USER MOD reduce.3.24.130724 H: found=0, std=0, add=450, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 451 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 10 CYS SG : rot -20:sc= 0.462 USER MOD Single : A 11 LYS NZ :NH3+ -163:sc= -0.717 (180deg=-1.53!) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 37:sc= 0.273 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 GLN : amide:sc= 0.0229 X(o=0.023,f=0) USER MOD Single : A 25 ASN : amide:sc= -5.6! C(o=-5.6!,f=-14!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 HIS : no HD1:sc= -1.06 X(o=-1.1,f=-0.79) USER MOD Single : A 37 LYS NZ :NH3+ -163:sc= 0 (180deg=-0.21) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot 180:sc= 0.0105 USER MOD Single : A 48 ASN : amide:sc= -0.167 K(o=-0.17,f=-2!) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 HIS : no HE2:sc= 0.113 K(o=0.11,f=-0.47) USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -9.399 -8.163 5.411 1.00 0.00 N ATOM 60 CA GLY A 7 -8.387 -7.125 5.471 1.00 0.00 C ATOM 61 C GLY A 7 -8.732 -5.929 4.607 1.00 0.00 C ATOM 62 O GLY A 7 -9.279 -6.080 3.515 1.00 0.00 O ATOM 0 HA2 GLY A 7 -8.265 -6.800 6.504 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.430 -7.536 5.151 1.00 0.00 H new ATOM 66 N ARG A 8 -8.413 -4.735 5.097 1.00 0.00 N ATOM 67 CA ARG A 8 -8.695 -3.508 4.363 1.00 0.00 C ATOM 68 C ARG A 8 -7.728 -3.338 3.195 1.00 0.00 C ATOM 69 O ARG A 8 -6.646 -3.926 3.181 1.00 0.00 O ATOM 70 CB ARG A 8 -8.603 -2.298 5.296 1.00 0.00 C ATOM 71 CG ARG A 8 -9.737 -2.220 6.305 1.00 0.00 C ATOM 72 CD ARG A 8 -11.029 -1.751 5.656 1.00 0.00 C ATOM 73 NE ARG A 8 -11.960 -1.190 6.632 1.00 0.00 N ATOM 74 CZ ARG A 8 -12.575 -1.914 7.561 1.00 0.00 C ATOM 75 NH1 ARG A 8 -12.359 -3.219 7.640 1.00 0.00 N ATOM 76 NH2 ARG A 8 -13.408 -1.331 8.414 1.00 0.00 N ATOM 0 H ARG A 8 -7.959 -4.592 5.999 1.00 0.00 H new ATOM 0 HA ARG A 8 -9.708 -3.576 3.966 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -7.654 -2.333 5.831 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -8.598 -1.387 4.697 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -9.891 -3.200 6.758 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -9.464 -1.537 7.109 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -10.802 -1.001 4.898 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -11.502 -2.589 5.144 1.00 0.00 H new ATOM 0 HE ARG A 8 -12.148 -0.188 6.598 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -11.719 -3.670 6.987 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -12.833 -3.772 8.354 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -13.576 -0.327 8.357 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -13.880 -1.887 9.127 1.00 0.00 H new ATOM 90 N LEU A 9 -8.125 -2.530 2.218 1.00 0.00 N ATOM 91 CA LEU A 9 -7.294 -2.283 1.045 1.00 0.00 C ATOM 92 C LEU A 9 -6.992 -0.795 0.896 1.00 0.00 C ATOM 93 O LEU A 9 -7.662 0.048 1.493 1.00 0.00 O ATOM 94 CB LEU A 9 -7.987 -2.803 -0.215 1.00 0.00 C ATOM 95 CG LEU A 9 -7.966 -4.319 -0.415 1.00 0.00 C ATOM 96 CD1 LEU A 9 -6.552 -4.800 -0.703 1.00 0.00 C ATOM 97 CD2 LEU A 9 -8.534 -5.026 0.806 1.00 0.00 C ATOM 0 H LEU A 9 -9.017 -2.035 2.215 1.00 0.00 H new ATOM 0 HA LEU A 9 -6.352 -2.815 1.179 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -9.026 -2.473 -0.197 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -7.520 -2.336 -1.082 1.00 0.00 H new ATOM 0 HG LEU A 9 -8.592 -4.562 -1.274 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -6.557 -5.881 -0.842 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -6.181 -4.319 -1.608 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.903 -4.545 0.135 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -8.511 -6.104 0.646 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -7.935 -4.777 1.682 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -9.563 -4.705 0.966 1.00 0.00 H new ATOM 109 N CYS A 10 -5.981 -0.479 0.093 1.00 0.00 N ATOM 110 CA CYS A 10 -5.592 0.907 -0.136 1.00 0.00 C ATOM 111 C CYS A 10 -4.685 1.022 -1.357 1.00 0.00 C ATOM 112 O CYS A 10 -3.958 0.088 -1.695 1.00 0.00 O ATOM 113 CB CYS A 10 -4.882 1.470 1.096 1.00 0.00 C ATOM 114 SG CYS A 10 -3.531 0.435 1.707 1.00 0.00 S ATOM 0 H CYS A 10 -5.417 -1.164 -0.410 1.00 0.00 H new ATOM 0 HA CYS A 10 -6.496 1.486 -0.321 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -4.489 2.458 0.856 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -5.613 1.603 1.894 1.00 0.00 H new ATOM 0 HG CYS A 10 -3.678 -0.778 1.262 1.00 0.00 H new ATOM 120 N LYS A 11 -4.734 2.174 -2.017 1.00 0.00 N ATOM 121 CA LYS A 11 -3.918 2.413 -3.202 1.00 0.00 C ATOM 122 C LYS A 11 -2.802 3.410 -2.902 1.00 0.00 C ATOM 123 O LYS A 11 -2.999 4.370 -2.158 1.00 0.00 O ATOM 124 CB LYS A 11 -4.787 2.934 -4.349 1.00 0.00 C ATOM 125 CG LYS A 11 -4.008 3.706 -5.400 1.00 0.00 C ATOM 126 CD LYS A 11 -4.895 4.112 -6.565 1.00 0.00 C ATOM 127 CE LYS A 11 -5.566 5.454 -6.313 1.00 0.00 C ATOM 128 NZ LYS A 11 -4.690 6.593 -6.701 1.00 0.00 N ATOM 0 H LYS A 11 -5.331 2.957 -1.751 1.00 0.00 H new ATOM 0 HA LYS A 11 -3.466 1.466 -3.498 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.288 2.091 -4.826 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.566 3.578 -3.940 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -3.569 4.596 -4.948 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.183 3.094 -5.765 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.299 4.167 -7.476 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.656 3.348 -6.728 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.498 5.505 -6.875 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.825 5.538 -5.258 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.042 7.467 -6.262 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -3.719 6.410 -6.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.696 6.699 -7.736 1.00 0.00 H new ATOM 142 N ALA A 12 -1.633 3.176 -3.488 1.00 0.00 N ATOM 143 CA ALA A 12 -0.488 4.055 -3.287 1.00 0.00 C ATOM 144 C ALA A 12 -0.606 5.314 -4.139 1.00 0.00 C ATOM 145 O ALA A 12 -0.490 5.260 -5.364 1.00 0.00 O ATOM 146 CB ALA A 12 0.805 3.319 -3.605 1.00 0.00 C ATOM 0 H ALA A 12 -1.454 2.385 -4.106 1.00 0.00 H new ATOM 0 HA ALA A 12 -0.473 4.357 -2.240 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.652 3.988 -3.450 1.00 0.00 H new ATOM 0 HB2 ALA A 12 0.902 2.454 -2.949 1.00 0.00 H new ATOM 0 HB3 ALA A 12 0.789 2.988 -4.643 1.00 0.00 H new ATOM 152 N LEU A 13 -0.837 6.446 -3.484 1.00 0.00 N ATOM 153 CA LEU A 13 -0.971 7.720 -4.182 1.00 0.00 C ATOM 154 C LEU A 13 0.396 8.276 -4.568 1.00 0.00 C ATOM 155 O LEU A 13 0.520 9.030 -5.534 1.00 0.00 O ATOM 156 CB LEU A 13 -1.715 8.729 -3.304 1.00 0.00 C ATOM 157 CG LEU A 13 -3.073 8.277 -2.766 1.00 0.00 C ATOM 158 CD1 LEU A 13 -3.646 9.320 -1.820 1.00 0.00 C ATOM 159 CD2 LEU A 13 -4.038 8.007 -3.912 1.00 0.00 C ATOM 0 H LEU A 13 -0.935 6.508 -2.471 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.544 7.548 -5.094 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -1.077 8.983 -2.457 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.861 9.643 -3.879 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.932 7.350 -2.210 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -4.613 8.981 -1.447 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -2.964 9.465 -0.982 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -3.773 10.263 -2.352 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -4.999 7.686 -3.510 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.174 8.918 -4.495 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.633 7.223 -4.552 1.00 0.00 H new ATOM 171 N TYR A 14 1.418 7.897 -3.810 1.00 0.00 N ATOM 172 CA TYR A 14 2.777 8.358 -4.073 1.00 0.00 C ATOM 173 C TYR A 14 3.785 7.234 -3.855 1.00 0.00 C ATOM 174 O TYR A 14 3.730 6.522 -2.852 1.00 0.00 O ATOM 175 CB TYR A 14 3.118 9.546 -3.173 1.00 0.00 C ATOM 176 CG TYR A 14 1.987 10.539 -3.027 1.00 0.00 C ATOM 177 CD1 TYR A 14 0.912 10.278 -2.186 1.00 0.00 C ATOM 178 CD2 TYR A 14 1.994 11.739 -3.728 1.00 0.00 C ATOM 179 CE1 TYR A 14 -0.124 11.182 -2.050 1.00 0.00 C ATOM 180 CE2 TYR A 14 0.964 12.649 -3.596 1.00 0.00 C ATOM 181 CZ TYR A 14 -0.093 12.366 -2.757 1.00 0.00 C ATOM 182 OH TYR A 14 -1.122 13.270 -2.623 1.00 0.00 O ATOM 0 H TYR A 14 1.332 7.272 -3.009 1.00 0.00 H new ATOM 0 HA TYR A 14 2.831 8.673 -5.115 1.00 0.00 H new ATOM 0 HB2 TYR A 14 3.395 9.176 -2.186 1.00 0.00 H new ATOM 0 HB3 TYR A 14 3.991 10.059 -3.577 1.00 0.00 H new ATOM 0 HD1 TYR A 14 0.886 9.353 -1.629 1.00 0.00 H new ATOM 0 HD2 TYR A 14 2.819 11.964 -4.387 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.953 10.963 -1.394 1.00 0.00 H new ATOM 0 HE2 TYR A 14 0.986 13.578 -4.147 1.00 0.00 H new ATOM 0 HH TYR A 14 -0.946 14.052 -3.187 1.00 0.00 H new ATOM 192 N SER A 15 4.706 7.082 -4.801 1.00 0.00 N ATOM 193 CA SER A 15 5.726 6.043 -4.715 1.00 0.00 C ATOM 194 C SER A 15 6.631 6.269 -3.508 1.00 0.00 C ATOM 195 O SER A 15 7.220 7.339 -3.351 1.00 0.00 O ATOM 196 CB SER A 15 6.563 6.013 -5.996 1.00 0.00 C ATOM 197 OG SER A 15 7.172 7.270 -6.236 1.00 0.00 O ATOM 0 H SER A 15 4.767 7.665 -5.636 1.00 0.00 H new ATOM 0 HA SER A 15 5.223 5.083 -4.596 1.00 0.00 H new ATOM 0 HB2 SER A 15 7.330 5.243 -5.915 1.00 0.00 H new ATOM 0 HB3 SER A 15 5.930 5.744 -6.842 1.00 0.00 H new ATOM 0 HG SER A 15 7.441 7.671 -5.383 1.00 0.00 H new ATOM 203 N PHE A 16 6.738 5.254 -2.658 1.00 0.00 N ATOM 204 CA PHE A 16 7.570 5.340 -1.464 1.00 0.00 C ATOM 205 C PHE A 16 8.750 4.376 -1.552 1.00 0.00 C ATOM 206 O PHE A 16 8.625 3.275 -2.086 1.00 0.00 O ATOM 207 CB PHE A 16 6.740 5.036 -0.215 1.00 0.00 C ATOM 208 CG PHE A 16 7.475 5.293 1.070 1.00 0.00 C ATOM 209 CD1 PHE A 16 8.116 6.502 1.287 1.00 0.00 C ATOM 210 CD2 PHE A 16 7.524 4.326 2.061 1.00 0.00 C ATOM 211 CE1 PHE A 16 8.793 6.742 2.468 1.00 0.00 C ATOM 212 CE2 PHE A 16 8.198 4.560 3.244 1.00 0.00 C ATOM 213 CZ PHE A 16 8.834 5.769 3.448 1.00 0.00 C ATOM 0 H PHE A 16 6.258 4.361 -2.774 1.00 0.00 H new ATOM 0 HA PHE A 16 7.958 6.356 -1.395 1.00 0.00 H new ATOM 0 HB2 PHE A 16 5.834 5.642 -0.234 1.00 0.00 H new ATOM 0 HB3 PHE A 16 6.426 3.993 -0.242 1.00 0.00 H new ATOM 0 HD1 PHE A 16 8.086 7.266 0.524 1.00 0.00 H new ATOM 0 HD2 PHE A 16 7.030 3.378 1.907 1.00 0.00 H new ATOM 0 HE1 PHE A 16 9.289 7.689 2.624 1.00 0.00 H new ATOM 0 HE2 PHE A 16 8.228 3.798 4.009 1.00 0.00 H new ATOM 0 HZ PHE A 16 9.362 5.953 4.372 1.00 0.00 H new ATOM 223 N GLN A 17 9.893 4.801 -1.024 1.00 0.00 N ATOM 224 CA GLN A 17 11.096 3.976 -1.044 1.00 0.00 C ATOM 225 C GLN A 17 11.469 3.523 0.364 1.00 0.00 C ATOM 226 O GLN A 17 11.909 4.324 1.188 1.00 0.00 O ATOM 227 CB GLN A 17 12.259 4.748 -1.669 1.00 0.00 C ATOM 228 CG GLN A 17 13.532 3.927 -1.802 1.00 0.00 C ATOM 229 CD GLN A 17 14.443 4.439 -2.900 1.00 0.00 C ATOM 230 OE1 GLN A 17 14.155 4.279 -4.087 1.00 0.00 O ATOM 231 NE2 GLN A 17 15.551 5.059 -2.510 1.00 0.00 N ATOM 0 H GLN A 17 10.012 5.710 -0.578 1.00 0.00 H new ATOM 0 HA GLN A 17 10.890 3.092 -1.648 1.00 0.00 H new ATOM 0 HB2 GLN A 17 11.960 5.103 -2.655 1.00 0.00 H new ATOM 0 HB3 GLN A 17 12.467 5.630 -1.063 1.00 0.00 H new ATOM 0 HG2 GLN A 17 14.069 3.940 -0.854 1.00 0.00 H new ATOM 0 HG3 GLN A 17 13.271 2.889 -2.006 1.00 0.00 H new ATOM 0 HE21 GLN A 17 15.750 5.170 -1.516 1.00 0.00 H new ATOM 0 HE22 GLN A 17 16.202 5.424 -3.205 1.00 0.00 H new ATOM 240 N ALA A 18 11.288 2.234 0.633 1.00 0.00 N ATOM 241 CA ALA A 18 11.608 1.674 1.940 1.00 0.00 C ATOM 242 C ALA A 18 13.115 1.525 2.121 1.00 0.00 C ATOM 243 O ALA A 18 13.721 0.586 1.605 1.00 0.00 O ATOM 244 CB ALA A 18 10.917 0.331 2.122 1.00 0.00 C ATOM 0 H ALA A 18 10.921 1.558 -0.037 1.00 0.00 H new ATOM 0 HA ALA A 18 11.244 2.364 2.702 1.00 0.00 H new ATOM 0 HB1 ALA A 18 11.165 -0.076 3.102 1.00 0.00 H new ATOM 0 HB2 ALA A 18 9.838 0.464 2.046 1.00 0.00 H new ATOM 0 HB3 ALA A 18 11.253 -0.359 1.348 1.00 0.00 H new ATOM 250 N ARG A 19 13.713 2.458 2.855 1.00 0.00 N ATOM 251 CA ARG A 19 15.150 2.431 3.101 1.00 0.00 C ATOM 252 C ARG A 19 15.596 1.047 3.563 1.00 0.00 C ATOM 253 O ARG A 19 16.571 0.497 3.051 1.00 0.00 O ATOM 254 CB ARG A 19 15.528 3.477 4.151 1.00 0.00 C ATOM 255 CG ARG A 19 15.868 4.836 3.561 1.00 0.00 C ATOM 256 CD ARG A 19 17.344 4.936 3.207 1.00 0.00 C ATOM 257 NE ARG A 19 17.750 6.314 2.941 1.00 0.00 N ATOM 258 CZ ARG A 19 18.961 6.653 2.511 1.00 0.00 C ATOM 259 NH1 ARG A 19 19.878 5.719 2.299 1.00 0.00 N ATOM 260 NH2 ARG A 19 19.255 7.928 2.292 1.00 0.00 N ATOM 0 H ARG A 19 13.225 3.241 3.289 1.00 0.00 H new ATOM 0 HA ARG A 19 15.658 2.664 2.166 1.00 0.00 H new ATOM 0 HB2 ARG A 19 14.701 3.591 4.852 1.00 0.00 H new ATOM 0 HB3 ARG A 19 16.382 3.114 4.722 1.00 0.00 H new ATOM 0 HG2 ARG A 19 15.266 5.007 2.668 1.00 0.00 H new ATOM 0 HG3 ARG A 19 15.610 5.619 4.274 1.00 0.00 H new ATOM 0 HD2 ARG A 19 17.941 4.533 4.025 1.00 0.00 H new ATOM 0 HD3 ARG A 19 17.549 4.322 2.330 1.00 0.00 H new ATOM 0 HE ARG A 19 17.067 7.056 3.094 1.00 0.00 H new ATOM 0 HH11 ARG A 19 19.655 4.738 2.466 1.00 0.00 H new ATOM 0 HH12 ARG A 19 20.807 5.982 1.969 1.00 0.00 H new ATOM 0 HH21 ARG A 19 18.551 8.649 2.454 1.00 0.00 H new ATOM 0 HH22 ARG A 19 20.185 8.188 1.962 1.00 0.00 H new ATOM 274 N GLN A 20 14.876 0.491 4.532 1.00 0.00 N ATOM 275 CA GLN A 20 15.200 -0.828 5.063 1.00 0.00 C ATOM 276 C GLN A 20 13.973 -1.733 5.056 1.00 0.00 C ATOM 277 O GLN A 20 12.853 -1.276 4.827 1.00 0.00 O ATOM 278 CB GLN A 20 15.752 -0.707 6.485 1.00 0.00 C ATOM 279 CG GLN A 20 17.038 0.098 6.572 1.00 0.00 C ATOM 280 CD GLN A 20 18.276 -0.759 6.395 1.00 0.00 C ATOM 281 OE1 GLN A 20 18.899 -1.179 7.372 1.00 0.00 O ATOM 282 NE2 GLN A 20 18.641 -1.023 5.146 1.00 0.00 N ATOM 0 H GLN A 20 14.065 0.933 4.965 1.00 0.00 H new ATOM 0 HA GLN A 20 15.961 -1.274 4.423 1.00 0.00 H new ATOM 0 HB2 GLN A 20 14.998 -0.242 7.120 1.00 0.00 H new ATOM 0 HB3 GLN A 20 15.931 -1.706 6.883 1.00 0.00 H new ATOM 0 HG2 GLN A 20 17.027 0.876 5.809 1.00 0.00 H new ATOM 0 HG3 GLN A 20 17.083 0.600 7.539 1.00 0.00 H new ATOM 0 HE21 GLN A 20 18.096 -0.655 4.367 1.00 0.00 H new ATOM 0 HE22 GLN A 20 19.467 -1.594 4.966 1.00 0.00 H new ATOM 291 N ASP A 21 14.191 -3.019 5.309 1.00 0.00 N ATOM 292 CA ASP A 21 13.102 -3.989 5.333 1.00 0.00 C ATOM 293 C ASP A 21 11.990 -3.534 6.272 1.00 0.00 C ATOM 294 O ASP A 21 10.807 -3.714 5.983 1.00 0.00 O ATOM 295 CB ASP A 21 13.622 -5.361 5.765 1.00 0.00 C ATOM 296 CG ASP A 21 14.957 -5.700 5.132 1.00 0.00 C ATOM 297 OD1 ASP A 21 15.179 -5.303 3.969 1.00 0.00 O ATOM 298 OD2 ASP A 21 15.780 -6.363 5.798 1.00 0.00 O ATOM 0 H ASP A 21 15.112 -3.414 5.500 1.00 0.00 H new ATOM 0 HA ASP A 21 12.694 -4.065 4.325 1.00 0.00 H new ATOM 0 HB2 ASP A 21 13.722 -5.383 6.850 1.00 0.00 H new ATOM 0 HB3 ASP A 21 12.892 -6.124 5.496 1.00 0.00 H new ATOM 303 N ASP A 22 12.377 -2.945 7.398 1.00 0.00 N ATOM 304 CA ASP A 22 11.412 -2.464 8.381 1.00 0.00 C ATOM 305 C ASP A 22 10.273 -1.711 7.700 1.00 0.00 C ATOM 306 O ASP A 22 9.145 -1.701 8.190 1.00 0.00 O ATOM 307 CB ASP A 22 12.101 -1.558 9.402 1.00 0.00 C ATOM 308 CG ASP A 22 13.086 -2.312 10.274 1.00 0.00 C ATOM 309 OD1 ASP A 22 14.208 -2.588 9.800 1.00 0.00 O ATOM 310 OD2 ASP A 22 12.735 -2.626 11.430 1.00 0.00 O ATOM 0 H ASP A 22 13.352 -2.789 7.653 1.00 0.00 H new ATOM 0 HA ASP A 22 10.994 -3.328 8.898 1.00 0.00 H new ATOM 0 HB2 ASP A 22 12.623 -0.757 8.879 1.00 0.00 H new ATOM 0 HB3 ASP A 22 11.347 -1.088 10.033 1.00 0.00 H new ATOM 315 N GLU A 23 10.579 -1.082 6.570 1.00 0.00 N ATOM 316 CA GLU A 23 9.580 -0.324 5.824 1.00 0.00 C ATOM 317 C GLU A 23 9.154 -1.077 4.568 1.00 0.00 C ATOM 318 O GLU A 23 9.766 -2.078 4.191 1.00 0.00 O ATOM 319 CB GLU A 23 10.130 1.052 5.446 1.00 0.00 C ATOM 320 CG GLU A 23 10.174 2.031 6.607 1.00 0.00 C ATOM 321 CD GLU A 23 11.278 1.713 7.597 1.00 0.00 C ATOM 322 OE1 GLU A 23 12.412 1.437 7.153 1.00 0.00 O ATOM 323 OE2 GLU A 23 11.008 1.741 8.816 1.00 0.00 O ATOM 0 H GLU A 23 11.509 -1.082 6.151 1.00 0.00 H new ATOM 0 HA GLU A 23 8.706 -0.194 6.463 1.00 0.00 H new ATOM 0 HB2 GLU A 23 11.136 0.934 5.044 1.00 0.00 H new ATOM 0 HB3 GLU A 23 9.516 1.473 4.650 1.00 0.00 H new ATOM 0 HG2 GLU A 23 10.317 3.040 6.221 1.00 0.00 H new ATOM 0 HG3 GLU A 23 9.214 2.020 7.123 1.00 0.00 H new ATOM 330 N LEU A 24 8.099 -0.590 3.923 1.00 0.00 N ATOM 331 CA LEU A 24 7.589 -1.215 2.708 1.00 0.00 C ATOM 332 C LEU A 24 7.569 -0.222 1.550 1.00 0.00 C ATOM 333 O LEU A 24 7.090 0.902 1.693 1.00 0.00 O ATOM 334 CB LEU A 24 6.182 -1.766 2.947 1.00 0.00 C ATOM 335 CG LEU A 24 5.753 -2.924 2.045 1.00 0.00 C ATOM 336 CD1 LEU A 24 4.564 -3.657 2.647 1.00 0.00 C ATOM 337 CD2 LEU A 24 5.418 -2.418 0.650 1.00 0.00 C ATOM 0 H LEU A 24 7.580 0.236 4.222 1.00 0.00 H new ATOM 0 HA LEU A 24 8.255 -2.037 2.445 1.00 0.00 H new ATOM 0 HB2 LEU A 24 6.113 -2.095 3.984 1.00 0.00 H new ATOM 0 HB3 LEU A 24 5.468 -0.951 2.823 1.00 0.00 H new ATOM 0 HG LEU A 24 6.584 -3.625 1.966 1.00 0.00 H new ATOM 0 HD11 LEU A 24 4.273 -4.478 1.992 1.00 0.00 H new ATOM 0 HD12 LEU A 24 4.838 -4.053 3.625 1.00 0.00 H new ATOM 0 HD13 LEU A 24 3.728 -2.966 2.757 1.00 0.00 H new ATOM 0 HD21 LEU A 24 5.115 -3.256 0.022 1.00 0.00 H new ATOM 0 HD22 LEU A 24 4.603 -1.697 0.711 1.00 0.00 H new ATOM 0 HD23 LEU A 24 6.296 -1.939 0.216 1.00 0.00 H new ATOM 349 N ASN A 25 8.090 -0.646 0.404 1.00 0.00 N ATOM 350 CA ASN A 25 8.131 0.206 -0.779 1.00 0.00 C ATOM 351 C ASN A 25 6.764 0.263 -1.455 1.00 0.00 C ATOM 352 O ASN A 25 5.995 -0.698 -1.407 1.00 0.00 O ATOM 353 CB ASN A 25 9.180 -0.307 -1.767 1.00 0.00 C ATOM 354 CG ASN A 25 9.435 0.670 -2.899 1.00 0.00 C ATOM 355 OD1 ASN A 25 8.502 1.244 -3.460 1.00 0.00 O ATOM 356 ND2 ASN A 25 10.704 0.862 -3.239 1.00 0.00 N ATOM 0 H ASN A 25 8.490 -1.575 0.269 1.00 0.00 H new ATOM 0 HA ASN A 25 8.403 1.213 -0.462 1.00 0.00 H new ATOM 0 HB2 ASN A 25 10.113 -0.496 -1.236 1.00 0.00 H new ATOM 0 HB3 ASN A 25 8.850 -1.260 -2.181 1.00 0.00 H new ATOM 0 HD21 ASN A 25 10.938 1.507 -3.993 1.00 0.00 H new ATOM 0 HD22 ASN A 25 11.445 0.364 -2.746 1.00 0.00 H new ATOM 363 N LEU A 26 6.469 1.394 -2.087 1.00 0.00 N ATOM 364 CA LEU A 26 5.196 1.576 -2.774 1.00 0.00 C ATOM 365 C LEU A 26 5.399 2.256 -4.125 1.00 0.00 C ATOM 366 O LEU A 26 6.256 3.127 -4.269 1.00 0.00 O ATOM 367 CB LEU A 26 4.243 2.405 -1.912 1.00 0.00 C ATOM 368 CG LEU A 26 4.168 2.020 -0.434 1.00 0.00 C ATOM 369 CD1 LEU A 26 3.546 3.145 0.380 1.00 0.00 C ATOM 370 CD2 LEU A 26 3.377 0.732 -0.258 1.00 0.00 C ATOM 0 H LEU A 26 7.094 2.198 -2.138 1.00 0.00 H new ATOM 0 HA LEU A 26 4.759 0.592 -2.945 1.00 0.00 H new ATOM 0 HB2 LEU A 26 4.541 3.451 -1.980 1.00 0.00 H new ATOM 0 HB3 LEU A 26 3.242 2.330 -2.337 1.00 0.00 H new ATOM 0 HG LEU A 26 5.182 1.853 -0.070 1.00 0.00 H new ATOM 0 HD11 LEU A 26 3.501 2.853 1.429 1.00 0.00 H new ATOM 0 HD12 LEU A 26 4.153 4.045 0.280 1.00 0.00 H new ATOM 0 HD13 LEU A 26 2.538 3.344 0.015 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.334 0.473 0.800 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.365 0.871 -0.639 1.00 0.00 H new ATOM 0 HD23 LEU A 26 3.864 -0.072 -0.809 1.00 0.00 H new ATOM 382 N GLU A 27 4.603 1.851 -5.110 1.00 0.00 N ATOM 383 CA GLU A 27 4.696 2.423 -6.449 1.00 0.00 C ATOM 384 C GLU A 27 3.403 3.141 -6.824 1.00 0.00 C ATOM 385 O GLU A 27 2.319 2.770 -6.373 1.00 0.00 O ATOM 386 CB GLU A 27 5.001 1.329 -7.474 1.00 0.00 C ATOM 387 CG GLU A 27 6.487 1.103 -7.700 1.00 0.00 C ATOM 388 CD GLU A 27 7.182 0.532 -6.479 1.00 0.00 C ATOM 389 OE1 GLU A 27 7.025 -0.680 -6.221 1.00 0.00 O ATOM 390 OE2 GLU A 27 7.882 1.296 -5.782 1.00 0.00 O ATOM 0 H GLU A 27 3.888 1.131 -5.007 1.00 0.00 H new ATOM 0 HA GLU A 27 5.508 3.150 -6.451 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.546 0.395 -7.142 1.00 0.00 H new ATOM 0 HB3 GLU A 27 4.534 1.592 -8.423 1.00 0.00 H new ATOM 0 HG2 GLU A 27 6.624 0.424 -8.542 1.00 0.00 H new ATOM 0 HG3 GLU A 27 6.957 2.048 -7.973 1.00 0.00 H new ATOM 397 N LYS A 28 3.525 4.172 -7.653 1.00 0.00 N ATOM 398 CA LYS A 28 2.368 4.944 -8.091 1.00 0.00 C ATOM 399 C LYS A 28 1.225 4.022 -8.506 1.00 0.00 C ATOM 400 O LYS A 28 1.330 3.291 -9.489 1.00 0.00 O ATOM 401 CB LYS A 28 2.750 5.856 -9.258 1.00 0.00 C ATOM 402 CG LYS A 28 1.850 7.072 -9.400 1.00 0.00 C ATOM 403 CD LYS A 28 2.381 8.254 -8.605 1.00 0.00 C ATOM 404 CE LYS A 28 1.354 9.373 -8.519 1.00 0.00 C ATOM 405 NZ LYS A 28 1.990 10.688 -8.230 1.00 0.00 N ATOM 0 H LYS A 28 4.415 4.493 -8.036 1.00 0.00 H new ATOM 0 HA LYS A 28 2.033 5.556 -7.254 1.00 0.00 H new ATOM 0 HB2 LYS A 28 3.779 6.190 -9.126 1.00 0.00 H new ATOM 0 HB3 LYS A 28 2.718 5.281 -10.183 1.00 0.00 H new ATOM 0 HG2 LYS A 28 1.770 7.346 -10.452 1.00 0.00 H new ATOM 0 HG3 LYS A 28 0.845 6.824 -9.058 1.00 0.00 H new ATOM 0 HD2 LYS A 28 2.650 7.927 -7.601 1.00 0.00 H new ATOM 0 HD3 LYS A 28 3.291 8.629 -9.073 1.00 0.00 H new ATOM 0 HE2 LYS A 28 0.804 9.434 -9.458 1.00 0.00 H new ATOM 0 HE3 LYS A 28 0.629 9.141 -7.739 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 1.257 11.424 -8.179 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 2.494 10.638 -7.322 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 2.664 10.922 -8.987 1.00 0.00 H new ATOM 419 N GLY A 29 0.133 4.064 -7.749 1.00 0.00 N ATOM 420 CA GLY A 29 -1.014 3.230 -8.055 1.00 0.00 C ATOM 421 C GLY A 29 -0.762 1.765 -7.755 1.00 0.00 C ATOM 422 O GLY A 29 -0.806 0.925 -8.654 1.00 0.00 O ATOM 0 H GLY A 29 0.022 4.661 -6.929 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -1.873 3.573 -7.479 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -1.271 3.343 -9.108 1.00 0.00 H new ATOM 426 N ASP A 30 -0.495 1.459 -6.491 1.00 0.00 N ATOM 427 CA ASP A 30 -0.234 0.085 -6.076 1.00 0.00 C ATOM 428 C ASP A 30 -1.089 -0.289 -4.869 1.00 0.00 C ATOM 429 O ASP A 30 -1.083 0.405 -3.852 1.00 0.00 O ATOM 430 CB ASP A 30 1.248 -0.096 -5.743 1.00 0.00 C ATOM 431 CG ASP A 30 2.065 -0.514 -6.949 1.00 0.00 C ATOM 432 OD1 ASP A 30 2.439 0.370 -7.747 1.00 0.00 O ATOM 433 OD2 ASP A 30 2.331 -1.726 -7.095 1.00 0.00 O ATOM 0 H ASP A 30 -0.453 2.143 -5.736 1.00 0.00 H new ATOM 0 HA ASP A 30 -0.496 -0.575 -6.903 1.00 0.00 H new ATOM 0 HB2 ASP A 30 1.645 0.838 -5.345 1.00 0.00 H new ATOM 0 HB3 ASP A 30 1.352 -0.846 -4.959 1.00 0.00 H new ATOM 438 N ILE A 31 -1.824 -1.390 -4.990 1.00 0.00 N ATOM 439 CA ILE A 31 -2.684 -1.856 -3.909 1.00 0.00 C ATOM 440 C ILE A 31 -1.879 -2.601 -2.849 1.00 0.00 C ATOM 441 O ILE A 31 -1.093 -3.494 -3.165 1.00 0.00 O ATOM 442 CB ILE A 31 -3.798 -2.780 -4.435 1.00 0.00 C ATOM 443 CG1 ILE A 31 -4.741 -2.004 -5.357 1.00 0.00 C ATOM 444 CG2 ILE A 31 -4.569 -3.394 -3.276 1.00 0.00 C ATOM 445 CD1 ILE A 31 -5.055 -0.609 -4.865 1.00 0.00 C ATOM 0 H ILE A 31 -1.841 -1.975 -5.825 1.00 0.00 H new ATOM 0 HA ILE A 31 -3.138 -0.971 -3.462 1.00 0.00 H new ATOM 0 HB ILE A 31 -3.340 -3.586 -5.009 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -4.294 -1.939 -6.349 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -5.672 -2.561 -5.463 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -5.353 -4.044 -3.664 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -3.889 -3.977 -2.655 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -5.019 -2.602 -2.678 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -5.728 -0.118 -5.568 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -5.531 -0.667 -3.886 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -4.132 -0.035 -4.786 1.00 0.00 H new ATOM 457 N VAL A 32 -2.083 -2.230 -1.590 1.00 0.00 N ATOM 458 CA VAL A 32 -1.380 -2.864 -0.482 1.00 0.00 C ATOM 459 C VAL A 32 -2.360 -3.425 0.543 1.00 0.00 C ATOM 460 O VAL A 32 -3.167 -2.689 1.111 1.00 0.00 O ATOM 461 CB VAL A 32 -0.430 -1.876 0.220 1.00 0.00 C ATOM 462 CG1 VAL A 32 0.299 -2.558 1.368 1.00 0.00 C ATOM 463 CG2 VAL A 32 0.559 -1.289 -0.776 1.00 0.00 C ATOM 0 H VAL A 32 -2.730 -1.493 -1.311 1.00 0.00 H new ATOM 0 HA VAL A 32 -0.795 -3.680 -0.905 1.00 0.00 H new ATOM 0 HB VAL A 32 -1.024 -1.060 0.632 1.00 0.00 H new ATOM 0 HG11 VAL A 32 0.965 -1.844 1.851 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -0.427 -2.925 2.093 1.00 0.00 H new ATOM 0 HG13 VAL A 32 0.882 -3.395 0.983 1.00 0.00 H new ATOM 0 HG21 VAL A 32 1.223 -0.593 -0.263 1.00 0.00 H new ATOM 0 HG22 VAL A 32 1.148 -2.092 -1.220 1.00 0.00 H new ATOM 0 HG23 VAL A 32 0.016 -0.761 -1.560 1.00 0.00 H new ATOM 473 N ILE A 33 -2.283 -4.731 0.774 1.00 0.00 N ATOM 474 CA ILE A 33 -3.163 -5.390 1.732 1.00 0.00 C ATOM 475 C ILE A 33 -2.948 -4.845 3.140 1.00 0.00 C ATOM 476 O ILE A 33 -1.867 -4.985 3.712 1.00 0.00 O ATOM 477 CB ILE A 33 -2.941 -6.914 1.744 1.00 0.00 C ATOM 478 CG1 ILE A 33 -3.211 -7.501 0.357 1.00 0.00 C ATOM 479 CG2 ILE A 33 -3.834 -7.570 2.786 1.00 0.00 C ATOM 480 CD1 ILE A 33 -2.591 -8.865 0.147 1.00 0.00 C ATOM 0 H ILE A 33 -1.621 -5.354 0.311 1.00 0.00 H new ATOM 0 HA ILE A 33 -4.186 -5.183 1.417 1.00 0.00 H new ATOM 0 HB ILE A 33 -1.902 -7.114 2.006 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -4.288 -7.573 0.205 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -2.828 -6.816 -0.399 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -3.666 -8.647 2.783 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -3.598 -7.169 3.772 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -4.878 -7.365 2.551 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -2.823 -9.219 -0.857 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -1.510 -8.796 0.266 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -2.993 -9.564 0.880 1.00 0.00 H new ATOM 492 N ILE A 34 -3.985 -4.226 3.693 1.00 0.00 N ATOM 493 CA ILE A 34 -3.911 -3.663 5.036 1.00 0.00 C ATOM 494 C ILE A 34 -4.045 -4.751 6.096 1.00 0.00 C ATOM 495 O ILE A 34 -5.020 -5.504 6.110 1.00 0.00 O ATOM 496 CB ILE A 34 -5.005 -2.604 5.264 1.00 0.00 C ATOM 497 CG1 ILE A 34 -4.824 -1.436 4.292 1.00 0.00 C ATOM 498 CG2 ILE A 34 -4.975 -2.112 6.703 1.00 0.00 C ATOM 499 CD1 ILE A 34 -6.090 -0.640 4.061 1.00 0.00 C ATOM 0 H ILE A 34 -4.886 -4.101 3.232 1.00 0.00 H new ATOM 0 HA ILE A 34 -2.934 -3.189 5.126 1.00 0.00 H new ATOM 0 HB ILE A 34 -5.977 -3.061 5.078 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.051 -0.770 4.676 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -4.467 -1.821 3.337 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -5.754 -1.364 6.848 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -5.147 -2.951 7.378 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -4.002 -1.669 6.916 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -5.887 0.171 3.362 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -6.859 -1.292 3.647 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -6.437 -0.225 5.007 1.00 0.00 H new ATOM 511 N HIS A 35 -3.059 -4.828 6.985 1.00 0.00 N ATOM 512 CA HIS A 35 -3.068 -5.823 8.052 1.00 0.00 C ATOM 513 C HIS A 35 -3.313 -5.165 9.406 1.00 0.00 C ATOM 514 O HIS A 35 -4.198 -5.578 10.155 1.00 0.00 O ATOM 515 CB HIS A 35 -1.744 -6.587 8.075 1.00 0.00 C ATOM 516 CG HIS A 35 -1.662 -7.676 7.050 1.00 0.00 C ATOM 517 ND1 HIS A 35 -1.214 -8.948 7.337 1.00 0.00 N ATOM 518 CD2 HIS A 35 -1.975 -7.677 5.733 1.00 0.00 C ATOM 519 CE1 HIS A 35 -1.254 -9.684 6.240 1.00 0.00 C ATOM 520 NE2 HIS A 35 -1.713 -8.936 5.253 1.00 0.00 N ATOM 0 H HIS A 35 -2.245 -4.214 6.988 1.00 0.00 H new ATOM 0 HA HIS A 35 -3.880 -6.523 7.856 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -0.926 -5.885 7.913 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -1.601 -7.020 9.065 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -2.359 -6.842 5.165 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -0.961 -10.721 6.164 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -1.850 -9.244 4.290 1.00 0.00 H new ATOM 529 N GLU A 36 -2.524 -4.141 9.713 1.00 0.00 N ATOM 530 CA GLU A 36 -2.656 -3.428 10.978 1.00 0.00 C ATOM 531 C GLU A 36 -2.299 -1.953 10.811 1.00 0.00 C ATOM 532 O GLU A 36 -1.337 -1.609 10.124 1.00 0.00 O ATOM 533 CB GLU A 36 -1.759 -4.063 12.043 1.00 0.00 C ATOM 534 CG GLU A 36 -2.107 -5.511 12.346 1.00 0.00 C ATOM 535 CD GLU A 36 -0.924 -6.296 12.879 1.00 0.00 C ATOM 536 OE1 GLU A 36 -0.034 -6.646 12.075 1.00 0.00 O ATOM 537 OE2 GLU A 36 -0.887 -6.560 14.099 1.00 0.00 O ATOM 0 H GLU A 36 -1.787 -3.786 9.104 1.00 0.00 H new ATOM 0 HA GLU A 36 -3.695 -3.499 11.299 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -0.722 -4.009 11.712 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -1.831 -3.481 12.962 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -2.917 -5.541 13.075 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -2.477 -5.989 11.439 1.00 0.00 H new ATOM 544 N LYS A 37 -3.082 -1.086 11.445 1.00 0.00 N ATOM 545 CA LYS A 37 -2.850 0.351 11.369 1.00 0.00 C ATOM 546 C LYS A 37 -2.932 0.989 12.752 1.00 0.00 C ATOM 547 O LYS A 37 -3.095 2.203 12.879 1.00 0.00 O ATOM 548 CB LYS A 37 -3.871 1.004 10.433 1.00 0.00 C ATOM 549 CG LYS A 37 -4.055 0.262 9.121 1.00 0.00 C ATOM 550 CD LYS A 37 -5.214 0.828 8.318 1.00 0.00 C ATOM 551 CE LYS A 37 -6.533 0.180 8.712 1.00 0.00 C ATOM 552 NZ LYS A 37 -7.617 0.495 7.740 1.00 0.00 N ATOM 0 H LYS A 37 -3.883 -1.354 12.017 1.00 0.00 H new ATOM 0 HA LYS A 37 -1.847 0.512 10.973 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -4.832 1.066 10.944 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -3.556 2.026 10.222 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -3.139 0.326 8.534 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -4.232 -0.795 9.321 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -5.275 1.905 8.475 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -5.033 0.670 7.255 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -6.403 -0.900 8.774 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -6.824 0.523 9.705 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -8.541 0.292 8.172 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -7.570 1.501 7.481 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -7.498 -0.088 6.887 1.00 0.00 H new ATOM 566 N LYS A 38 -2.817 0.164 13.787 1.00 0.00 N ATOM 567 CA LYS A 38 -2.874 0.647 15.161 1.00 0.00 C ATOM 568 C LYS A 38 -2.008 1.890 15.338 1.00 0.00 C ATOM 569 O LYS A 38 -2.339 2.782 16.119 1.00 0.00 O ATOM 570 CB LYS A 38 -2.418 -0.448 16.128 1.00 0.00 C ATOM 571 CG LYS A 38 -0.931 -0.747 16.049 1.00 0.00 C ATOM 572 CD LYS A 38 -0.611 -1.683 14.895 1.00 0.00 C ATOM 573 CE LYS A 38 0.659 -2.478 15.158 1.00 0.00 C ATOM 574 NZ LYS A 38 1.882 -1.693 14.832 1.00 0.00 N ATOM 0 H LYS A 38 -2.684 -0.843 13.700 1.00 0.00 H new ATOM 0 HA LYS A 38 -3.908 0.912 15.383 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -2.666 -0.149 17.146 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -2.975 -1.361 15.919 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -0.378 0.184 15.928 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -0.599 -1.195 16.985 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -1.444 -2.368 14.739 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -0.497 -1.106 13.978 1.00 0.00 H new ATOM 0 HE2 LYS A 38 0.689 -2.779 16.205 1.00 0.00 H new ATOM 0 HE3 LYS A 38 0.645 -3.392 14.564 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 2.726 -2.269 15.025 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 1.866 -1.427 13.827 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 1.909 -0.833 15.417 1.00 0.00 H new ATOM 588 N GLU A 39 -0.899 1.942 14.607 1.00 0.00 N ATOM 589 CA GLU A 39 0.014 3.076 14.684 1.00 0.00 C ATOM 590 C GLU A 39 -0.613 4.322 14.064 1.00 0.00 C ATOM 591 O GLU A 39 -1.536 4.227 13.255 1.00 0.00 O ATOM 592 CB GLU A 39 1.330 2.749 13.976 1.00 0.00 C ATOM 593 CG GLU A 39 2.521 3.521 14.519 1.00 0.00 C ATOM 594 CD GLU A 39 2.626 3.445 16.030 1.00 0.00 C ATOM 595 OE1 GLU A 39 3.209 2.464 16.535 1.00 0.00 O ATOM 596 OE2 GLU A 39 2.124 4.367 16.707 1.00 0.00 O ATOM 0 H GLU A 39 -0.611 1.212 13.955 1.00 0.00 H new ATOM 0 HA GLU A 39 0.216 3.276 15.736 1.00 0.00 H new ATOM 0 HB2 GLU A 39 1.527 1.681 14.069 1.00 0.00 H new ATOM 0 HB3 GLU A 39 1.224 2.962 12.912 1.00 0.00 H new ATOM 0 HG2 GLU A 39 3.436 3.129 14.075 1.00 0.00 H new ATOM 0 HG3 GLU A 39 2.441 4.565 14.216 1.00 0.00 H new ATOM 603 N GLU A 40 -0.106 5.488 14.451 1.00 0.00 N ATOM 604 CA GLU A 40 -0.618 6.752 13.935 1.00 0.00 C ATOM 605 C GLU A 40 0.091 7.137 12.639 1.00 0.00 C ATOM 606 O GLU A 40 1.225 7.615 12.657 1.00 0.00 O ATOM 607 CB GLU A 40 -0.442 7.862 14.974 1.00 0.00 C ATOM 608 CG GLU A 40 -0.966 7.493 16.352 1.00 0.00 C ATOM 609 CD GLU A 40 -1.279 8.709 17.202 1.00 0.00 C ATOM 610 OE1 GLU A 40 -0.451 9.644 17.226 1.00 0.00 O ATOM 611 OE2 GLU A 40 -2.351 8.727 17.842 1.00 0.00 O ATOM 0 H GLU A 40 0.658 5.584 15.120 1.00 0.00 H new ATOM 0 HA GLU A 40 -1.680 6.626 13.725 1.00 0.00 H new ATOM 0 HB2 GLU A 40 0.616 8.111 15.052 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -0.956 8.758 14.627 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -1.866 6.888 16.244 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -0.227 6.877 16.864 1.00 0.00 H new ATOM 618 N GLY A 41 -0.587 6.925 11.515 1.00 0.00 N ATOM 619 CA GLY A 41 -0.007 7.254 10.226 1.00 0.00 C ATOM 620 C GLY A 41 0.796 6.109 9.642 1.00 0.00 C ATOM 621 O GLY A 41 0.825 5.919 8.426 1.00 0.00 O ATOM 0 H GLY A 41 -1.527 6.531 11.474 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -0.802 7.527 9.532 1.00 0.00 H new ATOM 0 HA3 GLY A 41 0.636 8.127 10.333 1.00 0.00 H new ATOM 625 N TRP A 42 1.451 5.345 10.509 1.00 0.00 N ATOM 626 CA TRP A 42 2.260 4.213 10.072 1.00 0.00 C ATOM 627 C TRP A 42 1.397 2.972 9.871 1.00 0.00 C ATOM 628 O TRP A 42 0.967 2.342 10.837 1.00 0.00 O ATOM 629 CB TRP A 42 3.363 3.924 11.092 1.00 0.00 C ATOM 630 CG TRP A 42 4.235 5.109 11.376 1.00 0.00 C ATOM 631 CD1 TRP A 42 3.967 6.137 12.235 1.00 0.00 C ATOM 632 CD2 TRP A 42 5.515 5.389 10.798 1.00 0.00 C ATOM 633 NE1 TRP A 42 5.004 7.039 12.226 1.00 0.00 N ATOM 634 CE2 TRP A 42 5.966 6.602 11.354 1.00 0.00 C ATOM 635 CE3 TRP A 42 6.325 4.732 9.868 1.00 0.00 C ATOM 636 CZ2 TRP A 42 7.189 7.170 11.007 1.00 0.00 C ATOM 637 CZ3 TRP A 42 7.538 5.297 9.525 1.00 0.00 C ATOM 638 CH2 TRP A 42 7.962 6.505 10.094 1.00 0.00 C ATOM 0 H TRP A 42 1.438 5.489 11.519 1.00 0.00 H new ATOM 0 HA TRP A 42 2.717 4.472 9.117 1.00 0.00 H new ATOM 0 HB2 TRP A 42 2.908 3.586 12.023 1.00 0.00 H new ATOM 0 HB3 TRP A 42 3.982 3.106 10.724 1.00 0.00 H new ATOM 0 HD1 TRP A 42 3.072 6.228 12.833 1.00 0.00 H new ATOM 0 HE1 TRP A 42 5.050 7.895 12.779 1.00 0.00 H new ATOM 0 HE3 TRP A 42 6.008 3.799 9.425 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 7.516 8.102 11.443 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 8.171 4.799 8.805 1.00 0.00 H new ATOM 0 HH2 TRP A 42 8.917 6.919 9.807 1.00 0.00 H new ATOM 649 N TRP A 43 1.149 2.627 8.613 1.00 0.00 N ATOM 650 CA TRP A 43 0.337 1.460 8.287 1.00 0.00 C ATOM 651 C TRP A 43 1.213 0.231 8.068 1.00 0.00 C ATOM 652 O TRP A 43 2.356 0.343 7.624 1.00 0.00 O ATOM 653 CB TRP A 43 -0.505 1.731 7.039 1.00 0.00 C ATOM 654 CG TRP A 43 -1.686 2.616 7.301 1.00 0.00 C ATOM 655 CD1 TRP A 43 -1.862 3.457 8.362 1.00 0.00 C ATOM 656 CD2 TRP A 43 -2.857 2.745 6.486 1.00 0.00 C ATOM 657 NE1 TRP A 43 -3.071 4.101 8.257 1.00 0.00 N ATOM 658 CE2 TRP A 43 -3.700 3.683 7.114 1.00 0.00 C ATOM 659 CE3 TRP A 43 -3.273 2.162 5.286 1.00 0.00 C ATOM 660 CZ2 TRP A 43 -4.934 4.047 6.582 1.00 0.00 C ATOM 661 CZ3 TRP A 43 -4.499 2.525 4.760 1.00 0.00 C ATOM 662 CH2 TRP A 43 -5.317 3.460 5.407 1.00 0.00 C ATOM 0 H TRP A 43 1.498 3.138 7.802 1.00 0.00 H new ATOM 0 HA TRP A 43 -0.327 1.264 9.129 1.00 0.00 H new ATOM 0 HB2 TRP A 43 0.124 2.192 6.278 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -0.854 0.782 6.632 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -1.154 3.596 9.166 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -3.440 4.780 8.922 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -2.648 1.441 4.779 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -5.567 4.767 7.079 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -4.832 2.080 3.834 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -6.269 3.723 4.970 1.00 0.00 H new ATOM 673 N PHE A 44 0.670 -0.941 8.380 1.00 0.00 N ATOM 674 CA PHE A 44 1.403 -2.190 8.217 1.00 0.00 C ATOM 675 C PHE A 44 0.632 -3.162 7.329 1.00 0.00 C ATOM 676 O PHE A 44 -0.461 -3.606 7.679 1.00 0.00 O ATOM 677 CB PHE A 44 1.671 -2.831 9.581 1.00 0.00 C ATOM 678 CG PHE A 44 2.494 -4.085 9.503 1.00 0.00 C ATOM 679 CD1 PHE A 44 3.870 -4.018 9.352 1.00 0.00 C ATOM 680 CD2 PHE A 44 1.892 -5.330 9.580 1.00 0.00 C ATOM 681 CE1 PHE A 44 4.631 -5.170 9.280 1.00 0.00 C ATOM 682 CE2 PHE A 44 2.648 -6.485 9.509 1.00 0.00 C ATOM 683 CZ PHE A 44 4.018 -6.405 9.358 1.00 0.00 C ATOM 0 H PHE A 44 -0.275 -1.051 8.747 1.00 0.00 H new ATOM 0 HA PHE A 44 2.355 -1.963 7.736 1.00 0.00 H new ATOM 0 HB2 PHE A 44 2.182 -2.110 10.218 1.00 0.00 H new ATOM 0 HB3 PHE A 44 0.719 -3.060 10.059 1.00 0.00 H new ATOM 0 HD1 PHE A 44 4.354 -3.054 9.290 1.00 0.00 H new ATOM 0 HD2 PHE A 44 0.821 -5.399 9.697 1.00 0.00 H new ATOM 0 HE1 PHE A 44 5.703 -5.104 9.163 1.00 0.00 H new ATOM 0 HE2 PHE A 44 2.167 -7.450 9.572 1.00 0.00 H new ATOM 0 HZ PHE A 44 4.609 -7.307 9.301 1.00 0.00 H new ATOM 693 N GLY A 45 1.209 -3.488 6.176 1.00 0.00 N ATOM 694 CA GLY A 45 0.562 -4.403 5.255 1.00 0.00 C ATOM 695 C GLY A 45 1.502 -4.900 4.175 1.00 0.00 C ATOM 696 O GLY A 45 2.695 -4.594 4.191 1.00 0.00 O ATOM 0 H GLY A 45 2.113 -3.134 5.864 1.00 0.00 H new ATOM 0 HA2 GLY A 45 0.169 -5.255 5.810 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -0.289 -3.905 4.791 1.00 0.00 H new ATOM 700 N SER A 46 0.966 -5.670 3.233 1.00 0.00 N ATOM 701 CA SER A 46 1.767 -6.214 2.143 1.00 0.00 C ATOM 702 C SER A 46 1.345 -5.612 0.806 1.00 0.00 C ATOM 703 O SER A 46 0.155 -5.487 0.516 1.00 0.00 O ATOM 704 CB SER A 46 1.632 -7.737 2.095 1.00 0.00 C ATOM 705 OG SER A 46 2.059 -8.248 0.843 1.00 0.00 O ATOM 0 H SER A 46 -0.020 -5.931 3.203 1.00 0.00 H new ATOM 0 HA SER A 46 2.810 -5.954 2.326 1.00 0.00 H new ATOM 0 HB2 SER A 46 2.224 -8.183 2.894 1.00 0.00 H new ATOM 0 HB3 SER A 46 0.594 -8.019 2.272 1.00 0.00 H new ATOM 0 HG SER A 46 1.964 -9.223 0.838 1.00 0.00 H new ATOM 711 N LEU A 47 2.330 -5.241 -0.005 1.00 0.00 N ATOM 712 CA LEU A 47 2.063 -4.652 -1.312 1.00 0.00 C ATOM 713 C LEU A 47 1.958 -5.731 -2.385 1.00 0.00 C ATOM 714 O LEU A 47 0.864 -6.066 -2.838 1.00 0.00 O ATOM 715 CB LEU A 47 3.165 -3.657 -1.680 1.00 0.00 C ATOM 716 CG LEU A 47 3.277 -3.296 -3.162 1.00 0.00 C ATOM 717 CD1 LEU A 47 1.903 -3.008 -3.746 1.00 0.00 C ATOM 718 CD2 LEU A 47 4.201 -2.102 -3.351 1.00 0.00 C ATOM 0 H LEU A 47 3.320 -5.338 0.220 1.00 0.00 H new ATOM 0 HA LEU A 47 1.110 -4.126 -1.257 1.00 0.00 H new ATOM 0 HB2 LEU A 47 3.002 -2.739 -1.115 1.00 0.00 H new ATOM 0 HB3 LEU A 47 4.121 -4.067 -1.353 1.00 0.00 H new ATOM 0 HG LEU A 47 3.703 -4.147 -3.693 1.00 0.00 H new ATOM 0 HD11 LEU A 47 2.002 -2.753 -4.801 1.00 0.00 H new ATOM 0 HD12 LEU A 47 1.272 -3.891 -3.644 1.00 0.00 H new ATOM 0 HD13 LEU A 47 1.448 -2.173 -3.212 1.00 0.00 H new ATOM 0 HD21 LEU A 47 4.269 -1.859 -4.411 1.00 0.00 H new ATOM 0 HD22 LEU A 47 3.804 -1.245 -2.807 1.00 0.00 H new ATOM 0 HD23 LEU A 47 5.193 -2.346 -2.970 1.00 0.00 H new ATOM 730 N ASN A 48 3.104 -6.274 -2.785 1.00 0.00 N ATOM 731 CA ASN A 48 3.141 -7.317 -3.804 1.00 0.00 C ATOM 732 C ASN A 48 3.703 -8.615 -3.233 1.00 0.00 C ATOM 733 O ASN A 48 4.418 -9.347 -3.916 1.00 0.00 O ATOM 734 CB ASN A 48 3.984 -6.864 -4.998 1.00 0.00 C ATOM 735 CG ASN A 48 3.159 -6.146 -6.048 1.00 0.00 C ATOM 736 OD1 ASN A 48 1.951 -6.358 -6.158 1.00 0.00 O ATOM 737 ND2 ASN A 48 3.810 -5.291 -6.828 1.00 0.00 N ATOM 0 H ASN A 48 4.019 -6.009 -2.419 1.00 0.00 H new ATOM 0 HA ASN A 48 2.120 -7.500 -4.138 1.00 0.00 H new ATOM 0 HB2 ASN A 48 4.778 -6.203 -4.649 1.00 0.00 H new ATOM 0 HB3 ASN A 48 4.466 -7.731 -5.449 1.00 0.00 H new ATOM 0 HD21 ASN A 48 3.308 -4.779 -7.554 1.00 0.00 H new ATOM 0 HD22 ASN A 48 4.812 -5.146 -6.702 1.00 0.00 H new ATOM 744 N GLY A 49 3.375 -8.893 -1.975 1.00 0.00 N ATOM 745 CA GLY A 49 3.856 -10.103 -1.333 1.00 0.00 C ATOM 746 C GLY A 49 4.859 -9.816 -0.233 1.00 0.00 C ATOM 747 O GLY A 49 5.356 -10.735 0.419 1.00 0.00 O ATOM 0 H GLY A 49 2.785 -8.302 -1.389 1.00 0.00 H new ATOM 0 HA2 GLY A 49 3.011 -10.650 -0.916 1.00 0.00 H new ATOM 0 HA3 GLY A 49 4.316 -10.749 -2.081 1.00 0.00 H new ATOM 751 N LYS A 50 5.161 -8.539 -0.028 1.00 0.00 N ATOM 752 CA LYS A 50 6.112 -8.132 1.000 1.00 0.00 C ATOM 753 C LYS A 50 5.446 -7.223 2.028 1.00 0.00 C ATOM 754 O LYS A 50 4.908 -6.170 1.685 1.00 0.00 O ATOM 755 CB LYS A 50 7.304 -7.414 0.364 1.00 0.00 C ATOM 756 CG LYS A 50 8.441 -8.345 -0.020 1.00 0.00 C ATOM 757 CD LYS A 50 9.604 -7.583 -0.632 1.00 0.00 C ATOM 758 CE LYS A 50 10.563 -7.078 0.436 1.00 0.00 C ATOM 759 NZ LYS A 50 11.638 -6.225 -0.142 1.00 0.00 N ATOM 0 H LYS A 50 4.761 -7.767 -0.561 1.00 0.00 H new ATOM 0 HA LYS A 50 6.465 -9.029 1.509 1.00 0.00 H new ATOM 0 HB2 LYS A 50 6.965 -6.882 -0.525 1.00 0.00 H new ATOM 0 HB3 LYS A 50 7.679 -6.664 1.060 1.00 0.00 H new ATOM 0 HG2 LYS A 50 8.783 -8.886 0.862 1.00 0.00 H new ATOM 0 HG3 LYS A 50 8.079 -9.089 -0.729 1.00 0.00 H new ATOM 0 HD2 LYS A 50 10.139 -8.230 -1.327 1.00 0.00 H new ATOM 0 HD3 LYS A 50 9.225 -6.740 -1.210 1.00 0.00 H new ATOM 0 HE2 LYS A 50 10.009 -6.508 1.182 1.00 0.00 H new ATOM 0 HE3 LYS A 50 11.011 -7.927 0.952 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 12.270 -5.901 0.618 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 12.183 -6.776 -0.835 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 11.212 -5.401 -0.613 1.00 0.00 H new ATOM 773 N LYS A 51 5.489 -7.635 3.290 1.00 0.00 N ATOM 774 CA LYS A 51 4.893 -6.857 4.370 1.00 0.00 C ATOM 775 C LYS A 51 5.902 -5.874 4.954 1.00 0.00 C ATOM 776 O LYS A 51 7.110 -6.102 4.897 1.00 0.00 O ATOM 777 CB LYS A 51 4.374 -7.787 5.470 1.00 0.00 C ATOM 778 CG LYS A 51 2.919 -8.185 5.294 1.00 0.00 C ATOM 779 CD LYS A 51 2.300 -8.631 6.609 1.00 0.00 C ATOM 780 CE LYS A 51 2.501 -10.120 6.843 1.00 0.00 C ATOM 781 NZ LYS A 51 2.497 -10.459 8.293 1.00 0.00 N ATOM 0 H LYS A 51 5.931 -8.504 3.591 1.00 0.00 H new ATOM 0 HA LYS A 51 4.058 -6.290 3.958 1.00 0.00 H new ATOM 0 HB2 LYS A 51 4.988 -8.687 5.492 1.00 0.00 H new ATOM 0 HB3 LYS A 51 4.493 -7.296 6.436 1.00 0.00 H new ATOM 0 HG2 LYS A 51 2.356 -7.342 4.893 1.00 0.00 H new ATOM 0 HG3 LYS A 51 2.847 -8.992 4.565 1.00 0.00 H new ATOM 0 HD2 LYS A 51 2.745 -8.069 7.431 1.00 0.00 H new ATOM 0 HD3 LYS A 51 1.234 -8.403 6.607 1.00 0.00 H new ATOM 0 HE2 LYS A 51 1.712 -10.677 6.338 1.00 0.00 H new ATOM 0 HE3 LYS A 51 3.446 -10.433 6.399 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 2.637 -11.483 8.411 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 3.266 -9.947 8.771 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 1.585 -10.184 8.711 1.00 0.00 H new ATOM 795 N GLY A 52 5.399 -4.781 5.518 1.00 0.00 N ATOM 796 CA GLY A 52 6.271 -3.780 6.106 1.00 0.00 C ATOM 797 C GLY A 52 5.508 -2.576 6.620 1.00 0.00 C ATOM 798 O GLY A 52 4.279 -2.531 6.543 1.00 0.00 O ATOM 0 H GLY A 52 4.403 -4.570 5.579 1.00 0.00 H new ATOM 0 HA2 GLY A 52 6.832 -4.228 6.926 1.00 0.00 H new ATOM 0 HA3 GLY A 52 6.999 -3.455 5.363 1.00 0.00 H new ATOM 802 N HIS A 53 6.236 -1.598 7.149 1.00 0.00 N ATOM 803 CA HIS A 53 5.619 -0.387 7.679 1.00 0.00 C ATOM 804 C HIS A 53 5.687 0.748 6.662 1.00 0.00 C ATOM 805 O HIS A 53 6.765 1.260 6.359 1.00 0.00 O ATOM 806 CB HIS A 53 6.308 0.035 8.978 1.00 0.00 C ATOM 807 CG HIS A 53 6.093 -0.924 10.108 1.00 0.00 C ATOM 808 ND1 HIS A 53 7.003 -1.903 10.448 1.00 0.00 N ATOM 809 CD2 HIS A 53 5.065 -1.049 10.980 1.00 0.00 C ATOM 810 CE1 HIS A 53 6.543 -2.589 11.479 1.00 0.00 C ATOM 811 NE2 HIS A 53 5.369 -2.091 11.821 1.00 0.00 N ATOM 0 H HIS A 53 7.253 -1.620 7.222 1.00 0.00 H new ATOM 0 HA HIS A 53 4.571 -0.604 7.885 1.00 0.00 H new ATOM 0 HB2 HIS A 53 7.378 0.136 8.796 1.00 0.00 H new ATOM 0 HB3 HIS A 53 5.941 1.018 9.272 1.00 0.00 H new ATOM 0 HD1 HIS A 53 7.892 -2.071 9.977 1.00 0.00 H new ATOM 0 HD2 HIS A 53 4.172 -0.442 11.009 1.00 0.00 H new ATOM 0 HE1 HIS A 53 7.042 -3.417 11.960 1.00 0.00 H new ATOM 820 N PHE A 54 4.529 1.137 6.138 1.00 0.00 N ATOM 821 CA PHE A 54 4.457 2.210 5.154 1.00 0.00 C ATOM 822 C PHE A 54 3.555 3.339 5.644 1.00 0.00 C ATOM 823 O PHE A 54 2.641 3.134 6.444 1.00 0.00 O ATOM 824 CB PHE A 54 3.939 1.672 3.818 1.00 0.00 C ATOM 825 CG PHE A 54 2.609 0.982 3.925 1.00 0.00 C ATOM 826 CD1 PHE A 54 1.432 1.714 3.920 1.00 0.00 C ATOM 827 CD2 PHE A 54 2.536 -0.397 4.032 1.00 0.00 C ATOM 828 CE1 PHE A 54 0.207 1.082 4.018 1.00 0.00 C ATOM 829 CE2 PHE A 54 1.313 -1.034 4.130 1.00 0.00 C ATOM 830 CZ PHE A 54 0.147 -0.293 4.124 1.00 0.00 C ATOM 0 H PHE A 54 3.628 0.725 6.379 1.00 0.00 H new ATOM 0 HA PHE A 54 5.462 2.607 5.013 1.00 0.00 H new ATOM 0 HB2 PHE A 54 3.855 2.497 3.111 1.00 0.00 H new ATOM 0 HB3 PHE A 54 4.669 0.974 3.409 1.00 0.00 H new ATOM 0 HD1 PHE A 54 1.473 2.790 3.839 1.00 0.00 H new ATOM 0 HD2 PHE A 54 3.444 -0.981 4.039 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -0.703 1.664 4.012 1.00 0.00 H new ATOM 0 HE2 PHE A 54 1.269 -2.110 4.211 1.00 0.00 H new ATOM 0 HZ PHE A 54 -0.809 -0.788 4.202 1.00 0.00 H new ATOM 840 N PRO A 55 3.817 4.560 5.155 1.00 0.00 N ATOM 841 CA PRO A 55 3.041 5.746 5.530 1.00 0.00 C ATOM 842 C PRO A 55 1.626 5.715 4.962 1.00 0.00 C ATOM 843 O PRO A 55 1.411 5.288 3.829 1.00 0.00 O ATOM 844 CB PRO A 55 3.839 6.899 4.916 1.00 0.00 C ATOM 845 CG PRO A 55 4.578 6.286 3.778 1.00 0.00 C ATOM 846 CD PRO A 55 4.891 4.877 4.199 1.00 0.00 C ATOM 0 HA PRO A 55 2.912 5.826 6.609 1.00 0.00 H new ATOM 0 HB2 PRO A 55 3.181 7.698 4.576 1.00 0.00 H new ATOM 0 HB3 PRO A 55 4.524 7.337 5.642 1.00 0.00 H new ATOM 0 HG2 PRO A 55 3.975 6.297 2.870 1.00 0.00 H new ATOM 0 HG3 PRO A 55 5.491 6.841 3.561 1.00 0.00 H new ATOM 0 HD2 PRO A 55 4.888 4.194 3.350 1.00 0.00 H new ATOM 0 HD3 PRO A 55 5.875 4.805 4.662 1.00 0.00 H new ATOM 854 N ALA A 56 0.665 6.171 5.759 1.00 0.00 N ATOM 855 CA ALA A 56 -0.729 6.198 5.334 1.00 0.00 C ATOM 856 C ALA A 56 -0.994 7.368 4.393 1.00 0.00 C ATOM 857 O ALA A 56 -1.663 7.216 3.371 1.00 0.00 O ATOM 858 CB ALA A 56 -1.648 6.274 6.545 1.00 0.00 C ATOM 0 H ALA A 56 0.826 6.526 6.701 1.00 0.00 H new ATOM 0 HA ALA A 56 -0.935 5.276 4.791 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -2.686 6.294 6.213 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -1.486 5.403 7.180 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -1.431 7.180 7.110 1.00 0.00 H new ATOM 864 N ALA A 57 -0.466 8.536 4.745 1.00 0.00 N ATOM 865 CA ALA A 57 -0.645 9.732 3.930 1.00 0.00 C ATOM 866 C ALA A 57 -0.236 9.476 2.484 1.00 0.00 C ATOM 867 O ALA A 57 -0.573 10.250 1.587 1.00 0.00 O ATOM 868 CB ALA A 57 0.154 10.889 4.510 1.00 0.00 C ATOM 0 H ALA A 57 0.089 8.680 5.589 1.00 0.00 H new ATOM 0 HA ALA A 57 -1.703 9.994 3.940 1.00 0.00 H new ATOM 0 HB1 ALA A 57 0.011 11.776 3.892 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -0.188 11.095 5.524 1.00 0.00 H new ATOM 0 HB3 ALA A 57 1.212 10.627 4.530 1.00 0.00 H new ATOM 874 N TYR A 58 0.494 8.388 2.263 1.00 0.00 N ATOM 875 CA TYR A 58 0.951 8.033 0.925 1.00 0.00 C ATOM 876 C TYR A 58 -0.088 7.182 0.201 1.00 0.00 C ATOM 877 O TYR A 58 -0.286 7.316 -1.006 1.00 0.00 O ATOM 878 CB TYR A 58 2.280 7.279 1.001 1.00 0.00 C ATOM 879 CG TYR A 58 3.484 8.185 1.122 1.00 0.00 C ATOM 880 CD1 TYR A 58 3.622 9.050 2.201 1.00 0.00 C ATOM 881 CD2 TYR A 58 4.484 8.177 0.157 1.00 0.00 C ATOM 882 CE1 TYR A 58 4.721 9.880 2.315 1.00 0.00 C ATOM 883 CE2 TYR A 58 5.586 9.002 0.264 1.00 0.00 C ATOM 884 CZ TYR A 58 5.700 9.852 1.345 1.00 0.00 C ATOM 885 OH TYR A 58 6.796 10.677 1.454 1.00 0.00 O ATOM 0 H TYR A 58 0.782 7.737 2.993 1.00 0.00 H new ATOM 0 HA TYR A 58 1.095 8.955 0.362 1.00 0.00 H new ATOM 0 HB2 TYR A 58 2.257 6.604 1.856 1.00 0.00 H new ATOM 0 HB3 TYR A 58 2.389 6.661 0.110 1.00 0.00 H new ATOM 0 HD1 TYR A 58 2.857 9.074 2.963 1.00 0.00 H new ATOM 0 HD2 TYR A 58 4.398 7.514 -0.691 1.00 0.00 H new ATOM 0 HE1 TYR A 58 4.812 10.547 3.160 1.00 0.00 H new ATOM 0 HE2 TYR A 58 6.355 8.982 -0.494 1.00 0.00 H new ATOM 0 HH TYR A 58 7.391 10.533 0.689 1.00 0.00 H new ATOM 895 N VAL A 59 -0.752 6.307 0.950 1.00 0.00 N ATOM 896 CA VAL A 59 -1.773 5.435 0.382 1.00 0.00 C ATOM 897 C VAL A 59 -3.172 5.908 0.759 1.00 0.00 C ATOM 898 O VAL A 59 -3.341 6.691 1.694 1.00 0.00 O ATOM 899 CB VAL A 59 -1.592 3.979 0.851 1.00 0.00 C ATOM 900 CG1 VAL A 59 -0.163 3.514 0.612 1.00 0.00 C ATOM 901 CG2 VAL A 59 -1.967 3.842 2.319 1.00 0.00 C ATOM 0 H VAL A 59 -0.601 6.183 1.951 1.00 0.00 H new ATOM 0 HA VAL A 59 -1.658 5.477 -0.701 1.00 0.00 H new ATOM 0 HB VAL A 59 -2.258 3.343 0.268 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -0.054 2.483 0.950 1.00 0.00 H new ATOM 0 HG12 VAL A 59 0.066 3.573 -0.452 1.00 0.00 H new ATOM 0 HG13 VAL A 59 0.525 4.152 1.167 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -1.833 2.807 2.634 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -1.328 4.489 2.920 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -3.009 4.131 2.457 1.00 0.00 H new ATOM 911 N GLU A 60 -4.171 5.429 0.025 1.00 0.00 N ATOM 912 CA GLU A 60 -5.556 5.804 0.283 1.00 0.00 C ATOM 913 C GLU A 60 -6.445 4.568 0.388 1.00 0.00 C ATOM 914 O GLU A 60 -6.496 3.749 -0.529 1.00 0.00 O ATOM 915 CB GLU A 60 -6.073 6.725 -0.824 1.00 0.00 C ATOM 916 CG GLU A 60 -7.535 7.109 -0.663 1.00 0.00 C ATOM 917 CD GLU A 60 -7.929 8.283 -1.539 1.00 0.00 C ATOM 918 OE1 GLU A 60 -7.652 9.435 -1.146 1.00 0.00 O ATOM 919 OE2 GLU A 60 -8.514 8.049 -2.617 1.00 0.00 O ATOM 0 H GLU A 60 -4.047 4.781 -0.753 1.00 0.00 H new ATOM 0 HA GLU A 60 -5.590 6.336 1.234 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -5.468 7.631 -0.843 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -5.939 6.232 -1.787 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -8.161 6.251 -0.908 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -7.729 7.358 0.380 1.00 0.00 H new ATOM 926 N GLU A 61 -7.142 4.441 1.513 1.00 0.00 N ATOM 927 CA GLU A 61 -8.027 3.304 1.738 1.00 0.00 C ATOM 928 C GLU A 61 -9.055 3.185 0.617 1.00 0.00 C ATOM 929 O GLU A 61 -9.629 4.182 0.177 1.00 0.00 O ATOM 930 CB GLU A 61 -8.739 3.443 3.085 1.00 0.00 C ATOM 931 CG GLU A 61 -9.083 2.112 3.732 1.00 0.00 C ATOM 932 CD GLU A 61 -10.077 2.255 4.868 1.00 0.00 C ATOM 933 OE1 GLU A 61 -10.077 3.317 5.526 1.00 0.00 O ATOM 934 OE2 GLU A 61 -10.854 1.305 5.100 1.00 0.00 O ATOM 0 H GLU A 61 -7.111 5.111 2.282 1.00 0.00 H new ATOM 0 HA GLU A 61 -7.419 2.399 1.748 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -8.106 4.014 3.764 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -9.655 4.017 2.945 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -9.493 1.441 2.978 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -8.171 1.649 4.108 1.00 0.00 H new ATOM 941 N LEU A 62 -9.282 1.959 0.159 1.00 0.00 N ATOM 942 CA LEU A 62 -10.240 1.707 -0.912 1.00 0.00 C ATOM 943 C LEU A 62 -11.197 0.581 -0.533 1.00 0.00 C ATOM 944 O LEU A 62 -10.859 -0.323 0.232 1.00 0.00 O ATOM 945 CB LEU A 62 -9.507 1.354 -2.207 1.00 0.00 C ATOM 946 CG LEU A 62 -8.509 2.394 -2.718 1.00 0.00 C ATOM 947 CD1 LEU A 62 -7.657 1.813 -3.836 1.00 0.00 C ATOM 948 CD2 LEU A 62 -9.237 3.643 -3.195 1.00 0.00 C ATOM 0 H LEU A 62 -8.816 1.124 0.513 1.00 0.00 H new ATOM 0 HA LEU A 62 -10.821 2.616 -1.067 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -8.976 0.414 -2.056 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -10.250 1.179 -2.985 1.00 0.00 H new ATOM 0 HG LEU A 62 -7.851 2.672 -1.895 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -6.953 2.568 -4.187 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -7.107 0.949 -3.463 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -8.300 1.505 -4.661 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -8.511 4.372 -3.555 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -9.919 3.380 -4.004 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -9.803 4.072 -2.368 1.00 0.00 H new ATOM 960 N PRO A 63 -12.419 0.633 -1.082 1.00 0.00 N ATOM 961 CA PRO A 63 -13.449 -0.376 -0.818 1.00 0.00 C ATOM 962 C PRO A 63 -13.116 -1.723 -1.450 1.00 0.00 C ATOM 963 O PRO A 63 -12.236 -1.817 -2.307 1.00 0.00 O ATOM 964 CB PRO A 63 -14.704 0.220 -1.461 1.00 0.00 C ATOM 965 CG PRO A 63 -14.189 1.130 -2.523 1.00 0.00 C ATOM 966 CD PRO A 63 -12.891 1.681 -2.003 1.00 0.00 C ATOM 0 HA PRO A 63 -13.555 -0.580 0.247 1.00 0.00 H new ATOM 0 HB2 PRO A 63 -15.341 -0.558 -1.881 1.00 0.00 H new ATOM 0 HB3 PRO A 63 -15.303 0.763 -0.730 1.00 0.00 H new ATOM 0 HG2 PRO A 63 -14.037 0.591 -3.458 1.00 0.00 H new ATOM 0 HG3 PRO A 63 -14.899 1.931 -2.728 1.00 0.00 H new ATOM 0 HD2 PRO A 63 -12.179 1.858 -2.809 1.00 0.00 H new ATOM 0 HD3 PRO A 63 -13.035 2.632 -1.490 1.00 0.00 H new