USER MOD reduce.3.24.130724 H: found=0, std=0, add=450, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 451 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 35 HIS : no HD1:sc= -4.57! C(o=-5.7!,f=-2.2!) USER MOD Set 1.2: A 51 LYS NZ :NH3+ 156:sc= -1.15 (180deg=0) USER MOD Single : A 10 CYS SG : rot -28:sc= 0.0763 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 39:sc= 0.257 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 GLN : amide:sc=-0.00259 K(o=-0.0026,f=-1.5!) USER MOD Single : A 25 ASN : amide:sc= -2.55! K(o=-2.6!,f=-1.7) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 145:sc= 0.869 (180deg=0.13) USER MOD Single : A 46 SER OG : rot 180:sc= -0.293 USER MOD Single : A 48 ASN : amide:sc= -0.457 X(o=-0.46,f=0) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 HIS : no HE2:sc= 0.0101 X(o=0.01,f=-0.088) USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -7.914 -8.374 5.254 1.00 0.00 N ATOM 60 CA GLY A 7 -7.645 -7.032 5.736 1.00 0.00 C ATOM 61 C GLY A 7 -8.131 -5.963 4.777 1.00 0.00 C ATOM 62 O GLY A 7 -8.553 -6.267 3.661 1.00 0.00 O ATOM 0 HA2 GLY A 7 -8.127 -6.894 6.704 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.573 -6.914 5.894 1.00 0.00 H new ATOM 66 N ARG A 8 -8.074 -4.709 5.213 1.00 0.00 N ATOM 67 CA ARG A 8 -8.515 -3.592 4.386 1.00 0.00 C ATOM 68 C ARG A 8 -7.579 -3.393 3.197 1.00 0.00 C ATOM 69 O ARG A 8 -6.478 -3.944 3.162 1.00 0.00 O ATOM 70 CB ARG A 8 -8.581 -2.310 5.217 1.00 0.00 C ATOM 71 CG ARG A 8 -9.680 -2.320 6.267 1.00 0.00 C ATOM 72 CD ARG A 8 -11.054 -2.159 5.636 1.00 0.00 C ATOM 73 NE ARG A 8 -11.155 -0.932 4.850 1.00 0.00 N ATOM 74 CZ ARG A 8 -12.238 -0.586 4.163 1.00 0.00 C ATOM 75 NH1 ARG A 8 -13.307 -1.371 4.166 1.00 0.00 N ATOM 76 NH2 ARG A 8 -12.254 0.546 3.472 1.00 0.00 N ATOM 0 H ARG A 8 -7.727 -4.441 6.134 1.00 0.00 H new ATOM 0 HA ARG A 8 -9.511 -3.823 4.008 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -7.621 -2.157 5.710 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -8.736 -1.462 4.550 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -9.642 -3.255 6.826 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -9.510 -1.515 6.981 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -11.262 -3.017 4.997 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -11.813 -2.152 6.418 1.00 0.00 H new ATOM 0 HE ARG A 8 -10.350 -0.306 4.827 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -13.299 -2.242 4.696 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -14.138 -1.104 3.638 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -11.434 1.152 3.468 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -13.086 0.810 2.945 1.00 0.00 H new ATOM 90 N LEU A 9 -8.024 -2.604 2.226 1.00 0.00 N ATOM 91 CA LEU A 9 -7.227 -2.332 1.035 1.00 0.00 C ATOM 92 C LEU A 9 -6.940 -0.840 0.901 1.00 0.00 C ATOM 93 O LEU A 9 -7.572 -0.014 1.561 1.00 0.00 O ATOM 94 CB LEU A 9 -7.952 -2.838 -0.214 1.00 0.00 C ATOM 95 CG LEU A 9 -7.980 -4.354 -0.406 1.00 0.00 C ATOM 96 CD1 LEU A 9 -6.571 -4.894 -0.597 1.00 0.00 C ATOM 97 CD2 LEU A 9 -8.655 -5.030 0.779 1.00 0.00 C ATOM 0 H LEU A 9 -8.933 -2.141 2.240 1.00 0.00 H new ATOM 0 HA LEU A 9 -6.278 -2.858 1.135 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -8.980 -2.477 -0.184 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -7.482 -2.390 -1.089 1.00 0.00 H new ATOM 0 HG LEU A 9 -8.558 -4.576 -1.303 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -6.611 -5.975 -0.732 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -6.121 -4.435 -1.477 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.970 -4.660 0.281 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -8.666 -6.109 0.625 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -8.105 -4.799 1.691 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -9.678 -4.666 0.871 1.00 0.00 H new ATOM 109 N CYS A 10 -5.985 -0.502 0.042 1.00 0.00 N ATOM 110 CA CYS A 10 -5.615 0.891 -0.180 1.00 0.00 C ATOM 111 C CYS A 10 -4.719 1.027 -1.407 1.00 0.00 C ATOM 112 O CYS A 10 -4.068 0.068 -1.823 1.00 0.00 O ATOM 113 CB CYS A 10 -4.903 1.454 1.051 1.00 0.00 C ATOM 114 SG CYS A 10 -3.440 0.516 1.551 1.00 0.00 S ATOM 0 H CYS A 10 -5.453 -1.173 -0.512 1.00 0.00 H new ATOM 0 HA CYS A 10 -6.528 1.460 -0.354 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -4.609 2.484 0.848 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -5.606 1.481 1.883 1.00 0.00 H new ATOM 0 HG CYS A 10 -3.580 -0.727 1.197 1.00 0.00 H new ATOM 120 N LYS A 11 -4.691 2.224 -1.983 1.00 0.00 N ATOM 121 CA LYS A 11 -3.875 2.487 -3.163 1.00 0.00 C ATOM 122 C LYS A 11 -2.777 3.498 -2.851 1.00 0.00 C ATOM 123 O LYS A 11 -3.019 4.507 -2.189 1.00 0.00 O ATOM 124 CB LYS A 11 -4.750 3.004 -4.308 1.00 0.00 C ATOM 125 CG LYS A 11 -3.961 3.657 -5.429 1.00 0.00 C ATOM 126 CD LYS A 11 -4.775 3.739 -6.709 1.00 0.00 C ATOM 127 CE LYS A 11 -5.874 4.785 -6.605 1.00 0.00 C ATOM 128 NZ LYS A 11 -6.190 5.391 -7.928 1.00 0.00 N ATOM 0 H LYS A 11 -5.224 3.028 -1.652 1.00 0.00 H new ATOM 0 HA LYS A 11 -3.406 1.551 -3.466 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.327 2.174 -4.717 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.465 3.724 -3.911 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -3.657 4.659 -5.125 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.049 3.089 -5.612 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.118 3.982 -7.544 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.217 2.766 -6.923 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.773 4.328 -6.191 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.566 5.567 -5.911 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.944 6.099 -7.815 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.339 5.850 -8.312 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.508 4.648 -8.583 1.00 0.00 H new ATOM 142 N ALA A 12 -1.570 3.222 -3.334 1.00 0.00 N ATOM 143 CA ALA A 12 -0.436 4.110 -3.110 1.00 0.00 C ATOM 144 C ALA A 12 -0.486 5.312 -4.048 1.00 0.00 C ATOM 145 O ALA A 12 -0.206 5.193 -5.241 1.00 0.00 O ATOM 146 CB ALA A 12 0.871 3.353 -3.289 1.00 0.00 C ATOM 0 H ALA A 12 -1.352 2.390 -3.883 1.00 0.00 H new ATOM 0 HA ALA A 12 -0.492 4.479 -2.086 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.709 4.029 -3.119 1.00 0.00 H new ATOM 0 HB2 ALA A 12 0.916 2.531 -2.574 1.00 0.00 H new ATOM 0 HB3 ALA A 12 0.925 2.956 -4.303 1.00 0.00 H new ATOM 152 N LEU A 13 -0.845 6.468 -3.501 1.00 0.00 N ATOM 153 CA LEU A 13 -0.932 7.693 -4.290 1.00 0.00 C ATOM 154 C LEU A 13 0.457 8.196 -4.669 1.00 0.00 C ATOM 155 O LEU A 13 0.637 8.827 -5.711 1.00 0.00 O ATOM 156 CB LEU A 13 -1.683 8.773 -3.509 1.00 0.00 C ATOM 157 CG LEU A 13 -3.006 8.345 -2.874 1.00 0.00 C ATOM 158 CD1 LEU A 13 -3.611 9.490 -2.077 1.00 0.00 C ATOM 159 CD2 LEU A 13 -3.978 7.862 -3.940 1.00 0.00 C ATOM 0 H LEU A 13 -1.080 6.583 -2.515 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.479 7.469 -5.206 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -1.028 9.145 -2.721 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.879 9.609 -4.181 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.808 7.519 -2.191 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -4.552 9.166 -1.632 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -2.921 9.789 -1.288 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -3.794 10.337 -2.738 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -4.914 7.561 -3.469 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.170 8.667 -4.649 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.547 7.011 -4.467 1.00 0.00 H new ATOM 171 N TYR A 14 1.437 7.911 -3.818 1.00 0.00 N ATOM 172 CA TYR A 14 2.810 8.335 -4.064 1.00 0.00 C ATOM 173 C TYR A 14 3.783 7.180 -3.849 1.00 0.00 C ATOM 174 O TYR A 14 3.615 6.374 -2.934 1.00 0.00 O ATOM 175 CB TYR A 14 3.177 9.504 -3.148 1.00 0.00 C ATOM 176 CG TYR A 14 2.068 10.519 -2.988 1.00 0.00 C ATOM 177 CD1 TYR A 14 0.971 10.258 -2.177 1.00 0.00 C ATOM 178 CD2 TYR A 14 2.119 11.741 -3.648 1.00 0.00 C ATOM 179 CE1 TYR A 14 -0.044 11.183 -2.029 1.00 0.00 C ATOM 180 CE2 TYR A 14 1.109 12.673 -3.505 1.00 0.00 C ATOM 181 CZ TYR A 14 0.029 12.389 -2.695 1.00 0.00 C ATOM 182 OH TYR A 14 -0.979 13.313 -2.549 1.00 0.00 O ATOM 0 H TYR A 14 1.306 7.388 -2.952 1.00 0.00 H new ATOM 0 HA TYR A 14 2.883 8.659 -5.102 1.00 0.00 H new ATOM 0 HB2 TYR A 14 3.446 9.115 -2.166 1.00 0.00 H new ATOM 0 HB3 TYR A 14 4.060 10.003 -3.546 1.00 0.00 H new ATOM 0 HD1 TYR A 14 0.911 9.316 -1.653 1.00 0.00 H new ATOM 0 HD2 TYR A 14 2.963 11.966 -4.284 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.890 10.963 -1.395 1.00 0.00 H new ATOM 0 HE2 TYR A 14 1.165 13.618 -4.024 1.00 0.00 H new ATOM 0 HH TYR A 14 -0.774 14.108 -3.084 1.00 0.00 H new ATOM 192 N SER A 15 4.802 7.108 -4.699 1.00 0.00 N ATOM 193 CA SER A 15 5.802 6.051 -4.606 1.00 0.00 C ATOM 194 C SER A 15 6.705 6.262 -3.394 1.00 0.00 C ATOM 195 O SER A 15 7.350 7.302 -3.260 1.00 0.00 O ATOM 196 CB SER A 15 6.645 6.002 -5.882 1.00 0.00 C ATOM 197 OG SER A 15 7.202 7.273 -6.173 1.00 0.00 O ATOM 0 H SER A 15 4.957 7.769 -5.460 1.00 0.00 H new ATOM 0 HA SER A 15 5.280 5.101 -4.488 1.00 0.00 H new ATOM 0 HB2 SER A 15 7.443 5.269 -5.766 1.00 0.00 H new ATOM 0 HB3 SER A 15 6.028 5.672 -6.717 1.00 0.00 H new ATOM 0 HG SER A 15 7.485 7.704 -5.340 1.00 0.00 H new ATOM 203 N PHE A 16 6.745 5.268 -2.513 1.00 0.00 N ATOM 204 CA PHE A 16 7.567 5.344 -1.311 1.00 0.00 C ATOM 205 C PHE A 16 8.795 4.446 -1.434 1.00 0.00 C ATOM 206 O PHE A 16 8.708 3.325 -1.934 1.00 0.00 O ATOM 207 CB PHE A 16 6.749 4.943 -0.082 1.00 0.00 C ATOM 208 CG PHE A 16 7.463 5.183 1.218 1.00 0.00 C ATOM 209 CD1 PHE A 16 8.164 6.359 1.431 1.00 0.00 C ATOM 210 CD2 PHE A 16 7.433 4.233 2.225 1.00 0.00 C ATOM 211 CE1 PHE A 16 8.822 6.583 2.626 1.00 0.00 C ATOM 212 CE2 PHE A 16 8.089 4.452 3.422 1.00 0.00 C ATOM 213 CZ PHE A 16 8.785 5.628 3.622 1.00 0.00 C ATOM 0 H PHE A 16 6.218 4.400 -2.609 1.00 0.00 H new ATOM 0 HA PHE A 16 7.903 6.375 -1.195 1.00 0.00 H new ATOM 0 HB2 PHE A 16 5.812 5.501 -0.081 1.00 0.00 H new ATOM 0 HB3 PHE A 16 6.491 3.887 -0.156 1.00 0.00 H new ATOM 0 HD1 PHE A 16 8.197 7.109 0.655 1.00 0.00 H new ATOM 0 HD2 PHE A 16 6.891 3.311 2.074 1.00 0.00 H new ATOM 0 HE1 PHE A 16 9.364 7.504 2.780 1.00 0.00 H new ATOM 0 HE2 PHE A 16 8.057 3.704 4.200 1.00 0.00 H new ATOM 0 HZ PHE A 16 9.299 5.800 4.556 1.00 0.00 H new ATOM 223 N GLN A 17 9.936 4.949 -0.975 1.00 0.00 N ATOM 224 CA GLN A 17 11.182 4.193 -1.035 1.00 0.00 C ATOM 225 C GLN A 17 11.618 3.751 0.358 1.00 0.00 C ATOM 226 O GLN A 17 12.230 4.519 1.100 1.00 0.00 O ATOM 227 CB GLN A 17 12.283 5.034 -1.684 1.00 0.00 C ATOM 228 CG GLN A 17 13.659 4.391 -1.618 1.00 0.00 C ATOM 229 CD GLN A 17 14.779 5.386 -1.842 1.00 0.00 C ATOM 230 OE1 GLN A 17 15.523 5.720 -0.919 1.00 0.00 O ATOM 231 NE2 GLN A 17 14.907 5.868 -3.073 1.00 0.00 N ATOM 0 H GLN A 17 10.024 5.876 -0.558 1.00 0.00 H new ATOM 0 HA GLN A 17 11.009 3.304 -1.641 1.00 0.00 H new ATOM 0 HB2 GLN A 17 12.024 5.213 -2.728 1.00 0.00 H new ATOM 0 HB3 GLN A 17 12.322 6.007 -1.194 1.00 0.00 H new ATOM 0 HG2 GLN A 17 13.788 3.917 -0.645 1.00 0.00 H new ATOM 0 HG3 GLN A 17 13.724 3.602 -2.368 1.00 0.00 H new ATOM 0 HE21 GLN A 17 14.269 5.564 -3.809 1.00 0.00 H new ATOM 0 HE22 GLN A 17 15.643 6.542 -3.283 1.00 0.00 H new ATOM 240 N ALA A 18 11.299 2.509 0.707 1.00 0.00 N ATOM 241 CA ALA A 18 11.659 1.965 2.010 1.00 0.00 C ATOM 242 C ALA A 18 13.169 1.793 2.135 1.00 0.00 C ATOM 243 O ALA A 18 13.778 1.020 1.395 1.00 0.00 O ATOM 244 CB ALA A 18 10.953 0.637 2.241 1.00 0.00 C ATOM 0 H ALA A 18 10.792 1.861 0.105 1.00 0.00 H new ATOM 0 HA ALA A 18 11.336 2.673 2.774 1.00 0.00 H new ATOM 0 HB1 ALA A 18 11.231 0.242 3.218 1.00 0.00 H new ATOM 0 HB2 ALA A 18 9.874 0.787 2.204 1.00 0.00 H new ATOM 0 HB3 ALA A 18 11.247 -0.071 1.466 1.00 0.00 H new ATOM 250 N ARG A 19 13.767 2.518 3.074 1.00 0.00 N ATOM 251 CA ARG A 19 15.207 2.446 3.294 1.00 0.00 C ATOM 252 C ARG A 19 15.601 1.094 3.880 1.00 0.00 C ATOM 253 O ARG A 19 16.595 0.496 3.471 1.00 0.00 O ATOM 254 CB ARG A 19 15.659 3.570 4.228 1.00 0.00 C ATOM 255 CG ARG A 19 17.167 3.655 4.394 1.00 0.00 C ATOM 256 CD ARG A 19 17.579 4.938 5.098 1.00 0.00 C ATOM 257 NE ARG A 19 18.969 5.292 4.822 1.00 0.00 N ATOM 258 CZ ARG A 19 19.656 6.180 5.533 1.00 0.00 C ATOM 259 NH1 ARG A 19 19.084 6.801 6.555 1.00 0.00 N ATOM 260 NH2 ARG A 19 20.917 6.448 5.220 1.00 0.00 N ATOM 0 H ARG A 19 13.277 3.162 3.695 1.00 0.00 H new ATOM 0 HA ARG A 19 15.702 2.563 2.330 1.00 0.00 H new ATOM 0 HB2 ARG A 19 15.290 4.521 3.843 1.00 0.00 H new ATOM 0 HB3 ARG A 19 15.202 3.423 5.207 1.00 0.00 H new ATOM 0 HG2 ARG A 19 17.520 2.796 4.965 1.00 0.00 H new ATOM 0 HG3 ARG A 19 17.645 3.606 3.416 1.00 0.00 H new ATOM 0 HD2 ARG A 19 16.928 5.752 4.779 1.00 0.00 H new ATOM 0 HD3 ARG A 19 17.441 4.822 6.173 1.00 0.00 H new ATOM 0 HE ARG A 19 19.438 4.833 4.041 1.00 0.00 H new ATOM 0 HH11 ARG A 19 18.114 6.598 6.797 1.00 0.00 H new ATOM 0 HH12 ARG A 19 19.614 7.482 7.099 1.00 0.00 H new ATOM 0 HH21 ARG A 19 21.359 5.972 4.434 1.00 0.00 H new ATOM 0 HH22 ARG A 19 21.444 7.130 5.766 1.00 0.00 H new ATOM 274 N GLN A 20 14.813 0.619 4.840 1.00 0.00 N ATOM 275 CA GLN A 20 15.081 -0.662 5.483 1.00 0.00 C ATOM 276 C GLN A 20 13.830 -1.535 5.500 1.00 0.00 C ATOM 277 O GLN A 20 12.726 -1.059 5.234 1.00 0.00 O ATOM 278 CB GLN A 20 15.585 -0.444 6.911 1.00 0.00 C ATOM 279 CG GLN A 20 17.049 -0.043 6.985 1.00 0.00 C ATOM 280 CD GLN A 20 17.984 -1.236 6.957 1.00 0.00 C ATOM 281 OE1 GLN A 20 18.040 -1.972 5.971 1.00 0.00 O ATOM 282 NE2 GLN A 20 18.724 -1.434 8.041 1.00 0.00 N ATOM 0 H GLN A 20 13.985 1.102 5.189 1.00 0.00 H new ATOM 0 HA GLN A 20 15.852 -1.175 4.908 1.00 0.00 H new ATOM 0 HB2 GLN A 20 14.981 0.329 7.387 1.00 0.00 H new ATOM 0 HB3 GLN A 20 15.439 -1.360 7.483 1.00 0.00 H new ATOM 0 HG2 GLN A 20 17.283 0.617 6.150 1.00 0.00 H new ATOM 0 HG3 GLN A 20 17.220 0.526 7.899 1.00 0.00 H new ATOM 0 HE21 GLN A 20 18.645 -0.799 8.835 1.00 0.00 H new ATOM 0 HE22 GLN A 20 19.371 -2.221 8.080 1.00 0.00 H new ATOM 291 N ASP A 21 14.010 -2.813 5.814 1.00 0.00 N ATOM 292 CA ASP A 21 12.896 -3.752 5.867 1.00 0.00 C ATOM 293 C ASP A 21 11.723 -3.160 6.642 1.00 0.00 C ATOM 294 O ASP A 21 10.573 -3.249 6.211 1.00 0.00 O ATOM 295 CB ASP A 21 13.339 -5.066 6.512 1.00 0.00 C ATOM 296 CG ASP A 21 14.098 -4.849 7.806 1.00 0.00 C ATOM 297 OD1 ASP A 21 15.260 -4.397 7.743 1.00 0.00 O ATOM 298 OD2 ASP A 21 13.530 -5.131 8.882 1.00 0.00 O ATOM 0 H ASP A 21 14.917 -3.223 6.036 1.00 0.00 H new ATOM 0 HA ASP A 21 12.570 -3.950 4.846 1.00 0.00 H new ATOM 0 HB2 ASP A 21 12.463 -5.685 6.707 1.00 0.00 H new ATOM 0 HB3 ASP A 21 13.969 -5.616 5.813 1.00 0.00 H new ATOM 303 N ASP A 22 12.021 -2.558 7.788 1.00 0.00 N ATOM 304 CA ASP A 22 10.992 -1.952 8.624 1.00 0.00 C ATOM 305 C ASP A 22 9.950 -1.235 7.770 1.00 0.00 C ATOM 306 O ASP A 22 8.748 -1.387 7.984 1.00 0.00 O ATOM 307 CB ASP A 22 11.621 -0.970 9.614 1.00 0.00 C ATOM 308 CG ASP A 22 12.551 -1.654 10.596 1.00 0.00 C ATOM 309 OD1 ASP A 22 12.067 -2.108 11.653 1.00 0.00 O ATOM 310 OD2 ASP A 22 13.764 -1.734 10.307 1.00 0.00 O ATOM 0 H ASP A 22 12.968 -2.477 8.159 1.00 0.00 H new ATOM 0 HA ASP A 22 10.496 -2.748 9.179 1.00 0.00 H new ATOM 0 HB2 ASP A 22 12.174 -0.209 9.064 1.00 0.00 H new ATOM 0 HB3 ASP A 22 10.832 -0.456 10.163 1.00 0.00 H new ATOM 315 N GLU A 23 10.422 -0.454 6.803 1.00 0.00 N ATOM 316 CA GLU A 23 9.530 0.287 5.918 1.00 0.00 C ATOM 317 C GLU A 23 9.184 -0.536 4.681 1.00 0.00 C ATOM 318 O GLU A 23 9.899 -1.473 4.325 1.00 0.00 O ATOM 319 CB GLU A 23 10.175 1.611 5.500 1.00 0.00 C ATOM 320 CG GLU A 23 10.290 2.616 6.634 1.00 0.00 C ATOM 321 CD GLU A 23 11.218 3.768 6.300 1.00 0.00 C ATOM 322 OE1 GLU A 23 12.007 3.634 5.341 1.00 0.00 O ATOM 323 OE2 GLU A 23 11.156 4.802 6.997 1.00 0.00 O ATOM 0 H GLU A 23 11.415 -0.318 6.613 1.00 0.00 H new ATOM 0 HA GLU A 23 8.609 0.496 6.463 1.00 0.00 H new ATOM 0 HB2 GLU A 23 11.169 1.411 5.101 1.00 0.00 H new ATOM 0 HB3 GLU A 23 9.590 2.052 4.693 1.00 0.00 H new ATOM 0 HG2 GLU A 23 9.300 3.008 6.869 1.00 0.00 H new ATOM 0 HG3 GLU A 23 10.653 2.109 7.528 1.00 0.00 H new ATOM 330 N LEU A 24 8.083 -0.179 4.029 1.00 0.00 N ATOM 331 CA LEU A 24 7.640 -0.883 2.831 1.00 0.00 C ATOM 332 C LEU A 24 7.626 0.050 1.624 1.00 0.00 C ATOM 333 O LEU A 24 7.086 1.153 1.687 1.00 0.00 O ATOM 334 CB LEU A 24 6.247 -1.475 3.049 1.00 0.00 C ATOM 335 CG LEU A 24 5.927 -2.747 2.263 1.00 0.00 C ATOM 336 CD1 LEU A 24 4.735 -3.467 2.875 1.00 0.00 C ATOM 337 CD2 LEU A 24 5.661 -2.419 0.802 1.00 0.00 C ATOM 0 H LEU A 24 7.480 0.594 4.310 1.00 0.00 H new ATOM 0 HA LEU A 24 8.344 -1.691 2.633 1.00 0.00 H new ATOM 0 HB2 LEU A 24 6.127 -1.689 4.111 1.00 0.00 H new ATOM 0 HB3 LEU A 24 5.508 -0.717 2.791 1.00 0.00 H new ATOM 0 HG LEU A 24 6.791 -3.409 2.314 1.00 0.00 H new ATOM 0 HD11 LEU A 24 4.522 -4.370 2.302 1.00 0.00 H new ATOM 0 HD12 LEU A 24 4.963 -3.737 3.906 1.00 0.00 H new ATOM 0 HD13 LEU A 24 3.865 -2.811 2.856 1.00 0.00 H new ATOM 0 HD21 LEU A 24 5.435 -3.336 0.258 1.00 0.00 H new ATOM 0 HD22 LEU A 24 4.814 -1.737 0.731 1.00 0.00 H new ATOM 0 HD23 LEU A 24 6.543 -1.948 0.368 1.00 0.00 H new ATOM 349 N ASN A 25 8.222 -0.403 0.526 1.00 0.00 N ATOM 350 CA ASN A 25 8.276 0.390 -0.697 1.00 0.00 C ATOM 351 C ASN A 25 6.911 0.440 -1.375 1.00 0.00 C ATOM 352 O ASN A 25 6.201 -0.565 -1.439 1.00 0.00 O ATOM 353 CB ASN A 25 9.316 -0.188 -1.659 1.00 0.00 C ATOM 354 CG ASN A 25 9.541 0.700 -2.868 1.00 0.00 C ATOM 355 OD1 ASN A 25 8.741 0.707 -3.804 1.00 0.00 O ATOM 356 ND2 ASN A 25 10.635 1.453 -2.853 1.00 0.00 N ATOM 0 H ASN A 25 8.674 -1.315 0.458 1.00 0.00 H new ATOM 0 HA ASN A 25 8.565 1.406 -0.428 1.00 0.00 H new ATOM 0 HB2 ASN A 25 10.260 -0.324 -1.131 1.00 0.00 H new ATOM 0 HB3 ASN A 25 8.991 -1.174 -1.991 1.00 0.00 H new ATOM 0 HD21 ASN A 25 10.840 2.070 -3.639 1.00 0.00 H new ATOM 0 HD22 ASN A 25 11.270 1.414 -2.056 1.00 0.00 H new ATOM 363 N LEU A 26 6.549 1.614 -1.879 1.00 0.00 N ATOM 364 CA LEU A 26 5.268 1.795 -2.554 1.00 0.00 C ATOM 365 C LEU A 26 5.462 2.417 -3.933 1.00 0.00 C ATOM 366 O LEU A 26 6.395 3.190 -4.149 1.00 0.00 O ATOM 367 CB LEU A 26 4.344 2.675 -1.710 1.00 0.00 C ATOM 368 CG LEU A 26 4.177 2.263 -0.247 1.00 0.00 C ATOM 369 CD1 LEU A 26 3.314 3.271 0.496 1.00 0.00 C ATOM 370 CD2 LEU A 26 3.574 0.869 -0.151 1.00 0.00 C ATOM 0 H LEU A 26 7.124 2.455 -1.833 1.00 0.00 H new ATOM 0 HA LEU A 26 4.810 0.814 -2.680 1.00 0.00 H new ATOM 0 HB2 LEU A 26 4.723 3.697 -1.738 1.00 0.00 H new ATOM 0 HB3 LEU A 26 3.360 2.687 -2.178 1.00 0.00 H new ATOM 0 HG LEU A 26 5.162 2.244 0.220 1.00 0.00 H new ATOM 0 HD11 LEU A 26 3.206 2.961 1.536 1.00 0.00 H new ATOM 0 HD12 LEU A 26 3.786 4.253 0.457 1.00 0.00 H new ATOM 0 HD13 LEU A 26 2.331 3.322 0.029 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.462 0.592 0.897 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.597 0.861 -0.634 1.00 0.00 H new ATOM 0 HD23 LEU A 26 4.230 0.154 -0.647 1.00 0.00 H new ATOM 382 N GLU A 27 4.573 2.076 -4.861 1.00 0.00 N ATOM 383 CA GLU A 27 4.647 2.603 -6.219 1.00 0.00 C ATOM 384 C GLU A 27 3.321 3.237 -6.629 1.00 0.00 C ATOM 385 O GLU A 27 2.249 2.767 -6.245 1.00 0.00 O ATOM 386 CB GLU A 27 5.018 1.491 -7.201 1.00 0.00 C ATOM 387 CG GLU A 27 4.884 1.897 -8.659 1.00 0.00 C ATOM 388 CD GLU A 27 6.132 2.572 -9.194 1.00 0.00 C ATOM 389 OE1 GLU A 27 6.326 3.772 -8.909 1.00 0.00 O ATOM 390 OE2 GLU A 27 6.915 1.900 -9.898 1.00 0.00 O ATOM 0 H GLU A 27 3.794 1.438 -4.698 1.00 0.00 H new ATOM 0 HA GLU A 27 5.420 3.371 -6.242 1.00 0.00 H new ATOM 0 HB2 GLU A 27 6.045 1.179 -7.012 1.00 0.00 H new ATOM 0 HB3 GLU A 27 4.383 0.625 -7.014 1.00 0.00 H new ATOM 0 HG2 GLU A 27 4.667 1.014 -9.260 1.00 0.00 H new ATOM 0 HG3 GLU A 27 4.035 2.572 -8.768 1.00 0.00 H new ATOM 397 N LYS A 28 3.401 4.308 -7.411 1.00 0.00 N ATOM 398 CA LYS A 28 2.209 5.008 -7.875 1.00 0.00 C ATOM 399 C LYS A 28 1.232 4.040 -8.535 1.00 0.00 C ATOM 400 O LYS A 28 1.453 3.588 -9.657 1.00 0.00 O ATOM 401 CB LYS A 28 2.593 6.113 -8.862 1.00 0.00 C ATOM 402 CG LYS A 28 1.424 6.985 -9.283 1.00 0.00 C ATOM 403 CD LYS A 28 1.888 8.359 -9.736 1.00 0.00 C ATOM 404 CE LYS A 28 2.335 9.212 -8.559 1.00 0.00 C ATOM 405 NZ LYS A 28 2.462 10.649 -8.931 1.00 0.00 N ATOM 0 H LYS A 28 4.280 4.711 -7.737 1.00 0.00 H new ATOM 0 HA LYS A 28 1.721 5.456 -7.009 1.00 0.00 H new ATOM 0 HB2 LYS A 28 3.360 6.742 -8.410 1.00 0.00 H new ATOM 0 HB3 LYS A 28 3.035 5.659 -9.749 1.00 0.00 H new ATOM 0 HG2 LYS A 28 0.879 6.499 -10.092 1.00 0.00 H new ATOM 0 HG3 LYS A 28 0.729 7.091 -8.450 1.00 0.00 H new ATOM 0 HD2 LYS A 28 2.711 8.252 -10.442 1.00 0.00 H new ATOM 0 HD3 LYS A 28 1.078 8.862 -10.264 1.00 0.00 H new ATOM 0 HE2 LYS A 28 1.619 9.110 -7.744 1.00 0.00 H new ATOM 0 HE3 LYS A 28 3.293 8.847 -8.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 2.769 11.197 -8.102 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 3.164 10.750 -9.691 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 1.542 11.005 -9.260 1.00 0.00 H new ATOM 419 N GLY A 29 0.149 3.726 -7.829 1.00 0.00 N ATOM 420 CA GLY A 29 -0.846 2.815 -8.363 1.00 0.00 C ATOM 421 C GLY A 29 -0.640 1.390 -7.890 1.00 0.00 C ATOM 422 O GLY A 29 -0.815 0.443 -8.657 1.00 0.00 O ATOM 0 H GLY A 29 -0.056 4.087 -6.897 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -1.839 3.153 -8.067 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -0.811 2.842 -9.452 1.00 0.00 H new ATOM 426 N ASP A 30 -0.267 1.237 -6.624 1.00 0.00 N ATOM 427 CA ASP A 30 -0.036 -0.084 -6.049 1.00 0.00 C ATOM 428 C ASP A 30 -0.998 -0.350 -4.896 1.00 0.00 C ATOM 429 O ASP A 30 -1.121 0.461 -3.977 1.00 0.00 O ATOM 430 CB ASP A 30 1.409 -0.207 -5.564 1.00 0.00 C ATOM 431 CG ASP A 30 2.347 -0.688 -6.653 1.00 0.00 C ATOM 432 OD1 ASP A 30 2.399 -0.040 -7.719 1.00 0.00 O ATOM 433 OD2 ASP A 30 3.027 -1.713 -6.440 1.00 0.00 O ATOM 0 H ASP A 30 -0.118 2.011 -5.976 1.00 0.00 H new ATOM 0 HA ASP A 30 -0.214 -0.828 -6.826 1.00 0.00 H new ATOM 0 HB2 ASP A 30 1.749 0.761 -5.197 1.00 0.00 H new ATOM 0 HB3 ASP A 30 1.449 -0.899 -4.723 1.00 0.00 H new ATOM 438 N ILE A 31 -1.679 -1.489 -4.951 1.00 0.00 N ATOM 439 CA ILE A 31 -2.630 -1.862 -3.910 1.00 0.00 C ATOM 440 C ILE A 31 -1.962 -2.707 -2.831 1.00 0.00 C ATOM 441 O ILE A 31 -1.436 -3.785 -3.109 1.00 0.00 O ATOM 442 CB ILE A 31 -3.824 -2.642 -4.492 1.00 0.00 C ATOM 443 CG1 ILE A 31 -4.661 -1.736 -5.398 1.00 0.00 C ATOM 444 CG2 ILE A 31 -4.678 -3.215 -3.371 1.00 0.00 C ATOM 445 CD1 ILE A 31 -4.926 -0.369 -4.807 1.00 0.00 C ATOM 0 H ILE A 31 -1.590 -2.170 -5.705 1.00 0.00 H new ATOM 0 HA ILE A 31 -2.993 -0.934 -3.468 1.00 0.00 H new ATOM 0 HB ILE A 31 -3.442 -3.469 -5.091 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -4.148 -1.617 -6.353 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -5.613 -2.224 -5.606 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -5.518 -3.763 -3.797 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -4.075 -3.890 -2.763 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -5.054 -2.403 -2.748 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -5.524 0.219 -5.503 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -5.466 -0.478 -3.867 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -3.979 0.138 -4.625 1.00 0.00 H new ATOM 457 N VAL A 32 -1.987 -2.210 -1.599 1.00 0.00 N ATOM 458 CA VAL A 32 -1.386 -2.921 -0.476 1.00 0.00 C ATOM 459 C VAL A 32 -2.455 -3.523 0.429 1.00 0.00 C ATOM 460 O VAL A 32 -3.499 -2.914 0.663 1.00 0.00 O ATOM 461 CB VAL A 32 -0.485 -1.992 0.359 1.00 0.00 C ATOM 462 CG1 VAL A 32 0.343 -2.798 1.348 1.00 0.00 C ATOM 463 CG2 VAL A 32 0.411 -1.162 -0.548 1.00 0.00 C ATOM 0 H VAL A 32 -2.417 -1.318 -1.353 1.00 0.00 H new ATOM 0 HA VAL A 32 -0.778 -3.722 -0.897 1.00 0.00 H new ATOM 0 HB VAL A 32 -1.121 -1.311 0.925 1.00 0.00 H new ATOM 0 HG11 VAL A 32 0.973 -2.125 1.929 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -0.321 -3.343 2.019 1.00 0.00 H new ATOM 0 HG13 VAL A 32 0.971 -3.505 0.806 1.00 0.00 H new ATOM 0 HG21 VAL A 32 1.041 -0.511 0.059 1.00 0.00 H new ATOM 0 HG22 VAL A 32 1.040 -1.824 -1.143 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -0.205 -0.555 -1.211 1.00 0.00 H new ATOM 473 N ILE A 33 -2.186 -4.722 0.936 1.00 0.00 N ATOM 474 CA ILE A 33 -3.125 -5.405 1.817 1.00 0.00 C ATOM 475 C ILE A 33 -2.972 -4.930 3.258 1.00 0.00 C ATOM 476 O ILE A 33 -2.038 -5.325 3.956 1.00 0.00 O ATOM 477 CB ILE A 33 -2.932 -6.932 1.769 1.00 0.00 C ATOM 478 CG1 ILE A 33 -3.146 -7.451 0.346 1.00 0.00 C ATOM 479 CG2 ILE A 33 -3.884 -7.617 2.737 1.00 0.00 C ATOM 480 CD1 ILE A 33 -2.380 -8.719 0.042 1.00 0.00 C ATOM 0 H ILE A 33 -1.327 -5.240 0.752 1.00 0.00 H new ATOM 0 HA ILE A 33 -4.126 -5.162 1.461 1.00 0.00 H new ATOM 0 HB ILE A 33 -1.910 -7.163 2.070 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -4.209 -7.633 0.191 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -2.848 -6.678 -0.362 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -3.735 -8.696 2.691 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -3.687 -7.266 3.750 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -4.913 -7.381 2.464 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -2.580 -9.028 -0.984 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -1.312 -8.537 0.165 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -2.695 -9.507 0.726 1.00 0.00 H new ATOM 492 N ILE A 34 -3.896 -4.082 3.696 1.00 0.00 N ATOM 493 CA ILE A 34 -3.866 -3.555 5.055 1.00 0.00 C ATOM 494 C ILE A 34 -3.992 -4.675 6.082 1.00 0.00 C ATOM 495 O ILE A 34 -4.946 -5.453 6.054 1.00 0.00 O ATOM 496 CB ILE A 34 -4.993 -2.531 5.287 1.00 0.00 C ATOM 497 CG1 ILE A 34 -4.844 -1.349 4.327 1.00 0.00 C ATOM 498 CG2 ILE A 34 -4.984 -2.053 6.731 1.00 0.00 C ATOM 499 CD1 ILE A 34 -6.100 -0.517 4.194 1.00 0.00 C ATOM 0 H ILE A 34 -4.675 -3.745 3.130 1.00 0.00 H new ATOM 0 HA ILE A 34 -2.904 -3.058 5.179 1.00 0.00 H new ATOM 0 HB ILE A 34 -5.950 -3.015 5.091 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.030 -0.711 4.672 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -4.560 -1.724 3.344 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -5.786 -1.330 6.880 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -5.134 -2.903 7.397 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -4.026 -1.583 6.953 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -5.921 0.303 3.498 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -6.912 -1.141 3.819 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -6.373 -0.113 5.169 1.00 0.00 H new ATOM 511 N HIS A 35 -3.023 -4.750 6.989 1.00 0.00 N ATOM 512 CA HIS A 35 -3.027 -5.774 8.028 1.00 0.00 C ATOM 513 C HIS A 35 -3.292 -5.158 9.398 1.00 0.00 C ATOM 514 O HIS A 35 -4.115 -5.657 10.165 1.00 0.00 O ATOM 515 CB HIS A 35 -1.693 -6.522 8.041 1.00 0.00 C ATOM 516 CG HIS A 35 -1.601 -7.600 7.006 1.00 0.00 C ATOM 517 ND1 HIS A 35 -0.897 -8.770 7.199 1.00 0.00 N ATOM 518 CD2 HIS A 35 -2.129 -7.681 5.762 1.00 0.00 C ATOM 519 CE1 HIS A 35 -0.996 -9.524 6.118 1.00 0.00 C ATOM 520 NE2 HIS A 35 -1.738 -8.886 5.232 1.00 0.00 N ATOM 0 H HIS A 35 -2.226 -4.115 7.026 1.00 0.00 H new ATOM 0 HA HIS A 35 -3.828 -6.479 7.806 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -0.884 -5.808 7.883 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -1.542 -6.962 9.027 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -2.743 -6.937 5.277 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -0.546 -10.497 5.983 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -1.982 -9.232 4.304 1.00 0.00 H new ATOM 529 N GLU A 36 -2.588 -4.071 9.699 1.00 0.00 N ATOM 530 CA GLU A 36 -2.747 -3.388 10.977 1.00 0.00 C ATOM 531 C GLU A 36 -2.256 -1.946 10.889 1.00 0.00 C ATOM 532 O GLU A 36 -1.362 -1.629 10.103 1.00 0.00 O ATOM 533 CB GLU A 36 -1.984 -4.131 12.076 1.00 0.00 C ATOM 534 CG GLU A 36 -2.315 -5.612 12.152 1.00 0.00 C ATOM 535 CD GLU A 36 -1.552 -6.325 13.251 1.00 0.00 C ATOM 536 OE1 GLU A 36 -0.307 -6.219 13.273 1.00 0.00 O ATOM 537 OE2 GLU A 36 -2.197 -6.989 14.088 1.00 0.00 O ATOM 0 H GLU A 36 -1.902 -3.645 9.075 1.00 0.00 H new ATOM 0 HA GLU A 36 -3.809 -3.378 11.224 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -0.914 -4.015 11.906 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -2.206 -3.668 13.037 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -3.385 -5.733 12.321 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -2.088 -6.081 11.194 1.00 0.00 H new ATOM 544 N LYS A 37 -2.848 -1.075 11.699 1.00 0.00 N ATOM 545 CA LYS A 37 -2.472 0.334 11.714 1.00 0.00 C ATOM 546 C LYS A 37 -2.267 0.827 13.143 1.00 0.00 C ATOM 547 O LYS A 37 -2.786 1.874 13.530 1.00 0.00 O ATOM 548 CB LYS A 37 -3.545 1.177 11.022 1.00 0.00 C ATOM 549 CG LYS A 37 -4.246 0.454 9.884 1.00 0.00 C ATOM 550 CD LYS A 37 -5.277 1.343 9.210 1.00 0.00 C ATOM 551 CE LYS A 37 -5.963 0.626 8.057 1.00 0.00 C ATOM 552 NZ LYS A 37 -7.308 1.197 7.770 1.00 0.00 N ATOM 0 H LYS A 37 -3.590 -1.320 12.354 1.00 0.00 H new ATOM 0 HA LYS A 37 -1.531 0.439 11.173 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -4.287 1.482 11.760 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -3.087 2.087 10.636 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -3.509 0.129 9.150 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -4.732 -0.443 10.267 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -6.023 1.656 9.941 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -4.794 2.248 8.841 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -5.341 0.696 7.165 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -6.061 -0.433 8.295 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -7.742 0.681 6.978 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -7.910 1.108 8.613 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -7.212 2.201 7.518 1.00 0.00 H new ATOM 566 N LYS A 38 -1.506 0.067 13.923 1.00 0.00 N ATOM 567 CA LYS A 38 -1.230 0.427 15.309 1.00 0.00 C ATOM 568 C LYS A 38 -0.786 1.882 15.414 1.00 0.00 C ATOM 569 O LYS A 38 -1.549 2.742 15.855 1.00 0.00 O ATOM 570 CB LYS A 38 -0.151 -0.490 15.890 1.00 0.00 C ATOM 571 CG LYS A 38 -0.688 -1.817 16.396 1.00 0.00 C ATOM 572 CD LYS A 38 -0.990 -2.770 15.250 1.00 0.00 C ATOM 573 CE LYS A 38 -1.191 -4.193 15.747 1.00 0.00 C ATOM 574 NZ LYS A 38 0.092 -4.946 15.806 1.00 0.00 N ATOM 0 H LYS A 38 -1.069 -0.803 13.619 1.00 0.00 H new ATOM 0 HA LYS A 38 -2.150 0.304 15.881 1.00 0.00 H new ATOM 0 HB2 LYS A 38 0.602 -0.680 15.126 1.00 0.00 H new ATOM 0 HB3 LYS A 38 0.350 0.026 16.709 1.00 0.00 H new ATOM 0 HG2 LYS A 38 0.040 -2.273 17.067 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -1.594 -1.646 16.977 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -1.885 -2.437 14.725 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -0.171 -2.747 14.531 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -1.645 -4.171 16.738 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -1.887 -4.713 15.089 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 0.077 -5.595 16.619 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 0.215 -5.492 14.930 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 0.882 -4.278 15.911 1.00 0.00 H new ATOM 588 N GLU A 39 0.450 2.151 15.006 1.00 0.00 N ATOM 589 CA GLU A 39 0.993 3.503 15.055 1.00 0.00 C ATOM 590 C GLU A 39 0.046 4.494 14.386 1.00 0.00 C ATOM 591 O GLU A 39 -0.998 4.111 13.860 1.00 0.00 O ATOM 592 CB GLU A 39 2.364 3.551 14.376 1.00 0.00 C ATOM 593 CG GLU A 39 3.289 4.612 14.947 1.00 0.00 C ATOM 594 CD GLU A 39 4.754 4.287 14.727 1.00 0.00 C ATOM 595 OE1 GLU A 39 5.082 3.719 13.664 1.00 0.00 O ATOM 596 OE2 GLU A 39 5.573 4.602 15.616 1.00 0.00 O ATOM 0 H GLU A 39 1.094 1.451 14.638 1.00 0.00 H new ATOM 0 HA GLU A 39 1.105 3.785 16.102 1.00 0.00 H new ATOM 0 HB2 GLU A 39 2.841 2.576 14.471 1.00 0.00 H new ATOM 0 HB3 GLU A 39 2.226 3.736 13.311 1.00 0.00 H new ATOM 0 HG2 GLU A 39 3.061 5.574 14.487 1.00 0.00 H new ATOM 0 HG3 GLU A 39 3.100 4.717 16.015 1.00 0.00 H new ATOM 603 N GLU A 40 0.420 5.770 14.409 1.00 0.00 N ATOM 604 CA GLU A 40 -0.397 6.816 13.806 1.00 0.00 C ATOM 605 C GLU A 40 0.125 7.182 12.419 1.00 0.00 C ATOM 606 O GLU A 40 1.187 7.789 12.284 1.00 0.00 O ATOM 607 CB GLU A 40 -0.416 8.058 14.700 1.00 0.00 C ATOM 608 CG GLU A 40 -1.514 9.046 14.344 1.00 0.00 C ATOM 609 CD GLU A 40 -1.539 10.248 15.269 1.00 0.00 C ATOM 610 OE1 GLU A 40 -0.455 10.671 15.722 1.00 0.00 O ATOM 611 OE2 GLU A 40 -2.643 10.766 15.538 1.00 0.00 O ATOM 0 H GLU A 40 1.283 6.103 14.839 1.00 0.00 H new ATOM 0 HA GLU A 40 -1.413 6.435 13.704 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -0.541 7.747 15.737 1.00 0.00 H new ATOM 0 HB3 GLU A 40 0.549 8.560 14.631 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -1.374 9.385 13.318 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -2.479 8.541 14.384 1.00 0.00 H new ATOM 618 N GLY A 41 -0.630 6.808 11.391 1.00 0.00 N ATOM 619 CA GLY A 41 -0.228 7.104 10.029 1.00 0.00 C ATOM 620 C GLY A 41 0.537 5.962 9.389 1.00 0.00 C ATOM 621 O GLY A 41 0.388 5.699 8.196 1.00 0.00 O ATOM 0 H GLY A 41 -1.513 6.305 11.477 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -1.113 7.324 9.432 1.00 0.00 H new ATOM 0 HA3 GLY A 41 0.392 8.001 10.023 1.00 0.00 H new ATOM 625 N TRP A 42 1.358 5.285 10.182 1.00 0.00 N ATOM 626 CA TRP A 42 2.151 4.166 9.685 1.00 0.00 C ATOM 627 C TRP A 42 1.314 2.893 9.619 1.00 0.00 C ATOM 628 O TRP A 42 0.993 2.297 10.647 1.00 0.00 O ATOM 629 CB TRP A 42 3.372 3.942 10.579 1.00 0.00 C ATOM 630 CG TRP A 42 4.125 5.203 10.882 1.00 0.00 C ATOM 631 CD1 TRP A 42 3.777 6.168 11.784 1.00 0.00 C ATOM 632 CD2 TRP A 42 5.351 5.634 10.282 1.00 0.00 C ATOM 633 NE1 TRP A 42 4.714 7.173 11.780 1.00 0.00 N ATOM 634 CE2 TRP A 42 5.690 6.869 10.869 1.00 0.00 C ATOM 635 CE3 TRP A 42 6.197 5.096 9.309 1.00 0.00 C ATOM 636 CZ2 TRP A 42 6.837 7.573 10.511 1.00 0.00 C ATOM 637 CZ3 TRP A 42 7.335 5.796 8.955 1.00 0.00 C ATOM 638 CH2 TRP A 42 7.647 7.023 9.555 1.00 0.00 C ATOM 0 H TRP A 42 1.493 5.491 11.172 1.00 0.00 H new ATOM 0 HA TRP A 42 2.487 4.411 8.677 1.00 0.00 H new ATOM 0 HB2 TRP A 42 3.049 3.486 11.515 1.00 0.00 H new ATOM 0 HB3 TRP A 42 4.044 3.234 10.094 1.00 0.00 H new ATOM 0 HD1 TRP A 42 2.896 6.145 12.408 1.00 0.00 H new ATOM 0 HE1 TRP A 42 4.687 8.010 12.362 1.00 0.00 H new ATOM 0 HE3 TRP A 42 5.966 4.150 8.842 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 7.079 8.520 10.972 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 7.995 5.390 8.203 1.00 0.00 H new ATOM 0 HH2 TRP A 42 8.544 7.545 9.257 1.00 0.00 H new ATOM 649 N TRP A 43 0.966 2.482 8.405 1.00 0.00 N ATOM 650 CA TRP A 43 0.166 1.279 8.206 1.00 0.00 C ATOM 651 C TRP A 43 1.058 0.064 7.974 1.00 0.00 C ATOM 652 O TRP A 43 2.193 0.195 7.514 1.00 0.00 O ATOM 653 CB TRP A 43 -0.784 1.463 7.021 1.00 0.00 C ATOM 654 CG TRP A 43 -1.894 2.432 7.295 1.00 0.00 C ATOM 655 CD1 TRP A 43 -2.023 3.243 8.386 1.00 0.00 C ATOM 656 CD2 TRP A 43 -3.032 2.689 6.465 1.00 0.00 C ATOM 657 NE1 TRP A 43 -3.173 3.989 8.284 1.00 0.00 N ATOM 658 CE2 TRP A 43 -3.809 3.668 7.114 1.00 0.00 C ATOM 659 CE3 TRP A 43 -3.469 2.188 5.235 1.00 0.00 C ATOM 660 CZ2 TRP A 43 -4.997 4.153 6.574 1.00 0.00 C ATOM 661 CZ3 TRP A 43 -4.648 2.671 4.701 1.00 0.00 C ATOM 662 CH2 TRP A 43 -5.401 3.646 5.369 1.00 0.00 C ATOM 0 H TRP A 43 1.225 2.964 7.544 1.00 0.00 H new ATOM 0 HA TRP A 43 -0.420 1.109 9.109 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -0.215 1.808 6.158 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -1.212 0.497 6.754 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -1.324 3.291 9.208 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -3.500 4.671 8.968 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -2.895 1.437 4.712 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -5.579 4.903 7.088 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -4.996 2.290 3.752 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -6.318 4.004 4.924 1.00 0.00 H new ATOM 673 N PHE A 44 0.539 -1.116 8.295 1.00 0.00 N ATOM 674 CA PHE A 44 1.290 -2.354 8.122 1.00 0.00 C ATOM 675 C PHE A 44 0.543 -3.319 7.206 1.00 0.00 C ATOM 676 O PHE A 44 -0.617 -3.648 7.446 1.00 0.00 O ATOM 677 CB PHE A 44 1.545 -3.015 9.478 1.00 0.00 C ATOM 678 CG PHE A 44 2.349 -4.280 9.387 1.00 0.00 C ATOM 679 CD1 PHE A 44 3.696 -4.238 9.065 1.00 0.00 C ATOM 680 CD2 PHE A 44 1.758 -5.511 9.622 1.00 0.00 C ATOM 681 CE1 PHE A 44 4.440 -5.401 8.981 1.00 0.00 C ATOM 682 CE2 PHE A 44 2.496 -6.676 9.540 1.00 0.00 C ATOM 683 CZ PHE A 44 3.838 -6.621 9.217 1.00 0.00 C ATOM 0 H PHE A 44 -0.399 -1.241 8.676 1.00 0.00 H new ATOM 0 HA PHE A 44 2.246 -2.108 7.660 1.00 0.00 H new ATOM 0 HB2 PHE A 44 2.066 -2.309 10.125 1.00 0.00 H new ATOM 0 HB3 PHE A 44 0.588 -3.235 9.951 1.00 0.00 H new ATOM 0 HD1 PHE A 44 4.171 -3.286 8.877 1.00 0.00 H new ATOM 0 HD2 PHE A 44 0.709 -5.560 9.872 1.00 0.00 H new ATOM 0 HE1 PHE A 44 5.490 -5.355 8.731 1.00 0.00 H new ATOM 0 HE2 PHE A 44 2.024 -7.629 9.728 1.00 0.00 H new ATOM 0 HZ PHE A 44 4.416 -7.531 9.149 1.00 0.00 H new ATOM 693 N GLY A 45 1.219 -3.769 6.153 1.00 0.00 N ATOM 694 CA GLY A 45 0.605 -4.691 5.215 1.00 0.00 C ATOM 695 C GLY A 45 1.547 -5.097 4.099 1.00 0.00 C ATOM 696 O GLY A 45 2.644 -4.552 3.975 1.00 0.00 O ATOM 0 H GLY A 45 2.181 -3.511 5.933 1.00 0.00 H new ATOM 0 HA2 GLY A 45 0.275 -5.582 5.749 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -0.284 -4.229 4.786 1.00 0.00 H new ATOM 700 N SER A 46 1.119 -6.057 3.286 1.00 0.00 N ATOM 701 CA SER A 46 1.935 -6.540 2.178 1.00 0.00 C ATOM 702 C SER A 46 1.507 -5.891 0.865 1.00 0.00 C ATOM 703 O SER A 46 0.324 -5.881 0.521 1.00 0.00 O ATOM 704 CB SER A 46 1.831 -8.062 2.065 1.00 0.00 C ATOM 705 OG SER A 46 2.783 -8.572 1.147 1.00 0.00 O ATOM 0 H SER A 46 0.212 -6.516 3.373 1.00 0.00 H new ATOM 0 HA SER A 46 2.971 -6.268 2.377 1.00 0.00 H new ATOM 0 HB2 SER A 46 1.987 -8.514 3.044 1.00 0.00 H new ATOM 0 HB3 SER A 46 0.827 -8.338 1.743 1.00 0.00 H new ATOM 0 HG SER A 46 2.697 -9.547 1.094 1.00 0.00 H new ATOM 711 N LEU A 47 2.477 -5.349 0.136 1.00 0.00 N ATOM 712 CA LEU A 47 2.202 -4.697 -1.139 1.00 0.00 C ATOM 713 C LEU A 47 2.098 -5.722 -2.264 1.00 0.00 C ATOM 714 O LEU A 47 1.004 -6.038 -2.730 1.00 0.00 O ATOM 715 CB LEU A 47 3.298 -3.680 -1.461 1.00 0.00 C ATOM 716 CG LEU A 47 3.422 -3.268 -2.928 1.00 0.00 C ATOM 717 CD1 LEU A 47 2.054 -2.945 -3.510 1.00 0.00 C ATOM 718 CD2 LEU A 47 4.359 -2.078 -3.071 1.00 0.00 C ATOM 0 H LEU A 47 3.460 -5.348 0.406 1.00 0.00 H new ATOM 0 HA LEU A 47 1.247 -4.179 -1.055 1.00 0.00 H new ATOM 0 HB2 LEU A 47 3.120 -2.784 -0.867 1.00 0.00 H new ATOM 0 HB3 LEU A 47 4.254 -4.092 -1.138 1.00 0.00 H new ATOM 0 HG LEU A 47 3.843 -4.105 -3.486 1.00 0.00 H new ATOM 0 HD11 LEU A 47 2.163 -2.654 -4.555 1.00 0.00 H new ATOM 0 HD12 LEU A 47 1.413 -3.824 -3.443 1.00 0.00 H new ATOM 0 HD13 LEU A 47 1.605 -2.125 -2.950 1.00 0.00 H new ATOM 0 HD21 LEU A 47 4.435 -1.799 -4.122 1.00 0.00 H new ATOM 0 HD22 LEU A 47 3.968 -1.236 -2.499 1.00 0.00 H new ATOM 0 HD23 LEU A 47 5.346 -2.345 -2.694 1.00 0.00 H new ATOM 730 N ASN A 48 3.244 -6.241 -2.693 1.00 0.00 N ATOM 731 CA ASN A 48 3.282 -7.232 -3.762 1.00 0.00 C ATOM 732 C ASN A 48 3.869 -8.549 -3.262 1.00 0.00 C ATOM 733 O ASN A 48 4.446 -9.315 -4.032 1.00 0.00 O ATOM 734 CB ASN A 48 4.104 -6.710 -4.941 1.00 0.00 C ATOM 735 CG ASN A 48 3.256 -5.959 -5.950 1.00 0.00 C ATOM 736 OD1 ASN A 48 2.451 -6.554 -6.666 1.00 0.00 O ATOM 737 ND2 ASN A 48 3.434 -4.644 -6.010 1.00 0.00 N ATOM 0 H ASN A 48 4.159 -5.992 -2.317 1.00 0.00 H new ATOM 0 HA ASN A 48 2.259 -7.412 -4.093 1.00 0.00 H new ATOM 0 HB2 ASN A 48 4.890 -6.052 -4.570 1.00 0.00 H new ATOM 0 HB3 ASN A 48 4.597 -7.547 -5.436 1.00 0.00 H new ATOM 0 HD21 ASN A 48 2.892 -4.086 -6.669 1.00 0.00 H new ATOM 0 HD22 ASN A 48 4.113 -4.193 -5.397 1.00 0.00 H new ATOM 744 N GLY A 49 3.716 -8.805 -1.966 1.00 0.00 N ATOM 745 CA GLY A 49 4.236 -10.029 -1.385 1.00 0.00 C ATOM 746 C GLY A 49 5.198 -9.766 -0.244 1.00 0.00 C ATOM 747 O GLY A 49 5.774 -10.697 0.319 1.00 0.00 O ATOM 0 H GLY A 49 3.241 -8.187 -1.308 1.00 0.00 H new ATOM 0 HA2 GLY A 49 3.407 -10.637 -1.024 1.00 0.00 H new ATOM 0 HA3 GLY A 49 4.743 -10.607 -2.157 1.00 0.00 H new ATOM 751 N LYS A 50 5.376 -8.495 0.098 1.00 0.00 N ATOM 752 CA LYS A 50 6.276 -8.111 1.179 1.00 0.00 C ATOM 753 C LYS A 50 5.584 -7.160 2.151 1.00 0.00 C ATOM 754 O LYS A 50 5.071 -6.114 1.753 1.00 0.00 O ATOM 755 CB LYS A 50 7.535 -7.450 0.612 1.00 0.00 C ATOM 756 CG LYS A 50 8.471 -8.423 -0.085 1.00 0.00 C ATOM 757 CD LYS A 50 9.914 -7.955 -0.014 1.00 0.00 C ATOM 758 CE LYS A 50 10.027 -6.457 -0.249 1.00 0.00 C ATOM 759 NZ LYS A 50 11.398 -6.064 -0.676 1.00 0.00 N ATOM 0 H LYS A 50 4.908 -7.712 -0.358 1.00 0.00 H new ATOM 0 HA LYS A 50 6.559 -9.014 1.720 1.00 0.00 H new ATOM 0 HB2 LYS A 50 7.241 -6.673 -0.094 1.00 0.00 H new ATOM 0 HB3 LYS A 50 8.073 -6.958 1.422 1.00 0.00 H new ATOM 0 HG2 LYS A 50 8.383 -9.407 0.376 1.00 0.00 H new ATOM 0 HG3 LYS A 50 8.174 -8.532 -1.128 1.00 0.00 H new ATOM 0 HD2 LYS A 50 10.330 -8.203 0.962 1.00 0.00 H new ATOM 0 HD3 LYS A 50 10.507 -8.487 -0.758 1.00 0.00 H new ATOM 0 HE2 LYS A 50 9.309 -6.154 -1.011 1.00 0.00 H new ATOM 0 HE3 LYS A 50 9.765 -5.925 0.666 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 11.433 -5.035 -0.826 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 12.081 -6.330 0.062 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 11.639 -6.552 -1.563 1.00 0.00 H new ATOM 773 N LYS A 51 5.575 -7.530 3.427 1.00 0.00 N ATOM 774 CA LYS A 51 4.949 -6.709 4.457 1.00 0.00 C ATOM 775 C LYS A 51 5.930 -5.675 4.999 1.00 0.00 C ATOM 776 O LYS A 51 7.142 -5.890 4.991 1.00 0.00 O ATOM 777 CB LYS A 51 4.438 -7.590 5.599 1.00 0.00 C ATOM 778 CG LYS A 51 3.000 -8.047 5.418 1.00 0.00 C ATOM 779 CD LYS A 51 2.384 -8.481 6.737 1.00 0.00 C ATOM 780 CE LYS A 51 2.705 -9.935 7.051 1.00 0.00 C ATOM 781 NZ LYS A 51 1.670 -10.860 6.512 1.00 0.00 N ATOM 0 H LYS A 51 5.994 -8.393 3.773 1.00 0.00 H new ATOM 0 HA LYS A 51 4.107 -6.184 4.006 1.00 0.00 H new ATOM 0 HB2 LYS A 51 5.081 -8.466 5.686 1.00 0.00 H new ATOM 0 HB3 LYS A 51 4.520 -7.040 6.536 1.00 0.00 H new ATOM 0 HG2 LYS A 51 2.411 -7.236 4.989 1.00 0.00 H new ATOM 0 HG3 LYS A 51 2.967 -8.875 4.710 1.00 0.00 H new ATOM 0 HD2 LYS A 51 2.755 -7.844 7.540 1.00 0.00 H new ATOM 0 HD3 LYS A 51 1.303 -8.346 6.697 1.00 0.00 H new ATOM 0 HE2 LYS A 51 3.677 -10.192 6.629 1.00 0.00 H new ATOM 0 HE3 LYS A 51 2.782 -10.065 8.130 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 2.086 -11.803 6.374 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 0.879 -10.925 7.184 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 1.322 -10.498 5.601 1.00 0.00 H new ATOM 795 N GLY A 52 5.398 -4.551 5.471 1.00 0.00 N ATOM 796 CA GLY A 52 6.242 -3.501 6.012 1.00 0.00 C ATOM 797 C GLY A 52 5.448 -2.281 6.436 1.00 0.00 C ATOM 798 O GLY A 52 4.336 -2.057 5.957 1.00 0.00 O ATOM 0 H GLY A 52 4.398 -4.349 5.488 1.00 0.00 H new ATOM 0 HA2 GLY A 52 6.794 -3.888 6.869 1.00 0.00 H new ATOM 0 HA3 GLY A 52 6.979 -3.209 5.264 1.00 0.00 H new ATOM 802 N HIS A 53 6.019 -1.491 7.340 1.00 0.00 N ATOM 803 CA HIS A 53 5.357 -0.288 7.831 1.00 0.00 C ATOM 804 C HIS A 53 5.472 0.847 6.817 1.00 0.00 C ATOM 805 O HIS A 53 6.516 1.491 6.706 1.00 0.00 O ATOM 806 CB HIS A 53 5.961 0.144 9.167 1.00 0.00 C ATOM 807 CG HIS A 53 5.835 -0.891 10.243 1.00 0.00 C ATOM 808 ND1 HIS A 53 6.818 -1.819 10.513 1.00 0.00 N ATOM 809 CD2 HIS A 53 4.834 -1.140 11.119 1.00 0.00 C ATOM 810 CE1 HIS A 53 6.427 -2.595 11.508 1.00 0.00 C ATOM 811 NE2 HIS A 53 5.226 -2.203 11.894 1.00 0.00 N ATOM 0 H HIS A 53 6.938 -1.662 7.747 1.00 0.00 H new ATOM 0 HA HIS A 53 4.301 -0.518 7.976 1.00 0.00 H new ATOM 0 HB2 HIS A 53 7.015 0.378 9.021 1.00 0.00 H new ATOM 0 HB3 HIS A 53 5.473 1.061 9.497 1.00 0.00 H new ATOM 0 HD1 HIS A 53 7.708 -1.895 10.021 1.00 0.00 H new ATOM 0 HD2 HIS A 53 3.900 -0.602 11.194 1.00 0.00 H new ATOM 0 HE1 HIS A 53 6.993 -3.411 11.933 1.00 0.00 H new ATOM 820 N PHE A 54 4.393 1.087 6.079 1.00 0.00 N ATOM 821 CA PHE A 54 4.373 2.143 5.074 1.00 0.00 C ATOM 822 C PHE A 54 3.535 3.327 5.545 1.00 0.00 C ATOM 823 O PHE A 54 2.622 3.189 6.359 1.00 0.00 O ATOM 824 CB PHE A 54 3.820 1.607 3.752 1.00 0.00 C ATOM 825 CG PHE A 54 2.524 0.864 3.901 1.00 0.00 C ATOM 826 CD1 PHE A 54 1.318 1.545 3.918 1.00 0.00 C ATOM 827 CD2 PHE A 54 2.511 -0.516 4.025 1.00 0.00 C ATOM 828 CE1 PHE A 54 0.122 0.864 4.055 1.00 0.00 C ATOM 829 CE2 PHE A 54 1.319 -1.203 4.162 1.00 0.00 C ATOM 830 CZ PHE A 54 0.124 -0.511 4.179 1.00 0.00 C ATOM 0 H PHE A 54 3.521 0.564 6.158 1.00 0.00 H new ATOM 0 HA PHE A 54 5.397 2.483 4.921 1.00 0.00 H new ATOM 0 HB2 PHE A 54 3.675 2.440 3.064 1.00 0.00 H new ATOM 0 HB3 PHE A 54 4.559 0.945 3.300 1.00 0.00 H new ATOM 0 HD1 PHE A 54 1.311 2.621 3.823 1.00 0.00 H new ATOM 0 HD2 PHE A 54 3.443 -1.061 4.015 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -0.812 1.407 4.065 1.00 0.00 H new ATOM 0 HE2 PHE A 54 1.322 -2.279 4.256 1.00 0.00 H new ATOM 0 HZ PHE A 54 -0.808 -1.045 4.289 1.00 0.00 H new ATOM 840 N PRO A 55 3.853 4.521 5.023 1.00 0.00 N ATOM 841 CA PRO A 55 3.142 5.754 5.375 1.00 0.00 C ATOM 842 C PRO A 55 1.721 5.781 4.824 1.00 0.00 C ATOM 843 O PRO A 55 1.498 5.518 3.643 1.00 0.00 O ATOM 844 CB PRO A 55 3.989 6.850 4.725 1.00 0.00 C ATOM 845 CG PRO A 55 4.683 6.172 3.594 1.00 0.00 C ATOM 846 CD PRO A 55 4.930 4.760 4.048 1.00 0.00 C ATOM 0 HA PRO A 55 3.030 5.866 6.453 1.00 0.00 H new ATOM 0 HB2 PRO A 55 3.368 7.673 4.372 1.00 0.00 H new ATOM 0 HB3 PRO A 55 4.703 7.270 5.433 1.00 0.00 H new ATOM 0 HG2 PRO A 55 4.071 6.191 2.693 1.00 0.00 H new ATOM 0 HG3 PRO A 55 5.620 6.674 3.353 1.00 0.00 H new ATOM 0 HD2 PRO A 55 4.883 4.057 3.217 1.00 0.00 H new ATOM 0 HD3 PRO A 55 5.915 4.651 4.502 1.00 0.00 H new ATOM 854 N ALA A 56 0.762 6.102 5.687 1.00 0.00 N ATOM 855 CA ALA A 56 -0.637 6.166 5.286 1.00 0.00 C ATOM 856 C ALA A 56 -0.873 7.300 4.294 1.00 0.00 C ATOM 857 O ALA A 56 -1.367 7.079 3.189 1.00 0.00 O ATOM 858 CB ALA A 56 -1.530 6.336 6.507 1.00 0.00 C ATOM 0 H ALA A 56 0.930 6.322 6.669 1.00 0.00 H new ATOM 0 HA ALA A 56 -0.890 5.228 4.792 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -2.572 6.382 6.192 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -1.392 5.490 7.180 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -1.266 7.258 7.025 1.00 0.00 H new ATOM 864 N ALA A 57 -0.516 8.516 4.697 1.00 0.00 N ATOM 865 CA ALA A 57 -0.687 9.684 3.843 1.00 0.00 C ATOM 866 C ALA A 57 -0.333 9.363 2.395 1.00 0.00 C ATOM 867 O ALA A 57 -0.824 10.007 1.468 1.00 0.00 O ATOM 868 CB ALA A 57 0.163 10.839 4.352 1.00 0.00 C ATOM 0 H ALA A 57 -0.107 8.717 5.609 1.00 0.00 H new ATOM 0 HA ALA A 57 -1.736 9.977 3.876 1.00 0.00 H new ATOM 0 HB1 ALA A 57 0.025 11.705 3.704 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -0.140 11.094 5.368 1.00 0.00 H new ATOM 0 HB3 ALA A 57 1.213 10.547 4.349 1.00 0.00 H new ATOM 874 N TYR A 58 0.522 8.363 2.208 1.00 0.00 N ATOM 875 CA TYR A 58 0.944 7.958 0.872 1.00 0.00 C ATOM 876 C TYR A 58 -0.126 7.104 0.198 1.00 0.00 C ATOM 877 O TYR A 58 -0.389 7.245 -0.996 1.00 0.00 O ATOM 878 CB TYR A 58 2.260 7.183 0.943 1.00 0.00 C ATOM 879 CG TYR A 58 3.480 8.070 1.050 1.00 0.00 C ATOM 880 CD1 TYR A 58 3.611 8.983 2.089 1.00 0.00 C ATOM 881 CD2 TYR A 58 4.501 7.997 0.110 1.00 0.00 C ATOM 882 CE1 TYR A 58 4.723 9.796 2.190 1.00 0.00 C ATOM 883 CE2 TYR A 58 5.618 8.805 0.204 1.00 0.00 C ATOM 884 CZ TYR A 58 5.724 9.703 1.245 1.00 0.00 C ATOM 885 OH TYR A 58 6.834 10.511 1.341 1.00 0.00 O ATOM 0 H TYR A 58 0.936 7.818 2.964 1.00 0.00 H new ATOM 0 HA TYR A 58 1.092 8.859 0.277 1.00 0.00 H new ATOM 0 HB2 TYR A 58 2.232 6.513 1.802 1.00 0.00 H new ATOM 0 HB3 TYR A 58 2.352 6.558 0.055 1.00 0.00 H new ATOM 0 HD1 TYR A 58 2.830 9.058 2.831 1.00 0.00 H new ATOM 0 HD2 TYR A 58 4.420 7.297 -0.708 1.00 0.00 H new ATOM 0 HE1 TYR A 58 4.808 10.501 3.004 1.00 0.00 H new ATOM 0 HE2 TYR A 58 6.404 8.734 -0.534 1.00 0.00 H new ATOM 0 HH TYR A 58 7.443 10.319 0.598 1.00 0.00 H new ATOM 895 N VAL A 59 -0.742 6.218 0.974 1.00 0.00 N ATOM 896 CA VAL A 59 -1.785 5.341 0.454 1.00 0.00 C ATOM 897 C VAL A 59 -3.168 5.820 0.882 1.00 0.00 C ATOM 898 O VAL A 59 -3.322 6.447 1.929 1.00 0.00 O ATOM 899 CB VAL A 59 -1.586 3.890 0.930 1.00 0.00 C ATOM 900 CG1 VAL A 59 -0.189 3.400 0.582 1.00 0.00 C ATOM 901 CG2 VAL A 59 -1.842 3.780 2.426 1.00 0.00 C ATOM 0 H VAL A 59 -0.537 6.088 1.965 1.00 0.00 H new ATOM 0 HA VAL A 59 -1.713 5.372 -0.633 1.00 0.00 H new ATOM 0 HB VAL A 59 -2.306 3.255 0.414 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -0.067 2.373 0.926 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -0.048 3.440 -0.498 1.00 0.00 H new ATOM 0 HG13 VAL A 59 0.551 4.036 1.068 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -1.697 2.748 2.745 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -1.148 4.427 2.962 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -2.865 4.087 2.644 1.00 0.00 H new ATOM 911 N GLU A 60 -4.171 5.519 0.063 1.00 0.00 N ATOM 912 CA GLU A 60 -5.542 5.919 0.357 1.00 0.00 C ATOM 913 C GLU A 60 -6.456 4.701 0.450 1.00 0.00 C ATOM 914 O GLU A 60 -6.560 3.916 -0.492 1.00 0.00 O ATOM 915 CB GLU A 60 -6.059 6.877 -0.719 1.00 0.00 C ATOM 916 CG GLU A 60 -7.565 7.073 -0.686 1.00 0.00 C ATOM 917 CD GLU A 60 -8.008 8.312 -1.440 1.00 0.00 C ATOM 918 OE1 GLU A 60 -8.203 8.221 -2.670 1.00 0.00 O ATOM 919 OE2 GLU A 60 -8.161 9.373 -0.799 1.00 0.00 O ATOM 0 H GLU A 60 -4.060 5.000 -0.808 1.00 0.00 H new ATOM 0 HA GLU A 60 -5.546 6.429 1.320 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -5.572 7.845 -0.596 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -5.772 6.498 -1.700 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -8.051 6.197 -1.116 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -7.896 7.145 0.350 1.00 0.00 H new ATOM 926 N GLU A 61 -7.116 4.550 1.594 1.00 0.00 N ATOM 927 CA GLU A 61 -8.020 3.427 1.812 1.00 0.00 C ATOM 928 C GLU A 61 -9.085 3.366 0.720 1.00 0.00 C ATOM 929 O GLU A 61 -9.649 4.390 0.330 1.00 0.00 O ATOM 930 CB GLU A 61 -8.687 3.538 3.184 1.00 0.00 C ATOM 931 CG GLU A 61 -9.052 2.195 3.794 1.00 0.00 C ATOM 932 CD GLU A 61 -9.974 2.329 4.991 1.00 0.00 C ATOM 933 OE1 GLU A 61 -10.732 3.319 5.048 1.00 0.00 O ATOM 934 OE2 GLU A 61 -9.936 1.443 5.870 1.00 0.00 O ATOM 0 H GLU A 61 -7.042 5.191 2.384 1.00 0.00 H new ATOM 0 HA GLU A 61 -7.433 2.509 1.775 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -8.017 4.066 3.863 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -9.589 4.143 3.092 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -9.533 1.575 3.037 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -8.141 1.679 4.098 1.00 0.00 H new ATOM 941 N LEU A 62 -9.355 2.161 0.232 1.00 0.00 N ATOM 942 CA LEU A 62 -10.352 1.966 -0.815 1.00 0.00 C ATOM 943 C LEU A 62 -11.417 0.967 -0.374 1.00 0.00 C ATOM 944 O LEU A 62 -11.161 0.059 0.417 1.00 0.00 O ATOM 945 CB LEU A 62 -9.682 1.479 -2.101 1.00 0.00 C ATOM 946 CG LEU A 62 -8.602 2.393 -2.682 1.00 0.00 C ATOM 947 CD1 LEU A 62 -7.817 1.670 -3.766 1.00 0.00 C ATOM 948 CD2 LEU A 62 -9.222 3.669 -3.232 1.00 0.00 C ATOM 0 H LEU A 62 -8.898 1.304 0.544 1.00 0.00 H new ATOM 0 HA LEU A 62 -10.835 2.925 -1.005 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -9.238 0.502 -1.909 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -10.454 1.335 -2.857 1.00 0.00 H new ATOM 0 HG LEU A 62 -7.913 2.663 -1.882 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -7.053 2.336 -4.168 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -7.341 0.786 -3.342 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -8.494 1.370 -4.566 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -8.439 4.307 -3.641 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -9.934 3.418 -4.019 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -9.739 4.197 -2.431 1.00 0.00 H new ATOM 960 N PRO A 63 -12.640 1.134 -0.899 1.00 0.00 N ATOM 961 CA PRO A 63 -13.767 0.255 -0.575 1.00 0.00 C ATOM 962 C PRO A 63 -13.600 -1.143 -1.163 1.00 0.00 C ATOM 963 O PRO A 63 -12.726 -1.374 -1.999 1.00 0.00 O ATOM 964 CB PRO A 63 -14.964 0.963 -1.214 1.00 0.00 C ATOM 965 CG PRO A 63 -14.380 1.772 -2.320 1.00 0.00 C ATOM 966 CD PRO A 63 -13.016 2.195 -1.849 1.00 0.00 C ATOM 0 HA PRO A 63 -13.868 0.102 0.499 1.00 0.00 H new ATOM 0 HB2 PRO A 63 -15.693 0.246 -1.591 1.00 0.00 H new ATOM 0 HB3 PRO A 63 -15.482 1.595 -0.492 1.00 0.00 H new ATOM 0 HG2 PRO A 63 -14.312 1.187 -3.237 1.00 0.00 H new ATOM 0 HG3 PRO A 63 -15.003 2.639 -2.540 1.00 0.00 H new ATOM 0 HD2 PRO A 63 -12.309 2.264 -2.676 1.00 0.00 H new ATOM 0 HD3 PRO A 63 -13.042 3.173 -1.369 1.00 0.00 H new