USER MOD reduce.3.24.130724 H: found=0, std=0, add=450, rem=0, adj=7 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 Single : A 10 CYS SG : rot -31:sc= 0.0536 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= 0.206 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 GLN : amide:sc= -0.503 K(o=-0.5,f=-1) USER MOD Single : A 25 ASN : amide:sc= -1.97! X(o=-2!,f=-1.9) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 HIS : no HD1:sc= -0.948 K(o=-0.95,f=-0.11) USER MOD Single : A 37 LYS NZ :NH3+ 142:sc= -1.44 (180deg=-3.2!) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot 180:sc= 0.00493 USER MOD Single : A 48 ASN : amide:sc= -0.0804 K(o=-0.08,f=-1) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ -131:sc= 0 (180deg=-0.0563) USER MOD Single : A 53 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -9.116 -8.057 6.090 1.00 0.00 N ATOM 60 CA GLY A 7 -8.106 -7.051 5.818 1.00 0.00 C ATOM 61 C GLY A 7 -8.585 -5.998 4.838 1.00 0.00 C ATOM 62 O GLY A 7 -9.243 -6.316 3.848 1.00 0.00 O ATOM 0 HA2 GLY A 7 -7.817 -6.569 6.752 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.214 -7.535 5.420 1.00 0.00 H new ATOM 66 N ARG A 8 -8.257 -4.741 5.116 1.00 0.00 N ATOM 67 CA ARG A 8 -8.661 -3.637 4.252 1.00 0.00 C ATOM 68 C ARG A 8 -7.663 -3.444 3.114 1.00 0.00 C ATOM 69 O ARG A 8 -6.557 -3.986 3.145 1.00 0.00 O ATOM 70 CB ARG A 8 -8.782 -2.346 5.063 1.00 0.00 C ATOM 71 CG ARG A 8 -9.683 -2.473 6.280 1.00 0.00 C ATOM 72 CD ARG A 8 -11.124 -2.751 5.880 1.00 0.00 C ATOM 73 NE ARG A 8 -12.010 -2.821 7.039 1.00 0.00 N ATOM 74 CZ ARG A 8 -13.324 -2.992 6.950 1.00 0.00 C ATOM 75 NH1 ARG A 8 -13.902 -3.109 5.762 1.00 0.00 N ATOM 76 NH2 ARG A 8 -14.064 -3.046 8.050 1.00 0.00 N ATOM 0 H ARG A 8 -7.713 -4.461 5.932 1.00 0.00 H new ATOM 0 HA ARG A 8 -9.633 -3.881 3.822 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -7.789 -2.037 5.388 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -9.167 -1.556 4.418 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -9.320 -3.277 6.920 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -9.637 -1.555 6.865 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -11.471 -1.968 5.206 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -11.173 -3.690 5.329 1.00 0.00 H new ATOM 0 HE ARG A 8 -11.597 -2.734 7.968 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -13.337 -3.068 4.914 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -14.911 -3.240 5.697 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -13.624 -2.956 8.966 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -15.073 -3.177 7.980 1.00 0.00 H new ATOM 90 N LEU A 9 -8.060 -2.670 2.110 1.00 0.00 N ATOM 91 CA LEU A 9 -7.201 -2.406 0.961 1.00 0.00 C ATOM 92 C LEU A 9 -6.960 -0.909 0.795 1.00 0.00 C ATOM 93 O LEU A 9 -7.649 -0.088 1.401 1.00 0.00 O ATOM 94 CB LEU A 9 -7.828 -2.977 -0.311 1.00 0.00 C ATOM 95 CG LEU A 9 -7.794 -4.500 -0.452 1.00 0.00 C ATOM 96 CD1 LEU A 9 -6.364 -4.987 -0.626 1.00 0.00 C ATOM 97 CD2 LEU A 9 -8.440 -5.161 0.756 1.00 0.00 C ATOM 0 H LEU A 9 -8.972 -2.214 2.068 1.00 0.00 H new ATOM 0 HA LEU A 9 -6.242 -2.893 1.136 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -8.867 -2.651 -0.358 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -7.318 -2.541 -1.170 1.00 0.00 H new ATOM 0 HG LEU A 9 -8.362 -4.777 -1.340 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -6.359 -6.073 -0.725 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -5.934 -4.539 -1.522 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.773 -4.699 0.244 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -8.407 -6.244 0.639 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -7.899 -4.877 1.659 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -9.477 -4.836 0.837 1.00 0.00 H new ATOM 109 N CYS A 10 -5.980 -0.561 -0.031 1.00 0.00 N ATOM 110 CA CYS A 10 -5.648 0.837 -0.278 1.00 0.00 C ATOM 111 C CYS A 10 -4.728 0.972 -1.487 1.00 0.00 C ATOM 112 O CYS A 10 -4.048 0.021 -1.873 1.00 0.00 O ATOM 113 CB CYS A 10 -4.984 1.452 0.955 1.00 0.00 C ATOM 114 SG CYS A 10 -3.442 0.644 1.442 1.00 0.00 S ATOM 0 H CYS A 10 -5.401 -1.228 -0.541 1.00 0.00 H new ATOM 0 HA CYS A 10 -6.574 1.373 -0.487 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -4.784 2.505 0.759 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -5.683 1.410 1.790 1.00 0.00 H new ATOM 0 HG CYS A 10 -3.492 -0.615 1.123 1.00 0.00 H new ATOM 120 N LYS A 11 -4.711 2.160 -2.082 1.00 0.00 N ATOM 121 CA LYS A 11 -3.875 2.422 -3.247 1.00 0.00 C ATOM 122 C LYS A 11 -2.807 3.462 -2.928 1.00 0.00 C ATOM 123 O LYS A 11 -3.094 4.494 -2.323 1.00 0.00 O ATOM 124 CB LYS A 11 -4.734 2.900 -4.420 1.00 0.00 C ATOM 125 CG LYS A 11 -3.927 3.487 -5.565 1.00 0.00 C ATOM 126 CD LYS A 11 -4.740 3.547 -6.847 1.00 0.00 C ATOM 127 CE LYS A 11 -5.911 4.509 -6.720 1.00 0.00 C ATOM 128 NZ LYS A 11 -6.352 5.025 -8.046 1.00 0.00 N ATOM 0 H LYS A 11 -5.268 2.958 -1.776 1.00 0.00 H new ATOM 0 HA LYS A 11 -3.379 1.492 -3.523 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.323 2.062 -4.794 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.439 3.650 -4.061 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -3.592 4.489 -5.299 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.033 2.885 -5.728 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.099 3.859 -7.671 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.111 2.551 -7.091 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.744 4.004 -6.231 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.626 5.345 -6.081 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -7.152 5.677 -7.916 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.565 5.529 -8.502 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.648 4.230 -8.647 1.00 0.00 H new ATOM 142 N ALA A 12 -1.574 3.185 -3.341 1.00 0.00 N ATOM 143 CA ALA A 12 -0.464 4.099 -3.102 1.00 0.00 C ATOM 144 C ALA A 12 -0.498 5.270 -4.077 1.00 0.00 C ATOM 145 O ALA A 12 -0.195 5.115 -5.261 1.00 0.00 O ATOM 146 CB ALA A 12 0.861 3.359 -3.209 1.00 0.00 C ATOM 0 H ALA A 12 -1.319 2.334 -3.843 1.00 0.00 H new ATOM 0 HA ALA A 12 -0.565 4.498 -2.093 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.681 4.054 -3.028 1.00 0.00 H new ATOM 0 HB2 ALA A 12 0.892 2.560 -2.468 1.00 0.00 H new ATOM 0 HB3 ALA A 12 0.960 2.933 -4.207 1.00 0.00 H new ATOM 152 N LEU A 13 -0.870 6.442 -3.574 1.00 0.00 N ATOM 153 CA LEU A 13 -0.944 7.641 -4.402 1.00 0.00 C ATOM 154 C LEU A 13 0.449 8.107 -4.812 1.00 0.00 C ATOM 155 O LEU A 13 0.667 8.516 -5.953 1.00 0.00 O ATOM 156 CB LEU A 13 -1.667 8.760 -3.649 1.00 0.00 C ATOM 157 CG LEU A 13 -3.040 8.406 -3.078 1.00 0.00 C ATOM 158 CD1 LEU A 13 -3.578 9.550 -2.233 1.00 0.00 C ATOM 159 CD2 LEU A 13 -4.012 8.066 -4.198 1.00 0.00 C ATOM 0 H LEU A 13 -1.125 6.588 -2.597 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.505 7.396 -5.304 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -1.029 9.090 -2.829 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.784 9.608 -4.324 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.931 7.529 -2.439 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -4.556 9.280 -1.835 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -2.893 9.747 -1.409 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -3.671 10.445 -2.849 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -4.984 7.817 -3.773 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.116 8.924 -4.863 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.633 7.214 -4.762 1.00 0.00 H new ATOM 171 N TYR A 14 1.389 8.041 -3.876 1.00 0.00 N ATOM 172 CA TYR A 14 2.762 8.456 -4.140 1.00 0.00 C ATOM 173 C TYR A 14 3.739 7.318 -3.858 1.00 0.00 C ATOM 174 O TYR A 14 3.617 6.615 -2.855 1.00 0.00 O ATOM 175 CB TYR A 14 3.121 9.674 -3.288 1.00 0.00 C ATOM 176 CG TYR A 14 1.996 10.675 -3.159 1.00 0.00 C ATOM 177 CD1 TYR A 14 0.902 10.419 -2.341 1.00 0.00 C ATOM 178 CD2 TYR A 14 2.027 11.879 -3.853 1.00 0.00 C ATOM 179 CE1 TYR A 14 -0.129 11.331 -2.220 1.00 0.00 C ATOM 180 CE2 TYR A 14 1.001 12.797 -3.737 1.00 0.00 C ATOM 181 CZ TYR A 14 -0.074 12.518 -2.920 1.00 0.00 C ATOM 182 OH TYR A 14 -1.098 13.430 -2.801 1.00 0.00 O ATOM 0 H TYR A 14 1.226 7.704 -2.927 1.00 0.00 H new ATOM 0 HA TYR A 14 2.838 8.723 -5.194 1.00 0.00 H new ATOM 0 HB2 TYR A 14 3.413 9.338 -2.293 1.00 0.00 H new ATOM 0 HB3 TYR A 14 3.989 10.169 -3.724 1.00 0.00 H new ATOM 0 HD1 TYR A 14 0.857 9.491 -1.790 1.00 0.00 H new ATOM 0 HD2 TYR A 14 2.868 12.101 -4.494 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.973 11.116 -1.581 1.00 0.00 H new ATOM 0 HE2 TYR A 14 1.041 13.728 -4.283 1.00 0.00 H new ATOM 0 HH TYR A 14 -0.905 14.213 -3.358 1.00 0.00 H new ATOM 192 N SER A 15 4.708 7.144 -4.751 1.00 0.00 N ATOM 193 CA SER A 15 5.705 6.091 -4.601 1.00 0.00 C ATOM 194 C SER A 15 6.604 6.360 -3.399 1.00 0.00 C ATOM 195 O SER A 15 7.240 7.410 -3.307 1.00 0.00 O ATOM 196 CB SER A 15 6.552 5.977 -5.870 1.00 0.00 C ATOM 197 OG SER A 15 7.127 7.227 -6.213 1.00 0.00 O ATOM 0 H SER A 15 4.824 7.719 -5.586 1.00 0.00 H new ATOM 0 HA SER A 15 5.181 5.150 -4.436 1.00 0.00 H new ATOM 0 HB2 SER A 15 7.340 5.239 -5.720 1.00 0.00 H new ATOM 0 HB3 SER A 15 5.933 5.619 -6.693 1.00 0.00 H new ATOM 0 HG SER A 15 7.417 7.688 -5.398 1.00 0.00 H new ATOM 203 N PHE A 16 6.651 5.404 -2.477 1.00 0.00 N ATOM 204 CA PHE A 16 7.470 5.537 -1.278 1.00 0.00 C ATOM 205 C PHE A 16 8.731 4.684 -1.384 1.00 0.00 C ATOM 206 O PHE A 16 8.686 3.549 -1.858 1.00 0.00 O ATOM 207 CB PHE A 16 6.669 5.131 -0.039 1.00 0.00 C ATOM 208 CG PHE A 16 7.390 5.392 1.252 1.00 0.00 C ATOM 209 CD1 PHE A 16 7.664 6.688 1.658 1.00 0.00 C ATOM 210 CD2 PHE A 16 7.793 4.341 2.060 1.00 0.00 C ATOM 211 CE1 PHE A 16 8.327 6.931 2.847 1.00 0.00 C ATOM 212 CE2 PHE A 16 8.455 4.578 3.250 1.00 0.00 C ATOM 213 CZ PHE A 16 8.724 5.875 3.643 1.00 0.00 C ATOM 0 H PHE A 16 6.131 4.528 -2.537 1.00 0.00 H new ATOM 0 HA PHE A 16 7.765 6.582 -1.184 1.00 0.00 H new ATOM 0 HB2 PHE A 16 5.723 5.673 -0.034 1.00 0.00 H new ATOM 0 HB3 PHE A 16 6.428 4.070 -0.103 1.00 0.00 H new ATOM 0 HD1 PHE A 16 7.356 7.518 1.039 1.00 0.00 H new ATOM 0 HD2 PHE A 16 7.588 3.325 1.757 1.00 0.00 H new ATOM 0 HE1 PHE A 16 8.534 7.946 3.153 1.00 0.00 H new ATOM 0 HE2 PHE A 16 8.762 3.750 3.872 1.00 0.00 H new ATOM 0 HZ PHE A 16 9.244 6.062 4.571 1.00 0.00 H new ATOM 223 N GLN A 17 9.854 5.240 -0.940 1.00 0.00 N ATOM 224 CA GLN A 17 11.127 4.531 -0.986 1.00 0.00 C ATOM 225 C GLN A 17 11.559 4.097 0.411 1.00 0.00 C ATOM 226 O GLN A 17 12.131 4.883 1.166 1.00 0.00 O ATOM 227 CB GLN A 17 12.205 5.416 -1.614 1.00 0.00 C ATOM 228 CG GLN A 17 13.464 4.658 -2.003 1.00 0.00 C ATOM 229 CD GLN A 17 14.446 5.515 -2.777 1.00 0.00 C ATOM 230 OE1 GLN A 17 14.233 5.816 -3.952 1.00 0.00 O ATOM 231 NE2 GLN A 17 15.529 5.915 -2.121 1.00 0.00 N ATOM 0 H GLN A 17 9.908 6.179 -0.545 1.00 0.00 H new ATOM 0 HA GLN A 17 10.996 3.640 -1.599 1.00 0.00 H new ATOM 0 HB2 GLN A 17 11.795 5.901 -2.500 1.00 0.00 H new ATOM 0 HB3 GLN A 17 12.469 6.206 -0.911 1.00 0.00 H new ATOM 0 HG2 GLN A 17 13.949 4.280 -1.103 1.00 0.00 H new ATOM 0 HG3 GLN A 17 13.190 3.792 -2.605 1.00 0.00 H new ATOM 0 HE21 GLN A 17 15.666 5.642 -1.148 1.00 0.00 H new ATOM 0 HE22 GLN A 17 16.224 6.495 -2.590 1.00 0.00 H new ATOM 240 N ALA A 18 11.282 2.842 0.747 1.00 0.00 N ATOM 241 CA ALA A 18 11.643 2.303 2.053 1.00 0.00 C ATOM 242 C ALA A 18 13.152 2.359 2.271 1.00 0.00 C ATOM 243 O ALA A 18 13.899 1.554 1.714 1.00 0.00 O ATOM 244 CB ALA A 18 11.140 0.874 2.191 1.00 0.00 C ATOM 0 H ALA A 18 10.809 2.179 0.133 1.00 0.00 H new ATOM 0 HA ALA A 18 11.169 2.918 2.817 1.00 0.00 H new ATOM 0 HB1 ALA A 18 11.416 0.484 3.171 1.00 0.00 H new ATOM 0 HB2 ALA A 18 10.055 0.859 2.087 1.00 0.00 H new ATOM 0 HB3 ALA A 18 11.588 0.254 1.414 1.00 0.00 H new ATOM 250 N ARG A 19 13.592 3.314 3.083 1.00 0.00 N ATOM 251 CA ARG A 19 15.012 3.475 3.373 1.00 0.00 C ATOM 252 C ARG A 19 15.640 2.143 3.771 1.00 0.00 C ATOM 253 O ARG A 19 16.737 1.806 3.325 1.00 0.00 O ATOM 254 CB ARG A 19 15.213 4.500 4.490 1.00 0.00 C ATOM 255 CG ARG A 19 14.931 5.931 4.062 1.00 0.00 C ATOM 256 CD ARG A 19 15.400 6.929 5.109 1.00 0.00 C ATOM 257 NE ARG A 19 15.799 8.201 4.513 1.00 0.00 N ATOM 258 CZ ARG A 19 16.822 8.332 3.676 1.00 0.00 C ATOM 259 NH1 ARG A 19 17.546 7.274 3.338 1.00 0.00 N ATOM 260 NH2 ARG A 19 17.122 9.523 3.175 1.00 0.00 N ATOM 0 H ARG A 19 12.986 3.988 3.552 1.00 0.00 H new ATOM 0 HA ARG A 19 15.504 3.833 2.468 1.00 0.00 H new ATOM 0 HB2 ARG A 19 14.563 4.245 5.327 1.00 0.00 H new ATOM 0 HB3 ARG A 19 16.239 4.434 4.852 1.00 0.00 H new ATOM 0 HG2 ARG A 19 15.431 6.134 3.115 1.00 0.00 H new ATOM 0 HG3 ARG A 19 13.862 6.057 3.891 1.00 0.00 H new ATOM 0 HD2 ARG A 19 14.600 7.101 5.829 1.00 0.00 H new ATOM 0 HD3 ARG A 19 16.240 6.508 5.661 1.00 0.00 H new ATOM 0 HE ARG A 19 15.263 9.035 4.753 1.00 0.00 H new ATOM 0 HH11 ARG A 19 17.318 6.357 3.721 1.00 0.00 H new ATOM 0 HH12 ARG A 19 18.331 7.378 2.695 1.00 0.00 H new ATOM 0 HH21 ARG A 19 16.567 10.339 3.432 1.00 0.00 H new ATOM 0 HH22 ARG A 19 17.908 9.623 2.532 1.00 0.00 H new ATOM 274 N GLN A 20 14.938 1.391 4.613 1.00 0.00 N ATOM 275 CA GLN A 20 15.428 0.097 5.072 1.00 0.00 C ATOM 276 C GLN A 20 14.336 -0.963 4.977 1.00 0.00 C ATOM 277 O GLN A 20 13.216 -0.678 4.555 1.00 0.00 O ATOM 278 CB GLN A 20 15.932 0.200 6.512 1.00 0.00 C ATOM 279 CG GLN A 20 15.057 1.069 7.402 1.00 0.00 C ATOM 280 CD GLN A 20 15.822 1.669 8.565 1.00 0.00 C ATOM 281 OE1 GLN A 20 16.577 0.979 9.249 1.00 0.00 O ATOM 282 NE2 GLN A 20 15.630 2.963 8.795 1.00 0.00 N ATOM 0 H GLN A 20 14.028 1.656 4.991 1.00 0.00 H new ATOM 0 HA GLN A 20 16.254 -0.200 4.426 1.00 0.00 H new ATOM 0 HB2 GLN A 20 15.991 -0.801 6.940 1.00 0.00 H new ATOM 0 HB3 GLN A 20 16.944 0.604 6.506 1.00 0.00 H new ATOM 0 HG2 GLN A 20 14.622 1.871 6.806 1.00 0.00 H new ATOM 0 HG3 GLN A 20 14.229 0.472 7.786 1.00 0.00 H new ATOM 0 HE21 GLN A 20 14.995 3.497 8.203 1.00 0.00 H new ATOM 0 HE22 GLN A 20 16.118 3.422 9.564 1.00 0.00 H new ATOM 291 N ASP A 21 14.671 -2.187 5.372 1.00 0.00 N ATOM 292 CA ASP A 21 13.719 -3.290 5.332 1.00 0.00 C ATOM 293 C ASP A 21 12.549 -3.033 6.277 1.00 0.00 C ATOM 294 O ASP A 21 11.441 -3.522 6.057 1.00 0.00 O ATOM 295 CB ASP A 21 14.410 -4.603 5.704 1.00 0.00 C ATOM 296 CG ASP A 21 13.442 -5.633 6.251 1.00 0.00 C ATOM 297 OD1 ASP A 21 12.806 -6.339 5.441 1.00 0.00 O ATOM 298 OD2 ASP A 21 13.322 -5.734 7.490 1.00 0.00 O ATOM 0 H ASP A 21 15.595 -2.440 5.723 1.00 0.00 H new ATOM 0 HA ASP A 21 13.333 -3.366 4.316 1.00 0.00 H new ATOM 0 HB2 ASP A 21 14.909 -5.009 4.824 1.00 0.00 H new ATOM 0 HB3 ASP A 21 15.183 -4.405 6.446 1.00 0.00 H new ATOM 303 N ASP A 22 12.803 -2.262 7.329 1.00 0.00 N ATOM 304 CA ASP A 22 11.772 -1.940 8.308 1.00 0.00 C ATOM 305 C ASP A 22 10.526 -1.387 7.622 1.00 0.00 C ATOM 306 O ASP A 22 9.411 -1.838 7.884 1.00 0.00 O ATOM 307 CB ASP A 22 12.301 -0.926 9.324 1.00 0.00 C ATOM 308 CG ASP A 22 13.611 -1.364 9.949 1.00 0.00 C ATOM 309 OD1 ASP A 22 13.580 -2.247 10.832 1.00 0.00 O ATOM 310 OD2 ASP A 22 14.666 -0.824 9.557 1.00 0.00 O ATOM 0 H ASP A 22 13.715 -1.848 7.525 1.00 0.00 H new ATOM 0 HA ASP A 22 11.502 -2.858 8.830 1.00 0.00 H new ATOM 0 HB2 ASP A 22 12.440 0.037 8.833 1.00 0.00 H new ATOM 0 HB3 ASP A 22 11.558 -0.780 10.108 1.00 0.00 H new ATOM 315 N GLU A 23 10.724 -0.409 6.744 1.00 0.00 N ATOM 316 CA GLU A 23 9.616 0.205 6.023 1.00 0.00 C ATOM 317 C GLU A 23 9.258 -0.607 4.781 1.00 0.00 C ATOM 318 O GLU A 23 9.958 -1.554 4.422 1.00 0.00 O ATOM 319 CB GLU A 23 9.971 1.639 5.623 1.00 0.00 C ATOM 320 CG GLU A 23 10.032 2.601 6.798 1.00 0.00 C ATOM 321 CD GLU A 23 8.657 3.036 7.268 1.00 0.00 C ATOM 322 OE1 GLU A 23 8.063 3.924 6.620 1.00 0.00 O ATOM 323 OE2 GLU A 23 8.176 2.490 8.282 1.00 0.00 O ATOM 0 H GLU A 23 11.641 -0.025 6.515 1.00 0.00 H new ATOM 0 HA GLU A 23 8.751 0.224 6.686 1.00 0.00 H new ATOM 0 HB2 GLU A 23 10.935 1.637 5.115 1.00 0.00 H new ATOM 0 HB3 GLU A 23 9.234 2.000 4.906 1.00 0.00 H new ATOM 0 HG2 GLU A 23 10.561 2.126 7.624 1.00 0.00 H new ATOM 0 HG3 GLU A 23 10.610 3.480 6.513 1.00 0.00 H new ATOM 330 N LEU A 24 8.163 -0.229 4.130 1.00 0.00 N ATOM 331 CA LEU A 24 7.711 -0.922 2.929 1.00 0.00 C ATOM 332 C LEU A 24 7.676 0.026 1.734 1.00 0.00 C ATOM 333 O LEU A 24 7.076 1.099 1.798 1.00 0.00 O ATOM 334 CB LEU A 24 6.323 -1.525 3.156 1.00 0.00 C ATOM 335 CG LEU A 24 5.991 -2.772 2.336 1.00 0.00 C ATOM 336 CD1 LEU A 24 4.823 -3.523 2.956 1.00 0.00 C ATOM 337 CD2 LEU A 24 5.681 -2.396 0.895 1.00 0.00 C ATOM 0 H LEU A 24 7.572 0.553 4.414 1.00 0.00 H new ATOM 0 HA LEU A 24 8.418 -1.723 2.714 1.00 0.00 H new ATOM 0 HB2 LEU A 24 6.225 -1.773 4.213 1.00 0.00 H new ATOM 0 HB3 LEU A 24 5.577 -0.761 2.937 1.00 0.00 H new ATOM 0 HG LEU A 24 6.861 -3.428 2.340 1.00 0.00 H new ATOM 0 HD11 LEU A 24 4.601 -4.407 2.359 1.00 0.00 H new ATOM 0 HD12 LEU A 24 5.082 -3.826 3.970 1.00 0.00 H new ATOM 0 HD13 LEU A 24 3.947 -2.875 2.984 1.00 0.00 H new ATOM 0 HD21 LEU A 24 5.447 -3.296 0.326 1.00 0.00 H new ATOM 0 HD22 LEU A 24 4.827 -1.719 0.871 1.00 0.00 H new ATOM 0 HD23 LEU A 24 6.547 -1.903 0.453 1.00 0.00 H new ATOM 349 N ASN A 25 8.321 -0.378 0.645 1.00 0.00 N ATOM 350 CA ASN A 25 8.363 0.435 -0.565 1.00 0.00 C ATOM 351 C ASN A 25 7.031 0.374 -1.307 1.00 0.00 C ATOM 352 O ASN A 25 6.443 -0.697 -1.463 1.00 0.00 O ATOM 353 CB ASN A 25 9.493 -0.037 -1.483 1.00 0.00 C ATOM 354 CG ASN A 25 9.699 0.887 -2.667 1.00 0.00 C ATOM 355 OD1 ASN A 25 8.875 0.937 -3.581 1.00 0.00 O ATOM 356 ND2 ASN A 25 10.804 1.625 -2.657 1.00 0.00 N ATOM 0 H ASN A 25 8.822 -1.264 0.575 1.00 0.00 H new ATOM 0 HA ASN A 25 8.549 1.468 -0.273 1.00 0.00 H new ATOM 0 HB2 ASN A 25 10.419 -0.103 -0.911 1.00 0.00 H new ATOM 0 HB3 ASN A 25 9.269 -1.041 -1.844 1.00 0.00 H new ATOM 0 HD21 ASN A 25 10.997 2.265 -3.427 1.00 0.00 H new ATOM 0 HD22 ASN A 25 11.459 1.551 -1.879 1.00 0.00 H new ATOM 363 N LEU A 26 6.561 1.529 -1.764 1.00 0.00 N ATOM 364 CA LEU A 26 5.299 1.609 -2.491 1.00 0.00 C ATOM 365 C LEU A 26 5.499 2.250 -3.860 1.00 0.00 C ATOM 366 O LEU A 26 6.385 3.084 -4.042 1.00 0.00 O ATOM 367 CB LEU A 26 4.273 2.408 -1.685 1.00 0.00 C ATOM 368 CG LEU A 26 4.183 2.076 -0.196 1.00 0.00 C ATOM 369 CD1 LEU A 26 3.681 3.277 0.590 1.00 0.00 C ATOM 370 CD2 LEU A 26 3.277 0.874 0.029 1.00 0.00 C ATOM 0 H LEU A 26 7.035 2.424 -1.644 1.00 0.00 H new ATOM 0 HA LEU A 26 4.927 0.595 -2.637 1.00 0.00 H new ATOM 0 HB2 LEU A 26 4.506 3.468 -1.787 1.00 0.00 H new ATOM 0 HB3 LEU A 26 3.291 2.254 -2.131 1.00 0.00 H new ATOM 0 HG LEU A 26 5.182 1.826 0.161 1.00 0.00 H new ATOM 0 HD11 LEU A 26 3.624 3.021 1.648 1.00 0.00 H new ATOM 0 HD12 LEU A 26 4.368 4.113 0.455 1.00 0.00 H new ATOM 0 HD13 LEU A 26 2.691 3.559 0.231 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.225 0.652 1.095 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.278 1.097 -0.345 1.00 0.00 H new ATOM 0 HD23 LEU A 26 3.679 0.011 -0.502 1.00 0.00 H new ATOM 382 N GLU A 27 4.667 1.856 -4.820 1.00 0.00 N ATOM 383 CA GLU A 27 4.752 2.394 -6.172 1.00 0.00 C ATOM 384 C GLU A 27 3.438 3.054 -6.579 1.00 0.00 C ATOM 385 O GLU A 27 2.357 2.594 -6.208 1.00 0.00 O ATOM 386 CB GLU A 27 5.107 1.284 -7.165 1.00 0.00 C ATOM 387 CG GLU A 27 4.978 1.705 -8.619 1.00 0.00 C ATOM 388 CD GLU A 27 6.211 2.422 -9.131 1.00 0.00 C ATOM 389 OE1 GLU A 27 6.832 3.170 -8.347 1.00 0.00 O ATOM 390 OE2 GLU A 27 6.556 2.236 -10.317 1.00 0.00 O ATOM 0 H GLU A 27 3.927 1.167 -4.686 1.00 0.00 H new ATOM 0 HA GLU A 27 5.537 3.150 -6.186 1.00 0.00 H new ATOM 0 HB2 GLU A 27 6.130 0.956 -6.980 1.00 0.00 H new ATOM 0 HB3 GLU A 27 4.459 0.426 -6.985 1.00 0.00 H new ATOM 0 HG2 GLU A 27 4.794 0.824 -9.233 1.00 0.00 H new ATOM 0 HG3 GLU A 27 4.111 2.357 -8.729 1.00 0.00 H new ATOM 397 N LYS A 28 3.538 4.135 -7.345 1.00 0.00 N ATOM 398 CA LYS A 28 2.359 4.860 -7.804 1.00 0.00 C ATOM 399 C LYS A 28 1.335 3.905 -8.410 1.00 0.00 C ATOM 400 O LYS A 28 1.564 3.326 -9.471 1.00 0.00 O ATOM 401 CB LYS A 28 2.755 5.920 -8.834 1.00 0.00 C ATOM 402 CG LYS A 28 1.576 6.696 -9.393 1.00 0.00 C ATOM 403 CD LYS A 28 1.985 8.091 -9.835 1.00 0.00 C ATOM 404 CE LYS A 28 2.469 8.929 -8.662 1.00 0.00 C ATOM 405 NZ LYS A 28 2.456 10.384 -8.977 1.00 0.00 N ATOM 0 H LYS A 28 4.424 4.529 -7.661 1.00 0.00 H new ATOM 0 HA LYS A 28 1.907 5.351 -6.942 1.00 0.00 H new ATOM 0 HB2 LYS A 28 3.453 6.619 -8.373 1.00 0.00 H new ATOM 0 HB3 LYS A 28 3.283 5.436 -9.656 1.00 0.00 H new ATOM 0 HG2 LYS A 28 1.152 6.155 -10.239 1.00 0.00 H new ATOM 0 HG3 LYS A 28 0.795 6.768 -8.636 1.00 0.00 H new ATOM 0 HD2 LYS A 28 2.775 8.020 -10.583 1.00 0.00 H new ATOM 0 HD3 LYS A 28 1.139 8.585 -10.312 1.00 0.00 H new ATOM 0 HE2 LYS A 28 1.836 8.740 -7.795 1.00 0.00 H new ATOM 0 HE3 LYS A 28 3.480 8.625 -8.391 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 2.793 10.921 -8.152 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 3.079 10.569 -9.789 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 1.487 10.680 -9.211 1.00 0.00 H new ATOM 419 N GLY A 29 0.204 3.747 -7.728 1.00 0.00 N ATOM 420 CA GLY A 29 -0.838 2.862 -8.216 1.00 0.00 C ATOM 421 C GLY A 29 -0.615 1.421 -7.804 1.00 0.00 C ATOM 422 O GLY A 29 -0.767 0.506 -8.614 1.00 0.00 O ATOM 0 H GLY A 29 -0.009 4.216 -6.847 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -1.803 3.199 -7.838 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -0.882 2.923 -9.303 1.00 0.00 H new ATOM 426 N ASP A 30 -0.252 1.217 -6.542 1.00 0.00 N ATOM 427 CA ASP A 30 -0.007 -0.123 -6.024 1.00 0.00 C ATOM 428 C ASP A 30 -0.992 -0.464 -4.911 1.00 0.00 C ATOM 429 O ASP A 30 -1.159 0.301 -3.960 1.00 0.00 O ATOM 430 CB ASP A 30 1.427 -0.238 -5.506 1.00 0.00 C ATOM 431 CG ASP A 30 2.401 -0.664 -6.587 1.00 0.00 C ATOM 432 OD1 ASP A 30 2.330 -0.106 -7.702 1.00 0.00 O ATOM 433 OD2 ASP A 30 3.234 -1.555 -6.318 1.00 0.00 O ATOM 0 H ASP A 30 -0.121 1.963 -5.859 1.00 0.00 H new ATOM 0 HA ASP A 30 -0.149 -0.832 -6.839 1.00 0.00 H new ATOM 0 HB2 ASP A 30 1.740 0.722 -5.097 1.00 0.00 H new ATOM 0 HB3 ASP A 30 1.458 -0.958 -4.689 1.00 0.00 H new ATOM 438 N ILE A 31 -1.643 -1.616 -5.035 1.00 0.00 N ATOM 439 CA ILE A 31 -2.611 -2.057 -4.039 1.00 0.00 C ATOM 440 C ILE A 31 -1.925 -2.795 -2.895 1.00 0.00 C ATOM 441 O ILE A 31 -1.316 -3.845 -3.095 1.00 0.00 O ATOM 442 CB ILE A 31 -3.679 -2.977 -4.661 1.00 0.00 C ATOM 443 CG1 ILE A 31 -4.413 -2.252 -5.791 1.00 0.00 C ATOM 444 CG2 ILE A 31 -4.662 -3.443 -3.597 1.00 0.00 C ATOM 445 CD1 ILE A 31 -4.955 -0.898 -5.388 1.00 0.00 C ATOM 0 H ILE A 31 -1.517 -2.261 -5.816 1.00 0.00 H new ATOM 0 HA ILE A 31 -3.096 -1.161 -3.651 1.00 0.00 H new ATOM 0 HB ILE A 31 -3.183 -3.853 -5.079 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -3.733 -2.126 -6.633 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -5.237 -2.876 -6.137 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -5.410 -4.092 -4.052 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -4.127 -3.993 -2.823 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -5.154 -2.578 -3.152 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -5.463 -0.442 -6.238 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -5.660 -1.018 -4.566 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -4.133 -0.257 -5.070 1.00 0.00 H new ATOM 457 N VAL A 32 -2.031 -2.239 -1.692 1.00 0.00 N ATOM 458 CA VAL A 32 -1.424 -2.845 -0.513 1.00 0.00 C ATOM 459 C VAL A 32 -2.485 -3.416 0.420 1.00 0.00 C ATOM 460 O VAL A 32 -3.519 -2.791 0.657 1.00 0.00 O ATOM 461 CB VAL A 32 -0.567 -1.827 0.264 1.00 0.00 C ATOM 462 CG1 VAL A 32 0.223 -2.521 1.362 1.00 0.00 C ATOM 463 CG2 VAL A 32 0.361 -1.081 -0.682 1.00 0.00 C ATOM 0 H VAL A 32 -2.532 -1.370 -1.508 1.00 0.00 H new ATOM 0 HA VAL A 32 -0.783 -3.653 -0.867 1.00 0.00 H new ATOM 0 HB VAL A 32 -1.232 -1.101 0.732 1.00 0.00 H new ATOM 0 HG11 VAL A 32 0.822 -1.786 1.899 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -0.465 -3.005 2.055 1.00 0.00 H new ATOM 0 HG13 VAL A 32 0.879 -3.270 0.920 1.00 0.00 H new ATOM 0 HG21 VAL A 32 0.959 -0.366 -0.117 1.00 0.00 H new ATOM 0 HG22 VAL A 32 1.020 -1.792 -1.180 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -0.230 -0.550 -1.428 1.00 0.00 H new ATOM 473 N ILE A 33 -2.223 -4.607 0.947 1.00 0.00 N ATOM 474 CA ILE A 33 -3.155 -5.263 1.856 1.00 0.00 C ATOM 475 C ILE A 33 -2.987 -4.747 3.281 1.00 0.00 C ATOM 476 O ILE A 33 -1.998 -5.050 3.949 1.00 0.00 O ATOM 477 CB ILE A 33 -2.968 -6.791 1.849 1.00 0.00 C ATOM 478 CG1 ILE A 33 -3.307 -7.363 0.471 1.00 0.00 C ATOM 479 CG2 ILE A 33 -3.832 -7.435 2.923 1.00 0.00 C ATOM 480 CD1 ILE A 33 -2.722 -8.736 0.226 1.00 0.00 C ATOM 0 H ILE A 33 -1.372 -5.138 0.760 1.00 0.00 H new ATOM 0 HA ILE A 33 -4.159 -5.028 1.503 1.00 0.00 H new ATOM 0 HB ILE A 33 -1.924 -7.015 2.067 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -4.391 -7.414 0.365 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -2.943 -6.680 -0.296 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -3.689 -8.515 2.906 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -3.547 -7.047 3.901 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -4.880 -7.205 2.733 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -3.003 -9.079 -0.770 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -1.636 -8.687 0.300 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -3.105 -9.433 0.971 1.00 0.00 H new ATOM 492 N ILE A 34 -3.961 -3.969 3.741 1.00 0.00 N ATOM 493 CA ILE A 34 -3.922 -3.414 5.089 1.00 0.00 C ATOM 494 C ILE A 34 -4.050 -4.512 6.139 1.00 0.00 C ATOM 495 O ILE A 34 -5.115 -5.109 6.303 1.00 0.00 O ATOM 496 CB ILE A 34 -5.043 -2.380 5.304 1.00 0.00 C ATOM 497 CG1 ILE A 34 -4.915 -1.238 4.293 1.00 0.00 C ATOM 498 CG2 ILE A 34 -5.001 -1.842 6.727 1.00 0.00 C ATOM 499 CD1 ILE A 34 -6.204 -0.478 4.074 1.00 0.00 C ATOM 0 H ILE A 34 -4.786 -3.709 3.201 1.00 0.00 H new ATOM 0 HA ILE A 34 -2.957 -2.920 5.200 1.00 0.00 H new ATOM 0 HB ILE A 34 -6.004 -2.871 5.150 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.147 -0.544 4.636 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -4.575 -1.644 3.340 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -5.799 -1.112 6.864 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -5.136 -2.663 7.431 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -4.038 -1.364 6.907 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -6.039 0.316 3.346 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -6.969 -1.159 3.701 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -6.534 -0.043 5.017 1.00 0.00 H new ATOM 511 N HIS A 35 -2.958 -4.773 6.851 1.00 0.00 N ATOM 512 CA HIS A 35 -2.949 -5.798 7.888 1.00 0.00 C ATOM 513 C HIS A 35 -3.295 -5.198 9.248 1.00 0.00 C ATOM 514 O HIS A 35 -4.189 -5.684 9.941 1.00 0.00 O ATOM 515 CB HIS A 35 -1.580 -6.477 7.951 1.00 0.00 C ATOM 516 CG HIS A 35 -1.439 -7.629 7.004 1.00 0.00 C ATOM 517 ND1 HIS A 35 -1.503 -8.946 7.406 1.00 0.00 N ATOM 518 CD2 HIS A 35 -1.238 -7.655 5.666 1.00 0.00 C ATOM 519 CE1 HIS A 35 -1.345 -9.733 6.357 1.00 0.00 C ATOM 520 NE2 HIS A 35 -1.183 -8.974 5.288 1.00 0.00 N ATOM 0 H HIS A 35 -2.069 -4.289 6.729 1.00 0.00 H new ATOM 0 HA HIS A 35 -3.705 -6.542 7.636 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -0.808 -5.740 7.731 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -1.405 -6.829 8.967 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.139 -6.798 5.016 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -1.348 -10.813 6.371 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -1.040 -9.313 4.337 1.00 0.00 H new ATOM 529 N GLU A 36 -2.581 -4.141 9.622 1.00 0.00 N ATOM 530 CA GLU A 36 -2.813 -3.477 10.900 1.00 0.00 C ATOM 531 C GLU A 36 -2.436 -2.001 10.822 1.00 0.00 C ATOM 532 O GLU A 36 -1.435 -1.635 10.205 1.00 0.00 O ATOM 533 CB GLU A 36 -2.011 -4.162 12.009 1.00 0.00 C ATOM 534 CG GLU A 36 -2.300 -5.648 12.140 1.00 0.00 C ATOM 535 CD GLU A 36 -1.341 -6.347 13.083 1.00 0.00 C ATOM 536 OE1 GLU A 36 -0.124 -6.345 12.800 1.00 0.00 O ATOM 537 OE2 GLU A 36 -1.805 -6.898 14.103 1.00 0.00 O ATOM 0 H GLU A 36 -1.838 -3.726 9.059 1.00 0.00 H new ATOM 0 HA GLU A 36 -3.876 -3.551 11.131 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -0.947 -4.023 11.815 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -2.229 -3.673 12.958 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -3.320 -5.786 12.497 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -2.241 -6.114 11.156 1.00 0.00 H new ATOM 544 N LYS A 37 -3.245 -1.155 11.451 1.00 0.00 N ATOM 545 CA LYS A 37 -2.998 0.282 11.455 1.00 0.00 C ATOM 546 C LYS A 37 -3.092 0.846 12.869 1.00 0.00 C ATOM 547 O LYS A 37 -3.739 1.868 13.099 1.00 0.00 O ATOM 548 CB LYS A 37 -3.999 0.994 10.542 1.00 0.00 C ATOM 549 CG LYS A 37 -4.164 0.331 9.186 1.00 0.00 C ATOM 550 CD LYS A 37 -5.246 1.009 8.362 1.00 0.00 C ATOM 551 CE LYS A 37 -6.629 0.486 8.720 1.00 0.00 C ATOM 552 NZ LYS A 37 -7.076 0.970 10.056 1.00 0.00 N ATOM 0 H LYS A 37 -4.078 -1.440 11.965 1.00 0.00 H new ATOM 0 HA LYS A 37 -1.989 0.454 11.081 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -4.968 1.031 11.039 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -3.676 2.025 10.396 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -3.218 0.366 8.645 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -4.415 -0.721 9.322 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -5.209 2.086 8.527 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -5.056 0.842 7.302 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -7.345 0.802 7.961 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -6.618 -0.604 8.713 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -8.094 1.180 10.026 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -6.895 0.236 10.770 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -6.552 1.833 10.306 1.00 0.00 H new ATOM 566 N LYS A 38 -2.442 0.175 13.814 1.00 0.00 N ATOM 567 CA LYS A 38 -2.449 0.610 15.205 1.00 0.00 C ATOM 568 C LYS A 38 -1.377 1.666 15.450 1.00 0.00 C ATOM 569 O LYS A 38 -0.766 1.707 16.518 1.00 0.00 O ATOM 570 CB LYS A 38 -2.226 -0.584 16.136 1.00 0.00 C ATOM 571 CG LYS A 38 -0.808 -1.127 16.099 1.00 0.00 C ATOM 572 CD LYS A 38 -0.635 -2.161 15.000 1.00 0.00 C ATOM 573 CE LYS A 38 0.419 -3.195 15.367 1.00 0.00 C ATOM 574 NZ LYS A 38 1.794 -2.723 15.045 1.00 0.00 N ATOM 0 H LYS A 38 -1.903 -0.673 13.641 1.00 0.00 H new ATOM 0 HA LYS A 38 -3.423 1.051 15.417 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -2.466 -0.288 17.157 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -2.918 -1.381 15.864 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -0.107 -0.307 15.942 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -0.564 -1.574 17.062 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -1.586 -2.660 14.815 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -0.351 -1.664 14.073 1.00 0.00 H new ATOM 0 HE2 LYS A 38 0.352 -3.420 16.431 1.00 0.00 H new ATOM 0 HE3 LYS A 38 0.219 -4.123 14.832 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 2.483 -3.455 15.310 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 1.866 -2.532 14.025 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 1.995 -1.851 15.575 1.00 0.00 H new ATOM 588 N GLU A 39 -1.154 2.520 14.455 1.00 0.00 N ATOM 589 CA GLU A 39 -0.155 3.576 14.565 1.00 0.00 C ATOM 590 C GLU A 39 -0.632 4.850 13.874 1.00 0.00 C ATOM 591 O GLU A 39 -1.542 4.815 13.045 1.00 0.00 O ATOM 592 CB GLU A 39 1.172 3.119 13.957 1.00 0.00 C ATOM 593 CG GLU A 39 2.390 3.751 14.609 1.00 0.00 C ATOM 594 CD GLU A 39 2.664 3.199 15.994 1.00 0.00 C ATOM 595 OE1 GLU A 39 1.731 3.187 16.824 1.00 0.00 O ATOM 596 OE2 GLU A 39 3.812 2.777 16.248 1.00 0.00 O ATOM 0 H GLU A 39 -1.652 2.501 13.565 1.00 0.00 H new ATOM 0 HA GLU A 39 -0.006 3.791 15.623 1.00 0.00 H new ATOM 0 HB2 GLU A 39 1.247 2.035 14.042 1.00 0.00 H new ATOM 0 HB3 GLU A 39 1.175 3.357 12.893 1.00 0.00 H new ATOM 0 HG2 GLU A 39 3.262 3.585 13.977 1.00 0.00 H new ATOM 0 HG3 GLU A 39 2.244 4.829 14.674 1.00 0.00 H new ATOM 603 N GLU A 40 -0.012 5.973 14.221 1.00 0.00 N ATOM 604 CA GLU A 40 -0.374 7.258 13.635 1.00 0.00 C ATOM 605 C GLU A 40 0.267 7.430 12.261 1.00 0.00 C ATOM 606 O GLU A 40 1.419 7.848 12.150 1.00 0.00 O ATOM 607 CB GLU A 40 0.053 8.403 14.556 1.00 0.00 C ATOM 608 CG GLU A 40 -0.126 8.094 16.033 1.00 0.00 C ATOM 609 CD GLU A 40 1.080 7.400 16.634 1.00 0.00 C ATOM 610 OE1 GLU A 40 2.058 8.098 16.976 1.00 0.00 O ATOM 611 OE2 GLU A 40 1.046 6.159 16.764 1.00 0.00 O ATOM 0 H GLU A 40 0.743 6.019 14.905 1.00 0.00 H new ATOM 0 HA GLU A 40 -1.457 7.281 13.517 1.00 0.00 H new ATOM 0 HB2 GLU A 40 1.100 8.639 14.367 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -0.524 9.293 14.307 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -0.314 9.021 16.574 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -1.006 7.464 16.165 1.00 0.00 H new ATOM 618 N GLY A 41 -0.487 7.102 11.216 1.00 0.00 N ATOM 619 CA GLY A 41 0.024 7.226 9.864 1.00 0.00 C ATOM 620 C GLY A 41 0.789 5.995 9.418 1.00 0.00 C ATOM 621 O GLY A 41 0.657 5.554 8.276 1.00 0.00 O ATOM 0 H GLY A 41 -1.443 6.753 11.282 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -0.806 7.402 9.180 1.00 0.00 H new ATOM 0 HA3 GLY A 41 0.676 8.097 9.804 1.00 0.00 H new ATOM 625 N TRP A 42 1.590 5.440 10.320 1.00 0.00 N ATOM 626 CA TRP A 42 2.381 4.253 10.012 1.00 0.00 C ATOM 627 C TRP A 42 1.488 3.024 9.879 1.00 0.00 C ATOM 628 O TRP A 42 1.100 2.417 10.877 1.00 0.00 O ATOM 629 CB TRP A 42 3.432 4.020 11.099 1.00 0.00 C ATOM 630 CG TRP A 42 4.292 5.219 11.360 1.00 0.00 C ATOM 631 CD1 TRP A 42 3.988 6.288 12.153 1.00 0.00 C ATOM 632 CD2 TRP A 42 5.596 5.471 10.826 1.00 0.00 C ATOM 633 NE1 TRP A 42 5.024 7.190 12.144 1.00 0.00 N ATOM 634 CE2 TRP A 42 6.023 6.712 11.338 1.00 0.00 C ATOM 635 CE3 TRP A 42 6.446 4.769 9.967 1.00 0.00 C ATOM 636 CZ2 TRP A 42 7.261 7.263 11.017 1.00 0.00 C ATOM 637 CZ3 TRP A 42 7.673 5.317 9.649 1.00 0.00 C ATOM 638 CH2 TRP A 42 8.072 6.554 10.174 1.00 0.00 C ATOM 0 H TRP A 42 1.709 5.792 11.270 1.00 0.00 H new ATOM 0 HA TRP A 42 2.884 4.418 9.059 1.00 0.00 H new ATOM 0 HB2 TRP A 42 2.931 3.733 12.023 1.00 0.00 H new ATOM 0 HB3 TRP A 42 4.067 3.183 10.807 1.00 0.00 H new ATOM 0 HD1 TRP A 42 3.068 6.407 12.706 1.00 0.00 H new ATOM 0 HE1 TRP A 42 5.046 8.073 12.655 1.00 0.00 H new ATOM 0 HE3 TRP A 42 6.148 3.814 9.559 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 7.570 8.216 11.419 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 8.336 4.783 8.985 1.00 0.00 H new ATOM 0 HH2 TRP A 42 9.039 6.955 9.908 1.00 0.00 H new ATOM 649 N TRP A 43 1.166 2.664 8.642 1.00 0.00 N ATOM 650 CA TRP A 43 0.318 1.506 8.380 1.00 0.00 C ATOM 651 C TRP A 43 1.160 0.257 8.145 1.00 0.00 C ATOM 652 O TRP A 43 2.338 0.347 7.798 1.00 0.00 O ATOM 653 CB TRP A 43 -0.577 1.768 7.168 1.00 0.00 C ATOM 654 CG TRP A 43 -1.742 2.661 7.471 1.00 0.00 C ATOM 655 CD1 TRP A 43 -1.891 3.472 8.560 1.00 0.00 C ATOM 656 CD2 TRP A 43 -2.921 2.831 6.677 1.00 0.00 C ATOM 657 NE1 TRP A 43 -3.092 4.136 8.491 1.00 0.00 N ATOM 658 CE2 TRP A 43 -3.742 3.761 7.344 1.00 0.00 C ATOM 659 CE3 TRP A 43 -3.362 2.291 5.466 1.00 0.00 C ATOM 660 CZ2 TRP A 43 -4.978 4.159 6.841 1.00 0.00 C ATOM 661 CZ3 TRP A 43 -4.589 2.687 4.968 1.00 0.00 C ATOM 662 CH2 TRP A 43 -5.385 3.614 5.653 1.00 0.00 C ATOM 0 H TRP A 43 1.479 3.156 7.805 1.00 0.00 H new ATOM 0 HA TRP A 43 -0.308 1.339 9.256 1.00 0.00 H new ATOM 0 HB2 TRP A 43 0.020 2.218 6.375 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -0.947 0.816 6.787 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -1.171 3.576 9.358 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -3.443 4.800 9.181 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -2.755 1.577 4.929 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -5.593 4.872 7.369 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -4.940 2.274 4.034 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -6.338 3.904 5.236 1.00 0.00 H new ATOM 673 N PHE A 44 0.549 -0.907 8.337 1.00 0.00 N ATOM 674 CA PHE A 44 1.244 -2.175 8.146 1.00 0.00 C ATOM 675 C PHE A 44 0.473 -3.079 7.189 1.00 0.00 C ATOM 676 O PHE A 44 -0.730 -3.286 7.345 1.00 0.00 O ATOM 677 CB PHE A 44 1.436 -2.882 9.489 1.00 0.00 C ATOM 678 CG PHE A 44 2.246 -4.144 9.392 1.00 0.00 C ATOM 679 CD1 PHE A 44 3.614 -4.089 9.180 1.00 0.00 C ATOM 680 CD2 PHE A 44 1.639 -5.383 9.512 1.00 0.00 C ATOM 681 CE1 PHE A 44 4.363 -5.248 9.091 1.00 0.00 C ATOM 682 CE2 PHE A 44 2.382 -6.545 9.424 1.00 0.00 C ATOM 683 CZ PHE A 44 3.746 -6.478 9.212 1.00 0.00 C ATOM 0 H PHE A 44 -0.425 -0.999 8.625 1.00 0.00 H new ATOM 0 HA PHE A 44 2.221 -1.964 7.711 1.00 0.00 H new ATOM 0 HB2 PHE A 44 1.925 -2.199 10.184 1.00 0.00 H new ATOM 0 HB3 PHE A 44 0.458 -3.119 9.909 1.00 0.00 H new ATOM 0 HD1 PHE A 44 4.101 -3.130 9.083 1.00 0.00 H new ATOM 0 HD2 PHE A 44 0.573 -5.442 9.676 1.00 0.00 H new ATOM 0 HE1 PHE A 44 5.429 -5.192 8.927 1.00 0.00 H new ATOM 0 HE2 PHE A 44 1.897 -7.505 9.521 1.00 0.00 H new ATOM 0 HZ PHE A 44 4.328 -7.385 9.141 1.00 0.00 H new ATOM 693 N GLY A 45 1.176 -3.616 6.196 1.00 0.00 N ATOM 694 CA GLY A 45 0.542 -4.491 5.227 1.00 0.00 C ATOM 695 C GLY A 45 1.507 -4.972 4.161 1.00 0.00 C ATOM 696 O GLY A 45 2.666 -4.558 4.131 1.00 0.00 O ATOM 0 H GLY A 45 2.173 -3.461 6.046 1.00 0.00 H new ATOM 0 HA2 GLY A 45 0.117 -5.352 5.743 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -0.285 -3.963 4.752 1.00 0.00 H new ATOM 700 N SER A 46 1.029 -5.849 3.285 1.00 0.00 N ATOM 701 CA SER A 46 1.860 -6.392 2.216 1.00 0.00 C ATOM 702 C SER A 46 1.464 -5.799 0.867 1.00 0.00 C ATOM 703 O SER A 46 0.281 -5.727 0.530 1.00 0.00 O ATOM 704 CB SER A 46 1.740 -7.916 2.171 1.00 0.00 C ATOM 705 OG SER A 46 2.354 -8.442 1.007 1.00 0.00 O ATOM 0 H SER A 46 0.071 -6.199 3.294 1.00 0.00 H new ATOM 0 HA SER A 46 2.896 -6.123 2.422 1.00 0.00 H new ATOM 0 HB2 SER A 46 2.205 -8.347 3.058 1.00 0.00 H new ATOM 0 HB3 SER A 46 0.688 -8.202 2.192 1.00 0.00 H new ATOM 0 HG SER A 46 2.265 -9.418 1.003 1.00 0.00 H new ATOM 711 N LEU A 47 2.461 -5.377 0.098 1.00 0.00 N ATOM 712 CA LEU A 47 2.219 -4.790 -1.216 1.00 0.00 C ATOM 713 C LEU A 47 2.112 -5.873 -2.284 1.00 0.00 C ATOM 714 O LEU A 47 1.020 -6.190 -2.754 1.00 0.00 O ATOM 715 CB LEU A 47 3.340 -3.813 -1.574 1.00 0.00 C ATOM 716 CG LEU A 47 3.487 -3.475 -3.058 1.00 0.00 C ATOM 717 CD1 LEU A 47 2.128 -3.190 -3.678 1.00 0.00 C ATOM 718 CD2 LEU A 47 4.420 -2.288 -3.246 1.00 0.00 C ATOM 0 H LEU A 47 3.445 -5.430 0.361 1.00 0.00 H new ATOM 0 HA LEU A 47 1.273 -4.249 -1.177 1.00 0.00 H new ATOM 0 HB2 LEU A 47 3.176 -2.886 -1.025 1.00 0.00 H new ATOM 0 HB3 LEU A 47 4.284 -4.229 -1.221 1.00 0.00 H new ATOM 0 HG LEU A 47 3.922 -4.337 -3.565 1.00 0.00 H new ATOM 0 HD11 LEU A 47 2.253 -2.951 -4.734 1.00 0.00 H new ATOM 0 HD12 LEU A 47 1.491 -4.068 -3.577 1.00 0.00 H new ATOM 0 HD13 LEU A 47 1.665 -2.345 -3.168 1.00 0.00 H new ATOM 0 HD21 LEU A 47 4.512 -2.062 -4.308 1.00 0.00 H new ATOM 0 HD22 LEU A 47 4.015 -1.421 -2.725 1.00 0.00 H new ATOM 0 HD23 LEU A 47 5.402 -2.529 -2.840 1.00 0.00 H new ATOM 730 N ASN A 48 3.254 -6.439 -2.662 1.00 0.00 N ATOM 731 CA ASN A 48 3.288 -7.488 -3.675 1.00 0.00 C ATOM 732 C ASN A 48 3.864 -8.779 -3.101 1.00 0.00 C ATOM 733 O ASN A 48 4.633 -9.476 -3.761 1.00 0.00 O ATOM 734 CB ASN A 48 4.118 -7.038 -4.878 1.00 0.00 C ATOM 735 CG ASN A 48 3.280 -6.330 -5.926 1.00 0.00 C ATOM 736 OD1 ASN A 48 2.136 -6.706 -6.180 1.00 0.00 O ATOM 737 ND2 ASN A 48 3.849 -5.299 -6.541 1.00 0.00 N ATOM 0 H ASN A 48 4.167 -6.189 -2.282 1.00 0.00 H new ATOM 0 HA ASN A 48 2.265 -7.679 -3.999 1.00 0.00 H new ATOM 0 HB2 ASN A 48 4.911 -6.371 -4.540 1.00 0.00 H new ATOM 0 HB3 ASN A 48 4.601 -7.905 -5.328 1.00 0.00 H new ATOM 0 HD21 ASN A 48 3.335 -4.784 -7.256 1.00 0.00 H new ATOM 0 HD22 ASN A 48 4.800 -5.022 -6.298 1.00 0.00 H new ATOM 744 N GLY A 49 3.485 -9.092 -1.865 1.00 0.00 N ATOM 745 CA GLY A 49 3.973 -10.298 -1.222 1.00 0.00 C ATOM 746 C GLY A 49 4.958 -10.004 -0.109 1.00 0.00 C ATOM 747 O GLY A 49 5.429 -10.917 0.571 1.00 0.00 O ATOM 0 H GLY A 49 2.849 -8.532 -1.298 1.00 0.00 H new ATOM 0 HA2 GLY A 49 3.129 -10.857 -0.818 1.00 0.00 H new ATOM 0 HA3 GLY A 49 4.450 -10.935 -1.966 1.00 0.00 H new ATOM 751 N LYS A 50 5.273 -8.727 0.079 1.00 0.00 N ATOM 752 CA LYS A 50 6.210 -8.314 1.117 1.00 0.00 C ATOM 753 C LYS A 50 5.547 -7.350 2.095 1.00 0.00 C ATOM 754 O LYS A 50 5.034 -6.303 1.700 1.00 0.00 O ATOM 755 CB LYS A 50 7.441 -7.655 0.490 1.00 0.00 C ATOM 756 CG LYS A 50 8.238 -8.586 -0.407 1.00 0.00 C ATOM 757 CD LYS A 50 9.709 -8.207 -0.437 1.00 0.00 C ATOM 758 CE LYS A 50 9.903 -6.757 -0.852 1.00 0.00 C ATOM 759 NZ LYS A 50 9.927 -6.602 -2.333 1.00 0.00 N ATOM 0 H LYS A 50 4.893 -7.959 -0.475 1.00 0.00 H new ATOM 0 HA LYS A 50 6.522 -9.203 1.665 1.00 0.00 H new ATOM 0 HB2 LYS A 50 7.123 -6.789 -0.090 1.00 0.00 H new ATOM 0 HB3 LYS A 50 8.090 -7.286 1.284 1.00 0.00 H new ATOM 0 HG2 LYS A 50 8.133 -9.612 -0.054 1.00 0.00 H new ATOM 0 HG3 LYS A 50 7.832 -8.554 -1.418 1.00 0.00 H new ATOM 0 HD2 LYS A 50 10.147 -8.366 0.548 1.00 0.00 H new ATOM 0 HD3 LYS A 50 10.240 -8.859 -1.131 1.00 0.00 H new ATOM 0 HE2 LYS A 50 9.099 -6.150 -0.436 1.00 0.00 H new ATOM 0 HE3 LYS A 50 10.836 -6.381 -0.432 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 10.061 -5.599 -2.575 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 10.710 -7.161 -2.728 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 9.027 -6.937 -2.732 1.00 0.00 H new ATOM 773 N LYS A 51 5.562 -7.708 3.374 1.00 0.00 N ATOM 774 CA LYS A 51 4.965 -6.874 4.411 1.00 0.00 C ATOM 775 C LYS A 51 5.978 -5.870 4.951 1.00 0.00 C ATOM 776 O LYS A 51 7.186 -6.057 4.814 1.00 0.00 O ATOM 777 CB LYS A 51 4.435 -7.744 5.552 1.00 0.00 C ATOM 778 CG LYS A 51 2.978 -8.142 5.387 1.00 0.00 C ATOM 779 CD LYS A 51 2.321 -8.421 6.729 1.00 0.00 C ATOM 780 CE LYS A 51 2.461 -9.883 7.125 1.00 0.00 C ATOM 781 NZ LYS A 51 3.744 -10.144 7.835 1.00 0.00 N ATOM 0 H LYS A 51 5.982 -8.572 3.718 1.00 0.00 H new ATOM 0 HA LYS A 51 4.135 -6.324 3.967 1.00 0.00 H new ATOM 0 HB2 LYS A 51 5.043 -8.646 5.623 1.00 0.00 H new ATOM 0 HB3 LYS A 51 4.552 -7.206 6.493 1.00 0.00 H new ATOM 0 HG2 LYS A 51 2.438 -7.346 4.875 1.00 0.00 H new ATOM 0 HG3 LYS A 51 2.911 -9.029 4.757 1.00 0.00 H new ATOM 0 HD2 LYS A 51 2.773 -7.791 7.495 1.00 0.00 H new ATOM 0 HD3 LYS A 51 1.265 -8.156 6.680 1.00 0.00 H new ATOM 0 HE2 LYS A 51 1.627 -10.167 7.766 1.00 0.00 H new ATOM 0 HE3 LYS A 51 2.405 -10.508 6.234 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 4.214 -10.969 7.411 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 4.363 -9.312 7.751 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 3.553 -10.333 8.840 1.00 0.00 H new ATOM 795 N GLY A 52 5.477 -4.804 5.568 1.00 0.00 N ATOM 796 CA GLY A 52 6.352 -3.787 6.121 1.00 0.00 C ATOM 797 C GLY A 52 5.588 -2.595 6.661 1.00 0.00 C ATOM 798 O GLY A 52 4.356 -2.593 6.676 1.00 0.00 O ATOM 0 H GLY A 52 4.481 -4.627 5.695 1.00 0.00 H new ATOM 0 HA2 GLY A 52 6.951 -4.223 6.921 1.00 0.00 H new ATOM 0 HA3 GLY A 52 7.046 -3.451 5.350 1.00 0.00 H new ATOM 802 N HIS A 53 6.318 -1.578 7.107 1.00 0.00 N ATOM 803 CA HIS A 53 5.701 -0.374 7.652 1.00 0.00 C ATOM 804 C HIS A 53 5.736 0.763 6.634 1.00 0.00 C ATOM 805 O HIS A 53 6.803 1.279 6.302 1.00 0.00 O ATOM 806 CB HIS A 53 6.412 0.053 8.936 1.00 0.00 C ATOM 807 CG HIS A 53 6.220 -0.902 10.073 1.00 0.00 C ATOM 808 ND1 HIS A 53 7.208 -1.756 10.514 1.00 0.00 N ATOM 809 CD2 HIS A 53 5.145 -1.133 10.863 1.00 0.00 C ATOM 810 CE1 HIS A 53 6.750 -2.474 11.524 1.00 0.00 C ATOM 811 NE2 HIS A 53 5.500 -2.114 11.756 1.00 0.00 N ATOM 0 H HIS A 53 7.338 -1.564 7.102 1.00 0.00 H new ATOM 0 HA HIS A 53 4.660 -0.601 7.881 1.00 0.00 H new ATOM 0 HB2 HIS A 53 7.478 0.155 8.734 1.00 0.00 H new ATOM 0 HB3 HIS A 53 6.048 1.037 9.233 1.00 0.00 H new ATOM 0 HD2 HIS A 53 4.187 -0.638 10.802 1.00 0.00 H new ATOM 0 HE1 HIS A 53 7.303 -3.226 12.067 1.00 0.00 H new ATOM 0 HE2 HIS A 53 4.896 -2.502 12.481 1.00 0.00 H new ATOM 820 N PHE A 54 4.562 1.147 6.143 1.00 0.00 N ATOM 821 CA PHE A 54 4.459 2.221 5.162 1.00 0.00 C ATOM 822 C PHE A 54 3.545 3.333 5.668 1.00 0.00 C ATOM 823 O PHE A 54 2.645 3.111 6.477 1.00 0.00 O ATOM 824 CB PHE A 54 3.932 1.677 3.833 1.00 0.00 C ATOM 825 CG PHE A 54 2.626 0.947 3.959 1.00 0.00 C ATOM 826 CD1 PHE A 54 1.426 1.638 3.938 1.00 0.00 C ATOM 827 CD2 PHE A 54 2.599 -0.432 4.099 1.00 0.00 C ATOM 828 CE1 PHE A 54 0.222 0.969 4.054 1.00 0.00 C ATOM 829 CE2 PHE A 54 1.398 -1.106 4.215 1.00 0.00 C ATOM 830 CZ PHE A 54 0.208 -0.405 4.194 1.00 0.00 C ATOM 0 H PHE A 54 3.669 0.731 6.408 1.00 0.00 H new ATOM 0 HA PHE A 54 5.455 2.636 5.007 1.00 0.00 H new ATOM 0 HB2 PHE A 54 3.810 2.504 3.134 1.00 0.00 H new ATOM 0 HB3 PHE A 54 4.675 1.004 3.405 1.00 0.00 H new ATOM 0 HD1 PHE A 54 1.431 2.713 3.830 1.00 0.00 H new ATOM 0 HD2 PHE A 54 3.526 -0.985 4.118 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -0.707 1.520 4.035 1.00 0.00 H new ATOM 0 HE2 PHE A 54 1.390 -2.181 4.322 1.00 0.00 H new ATOM 0 HZ PHE A 54 -0.731 -0.930 4.287 1.00 0.00 H new ATOM 840 N PRO A 55 3.781 4.560 5.179 1.00 0.00 N ATOM 841 CA PRO A 55 2.990 5.732 5.567 1.00 0.00 C ATOM 842 C PRO A 55 1.569 5.680 5.017 1.00 0.00 C ATOM 843 O PRO A 55 1.303 5.008 4.021 1.00 0.00 O ATOM 844 CB PRO A 55 3.761 6.901 4.948 1.00 0.00 C ATOM 845 CG PRO A 55 4.496 6.303 3.798 1.00 0.00 C ATOM 846 CD PRO A 55 4.838 4.898 4.211 1.00 0.00 C ATOM 0 HA PRO A 55 2.873 5.805 6.648 1.00 0.00 H new ATOM 0 HB2 PRO A 55 3.086 7.691 4.619 1.00 0.00 H new ATOM 0 HB3 PRO A 55 4.447 7.348 5.667 1.00 0.00 H new ATOM 0 HG2 PRO A 55 3.882 6.307 2.898 1.00 0.00 H new ATOM 0 HG3 PRO A 55 5.397 6.873 3.571 1.00 0.00 H new ATOM 0 HD2 PRO A 55 4.836 4.217 3.360 1.00 0.00 H new ATOM 0 HD3 PRO A 55 5.829 4.842 4.662 1.00 0.00 H new ATOM 854 N ALA A 56 0.659 6.393 5.673 1.00 0.00 N ATOM 855 CA ALA A 56 -0.734 6.430 5.248 1.00 0.00 C ATOM 856 C ALA A 56 -0.965 7.530 4.217 1.00 0.00 C ATOM 857 O ALA A 56 -1.533 7.287 3.153 1.00 0.00 O ATOM 858 CB ALA A 56 -1.647 6.630 6.449 1.00 0.00 C ATOM 0 H ALA A 56 0.862 6.953 6.501 1.00 0.00 H new ATOM 0 HA ALA A 56 -0.971 5.474 4.780 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -2.685 6.656 6.117 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -1.511 5.807 7.151 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -1.400 7.571 6.941 1.00 0.00 H new ATOM 864 N ALA A 57 -0.521 8.740 4.540 1.00 0.00 N ATOM 865 CA ALA A 57 -0.678 9.877 3.641 1.00 0.00 C ATOM 866 C ALA A 57 -0.296 9.504 2.213 1.00 0.00 C ATOM 867 O ALA A 57 -0.717 10.155 1.257 1.00 0.00 O ATOM 868 CB ALA A 57 0.159 11.051 4.124 1.00 0.00 C ATOM 0 H ALA A 57 -0.050 8.958 5.418 1.00 0.00 H new ATOM 0 HA ALA A 57 -1.728 10.169 3.644 1.00 0.00 H new ATOM 0 HB1 ALA A 57 0.032 11.893 3.443 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -0.164 11.341 5.124 1.00 0.00 H new ATOM 0 HB3 ALA A 57 1.210 10.762 4.152 1.00 0.00 H new ATOM 874 N TYR A 58 0.506 8.453 2.075 1.00 0.00 N ATOM 875 CA TYR A 58 0.948 7.996 0.763 1.00 0.00 C ATOM 876 C TYR A 58 -0.105 7.103 0.114 1.00 0.00 C ATOM 877 O TYR A 58 -0.294 7.128 -1.102 1.00 0.00 O ATOM 878 CB TYR A 58 2.272 7.239 0.883 1.00 0.00 C ATOM 879 CG TYR A 58 3.477 8.144 1.010 1.00 0.00 C ATOM 880 CD1 TYR A 58 3.639 8.966 2.119 1.00 0.00 C ATOM 881 CD2 TYR A 58 4.453 8.177 0.021 1.00 0.00 C ATOM 882 CE1 TYR A 58 4.738 9.794 2.239 1.00 0.00 C ATOM 883 CE2 TYR A 58 5.555 9.001 0.134 1.00 0.00 C ATOM 884 CZ TYR A 58 5.694 9.808 1.244 1.00 0.00 C ATOM 885 OH TYR A 58 6.790 10.631 1.359 1.00 0.00 O ATOM 0 H TYR A 58 0.863 7.902 2.856 1.00 0.00 H new ATOM 0 HA TYR A 58 1.094 8.872 0.131 1.00 0.00 H new ATOM 0 HB2 TYR A 58 2.228 6.582 1.752 1.00 0.00 H new ATOM 0 HB3 TYR A 58 2.397 6.602 0.008 1.00 0.00 H new ATOM 0 HD1 TYR A 58 2.893 8.957 2.900 1.00 0.00 H new ATOM 0 HD2 TYR A 58 4.348 7.548 -0.850 1.00 0.00 H new ATOM 0 HE1 TYR A 58 4.849 10.427 3.107 1.00 0.00 H new ATOM 0 HE2 TYR A 58 6.305 9.014 -0.643 1.00 0.00 H new ATOM 0 HH TYR A 58 7.367 10.519 0.574 1.00 0.00 H new ATOM 895 N VAL A 59 -0.789 6.313 0.936 1.00 0.00 N ATOM 896 CA VAL A 59 -1.825 5.412 0.445 1.00 0.00 C ATOM 897 C VAL A 59 -3.215 5.923 0.806 1.00 0.00 C ATOM 898 O VAL A 59 -3.366 6.765 1.690 1.00 0.00 O ATOM 899 CB VAL A 59 -1.648 3.991 1.013 1.00 0.00 C ATOM 900 CG1 VAL A 59 -0.254 3.464 0.708 1.00 0.00 C ATOM 901 CG2 VAL A 59 -1.917 3.979 2.510 1.00 0.00 C ATOM 0 H VAL A 59 -0.644 6.279 1.945 1.00 0.00 H new ATOM 0 HA VAL A 59 -1.725 5.377 -0.640 1.00 0.00 H new ATOM 0 HB VAL A 59 -2.372 3.333 0.532 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -0.147 2.459 1.117 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -0.104 3.434 -0.371 1.00 0.00 H new ATOM 0 HG13 VAL A 59 0.490 4.120 1.160 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -1.787 2.967 2.895 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -1.219 4.650 3.011 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -2.938 4.311 2.699 1.00 0.00 H new ATOM 911 N GLU A 60 -4.227 5.407 0.116 1.00 0.00 N ATOM 912 CA GLU A 60 -5.605 5.812 0.365 1.00 0.00 C ATOM 913 C GLU A 60 -6.521 4.595 0.461 1.00 0.00 C ATOM 914 O GLU A 60 -6.617 3.803 -0.476 1.00 0.00 O ATOM 915 CB GLU A 60 -6.094 6.746 -0.744 1.00 0.00 C ATOM 916 CG GLU A 60 -7.576 7.070 -0.658 1.00 0.00 C ATOM 917 CD GLU A 60 -7.870 8.201 0.309 1.00 0.00 C ATOM 918 OE1 GLU A 60 -7.865 7.951 1.533 1.00 0.00 O ATOM 919 OE2 GLU A 60 -8.105 9.335 -0.158 1.00 0.00 O ATOM 0 H GLU A 60 -4.119 4.708 -0.619 1.00 0.00 H new ATOM 0 HA GLU A 60 -5.634 6.343 1.316 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -5.525 7.675 -0.702 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -5.886 6.288 -1.711 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -7.944 7.339 -1.648 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -8.122 6.179 -0.346 1.00 0.00 H new ATOM 926 N GLU A 61 -7.191 4.454 1.600 1.00 0.00 N ATOM 927 CA GLU A 61 -8.098 3.333 1.819 1.00 0.00 C ATOM 928 C GLU A 61 -9.177 3.288 0.741 1.00 0.00 C ATOM 929 O GLU A 61 -9.759 4.314 0.386 1.00 0.00 O ATOM 930 CB GLU A 61 -8.746 3.435 3.201 1.00 0.00 C ATOM 931 CG GLU A 61 -9.128 2.090 3.795 1.00 0.00 C ATOM 932 CD GLU A 61 -10.147 2.213 4.912 1.00 0.00 C ATOM 933 OE1 GLU A 61 -11.357 2.258 4.609 1.00 0.00 O ATOM 934 OE2 GLU A 61 -9.732 2.264 6.089 1.00 0.00 O ATOM 0 H GLU A 61 -7.123 5.101 2.385 1.00 0.00 H new ATOM 0 HA GLU A 61 -7.517 2.412 1.766 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -8.058 3.940 3.879 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -9.638 4.058 3.130 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -9.531 1.451 3.009 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -8.233 1.599 4.177 1.00 0.00 H new ATOM 941 N LEU A 62 -9.438 2.093 0.223 1.00 0.00 N ATOM 942 CA LEU A 62 -10.447 1.912 -0.815 1.00 0.00 C ATOM 943 C LEU A 62 -11.526 0.934 -0.362 1.00 0.00 C ATOM 944 O LEU A 62 -11.283 0.030 0.438 1.00 0.00 O ATOM 945 CB LEU A 62 -9.795 1.410 -2.105 1.00 0.00 C ATOM 946 CG LEU A 62 -8.713 2.308 -2.704 1.00 0.00 C ATOM 947 CD1 LEU A 62 -7.969 1.580 -3.814 1.00 0.00 C ATOM 948 CD2 LEU A 62 -9.321 3.601 -3.226 1.00 0.00 C ATOM 0 H LEU A 62 -8.965 1.235 0.505 1.00 0.00 H new ATOM 0 HA LEU A 62 -10.916 2.878 -1.004 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -9.359 0.430 -1.910 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -10.576 1.269 -2.852 1.00 0.00 H new ATOM 0 HG LEU A 62 -7.999 2.557 -1.919 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -7.203 2.235 -4.229 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -7.500 0.683 -3.410 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -8.671 1.300 -4.600 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -8.536 4.228 -3.649 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -10.057 3.372 -3.997 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -9.807 4.131 -2.407 1.00 0.00 H new ATOM 960 N PRO A 63 -12.747 1.116 -0.886 1.00 0.00 N ATOM 961 CA PRO A 63 -13.887 0.257 -0.552 1.00 0.00 C ATOM 962 C PRO A 63 -13.743 -1.148 -1.126 1.00 0.00 C ATOM 963 O PRO A 63 -14.137 -2.130 -0.496 1.00 0.00 O ATOM 964 CB PRO A 63 -15.075 0.978 -1.195 1.00 0.00 C ATOM 965 CG PRO A 63 -14.480 1.767 -2.310 1.00 0.00 C ATOM 966 CD PRO A 63 -13.109 2.173 -1.845 1.00 0.00 C ATOM 0 HA PRO A 63 -13.988 0.115 0.524 1.00 0.00 H new ATOM 0 HB2 PRO A 63 -15.816 0.269 -1.563 1.00 0.00 H new ATOM 0 HB3 PRO A 63 -15.581 1.625 -0.478 1.00 0.00 H new ATOM 0 HG2 PRO A 63 -14.423 1.172 -3.222 1.00 0.00 H new ATOM 0 HG3 PRO A 63 -15.090 2.641 -2.538 1.00 0.00 H new ATOM 0 HD2 PRO A 63 -12.402 2.223 -2.673 1.00 0.00 H new ATOM 0 HD3 PRO A 63 -13.119 3.156 -1.375 1.00 0.00 H new