USER MOD reduce.3.24.130724 H: found=0, std=0, add=450, rem=0, adj=9 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= -6.01! K(o=-9.7!,f=-1) USER MOD Set 1.2: A 51 LYS NZ :NH3+ -174:sc= -3.7! (180deg=-0.0355) USER MOD Set 2.1: A 17 GLN : amide:sc= -0.0567 K(o=-1.1,f=-3.1!) USER MOD Set 2.2: A 25 ASN : amide:sc= -1.07 X(o=-1.1,f=-1.6) USER MOD Single : A 10 CYS SG : rot -22:sc= -1.38 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= 0.217 USER MOD Single : A 20 GLN : amide:sc=-0.00951 K(o=-0.0095,f=-1.1) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0605) USER MOD Single : A 38 LYS NZ :NH3+ -154:sc= -0.19 (180deg=-0.766) USER MOD Single : A 46 SER OG : rot 180:sc= -0.657 USER MOD Single : A 48 ASN : amide:sc= -0.525 K(o=-0.53,f=0) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 HIS : no HE2:sc= 0.415 K(o=0.41,f=-1.3) USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -9.001 -8.009 5.966 1.00 0.00 N ATOM 60 CA GLY A 7 -8.053 -6.913 5.882 1.00 0.00 C ATOM 61 C GLY A 7 -8.508 -5.825 4.930 1.00 0.00 C ATOM 62 O GLY A 7 -9.142 -6.106 3.913 1.00 0.00 O ATOM 0 HA2 GLY A 7 -7.907 -6.486 6.874 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.087 -7.297 5.555 1.00 0.00 H new ATOM 66 N ARG A 8 -8.186 -4.579 5.261 1.00 0.00 N ATOM 67 CA ARG A 8 -8.569 -3.444 4.430 1.00 0.00 C ATOM 68 C ARG A 8 -7.601 -3.275 3.262 1.00 0.00 C ATOM 69 O ARG A 8 -6.485 -3.795 3.287 1.00 0.00 O ATOM 70 CB ARG A 8 -8.607 -2.163 5.264 1.00 0.00 C ATOM 71 CG ARG A 8 -9.764 -2.112 6.249 1.00 0.00 C ATOM 72 CD ARG A 8 -11.074 -1.778 5.553 1.00 0.00 C ATOM 73 NE ARG A 8 -12.230 -2.268 6.300 1.00 0.00 N ATOM 74 CZ ARG A 8 -12.470 -3.555 6.521 1.00 0.00 C ATOM 75 NH1 ARG A 8 -11.639 -4.478 6.057 1.00 0.00 N ATOM 76 NH2 ARG A 8 -13.544 -3.922 7.210 1.00 0.00 N ATOM 0 H ARG A 8 -7.661 -4.330 6.099 1.00 0.00 H new ATOM 0 HA ARG A 8 -9.564 -3.638 4.030 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -7.670 -2.068 5.812 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -8.673 -1.305 4.595 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -9.855 -3.073 6.756 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -9.558 -1.366 7.016 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -11.154 -0.698 5.429 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -11.076 -2.215 4.554 1.00 0.00 H new ATOM 0 HE ARG A 8 -12.889 -1.584 6.672 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -10.812 -4.200 5.528 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -11.827 -5.466 6.229 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -14.185 -3.215 7.570 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -13.728 -4.911 7.379 1.00 0.00 H new ATOM 90 N LEU A 9 -8.036 -2.545 2.241 1.00 0.00 N ATOM 91 CA LEU A 9 -7.209 -2.307 1.064 1.00 0.00 C ATOM 92 C LEU A 9 -6.968 -0.814 0.859 1.00 0.00 C ATOM 93 O LEU A 9 -7.664 0.021 1.438 1.00 0.00 O ATOM 94 CB LEU A 9 -7.872 -2.902 -0.179 1.00 0.00 C ATOM 95 CG LEU A 9 -7.814 -4.425 -0.306 1.00 0.00 C ATOM 96 CD1 LEU A 9 -6.394 -4.882 -0.604 1.00 0.00 C ATOM 97 CD2 LEU A 9 -8.334 -5.087 0.961 1.00 0.00 C ATOM 0 H LEU A 9 -8.957 -2.108 2.205 1.00 0.00 H new ATOM 0 HA LEU A 9 -6.247 -2.793 1.224 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -8.918 -2.596 -0.190 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -7.403 -2.466 -1.061 1.00 0.00 H new ATOM 0 HG LEU A 9 -8.453 -4.725 -1.137 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -6.372 -5.968 -0.691 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -6.057 -4.436 -1.540 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.734 -4.569 0.205 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -8.285 -6.170 0.852 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -7.722 -4.780 1.809 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -9.368 -4.786 1.131 1.00 0.00 H new ATOM 109 N CYS A 10 -5.981 -0.487 0.033 1.00 0.00 N ATOM 110 CA CYS A 10 -5.650 0.905 -0.249 1.00 0.00 C ATOM 111 C CYS A 10 -4.774 1.015 -1.493 1.00 0.00 C ATOM 112 O CYS A 10 -4.180 0.031 -1.936 1.00 0.00 O ATOM 113 CB CYS A 10 -4.936 1.534 0.949 1.00 0.00 C ATOM 114 SG CYS A 10 -3.530 0.574 1.557 1.00 0.00 S ATOM 0 H CYS A 10 -5.396 -1.167 -0.453 1.00 0.00 H new ATOM 0 HA CYS A 10 -6.580 1.443 -0.433 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -4.590 2.529 0.670 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -5.653 1.662 1.760 1.00 0.00 H new ATOM 0 HG CYS A 10 -3.657 -0.665 1.184 1.00 0.00 H new ATOM 120 N LYS A 11 -4.700 2.217 -2.054 1.00 0.00 N ATOM 121 CA LYS A 11 -3.897 2.456 -3.247 1.00 0.00 C ATOM 122 C LYS A 11 -2.824 3.506 -2.980 1.00 0.00 C ATOM 123 O LYS A 11 -3.111 4.582 -2.456 1.00 0.00 O ATOM 124 CB LYS A 11 -4.790 2.909 -4.405 1.00 0.00 C ATOM 125 CG LYS A 11 -4.042 3.656 -5.495 1.00 0.00 C ATOM 126 CD LYS A 11 -4.775 3.588 -6.823 1.00 0.00 C ATOM 127 CE LYS A 11 -6.117 4.302 -6.757 1.00 0.00 C ATOM 128 NZ LYS A 11 -6.516 4.857 -8.080 1.00 0.00 N ATOM 0 H LYS A 11 -5.187 3.041 -1.701 1.00 0.00 H new ATOM 0 HA LYS A 11 -3.406 1.521 -3.517 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.275 2.036 -4.842 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.580 3.550 -4.014 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -3.915 4.698 -5.202 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.044 3.233 -5.608 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.160 4.038 -7.602 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.930 2.546 -7.101 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.881 3.607 -6.409 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.064 5.109 -6.026 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -7.435 5.335 -7.993 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.800 5.539 -8.401 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.592 4.084 -8.772 1.00 0.00 H new ATOM 142 N ALA A 12 -1.586 3.186 -3.343 1.00 0.00 N ATOM 143 CA ALA A 12 -0.470 4.103 -3.145 1.00 0.00 C ATOM 144 C ALA A 12 -0.543 5.274 -4.119 1.00 0.00 C ATOM 145 O ALA A 12 -0.203 5.138 -5.295 1.00 0.00 O ATOM 146 CB ALA A 12 0.852 3.366 -3.299 1.00 0.00 C ATOM 0 H ALA A 12 -1.331 2.298 -3.776 1.00 0.00 H new ATOM 0 HA ALA A 12 -0.534 4.502 -2.133 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.677 4.063 -3.149 1.00 0.00 H new ATOM 0 HB2 ALA A 12 0.912 2.568 -2.559 1.00 0.00 H new ATOM 0 HB3 ALA A 12 0.916 2.939 -4.300 1.00 0.00 H new ATOM 152 N LEU A 13 -0.988 6.423 -3.623 1.00 0.00 N ATOM 153 CA LEU A 13 -1.105 7.619 -4.450 1.00 0.00 C ATOM 154 C LEU A 13 0.270 8.136 -4.859 1.00 0.00 C ATOM 155 O LEU A 13 0.470 8.567 -5.995 1.00 0.00 O ATOM 156 CB LEU A 13 -1.870 8.710 -3.698 1.00 0.00 C ATOM 157 CG LEU A 13 -3.204 8.290 -3.080 1.00 0.00 C ATOM 158 CD1 LEU A 13 -3.761 9.404 -2.207 1.00 0.00 C ATOM 159 CD2 LEU A 13 -4.200 7.912 -4.166 1.00 0.00 C ATOM 0 H LEU A 13 -1.274 6.552 -2.652 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.655 7.354 -5.353 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -1.229 9.093 -2.904 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.055 9.536 -4.385 1.00 0.00 H new ATOM 0 HG LEU A 13 -3.033 7.415 -2.453 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -4.711 9.088 -1.775 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -3.055 9.627 -1.407 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -3.917 10.297 -2.812 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -5.143 7.616 -3.707 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.367 8.768 -4.820 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.804 7.081 -4.750 1.00 0.00 H new ATOM 171 N TYR A 14 1.216 8.087 -3.928 1.00 0.00 N ATOM 172 CA TYR A 14 2.573 8.550 -4.191 1.00 0.00 C ATOM 173 C TYR A 14 3.588 7.445 -3.918 1.00 0.00 C ATOM 174 O TYR A 14 3.509 6.750 -2.906 1.00 0.00 O ATOM 175 CB TYR A 14 2.892 9.774 -3.331 1.00 0.00 C ATOM 176 CG TYR A 14 1.723 10.718 -3.164 1.00 0.00 C ATOM 177 CD1 TYR A 14 0.650 10.389 -2.345 1.00 0.00 C ATOM 178 CD2 TYR A 14 1.691 11.940 -3.825 1.00 0.00 C ATOM 179 CE1 TYR A 14 -0.420 11.248 -2.190 1.00 0.00 C ATOM 180 CE2 TYR A 14 0.626 12.806 -3.675 1.00 0.00 C ATOM 181 CZ TYR A 14 -0.428 12.456 -2.857 1.00 0.00 C ATOM 182 OH TYR A 14 -1.492 13.315 -2.704 1.00 0.00 O ATOM 0 H TYR A 14 1.068 7.731 -2.984 1.00 0.00 H new ATOM 0 HA TYR A 14 2.638 8.826 -5.243 1.00 0.00 H new ATOM 0 HB2 TYR A 14 3.222 9.440 -2.347 1.00 0.00 H new ATOM 0 HB3 TYR A 14 3.725 10.316 -3.780 1.00 0.00 H new ATOM 0 HD1 TYR A 14 0.653 9.445 -1.820 1.00 0.00 H new ATOM 0 HD2 TYR A 14 2.514 12.217 -4.467 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -1.246 10.976 -1.550 1.00 0.00 H new ATOM 0 HE2 TYR A 14 0.618 13.752 -4.195 1.00 0.00 H new ATOM 0 HH TYR A 14 -1.341 14.121 -3.240 1.00 0.00 H new ATOM 192 N SER A 15 4.543 7.289 -4.830 1.00 0.00 N ATOM 193 CA SER A 15 5.573 6.267 -4.691 1.00 0.00 C ATOM 194 C SER A 15 6.417 6.512 -3.444 1.00 0.00 C ATOM 195 O SER A 15 7.073 7.546 -3.317 1.00 0.00 O ATOM 196 CB SER A 15 6.470 6.244 -5.931 1.00 0.00 C ATOM 197 OG SER A 15 6.943 7.543 -6.242 1.00 0.00 O ATOM 0 H SER A 15 4.624 7.858 -5.673 1.00 0.00 H new ATOM 0 HA SER A 15 5.079 5.301 -4.590 1.00 0.00 H new ATOM 0 HB2 SER A 15 7.315 5.577 -5.760 1.00 0.00 H new ATOM 0 HB3 SER A 15 5.914 5.843 -6.779 1.00 0.00 H new ATOM 0 HG SER A 15 7.157 8.020 -5.413 1.00 0.00 H new ATOM 203 N PHE A 16 6.395 5.552 -2.525 1.00 0.00 N ATOM 204 CA PHE A 16 7.157 5.663 -1.286 1.00 0.00 C ATOM 205 C PHE A 16 8.368 4.735 -1.308 1.00 0.00 C ATOM 206 O PHE A 16 8.338 3.673 -1.930 1.00 0.00 O ATOM 207 CB PHE A 16 6.268 5.331 -0.085 1.00 0.00 C ATOM 208 CG PHE A 16 6.960 5.501 1.237 1.00 0.00 C ATOM 209 CD1 PHE A 16 7.163 6.763 1.772 1.00 0.00 C ATOM 210 CD2 PHE A 16 7.409 4.397 1.945 1.00 0.00 C ATOM 211 CE1 PHE A 16 7.799 6.922 2.988 1.00 0.00 C ATOM 212 CE2 PHE A 16 8.045 4.550 3.162 1.00 0.00 C ATOM 213 CZ PHE A 16 8.242 5.814 3.684 1.00 0.00 C ATOM 0 H PHE A 16 5.858 4.689 -2.615 1.00 0.00 H new ATOM 0 HA PHE A 16 7.510 6.690 -1.196 1.00 0.00 H new ATOM 0 HB2 PHE A 16 5.385 5.970 -0.109 1.00 0.00 H new ATOM 0 HB3 PHE A 16 5.920 4.302 -0.174 1.00 0.00 H new ATOM 0 HD1 PHE A 16 6.820 7.633 1.232 1.00 0.00 H new ATOM 0 HD2 PHE A 16 7.260 3.407 1.541 1.00 0.00 H new ATOM 0 HE1 PHE A 16 7.950 7.911 3.394 1.00 0.00 H new ATOM 0 HE2 PHE A 16 8.388 3.682 3.705 1.00 0.00 H new ATOM 0 HZ PHE A 16 8.741 5.936 4.634 1.00 0.00 H new ATOM 223 N GLN A 17 9.432 5.145 -0.625 1.00 0.00 N ATOM 224 CA GLN A 17 10.654 4.352 -0.568 1.00 0.00 C ATOM 225 C GLN A 17 10.920 3.865 0.853 1.00 0.00 C ATOM 226 O GLN A 17 10.994 4.660 1.789 1.00 0.00 O ATOM 227 CB GLN A 17 11.844 5.173 -1.069 1.00 0.00 C ATOM 228 CG GLN A 17 13.045 4.326 -1.459 1.00 0.00 C ATOM 229 CD GLN A 17 13.010 3.898 -2.913 1.00 0.00 C ATOM 230 OE1 GLN A 17 12.058 4.193 -3.636 1.00 0.00 O ATOM 231 NE2 GLN A 17 14.050 3.198 -3.350 1.00 0.00 N ATOM 0 H GLN A 17 9.472 6.021 -0.104 1.00 0.00 H new ATOM 0 HA GLN A 17 10.524 3.483 -1.213 1.00 0.00 H new ATOM 0 HB2 GLN A 17 11.531 5.763 -1.930 1.00 0.00 H new ATOM 0 HB3 GLN A 17 12.143 5.876 -0.292 1.00 0.00 H new ATOM 0 HG2 GLN A 17 13.959 4.890 -1.272 1.00 0.00 H new ATOM 0 HG3 GLN A 17 13.082 3.441 -0.824 1.00 0.00 H new ATOM 0 HE21 GLN A 17 14.818 2.976 -2.716 1.00 0.00 H new ATOM 0 HE22 GLN A 17 14.081 2.883 -4.319 1.00 0.00 H new ATOM 240 N ALA A 18 11.062 2.552 1.006 1.00 0.00 N ATOM 241 CA ALA A 18 11.322 1.959 2.312 1.00 0.00 C ATOM 242 C ALA A 18 12.812 1.972 2.635 1.00 0.00 C ATOM 243 O ALA A 18 13.591 1.226 2.042 1.00 0.00 O ATOM 244 CB ALA A 18 10.781 0.538 2.363 1.00 0.00 C ATOM 0 H ALA A 18 11.001 1.879 0.242 1.00 0.00 H new ATOM 0 HA ALA A 18 10.809 2.559 3.064 1.00 0.00 H new ATOM 0 HB1 ALA A 18 10.982 0.107 3.344 1.00 0.00 H new ATOM 0 HB2 ALA A 18 9.706 0.552 2.186 1.00 0.00 H new ATOM 0 HB3 ALA A 18 11.267 -0.064 1.596 1.00 0.00 H new ATOM 250 N ARG A 19 13.201 2.825 3.577 1.00 0.00 N ATOM 251 CA ARG A 19 14.599 2.936 3.977 1.00 0.00 C ATOM 252 C ARG A 19 15.192 1.560 4.267 1.00 0.00 C ATOM 253 O ARG A 19 16.322 1.267 3.877 1.00 0.00 O ATOM 254 CB ARG A 19 14.728 3.830 5.212 1.00 0.00 C ATOM 255 CG ARG A 19 16.132 4.371 5.427 1.00 0.00 C ATOM 256 CD ARG A 19 16.131 5.562 6.372 1.00 0.00 C ATOM 257 NE ARG A 19 17.481 5.928 6.793 1.00 0.00 N ATOM 258 CZ ARG A 19 17.744 6.916 7.641 1.00 0.00 C ATOM 259 NH1 ARG A 19 16.755 7.633 8.156 1.00 0.00 N ATOM 260 NH2 ARG A 19 18.999 7.188 7.977 1.00 0.00 N ATOM 0 H ARG A 19 12.568 3.449 4.077 1.00 0.00 H new ATOM 0 HA ARG A 19 15.153 3.385 3.153 1.00 0.00 H new ATOM 0 HB2 ARG A 19 14.036 4.667 5.119 1.00 0.00 H new ATOM 0 HB3 ARG A 19 14.427 3.264 6.093 1.00 0.00 H new ATOM 0 HG2 ARG A 19 16.768 3.584 5.832 1.00 0.00 H new ATOM 0 HG3 ARG A 19 16.560 4.666 4.469 1.00 0.00 H new ATOM 0 HD2 ARG A 19 15.661 6.414 5.881 1.00 0.00 H new ATOM 0 HD3 ARG A 19 15.529 5.328 7.250 1.00 0.00 H new ATOM 0 HE ARG A 19 18.265 5.396 6.415 1.00 0.00 H new ATOM 0 HH11 ARG A 19 15.789 7.427 7.901 1.00 0.00 H new ATOM 0 HH12 ARG A 19 16.960 8.391 8.807 1.00 0.00 H new ATOM 0 HH21 ARG A 19 19.763 6.638 7.584 1.00 0.00 H new ATOM 0 HH22 ARG A 19 19.200 7.947 8.628 1.00 0.00 H new ATOM 274 N GLN A 20 14.422 0.723 4.955 1.00 0.00 N ATOM 275 CA GLN A 20 14.873 -0.621 5.298 1.00 0.00 C ATOM 276 C GLN A 20 13.691 -1.577 5.420 1.00 0.00 C ATOM 277 O GLN A 20 12.535 -1.167 5.319 1.00 0.00 O ATOM 278 CB GLN A 20 15.662 -0.598 6.608 1.00 0.00 C ATOM 279 CG GLN A 20 16.901 0.282 6.557 1.00 0.00 C ATOM 280 CD GLN A 20 17.773 0.135 7.788 1.00 0.00 C ATOM 281 OE1 GLN A 20 17.765 -0.905 8.448 1.00 0.00 O ATOM 282 NE2 GLN A 20 18.532 1.177 8.104 1.00 0.00 N ATOM 0 H GLN A 20 13.484 0.951 5.285 1.00 0.00 H new ATOM 0 HA GLN A 20 15.522 -0.975 4.497 1.00 0.00 H new ATOM 0 HB2 GLN A 20 15.011 -0.248 7.409 1.00 0.00 H new ATOM 0 HB3 GLN A 20 15.959 -1.616 6.861 1.00 0.00 H new ATOM 0 HG2 GLN A 20 17.484 0.030 5.671 1.00 0.00 H new ATOM 0 HG3 GLN A 20 16.598 1.324 6.454 1.00 0.00 H new ATOM 0 HE21 GLN A 20 18.507 2.019 7.529 1.00 0.00 H new ATOM 0 HE22 GLN A 20 19.140 1.136 8.922 1.00 0.00 H new ATOM 291 N ASP A 21 13.989 -2.854 5.636 1.00 0.00 N ATOM 292 CA ASP A 21 12.951 -3.869 5.772 1.00 0.00 C ATOM 293 C ASP A 21 11.817 -3.370 6.663 1.00 0.00 C ATOM 294 O ASP A 21 10.642 -3.585 6.367 1.00 0.00 O ATOM 295 CB ASP A 21 13.540 -5.157 6.349 1.00 0.00 C ATOM 296 CG ASP A 21 14.700 -5.682 5.526 1.00 0.00 C ATOM 297 OD1 ASP A 21 15.778 -5.051 5.550 1.00 0.00 O ATOM 298 OD2 ASP A 21 14.531 -6.723 4.859 1.00 0.00 O ATOM 0 H ASP A 21 14.941 -3.210 5.721 1.00 0.00 H new ATOM 0 HA ASP A 21 12.547 -4.076 4.781 1.00 0.00 H new ATOM 0 HB2 ASP A 21 13.876 -4.974 7.370 1.00 0.00 H new ATOM 0 HB3 ASP A 21 12.761 -5.918 6.401 1.00 0.00 H new ATOM 303 N ASP A 22 12.178 -2.705 7.755 1.00 0.00 N ATOM 304 CA ASP A 22 11.191 -2.176 8.689 1.00 0.00 C ATOM 305 C ASP A 22 10.052 -1.487 7.944 1.00 0.00 C ATOM 306 O ASP A 22 8.881 -1.669 8.276 1.00 0.00 O ATOM 307 CB ASP A 22 11.850 -1.194 9.658 1.00 0.00 C ATOM 308 CG ASP A 22 12.840 -1.872 10.585 1.00 0.00 C ATOM 309 OD1 ASP A 22 13.579 -2.762 10.115 1.00 0.00 O ATOM 310 OD2 ASP A 22 12.876 -1.512 11.780 1.00 0.00 O ATOM 0 H ASP A 22 13.147 -2.520 8.015 1.00 0.00 H new ATOM 0 HA ASP A 22 10.778 -3.011 9.255 1.00 0.00 H new ATOM 0 HB2 ASP A 22 12.362 -0.416 9.091 1.00 0.00 H new ATOM 0 HB3 ASP A 22 11.080 -0.701 10.251 1.00 0.00 H new ATOM 315 N GLU A 23 10.404 -0.696 6.935 1.00 0.00 N ATOM 316 CA GLU A 23 9.411 0.021 6.145 1.00 0.00 C ATOM 317 C GLU A 23 9.047 -0.762 4.887 1.00 0.00 C ATOM 318 O GLU A 23 9.655 -1.790 4.584 1.00 0.00 O ATOM 319 CB GLU A 23 9.935 1.407 5.762 1.00 0.00 C ATOM 320 CG GLU A 23 9.838 2.426 6.885 1.00 0.00 C ATOM 321 CD GLU A 23 8.451 3.025 7.011 1.00 0.00 C ATOM 322 OE1 GLU A 23 8.140 3.965 6.249 1.00 0.00 O ATOM 323 OE2 GLU A 23 7.677 2.555 7.870 1.00 0.00 O ATOM 0 H GLU A 23 11.369 -0.536 6.646 1.00 0.00 H new ATOM 0 HA GLU A 23 8.514 0.135 6.754 1.00 0.00 H new ATOM 0 HB2 GLU A 23 10.976 1.319 5.451 1.00 0.00 H new ATOM 0 HB3 GLU A 23 9.375 1.773 4.901 1.00 0.00 H new ATOM 0 HG2 GLU A 23 10.111 1.950 7.827 1.00 0.00 H new ATOM 0 HG3 GLU A 23 10.560 3.224 6.710 1.00 0.00 H new ATOM 330 N LEU A 24 8.051 -0.271 4.158 1.00 0.00 N ATOM 331 CA LEU A 24 7.605 -0.924 2.933 1.00 0.00 C ATOM 332 C LEU A 24 7.604 0.055 1.763 1.00 0.00 C ATOM 333 O LEU A 24 7.069 1.158 1.864 1.00 0.00 O ATOM 334 CB LEU A 24 6.204 -1.509 3.124 1.00 0.00 C ATOM 335 CG LEU A 24 5.879 -2.755 2.300 1.00 0.00 C ATOM 336 CD1 LEU A 24 4.693 -3.495 2.898 1.00 0.00 C ATOM 337 CD2 LEU A 24 5.600 -2.379 0.852 1.00 0.00 C ATOM 0 H LEU A 24 7.537 0.578 4.394 1.00 0.00 H new ATOM 0 HA LEU A 24 8.302 -1.731 2.707 1.00 0.00 H new ATOM 0 HB2 LEU A 24 6.074 -1.751 4.179 1.00 0.00 H new ATOM 0 HB3 LEU A 24 5.474 -0.737 2.882 1.00 0.00 H new ATOM 0 HG LEU A 24 6.744 -3.418 2.322 1.00 0.00 H new ATOM 0 HD11 LEU A 24 4.476 -4.379 2.299 1.00 0.00 H new ATOM 0 HD12 LEU A 24 4.930 -3.797 3.918 1.00 0.00 H new ATOM 0 HD13 LEU A 24 3.822 -2.840 2.907 1.00 0.00 H new ATOM 0 HD21 LEU A 24 5.371 -3.278 0.280 1.00 0.00 H new ATOM 0 HD22 LEU A 24 4.751 -1.696 0.810 1.00 0.00 H new ATOM 0 HD23 LEU A 24 6.478 -1.893 0.427 1.00 0.00 H new ATOM 349 N ASN A 25 8.206 -0.358 0.652 1.00 0.00 N ATOM 350 CA ASN A 25 8.274 0.481 -0.538 1.00 0.00 C ATOM 351 C ASN A 25 6.945 0.469 -1.289 1.00 0.00 C ATOM 352 O ASN A 25 6.335 -0.585 -1.475 1.00 0.00 O ATOM 353 CB ASN A 25 9.398 0.006 -1.461 1.00 0.00 C ATOM 354 CG ASN A 25 9.532 0.868 -2.701 1.00 0.00 C ATOM 355 OD1 ASN A 25 8.675 0.842 -3.584 1.00 0.00 O ATOM 356 ND2 ASN A 25 10.612 1.637 -2.772 1.00 0.00 N ATOM 0 H ASN A 25 8.654 -1.269 0.552 1.00 0.00 H new ATOM 0 HA ASN A 25 8.483 1.502 -0.219 1.00 0.00 H new ATOM 0 HB2 ASN A 25 10.341 0.013 -0.914 1.00 0.00 H new ATOM 0 HB3 ASN A 25 9.209 -1.026 -1.758 1.00 0.00 H new ATOM 0 HD21 ASN A 25 10.757 2.239 -3.583 1.00 0.00 H new ATOM 0 HD22 ASN A 25 11.296 1.626 -2.016 1.00 0.00 H new ATOM 363 N LEU A 26 6.504 1.646 -1.719 1.00 0.00 N ATOM 364 CA LEU A 26 5.248 1.771 -2.450 1.00 0.00 C ATOM 365 C LEU A 26 5.471 2.435 -3.805 1.00 0.00 C ATOM 366 O LEU A 26 6.431 3.182 -3.990 1.00 0.00 O ATOM 367 CB LEU A 26 4.238 2.579 -1.634 1.00 0.00 C ATOM 368 CG LEU A 26 3.967 2.077 -0.215 1.00 0.00 C ATOM 369 CD1 LEU A 26 2.923 2.947 0.468 1.00 0.00 C ATOM 370 CD2 LEU A 26 3.519 0.623 -0.240 1.00 0.00 C ATOM 0 H LEU A 26 6.997 2.527 -1.574 1.00 0.00 H new ATOM 0 HA LEU A 26 4.852 0.769 -2.617 1.00 0.00 H new ATOM 0 HB2 LEU A 26 4.591 3.608 -1.573 1.00 0.00 H new ATOM 0 HB3 LEU A 26 3.294 2.598 -2.178 1.00 0.00 H new ATOM 0 HG LEU A 26 4.893 2.141 0.356 1.00 0.00 H new ATOM 0 HD11 LEU A 26 2.743 2.575 1.477 1.00 0.00 H new ATOM 0 HD12 LEU A 26 3.283 3.975 0.519 1.00 0.00 H new ATOM 0 HD13 LEU A 26 1.994 2.916 -0.102 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.331 0.283 0.778 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.605 0.534 -0.827 1.00 0.00 H new ATOM 0 HD23 LEU A 26 4.300 0.009 -0.689 1.00 0.00 H new ATOM 382 N GLU A 27 4.576 2.158 -4.749 1.00 0.00 N ATOM 383 CA GLU A 27 4.676 2.730 -6.086 1.00 0.00 C ATOM 384 C GLU A 27 3.332 3.295 -6.538 1.00 0.00 C ATOM 385 O GLU A 27 2.277 2.740 -6.228 1.00 0.00 O ATOM 386 CB GLU A 27 5.158 1.674 -7.082 1.00 0.00 C ATOM 387 CG GLU A 27 4.922 2.054 -8.534 1.00 0.00 C ATOM 388 CD GLU A 27 5.786 1.258 -9.494 1.00 0.00 C ATOM 389 OE1 GLU A 27 6.926 0.913 -9.119 1.00 0.00 O ATOM 390 OE2 GLU A 27 5.321 0.981 -10.619 1.00 0.00 O ATOM 0 H GLU A 27 3.775 1.542 -4.612 1.00 0.00 H new ATOM 0 HA GLU A 27 5.400 3.544 -6.052 1.00 0.00 H new ATOM 0 HB2 GLU A 27 6.223 1.502 -6.929 1.00 0.00 H new ATOM 0 HB3 GLU A 27 4.650 0.732 -6.874 1.00 0.00 H new ATOM 0 HG2 GLU A 27 3.872 1.897 -8.781 1.00 0.00 H new ATOM 0 HG3 GLU A 27 5.125 3.117 -8.665 1.00 0.00 H new ATOM 397 N LYS A 28 3.378 4.401 -7.272 1.00 0.00 N ATOM 398 CA LYS A 28 2.166 5.042 -7.768 1.00 0.00 C ATOM 399 C LYS A 28 1.252 4.027 -8.447 1.00 0.00 C ATOM 400 O LYS A 28 1.573 3.506 -9.515 1.00 0.00 O ATOM 401 CB LYS A 28 2.521 6.161 -8.749 1.00 0.00 C ATOM 402 CG LYS A 28 1.326 6.994 -9.181 1.00 0.00 C ATOM 403 CD LYS A 28 1.746 8.388 -9.615 1.00 0.00 C ATOM 404 CE LYS A 28 2.106 9.259 -8.422 1.00 0.00 C ATOM 405 NZ LYS A 28 2.726 10.547 -8.841 1.00 0.00 N ATOM 0 H LYS A 28 4.243 4.873 -7.537 1.00 0.00 H new ATOM 0 HA LYS A 28 1.636 5.469 -6.916 1.00 0.00 H new ATOM 0 HB2 LYS A 28 3.262 6.815 -8.288 1.00 0.00 H new ATOM 0 HB3 LYS A 28 2.987 5.724 -9.632 1.00 0.00 H new ATOM 0 HG2 LYS A 28 0.812 6.496 -10.003 1.00 0.00 H new ATOM 0 HG3 LYS A 28 0.615 7.067 -8.358 1.00 0.00 H new ATOM 0 HD2 LYS A 28 2.601 8.319 -10.287 1.00 0.00 H new ATOM 0 HD3 LYS A 28 0.937 8.855 -10.176 1.00 0.00 H new ATOM 0 HE2 LYS A 28 1.209 9.461 -7.837 1.00 0.00 H new ATOM 0 HE3 LYS A 28 2.795 8.719 -7.773 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 2.957 11.112 -7.999 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 3.596 10.355 -9.378 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 2.059 11.075 -9.440 1.00 0.00 H new ATOM 419 N GLY A 29 0.112 3.751 -7.821 1.00 0.00 N ATOM 420 CA GLY A 29 -0.830 2.800 -8.381 1.00 0.00 C ATOM 421 C GLY A 29 -0.586 1.386 -7.894 1.00 0.00 C ATOM 422 O GLY A 29 -0.724 0.427 -8.654 1.00 0.00 O ATOM 0 H GLY A 29 -0.176 4.169 -6.936 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -1.844 3.101 -8.119 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -0.761 2.823 -9.469 1.00 0.00 H new ATOM 426 N ASP A 30 -0.220 1.255 -6.623 1.00 0.00 N ATOM 427 CA ASP A 30 0.045 -0.053 -6.035 1.00 0.00 C ATOM 428 C ASP A 30 -0.925 -0.343 -4.894 1.00 0.00 C ATOM 429 O ASP A 30 -1.071 0.459 -3.972 1.00 0.00 O ATOM 430 CB ASP A 30 1.486 -0.124 -5.526 1.00 0.00 C ATOM 431 CG ASP A 30 2.466 -0.513 -6.615 1.00 0.00 C ATOM 432 OD1 ASP A 30 2.367 0.043 -7.728 1.00 0.00 O ATOM 433 OD2 ASP A 30 3.332 -1.374 -6.354 1.00 0.00 O ATOM 0 H ASP A 30 -0.100 2.038 -5.981 1.00 0.00 H new ATOM 0 HA ASP A 30 -0.097 -0.807 -6.809 1.00 0.00 H new ATOM 0 HB2 ASP A 30 1.771 0.844 -5.114 1.00 0.00 H new ATOM 0 HB3 ASP A 30 1.546 -0.847 -4.712 1.00 0.00 H new ATOM 438 N ILE A 31 -1.587 -1.493 -4.965 1.00 0.00 N ATOM 439 CA ILE A 31 -2.544 -1.888 -3.939 1.00 0.00 C ATOM 440 C ILE A 31 -1.862 -2.679 -2.828 1.00 0.00 C ATOM 441 O ILE A 31 -1.248 -3.716 -3.076 1.00 0.00 O ATOM 442 CB ILE A 31 -3.686 -2.734 -4.530 1.00 0.00 C ATOM 443 CG1 ILE A 31 -4.450 -1.933 -5.587 1.00 0.00 C ATOM 444 CG2 ILE A 31 -4.627 -3.198 -3.428 1.00 0.00 C ATOM 445 CD1 ILE A 31 -4.695 -0.494 -5.193 1.00 0.00 C ATOM 0 H ILE A 31 -1.478 -2.167 -5.722 1.00 0.00 H new ATOM 0 HA ILE A 31 -2.961 -0.970 -3.525 1.00 0.00 H new ATOM 0 HB ILE A 31 -3.256 -3.614 -5.008 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -3.891 -1.955 -6.522 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -5.408 -2.418 -5.777 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -5.429 -3.795 -3.862 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -4.074 -3.801 -2.708 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -5.053 -2.330 -2.924 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -5.241 0.013 -5.989 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -5.281 -0.463 -4.274 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -3.740 0.007 -5.032 1.00 0.00 H new ATOM 457 N VAL A 32 -1.976 -2.183 -1.600 1.00 0.00 N ATOM 458 CA VAL A 32 -1.374 -2.844 -0.449 1.00 0.00 C ATOM 459 C VAL A 32 -2.440 -3.441 0.463 1.00 0.00 C ATOM 460 O VAL A 32 -3.486 -2.832 0.693 1.00 0.00 O ATOM 461 CB VAL A 32 -0.504 -1.870 0.367 1.00 0.00 C ATOM 462 CG1 VAL A 32 0.320 -2.625 1.399 1.00 0.00 C ATOM 463 CG2 VAL A 32 0.394 -1.058 -0.554 1.00 0.00 C ATOM 0 H VAL A 32 -2.480 -1.325 -1.377 1.00 0.00 H new ATOM 0 HA VAL A 32 -0.744 -3.644 -0.839 1.00 0.00 H new ATOM 0 HB VAL A 32 -1.161 -1.180 0.897 1.00 0.00 H new ATOM 0 HG11 VAL A 32 0.928 -1.920 1.966 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -0.346 -3.157 2.078 1.00 0.00 H new ATOM 0 HG13 VAL A 32 0.969 -3.340 0.894 1.00 0.00 H new ATOM 0 HG21 VAL A 32 1.002 -0.375 0.040 1.00 0.00 H new ATOM 0 HG22 VAL A 32 1.045 -1.730 -1.113 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -0.220 -0.486 -1.249 1.00 0.00 H new ATOM 473 N ILE A 33 -2.170 -4.635 0.978 1.00 0.00 N ATOM 474 CA ILE A 33 -3.106 -5.314 1.866 1.00 0.00 C ATOM 475 C ILE A 33 -2.958 -4.821 3.301 1.00 0.00 C ATOM 476 O ILE A 33 -2.021 -5.200 4.005 1.00 0.00 O ATOM 477 CB ILE A 33 -2.904 -6.840 1.836 1.00 0.00 C ATOM 478 CG1 ILE A 33 -3.061 -7.370 0.409 1.00 0.00 C ATOM 479 CG2 ILE A 33 -3.891 -7.523 2.771 1.00 0.00 C ATOM 480 CD1 ILE A 33 -2.419 -8.722 0.192 1.00 0.00 C ATOM 0 H ILE A 33 -1.310 -5.153 0.796 1.00 0.00 H new ATOM 0 HA ILE A 33 -4.108 -5.081 1.506 1.00 0.00 H new ATOM 0 HB ILE A 33 -1.894 -7.064 2.178 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -4.122 -7.438 0.170 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -2.624 -6.653 -0.286 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -3.736 -8.601 2.739 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -3.736 -7.164 3.789 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -4.909 -7.293 2.456 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -2.570 -9.035 -0.841 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -1.351 -8.655 0.399 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -2.873 -9.452 0.862 1.00 0.00 H new ATOM 492 N ILE A 34 -3.889 -3.975 3.729 1.00 0.00 N ATOM 493 CA ILE A 34 -3.864 -3.433 5.082 1.00 0.00 C ATOM 494 C ILE A 34 -4.175 -4.512 6.113 1.00 0.00 C ATOM 495 O ILE A 34 -5.267 -5.082 6.120 1.00 0.00 O ATOM 496 CB ILE A 34 -4.869 -2.278 5.244 1.00 0.00 C ATOM 497 CG1 ILE A 34 -4.640 -1.218 4.165 1.00 0.00 C ATOM 498 CG2 ILE A 34 -4.751 -1.663 6.631 1.00 0.00 C ATOM 499 CD1 ILE A 34 -5.884 -0.430 3.818 1.00 0.00 C ATOM 0 H ILE A 34 -4.670 -3.650 3.159 1.00 0.00 H new ATOM 0 HA ILE A 34 -2.856 -3.053 5.251 1.00 0.00 H new ATOM 0 HB ILE A 34 -5.877 -2.675 5.128 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -3.866 -0.529 4.503 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -4.264 -1.703 3.264 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -5.468 -0.848 6.730 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -4.959 -2.423 7.385 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.741 -1.277 6.773 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -5.647 0.303 3.047 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -6.654 -1.108 3.450 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -6.249 0.084 4.707 1.00 0.00 H new ATOM 511 N HIS A 35 -3.210 -4.787 6.984 1.00 0.00 N ATOM 512 CA HIS A 35 -3.382 -5.797 8.023 1.00 0.00 C ATOM 513 C HIS A 35 -3.683 -5.146 9.369 1.00 0.00 C ATOM 514 O HIS A 35 -4.604 -5.555 10.075 1.00 0.00 O ATOM 515 CB HIS A 35 -2.129 -6.666 8.132 1.00 0.00 C ATOM 516 CG HIS A 35 -2.112 -7.816 7.172 1.00 0.00 C ATOM 517 ND1 HIS A 35 -1.590 -9.052 7.489 1.00 0.00 N ATOM 518 CD2 HIS A 35 -2.559 -7.913 5.898 1.00 0.00 C ATOM 519 CE1 HIS A 35 -1.715 -9.859 6.451 1.00 0.00 C ATOM 520 NE2 HIS A 35 -2.300 -9.192 5.472 1.00 0.00 N ATOM 0 H HIS A 35 -2.301 -4.325 6.992 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.228 -6.426 7.747 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -1.250 -6.045 7.958 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -2.051 -7.051 9.149 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -3.031 -7.130 5.324 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -1.394 -10.889 6.410 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -2.523 -9.566 4.550 1.00 0.00 H new ATOM 529 N GLU A 36 -2.898 -4.131 9.719 1.00 0.00 N ATOM 530 CA GLU A 36 -3.081 -3.425 10.982 1.00 0.00 C ATOM 531 C GLU A 36 -2.446 -2.038 10.927 1.00 0.00 C ATOM 532 O GLU A 36 -1.514 -1.799 10.159 1.00 0.00 O ATOM 533 CB GLU A 36 -2.474 -4.230 12.133 1.00 0.00 C ATOM 534 CG GLU A 36 -3.088 -5.610 12.301 1.00 0.00 C ATOM 535 CD GLU A 36 -2.673 -6.279 13.597 1.00 0.00 C ATOM 536 OE1 GLU A 36 -2.603 -5.581 14.630 1.00 0.00 O ATOM 537 OE2 GLU A 36 -2.420 -7.502 13.578 1.00 0.00 O ATOM 0 H GLU A 36 -2.130 -3.780 9.146 1.00 0.00 H new ATOM 0 HA GLU A 36 -4.151 -3.309 11.153 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -1.402 -4.336 11.965 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -2.597 -3.671 13.061 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -4.174 -5.526 12.271 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -2.794 -6.239 11.461 1.00 0.00 H new ATOM 544 N LYS A 37 -2.959 -1.127 11.746 1.00 0.00 N ATOM 545 CA LYS A 37 -2.444 0.237 11.793 1.00 0.00 C ATOM 546 C LYS A 37 -2.164 0.664 13.230 1.00 0.00 C ATOM 547 O LYS A 37 -2.572 1.743 13.659 1.00 0.00 O ATOM 548 CB LYS A 37 -3.441 1.202 11.148 1.00 0.00 C ATOM 549 CG LYS A 37 -4.214 0.595 9.990 1.00 0.00 C ATOM 550 CD LYS A 37 -5.243 1.566 9.437 1.00 0.00 C ATOM 551 CE LYS A 37 -6.079 0.926 8.338 1.00 0.00 C ATOM 552 NZ LYS A 37 -7.017 -0.096 8.878 1.00 0.00 N ATOM 0 H LYS A 37 -3.732 -1.308 12.387 1.00 0.00 H new ATOM 0 HA LYS A 37 -1.508 0.265 11.236 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -4.147 1.542 11.906 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -2.904 2.082 10.794 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -3.521 0.308 9.199 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -4.713 -0.315 10.322 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -5.896 1.904 10.242 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -4.738 2.449 9.044 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -6.644 1.698 7.816 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -5.420 0.462 7.604 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -7.682 -0.385 8.132 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -6.478 -0.924 9.202 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -7.547 0.307 9.677 1.00 0.00 H new ATOM 566 N LYS A 38 -1.466 -0.190 13.971 1.00 0.00 N ATOM 567 CA LYS A 38 -1.128 0.099 15.360 1.00 0.00 C ATOM 568 C LYS A 38 -0.740 1.564 15.532 1.00 0.00 C ATOM 569 O LYS A 38 -1.201 2.233 16.456 1.00 0.00 O ATOM 570 CB LYS A 38 0.018 -0.801 15.826 1.00 0.00 C ATOM 571 CG LYS A 38 -0.438 -2.172 16.296 1.00 0.00 C ATOM 572 CD LYS A 38 -0.495 -3.165 15.147 1.00 0.00 C ATOM 573 CE LYS A 38 -0.333 -4.595 15.638 1.00 0.00 C ATOM 574 NZ LYS A 38 0.989 -4.812 16.287 1.00 0.00 N ATOM 0 H LYS A 38 -1.123 -1.089 13.632 1.00 0.00 H new ATOM 0 HA LYS A 38 -2.009 -0.100 15.971 1.00 0.00 H new ATOM 0 HB2 LYS A 38 0.728 -0.924 15.008 1.00 0.00 H new ATOM 0 HB3 LYS A 38 0.550 -0.306 16.638 1.00 0.00 H new ATOM 0 HG2 LYS A 38 0.244 -2.540 17.063 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -1.422 -2.091 16.757 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -1.446 -3.064 14.624 1.00 0.00 H new ATOM 0 HD3 LYS A 38 0.290 -2.935 14.427 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -1.128 -4.828 16.346 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -0.443 -5.282 14.799 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 1.252 -5.815 16.211 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 1.708 -4.228 15.814 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 0.931 -4.544 17.290 1.00 0.00 H new ATOM 588 N GLU A 39 0.108 2.056 14.634 1.00 0.00 N ATOM 589 CA GLU A 39 0.557 3.443 14.688 1.00 0.00 C ATOM 590 C GLU A 39 -0.477 4.373 14.061 1.00 0.00 C ATOM 591 O GLU A 39 -1.492 3.923 13.530 1.00 0.00 O ATOM 592 CB GLU A 39 1.899 3.596 13.970 1.00 0.00 C ATOM 593 CG GLU A 39 3.101 3.348 14.867 1.00 0.00 C ATOM 594 CD GLU A 39 3.256 1.888 15.244 1.00 0.00 C ATOM 595 OE1 GLU A 39 3.607 1.081 14.357 1.00 0.00 O ATOM 596 OE2 GLU A 39 3.028 1.552 16.424 1.00 0.00 O ATOM 0 H GLU A 39 0.498 1.516 13.861 1.00 0.00 H new ATOM 0 HA GLU A 39 0.681 3.718 15.735 1.00 0.00 H new ATOM 0 HB2 GLU A 39 1.933 2.902 13.130 1.00 0.00 H new ATOM 0 HB3 GLU A 39 1.967 4.602 13.555 1.00 0.00 H new ATOM 0 HG2 GLU A 39 4.004 3.686 14.359 1.00 0.00 H new ATOM 0 HG3 GLU A 39 3.002 3.945 15.774 1.00 0.00 H new ATOM 603 N GLU A 40 -0.211 5.674 14.127 1.00 0.00 N ATOM 604 CA GLU A 40 -1.119 6.668 13.568 1.00 0.00 C ATOM 605 C GLU A 40 -1.172 6.562 12.046 1.00 0.00 C ATOM 606 O GLU A 40 -2.189 6.173 11.475 1.00 0.00 O ATOM 607 CB GLU A 40 -0.684 8.077 13.976 1.00 0.00 C ATOM 608 CG GLU A 40 -0.446 8.231 15.469 1.00 0.00 C ATOM 609 CD GLU A 40 -1.736 8.355 16.256 1.00 0.00 C ATOM 610 OE1 GLU A 40 -2.416 7.326 16.447 1.00 0.00 O ATOM 611 OE2 GLU A 40 -2.065 9.483 16.681 1.00 0.00 O ATOM 0 H GLU A 40 0.625 6.064 14.562 1.00 0.00 H new ATOM 0 HA GLU A 40 -2.116 6.474 13.964 1.00 0.00 H new ATOM 0 HB2 GLU A 40 0.231 8.335 13.442 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -1.447 8.789 13.663 1.00 0.00 H new ATOM 0 HG2 GLU A 40 0.117 7.372 15.834 1.00 0.00 H new ATOM 0 HG3 GLU A 40 0.169 9.113 15.646 1.00 0.00 H new ATOM 618 N GLY A 41 -0.066 6.911 11.396 1.00 0.00 N ATOM 619 CA GLY A 41 -0.006 6.848 9.947 1.00 0.00 C ATOM 620 C GLY A 41 0.678 5.591 9.449 1.00 0.00 C ATOM 621 O GLY A 41 0.259 5.003 8.451 1.00 0.00 O ATOM 0 H GLY A 41 0.789 7.236 11.847 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -1.017 6.892 9.542 1.00 0.00 H new ATOM 0 HA3 GLY A 41 0.527 7.721 9.570 1.00 0.00 H new ATOM 625 N TRP A 42 1.732 5.178 10.142 1.00 0.00 N ATOM 626 CA TRP A 42 2.476 3.983 9.763 1.00 0.00 C ATOM 627 C TRP A 42 1.561 2.765 9.712 1.00 0.00 C ATOM 628 O TRP A 42 1.226 2.185 10.745 1.00 0.00 O ATOM 629 CB TRP A 42 3.620 3.735 10.747 1.00 0.00 C ATOM 630 CG TRP A 42 4.428 4.963 11.041 1.00 0.00 C ATOM 631 CD1 TRP A 42 4.137 5.936 11.956 1.00 0.00 C ATOM 632 CD2 TRP A 42 5.656 5.351 10.417 1.00 0.00 C ATOM 633 NE1 TRP A 42 5.112 6.904 11.937 1.00 0.00 N ATOM 634 CE2 TRP A 42 6.055 6.569 11.002 1.00 0.00 C ATOM 635 CE3 TRP A 42 6.459 4.788 9.421 1.00 0.00 C ATOM 636 CZ2 TRP A 42 7.220 7.230 10.623 1.00 0.00 C ATOM 637 CZ3 TRP A 42 7.615 5.446 9.046 1.00 0.00 C ATOM 638 CH2 TRP A 42 7.987 6.656 9.646 1.00 0.00 C ATOM 0 H TRP A 42 2.091 5.653 10.970 1.00 0.00 H new ATOM 0 HA TRP A 42 2.891 4.145 8.768 1.00 0.00 H new ATOM 0 HB2 TRP A 42 3.210 3.347 11.679 1.00 0.00 H new ATOM 0 HB3 TRP A 42 4.277 2.965 10.343 1.00 0.00 H new ATOM 0 HD1 TRP A 42 3.269 5.943 12.599 1.00 0.00 H new ATOM 0 HE1 TRP A 42 5.130 7.738 12.524 1.00 0.00 H new ATOM 0 HE3 TRP A 42 6.181 3.855 8.953 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 7.508 8.163 11.084 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 8.242 5.020 8.277 1.00 0.00 H new ATOM 0 HH2 TRP A 42 8.897 7.145 9.331 1.00 0.00 H new ATOM 649 N TRP A 43 1.159 2.383 8.505 1.00 0.00 N ATOM 650 CA TRP A 43 0.281 1.232 8.321 1.00 0.00 C ATOM 651 C TRP A 43 1.091 -0.034 8.062 1.00 0.00 C ATOM 652 O TRP A 43 2.196 0.024 7.524 1.00 0.00 O ATOM 653 CB TRP A 43 -0.683 1.482 7.160 1.00 0.00 C ATOM 654 CG TRP A 43 -1.737 2.501 7.472 1.00 0.00 C ATOM 655 CD1 TRP A 43 -1.760 3.357 8.535 1.00 0.00 C ATOM 656 CD2 TRP A 43 -2.922 2.768 6.713 1.00 0.00 C ATOM 657 NE1 TRP A 43 -2.888 4.140 8.484 1.00 0.00 N ATOM 658 CE2 TRP A 43 -3.616 3.799 7.375 1.00 0.00 C ATOM 659 CE3 TRP A 43 -3.462 2.238 5.538 1.00 0.00 C ATOM 660 CZ2 TRP A 43 -4.822 4.308 6.901 1.00 0.00 C ATOM 661 CZ3 TRP A 43 -4.659 2.744 5.069 1.00 0.00 C ATOM 662 CH2 TRP A 43 -5.329 3.770 5.748 1.00 0.00 C ATOM 0 H TRP A 43 1.426 2.853 7.640 1.00 0.00 H new ATOM 0 HA TRP A 43 -0.293 1.093 9.237 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -0.115 1.812 6.290 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -1.165 0.543 6.889 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -1.003 3.411 9.303 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -3.142 4.859 9.162 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -2.953 1.448 5.006 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -5.339 5.099 7.424 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -5.086 2.341 4.162 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -6.263 4.144 5.355 1.00 0.00 H new ATOM 673 N PHE A 44 0.533 -1.176 8.449 1.00 0.00 N ATOM 674 CA PHE A 44 1.204 -2.457 8.260 1.00 0.00 C ATOM 675 C PHE A 44 0.482 -3.300 7.213 1.00 0.00 C ATOM 676 O PHE A 44 -0.729 -3.503 7.291 1.00 0.00 O ATOM 677 CB PHE A 44 1.276 -3.220 9.584 1.00 0.00 C ATOM 678 CG PHE A 44 2.045 -4.507 9.494 1.00 0.00 C ATOM 679 CD1 PHE A 44 3.391 -4.503 9.163 1.00 0.00 C ATOM 680 CD2 PHE A 44 1.423 -5.720 9.739 1.00 0.00 C ATOM 681 CE1 PHE A 44 4.102 -5.685 9.079 1.00 0.00 C ATOM 682 CE2 PHE A 44 2.129 -6.905 9.657 1.00 0.00 C ATOM 683 CZ PHE A 44 3.470 -6.888 9.326 1.00 0.00 C ATOM 0 H PHE A 44 -0.382 -1.241 8.895 1.00 0.00 H new ATOM 0 HA PHE A 44 2.216 -2.260 7.907 1.00 0.00 H new ATOM 0 HB2 PHE A 44 1.738 -2.582 10.337 1.00 0.00 H new ATOM 0 HB3 PHE A 44 0.263 -3.434 9.926 1.00 0.00 H new ATOM 0 HD1 PHE A 44 3.890 -3.565 8.968 1.00 0.00 H new ATOM 0 HD2 PHE A 44 0.374 -5.740 9.997 1.00 0.00 H new ATOM 0 HE1 PHE A 44 5.150 -5.668 8.821 1.00 0.00 H new ATOM 0 HE2 PHE A 44 1.633 -7.844 9.852 1.00 0.00 H new ATOM 0 HZ PHE A 44 4.023 -7.813 9.260 1.00 0.00 H new ATOM 693 N GLY A 45 1.235 -3.788 6.232 1.00 0.00 N ATOM 694 CA GLY A 45 0.651 -4.602 5.182 1.00 0.00 C ATOM 695 C GLY A 45 1.685 -5.105 4.195 1.00 0.00 C ATOM 696 O GLY A 45 2.872 -4.806 4.323 1.00 0.00 O ATOM 0 H GLY A 45 2.240 -3.634 6.146 1.00 0.00 H new ATOM 0 HA2 GLY A 45 0.137 -5.452 5.630 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -0.101 -4.019 4.650 1.00 0.00 H new ATOM 700 N SER A 46 1.234 -5.873 3.208 1.00 0.00 N ATOM 701 CA SER A 46 2.130 -6.423 2.197 1.00 0.00 C ATOM 702 C SER A 46 1.719 -5.966 0.801 1.00 0.00 C ATOM 703 O SER A 46 0.635 -6.299 0.319 1.00 0.00 O ATOM 704 CB SER A 46 2.133 -7.951 2.266 1.00 0.00 C ATOM 705 OG SER A 46 3.376 -8.479 1.837 1.00 0.00 O ATOM 0 H SER A 46 0.254 -6.128 3.087 1.00 0.00 H new ATOM 0 HA SER A 46 3.136 -6.055 2.399 1.00 0.00 H new ATOM 0 HB2 SER A 46 1.931 -8.272 3.288 1.00 0.00 H new ATOM 0 HB3 SER A 46 1.331 -8.348 1.643 1.00 0.00 H new ATOM 0 HG SER A 46 3.353 -9.457 1.892 1.00 0.00 H new ATOM 711 N LEU A 47 2.593 -5.202 0.155 1.00 0.00 N ATOM 712 CA LEU A 47 2.323 -4.698 -1.188 1.00 0.00 C ATOM 713 C LEU A 47 2.253 -5.842 -2.195 1.00 0.00 C ATOM 714 O LEU A 47 1.172 -6.225 -2.639 1.00 0.00 O ATOM 715 CB LEU A 47 3.404 -3.700 -1.606 1.00 0.00 C ATOM 716 CG LEU A 47 3.518 -3.424 -3.106 1.00 0.00 C ATOM 717 CD1 LEU A 47 2.142 -3.208 -3.715 1.00 0.00 C ATOM 718 CD2 LEU A 47 4.411 -2.218 -3.359 1.00 0.00 C ATOM 0 H LEU A 47 3.494 -4.918 0.539 1.00 0.00 H new ATOM 0 HA LEU A 47 1.357 -4.193 -1.173 1.00 0.00 H new ATOM 0 HB2 LEU A 47 3.215 -2.755 -1.096 1.00 0.00 H new ATOM 0 HB3 LEU A 47 4.367 -4.067 -1.250 1.00 0.00 H new ATOM 0 HG LEU A 47 3.971 -4.293 -3.583 1.00 0.00 H new ATOM 0 HD11 LEU A 47 2.243 -3.013 -4.783 1.00 0.00 H new ATOM 0 HD12 LEU A 47 1.534 -4.100 -3.565 1.00 0.00 H new ATOM 0 HD13 LEU A 47 1.661 -2.356 -3.235 1.00 0.00 H new ATOM 0 HD21 LEU A 47 4.481 -2.036 -4.431 1.00 0.00 H new ATOM 0 HD22 LEU A 47 3.986 -1.342 -2.869 1.00 0.00 H new ATOM 0 HD23 LEU A 47 5.406 -2.411 -2.958 1.00 0.00 H new ATOM 730 N ASN A 48 3.414 -6.384 -2.548 1.00 0.00 N ATOM 731 CA ASN A 48 3.484 -7.485 -3.501 1.00 0.00 C ATOM 732 C ASN A 48 4.289 -8.649 -2.930 1.00 0.00 C ATOM 733 O ASN A 48 5.282 -9.078 -3.517 1.00 0.00 O ATOM 734 CB ASN A 48 4.112 -7.012 -4.814 1.00 0.00 C ATOM 735 CG ASN A 48 3.079 -6.489 -5.794 1.00 0.00 C ATOM 736 OD1 ASN A 48 2.298 -7.256 -6.357 1.00 0.00 O ATOM 737 ND2 ASN A 48 3.070 -5.177 -6.000 1.00 0.00 N ATOM 0 H ASN A 48 4.318 -6.079 -2.189 1.00 0.00 H new ATOM 0 HA ASN A 48 2.468 -7.829 -3.695 1.00 0.00 H new ATOM 0 HB2 ASN A 48 4.839 -6.228 -4.604 1.00 0.00 H new ATOM 0 HB3 ASN A 48 4.657 -7.838 -5.271 1.00 0.00 H new ATOM 0 HD21 ASN A 48 2.397 -4.767 -6.647 1.00 0.00 H new ATOM 0 HD22 ASN A 48 3.736 -4.579 -5.511 1.00 0.00 H new ATOM 744 N GLY A 49 3.853 -9.155 -1.781 1.00 0.00 N ATOM 745 CA GLY A 49 4.544 -10.264 -1.149 1.00 0.00 C ATOM 746 C GLY A 49 5.540 -9.806 -0.102 1.00 0.00 C ATOM 747 O GLY A 49 6.153 -10.625 0.584 1.00 0.00 O ATOM 0 H GLY A 49 3.034 -8.817 -1.276 1.00 0.00 H new ATOM 0 HA2 GLY A 49 3.813 -10.927 -0.685 1.00 0.00 H new ATOM 0 HA3 GLY A 49 5.064 -10.846 -1.910 1.00 0.00 H new ATOM 751 N LYS A 50 5.704 -8.493 0.022 1.00 0.00 N ATOM 752 CA LYS A 50 6.633 -7.926 0.992 1.00 0.00 C ATOM 753 C LYS A 50 5.887 -7.136 2.063 1.00 0.00 C ATOM 754 O LYS A 50 5.229 -6.139 1.767 1.00 0.00 O ATOM 755 CB LYS A 50 7.648 -7.021 0.290 1.00 0.00 C ATOM 756 CG LYS A 50 8.809 -7.777 -0.332 1.00 0.00 C ATOM 757 CD LYS A 50 10.023 -6.882 -0.514 1.00 0.00 C ATOM 758 CE LYS A 50 10.828 -6.766 0.772 1.00 0.00 C ATOM 759 NZ LYS A 50 12.137 -6.092 0.548 1.00 0.00 N ATOM 0 H LYS A 50 5.205 -7.801 -0.538 1.00 0.00 H new ATOM 0 HA LYS A 50 7.162 -8.748 1.474 1.00 0.00 H new ATOM 0 HB2 LYS A 50 7.138 -6.452 -0.487 1.00 0.00 H new ATOM 0 HB3 LYS A 50 8.038 -6.301 1.009 1.00 0.00 H new ATOM 0 HG2 LYS A 50 9.072 -8.625 0.300 1.00 0.00 H new ATOM 0 HG3 LYS A 50 8.506 -8.181 -1.298 1.00 0.00 H new ATOM 0 HD2 LYS A 50 10.656 -7.282 -1.306 1.00 0.00 H new ATOM 0 HD3 LYS A 50 9.701 -5.891 -0.834 1.00 0.00 H new ATOM 0 HE2 LYS A 50 10.254 -6.207 1.511 1.00 0.00 H new ATOM 0 HE3 LYS A 50 10.997 -7.760 1.185 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 12.655 -6.032 1.448 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 12.696 -6.638 -0.138 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 11.975 -5.134 0.178 1.00 0.00 H new ATOM 773 N LYS A 51 5.994 -7.588 3.308 1.00 0.00 N ATOM 774 CA LYS A 51 5.332 -6.922 4.423 1.00 0.00 C ATOM 775 C LYS A 51 6.232 -5.850 5.029 1.00 0.00 C ATOM 776 O LYS A 51 7.457 -5.951 4.975 1.00 0.00 O ATOM 777 CB LYS A 51 4.944 -7.943 5.495 1.00 0.00 C ATOM 778 CG LYS A 51 3.541 -8.500 5.326 1.00 0.00 C ATOM 779 CD LYS A 51 3.186 -9.468 6.442 1.00 0.00 C ATOM 780 CE LYS A 51 2.211 -10.534 5.967 1.00 0.00 C ATOM 781 NZ LYS A 51 0.876 -9.959 5.641 1.00 0.00 N ATOM 0 H LYS A 51 6.533 -8.413 3.570 1.00 0.00 H new ATOM 0 HA LYS A 51 4.430 -6.442 4.043 1.00 0.00 H new ATOM 0 HB2 LYS A 51 5.658 -8.767 5.475 1.00 0.00 H new ATOM 0 HB3 LYS A 51 5.024 -7.475 6.476 1.00 0.00 H new ATOM 0 HG2 LYS A 51 2.823 -7.680 5.312 1.00 0.00 H new ATOM 0 HG3 LYS A 51 3.464 -9.008 4.365 1.00 0.00 H new ATOM 0 HD2 LYS A 51 4.093 -9.944 6.815 1.00 0.00 H new ATOM 0 HD3 LYS A 51 2.748 -8.919 7.276 1.00 0.00 H new ATOM 0 HE2 LYS A 51 2.617 -11.031 5.086 1.00 0.00 H new ATOM 0 HE3 LYS A 51 2.100 -11.295 6.740 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 0.212 -10.728 5.419 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 0.522 -9.420 6.457 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 0.961 -9.327 4.819 1.00 0.00 H new ATOM 795 N GLY A 52 5.616 -4.824 5.608 1.00 0.00 N ATOM 796 CA GLY A 52 6.377 -3.749 6.217 1.00 0.00 C ATOM 797 C GLY A 52 5.508 -2.569 6.603 1.00 0.00 C ATOM 798 O GLY A 52 4.288 -2.605 6.433 1.00 0.00 O ATOM 0 H GLY A 52 4.603 -4.718 5.666 1.00 0.00 H new ATOM 0 HA2 GLY A 52 6.887 -4.126 7.104 1.00 0.00 H new ATOM 0 HA3 GLY A 52 7.149 -3.416 5.523 1.00 0.00 H new ATOM 802 N HIS A 53 6.135 -1.519 7.124 1.00 0.00 N ATOM 803 CA HIS A 53 5.410 -0.323 7.536 1.00 0.00 C ATOM 804 C HIS A 53 5.514 0.768 6.475 1.00 0.00 C ATOM 805 O HIS A 53 6.605 1.086 6.002 1.00 0.00 O ATOM 806 CB HIS A 53 5.951 0.193 8.870 1.00 0.00 C ATOM 807 CG HIS A 53 5.789 -0.779 9.998 1.00 0.00 C ATOM 808 ND1 HIS A 53 6.779 -1.660 10.380 1.00 0.00 N ATOM 809 CD2 HIS A 53 4.746 -1.004 10.830 1.00 0.00 C ATOM 810 CE1 HIS A 53 6.351 -2.386 11.397 1.00 0.00 C ATOM 811 NE2 HIS A 53 5.119 -2.008 11.690 1.00 0.00 N ATOM 0 H HIS A 53 7.143 -1.472 7.271 1.00 0.00 H new ATOM 0 HA HIS A 53 4.360 -0.588 7.657 1.00 0.00 H new ATOM 0 HB2 HIS A 53 7.008 0.432 8.756 1.00 0.00 H new ATOM 0 HB3 HIS A 53 5.440 1.122 9.125 1.00 0.00 H new ATOM 0 HD1 HIS A 53 7.698 -1.739 9.945 1.00 0.00 H new ATOM 0 HD2 HIS A 53 3.796 -0.490 10.820 1.00 0.00 H new ATOM 0 HE1 HIS A 53 6.912 -3.157 11.903 1.00 0.00 H new ATOM 820 N PHE A 54 4.372 1.338 6.105 1.00 0.00 N ATOM 821 CA PHE A 54 4.335 2.392 5.098 1.00 0.00 C ATOM 822 C PHE A 54 3.458 3.553 5.558 1.00 0.00 C ATOM 823 O PHE A 54 2.557 3.395 6.383 1.00 0.00 O ATOM 824 CB PHE A 54 3.813 1.840 3.770 1.00 0.00 C ATOM 825 CG PHE A 54 2.585 0.988 3.916 1.00 0.00 C ATOM 826 CD1 PHE A 54 1.324 1.559 3.904 1.00 0.00 C ATOM 827 CD2 PHE A 54 2.693 -0.386 4.064 1.00 0.00 C ATOM 828 CE1 PHE A 54 0.192 0.778 4.038 1.00 0.00 C ATOM 829 CE2 PHE A 54 1.565 -1.173 4.198 1.00 0.00 C ATOM 830 CZ PHE A 54 0.313 -0.590 4.186 1.00 0.00 C ATOM 0 H PHE A 54 3.460 1.088 6.487 1.00 0.00 H new ATOM 0 HA PHE A 54 5.351 2.760 4.956 1.00 0.00 H new ATOM 0 HB2 PHE A 54 3.591 2.672 3.102 1.00 0.00 H new ATOM 0 HB3 PHE A 54 4.599 1.252 3.296 1.00 0.00 H new ATOM 0 HD1 PHE A 54 1.224 2.628 3.788 1.00 0.00 H new ATOM 0 HD2 PHE A 54 3.670 -0.847 4.075 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -0.786 1.236 4.027 1.00 0.00 H new ATOM 0 HE2 PHE A 54 1.662 -2.243 4.312 1.00 0.00 H new ATOM 0 HZ PHE A 54 -0.570 -1.203 4.292 1.00 0.00 H new ATOM 840 N PRO A 55 3.727 4.749 5.014 1.00 0.00 N ATOM 841 CA PRO A 55 2.974 5.961 5.354 1.00 0.00 C ATOM 842 C PRO A 55 1.548 5.927 4.815 1.00 0.00 C ATOM 843 O PRO A 55 1.315 5.533 3.673 1.00 0.00 O ATOM 844 CB PRO A 55 3.775 7.077 4.678 1.00 0.00 C ATOM 845 CG PRO A 55 4.484 6.406 3.552 1.00 0.00 C ATOM 846 CD PRO A 55 4.786 5.011 4.026 1.00 0.00 C ATOM 0 HA PRO A 55 2.868 6.087 6.432 1.00 0.00 H new ATOM 0 HB2 PRO A 55 3.121 7.871 4.317 1.00 0.00 H new ATOM 0 HB3 PRO A 55 4.479 7.535 5.372 1.00 0.00 H new ATOM 0 HG2 PRO A 55 3.864 6.388 2.656 1.00 0.00 H new ATOM 0 HG3 PRO A 55 5.400 6.938 3.295 1.00 0.00 H new ATOM 0 HD2 PRO A 55 4.757 4.293 3.206 1.00 0.00 H new ATOM 0 HD3 PRO A 55 5.778 4.945 4.473 1.00 0.00 H new ATOM 854 N ALA A 56 0.597 6.343 5.645 1.00 0.00 N ATOM 855 CA ALA A 56 -0.806 6.362 5.250 1.00 0.00 C ATOM 856 C ALA A 56 -1.079 7.479 4.249 1.00 0.00 C ATOM 857 O ALA A 56 -1.757 7.272 3.243 1.00 0.00 O ATOM 858 CB ALA A 56 -1.696 6.519 6.474 1.00 0.00 C ATOM 0 H ALA A 56 0.773 6.671 6.595 1.00 0.00 H new ATOM 0 HA ALA A 56 -1.035 5.412 4.767 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -2.741 6.532 6.165 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -1.529 5.684 7.155 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -1.456 7.454 6.981 1.00 0.00 H new ATOM 864 N ALA A 57 -0.549 8.664 4.532 1.00 0.00 N ATOM 865 CA ALA A 57 -0.734 9.814 3.655 1.00 0.00 C ATOM 866 C ALA A 57 -0.372 9.469 2.214 1.00 0.00 C ATOM 867 O ALA A 57 -0.743 10.184 1.283 1.00 0.00 O ATOM 868 CB ALA A 57 0.098 10.990 4.144 1.00 0.00 C ATOM 0 H ALA A 57 0.012 8.853 5.362 1.00 0.00 H new ATOM 0 HA ALA A 57 -1.787 10.094 3.680 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -0.050 11.841 3.480 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -0.211 11.260 5.154 1.00 0.00 H new ATOM 0 HB3 ALA A 57 1.152 10.713 4.149 1.00 0.00 H new ATOM 874 N TYR A 58 0.355 8.372 2.039 1.00 0.00 N ATOM 875 CA TYR A 58 0.771 7.935 0.711 1.00 0.00 C ATOM 876 C TYR A 58 -0.273 7.011 0.090 1.00 0.00 C ATOM 877 O TYR A 58 -0.533 7.068 -1.112 1.00 0.00 O ATOM 878 CB TYR A 58 2.121 7.220 0.786 1.00 0.00 C ATOM 879 CG TYR A 58 3.300 8.161 0.875 1.00 0.00 C ATOM 880 CD1 TYR A 58 3.431 9.043 1.941 1.00 0.00 C ATOM 881 CD2 TYR A 58 4.284 8.169 -0.106 1.00 0.00 C ATOM 882 CE1 TYR A 58 4.506 9.906 2.026 1.00 0.00 C ATOM 883 CE2 TYR A 58 5.364 9.026 -0.027 1.00 0.00 C ATOM 884 CZ TYR A 58 5.471 9.893 1.040 1.00 0.00 C ATOM 885 OH TYR A 58 6.544 10.750 1.121 1.00 0.00 O ATOM 0 H TYR A 58 0.669 7.769 2.799 1.00 0.00 H new ATOM 0 HA TYR A 58 0.870 8.818 0.080 1.00 0.00 H new ATOM 0 HB2 TYR A 58 2.126 6.561 1.655 1.00 0.00 H new ATOM 0 HB3 TYR A 58 2.237 6.588 -0.094 1.00 0.00 H new ATOM 0 HD1 TYR A 58 2.679 9.054 2.716 1.00 0.00 H new ATOM 0 HD2 TYR A 58 4.203 7.493 -0.945 1.00 0.00 H new ATOM 0 HE1 TYR A 58 4.591 10.587 2.860 1.00 0.00 H new ATOM 0 HE2 TYR A 58 6.121 9.017 -0.797 1.00 0.00 H new ATOM 0 HH TYR A 58 7.131 10.613 0.349 1.00 0.00 H new ATOM 895 N VAL A 59 -0.870 6.161 0.920 1.00 0.00 N ATOM 896 CA VAL A 59 -1.887 5.226 0.455 1.00 0.00 C ATOM 897 C VAL A 59 -3.278 5.656 0.907 1.00 0.00 C ATOM 898 O VAL A 59 -3.465 6.086 2.045 1.00 0.00 O ATOM 899 CB VAL A 59 -1.612 3.799 0.965 1.00 0.00 C ATOM 900 CG1 VAL A 59 -0.206 3.358 0.587 1.00 0.00 C ATOM 901 CG2 VAL A 59 -1.818 3.722 2.470 1.00 0.00 C ATOM 0 H VAL A 59 -0.667 6.101 1.918 1.00 0.00 H new ATOM 0 HA VAL A 59 -1.845 5.229 -0.634 1.00 0.00 H new ATOM 0 HB VAL A 59 -2.320 3.120 0.490 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -0.030 2.347 0.956 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -0.100 3.372 -0.498 1.00 0.00 H new ATOM 0 HG13 VAL A 59 0.521 4.038 1.032 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -1.619 2.707 2.813 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -1.136 4.413 2.966 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -2.846 3.992 2.711 1.00 0.00 H new ATOM 911 N GLU A 60 -4.250 5.538 0.008 1.00 0.00 N ATOM 912 CA GLU A 60 -5.624 5.915 0.315 1.00 0.00 C ATOM 913 C GLU A 60 -6.510 4.681 0.454 1.00 0.00 C ATOM 914 O GLU A 60 -6.523 3.814 -0.419 1.00 0.00 O ATOM 915 CB GLU A 60 -6.179 6.836 -0.774 1.00 0.00 C ATOM 916 CG GLU A 60 -7.630 7.230 -0.556 1.00 0.00 C ATOM 917 CD GLU A 60 -7.778 8.416 0.378 1.00 0.00 C ATOM 918 OE1 GLU A 60 -7.629 9.564 -0.090 1.00 0.00 O ATOM 919 OE2 GLU A 60 -8.043 8.195 1.579 1.00 0.00 O ATOM 0 H GLU A 60 -4.111 5.184 -0.939 1.00 0.00 H new ATOM 0 HA GLU A 60 -5.623 6.448 1.266 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -5.569 7.738 -0.821 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -6.087 6.339 -1.740 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -8.086 7.470 -1.517 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -8.176 6.380 -0.147 1.00 0.00 H new ATOM 926 N GLU A 61 -7.247 4.609 1.558 1.00 0.00 N ATOM 927 CA GLU A 61 -8.135 3.480 1.811 1.00 0.00 C ATOM 928 C GLU A 61 -9.179 3.350 0.705 1.00 0.00 C ATOM 929 O GLU A 61 -9.793 4.336 0.297 1.00 0.00 O ATOM 930 CB GLU A 61 -8.828 3.642 3.165 1.00 0.00 C ATOM 931 CG GLU A 61 -9.165 2.321 3.837 1.00 0.00 C ATOM 932 CD GLU A 61 -10.140 2.485 4.988 1.00 0.00 C ATOM 933 OE1 GLU A 61 -11.086 3.288 4.855 1.00 0.00 O ATOM 934 OE2 GLU A 61 -9.956 1.808 6.021 1.00 0.00 O ATOM 0 H GLU A 61 -7.247 5.318 2.291 1.00 0.00 H new ATOM 0 HA GLU A 61 -7.532 2.572 1.826 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -8.185 4.223 3.826 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -9.745 4.215 3.028 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -9.590 1.640 3.099 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -8.248 1.860 4.205 1.00 0.00 H new ATOM 941 N LEU A 62 -9.373 2.127 0.225 1.00 0.00 N ATOM 942 CA LEU A 62 -10.342 1.866 -0.834 1.00 0.00 C ATOM 943 C LEU A 62 -11.433 0.915 -0.352 1.00 0.00 C ATOM 944 O LEU A 62 -11.220 0.083 0.531 1.00 0.00 O ATOM 945 CB LEU A 62 -9.642 1.277 -2.060 1.00 0.00 C ATOM 946 CG LEU A 62 -8.575 2.159 -2.710 1.00 0.00 C ATOM 947 CD1 LEU A 62 -7.863 1.402 -3.821 1.00 0.00 C ATOM 948 CD2 LEU A 62 -9.196 3.440 -3.247 1.00 0.00 C ATOM 0 H LEU A 62 -8.873 1.300 0.552 1.00 0.00 H new ATOM 0 HA LEU A 62 -10.806 2.813 -1.108 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -9.179 0.334 -1.771 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -10.399 1.044 -2.809 1.00 0.00 H new ATOM 0 HG LEU A 62 -7.840 2.427 -1.951 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -7.107 2.045 -4.273 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -7.385 0.514 -3.408 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -8.586 1.104 -4.580 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -8.422 4.055 -3.706 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -9.952 3.193 -3.992 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -9.659 3.991 -2.428 1.00 0.00 H new ATOM 960 N PRO A 63 -12.629 1.036 -0.946 1.00 0.00 N ATOM 961 CA PRO A 63 -13.776 0.194 -0.595 1.00 0.00 C ATOM 962 C PRO A 63 -13.592 -1.252 -1.042 1.00 0.00 C ATOM 963 O PRO A 63 -13.848 -2.185 -0.281 1.00 0.00 O ATOM 964 CB PRO A 63 -14.938 0.843 -1.351 1.00 0.00 C ATOM 965 CG PRO A 63 -14.298 1.544 -2.499 1.00 0.00 C ATOM 966 CD PRO A 63 -12.955 2.005 -2.005 1.00 0.00 C ATOM 0 HA PRO A 63 -13.927 0.141 0.483 1.00 0.00 H new ATOM 0 HB2 PRO A 63 -15.654 0.096 -1.693 1.00 0.00 H new ATOM 0 HB3 PRO A 63 -15.484 1.541 -0.715 1.00 0.00 H new ATOM 0 HG2 PRO A 63 -14.191 0.876 -3.354 1.00 0.00 H new ATOM 0 HG3 PRO A 63 -14.904 2.388 -2.828 1.00 0.00 H new ATOM 0 HD2 PRO A 63 -12.210 1.996 -2.800 1.00 0.00 H new ATOM 0 HD3 PRO A 63 -12.997 3.023 -1.619 1.00 0.00 H new