rot 74:sc= 0.611 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 39:sc= -0.354 USER MOD Single : A 25 THR OG1 : rot -170:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -0.267 K(o=-0.27,f=-1.4!) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=-0.047) USER MOD Single : A 37 ASN : amide:sc= -0.0108 K(o=-0.011,f=-0.75) USER MOD Single : A 45 TYR OH : rot 80:sc= -2.01 USER MOD Single : A 49 THR OG1 : rot -40:sc= 0.769 USER MOD Single : A 50 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.123) USER MOD Single : A 51 THR OG1 : rot 180:sc= -1.92 USER MOD ----------------------------------------------------------------- ATOM 31 N PHE A 3 8.816 1.956 3.492 1.00 0.00 N ATOM 32 CA PHE A 3 7.750 2.182 2.468 1.00 0.00 C ATOM 33 C PHE A 3 6.437 2.564 3.157 1.00 0.00 C ATOM 34 O PHE A 3 6.220 2.243 4.310 1.00 0.00 O ATOM 35 CB PHE A 3 7.606 0.845 1.733 1.00 0.00 C ATOM 36 CG PHE A 3 8.922 0.474 1.086 1.00 0.00 C ATOM 37 CD1 PHE A 3 9.557 1.376 0.224 1.00 0.00 C ATOM 38 CD2 PHE A 3 9.508 -0.771 1.353 1.00 0.00 C ATOM 39 CE1 PHE A 3 10.777 1.035 -0.371 1.00 0.00 C ATOM 40 CE2 PHE A 3 10.728 -1.111 0.757 1.00 0.00 C ATOM 41 CZ PHE A 3 11.362 -0.209 -0.105 1.00 0.00 C ATOM 0 HA PHE A 3 8.000 2.992 1.783 1.00 0.00 H new ATOM 0 HB2 PHE A 3 7.301 0.066 2.432 1.00 0.00 H new ATOM 0 HB3 PHE A 3 6.825 0.918 0.976 1.00 0.00 H new ATOM 0 HD1 PHE A 3 9.105 2.335 0.018 1.00 0.00 H new ATOM 0 HD2 PHE A 3 9.019 -1.467 2.018 1.00 0.00 H new ATOM 0 HE1 PHE A 3 11.267 1.731 -1.035 1.00 0.00 H new ATOM 0 HE2 PHE A 3 11.180 -2.070 0.962 1.00 0.00 H new ATOM 0 HZ PHE A 3 12.303 -0.473 -0.565 1.00 0.00 H new ATOM 51 N LYS A 4 5.563 3.249 2.461 1.00 0.00 N ATOM 52 CA LYS A 4 4.263 3.656 3.077 1.00 0.00 C ATOM 53 C LYS A 4 3.114 3.456 2.088 1.00 0.00 C ATOM 54 O LYS A 4 3.297 3.528 0.890 1.00 0.00 O ATOM 55 CB LYS A 4 4.422 5.141 3.404 1.00 0.00 C ATOM 56 CG LYS A 4 3.228 5.610 4.240 1.00 0.00 C ATOM 57 CD LYS A 4 3.391 7.094 4.581 1.00 0.00 C ATOM 58 CE LYS A 4 2.029 7.792 4.506 1.00 0.00 C ATOM 59 NZ LYS A 4 1.989 8.688 5.695 1.00 0.00 N ATOM 0 H LYS A 4 5.694 3.544 1.493 1.00 0.00 H new ATOM 0 HA LYS A 4 4.031 3.062 3.961 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.350 5.307 3.951 1.00 0.00 H new ATOM 0 HB3 LYS A 4 4.486 5.722 2.484 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.301 5.453 3.689 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.158 5.022 5.155 1.00 0.00 H new ATOM 0 HD2 LYS A 4 3.812 7.204 5.580 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.089 7.562 3.887 1.00 0.00 H new ATOM 0 HE2 LYS A 4 1.927 8.359 3.581 1.00 0.00 H new ATOM 0 HE3 LYS A 4 1.213 7.069 4.529 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 1.085 9.201 5.713 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 2.082 8.120 6.561 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 2.773 9.370 5.643 1.00 0.00 H new ATOM 73 N LEU A 5 1.930 3.220 2.590 1.00 0.00 N ATOM 74 CA LEU A 5 0.748 3.028 1.700 1.00 0.00 C ATOM 75 C LEU A 5 -0.509 3.547 2.400 1.00 0.00 C ATOM 76 O LEU A 5 -0.682 3.370 3.592 1.00 0.00 O ATOM 77 CB LEU A 5 0.645 1.515 1.468 1.00 0.00 C ATOM 78 CG LEU A 5 0.003 1.240 0.093 1.00 0.00 C ATOM 79 CD1 LEU A 5 0.873 0.261 -0.706 1.00 0.00 C ATOM 80 CD2 LEU A 5 -1.392 0.634 0.287 1.00 0.00 C ATOM 0 H LEU A 5 1.730 3.152 3.588 1.00 0.00 H new ATOM 0 HA LEU A 5 0.849 3.568 0.759 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.636 1.062 1.514 1.00 0.00 H new ATOM 0 HB3 LEU A 5 0.048 1.057 2.257 1.00 0.00 H new ATOM 0 HG LEU A 5 -0.078 2.180 -0.454 1.00 0.00 H new ATOM 0 HD11 LEU A 5 0.412 0.072 -1.676 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.864 0.691 -0.853 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.962 -0.677 -0.158 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.843 0.441 -0.686 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -1.309 -0.301 0.841 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.017 1.331 0.845 1.00 0.00 H new ATOM 92 N ILE A 6 -1.381 4.191 1.671 1.00 0.00 N ATOM 93 CA ILE A 6 -2.627 4.732 2.288 1.00 0.00 C ATOM 94 C ILE A 6 -3.846 3.952 1.785 1.00 0.00 C ATOM 95 O ILE A 6 -3.991 3.701 0.604 1.00 0.00 O ATOM 96 CB ILE A 6 -2.668 6.195 1.835 1.00 0.00 C ATOM 97 CG1 ILE A 6 -1.465 6.939 2.440 1.00 0.00 C ATOM 98 CG2 ILE A 6 -3.977 6.861 2.286 1.00 0.00 C ATOM 99 CD1 ILE A 6 -1.553 6.948 3.972 1.00 0.00 C ATOM 0 H ILE A 6 -1.283 4.366 0.671 1.00 0.00 H new ATOM 0 HA ILE A 6 -2.640 4.645 3.374 1.00 0.00 H new ATOM 0 HB ILE A 6 -2.620 6.237 0.747 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -0.538 6.459 2.126 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.437 7.962 2.066 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -3.989 7.900 1.956 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -4.824 6.331 1.850 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -4.048 6.825 3.373 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -0.694 7.478 4.383 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -2.470 7.449 4.281 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -1.557 5.923 4.342 1.00 0.00 H new ATOM 111 N ILE A 7 -4.717 3.566 2.682 1.00 0.00 N ATOM 112 CA ILE A 7 -5.931 2.796 2.274 1.00 0.00 C ATOM 113 C ILE A 7 -7.065 3.756 1.904 1.00 0.00 C ATOM 114 O ILE A 7 -7.513 4.543 2.717 1.00 0.00 O ATOM 115 CB ILE A 7 -6.310 1.961 3.502 1.00 0.00 C ATOM 116 CG1 ILE A 7 -5.142 1.046 3.885 1.00 0.00 C ATOM 117 CG2 ILE A 7 -7.536 1.101 3.182 1.00 0.00 C ATOM 118 CD1 ILE A 7 -5.434 0.384 5.233 1.00 0.00 C ATOM 0 H ILE A 7 -4.640 3.751 3.682 1.00 0.00 H new ATOM 0 HA ILE A 7 -5.747 2.170 1.401 1.00 0.00 H new ATOM 0 HB ILE A 7 -6.538 2.631 4.331 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -4.995 0.285 3.118 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -4.219 1.622 3.943 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -7.803 0.508 4.057 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -8.372 1.746 2.911 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -7.307 0.436 2.350 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -4.604 -0.267 5.506 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -5.559 1.152 5.996 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -6.348 -0.205 5.159 1.00 0.00 H new ATOM 130 N ASN A 8 -7.534 3.688 0.685 1.00 0.00 N ATOM 131 CA ASN A 8 -8.646 4.585 0.253 1.00 0.00 C ATOM 132 C ASN A 8 -9.880 3.748 -0.084 1.00 0.00 C ATOM 133 O ASN A 8 -10.465 3.882 -1.143 1.00 0.00 O ATOM 134 CB ASN A 8 -8.123 5.305 -0.993 1.00 0.00 C ATOM 135 CG ASN A 8 -7.369 6.575 -0.586 1.00 0.00 C ATOM 136 OD1 ASN A 8 -7.397 6.979 0.561 1.00 0.00 O ATOM 137 ND2 ASN A 8 -6.691 7.230 -1.488 1.00 0.00 N ATOM 0 H ASN A 8 -7.193 3.047 -0.032 1.00 0.00 H new ATOM 0 HA ASN A 8 -8.937 5.292 1.030 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -7.463 4.644 -1.555 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -8.954 5.560 -1.651 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -6.186 8.078 -1.230 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -6.666 6.894 -2.451 1.00 0.00 H new ATOM 144 N GLY A 9 -10.271 2.881 0.813 1.00 0.00 N ATOM 145 CA GLY A 9 -11.463 2.020 0.562 1.00 0.00 C ATOM 146 C GLY A 9 -12.738 2.812 0.851 1.00 0.00 C ATOM 147 O GLY A 9 -12.742 3.732 1.647 1.00 0.00 O ATOM 0 H GLY A 9 -9.813 2.732 1.712 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -11.464 1.675 -0.472 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -11.423 1.133 1.194 1.00 0.00 H new ATOM 151 N LYS A 10 -13.820 2.462 0.202 1.00 0.00 N ATOM 152 CA LYS A 10 -15.108 3.188 0.422 1.00 0.00 C ATOM 153 C LYS A 10 -15.495 3.170 1.905 1.00 0.00 C ATOM 154 O LYS A 10 -16.106 4.096 2.406 1.00 0.00 O ATOM 155 CB LYS A 10 -16.144 2.427 -0.408 1.00 0.00 C ATOM 156 CG LYS A 10 -15.757 2.486 -1.888 1.00 0.00 C ATOM 157 CD LYS A 10 -16.957 2.085 -2.747 1.00 0.00 C ATOM 158 CE LYS A 10 -16.699 2.478 -4.204 1.00 0.00 C ATOM 159 NZ LYS A 10 -18.005 2.996 -4.699 1.00 0.00 N ATOM 0 H LYS A 10 -13.867 1.700 -0.475 1.00 0.00 H new ATOM 0 HA LYS A 10 -15.037 4.236 0.129 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -16.200 1.390 -0.077 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -17.133 2.862 -0.262 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -15.430 3.492 -2.149 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -14.918 1.818 -2.082 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -17.127 1.011 -2.674 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -17.859 2.576 -2.382 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -15.920 3.237 -4.276 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -16.366 1.622 -4.791 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -17.909 3.286 -5.693 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -18.725 2.250 -4.624 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -18.294 3.814 -4.126 1.00 0.00 H new ATOM 173 N THR A 11 -15.144 2.121 2.606 1.00 0.00 N ATOM 174 CA THR A 11 -15.489 2.034 4.057 1.00 0.00 C ATOM 175 C THR A 11 -14.217 1.932 4.903 1.00 0.00 C ATOM 176 O THR A 11 -14.144 2.468 5.993 1.00 0.00 O ATOM 177 CB THR A 11 -16.323 0.758 4.188 1.00 0.00 C ATOM 178 OG1 THR A 11 -17.270 0.703 3.130 1.00 0.00 O ATOM 179 CG2 THR A 11 -17.056 0.761 5.531 1.00 0.00 C ATOM 0 H THR A 11 -14.633 1.320 2.235 1.00 0.00 H new ATOM 0 HA THR A 11 -16.029 2.915 4.405 1.00 0.00 H new ATOM 0 HB THR A 11 -15.668 -0.112 4.136 1.00 0.00 H new ATOM 0 HG1 THR A 11 -17.804 -0.115 3.211 1.00 0.00 H new ATOM 0 HG21 THR A 11 -17.650 -0.148 5.623 1.00 0.00 H new ATOM 0 HG22 THR A 11 -16.329 0.804 6.342 1.00 0.00 H new ATOM 0 HG23 THR A 11 -17.712 1.630 5.586 1.00 0.00 H new ATOM 187 N LEU A 12 -13.217 1.247 4.409 1.00 0.00 N ATOM 188 CA LEU A 12 -11.946 1.104 5.181 1.00 0.00 C ATOM 189 C LEU A 12 -10.927 2.154 4.729 1.00 0.00 C ATOM 190 O LEU A 12 -10.905 2.554 3.580 1.00 0.00 O ATOM 191 CB LEU A 12 -11.443 -0.304 4.858 1.00 0.00 C ATOM 192 CG LEU A 12 -12.379 -1.336 5.488 1.00 0.00 C ATOM 193 CD1 LEU A 12 -12.175 -2.692 4.810 1.00 0.00 C ATOM 194 CD2 LEU A 12 -12.065 -1.462 6.981 1.00 0.00 C ATOM 0 H LEU A 12 -13.226 0.780 3.502 1.00 0.00 H new ATOM 0 HA LEU A 12 -12.096 1.249 6.251 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -11.400 -0.448 3.778 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -10.430 -0.436 5.238 1.00 0.00 H new ATOM 0 HG LEU A 12 -13.413 -1.016 5.357 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -12.842 -3.427 5.259 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -12.396 -2.604 3.746 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -11.141 -3.012 4.941 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -12.731 -2.197 7.432 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -11.031 -1.782 7.110 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -12.209 -0.496 7.466 1.00 0.00 H new ATOM 206 N LYS A 13 -10.086 2.601 5.627 1.00 0.00 N ATOM 207 CA LYS A 13 -9.064 3.626 5.260 1.00 0.00 C ATOM 208 C LYS A 13 -7.933 3.643 6.293 1.00 0.00 C ATOM 209 O LYS A 13 -7.936 2.878 7.239 1.00 0.00 O ATOM 210 CB LYS A 13 -9.817 4.957 5.267 1.00 0.00 C ATOM 211 CG LYS A 13 -10.382 5.233 3.872 1.00 0.00 C ATOM 212 CD LYS A 13 -10.450 6.743 3.638 1.00 0.00 C ATOM 213 CE LYS A 13 -11.263 7.027 2.373 1.00 0.00 C ATOM 214 NZ LYS A 13 -12.671 7.154 2.842 1.00 0.00 N ATOM 0 H LYS A 13 -10.064 2.299 6.601 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.605 3.422 4.293 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -10.625 4.926 5.998 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -9.148 5.764 5.566 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -9.753 4.765 3.114 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -11.375 4.795 3.777 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -10.909 7.234 4.496 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -9.445 7.152 3.536 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -10.926 7.941 1.884 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -11.160 6.220 1.648 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -13.291 7.350 2.030 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -12.967 6.267 3.298 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -12.740 7.934 3.526 1.00 0.00 H new ATOM 228 N GLY A 14 -6.969 4.512 6.117 1.00 0.00 N ATOM 229 CA GLY A 14 -5.836 4.588 7.084 1.00 0.00 C ATOM 230 C GLY A 14 -4.508 4.575 6.323 1.00 0.00 C ATOM 231 O GLY A 14 -4.441 4.953 5.168 1.00 0.00 O ATOM 0 H GLY A 14 -6.920 5.173 5.342 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.915 5.496 7.681 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.878 3.747 7.776 1.00 0.00 H new ATOM 235 N GLU A 15 -3.452 4.141 6.964 1.00 0.00 N ATOM 236 CA GLU A 15 -2.120 4.097 6.288 1.00 0.00 C ATOM 237 C GLU A 15 -1.317 2.888 6.778 1.00 0.00 C ATOM 238 O GLU A 15 -1.679 2.247 7.748 1.00 0.00 O ATOM 239 CB GLU A 15 -1.427 5.410 6.675 1.00 0.00 C ATOM 240 CG GLU A 15 -1.282 5.501 8.200 1.00 0.00 C ATOM 241 CD GLU A 15 -1.449 6.956 8.644 1.00 0.00 C ATOM 242 OE1 GLU A 15 -0.587 7.756 8.320 1.00 0.00 O ATOM 243 OE2 GLU A 15 -2.436 7.245 9.300 1.00 0.00 O ATOM 0 H GLU A 15 -3.456 3.814 7.930 1.00 0.00 H new ATOM 0 HA GLU A 15 -2.209 3.996 5.206 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.445 5.464 6.205 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -2.004 6.257 6.306 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.030 4.874 8.685 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.305 5.126 8.506 1.00 0.00 H new ATOM 250 N THR A 16 -0.232 2.572 6.115 1.00 0.00 N ATOM 251 CA THR A 16 0.594 1.400 6.545 1.00 0.00 C ATOM 252 C THR A 16 1.986 1.452 5.907 1.00 0.00 C ATOM 253 O THR A 16 2.150 1.920 4.798 1.00 0.00 O ATOM 254 CB THR A 16 -0.176 0.166 6.058 1.00 0.00 C ATOM 255 OG1 THR A 16 0.548 -1.006 6.405 1.00 0.00 O ATOM 256 CG2 THR A 16 -0.356 0.223 4.536 1.00 0.00 C ATOM 0 H THR A 16 0.117 3.072 5.298 1.00 0.00 H new ATOM 0 HA THR A 16 0.747 1.387 7.624 1.00 0.00 H new ATOM 0 HB THR A 16 -1.158 0.148 6.531 1.00 0.00 H new ATOM 0 HG1 THR A 16 0.058 -1.797 6.097 1.00 0.00 H new ATOM 0 HG21 THR A 16 -0.904 -0.658 4.201 1.00 0.00 H new ATOM 0 HG22 THR A 16 -0.914 1.121 4.269 1.00 0.00 H new ATOM 0 HG23 THR A 16 0.622 0.247 4.055 1.00 0.00 H new ATOM 264 N THR A 17 2.984 0.964 6.599 1.00 0.00 N ATOM 265 CA THR A 17 4.368 0.973 6.037 1.00 0.00 C ATOM 266 C THR A 17 5.034 -0.385 6.256 1.00 0.00 C ATOM 267 O THR A 17 4.651 -1.137 7.134 1.00 0.00 O ATOM 268 CB THR A 17 5.118 2.053 6.814 1.00 0.00 C ATOM 269 OG1 THR A 17 4.919 1.856 8.207 1.00 0.00 O ATOM 270 CG2 THR A 17 4.603 3.434 6.413 1.00 0.00 C ATOM 0 H THR A 17 2.899 0.559 7.531 1.00 0.00 H new ATOM 0 HA THR A 17 4.368 1.168 4.965 1.00 0.00 H new ATOM 0 HB THR A 17 6.182 1.989 6.584 1.00 0.00 H new ATOM 0 HG1 THR A 17 5.401 2.547 8.707 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.142 4.200 6.971 1.00 0.00 H new ATOM 0 HG22 THR A 17 4.760 3.585 5.345 1.00 0.00 H new ATOM 0 HG23 THR A 17 3.538 3.504 6.636 1.00 0.00 H new ATOM 278 N THR A 18 6.030 -0.701 5.469 1.00 0.00 N ATOM 279 CA THR A 18 6.727 -2.002 5.628 1.00 0.00 C ATOM 280 C THR A 18 8.241 -1.797 5.417 1.00 0.00 C ATOM 281 O THR A 18 8.678 -0.764 4.945 1.00 0.00 O ATOM 282 CB THR A 18 6.066 -2.922 4.562 1.00 0.00 C ATOM 283 OG1 THR A 18 5.256 -3.883 5.233 1.00 0.00 O ATOM 284 CG2 THR A 18 7.112 -3.654 3.710 1.00 0.00 C ATOM 0 H THR A 18 6.389 -0.108 4.721 1.00 0.00 H new ATOM 0 HA THR A 18 6.634 -2.447 6.618 1.00 0.00 H new ATOM 0 HB THR A 18 5.469 -2.300 3.895 1.00 0.00 H new ATOM 0 HG1 THR A 18 4.808 -3.459 5.994 1.00 0.00 H new ATOM 0 HG21 THR A 18 6.608 -4.286 2.978 1.00 0.00 H new ATOM 0 HG22 THR A 18 7.735 -2.924 3.192 1.00 0.00 H new ATOM 0 HG23 THR A 18 7.737 -4.273 4.354 1.00 0.00 H new ATOM 292 N GLU A 19 9.029 -2.784 5.754 1.00 0.00 N ATOM 293 CA GLU A 19 10.506 -2.674 5.568 1.00 0.00 C ATOM 294 C GLU A 19 10.996 -3.823 4.683 1.00 0.00 C ATOM 295 O GLU A 19 10.886 -4.980 5.044 1.00 0.00 O ATOM 296 CB GLU A 19 11.094 -2.788 6.974 1.00 0.00 C ATOM 297 CG GLU A 19 12.610 -2.585 6.910 1.00 0.00 C ATOM 298 CD GLU A 19 13.288 -3.462 7.964 1.00 0.00 C ATOM 299 OE1 GLU A 19 12.814 -3.477 9.088 1.00 0.00 O ATOM 300 OE2 GLU A 19 14.270 -4.104 7.629 1.00 0.00 O ATOM 0 H GLU A 19 8.711 -3.667 6.153 1.00 0.00 H new ATOM 0 HA GLU A 19 10.801 -1.743 5.085 1.00 0.00 H new ATOM 0 HB2 GLU A 19 10.644 -2.043 7.630 1.00 0.00 H new ATOM 0 HB3 GLU A 19 10.865 -3.766 7.398 1.00 0.00 H new ATOM 0 HG2 GLU A 19 12.980 -2.840 5.917 1.00 0.00 H new ATOM 0 HG3 GLU A 19 12.855 -1.537 7.082 1.00 0.00 H new ATOM 307 N ALA A 20 11.524 -3.514 3.526 1.00 0.00 N ATOM 308 CA ALA A 20 12.009 -4.591 2.612 1.00 0.00 C ATOM 309 C ALA A 20 13.121 -4.068 1.700 1.00 0.00 C ATOM 310 O ALA A 20 13.590 -2.955 1.849 1.00 0.00 O ATOM 311 CB ALA A 20 10.783 -4.981 1.787 1.00 0.00 C ATOM 0 H ALA A 20 11.640 -2.563 3.175 1.00 0.00 H new ATOM 0 HA ALA A 20 12.427 -5.435 3.160 1.00 0.00 H new ATOM 0 HB1 ALA A 20 11.052 -5.771 1.086 1.00 0.00 H new ATOM 0 HB2 ALA A 20 9.996 -5.338 2.451 1.00 0.00 H new ATOM 0 HB3 ALA A 20 10.425 -4.112 1.234 1.00 0.00 H new ATOM 317 N VAL A 21 13.543 -4.871 0.756 1.00 0.00 N ATOM 318 CA VAL A 21 14.627 -4.439 -0.179 1.00 0.00 C ATOM 319 C VAL A 21 14.137 -3.303 -1.074 1.00 0.00 C ATOM 320 O VAL A 21 14.865 -2.383 -1.394 1.00 0.00 O ATOM 321 CB VAL A 21 14.950 -5.679 -1.033 1.00 0.00 C ATOM 322 CG1 VAL A 21 13.739 -6.095 -1.883 1.00 0.00 C ATOM 323 CG2 VAL A 21 16.130 -5.365 -1.955 1.00 0.00 C ATOM 0 H VAL A 21 13.182 -5.811 0.592 1.00 0.00 H new ATOM 0 HA VAL A 21 15.501 -4.073 0.360 1.00 0.00 H new ATOM 0 HB VAL A 21 15.202 -6.502 -0.364 1.00 0.00 H new ATOM 0 HG11 VAL A 21 13.995 -6.973 -2.476 1.00 0.00 H new ATOM 0 HG12 VAL A 21 12.899 -6.331 -1.229 1.00 0.00 H new ATOM 0 HG13 VAL A 21 13.462 -5.276 -2.548 1.00 0.00 H new ATOM 0 HG21 VAL A 21 16.361 -6.241 -2.561 1.00 0.00 H new ATOM 0 HG22 VAL A 21 15.870 -4.531 -2.607 1.00 0.00 H new ATOM 0 HG23 VAL A 21 17.000 -5.099 -1.355 1.00 0.00 H new ATOM 333 N ASP A 22 12.911 -3.394 -1.501 1.00 0.00 N ATOM 334 CA ASP A 22 12.337 -2.370 -2.409 1.00 0.00 C ATOM 335 C ASP A 22 10.821 -2.291 -2.219 1.00 0.00 C ATOM 336 O ASP A 22 10.199 -3.228 -1.753 1.00 0.00 O ATOM 337 CB ASP A 22 12.683 -2.887 -3.807 1.00 0.00 C ATOM 338 CG ASP A 22 14.201 -2.904 -4.004 1.00 0.00 C ATOM 339 OD1 ASP A 22 14.785 -1.834 -4.045 1.00 0.00 O ATOM 340 OD2 ASP A 22 14.752 -3.987 -4.108 1.00 0.00 O ATOM 0 H ASP A 22 12.272 -4.150 -1.253 1.00 0.00 H new ATOM 0 HA ASP A 22 12.725 -1.368 -2.227 1.00 0.00 H new ATOM 0 HB2 ASP A 22 12.280 -3.891 -3.941 1.00 0.00 H new ATOM 0 HB3 ASP A 22 12.218 -2.253 -4.562 1.00 0.00 H new ATOM 345 N ALA A 23 10.223 -1.183 -2.576 1.00 0.00 N ATOM 346 CA ALA A 23 8.742 -1.045 -2.416 1.00 0.00 C ATOM 347 C ALA A 23 8.021 -2.096 -3.262 1.00 0.00 C ATOM 348 O ALA A 23 6.927 -2.518 -2.937 1.00 0.00 O ATOM 349 CB ALA A 23 8.408 0.365 -2.908 1.00 0.00 C ATOM 0 H ALA A 23 10.694 -0.369 -2.971 1.00 0.00 H new ATOM 0 HA ALA A 23 8.426 -1.194 -1.384 1.00 0.00 H new ATOM 0 HB1 ALA A 23 7.335 0.537 -2.820 1.00 0.00 H new ATOM 0 HB2 ALA A 23 8.944 1.097 -2.304 1.00 0.00 H new ATOM 0 HB3 ALA A 23 8.707 0.467 -3.951 1.00 0.00 H new ATOM 355 N ALA A 24 8.631 -2.530 -4.338 1.00 0.00 N ATOM 356 CA ALA A 24 7.985 -3.568 -5.201 1.00 0.00 C ATOM 357 C ALA A 24 7.750 -4.839 -4.381 1.00 0.00 C ATOM 358 O ALA A 24 6.680 -5.418 -4.408 1.00 0.00 O ATOM 359 CB ALA A 24 8.981 -3.835 -6.332 1.00 0.00 C ATOM 0 H ALA A 24 9.546 -2.211 -4.656 1.00 0.00 H new ATOM 0 HA ALA A 24 7.019 -3.244 -5.589 1.00 0.00 H new ATOM 0 HB1 ALA A 24 8.573 -4.588 -7.006 1.00 0.00 H new ATOM 0 HB2 ALA A 24 9.160 -2.913 -6.885 1.00 0.00 H new ATOM 0 HB3 ALA A 24 9.920 -4.194 -5.912 1.00 0.00 H new ATOM 365 N THR A 25 8.743 -5.262 -3.640 1.00 0.00 N ATOM 366 CA THR A 25 8.588 -6.485 -2.798 1.00 0.00 C ATOM 367 C THR A 25 7.602 -6.201 -1.659 1.00 0.00 C ATOM 368 O THR A 25 6.681 -6.965 -1.416 1.00 0.00 O ATOM 369 CB THR A 25 9.999 -6.778 -2.252 1.00 0.00 C ATOM 370 OG1 THR A 25 10.825 -7.234 -3.315 1.00 0.00 O ATOM 371 CG2 THR A 25 9.941 -7.854 -1.158 1.00 0.00 C ATOM 0 H THR A 25 9.656 -4.811 -3.582 1.00 0.00 H new ATOM 0 HA THR A 25 8.195 -7.336 -3.355 1.00 0.00 H new ATOM 0 HB THR A 25 10.408 -5.863 -1.823 1.00 0.00 H new ATOM 0 HG1 THR A 25 11.671 -7.570 -2.951 1.00 0.00 H new ATOM 0 HG21 THR A 25 10.947 -8.048 -0.784 1.00 0.00 H new ATOM 0 HG22 THR A 25 9.310 -7.507 -0.339 1.00 0.00 H new ATOM 0 HG23 THR A 25 9.525 -8.772 -1.572 1.00 0.00 H new ATOM 379 N ALA A 26 7.791 -5.111 -0.956 1.00 0.00 N ATOM 380 CA ALA A 26 6.870 -4.785 0.172 1.00 0.00 C ATOM 381 C ALA A 26 5.440 -4.645 -0.344 1.00 0.00 C ATOM 382 O ALA A 26 4.541 -5.312 0.119 1.00 0.00 O ATOM 383 CB ALA A 26 7.359 -3.449 0.740 1.00 0.00 C ATOM 0 H ALA A 26 8.540 -4.437 -1.115 1.00 0.00 H new ATOM 0 HA ALA A 26 6.870 -5.567 0.931 1.00 0.00 H new ATOM 0 HB1 ALA A 26 6.722 -3.153 1.574 1.00 0.00 H new ATOM 0 HB2 ALA A 26 8.386 -3.556 1.088 1.00 0.00 H new ATOM 0 HB3 ALA A 26 7.317 -2.686 -0.037 1.00 0.00 H new ATOM 389 N GLU A 27 5.232 -3.773 -1.304 1.00 0.00 N ATOM 390 CA GLU A 27 3.858 -3.549 -1.870 1.00 0.00 C ATOM 391 C GLU A 27 3.104 -4.869 -2.095 1.00 0.00 C ATOM 392 O GLU A 27 1.903 -4.938 -1.909 1.00 0.00 O ATOM 393 CB GLU A 27 4.089 -2.830 -3.201 1.00 0.00 C ATOM 394 CG GLU A 27 2.744 -2.435 -3.812 1.00 0.00 C ATOM 395 CD GLU A 27 2.900 -2.264 -5.324 1.00 0.00 C ATOM 396 OE1 GLU A 27 3.946 -1.797 -5.742 1.00 0.00 O ATOM 397 OE2 GLU A 27 1.970 -2.603 -6.038 1.00 0.00 O ATOM 0 H GLU A 27 5.963 -3.200 -1.725 1.00 0.00 H new ATOM 0 HA GLU A 27 3.241 -2.971 -1.183 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.703 -1.943 -3.045 1.00 0.00 H new ATOM 0 HB3 GLU A 27 4.634 -3.479 -3.886 1.00 0.00 H new ATOM 0 HG2 GLU A 27 1.997 -3.199 -3.597 1.00 0.00 H new ATOM 0 HG3 GLU A 27 2.388 -1.507 -3.365 1.00 0.00 H new ATOM 404 N LYS A 28 3.800 -5.920 -2.461 1.00 0.00 N ATOM 405 CA LYS A 28 3.111 -7.235 -2.653 1.00 0.00 C ATOM 406 C LYS A 28 2.544 -7.680 -1.306 1.00 0.00 C ATOM 407 O LYS A 28 1.405 -8.093 -1.202 1.00 0.00 O ATOM 408 CB LYS A 28 4.194 -8.206 -3.131 1.00 0.00 C ATOM 409 CG LYS A 28 4.780 -7.714 -4.455 1.00 0.00 C ATOM 410 CD LYS A 28 6.204 -8.252 -4.610 1.00 0.00 C ATOM 411 CE LYS A 28 6.172 -9.564 -5.397 1.00 0.00 C ATOM 412 NZ LYS A 28 7.401 -9.539 -6.238 1.00 0.00 N ATOM 0 H LYS A 28 4.805 -5.924 -2.633 1.00 0.00 H new ATOM 0 HA LYS A 28 2.292 -7.187 -3.371 1.00 0.00 H new ATOM 0 HB2 LYS A 28 4.981 -8.286 -2.381 1.00 0.00 H new ATOM 0 HB3 LYS A 28 3.772 -9.203 -3.257 1.00 0.00 H new ATOM 0 HG2 LYS A 28 4.160 -8.049 -5.287 1.00 0.00 H new ATOM 0 HG3 LYS A 28 4.786 -6.624 -4.480 1.00 0.00 H new ATOM 0 HD2 LYS A 28 6.826 -7.521 -5.127 1.00 0.00 H new ATOM 0 HD3 LYS A 28 6.651 -8.415 -3.629 1.00 0.00 H new ATOM 0 HE2 LYS A 28 6.168 -10.425 -4.729 1.00 0.00 H new ATOM 0 HE3 LYS A 28 5.275 -9.634 -6.012 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 7.450 -10.408 -6.808 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 7.373 -8.712 -6.869 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 8.240 -9.479 -5.626 1.00 0.00 H new ATOM 426 N VAL A 29 3.333 -7.557 -0.269 1.00 0.00 N ATOM 427 CA VAL A 29 2.847 -7.925 1.094 1.00 0.00 C ATOM 428 C VAL A 29 1.756 -6.931 1.501 1.00 0.00 C ATOM 429 O VAL A 29 0.793 -7.287 2.154 1.00 0.00 O ATOM 430 CB VAL A 29 4.087 -7.809 2.005 1.00 0.00 C ATOM 431 CG1 VAL A 29 3.679 -7.729 3.486 1.00 0.00 C ATOM 432 CG2 VAL A 29 4.978 -9.036 1.797 1.00 0.00 C ATOM 0 H VAL A 29 4.294 -7.217 -0.308 1.00 0.00 H new ATOM 0 HA VAL A 29 2.418 -8.925 1.152 1.00 0.00 H new ATOM 0 HB VAL A 29 4.625 -6.898 1.744 1.00 0.00 H new ATOM 0 HG11 VAL A 29 4.572 -7.648 4.106 1.00 0.00 H new ATOM 0 HG12 VAL A 29 3.048 -6.854 3.643 1.00 0.00 H new ATOM 0 HG13 VAL A 29 3.127 -8.628 3.761 1.00 0.00 H new ATOM 0 HG21 VAL A 29 5.856 -8.961 2.438 1.00 0.00 H new ATOM 0 HG22 VAL A 29 4.420 -9.938 2.050 1.00 0.00 H new ATOM 0 HG23 VAL A 29 5.293 -9.085 0.755 1.00 0.00 H new ATOM 442 N LEU A 30 1.905 -5.686 1.127 1.00 0.00 N ATOM 443 CA LEU A 30 0.875 -4.677 1.498 1.00 0.00 C ATOM 444 C LEU A 30 -0.430 -5.035 0.792 1.00 0.00 C ATOM 445 O LEU A 30 -1.504 -4.835 1.317 1.00 0.00 O ATOM 446 CB LEU A 30 1.433 -3.326 1.020 1.00 0.00 C ATOM 447 CG LEU A 30 2.524 -2.758 1.975 1.00 0.00 C ATOM 448 CD1 LEU A 30 1.884 -1.940 3.091 1.00 0.00 C ATOM 449 CD2 LEU A 30 3.385 -3.850 2.622 1.00 0.00 C ATOM 0 H LEU A 30 2.691 -5.329 0.584 1.00 0.00 H new ATOM 0 HA LEU A 30 0.666 -4.642 2.567 1.00 0.00 H new ATOM 0 HB2 LEU A 30 1.855 -3.444 0.022 1.00 0.00 H new ATOM 0 HB3 LEU A 30 0.617 -2.608 0.939 1.00 0.00 H new ATOM 0 HG LEU A 30 3.168 -2.136 1.353 1.00 0.00 H new ATOM 0 HD11 LEU A 30 2.661 -1.551 3.749 1.00 0.00 H new ATOM 0 HD12 LEU A 30 1.325 -1.110 2.659 1.00 0.00 H new ATOM 0 HD13 LEU A 30 1.207 -2.574 3.664 1.00 0.00 H new ATOM 0 HD21 LEU A 30 4.126 -3.390 3.276 1.00 0.00 H new ATOM 0 HD22 LEU A 30 2.750 -4.516 3.206 1.00 0.00 H new ATOM 0 HD23 LEU A 30 3.892 -4.422 1.845 1.00 0.00 H new ATOM 461 N LYS A 31 -0.334 -5.613 -0.381 1.00 0.00 N ATOM 462 CA LYS A 31 -1.566 -6.043 -1.111 1.00 0.00 C ATOM 463 C LYS A 31 -2.257 -7.114 -0.279 1.00 0.00 C ATOM 464 O LYS A 31 -3.456 -7.099 -0.081 1.00 0.00 O ATOM 465 CB LYS A 31 -1.069 -6.658 -2.419 1.00 0.00 C ATOM 466 CG LYS A 31 -2.162 -6.555 -3.490 1.00 0.00 C ATOM 467 CD LYS A 31 -3.248 -7.612 -3.238 1.00 0.00 C ATOM 468 CE LYS A 31 -2.624 -9.014 -3.239 1.00 0.00 C ATOM 469 NZ LYS A 31 -3.418 -9.800 -4.226 1.00 0.00 N ATOM 0 H LYS A 31 0.544 -5.805 -0.863 1.00 0.00 H new ATOM 0 HA LYS A 31 -2.262 -5.224 -1.290 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -0.169 -6.143 -2.755 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -0.799 -7.702 -2.261 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -2.603 -5.558 -3.476 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -1.727 -6.697 -4.479 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -3.737 -7.423 -2.282 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -4.017 -7.546 -4.008 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -1.572 -8.976 -3.522 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -2.671 -9.466 -2.248 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -3.046 -10.770 -4.278 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -4.414 -9.827 -3.928 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -3.349 -9.352 -5.162 1.00 0.00 H new ATOM 483 N GLN A 32 -1.482 -8.038 0.228 1.00 0.00 N ATOM 484 CA GLN A 32 -2.051 -9.124 1.082 1.00 0.00 C ATOM 485 C GLN A 32 -2.831 -8.499 2.244 1.00 0.00 C ATOM 486 O GLN A 32 -3.902 -8.951 2.604 1.00 0.00 O ATOM 487 CB GLN A 32 -0.849 -9.905 1.595 1.00 0.00 C ATOM 488 CG GLN A 32 -0.581 -11.098 0.674 1.00 0.00 C ATOM 489 CD GLN A 32 -0.003 -12.254 1.491 1.00 0.00 C ATOM 490 OE1 GLN A 32 -0.385 -12.463 2.626 1.00 0.00 O ATOM 491 NE2 GLN A 32 0.909 -13.021 0.959 1.00 0.00 N ATOM 0 H GLN A 32 -0.473 -8.087 0.086 1.00 0.00 H new ATOM 0 HA GLN A 32 -2.739 -9.771 0.537 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.028 -9.259 1.634 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.035 -10.252 2.612 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -1.505 -11.409 0.187 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.115 -10.813 -0.115 1.00 0.00 H new ATOM 0 HE21 GLN A 32 1.230 -12.846 0.007 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.301 -13.795 1.495 1.00 0.00 H new ATOM 500 N TYR A 33 -2.309 -7.433 2.804 1.00 0.00 N ATOM 501 CA TYR A 33 -3.027 -6.736 3.914 1.00 0.00 C ATOM 502 C TYR A 33 -4.336 -6.165 3.357 1.00 0.00 C ATOM 503 O TYR A 33 -5.378 -6.233 3.982 1.00 0.00 O ATOM 504 CB TYR A 33 -2.080 -5.614 4.358 1.00 0.00 C ATOM 505 CG TYR A 33 -2.753 -4.771 5.405 1.00 0.00 C ATOM 506 CD1 TYR A 33 -2.800 -5.220 6.723 1.00 0.00 C ATOM 507 CD2 TYR A 33 -3.339 -3.550 5.054 1.00 0.00 C ATOM 508 CE1 TYR A 33 -3.432 -4.453 7.700 1.00 0.00 C ATOM 509 CE2 TYR A 33 -3.972 -2.778 6.032 1.00 0.00 C ATOM 510 CZ TYR A 33 -4.020 -3.229 7.357 1.00 0.00 C ATOM 511 OH TYR A 33 -4.646 -2.469 8.324 1.00 0.00 O ATOM 0 H TYR A 33 -1.416 -7.017 2.539 1.00 0.00 H new ATOM 0 HA TYR A 33 -3.277 -7.389 4.750 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -1.158 -6.039 4.756 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -1.804 -4.998 3.503 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -2.346 -6.164 6.988 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -3.302 -3.205 4.031 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -3.468 -4.802 8.721 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -4.424 -1.834 5.766 1.00 0.00 H new ATOM 0 HH TYR A 33 -4.999 -1.650 7.918 1.00 0.00 H new ATOM 521 N ILE A 34 -4.276 -5.619 2.172 1.00 0.00 N ATOM 522 CA ILE A 34 -5.500 -5.050 1.529 1.00 0.00 C ATOM 523 C ILE A 34 -6.486 -6.184 1.220 1.00 0.00 C ATOM 524 O ILE A 34 -7.686 -5.988 1.193 1.00 0.00 O ATOM 525 CB ILE A 34 -4.994 -4.399 0.234 1.00 0.00 C ATOM 526 CG1 ILE A 34 -3.983 -3.283 0.584 1.00 0.00 C ATOM 527 CG2 ILE A 34 -6.173 -3.846 -0.587 1.00 0.00 C ATOM 528 CD1 ILE A 34 -4.692 -2.008 1.053 1.00 0.00 C ATOM 0 H ILE A 34 -3.425 -5.541 1.616 1.00 0.00 H new ATOM 0 HA ILE A 34 -6.021 -4.333 2.163 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.491 -5.148 -0.378 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -3.309 -3.634 1.365 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -3.370 -3.059 -0.289 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -5.796 -3.388 -1.502 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -6.852 -4.659 -0.842 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -6.706 -3.098 0.000 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.950 -1.245 1.290 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -5.347 -1.644 0.261 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -5.284 -2.227 1.941 1.00 0.00 H new ATOM 540 N ASN A 35 -5.977 -7.371 0.988 1.00 0.00 N ATOM 541 CA ASN A 35 -6.867 -8.532 0.680 1.00 0.00 C ATOM 542 C ASN A 35 -7.836 -8.782 1.840 1.00 0.00 C ATOM 543 O ASN A 35 -8.929 -9.281 1.650 1.00 0.00 O ATOM 544 CB ASN A 35 -5.923 -9.726 0.506 1.00 0.00 C ATOM 545 CG ASN A 35 -6.695 -10.906 -0.086 1.00 0.00 C ATOM 546 OD1 ASN A 35 -7.314 -11.665 0.633 1.00 0.00 O ATOM 547 ND2 ASN A 35 -6.685 -11.095 -1.378 1.00 0.00 N ATOM 0 H ASN A 35 -4.980 -7.585 0.999 1.00 0.00 H new ATOM 0 HA ASN A 35 -7.473 -8.358 -0.209 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -5.094 -9.455 -0.148 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -5.492 -10.005 1.467 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -7.197 -11.879 -1.783 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -6.166 -10.458 -1.983 1.00 0.00 H new ATOM 554 N ASP A 36 -7.440 -8.435 3.039 1.00 0.00 N ATOM 555 CA ASP A 36 -8.332 -8.647 4.219 1.00 0.00 C ATOM 556 C ASP A 36 -9.425 -7.575 4.254 1.00 0.00 C ATOM 557 O ASP A 36 -10.592 -7.873 4.423 1.00 0.00 O ATOM 558 CB ASP A 36 -7.419 -8.522 5.440 1.00 0.00 C ATOM 559 CG ASP A 36 -8.219 -8.817 6.710 1.00 0.00 C ATOM 560 OD1 ASP A 36 -8.844 -7.901 7.219 1.00 0.00 O ATOM 561 OD2 ASP A 36 -8.194 -9.954 7.152 1.00 0.00 O ATOM 0 H ASP A 36 -6.536 -8.013 3.251 1.00 0.00 H new ATOM 0 HA ASP A 36 -8.834 -9.614 4.186 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -6.583 -9.217 5.355 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -6.996 -7.519 5.489 1.00 0.00 H new ATOM 566 N ASN A 37 -9.051 -6.330 4.094 1.00 0.00 N ATOM 567 CA ASN A 37 -10.065 -5.230 4.115 1.00 0.00 C ATOM 568 C ASN A 37 -11.069 -5.418 2.975 1.00 0.00 C ATOM 569 O ASN A 37 -12.215 -5.019 3.074 1.00 0.00 O ATOM 570 CB ASN A 37 -9.267 -3.939 3.919 1.00 0.00 C ATOM 571 CG ASN A 37 -8.452 -3.646 5.179 1.00 0.00 C ATOM 572 OD1 ASN A 37 -8.925 -3.841 6.282 1.00 0.00 O ATOM 573 ND2 ASN A 37 -7.238 -3.182 5.063 1.00 0.00 N ATOM 0 H ASN A 37 -8.088 -6.027 3.950 1.00 0.00 H new ATOM 0 HA ASN A 37 -10.634 -5.215 5.044 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -8.604 -4.036 3.059 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -9.943 -3.110 3.709 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -6.686 -2.983 5.897 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -6.841 -3.018 4.138 1.00 0.00 H new ATOM 580 N GLY A 38 -10.646 -6.025 1.895 1.00 0.00 N ATOM 581 CA GLY A 38 -11.567 -6.245 0.742 1.00 0.00 C ATOM 582 C GLY A 38 -11.563 -5.012 -0.162 1.00 0.00 C ATOM 583 O GLY A 38 -12.575 -4.646 -0.729 1.00 0.00 O ATOM 0 H GLY A 38 -9.698 -6.379 1.763 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -11.255 -7.123 0.177 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -12.577 -6.440 1.103 1.00 0.00 H new ATOM 587 N ILE A 39 -10.429 -4.371 -0.301 1.00 0.00 N ATOM 588 CA ILE A 39 -10.351 -3.158 -1.170 1.00 0.00 C ATOM 589 C ILE A 39 -9.370 -3.400 -2.322 1.00 0.00 C ATOM 590 O ILE A 39 -8.419 -4.145 -2.191 1.00 0.00 O ATOM 591 CB ILE A 39 -9.844 -2.037 -0.252 1.00 0.00 C ATOM 592 CG1 ILE A 39 -10.814 -1.843 0.926 1.00 0.00 C ATOM 593 CG2 ILE A 39 -9.731 -0.730 -1.044 1.00 0.00 C ATOM 594 CD1 ILE A 39 -12.213 -1.475 0.412 1.00 0.00 C ATOM 0 H ILE A 39 -9.554 -4.636 0.150 1.00 0.00 H new ATOM 0 HA ILE A 39 -11.313 -2.907 -1.618 1.00 0.00 H new ATOM 0 HB ILE A 39 -8.863 -2.312 0.134 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -10.866 -2.757 1.517 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -10.443 -1.058 1.585 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -9.371 0.063 -0.388 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -9.032 -0.864 -1.869 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -10.710 -0.458 -1.438 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -12.888 -1.341 1.258 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -12.159 -0.548 -0.159 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -12.587 -2.274 -0.228 1.00 0.00 H new ATOM 606 N ASP A 40 -9.600 -2.776 -3.450 1.00 0.00 N ATOM 607 CA ASP A 40 -8.687 -2.961 -4.622 1.00 0.00 C ATOM 608 C ASP A 40 -9.052 -1.973 -5.734 1.00 0.00 C ATOM 609 O ASP A 40 -10.216 -1.732 -5.998 1.00 0.00 O ATOM 610 CB ASP A 40 -8.906 -4.407 -5.090 1.00 0.00 C ATOM 611 CG ASP A 40 -10.381 -4.626 -5.445 1.00 0.00 C ATOM 612 OD1 ASP A 40 -11.183 -4.718 -4.530 1.00 0.00 O ATOM 613 OD2 ASP A 40 -10.682 -4.696 -6.625 1.00 0.00 O ATOM 0 H ASP A 40 -10.384 -2.144 -3.611 1.00 0.00 H new ATOM 0 HA ASP A 40 -7.644 -2.779 -4.361 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -8.280 -4.616 -5.957 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -8.605 -5.101 -4.305 1.00 0.00 H new ATOM 618 N GLY A 41 -8.070 -1.400 -6.384 1.00 0.00 N ATOM 619 CA GLY A 41 -8.362 -0.428 -7.478 1.00 0.00 C ATOM 620 C GLY A 41 -7.056 0.099 -8.076 1.00 0.00 C ATOM 621 O GLY A 41 -6.402 -0.575 -8.849 1.00 0.00 O ATOM 0 H GLY A 41 -7.080 -1.564 -6.203 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -8.958 -0.910 -8.253 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -8.954 0.401 -7.090 1.00 0.00 H new ATOM 625 N GLU A 42 -6.680 1.307 -7.732 1.00 0.00 N ATOM 626 CA GLU A 42 -5.423 1.891 -8.289 1.00 0.00 C ATOM 627 C GLU A 42 -4.455 2.269 -7.166 1.00 0.00 C ATOM 628 O GLU A 42 -4.820 2.942 -6.221 1.00 0.00 O ATOM 629 CB GLU A 42 -5.874 3.142 -9.043 1.00 0.00 C ATOM 630 CG GLU A 42 -6.352 2.751 -10.443 1.00 0.00 C ATOM 631 CD GLU A 42 -7.509 3.660 -10.860 1.00 0.00 C ATOM 632 OE1 GLU A 42 -8.321 3.981 -10.008 1.00 0.00 O ATOM 633 OE2 GLU A 42 -7.565 4.020 -12.025 1.00 0.00 O ATOM 0 H GLU A 42 -7.190 1.913 -7.089 1.00 0.00 H new ATOM 0 HA GLU A 42 -4.896 1.185 -8.931 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -6.678 3.638 -8.498 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -5.051 3.853 -9.114 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -5.532 2.838 -11.156 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -6.673 1.709 -10.451 1.00 0.00 H new ATOM 640 N TRP A 43 -3.222 1.838 -7.269 1.00 0.00 N ATOM 641 CA TRP A 43 -2.219 2.168 -6.214 1.00 0.00 C ATOM 642 C TRP A 43 -1.261 3.257 -6.707 1.00 0.00 C ATOM 643 O TRP A 43 -0.150 2.972 -7.121 1.00 0.00 O ATOM 644 CB TRP A 43 -1.434 0.878 -5.968 1.00 0.00 C ATOM 645 CG TRP A 43 -2.214 -0.084 -5.135 1.00 0.00 C ATOM 646 CD1 TRP A 43 -3.551 -0.296 -5.184 1.00 0.00 C ATOM 647 CD2 TRP A 43 -1.697 -0.979 -4.126 1.00 0.00 C ATOM 648 NE1 TRP A 43 -3.874 -1.286 -4.276 1.00 0.00 N ATOM 649 CE2 TRP A 43 -2.763 -1.730 -3.591 1.00 0.00 C ATOM 650 CE3 TRP A 43 -0.408 -1.204 -3.634 1.00 0.00 C ATOM 651 CZ2 TRP A 43 -2.556 -2.678 -2.595 1.00 0.00 C ATOM 652 CZ3 TRP A 43 -0.189 -2.154 -2.626 1.00 0.00 C ATOM 653 CH2 TRP A 43 -1.262 -2.890 -2.107 1.00 0.00 C ATOM 0 H TRP A 43 -2.868 1.271 -8.040 1.00 0.00 H new ATOM 0 HA TRP A 43 -2.705 2.536 -5.310 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -1.184 0.415 -6.923 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -0.493 1.112 -5.471 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -4.248 0.222 -5.826 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -4.818 -1.644 -4.130 1.00 0.00 H new ATOM 0 HE3 TRP A 43 0.424 -0.643 -4.033 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -3.386 -3.245 -2.202 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 0.810 -2.319 -2.249 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -1.090 -3.621 -1.331 1.00 0.00 H new ATOM 664 N THR A 44 -1.667 4.501 -6.659 1.00 0.00 N ATOM 665 CA THR A 44 -0.756 5.595 -7.117 1.00 0.00 C ATOM 666 C THR A 44 0.500 5.616 -6.241 1.00 0.00 C ATOM 667 O THR A 44 0.421 5.585 -5.028 1.00 0.00 O ATOM 668 CB THR A 44 -1.547 6.891 -6.951 1.00 0.00 C ATOM 669 OG1 THR A 44 -2.077 6.957 -5.635 1.00 0.00 O ATOM 670 CG2 THR A 44 -2.689 6.929 -7.968 1.00 0.00 C ATOM 0 H THR A 44 -2.582 4.805 -6.326 1.00 0.00 H new ATOM 0 HA THR A 44 -0.435 5.458 -8.150 1.00 0.00 H new ATOM 0 HB THR A 44 -0.888 7.743 -7.119 1.00 0.00 H new ATOM 0 HG1 THR A 44 -1.343 7.040 -4.991 1.00 0.00 H new ATOM 0 HG21 THR A 44 -3.252 7.854 -7.848 1.00 0.00 H new ATOM 0 HG22 THR A 44 -2.279 6.882 -8.977 1.00 0.00 H new ATOM 0 HG23 THR A 44 -3.350 6.078 -7.805 1.00 0.00 H new ATOM 678 N TYR A 45 1.654 5.660 -6.850 1.00 0.00 N ATOM 679 CA TYR A 45 2.924 5.675 -6.064 1.00 0.00 C ATOM 680 C TYR A 45 3.391 7.123 -5.857 1.00 0.00 C ATOM 681 O TYR A 45 2.981 8.018 -6.572 1.00 0.00 O ATOM 682 CB TYR A 45 3.925 4.899 -6.928 1.00 0.00 C ATOM 683 CG TYR A 45 5.278 4.871 -6.253 1.00 0.00 C ATOM 684 CD1 TYR A 45 5.407 4.352 -4.960 1.00 0.00 C ATOM 685 CD2 TYR A 45 6.402 5.367 -6.924 1.00 0.00 C ATOM 686 CE1 TYR A 45 6.660 4.328 -4.337 1.00 0.00 C ATOM 687 CE2 TYR A 45 7.655 5.343 -6.301 1.00 0.00 C ATOM 688 CZ TYR A 45 7.784 4.824 -5.008 1.00 0.00 C ATOM 689 OH TYR A 45 9.019 4.801 -4.394 1.00 0.00 O ATOM 0 H TYR A 45 1.774 5.686 -7.863 1.00 0.00 H new ATOM 0 HA TYR A 45 2.813 5.232 -5.074 1.00 0.00 H new ATOM 0 HB2 TYR A 45 3.568 3.882 -7.088 1.00 0.00 H new ATOM 0 HB3 TYR A 45 4.009 5.365 -7.910 1.00 0.00 H new ATOM 0 HD1 TYR A 45 4.539 3.970 -4.443 1.00 0.00 H new ATOM 0 HD2 TYR A 45 6.302 5.768 -7.922 1.00 0.00 H new ATOM 0 HE1 TYR A 45 6.760 3.927 -3.339 1.00 0.00 H new ATOM 0 HE2 TYR A 45 8.523 5.725 -6.818 1.00 0.00 H new ATOM 0 HH TYR A 45 9.403 3.902 -4.465 1.00 0.00 H new ATOM 699 N ASP A 46 4.249 7.357 -4.893 1.00 0.00 N ATOM 700 CA ASP A 46 4.746 8.750 -4.655 1.00 0.00 C ATOM 701 C ASP A 46 6.268 8.746 -4.493 1.00 0.00 C ATOM 702 O ASP A 46 6.809 8.049 -3.655 1.00 0.00 O ATOM 703 CB ASP A 46 4.081 9.232 -3.356 1.00 0.00 C ATOM 704 CG ASP A 46 2.562 9.039 -3.432 1.00 0.00 C ATOM 705 OD1 ASP A 46 1.909 9.868 -4.044 1.00 0.00 O ATOM 706 OD2 ASP A 46 2.080 8.065 -2.876 1.00 0.00 O ATOM 0 H ASP A 46 4.625 6.648 -4.264 1.00 0.00 H new ATOM 0 HA ASP A 46 4.503 9.404 -5.492 1.00 0.00 H new ATOM 0 HB2 ASP A 46 4.483 8.679 -2.507 1.00 0.00 H new ATOM 0 HB3 ASP A 46 4.313 10.284 -3.189 1.00 0.00 H new ATOM 711 N ASP A 47 6.958 9.529 -5.283 1.00 0.00 N ATOM 712 CA ASP A 47 8.448 9.585 -5.173 1.00 0.00 C ATOM 713 C ASP A 47 8.872 10.361 -3.915 1.00 0.00 C ATOM 714 O ASP A 47 10.042 10.424 -3.588 1.00 0.00 O ATOM 715 CB ASP A 47 8.914 10.314 -6.435 1.00 0.00 C ATOM 716 CG ASP A 47 10.443 10.350 -6.469 1.00 0.00 C ATOM 717 OD1 ASP A 47 11.026 9.429 -7.017 1.00 0.00 O ATOM 718 OD2 ASP A 47 11.006 11.299 -5.946 1.00 0.00 O ATOM 0 H ASP A 47 6.554 10.132 -6.000 1.00 0.00 H new ATOM 0 HA ASP A 47 8.887 8.591 -5.088 1.00 0.00 H new ATOM 0 HB2 ASP A 47 8.532 9.808 -7.322 1.00 0.00 H new ATOM 0 HB3 ASP A 47 8.515 11.328 -6.450 1.00 0.00 H new ATOM 723 N ALA A 48 7.934 10.951 -3.204 1.00 0.00 N ATOM 724 CA ALA A 48 8.285 11.719 -1.965 1.00 0.00 C ATOM 725 C ALA A 48 9.074 10.834 -0.992 1.00 0.00 C ATOM 726 O ALA A 48 10.266 11.001 -0.811 1.00 0.00 O ATOM 727 CB ALA A 48 6.938 12.113 -1.352 1.00 0.00 C ATOM 0 H ALA A 48 6.940 10.932 -3.431 1.00 0.00 H new ATOM 0 HA ALA A 48 8.909 12.586 -2.182 1.00 0.00 H new ATOM 0 HB1 ALA A 48 7.107 12.681 -0.437 1.00 0.00 H new ATOM 0 HB2 ALA A 48 6.381 12.725 -2.061 1.00 0.00 H new ATOM 0 HB3 ALA A 48 6.367 11.214 -1.121 1.00 0.00 H new ATOM 733 N THR A 49 8.412 9.895 -0.371 1.00 0.00 N ATOM 734 CA THR A 49 9.100 8.984 0.590 1.00 0.00 C ATOM 735 C THR A 49 8.753 7.533 0.253 1.00 0.00 C ATOM 736 O THR A 49 8.544 6.715 1.128 1.00 0.00 O ATOM 737 CB THR A 49 8.547 9.369 1.968 1.00 0.00 C ATOM 738 OG1 THR A 49 9.150 8.552 2.962 1.00 0.00 O ATOM 739 CG2 THR A 49 7.028 9.168 1.991 1.00 0.00 C ATOM 0 H THR A 49 7.414 9.718 -0.489 1.00 0.00 H new ATOM 0 HA THR A 49 10.186 9.074 0.555 1.00 0.00 H new ATOM 0 HB THR A 49 8.773 10.416 2.169 1.00 0.00 H new ATOM 0 HG1 THR A 49 9.233 7.635 2.626 1.00 0.00 H new ATOM 0 HG21 THR A 49 6.639 9.443 2.972 1.00 0.00 H new ATOM 0 HG22 THR A 49 6.566 9.796 1.229 1.00 0.00 H new ATOM 0 HG23 THR A 49 6.796 8.122 1.789 1.00 0.00 H new ATOM 747 N LYS A 50 8.669 7.219 -1.015 1.00 0.00 N ATOM 748 CA LYS A 50 8.312 5.830 -1.445 1.00 0.00 C ATOM 749 C LYS A 50 6.956 5.427 -0.858 1.00 0.00 C ATOM 750 O LYS A 50 6.766 4.307 -0.423 1.00 0.00 O ATOM 751 CB LYS A 50 9.428 4.910 -0.924 1.00 0.00 C ATOM 752 CG LYS A 50 10.792 5.388 -1.445 1.00 0.00 C ATOM 753 CD LYS A 50 11.281 4.454 -2.560 1.00 0.00 C ATOM 754 CE LYS A 50 12.789 4.226 -2.416 1.00 0.00 C ATOM 755 NZ LYS A 50 13.412 5.520 -2.810 1.00 0.00 N ATOM 0 H LYS A 50 8.834 7.873 -1.780 1.00 0.00 H new ATOM 0 HA LYS A 50 8.227 5.759 -2.529 1.00 0.00 H new ATOM 0 HB2 LYS A 50 9.427 4.906 0.166 1.00 0.00 H new ATOM 0 HB3 LYS A 50 9.245 3.885 -1.247 1.00 0.00 H new ATOM 0 HG2 LYS A 50 10.710 6.407 -1.822 1.00 0.00 H new ATOM 0 HG3 LYS A 50 11.516 5.407 -0.630 1.00 0.00 H new ATOM 0 HD2 LYS A 50 10.753 3.502 -2.508 1.00 0.00 H new ATOM 0 HD3 LYS A 50 11.060 4.889 -3.535 1.00 0.00 H new ATOM 0 HE2 LYS A 50 13.052 3.956 -1.393 1.00 0.00 H new ATOM 0 HE3 LYS A 50 13.129 3.413 -3.057 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 14.436 5.389 -2.935 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 12.994 5.849 -3.704 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 13.242 6.228 -2.067 1.00 0.00 H new ATOM 769 N THR A 51 6.013 6.336 -0.852 1.00 0.00 N ATOM 770 CA THR A 51 4.660 6.018 -0.302 1.00 0.00 C ATOM 771 C THR A 51 3.848 5.255 -1.353 1.00 0.00 C ATOM 772 O THR A 51 4.363 4.879 -2.390 1.00 0.00 O ATOM 773 CB THR A 51 3.999 7.373 -0.001 1.00 0.00 C ATOM 774 OG1 THR A 51 4.990 8.326 0.363 1.00 0.00 O ATOM 775 CG2 THR A 51 2.997 7.224 1.150 1.00 0.00 C ATOM 0 H THR A 51 6.123 7.287 -1.205 1.00 0.00 H new ATOM 0 HA THR A 51 4.717 5.397 0.592 1.00 0.00 H new ATOM 0 HB THR A 51 3.477 7.713 -0.895 1.00 0.00 H new ATOM 0 HG1 THR A 51 4.562 9.187 0.552 1.00 0.00 H new ATOM 0 HG21 THR A 51 2.534 8.189 1.356 1.00 0.00 H new ATOM 0 HG22 THR A 51 2.227 6.504 0.872 1.00 0.00 H new ATOM 0 HG23 THR A 51 3.517 6.873 2.042 1.00 0.00 H new ATOM 783 N TRP A 52 2.586 5.026 -1.093 1.00 0.00 N ATOM 784 CA TRP A 52 1.739 4.289 -2.072 1.00 0.00 C ATOM 785 C TRP A 52 0.266 4.649 -1.880 1.00 0.00 C ATOM 786 O TRP A 52 -0.074 5.533 -1.118 1.00 0.00 O ATOM 787 CB TRP A 52 1.945 2.816 -1.743 1.00 0.00 C ATOM 788 CG TRP A 52 3.223 2.328 -2.332 1.00 0.00 C ATOM 789 CD1 TRP A 52 4.400 2.227 -1.678 1.00 0.00 C ATOM 790 CD2 TRP A 52 3.460 1.856 -3.680 1.00 0.00 C ATOM 791 NE1 TRP A 52 5.354 1.733 -2.553 1.00 0.00 N ATOM 792 CE2 TRP A 52 4.818 1.489 -3.803 1.00 0.00 C ATOM 793 CE3 TRP A 52 2.627 1.722 -4.795 1.00 0.00 C ATOM 794 CZ2 TRP A 52 5.334 1.000 -5.004 1.00 0.00 C ATOM 795 CZ3 TRP A 52 3.137 1.230 -6.008 1.00 0.00 C ATOM 796 CH2 TRP A 52 4.490 0.870 -6.112 1.00 0.00 C ATOM 0 H TRP A 52 2.107 5.320 -0.242 1.00 0.00 H new ATOM 0 HA TRP A 52 2.007 4.533 -3.100 1.00 0.00 H new ATOM 0 HB2 TRP A 52 1.958 2.676 -0.662 1.00 0.00 H new ATOM 0 HB3 TRP A 52 1.111 2.230 -2.130 1.00 0.00 H new ATOM 0 HD1 TRP A 52 4.570 2.488 -0.644 1.00 0.00 H new ATOM 0 HE1 TRP A 52 6.330 1.570 -2.305 1.00 0.00 H new ATOM 0 HE3 TRP A 52 1.585 1.998 -4.723 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 6.376 0.724 -5.077 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 2.486 1.128 -6.864 1.00 0.00 H new ATOM 0 HH2 TRP A 52 4.879 0.493 -7.046 1.00 0.00 H new ATOM 807 N THR A 53 -0.609 3.952 -2.561 1.00 0.00 N ATOM 808 CA THR A 53 -2.070 4.226 -2.421 1.00 0.00 C ATOM 809 C THR A 53 -2.873 2.984 -2.826 1.00 0.00 C ATOM 810 O THR A 53 -2.317 1.964 -3.187 1.00 0.00 O ATOM 811 CB THR A 53 -2.368 5.397 -3.369 1.00 0.00 C ATOM 812 OG1 THR A 53 -1.279 6.311 -3.368 1.00 0.00 O ATOM 813 CG2 THR A 53 -3.633 6.122 -2.908 1.00 0.00 C ATOM 0 H THR A 53 -0.372 3.202 -3.210 1.00 0.00 H new ATOM 0 HA THR A 53 -2.345 4.469 -1.395 1.00 0.00 H new ATOM 0 HB THR A 53 -2.514 5.008 -4.377 1.00 0.00 H new ATOM 0 HG1 THR A 53 -0.531 5.929 -3.873 1.00 0.00 H new ATOM 0 HG21 THR A 53 -3.842 6.953 -3.582 1.00 0.00 H new ATOM 0 HG22 THR A 53 -4.473 5.428 -2.915 1.00 0.00 H new ATOM 0 HG23 THR A 53 -3.486 6.503 -1.897 1.00 0.00 H new ATOM 821 N VAL A 54 -4.179 3.060 -2.752 1.00 0.00 N ATOM 822 CA VAL A 54 -5.046 1.888 -3.118 1.00 0.00 C ATOM 823 C VAL A 54 -6.520 2.301 -3.006 1.00 0.00 C ATOM 824 O VAL A 54 -7.220 1.905 -2.094 1.00 0.00 O ATOM 825 CB VAL A 54 -4.693 0.766 -2.110 1.00 0.00 C ATOM 826 CG1 VAL A 54 -4.738 1.310 -0.688 1.00 0.00 C ATOM 827 CG2 VAL A 54 -5.683 -0.401 -2.221 1.00 0.00 C ATOM 0 H VAL A 54 -4.690 3.890 -2.451 1.00 0.00 H new ATOM 0 HA VAL A 54 -4.882 1.545 -4.140 1.00 0.00 H new ATOM 0 HB VAL A 54 -3.690 0.409 -2.344 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -4.489 0.514 0.014 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -4.018 2.122 -0.586 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -5.739 1.683 -0.473 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -5.414 -1.176 -1.503 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -6.691 -0.044 -2.009 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -5.648 -0.813 -3.230 1.00 0.00 H new ATOM 837 N THR A 55 -6.985 3.103 -3.930 1.00 0.00 N ATOM 838 CA THR A 55 -8.407 3.561 -3.894 1.00 0.00 C ATOM 839 C THR A 55 -9.327 2.503 -4.508 1.00 0.00 C ATOM 840 O THR A 55 -9.127 2.074 -5.627 1.00 0.00 O ATOM 841 CB THR A 55 -8.428 4.840 -4.735 1.00 0.00 C ATOM 842 OG1 THR A 55 -7.326 5.660 -4.372 1.00 0.00 O ATOM 843 CG2 THR A 55 -9.733 5.596 -4.486 1.00 0.00 C ATOM 0 H THR A 55 -6.438 3.462 -4.712 1.00 0.00 H new ATOM 0 HA THR A 55 -8.759 3.730 -2.876 1.00 0.00 H new ATOM 0 HB THR A 55 -8.358 4.582 -5.792 1.00 0.00 H new ATOM 0 HG1 THR A 55 -7.336 6.479 -4.910 1.00 0.00 H new ATOM 0 HG21 THR A 55 -9.746 6.506 -5.085 1.00 0.00 H new ATOM 0 HG22 THR A 55 -10.577 4.966 -4.765 1.00 0.00 H new ATOM 0 HG23 THR A 55 -9.807 5.856 -3.430 1.00 0.00 H new ATOM 851 N GLU A 56 -10.335 2.085 -3.783 1.00 0.00 N ATOM 852 CA GLU A 56 -11.276 1.054 -4.323 1.00 0.00 C ATOM 853 C GLU A 56 -11.962 1.575 -5.589 1.00 0.00 C ATOM 854 O GLU A 56 -12.720 2.524 -5.481 1.00 0.00 O ATOM 855 CB GLU A 56 -12.306 0.823 -3.215 1.00 0.00 C ATOM 856 CG GLU A 56 -12.921 -0.569 -3.370 1.00 0.00 C ATOM 857 CD GLU A 56 -14.090 -0.505 -4.355 1.00 0.00 C ATOM 858 OE1 GLU A 56 -15.172 -0.130 -3.935 1.00 0.00 O ATOM 859 OE2 GLU A 56 -13.883 -0.831 -5.512 1.00 0.00 O ATOM 860 OXT GLU A 56 -11.717 1.015 -6.645 1.00 0.00 O ATOM 0 H GLU A 56 -10.547 2.413 -2.841 1.00 0.00 H new ATOM 0 HA GLU A 56 -10.760 0.133 -4.594 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -11.831 0.915 -2.238 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -13.085 1.584 -3.264 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -12.169 -1.272 -3.727 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -13.266 -0.935 -2.403 1.00 0.00 H new