USER MOD reduce.3.24.130724 H: found=0, std=0, add=450, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 451 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 10 CYS SG : rot -37:sc= 0.00426 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 29:sc= 0.124 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 GLN : amide:sc= 0.0936 X(o=0.094,f=0) USER MOD Single : A 25 ASN : amide:sc= -2.12 K(o=-2.1,f=-0.52) USER MOD Single : A 28 LYS NZ :NH3+ 169:sc= -2 (180deg=-2.69) USER MOD Single : A 35 HIS : no HD1:sc= -0.669 K(o=-0.67,f=0.029) USER MOD Single : A 37 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0108) USER MOD Single : A 38 LYS NZ :NH3+ 155:sc= 0.611 (180deg=-0.301) USER MOD Single : A 46 SER OG : rot 180:sc= 0.012 USER MOD Single : A 48 ASN : amide:sc= -0.141 K(o=-0.14,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= 0.0944 X(o=0.094,f=-0.39) USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -8.188 -8.334 5.516 1.00 0.00 N ATOM 60 CA GLY A 7 -7.701 -6.993 5.779 1.00 0.00 C ATOM 61 C GLY A 7 -8.228 -5.979 4.783 1.00 0.00 C ATOM 62 O GLY A 7 -8.749 -6.346 3.730 1.00 0.00 O ATOM 0 HA2 GLY A 7 -7.993 -6.695 6.786 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.611 -6.993 5.750 1.00 0.00 H new ATOM 66 N ARG A 8 -8.093 -4.699 5.117 1.00 0.00 N ATOM 67 CA ARG A 8 -8.562 -3.629 4.245 1.00 0.00 C ATOM 68 C ARG A 8 -7.601 -3.417 3.079 1.00 0.00 C ATOM 69 O ARG A 8 -6.488 -3.944 3.074 1.00 0.00 O ATOM 70 CB ARG A 8 -8.717 -2.329 5.036 1.00 0.00 C ATOM 71 CG ARG A 8 -9.723 -2.422 6.171 1.00 0.00 C ATOM 72 CD ARG A 8 -11.143 -2.192 5.678 1.00 0.00 C ATOM 73 NE ARG A 8 -12.138 -2.652 6.642 1.00 0.00 N ATOM 74 CZ ARG A 8 -12.350 -3.932 6.926 1.00 0.00 C ATOM 75 NH1 ARG A 8 -11.639 -4.875 6.323 1.00 0.00 N ATOM 76 NH2 ARG A 8 -13.274 -4.272 7.816 1.00 0.00 N ATOM 0 H ARG A 8 -7.663 -4.378 5.985 1.00 0.00 H new ATOM 0 HA ARG A 8 -9.533 -3.920 3.844 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -7.747 -2.044 5.444 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -9.022 -1.534 4.356 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -9.654 -3.404 6.640 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -9.479 -1.685 6.936 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -11.291 -1.130 5.483 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -11.287 -2.713 4.732 1.00 0.00 H new ATOM 0 HE ARG A 8 -12.702 -1.952 7.124 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -10.927 -4.618 5.639 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -11.804 -5.857 6.543 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -13.823 -3.550 8.283 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -13.436 -5.255 8.033 1.00 0.00 H new ATOM 90 N LEU A 9 -8.038 -2.642 2.092 1.00 0.00 N ATOM 91 CA LEU A 9 -7.217 -2.360 0.920 1.00 0.00 C ATOM 92 C LEU A 9 -6.976 -0.861 0.772 1.00 0.00 C ATOM 93 O LEU A 9 -7.661 -0.048 1.393 1.00 0.00 O ATOM 94 CB LEU A 9 -7.889 -2.907 -0.341 1.00 0.00 C ATOM 95 CG LEU A 9 -7.826 -4.423 -0.531 1.00 0.00 C ATOM 96 CD1 LEU A 9 -6.396 -4.869 -0.791 1.00 0.00 C ATOM 97 CD2 LEU A 9 -8.398 -5.137 0.685 1.00 0.00 C ATOM 0 H LEU A 9 -8.956 -2.198 2.080 1.00 0.00 H new ATOM 0 HA LEU A 9 -6.254 -2.853 1.054 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -8.936 -2.605 -0.330 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -7.430 -2.433 -1.208 1.00 0.00 H new ATOM 0 HG LEU A 9 -8.430 -4.687 -1.399 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -6.371 -5.951 -0.924 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -6.022 -4.384 -1.693 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.769 -4.593 0.057 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -8.345 -6.215 0.532 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -7.822 -4.867 1.570 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -9.438 -4.841 0.825 1.00 0.00 H new ATOM 109 N CYS A 10 -6.000 -0.503 -0.055 1.00 0.00 N ATOM 110 CA CYS A 10 -5.669 0.899 -0.286 1.00 0.00 C ATOM 111 C CYS A 10 -4.793 1.053 -1.525 1.00 0.00 C ATOM 112 O CYS A 10 -4.188 0.090 -1.995 1.00 0.00 O ATOM 113 CB CYS A 10 -4.957 1.484 0.934 1.00 0.00 C ATOM 114 SG CYS A 10 -3.410 0.649 1.356 1.00 0.00 S ATOM 0 H CYS A 10 -5.424 -1.164 -0.577 1.00 0.00 H new ATOM 0 HA CYS A 10 -6.598 1.445 -0.450 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -4.750 2.538 0.750 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -5.629 1.436 1.791 1.00 0.00 H new ATOM 0 HG CYS A 10 -3.533 -0.627 1.140 1.00 0.00 H new ATOM 120 N LYS A 11 -4.730 2.272 -2.050 1.00 0.00 N ATOM 121 CA LYS A 11 -3.928 2.555 -3.235 1.00 0.00 C ATOM 122 C LYS A 11 -2.806 3.536 -2.911 1.00 0.00 C ATOM 123 O LYS A 11 -3.028 4.552 -2.253 1.00 0.00 O ATOM 124 CB LYS A 11 -4.810 3.123 -4.349 1.00 0.00 C ATOM 125 CG LYS A 11 -4.054 3.418 -5.633 1.00 0.00 C ATOM 126 CD LYS A 11 -5.001 3.660 -6.795 1.00 0.00 C ATOM 127 CE LYS A 11 -5.563 5.074 -6.770 1.00 0.00 C ATOM 128 NZ LYS A 11 -4.627 6.054 -7.388 1.00 0.00 N ATOM 0 H LYS A 11 -5.225 3.080 -1.673 1.00 0.00 H new ATOM 0 HA LYS A 11 -3.483 1.620 -3.574 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.611 2.415 -4.563 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.281 4.040 -3.996 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -3.421 4.294 -5.490 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.395 2.583 -5.868 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.475 3.493 -7.735 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.819 2.941 -6.755 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.515 5.096 -7.301 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.766 5.366 -5.740 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.046 7.005 -7.351 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -3.728 6.052 -6.866 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.453 5.790 -8.379 1.00 0.00 H new ATOM 142 N ALA A 12 -1.601 3.224 -3.377 1.00 0.00 N ATOM 143 CA ALA A 12 -0.445 4.080 -3.140 1.00 0.00 C ATOM 144 C ALA A 12 -0.444 5.276 -4.086 1.00 0.00 C ATOM 145 O ALA A 12 0.062 5.195 -5.205 1.00 0.00 O ATOM 146 CB ALA A 12 0.842 3.283 -3.292 1.00 0.00 C ATOM 0 H ALA A 12 -1.400 2.385 -3.921 1.00 0.00 H new ATOM 0 HA ALA A 12 -0.507 4.458 -2.119 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.697 3.935 -3.112 1.00 0.00 H new ATOM 0 HB2 ALA A 12 0.851 2.466 -2.571 1.00 0.00 H new ATOM 0 HB3 ALA A 12 0.901 2.877 -4.302 1.00 0.00 H new ATOM 152 N LEU A 13 -1.015 6.386 -3.629 1.00 0.00 N ATOM 153 CA LEU A 13 -1.080 7.600 -4.436 1.00 0.00 C ATOM 154 C LEU A 13 0.317 8.078 -4.815 1.00 0.00 C ATOM 155 O LEU A 13 0.535 8.579 -5.918 1.00 0.00 O ATOM 156 CB LEU A 13 -1.820 8.702 -3.675 1.00 0.00 C ATOM 157 CG LEU A 13 -3.185 8.321 -3.102 1.00 0.00 C ATOM 158 CD1 LEU A 13 -3.737 9.449 -2.243 1.00 0.00 C ATOM 159 CD2 LEU A 13 -4.157 7.977 -4.221 1.00 0.00 C ATOM 0 H LEU A 13 -1.439 6.470 -2.705 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.625 7.370 -5.351 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -1.185 9.039 -2.855 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.954 9.552 -4.345 1.00 0.00 H new ATOM 0 HG LEU A 13 -3.060 7.440 -2.473 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -4.709 9.160 -1.844 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -3.051 9.648 -1.420 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -3.847 10.348 -2.850 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -5.123 7.708 -3.794 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.277 8.840 -4.876 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.768 7.136 -4.795 1.00 0.00 H new ATOM 171 N TYR A 14 1.262 7.918 -3.894 1.00 0.00 N ATOM 172 CA TYR A 14 2.639 8.333 -4.132 1.00 0.00 C ATOM 173 C TYR A 14 3.611 7.198 -3.825 1.00 0.00 C ATOM 174 O TYR A 14 3.471 6.500 -2.821 1.00 0.00 O ATOM 175 CB TYR A 14 2.980 9.555 -3.278 1.00 0.00 C ATOM 176 CG TYR A 14 1.858 10.566 -3.192 1.00 0.00 C ATOM 177 CD1 TYR A 14 0.762 10.348 -2.367 1.00 0.00 C ATOM 178 CD2 TYR A 14 1.895 11.739 -3.935 1.00 0.00 C ATOM 179 CE1 TYR A 14 -0.266 11.268 -2.286 1.00 0.00 C ATOM 180 CE2 TYR A 14 0.873 12.665 -3.860 1.00 0.00 C ATOM 181 CZ TYR A 14 -0.205 12.425 -3.034 1.00 0.00 C ATOM 182 OH TYR A 14 -1.226 13.345 -2.955 1.00 0.00 O ATOM 0 H TYR A 14 1.099 7.504 -2.976 1.00 0.00 H new ATOM 0 HA TYR A 14 2.735 8.595 -5.186 1.00 0.00 H new ATOM 0 HB2 TYR A 14 3.238 9.224 -2.272 1.00 0.00 H new ATOM 0 HB3 TYR A 14 3.865 10.041 -3.690 1.00 0.00 H new ATOM 0 HD1 TYR A 14 0.712 9.444 -1.779 1.00 0.00 H new ATOM 0 HD2 TYR A 14 2.738 11.930 -4.583 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -1.112 11.082 -1.641 1.00 0.00 H new ATOM 0 HE2 TYR A 14 0.918 13.572 -4.445 1.00 0.00 H new ATOM 0 HH TYR A 14 -1.029 14.104 -3.543 1.00 0.00 H new ATOM 192 N SER A 15 4.597 7.020 -4.699 1.00 0.00 N ATOM 193 CA SER A 15 5.592 5.968 -4.524 1.00 0.00 C ATOM 194 C SER A 15 6.507 6.276 -3.343 1.00 0.00 C ATOM 195 O SER A 15 7.107 7.349 -3.271 1.00 0.00 O ATOM 196 CB SER A 15 6.422 5.806 -5.799 1.00 0.00 C ATOM 197 OG SER A 15 7.089 7.012 -6.130 1.00 0.00 O ATOM 0 H SER A 15 4.728 7.590 -5.535 1.00 0.00 H new ATOM 0 HA SER A 15 5.067 5.035 -4.320 1.00 0.00 H new ATOM 0 HB2 SER A 15 7.152 5.009 -5.662 1.00 0.00 H new ATOM 0 HB3 SER A 15 5.774 5.507 -6.623 1.00 0.00 H new ATOM 0 HG SER A 15 7.276 7.518 -5.312 1.00 0.00 H new ATOM 203 N PHE A 16 6.610 5.327 -2.419 1.00 0.00 N ATOM 204 CA PHE A 16 7.451 5.496 -1.240 1.00 0.00 C ATOM 205 C PHE A 16 8.714 4.647 -1.347 1.00 0.00 C ATOM 206 O PHE A 16 8.780 3.713 -2.145 1.00 0.00 O ATOM 207 CB PHE A 16 6.675 5.119 0.024 1.00 0.00 C ATOM 208 CG PHE A 16 7.412 5.432 1.295 1.00 0.00 C ATOM 209 CD1 PHE A 16 7.777 6.734 1.597 1.00 0.00 C ATOM 210 CD2 PHE A 16 7.739 4.424 2.188 1.00 0.00 C ATOM 211 CE1 PHE A 16 8.455 7.026 2.766 1.00 0.00 C ATOM 212 CE2 PHE A 16 8.416 4.710 3.359 1.00 0.00 C ATOM 213 CZ PHE A 16 8.775 6.012 3.647 1.00 0.00 C ATOM 0 H PHE A 16 6.121 4.433 -2.464 1.00 0.00 H new ATOM 0 HA PHE A 16 7.743 6.544 -1.180 1.00 0.00 H new ATOM 0 HB2 PHE A 16 5.722 5.647 0.027 1.00 0.00 H new ATOM 0 HB3 PHE A 16 6.449 4.053 -0.002 1.00 0.00 H new ATOM 0 HD1 PHE A 16 7.529 7.530 0.911 1.00 0.00 H new ATOM 0 HD2 PHE A 16 7.462 3.404 1.967 1.00 0.00 H new ATOM 0 HE1 PHE A 16 8.734 8.045 2.990 1.00 0.00 H new ATOM 0 HE2 PHE A 16 8.664 3.916 4.048 1.00 0.00 H new ATOM 0 HZ PHE A 16 9.306 6.237 4.560 1.00 0.00 H new ATOM 223 N GLN A 17 9.714 4.979 -0.536 1.00 0.00 N ATOM 224 CA GLN A 17 10.975 4.248 -0.541 1.00 0.00 C ATOM 225 C GLN A 17 11.330 3.766 0.862 1.00 0.00 C ATOM 226 O GLN A 17 11.883 4.516 1.665 1.00 0.00 O ATOM 227 CB GLN A 17 12.098 5.131 -1.089 1.00 0.00 C ATOM 228 CG GLN A 17 13.260 4.344 -1.673 1.00 0.00 C ATOM 229 CD GLN A 17 14.475 5.210 -1.941 1.00 0.00 C ATOM 230 OE1 GLN A 17 15.510 5.066 -1.290 1.00 0.00 O ATOM 231 NE2 GLN A 17 14.356 6.115 -2.905 1.00 0.00 N ATOM 0 H GLN A 17 9.675 5.749 0.132 1.00 0.00 H new ATOM 0 HA GLN A 17 10.859 3.377 -1.186 1.00 0.00 H new ATOM 0 HB2 GLN A 17 11.691 5.787 -1.859 1.00 0.00 H new ATOM 0 HB3 GLN A 17 12.469 5.771 -0.289 1.00 0.00 H new ATOM 0 HG2 GLN A 17 13.534 3.543 -0.986 1.00 0.00 H new ATOM 0 HG3 GLN A 17 12.943 3.871 -2.603 1.00 0.00 H new ATOM 0 HE21 GLN A 17 13.479 6.200 -3.419 1.00 0.00 H new ATOM 0 HE22 GLN A 17 15.141 6.725 -3.131 1.00 0.00 H new ATOM 240 N ALA A 18 11.007 2.509 1.149 1.00 0.00 N ATOM 241 CA ALA A 18 11.293 1.926 2.454 1.00 0.00 C ATOM 242 C ALA A 18 12.757 2.123 2.835 1.00 0.00 C ATOM 243 O ALA A 18 13.638 1.428 2.328 1.00 0.00 O ATOM 244 CB ALA A 18 10.938 0.447 2.461 1.00 0.00 C ATOM 0 H ALA A 18 10.547 1.875 0.495 1.00 0.00 H new ATOM 0 HA ALA A 18 10.680 2.439 3.195 1.00 0.00 H new ATOM 0 HB1 ALA A 18 11.157 0.025 3.442 1.00 0.00 H new ATOM 0 HB2 ALA A 18 9.877 0.326 2.243 1.00 0.00 H new ATOM 0 HB3 ALA A 18 11.525 -0.072 1.703 1.00 0.00 H new ATOM 250 N ARG A 19 13.008 3.074 3.728 1.00 0.00 N ATOM 251 CA ARG A 19 14.366 3.362 4.175 1.00 0.00 C ATOM 252 C ARG A 19 15.051 2.098 4.684 1.00 0.00 C ATOM 253 O ARG A 19 16.238 1.883 4.440 1.00 0.00 O ATOM 254 CB ARG A 19 14.349 4.425 5.275 1.00 0.00 C ATOM 255 CG ARG A 19 13.763 5.755 4.829 1.00 0.00 C ATOM 256 CD ARG A 19 13.878 6.808 5.919 1.00 0.00 C ATOM 257 NE ARG A 19 12.861 6.639 6.953 1.00 0.00 N ATOM 258 CZ ARG A 19 12.996 5.818 7.990 1.00 0.00 C ATOM 259 NH1 ARG A 19 14.099 5.097 8.129 1.00 0.00 N ATOM 260 NH2 ARG A 19 12.025 5.719 8.889 1.00 0.00 N ATOM 0 H ARG A 19 12.290 3.658 4.156 1.00 0.00 H new ATOM 0 HA ARG A 19 14.929 3.741 3.322 1.00 0.00 H new ATOM 0 HB2 ARG A 19 13.774 4.050 6.122 1.00 0.00 H new ATOM 0 HB3 ARG A 19 15.368 4.587 5.628 1.00 0.00 H new ATOM 0 HG2 ARG A 19 14.280 6.099 3.933 1.00 0.00 H new ATOM 0 HG3 ARG A 19 12.715 5.620 4.561 1.00 0.00 H new ATOM 0 HD2 ARG A 19 14.868 6.754 6.372 1.00 0.00 H new ATOM 0 HD3 ARG A 19 13.784 7.800 5.476 1.00 0.00 H new ATOM 0 HE ARG A 19 12.000 7.180 6.876 1.00 0.00 H new ATOM 0 HH11 ARG A 19 14.847 5.171 7.440 1.00 0.00 H new ATOM 0 HH12 ARG A 19 14.200 4.468 8.926 1.00 0.00 H new ATOM 0 HH21 ARG A 19 11.175 6.273 8.785 1.00 0.00 H new ATOM 0 HH22 ARG A 19 12.129 5.089 9.684 1.00 0.00 H new ATOM 274 N GLN A 20 14.295 1.266 5.393 1.00 0.00 N ATOM 275 CA GLN A 20 14.830 0.024 5.938 1.00 0.00 C ATOM 276 C GLN A 20 13.824 -1.113 5.792 1.00 0.00 C ATOM 277 O GLN A 20 12.649 -0.882 5.505 1.00 0.00 O ATOM 278 CB GLN A 20 15.202 0.207 7.410 1.00 0.00 C ATOM 279 CG GLN A 20 16.408 1.107 7.626 1.00 0.00 C ATOM 280 CD GLN A 20 17.722 0.357 7.524 1.00 0.00 C ATOM 281 OE1 GLN A 20 18.202 -0.214 8.504 1.00 0.00 O ATOM 282 NE2 GLN A 20 18.311 0.355 6.334 1.00 0.00 N ATOM 0 H GLN A 20 13.310 1.429 5.603 1.00 0.00 H new ATOM 0 HA GLN A 20 15.726 -0.235 5.374 1.00 0.00 H new ATOM 0 HB2 GLN A 20 14.348 0.625 7.943 1.00 0.00 H new ATOM 0 HB3 GLN A 20 15.405 -0.770 7.849 1.00 0.00 H new ATOM 0 HG2 GLN A 20 16.394 1.910 6.889 1.00 0.00 H new ATOM 0 HG3 GLN A 20 16.336 1.575 8.608 1.00 0.00 H new ATOM 0 HE21 GLN A 20 17.877 0.841 5.549 1.00 0.00 H new ATOM 0 HE22 GLN A 20 19.197 -0.133 6.204 1.00 0.00 H new ATOM 291 N ASP A 21 14.292 -2.340 5.992 1.00 0.00 N ATOM 292 CA ASP A 21 13.433 -3.513 5.883 1.00 0.00 C ATOM 293 C ASP A 21 12.111 -3.287 6.610 1.00 0.00 C ATOM 294 O ASP A 21 11.040 -3.570 6.072 1.00 0.00 O ATOM 295 CB ASP A 21 14.139 -4.744 6.455 1.00 0.00 C ATOM 296 CG ASP A 21 15.513 -4.955 5.850 1.00 0.00 C ATOM 297 OD1 ASP A 21 15.669 -4.719 4.634 1.00 0.00 O ATOM 298 OD2 ASP A 21 16.433 -5.358 6.593 1.00 0.00 O ATOM 0 H ASP A 21 15.262 -2.548 6.230 1.00 0.00 H new ATOM 0 HA ASP A 21 13.223 -3.682 4.827 1.00 0.00 H new ATOM 0 HB2 ASP A 21 14.233 -4.636 7.536 1.00 0.00 H new ATOM 0 HB3 ASP A 21 13.526 -5.627 6.275 1.00 0.00 H new ATOM 303 N ASP A 22 12.194 -2.778 7.834 1.00 0.00 N ATOM 304 CA ASP A 22 11.004 -2.514 8.634 1.00 0.00 C ATOM 305 C ASP A 22 9.947 -1.782 7.813 1.00 0.00 C ATOM 306 O ASP A 22 8.751 -2.025 7.966 1.00 0.00 O ATOM 307 CB ASP A 22 11.367 -1.690 9.871 1.00 0.00 C ATOM 308 CG ASP A 22 12.162 -2.488 10.885 1.00 0.00 C ATOM 309 OD1 ASP A 22 13.364 -2.726 10.644 1.00 0.00 O ATOM 310 OD2 ASP A 22 11.582 -2.875 11.922 1.00 0.00 O ATOM 0 H ASP A 22 13.073 -2.540 8.294 1.00 0.00 H new ATOM 0 HA ASP A 22 10.592 -3.471 8.952 1.00 0.00 H new ATOM 0 HB2 ASP A 22 11.945 -0.817 9.566 1.00 0.00 H new ATOM 0 HB3 ASP A 22 10.454 -1.321 10.339 1.00 0.00 H new ATOM 315 N GLU A 23 10.399 -0.885 6.942 1.00 0.00 N ATOM 316 CA GLU A 23 9.491 -0.116 6.098 1.00 0.00 C ATOM 317 C GLU A 23 9.116 -0.903 4.846 1.00 0.00 C ATOM 318 O GLU A 23 9.754 -1.902 4.512 1.00 0.00 O ATOM 319 CB GLU A 23 10.131 1.216 5.704 1.00 0.00 C ATOM 320 CG GLU A 23 9.981 2.299 6.759 1.00 0.00 C ATOM 321 CD GLU A 23 10.647 1.932 8.071 1.00 0.00 C ATOM 322 OE1 GLU A 23 10.103 1.068 8.790 1.00 0.00 O ATOM 323 OE2 GLU A 23 11.711 2.508 8.379 1.00 0.00 O ATOM 0 H GLU A 23 11.387 -0.673 6.802 1.00 0.00 H new ATOM 0 HA GLU A 23 8.583 0.080 6.669 1.00 0.00 H new ATOM 0 HB2 GLU A 23 11.191 1.056 5.508 1.00 0.00 H new ATOM 0 HB3 GLU A 23 9.683 1.563 4.773 1.00 0.00 H new ATOM 0 HG2 GLU A 23 10.412 3.228 6.385 1.00 0.00 H new ATOM 0 HG3 GLU A 23 8.922 2.487 6.934 1.00 0.00 H new ATOM 330 N LEU A 24 8.077 -0.445 4.156 1.00 0.00 N ATOM 331 CA LEU A 24 7.615 -1.106 2.940 1.00 0.00 C ATOM 332 C LEU A 24 7.619 -0.139 1.760 1.00 0.00 C ATOM 333 O LEU A 24 7.209 1.014 1.889 1.00 0.00 O ATOM 334 CB LEU A 24 6.208 -1.671 3.146 1.00 0.00 C ATOM 335 CG LEU A 24 5.855 -2.910 2.322 1.00 0.00 C ATOM 336 CD1 LEU A 24 4.651 -3.622 2.918 1.00 0.00 C ATOM 337 CD2 LEU A 24 5.588 -2.529 0.873 1.00 0.00 C ATOM 0 H LEU A 24 7.539 0.381 4.418 1.00 0.00 H new ATOM 0 HA LEU A 24 8.300 -1.925 2.718 1.00 0.00 H new ATOM 0 HB2 LEU A 24 6.087 -1.915 4.202 1.00 0.00 H new ATOM 0 HB3 LEU A 24 5.486 -0.888 2.915 1.00 0.00 H new ATOM 0 HG LEU A 24 6.704 -3.593 2.347 1.00 0.00 H new ATOM 0 HD11 LEU A 24 4.415 -4.501 2.318 1.00 0.00 H new ATOM 0 HD12 LEU A 24 4.879 -3.929 3.939 1.00 0.00 H new ATOM 0 HD13 LEU A 24 3.795 -2.947 2.925 1.00 0.00 H new ATOM 0 HD21 LEU A 24 5.338 -3.423 0.302 1.00 0.00 H new ATOM 0 HD22 LEU A 24 4.756 -1.826 0.829 1.00 0.00 H new ATOM 0 HD23 LEU A 24 6.478 -2.064 0.449 1.00 0.00 H new ATOM 349 N ASN A 25 8.084 -0.618 0.611 1.00 0.00 N ATOM 350 CA ASN A 25 8.140 0.203 -0.593 1.00 0.00 C ATOM 351 C ASN A 25 6.774 0.270 -1.270 1.00 0.00 C ATOM 352 O ASN A 25 6.044 -0.721 -1.320 1.00 0.00 O ATOM 353 CB ASN A 25 9.178 -0.355 -1.568 1.00 0.00 C ATOM 354 CG ASN A 25 9.165 0.368 -2.901 1.00 0.00 C ATOM 355 OD1 ASN A 25 8.557 -0.096 -3.866 1.00 0.00 O ATOM 356 ND2 ASN A 25 9.840 1.511 -2.961 1.00 0.00 N ATOM 0 H ASN A 25 8.428 -1.571 0.488 1.00 0.00 H new ATOM 0 HA ASN A 25 8.431 1.212 -0.301 1.00 0.00 H new ATOM 0 HB2 ASN A 25 10.170 -0.275 -1.124 1.00 0.00 H new ATOM 0 HB3 ASN A 25 8.987 -1.416 -1.731 1.00 0.00 H new ATOM 0 HD21 ASN A 25 9.869 2.041 -3.832 1.00 0.00 H new ATOM 0 HD22 ASN A 25 10.330 1.858 -2.136 1.00 0.00 H new ATOM 363 N LEU A 26 6.435 1.445 -1.790 1.00 0.00 N ATOM 364 CA LEU A 26 5.157 1.642 -2.465 1.00 0.00 C ATOM 365 C LEU A 26 5.353 2.326 -3.814 1.00 0.00 C ATOM 366 O LEU A 26 6.253 3.150 -3.977 1.00 0.00 O ATOM 367 CB LEU A 26 4.218 2.475 -1.590 1.00 0.00 C ATOM 368 CG LEU A 26 4.098 2.038 -0.129 1.00 0.00 C ATOM 369 CD1 LEU A 26 3.430 3.123 0.700 1.00 0.00 C ATOM 370 CD2 LEU A 26 3.323 0.732 -0.026 1.00 0.00 C ATOM 0 H LEU A 26 7.027 2.275 -1.757 1.00 0.00 H new ATOM 0 HA LEU A 26 4.711 0.662 -2.636 1.00 0.00 H new ATOM 0 HB2 LEU A 26 4.557 3.511 -1.612 1.00 0.00 H new ATOM 0 HB3 LEU A 26 3.224 2.455 -2.037 1.00 0.00 H new ATOM 0 HG LEU A 26 5.101 1.875 0.265 1.00 0.00 H new ATOM 0 HD11 LEU A 26 3.353 2.794 1.736 1.00 0.00 H new ATOM 0 HD12 LEU A 26 4.024 4.035 0.652 1.00 0.00 H new ATOM 0 HD13 LEU A 26 2.432 3.319 0.307 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.247 0.436 1.020 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.323 0.869 -0.438 1.00 0.00 H new ATOM 0 HD23 LEU A 26 3.843 -0.045 -0.586 1.00 0.00 H new ATOM 382 N GLU A 27 4.504 1.980 -4.777 1.00 0.00 N ATOM 383 CA GLU A 27 4.585 2.563 -6.111 1.00 0.00 C ATOM 384 C GLU A 27 3.253 3.189 -6.513 1.00 0.00 C ATOM 385 O GLU A 27 2.192 2.773 -6.045 1.00 0.00 O ATOM 386 CB GLU A 27 4.990 1.499 -7.133 1.00 0.00 C ATOM 387 CG GLU A 27 4.852 1.956 -8.575 1.00 0.00 C ATOM 388 CD GLU A 27 5.501 0.998 -9.555 1.00 0.00 C ATOM 389 OE1 GLU A 27 6.408 0.248 -9.140 1.00 0.00 O ATOM 390 OE2 GLU A 27 5.100 0.999 -10.738 1.00 0.00 O ATOM 0 H GLU A 27 3.753 1.300 -4.658 1.00 0.00 H new ATOM 0 HA GLU A 27 5.343 3.346 -6.092 1.00 0.00 H new ATOM 0 HB2 GLU A 27 6.024 1.207 -6.951 1.00 0.00 H new ATOM 0 HB3 GLU A 27 4.377 0.610 -6.982 1.00 0.00 H new ATOM 0 HG2 GLU A 27 3.795 2.060 -8.820 1.00 0.00 H new ATOM 0 HG3 GLU A 27 5.303 2.942 -8.684 1.00 0.00 H new ATOM 397 N LYS A 28 3.315 4.191 -7.383 1.00 0.00 N ATOM 398 CA LYS A 28 2.115 4.875 -7.850 1.00 0.00 C ATOM 399 C LYS A 28 1.126 3.885 -8.457 1.00 0.00 C ATOM 400 O LYS A 28 1.387 3.294 -9.503 1.00 0.00 O ATOM 401 CB LYS A 28 2.481 5.944 -8.882 1.00 0.00 C ATOM 402 CG LYS A 28 1.329 6.868 -9.236 1.00 0.00 C ATOM 403 CD LYS A 28 1.826 8.217 -9.728 1.00 0.00 C ATOM 404 CE LYS A 28 2.065 9.177 -8.573 1.00 0.00 C ATOM 405 NZ LYS A 28 3.135 8.690 -7.658 1.00 0.00 N ATOM 0 H LYS A 28 4.184 4.548 -7.779 1.00 0.00 H new ATOM 0 HA LYS A 28 1.643 5.354 -6.992 1.00 0.00 H new ATOM 0 HB2 LYS A 28 3.309 6.540 -8.497 1.00 0.00 H new ATOM 0 HB3 LYS A 28 2.835 5.455 -9.789 1.00 0.00 H new ATOM 0 HG2 LYS A 28 0.713 6.404 -10.006 1.00 0.00 H new ATOM 0 HG3 LYS A 28 0.694 7.010 -8.362 1.00 0.00 H new ATOM 0 HD2 LYS A 28 2.751 8.083 -10.289 1.00 0.00 H new ATOM 0 HD3 LYS A 28 1.097 8.646 -10.415 1.00 0.00 H new ATOM 0 HE2 LYS A 28 2.341 10.156 -8.966 1.00 0.00 H new ATOM 0 HE3 LYS A 28 1.140 9.308 -8.012 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 3.398 9.448 -6.996 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 2.787 7.869 -7.123 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 3.968 8.412 -8.215 1.00 0.00 H new ATOM 419 N GLY A 29 -0.013 3.711 -7.793 1.00 0.00 N ATOM 420 CA GLY A 29 -1.024 2.793 -8.283 1.00 0.00 C ATOM 421 C GLY A 29 -0.778 1.366 -7.836 1.00 0.00 C ATOM 422 O GLY A 29 -0.983 0.424 -8.602 1.00 0.00 O ATOM 0 H GLY A 29 -0.253 4.189 -6.925 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -2.004 3.116 -7.932 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -1.047 2.830 -9.372 1.00 0.00 H new ATOM 426 N ASP A 30 -0.335 1.205 -6.594 1.00 0.00 N ATOM 427 CA ASP A 30 -0.060 -0.118 -6.046 1.00 0.00 C ATOM 428 C ASP A 30 -1.011 -0.440 -4.897 1.00 0.00 C ATOM 429 O ASP A 30 -1.126 0.328 -3.941 1.00 0.00 O ATOM 430 CB ASP A 30 1.389 -0.202 -5.564 1.00 0.00 C ATOM 431 CG ASP A 30 2.346 -0.601 -6.670 1.00 0.00 C ATOM 432 OD1 ASP A 30 2.171 -0.117 -7.808 1.00 0.00 O ATOM 433 OD2 ASP A 30 3.269 -1.397 -6.399 1.00 0.00 O ATOM 0 H ASP A 30 -0.159 1.974 -5.948 1.00 0.00 H new ATOM 0 HA ASP A 30 -0.215 -0.851 -6.838 1.00 0.00 H new ATOM 0 HB2 ASP A 30 1.690 0.764 -5.158 1.00 0.00 H new ATOM 0 HB3 ASP A 30 1.457 -0.925 -4.751 1.00 0.00 H new ATOM 438 N ILE A 31 -1.690 -1.577 -4.999 1.00 0.00 N ATOM 439 CA ILE A 31 -2.630 -1.999 -3.968 1.00 0.00 C ATOM 440 C ILE A 31 -1.914 -2.726 -2.835 1.00 0.00 C ATOM 441 O ILE A 31 -1.275 -3.756 -3.049 1.00 0.00 O ATOM 442 CB ILE A 31 -3.721 -2.921 -4.545 1.00 0.00 C ATOM 443 CG1 ILE A 31 -4.484 -2.206 -5.663 1.00 0.00 C ATOM 444 CG2 ILE A 31 -4.675 -3.365 -3.446 1.00 0.00 C ATOM 445 CD1 ILE A 31 -5.112 -0.901 -5.227 1.00 0.00 C ATOM 0 H ILE A 31 -1.607 -2.222 -5.785 1.00 0.00 H new ATOM 0 HA ILE A 31 -3.098 -1.095 -3.578 1.00 0.00 H new ATOM 0 HB ILE A 31 -3.243 -3.807 -4.964 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -3.802 -2.013 -6.491 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -5.264 -2.867 -6.040 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -5.440 -4.016 -3.869 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -4.121 -3.907 -2.680 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -5.149 -2.490 -3.000 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -5.636 -0.450 -6.070 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -5.819 -1.089 -4.419 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -4.334 -0.222 -4.878 1.00 0.00 H new ATOM 457 N VAL A 32 -2.027 -2.183 -1.627 1.00 0.00 N ATOM 458 CA VAL A 32 -1.393 -2.780 -0.458 1.00 0.00 C ATOM 459 C VAL A 32 -2.431 -3.378 0.485 1.00 0.00 C ATOM 460 O VAL A 32 -3.418 -2.727 0.831 1.00 0.00 O ATOM 461 CB VAL A 32 -0.549 -1.747 0.313 1.00 0.00 C ATOM 462 CG1 VAL A 32 0.224 -2.420 1.437 1.00 0.00 C ATOM 463 CG2 VAL A 32 0.394 -1.018 -0.632 1.00 0.00 C ATOM 0 H VAL A 32 -2.552 -1.330 -1.433 1.00 0.00 H new ATOM 0 HA VAL A 32 -0.739 -3.572 -0.823 1.00 0.00 H new ATOM 0 HB VAL A 32 -1.221 -1.013 0.757 1.00 0.00 H new ATOM 0 HG11 VAL A 32 0.814 -1.674 1.970 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -0.475 -2.891 2.128 1.00 0.00 H new ATOM 0 HG13 VAL A 32 0.888 -3.177 1.020 1.00 0.00 H new ATOM 0 HG21 VAL A 32 0.982 -0.292 -0.071 1.00 0.00 H new ATOM 0 HG22 VAL A 32 1.062 -1.737 -1.106 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -0.185 -0.501 -1.397 1.00 0.00 H new ATOM 473 N ILE A 33 -2.202 -4.619 0.899 1.00 0.00 N ATOM 474 CA ILE A 33 -3.117 -5.304 1.803 1.00 0.00 C ATOM 475 C ILE A 33 -2.963 -4.793 3.232 1.00 0.00 C ATOM 476 O ILE A 33 -1.991 -5.115 3.916 1.00 0.00 O ATOM 477 CB ILE A 33 -2.889 -6.827 1.788 1.00 0.00 C ATOM 478 CG1 ILE A 33 -3.116 -7.385 0.382 1.00 0.00 C ATOM 479 CG2 ILE A 33 -3.808 -7.510 2.790 1.00 0.00 C ATOM 480 CD1 ILE A 33 -2.525 -8.762 0.175 1.00 0.00 C ATOM 0 H ILE A 33 -1.390 -5.171 0.623 1.00 0.00 H new ATOM 0 HA ILE A 33 -4.126 -5.092 1.450 1.00 0.00 H new ATOM 0 HB ILE A 33 -1.857 -7.028 2.076 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -4.187 -7.425 0.184 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -2.683 -6.699 -0.346 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -3.635 -8.586 2.768 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -3.602 -7.130 3.791 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -4.846 -7.304 2.531 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -2.724 -9.094 -0.844 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -1.448 -8.724 0.340 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -2.976 -9.461 0.879 1.00 0.00 H new ATOM 492 N ILE A 34 -3.929 -3.995 3.676 1.00 0.00 N ATOM 493 CA ILE A 34 -3.902 -3.442 5.024 1.00 0.00 C ATOM 494 C ILE A 34 -4.040 -4.540 6.072 1.00 0.00 C ATOM 495 O ILE A 34 -5.129 -5.071 6.291 1.00 0.00 O ATOM 496 CB ILE A 34 -5.025 -2.407 5.230 1.00 0.00 C ATOM 497 CG1 ILE A 34 -4.832 -1.218 4.286 1.00 0.00 C ATOM 498 CG2 ILE A 34 -5.056 -1.942 6.678 1.00 0.00 C ATOM 499 CD1 ILE A 34 -6.049 -0.326 4.182 1.00 0.00 C ATOM 0 H ILE A 34 -4.739 -3.717 3.122 1.00 0.00 H new ATOM 0 HA ILE A 34 -2.937 -2.949 5.143 1.00 0.00 H new ATOM 0 HB ILE A 34 -5.981 -2.878 4.999 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -3.985 -0.625 4.630 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -4.578 -1.590 3.293 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -5.854 -1.211 6.808 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -5.236 -2.796 7.331 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -4.100 -1.485 6.934 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -5.841 0.495 3.497 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -6.894 -0.905 3.808 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -6.291 0.075 5.166 1.00 0.00 H new ATOM 511 N HIS A 35 -2.929 -4.876 6.719 1.00 0.00 N ATOM 512 CA HIS A 35 -2.926 -5.910 7.748 1.00 0.00 C ATOM 513 C HIS A 35 -3.258 -5.319 9.114 1.00 0.00 C ATOM 514 O HIS A 35 -4.066 -5.872 9.860 1.00 0.00 O ATOM 515 CB HIS A 35 -1.565 -6.605 7.798 1.00 0.00 C ATOM 516 CG HIS A 35 -1.431 -7.732 6.820 1.00 0.00 C ATOM 517 ND1 HIS A 35 -1.561 -9.058 7.177 1.00 0.00 N ATOM 518 CD2 HIS A 35 -1.179 -7.725 5.490 1.00 0.00 C ATOM 519 CE1 HIS A 35 -1.393 -9.817 6.109 1.00 0.00 C ATOM 520 NE2 HIS A 35 -1.160 -9.032 5.072 1.00 0.00 N ATOM 0 H HIS A 35 -2.019 -4.447 6.549 1.00 0.00 H new ATOM 0 HA HIS A 35 -3.692 -6.643 7.493 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -0.784 -5.870 7.602 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -1.398 -6.987 8.805 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.022 -6.853 4.873 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -1.438 -10.896 6.087 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -0.993 -9.346 4.116 1.00 0.00 H new ATOM 529 N GLU A 36 -2.630 -4.192 9.435 1.00 0.00 N ATOM 530 CA GLU A 36 -2.859 -3.528 10.713 1.00 0.00 C ATOM 531 C GLU A 36 -2.408 -2.072 10.658 1.00 0.00 C ATOM 532 O GLU A 36 -1.413 -1.742 10.012 1.00 0.00 O ATOM 533 CB GLU A 36 -2.119 -4.261 11.834 1.00 0.00 C ATOM 534 CG GLU A 36 -2.540 -5.712 11.995 1.00 0.00 C ATOM 535 CD GLU A 36 -1.877 -6.384 13.181 1.00 0.00 C ATOM 536 OE1 GLU A 36 -0.635 -6.510 13.172 1.00 0.00 O ATOM 537 OE2 GLU A 36 -2.600 -6.784 14.118 1.00 0.00 O ATOM 0 H GLU A 36 -1.959 -3.720 8.828 1.00 0.00 H new ATOM 0 HA GLU A 36 -3.929 -3.551 10.919 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -1.048 -4.222 11.636 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -2.289 -3.736 12.774 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -3.622 -5.761 12.113 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -2.293 -6.261 11.086 1.00 0.00 H new ATOM 544 N LYS A 37 -3.147 -1.203 11.339 1.00 0.00 N ATOM 545 CA LYS A 37 -2.824 0.219 11.370 1.00 0.00 C ATOM 546 C LYS A 37 -2.870 0.756 12.797 1.00 0.00 C ATOM 547 O LYS A 37 -3.786 1.491 13.165 1.00 0.00 O ATOM 548 CB LYS A 37 -3.797 1.003 10.487 1.00 0.00 C ATOM 549 CG LYS A 37 -3.963 0.417 9.095 1.00 0.00 C ATOM 550 CD LYS A 37 -5.128 1.054 8.357 1.00 0.00 C ATOM 551 CE LYS A 37 -6.450 0.403 8.735 1.00 0.00 C ATOM 552 NZ LYS A 37 -7.574 0.900 7.894 1.00 0.00 N ATOM 0 H LYS A 37 -3.975 -1.459 11.878 1.00 0.00 H new ATOM 0 HA LYS A 37 -1.812 0.345 10.986 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -4.771 1.038 10.976 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -3.447 2.032 10.400 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -3.046 0.565 8.525 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -4.122 -0.659 9.169 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -5.167 2.119 8.586 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -4.972 0.965 7.282 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -6.366 -0.678 8.627 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -6.666 0.603 9.785 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -8.475 0.552 8.278 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -7.576 1.940 7.896 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -7.457 0.556 6.920 1.00 0.00 H new ATOM 566 N LYS A 38 -1.874 0.387 13.595 1.00 0.00 N ATOM 567 CA LYS A 38 -1.798 0.834 14.981 1.00 0.00 C ATOM 568 C LYS A 38 -1.289 2.269 15.063 1.00 0.00 C ATOM 569 O LYS A 38 -1.914 3.124 15.689 1.00 0.00 O ATOM 570 CB LYS A 38 -0.882 -0.090 15.787 1.00 0.00 C ATOM 571 CG LYS A 38 -1.438 -1.491 15.968 1.00 0.00 C ATOM 572 CD LYS A 38 -1.082 -2.389 14.794 1.00 0.00 C ATOM 573 CE LYS A 38 -1.294 -3.857 15.131 1.00 0.00 C ATOM 574 NZ LYS A 38 -2.735 -4.182 15.315 1.00 0.00 N ATOM 0 H LYS A 38 -1.108 -0.221 13.306 1.00 0.00 H new ATOM 0 HA LYS A 38 -2.802 0.799 15.403 1.00 0.00 H new ATOM 0 HB2 LYS A 38 0.085 -0.154 15.289 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -0.707 0.352 16.768 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -1.046 -1.923 16.889 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -2.522 -1.442 16.074 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -1.692 -2.121 13.931 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -0.042 -2.226 14.512 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -0.881 -4.476 14.334 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -0.747 -4.103 16.041 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -2.890 -5.192 15.122 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -3.017 -3.969 16.293 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -3.306 -3.613 14.658 1.00 0.00 H new ATOM 588 N GLU A 39 -0.152 2.527 14.424 1.00 0.00 N ATOM 589 CA GLU A 39 0.439 3.860 14.425 1.00 0.00 C ATOM 590 C GLU A 39 -0.493 4.869 13.761 1.00 0.00 C ATOM 591 O GLU A 39 -1.307 4.510 12.911 1.00 0.00 O ATOM 592 CB GLU A 39 1.788 3.844 13.703 1.00 0.00 C ATOM 593 CG GLU A 39 2.965 3.553 14.619 1.00 0.00 C ATOM 594 CD GLU A 39 2.831 2.224 15.337 1.00 0.00 C ATOM 595 OE1 GLU A 39 2.377 1.250 14.701 1.00 0.00 O ATOM 596 OE2 GLU A 39 3.179 2.158 16.534 1.00 0.00 O ATOM 0 H GLU A 39 0.378 1.831 13.899 1.00 0.00 H new ATOM 0 HA GLU A 39 0.593 4.161 15.461 1.00 0.00 H new ATOM 0 HB2 GLU A 39 1.759 3.093 12.913 1.00 0.00 H new ATOM 0 HB3 GLU A 39 1.944 4.809 13.220 1.00 0.00 H new ATOM 0 HG2 GLU A 39 3.885 3.555 14.034 1.00 0.00 H new ATOM 0 HG3 GLU A 39 3.054 4.352 15.355 1.00 0.00 H new ATOM 603 N GLU A 40 -0.368 6.132 14.157 1.00 0.00 N ATOM 604 CA GLU A 40 -1.200 7.192 13.602 1.00 0.00 C ATOM 605 C GLU A 40 -1.307 7.062 12.085 1.00 0.00 C ATOM 606 O GLU A 40 -2.395 6.872 11.543 1.00 0.00 O ATOM 607 CB GLU A 40 -0.629 8.564 13.967 1.00 0.00 C ATOM 608 CG GLU A 40 -0.652 8.855 15.459 1.00 0.00 C ATOM 609 CD GLU A 40 -2.029 9.255 15.953 1.00 0.00 C ATOM 610 OE1 GLU A 40 -2.575 10.254 15.440 1.00 0.00 O ATOM 611 OE2 GLU A 40 -2.559 8.571 16.853 1.00 0.00 O ATOM 0 H GLU A 40 0.301 6.445 14.860 1.00 0.00 H new ATOM 0 HA GLU A 40 -2.198 7.096 14.030 1.00 0.00 H new ATOM 0 HB2 GLU A 40 0.398 8.628 13.609 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -1.197 9.335 13.446 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -0.317 7.972 16.003 1.00 0.00 H new ATOM 0 HG3 GLU A 40 0.056 9.654 15.681 1.00 0.00 H new ATOM 618 N GLY A 41 -0.169 7.166 11.406 1.00 0.00 N ATOM 619 CA GLY A 41 -0.156 7.058 9.959 1.00 0.00 C ATOM 620 C GLY A 41 0.547 5.805 9.477 1.00 0.00 C ATOM 621 O GLY A 41 0.095 5.154 8.535 1.00 0.00 O ATOM 0 H GLY A 41 0.744 7.323 11.832 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -1.181 7.061 9.588 1.00 0.00 H new ATOM 0 HA3 GLY A 41 0.338 7.933 9.537 1.00 0.00 H new ATOM 625 N TRP A 42 1.658 5.467 10.122 1.00 0.00 N ATOM 626 CA TRP A 42 2.426 4.284 9.753 1.00 0.00 C ATOM 627 C TRP A 42 1.538 3.045 9.723 1.00 0.00 C ATOM 628 O TRP A 42 1.204 2.484 10.767 1.00 0.00 O ATOM 629 CB TRP A 42 3.582 4.074 10.732 1.00 0.00 C ATOM 630 CG TRP A 42 4.414 5.304 10.941 1.00 0.00 C ATOM 631 CD1 TRP A 42 4.176 6.313 11.829 1.00 0.00 C ATOM 632 CD2 TRP A 42 5.616 5.654 10.246 1.00 0.00 C ATOM 633 NE1 TRP A 42 5.157 7.270 11.728 1.00 0.00 N ATOM 634 CE2 TRP A 42 6.053 6.888 10.765 1.00 0.00 C ATOM 635 CE3 TRP A 42 6.366 5.043 9.237 1.00 0.00 C ATOM 636 CZ2 TRP A 42 7.205 7.521 10.307 1.00 0.00 C ATOM 637 CZ3 TRP A 42 7.509 5.673 8.784 1.00 0.00 C ATOM 638 CH2 TRP A 42 7.921 6.902 9.319 1.00 0.00 C ATOM 0 H TRP A 42 2.047 5.996 10.903 1.00 0.00 H new ATOM 0 HA TRP A 42 2.830 4.443 8.753 1.00 0.00 H new ATOM 0 HB2 TRP A 42 3.181 3.748 11.692 1.00 0.00 H new ATOM 0 HB3 TRP A 42 4.220 3.271 10.363 1.00 0.00 H new ATOM 0 HD1 TRP A 42 3.339 6.353 12.511 1.00 0.00 H new ATOM 0 HE1 TRP A 42 5.209 8.126 12.280 1.00 0.00 H new ATOM 0 HE3 TRP A 42 6.058 4.096 8.819 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 7.523 8.468 10.717 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 8.096 5.211 8.004 1.00 0.00 H new ATOM 0 HH2 TRP A 42 8.820 7.369 8.944 1.00 0.00 H new ATOM 649 N TRP A 43 1.159 2.622 8.523 1.00 0.00 N ATOM 650 CA TRP A 43 0.309 1.449 8.359 1.00 0.00 C ATOM 651 C TRP A 43 1.149 0.195 8.136 1.00 0.00 C ATOM 652 O TRP A 43 2.307 0.277 7.726 1.00 0.00 O ATOM 653 CB TRP A 43 -0.652 1.649 7.185 1.00 0.00 C ATOM 654 CG TRP A 43 -1.760 2.613 7.483 1.00 0.00 C ATOM 655 CD1 TRP A 43 -1.859 3.438 8.567 1.00 0.00 C ATOM 656 CD2 TRP A 43 -2.926 2.851 6.687 1.00 0.00 C ATOM 657 NE1 TRP A 43 -3.017 4.174 8.493 1.00 0.00 N ATOM 658 CE2 TRP A 43 -3.689 3.833 7.349 1.00 0.00 C ATOM 659 CE3 TRP A 43 -3.399 2.331 5.480 1.00 0.00 C ATOM 660 CZ2 TRP A 43 -4.897 4.303 6.842 1.00 0.00 C ATOM 661 CZ3 TRP A 43 -4.599 2.799 4.978 1.00 0.00 C ATOM 662 CH2 TRP A 43 -5.337 3.777 5.658 1.00 0.00 C ATOM 0 H TRP A 43 1.427 3.074 7.649 1.00 0.00 H new ATOM 0 HA TRP A 43 -0.269 1.319 9.274 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -0.091 2.007 6.322 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -1.082 0.686 6.908 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -1.134 3.502 9.365 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -3.326 4.863 9.179 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -2.837 1.577 4.949 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -5.467 5.057 7.365 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -4.974 2.404 4.045 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -6.271 4.122 5.240 1.00 0.00 H new ATOM 673 N PHE A 44 0.558 -0.964 8.408 1.00 0.00 N ATOM 674 CA PHE A 44 1.252 -2.234 8.237 1.00 0.00 C ATOM 675 C PHE A 44 0.480 -3.154 7.296 1.00 0.00 C ATOM 676 O PHE A 44 -0.708 -3.407 7.494 1.00 0.00 O ATOM 677 CB PHE A 44 1.447 -2.919 9.592 1.00 0.00 C ATOM 678 CG PHE A 44 2.212 -4.209 9.507 1.00 0.00 C ATOM 679 CD1 PHE A 44 3.589 -4.205 9.359 1.00 0.00 C ATOM 680 CD2 PHE A 44 1.552 -5.426 9.575 1.00 0.00 C ATOM 681 CE1 PHE A 44 4.296 -5.391 9.281 1.00 0.00 C ATOM 682 CE2 PHE A 44 2.253 -6.614 9.498 1.00 0.00 C ATOM 683 CZ PHE A 44 3.627 -6.597 9.349 1.00 0.00 C ATOM 0 H PHE A 44 -0.400 -1.049 8.748 1.00 0.00 H new ATOM 0 HA PHE A 44 2.228 -2.030 7.797 1.00 0.00 H new ATOM 0 HB2 PHE A 44 1.972 -2.238 10.262 1.00 0.00 H new ATOM 0 HB3 PHE A 44 0.471 -3.113 10.036 1.00 0.00 H new ATOM 0 HD1 PHE A 44 4.117 -3.264 9.304 1.00 0.00 H new ATOM 0 HD2 PHE A 44 0.478 -5.446 9.689 1.00 0.00 H new ATOM 0 HE1 PHE A 44 5.370 -5.374 9.167 1.00 0.00 H new ATOM 0 HE2 PHE A 44 1.727 -7.556 9.554 1.00 0.00 H new ATOM 0 HZ PHE A 44 4.176 -7.525 9.286 1.00 0.00 H new ATOM 693 N GLY A 45 1.165 -3.652 6.271 1.00 0.00 N ATOM 694 CA GLY A 45 0.528 -4.538 5.314 1.00 0.00 C ATOM 695 C GLY A 45 1.491 -5.034 4.254 1.00 0.00 C ATOM 696 O GLY A 45 2.674 -4.697 4.273 1.00 0.00 O ATOM 0 H GLY A 45 2.149 -3.458 6.086 1.00 0.00 H new ATOM 0 HA2 GLY A 45 0.102 -5.391 5.841 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -0.299 -4.015 4.833 1.00 0.00 H new ATOM 700 N SER A 46 0.984 -5.840 3.326 1.00 0.00 N ATOM 701 CA SER A 46 1.808 -6.389 2.256 1.00 0.00 C ATOM 702 C SER A 46 1.411 -5.799 0.907 1.00 0.00 C ATOM 703 O SER A 46 0.241 -5.827 0.524 1.00 0.00 O ATOM 704 CB SER A 46 1.681 -7.913 2.217 1.00 0.00 C ATOM 705 OG SER A 46 2.179 -8.435 0.997 1.00 0.00 O ATOM 0 H SER A 46 0.006 -6.127 3.294 1.00 0.00 H new ATOM 0 HA SER A 46 2.846 -6.123 2.457 1.00 0.00 H new ATOM 0 HB2 SER A 46 2.229 -8.348 3.053 1.00 0.00 H new ATOM 0 HB3 SER A 46 0.636 -8.197 2.338 1.00 0.00 H new ATOM 0 HG SER A 46 2.088 -9.411 0.997 1.00 0.00 H new ATOM 711 N LEU A 47 2.393 -5.264 0.190 1.00 0.00 N ATOM 712 CA LEU A 47 2.148 -4.666 -1.118 1.00 0.00 C ATOM 713 C LEU A 47 2.064 -5.738 -2.200 1.00 0.00 C ATOM 714 O LEU A 47 0.979 -6.069 -2.676 1.00 0.00 O ATOM 715 CB LEU A 47 3.255 -3.667 -1.459 1.00 0.00 C ATOM 716 CG LEU A 47 3.404 -3.310 -2.938 1.00 0.00 C ATOM 717 CD1 LEU A 47 2.047 -3.005 -3.553 1.00 0.00 C ATOM 718 CD2 LEU A 47 4.347 -2.127 -3.109 1.00 0.00 C ATOM 0 H LEU A 47 3.367 -5.232 0.492 1.00 0.00 H new ATOM 0 HA LEU A 47 1.193 -4.142 -1.077 1.00 0.00 H new ATOM 0 HB2 LEU A 47 3.073 -2.749 -0.901 1.00 0.00 H new ATOM 0 HB3 LEU A 47 4.204 -4.072 -1.106 1.00 0.00 H new ATOM 0 HG LEU A 47 3.831 -4.168 -3.458 1.00 0.00 H new ATOM 0 HD11 LEU A 47 2.173 -2.753 -4.606 1.00 0.00 H new ATOM 0 HD12 LEU A 47 1.402 -3.879 -3.464 1.00 0.00 H new ATOM 0 HD13 LEU A 47 1.592 -2.164 -3.031 1.00 0.00 H new ATOM 0 HD21 LEU A 47 4.441 -1.887 -4.168 1.00 0.00 H new ATOM 0 HD22 LEU A 47 3.949 -1.264 -2.575 1.00 0.00 H new ATOM 0 HD23 LEU A 47 5.327 -2.382 -2.706 1.00 0.00 H new ATOM 730 N ASN A 48 3.217 -6.278 -2.581 1.00 0.00 N ATOM 731 CA ASN A 48 3.274 -7.315 -3.605 1.00 0.00 C ATOM 732 C ASN A 48 3.873 -8.601 -3.045 1.00 0.00 C ATOM 733 O ASN A 48 4.670 -9.266 -3.706 1.00 0.00 O ATOM 734 CB ASN A 48 4.097 -6.834 -4.802 1.00 0.00 C ATOM 735 CG ASN A 48 3.248 -6.132 -5.844 1.00 0.00 C ATOM 736 OD1 ASN A 48 2.047 -6.381 -5.952 1.00 0.00 O ATOM 737 ND2 ASN A 48 3.869 -5.248 -6.616 1.00 0.00 N ATOM 0 H ASN A 48 4.124 -6.015 -2.196 1.00 0.00 H new ATOM 0 HA ASN A 48 2.256 -7.523 -3.933 1.00 0.00 H new ATOM 0 HB2 ASN A 48 4.876 -6.155 -4.455 1.00 0.00 H new ATOM 0 HB3 ASN A 48 4.599 -7.686 -5.260 1.00 0.00 H new ATOM 0 HD21 ASN A 48 3.349 -4.744 -7.334 1.00 0.00 H new ATOM 0 HD22 ASN A 48 4.866 -5.073 -6.491 1.00 0.00 H new ATOM 744 N GLY A 49 3.484 -8.946 -1.822 1.00 0.00 N ATOM 745 CA GLY A 49 3.992 -10.151 -1.193 1.00 0.00 C ATOM 746 C GLY A 49 5.004 -9.855 -0.104 1.00 0.00 C ATOM 747 O GLY A 49 5.585 -10.770 0.480 1.00 0.00 O ATOM 0 H GLY A 49 2.825 -8.412 -1.255 1.00 0.00 H new ATOM 0 HA2 GLY A 49 3.160 -10.714 -0.769 1.00 0.00 H new ATOM 0 HA3 GLY A 49 4.453 -10.786 -1.950 1.00 0.00 H new ATOM 751 N LYS A 50 5.218 -8.572 0.169 1.00 0.00 N ATOM 752 CA LYS A 50 6.167 -8.156 1.195 1.00 0.00 C ATOM 753 C LYS A 50 5.492 -7.264 2.232 1.00 0.00 C ATOM 754 O LYS A 50 4.962 -6.203 1.902 1.00 0.00 O ATOM 755 CB LYS A 50 7.345 -7.415 0.558 1.00 0.00 C ATOM 756 CG LYS A 50 8.410 -8.338 -0.008 1.00 0.00 C ATOM 757 CD LYS A 50 9.423 -8.736 1.052 1.00 0.00 C ATOM 758 CE LYS A 50 10.400 -7.607 1.342 1.00 0.00 C ATOM 759 NZ LYS A 50 11.510 -8.048 2.231 1.00 0.00 N ATOM 0 H LYS A 50 4.747 -7.802 -0.306 1.00 0.00 H new ATOM 0 HA LYS A 50 6.536 -9.050 1.697 1.00 0.00 H new ATOM 0 HB2 LYS A 50 6.971 -6.773 -0.240 1.00 0.00 H new ATOM 0 HB3 LYS A 50 7.800 -6.764 1.304 1.00 0.00 H new ATOM 0 HG2 LYS A 50 7.939 -9.232 -0.416 1.00 0.00 H new ATOM 0 HG3 LYS A 50 8.921 -7.842 -0.833 1.00 0.00 H new ATOM 0 HD2 LYS A 50 8.902 -9.012 1.969 1.00 0.00 H new ATOM 0 HD3 LYS A 50 9.972 -9.617 0.719 1.00 0.00 H new ATOM 0 HE2 LYS A 50 10.812 -7.234 0.404 1.00 0.00 H new ATOM 0 HE3 LYS A 50 9.868 -6.778 1.809 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 12.154 -7.250 2.405 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 11.119 -8.380 3.136 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 12.034 -8.822 1.775 1.00 0.00 H new ATOM 773 N LYS A 51 5.516 -7.700 3.486 1.00 0.00 N ATOM 774 CA LYS A 51 4.909 -6.941 4.573 1.00 0.00 C ATOM 775 C LYS A 51 5.901 -5.942 5.160 1.00 0.00 C ATOM 776 O LYS A 51 7.113 -6.140 5.085 1.00 0.00 O ATOM 777 CB LYS A 51 4.412 -7.886 5.669 1.00 0.00 C ATOM 778 CG LYS A 51 2.964 -8.310 5.495 1.00 0.00 C ATOM 779 CD LYS A 51 2.371 -8.817 6.799 1.00 0.00 C ATOM 780 CE LYS A 51 2.650 -10.299 7.000 1.00 0.00 C ATOM 781 NZ LYS A 51 1.843 -10.869 8.114 1.00 0.00 N ATOM 0 H LYS A 51 5.950 -8.576 3.776 1.00 0.00 H new ATOM 0 HA LYS A 51 4.061 -6.389 4.167 1.00 0.00 H new ATOM 0 HB2 LYS A 51 5.043 -8.775 5.684 1.00 0.00 H new ATOM 0 HB3 LYS A 51 4.525 -7.398 6.637 1.00 0.00 H new ATOM 0 HG2 LYS A 51 2.378 -7.466 5.132 1.00 0.00 H new ATOM 0 HG3 LYS A 51 2.901 -9.091 4.738 1.00 0.00 H new ATOM 0 HD2 LYS A 51 2.786 -8.251 7.633 1.00 0.00 H new ATOM 0 HD3 LYS A 51 1.295 -8.645 6.802 1.00 0.00 H new ATOM 0 HE2 LYS A 51 2.429 -10.838 6.079 1.00 0.00 H new ATOM 0 HE3 LYS A 51 3.710 -10.444 7.208 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 2.062 -11.880 8.219 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 2.072 -10.372 8.998 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 0.831 -10.754 7.904 1.00 0.00 H new ATOM 795 N GLY A 52 5.379 -4.870 5.746 1.00 0.00 N ATOM 796 CA GLY A 52 6.234 -3.858 6.339 1.00 0.00 C ATOM 797 C GLY A 52 5.460 -2.632 6.782 1.00 0.00 C ATOM 798 O GLY A 52 4.228 -2.642 6.807 1.00 0.00 O ATOM 0 H GLY A 52 4.379 -4.684 5.821 1.00 0.00 H new ATOM 0 HA2 GLY A 52 6.755 -4.284 7.196 1.00 0.00 H new ATOM 0 HA3 GLY A 52 6.996 -3.562 5.618 1.00 0.00 H new ATOM 802 N HIS A 53 6.182 -1.573 7.135 1.00 0.00 N ATOM 803 CA HIS A 53 5.555 -0.334 7.582 1.00 0.00 C ATOM 804 C HIS A 53 5.640 0.738 6.500 1.00 0.00 C ATOM 805 O HIS A 53 6.719 1.028 5.983 1.00 0.00 O ATOM 806 CB HIS A 53 6.220 0.165 8.865 1.00 0.00 C ATOM 807 CG HIS A 53 6.076 -0.777 10.020 1.00 0.00 C ATOM 808 ND1 HIS A 53 7.096 -1.599 10.452 1.00 0.00 N ATOM 809 CD2 HIS A 53 5.024 -1.025 10.835 1.00 0.00 C ATOM 810 CE1 HIS A 53 6.677 -2.313 11.482 1.00 0.00 C ATOM 811 NE2 HIS A 53 5.423 -1.982 11.735 1.00 0.00 N ATOM 0 H HIS A 53 7.202 -1.548 7.120 1.00 0.00 H new ATOM 0 HA HIS A 53 4.504 -0.539 7.784 1.00 0.00 H new ATOM 0 HB2 HIS A 53 7.280 0.333 8.674 1.00 0.00 H new ATOM 0 HB3 HIS A 53 5.789 1.129 9.137 1.00 0.00 H new ATOM 0 HD1 HIS A 53 8.028 -1.648 10.041 1.00 0.00 H new ATOM 0 HD2 HIS A 53 4.052 -0.557 10.786 1.00 0.00 H new ATOM 0 HE1 HIS A 53 7.260 -3.043 12.024 1.00 0.00 H new ATOM 820 N PHE A 54 4.496 1.323 6.162 1.00 0.00 N ATOM 821 CA PHE A 54 4.441 2.362 5.140 1.00 0.00 C ATOM 822 C PHE A 54 3.567 3.527 5.596 1.00 0.00 C ATOM 823 O PHE A 54 2.658 3.373 6.412 1.00 0.00 O ATOM 824 CB PHE A 54 3.902 1.789 3.828 1.00 0.00 C ATOM 825 CG PHE A 54 2.599 1.058 3.983 1.00 0.00 C ATOM 826 CD1 PHE A 54 1.404 1.755 4.060 1.00 0.00 C ATOM 827 CD2 PHE A 54 2.569 -0.325 4.053 1.00 0.00 C ATOM 828 CE1 PHE A 54 0.203 1.086 4.203 1.00 0.00 C ATOM 829 CE2 PHE A 54 1.371 -1.000 4.196 1.00 0.00 C ATOM 830 CZ PHE A 54 0.187 -0.294 4.272 1.00 0.00 C ATOM 0 H PHE A 54 3.594 1.095 6.581 1.00 0.00 H new ATOM 0 HA PHE A 54 5.454 2.731 4.978 1.00 0.00 H new ATOM 0 HB2 PHE A 54 3.771 2.601 3.113 1.00 0.00 H new ATOM 0 HB3 PHE A 54 4.643 1.109 3.406 1.00 0.00 H new ATOM 0 HD1 PHE A 54 1.411 2.834 4.008 1.00 0.00 H new ATOM 0 HD2 PHE A 54 3.492 -0.883 3.995 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -0.722 1.641 4.261 1.00 0.00 H new ATOM 0 HE2 PHE A 54 1.361 -2.079 4.248 1.00 0.00 H new ATOM 0 HZ PHE A 54 -0.750 -0.819 4.385 1.00 0.00 H new ATOM 840 N PRO A 55 3.849 4.723 5.057 1.00 0.00 N ATOM 841 CA PRO A 55 3.101 5.938 5.393 1.00 0.00 C ATOM 842 C PRO A 55 1.680 5.915 4.842 1.00 0.00 C ATOM 843 O PRO A 55 1.455 5.533 3.694 1.00 0.00 O ATOM 844 CB PRO A 55 3.915 7.051 4.727 1.00 0.00 C ATOM 845 CG PRO A 55 4.629 6.378 3.606 1.00 0.00 C ATOM 846 CD PRO A 55 4.919 4.981 4.078 1.00 0.00 C ATOM 0 HA PRO A 55 2.986 6.061 6.470 1.00 0.00 H new ATOM 0 HB2 PRO A 55 3.269 7.850 4.362 1.00 0.00 H new ATOM 0 HB3 PRO A 55 4.616 7.503 5.429 1.00 0.00 H new ATOM 0 HG2 PRO A 55 4.016 6.366 2.705 1.00 0.00 H new ATOM 0 HG3 PRO A 55 5.550 6.905 3.358 1.00 0.00 H new ATOM 0 HD2 PRO A 55 4.893 4.266 3.256 1.00 0.00 H new ATOM 0 HD3 PRO A 55 5.907 4.907 4.533 1.00 0.00 H new ATOM 854 N ALA A 56 0.723 6.327 5.668 1.00 0.00 N ATOM 855 CA ALA A 56 -0.677 6.355 5.262 1.00 0.00 C ATOM 856 C ALA A 56 -0.929 7.458 4.239 1.00 0.00 C ATOM 857 O ALA A 56 -1.447 7.202 3.152 1.00 0.00 O ATOM 858 CB ALA A 56 -1.575 6.544 6.475 1.00 0.00 C ATOM 0 H ALA A 56 0.892 6.646 6.622 1.00 0.00 H new ATOM 0 HA ALA A 56 -0.913 5.399 4.794 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -2.617 6.563 6.157 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -1.423 5.720 7.172 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -1.329 7.485 6.967 1.00 0.00 H new ATOM 864 N ALA A 57 -0.560 8.684 4.594 1.00 0.00 N ATOM 865 CA ALA A 57 -0.745 9.825 3.706 1.00 0.00 C ATOM 866 C ALA A 57 -0.394 9.463 2.267 1.00 0.00 C ATOM 867 O ALA A 57 -0.899 10.071 1.323 1.00 0.00 O ATOM 868 CB ALA A 57 0.096 11.002 4.177 1.00 0.00 C ATOM 0 H ALA A 57 -0.131 8.913 5.491 1.00 0.00 H new ATOM 0 HA ALA A 57 -1.797 10.110 3.735 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -0.052 11.847 3.505 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -0.205 11.284 5.186 1.00 0.00 H new ATOM 0 HB3 ALA A 57 1.149 10.719 4.178 1.00 0.00 H new ATOM 874 N TYR A 58 0.475 8.471 2.106 1.00 0.00 N ATOM 875 CA TYR A 58 0.896 8.031 0.782 1.00 0.00 C ATOM 876 C TYR A 58 -0.164 7.140 0.141 1.00 0.00 C ATOM 877 O TYR A 58 -0.419 7.224 -1.060 1.00 0.00 O ATOM 878 CB TYR A 58 2.225 7.279 0.870 1.00 0.00 C ATOM 879 CG TYR A 58 3.436 8.185 0.858 1.00 0.00 C ATOM 880 CD1 TYR A 58 3.551 9.235 1.760 1.00 0.00 C ATOM 881 CD2 TYR A 58 4.463 7.992 -0.057 1.00 0.00 C ATOM 882 CE1 TYR A 58 4.654 10.066 1.752 1.00 0.00 C ATOM 883 CE2 TYR A 58 5.571 8.817 -0.071 1.00 0.00 C ATOM 884 CZ TYR A 58 5.662 9.853 0.835 1.00 0.00 C ATOM 885 OH TYR A 58 6.763 10.678 0.823 1.00 0.00 O ATOM 0 H TYR A 58 0.901 7.957 2.877 1.00 0.00 H new ATOM 0 HA TYR A 58 1.027 8.915 0.158 1.00 0.00 H new ATOM 0 HB2 TYR A 58 2.236 6.684 1.783 1.00 0.00 H new ATOM 0 HB3 TYR A 58 2.295 6.582 0.035 1.00 0.00 H new ATOM 0 HD1 TYR A 58 2.764 9.404 2.480 1.00 0.00 H new ATOM 0 HD2 TYR A 58 4.394 7.183 -0.770 1.00 0.00 H new ATOM 0 HE1 TYR A 58 4.727 10.878 2.460 1.00 0.00 H new ATOM 0 HE2 TYR A 58 6.362 8.652 -0.788 1.00 0.00 H new ATOM 0 HH TYR A 58 7.379 10.391 0.117 1.00 0.00 H new ATOM 895 N VAL A 59 -0.779 6.286 0.953 1.00 0.00 N ATOM 896 CA VAL A 59 -1.812 5.379 0.468 1.00 0.00 C ATOM 897 C VAL A 59 -3.201 5.866 0.866 1.00 0.00 C ATOM 898 O VAL A 59 -3.345 6.689 1.769 1.00 0.00 O ATOM 899 CB VAL A 59 -1.606 3.952 1.009 1.00 0.00 C ATOM 900 CG1 VAL A 59 -0.222 3.438 0.647 1.00 0.00 C ATOM 901 CG2 VAL A 59 -1.819 3.918 2.515 1.00 0.00 C ATOM 0 H VAL A 59 -0.580 6.203 1.950 1.00 0.00 H new ATOM 0 HA VAL A 59 -1.733 5.362 -0.619 1.00 0.00 H new ATOM 0 HB VAL A 59 -2.343 3.296 0.545 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -0.095 2.428 1.038 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -0.111 3.424 -0.437 1.00 0.00 H new ATOM 0 HG13 VAL A 59 0.534 4.093 1.081 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -1.670 2.902 2.881 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -1.106 4.586 2.998 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -2.834 4.241 2.746 1.00 0.00 H new ATOM 911 N GLU A 60 -4.220 5.351 0.185 1.00 0.00 N ATOM 912 CA GLU A 60 -5.598 5.735 0.468 1.00 0.00 C ATOM 913 C GLU A 60 -6.497 4.505 0.561 1.00 0.00 C ATOM 914 O GLU A 60 -6.590 3.720 -0.382 1.00 0.00 O ATOM 915 CB GLU A 60 -6.120 6.681 -0.615 1.00 0.00 C ATOM 916 CG GLU A 60 -7.592 7.029 -0.462 1.00 0.00 C ATOM 917 CD GLU A 60 -7.842 8.029 0.650 1.00 0.00 C ATOM 918 OE1 GLU A 60 -7.657 9.241 0.412 1.00 0.00 O ATOM 919 OE2 GLU A 60 -8.224 7.599 1.759 1.00 0.00 O ATOM 0 H GLU A 60 -4.117 4.668 -0.565 1.00 0.00 H new ATOM 0 HA GLU A 60 -5.615 6.250 1.429 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -5.534 7.600 -0.596 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -5.963 6.223 -1.592 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -7.965 7.436 -1.402 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -8.158 6.119 -0.261 1.00 0.00 H new ATOM 926 N GLU A 61 -7.157 4.347 1.704 1.00 0.00 N ATOM 927 CA GLU A 61 -8.047 3.212 1.920 1.00 0.00 C ATOM 928 C GLU A 61 -9.136 3.164 0.852 1.00 0.00 C ATOM 929 O GLU A 61 -9.766 4.177 0.546 1.00 0.00 O ATOM 930 CB GLU A 61 -8.683 3.292 3.310 1.00 0.00 C ATOM 931 CG GLU A 61 -9.009 1.934 3.909 1.00 0.00 C ATOM 932 CD GLU A 61 -9.962 2.029 5.084 1.00 0.00 C ATOM 933 OE1 GLU A 61 -9.656 2.777 6.037 1.00 0.00 O ATOM 934 OE2 GLU A 61 -11.013 1.356 5.052 1.00 0.00 O ATOM 0 H GLU A 61 -7.092 4.989 2.494 1.00 0.00 H new ATOM 0 HA GLU A 61 -7.455 2.300 1.851 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -8.006 3.822 3.980 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -9.598 3.882 3.248 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -9.448 1.298 3.140 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -8.086 1.453 4.232 1.00 0.00 H new ATOM 941 N LEU A 62 -9.352 1.980 0.289 1.00 0.00 N ATOM 942 CA LEU A 62 -10.364 1.798 -0.745 1.00 0.00 C ATOM 943 C LEU A 62 -11.573 1.047 -0.198 1.00 0.00 C ATOM 944 O LEU A 62 -11.467 0.236 0.723 1.00 0.00 O ATOM 945 CB LEU A 62 -9.774 1.040 -1.936 1.00 0.00 C ATOM 946 CG LEU A 62 -8.646 1.745 -2.689 1.00 0.00 C ATOM 947 CD1 LEU A 62 -7.974 0.789 -3.661 1.00 0.00 C ATOM 948 CD2 LEU A 62 -9.178 2.968 -3.423 1.00 0.00 C ATOM 0 H LEU A 62 -8.840 1.132 0.531 1.00 0.00 H new ATOM 0 HA LEU A 62 -10.691 2.784 -1.076 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -9.401 0.079 -1.581 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -10.578 0.829 -2.641 1.00 0.00 H new ATOM 0 HG LEU A 62 -7.902 2.076 -1.964 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -7.174 1.309 -4.188 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -7.558 -0.056 -3.112 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -8.708 0.427 -4.382 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -8.361 3.458 -3.954 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -9.942 2.660 -4.137 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -9.612 3.663 -2.705 1.00 0.00 H new ATOM 960 N PRO A 63 -12.752 1.319 -0.777 1.00 0.00 N ATOM 961 CA PRO A 63 -14.004 0.678 -0.365 1.00 0.00 C ATOM 962 C PRO A 63 -14.049 -0.799 -0.742 1.00 0.00 C ATOM 963 O PRO A 63 -14.406 -1.647 0.076 1.00 0.00 O ATOM 964 CB PRO A 63 -15.072 1.459 -1.134 1.00 0.00 C ATOM 965 CG PRO A 63 -14.362 1.999 -2.327 1.00 0.00 C ATOM 966 CD PRO A 63 -12.953 2.275 -1.880 1.00 0.00 C ATOM 0 HA PRO A 63 -14.137 0.700 0.717 1.00 0.00 H new ATOM 0 HB2 PRO A 63 -15.901 0.814 -1.425 1.00 0.00 H new ATOM 0 HB3 PRO A 63 -15.490 2.261 -0.526 1.00 0.00 H new ATOM 0 HG2 PRO A 63 -14.378 1.282 -3.148 1.00 0.00 H new ATOM 0 HG3 PRO A 63 -14.842 2.908 -2.688 1.00 0.00 H new ATOM 0 HD2 PRO A 63 -12.237 2.115 -2.686 1.00 0.00 H new ATOM 0 HD3 PRO A 63 -12.832 3.305 -1.546 1.00 0.00 H new