USER MOD reduce.3.24.130724 H: found=0, std=0, add=410, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 406 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 6 CYS SG : rot -137:sc= 0.305 USER MOD Set 1.2: A 9 CYS SG : rot 151:sc= 0.598 USER MOD Set 1.3: A 24 HIS : no HE2:sc= 0.249 K(o=1.2,f=-0.079) USER MOD Set 1.4: A 30 HIS : no HE2:sc= 0 X(o=1.2,f=0.78) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.0496 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= -2.55! K(o=-2.5!,f=-1.9) USER MOD Single : A 17 SER OG : rot 180:sc= -1.41! USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 87:sc= 0.83 USER MOD Single : A 25 CYS SG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 68:sc= 0.745 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= -0.97 K(o=-0.97,f=-3.6!) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 180:sc= -0.0173 USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 MET CE :methyl 177:sc= -8.8! (180deg=-9.05!) USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=-0.36) USER MOD Single : A 47 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot 94:sc= 0.957 USER MOD ----------------------------------------------------------------- ATOM 34 N LYS A 3 -5.151 10.655 -12.001 1.00 0.00 N ATOM 35 CA LYS A 3 -5.716 9.670 -11.029 1.00 0.00 C ATOM 36 C LYS A 3 -4.591 8.843 -10.382 1.00 0.00 C ATOM 37 O LYS A 3 -3.612 8.516 -11.027 1.00 0.00 O ATOM 38 CB LYS A 3 -6.626 8.769 -11.866 1.00 0.00 C ATOM 39 CG LYS A 3 -8.055 9.313 -11.836 1.00 0.00 C ATOM 40 CD LYS A 3 -9.031 8.204 -12.237 1.00 0.00 C ATOM 41 CE LYS A 3 -10.463 8.653 -11.940 1.00 0.00 C ATOM 42 NZ LYS A 3 -11.322 7.778 -12.785 1.00 0.00 N ATOM 0 HA LYS A 3 -6.254 10.159 -10.217 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -6.265 8.724 -12.893 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -6.605 7.751 -11.476 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -8.295 9.680 -10.838 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -8.148 10.158 -12.518 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -8.923 7.975 -13.297 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -8.804 7.290 -11.689 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -10.702 8.539 -10.883 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -10.607 9.705 -12.187 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -12.321 8.025 -12.637 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -11.077 7.913 -13.787 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -11.169 6.783 -12.523 1.00 0.00 H new ATOM 56 N PHE A 4 -4.724 8.494 -9.119 1.00 0.00 N ATOM 57 CA PHE A 4 -3.661 7.681 -8.449 1.00 0.00 C ATOM 58 C PHE A 4 -4.206 6.283 -8.117 1.00 0.00 C ATOM 59 O PHE A 4 -5.400 6.104 -7.977 1.00 0.00 O ATOM 60 CB PHE A 4 -3.316 8.445 -7.166 1.00 0.00 C ATOM 61 CG PHE A 4 -2.209 7.726 -6.430 1.00 0.00 C ATOM 62 CD1 PHE A 4 -0.949 7.585 -7.024 1.00 0.00 C ATOM 63 CD2 PHE A 4 -2.445 7.199 -5.156 1.00 0.00 C ATOM 64 CE1 PHE A 4 0.075 6.916 -6.343 1.00 0.00 C ATOM 65 CE2 PHE A 4 -1.422 6.530 -4.473 1.00 0.00 C ATOM 66 CZ PHE A 4 -0.162 6.389 -5.067 1.00 0.00 C ATOM 0 H PHE A 4 -5.520 8.737 -8.529 1.00 0.00 H new ATOM 0 HA PHE A 4 -2.784 7.543 -9.081 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -3.005 9.461 -7.408 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -4.198 8.525 -6.530 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -0.767 7.992 -8.008 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -3.417 7.308 -4.699 1.00 0.00 H new ATOM 0 HE1 PHE A 4 1.047 6.806 -6.801 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -1.605 6.123 -3.489 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.628 5.873 -4.541 1.00 0.00 H new ATOM 76 N TYR A 5 -3.349 5.290 -7.995 1.00 0.00 N ATOM 77 CA TYR A 5 -3.842 3.914 -7.680 1.00 0.00 C ATOM 78 C TYR A 5 -2.987 3.275 -6.573 1.00 0.00 C ATOM 79 O TYR A 5 -1.778 3.413 -6.566 1.00 0.00 O ATOM 80 CB TYR A 5 -3.693 3.137 -8.988 1.00 0.00 C ATOM 81 CG TYR A 5 -4.371 1.794 -8.859 1.00 0.00 C ATOM 82 CD1 TYR A 5 -3.797 0.791 -8.069 1.00 0.00 C ATOM 83 CD2 TYR A 5 -5.575 1.552 -9.531 1.00 0.00 C ATOM 84 CE1 TYR A 5 -4.426 -0.453 -7.951 1.00 0.00 C ATOM 85 CE2 TYR A 5 -6.204 0.307 -9.414 1.00 0.00 C ATOM 86 CZ TYR A 5 -5.630 -0.695 -8.623 1.00 0.00 C ATOM 87 OH TYR A 5 -6.251 -1.922 -8.507 1.00 0.00 O ATOM 0 H TYR A 5 -2.338 5.376 -8.100 1.00 0.00 H new ATOM 0 HA TYR A 5 -4.870 3.918 -7.318 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -4.134 3.701 -9.810 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.638 3.002 -9.224 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -2.868 0.978 -7.550 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -6.019 2.326 -10.140 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -3.983 -1.227 -7.342 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -7.132 0.120 -9.934 1.00 0.00 H new ATOM 0 HH TYR A 5 -7.076 -1.922 -9.036 1.00 0.00 H new ATOM 97 N CYS A 6 -3.601 2.570 -5.642 1.00 0.00 N ATOM 98 CA CYS A 6 -2.808 1.922 -4.551 1.00 0.00 C ATOM 99 C CYS A 6 -2.839 0.393 -4.709 1.00 0.00 C ATOM 100 O CYS A 6 -3.787 -0.251 -4.302 1.00 0.00 O ATOM 101 CB CYS A 6 -3.489 2.330 -3.241 1.00 0.00 C ATOM 102 SG CYS A 6 -2.457 1.816 -1.844 1.00 0.00 S ATOM 0 H CYS A 6 -4.609 2.419 -5.595 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.763 2.232 -4.576 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.641 3.409 -3.218 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.473 1.868 -3.170 1.00 0.00 H new ATOM 0 HG CYS A 6 -3.209 1.309 -0.913 1.00 0.00 H new ATOM 107 N ASP A 7 -1.811 -0.198 -5.292 1.00 0.00 N ATOM 108 CA ASP A 7 -1.808 -1.702 -5.457 1.00 0.00 C ATOM 109 C ASP A 7 -2.054 -2.394 -4.100 1.00 0.00 C ATOM 110 O ASP A 7 -2.711 -3.416 -4.038 1.00 0.00 O ATOM 111 CB ASP A 7 -0.424 -2.087 -6.011 1.00 0.00 C ATOM 112 CG ASP A 7 0.671 -1.612 -5.051 1.00 0.00 C ATOM 113 OD1 ASP A 7 1.320 -2.459 -4.459 1.00 0.00 O ATOM 114 OD2 ASP A 7 0.842 -0.411 -4.926 1.00 0.00 O ATOM 0 H ASP A 7 -0.988 0.283 -5.655 1.00 0.00 H new ATOM 0 HA ASP A 7 -2.601 -2.020 -6.133 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -0.362 -3.167 -6.141 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -0.278 -1.639 -6.994 1.00 0.00 H new ATOM 119 N TYR A 8 -1.543 -1.845 -3.014 1.00 0.00 N ATOM 120 CA TYR A 8 -1.777 -2.491 -1.672 1.00 0.00 C ATOM 121 C TYR A 8 -3.280 -2.494 -1.335 1.00 0.00 C ATOM 122 O TYR A 8 -3.767 -3.409 -0.696 1.00 0.00 O ATOM 123 CB TYR A 8 -1.007 -1.654 -0.636 1.00 0.00 C ATOM 124 CG TYR A 8 0.466 -1.671 -0.968 1.00 0.00 C ATOM 125 CD1 TYR A 8 1.078 -0.527 -1.495 1.00 0.00 C ATOM 126 CD2 TYR A 8 1.219 -2.830 -0.750 1.00 0.00 C ATOM 127 CE1 TYR A 8 2.443 -0.543 -1.804 1.00 0.00 C ATOM 128 CE2 TYR A 8 2.585 -2.846 -1.059 1.00 0.00 C ATOM 129 CZ TYR A 8 3.197 -1.702 -1.586 1.00 0.00 C ATOM 130 OH TYR A 8 4.543 -1.719 -1.891 1.00 0.00 O ATOM 0 H TYR A 8 -0.983 -0.992 -2.997 1.00 0.00 H new ATOM 0 HA TYR A 8 -1.436 -3.526 -1.674 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.378 -0.629 -0.633 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -1.170 -2.055 0.364 1.00 0.00 H new ATOM 0 HD1 TYR A 8 0.497 0.368 -1.663 1.00 0.00 H new ATOM 0 HD2 TYR A 8 0.747 -3.712 -0.343 1.00 0.00 H new ATOM 0 HE1 TYR A 8 2.915 0.339 -2.211 1.00 0.00 H new ATOM 0 HE2 TYR A 8 3.166 -3.741 -0.891 1.00 0.00 H new ATOM 0 HH TYR A 8 4.916 -2.600 -1.678 1.00 0.00 H new ATOM 140 N CYS A 9 -4.024 -1.488 -1.758 1.00 0.00 N ATOM 141 CA CYS A 9 -5.495 -1.462 -1.449 1.00 0.00 C ATOM 142 C CYS A 9 -6.348 -1.964 -2.638 1.00 0.00 C ATOM 143 O CYS A 9 -7.557 -2.049 -2.525 1.00 0.00 O ATOM 144 CB CYS A 9 -5.828 0.004 -1.147 1.00 0.00 C ATOM 145 SG CYS A 9 -5.132 0.465 0.455 1.00 0.00 S ATOM 0 H CYS A 9 -3.679 -0.694 -2.297 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.721 -2.123 -0.612 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -5.425 0.648 -1.929 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -6.908 0.148 -1.141 1.00 0.00 H new ATOM 0 HG CYS A 9 -4.863 1.737 0.461 1.00 0.00 H new ATOM 150 N ASP A 10 -5.756 -2.297 -3.777 1.00 0.00 N ATOM 151 CA ASP A 10 -6.567 -2.785 -4.942 1.00 0.00 C ATOM 152 C ASP A 10 -7.687 -1.785 -5.286 1.00 0.00 C ATOM 153 O ASP A 10 -8.782 -2.180 -5.641 1.00 0.00 O ATOM 154 CB ASP A 10 -7.162 -4.125 -4.495 1.00 0.00 C ATOM 155 CG ASP A 10 -7.432 -4.999 -5.722 1.00 0.00 C ATOM 156 OD1 ASP A 10 -6.476 -5.375 -6.379 1.00 0.00 O ATOM 157 OD2 ASP A 10 -8.591 -5.276 -5.982 1.00 0.00 O ATOM 0 H ASP A 10 -4.751 -2.250 -3.942 1.00 0.00 H new ATOM 0 HA ASP A 10 -5.956 -2.891 -5.839 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -6.475 -4.632 -3.818 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -8.087 -3.958 -3.944 1.00 0.00 H new ATOM 162 N THR A 11 -7.424 -0.497 -5.192 1.00 0.00 N ATOM 163 CA THR A 11 -8.477 0.510 -5.522 1.00 0.00 C ATOM 164 C THR A 11 -7.906 1.575 -6.469 1.00 0.00 C ATOM 165 O THR A 11 -6.716 1.608 -6.720 1.00 0.00 O ATOM 166 CB THR A 11 -8.878 1.132 -4.178 1.00 0.00 C ATOM 167 OG1 THR A 11 -9.906 2.089 -4.393 1.00 0.00 O ATOM 168 CG2 THR A 11 -7.670 1.820 -3.527 1.00 0.00 C ATOM 0 H THR A 11 -6.527 -0.107 -4.902 1.00 0.00 H new ATOM 0 HA THR A 11 -9.334 0.063 -6.026 1.00 0.00 H new ATOM 0 HB THR A 11 -9.235 0.344 -3.515 1.00 0.00 H new ATOM 0 HG1 THR A 11 -10.166 2.488 -3.536 1.00 0.00 H new ATOM 0 HG21 THR A 11 -7.970 2.257 -2.574 1.00 0.00 H new ATOM 0 HG22 THR A 11 -6.881 1.087 -3.358 1.00 0.00 H new ATOM 0 HG23 THR A 11 -7.300 2.606 -4.186 1.00 0.00 H new ATOM 176 N TYR A 12 -8.739 2.446 -6.996 1.00 0.00 N ATOM 177 CA TYR A 12 -8.226 3.500 -7.919 1.00 0.00 C ATOM 178 C TYR A 12 -8.641 4.892 -7.415 1.00 0.00 C ATOM 179 O TYR A 12 -9.798 5.260 -7.498 1.00 0.00 O ATOM 180 CB TYR A 12 -8.879 3.194 -9.270 1.00 0.00 C ATOM 181 CG TYR A 12 -8.051 3.742 -10.431 1.00 0.00 C ATOM 182 CD1 TYR A 12 -7.121 4.780 -10.241 1.00 0.00 C ATOM 183 CD2 TYR A 12 -8.224 3.196 -11.709 1.00 0.00 C ATOM 184 CE1 TYR A 12 -6.374 5.262 -11.322 1.00 0.00 C ATOM 185 CE2 TYR A 12 -7.475 3.680 -12.789 1.00 0.00 C ATOM 186 CZ TYR A 12 -6.551 4.712 -12.595 1.00 0.00 C ATOM 187 OH TYR A 12 -5.814 5.187 -13.661 1.00 0.00 O ATOM 0 H TYR A 12 -9.744 2.469 -6.825 1.00 0.00 H new ATOM 0 HA TYR A 12 -7.138 3.501 -7.986 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -8.996 2.116 -9.383 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -9.879 3.628 -9.298 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -6.983 5.206 -9.258 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -8.937 2.399 -11.862 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -5.661 6.059 -11.173 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -7.611 3.256 -13.773 1.00 0.00 H new ATOM 0 HH TYR A 12 -6.059 4.695 -14.473 1.00 0.00 H new ATOM 197 N LEU A 13 -7.712 5.671 -6.892 1.00 0.00 N ATOM 198 CA LEU A 13 -8.089 7.042 -6.389 1.00 0.00 C ATOM 199 C LEU A 13 -8.499 7.937 -7.570 1.00 0.00 C ATOM 200 O LEU A 13 -8.268 7.595 -8.714 1.00 0.00 O ATOM 201 CB LEU A 13 -6.847 7.621 -5.686 1.00 0.00 C ATOM 202 CG LEU A 13 -6.630 6.904 -4.346 1.00 0.00 C ATOM 203 CD1 LEU A 13 -5.563 5.820 -4.509 1.00 0.00 C ATOM 204 CD2 LEU A 13 -6.168 7.915 -3.292 1.00 0.00 C ATOM 0 H LEU A 13 -6.728 5.423 -6.793 1.00 0.00 H new ATOM 0 HA LEU A 13 -8.932 6.990 -5.700 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -5.969 7.501 -6.320 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -6.976 8.691 -5.520 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.567 6.447 -4.028 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.411 5.313 -3.556 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -5.890 5.097 -5.257 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.627 6.276 -4.830 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -6.014 7.405 -2.341 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -5.233 8.374 -3.613 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -6.928 8.687 -3.171 1.00 0.00 H new ATOM 216 N THR A 14 -9.110 9.076 -7.306 1.00 0.00 N ATOM 217 CA THR A 14 -9.532 9.974 -8.437 1.00 0.00 C ATOM 218 C THR A 14 -8.537 11.137 -8.642 1.00 0.00 C ATOM 219 O THR A 14 -8.373 11.610 -9.751 1.00 0.00 O ATOM 220 CB THR A 14 -10.937 10.496 -8.071 1.00 0.00 C ATOM 221 OG1 THR A 14 -11.463 11.223 -9.172 1.00 0.00 O ATOM 222 CG2 THR A 14 -10.886 11.411 -6.839 1.00 0.00 C ATOM 0 H THR A 14 -9.331 9.418 -6.371 1.00 0.00 H new ATOM 0 HA THR A 14 -9.548 9.429 -9.381 1.00 0.00 H new ATOM 0 HB THR A 14 -11.573 9.642 -7.838 1.00 0.00 H new ATOM 0 HG1 THR A 14 -12.357 11.556 -8.947 1.00 0.00 H new ATOM 0 HG21 THR A 14 -11.891 11.763 -6.605 1.00 0.00 H new ATOM 0 HG22 THR A 14 -10.490 10.855 -5.989 1.00 0.00 H new ATOM 0 HG23 THR A 14 -10.241 12.265 -7.047 1.00 0.00 H new ATOM 230 N HIS A 15 -7.875 11.607 -7.602 1.00 0.00 N ATOM 231 CA HIS A 15 -6.909 12.735 -7.783 1.00 0.00 C ATOM 232 C HIS A 15 -5.482 12.269 -7.454 1.00 0.00 C ATOM 233 O HIS A 15 -5.272 11.535 -6.507 1.00 0.00 O ATOM 234 CB HIS A 15 -7.356 13.814 -6.794 1.00 0.00 C ATOM 235 CG HIS A 15 -8.759 14.255 -7.115 1.00 0.00 C ATOM 236 ND1 HIS A 15 -9.186 14.487 -8.413 1.00 0.00 N ATOM 237 CD2 HIS A 15 -9.844 14.510 -6.312 1.00 0.00 C ATOM 238 CE1 HIS A 15 -10.477 14.864 -8.354 1.00 0.00 C ATOM 239 NE2 HIS A 15 -10.928 14.895 -7.096 1.00 0.00 N ATOM 0 H HIS A 15 -7.964 11.259 -6.647 1.00 0.00 H new ATOM 0 HA HIS A 15 -6.899 13.103 -8.809 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -7.311 13.427 -5.776 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -6.678 14.666 -6.841 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -9.854 14.425 -5.235 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -11.076 15.111 -9.218 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -11.864 15.146 -6.779 1.00 0.00 H new ATOM 247 N ASP A 16 -4.499 12.692 -8.222 1.00 0.00 N ATOM 248 CA ASP A 16 -3.094 12.271 -7.939 1.00 0.00 C ATOM 249 C ASP A 16 -2.246 13.496 -7.568 1.00 0.00 C ATOM 250 O ASP A 16 -1.693 14.154 -8.430 1.00 0.00 O ATOM 251 CB ASP A 16 -2.595 11.642 -9.241 1.00 0.00 C ATOM 252 CG ASP A 16 -1.178 11.105 -9.041 1.00 0.00 C ATOM 253 OD1 ASP A 16 -0.348 11.341 -9.903 1.00 0.00 O ATOM 254 OD2 ASP A 16 -0.946 10.466 -8.028 1.00 0.00 O ATOM 0 H ASP A 16 -4.614 13.307 -9.027 1.00 0.00 H new ATOM 0 HA ASP A 16 -3.029 11.573 -7.104 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -3.261 10.835 -9.545 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -2.605 12.382 -10.041 1.00 0.00 H new ATOM 259 N SER A 17 -2.142 13.814 -6.294 1.00 0.00 N ATOM 260 CA SER A 17 -1.336 15.001 -5.878 1.00 0.00 C ATOM 261 C SER A 17 -0.504 14.661 -4.631 1.00 0.00 C ATOM 262 O SER A 17 -0.600 13.565 -4.114 1.00 0.00 O ATOM 263 CB SER A 17 -2.371 16.086 -5.563 1.00 0.00 C ATOM 264 OG SER A 17 -2.031 17.274 -6.267 1.00 0.00 O ATOM 0 H SER A 17 -2.581 13.301 -5.530 1.00 0.00 H new ATOM 0 HA SER A 17 -0.634 15.322 -6.648 1.00 0.00 H new ATOM 0 HB2 SER A 17 -3.367 15.750 -5.852 1.00 0.00 H new ATOM 0 HB3 SER A 17 -2.398 16.279 -4.491 1.00 0.00 H new ATOM 0 HG SER A 17 -2.691 17.971 -6.070 1.00 0.00 H new ATOM 270 N PRO A 18 0.290 15.608 -4.178 1.00 0.00 N ATOM 271 CA PRO A 18 1.131 15.369 -2.978 1.00 0.00 C ATOM 272 C PRO A 18 0.266 15.290 -1.705 1.00 0.00 C ATOM 273 O PRO A 18 0.600 14.572 -0.780 1.00 0.00 O ATOM 274 CB PRO A 18 2.062 16.580 -2.939 1.00 0.00 C ATOM 275 CG PRO A 18 1.335 17.652 -3.682 1.00 0.00 C ATOM 276 CD PRO A 18 0.483 16.966 -4.719 1.00 0.00 C ATOM 0 HA PRO A 18 1.674 14.425 -3.023 1.00 0.00 H new ATOM 0 HB2 PRO A 18 2.272 16.884 -1.913 1.00 0.00 H new ATOM 0 HB3 PRO A 18 3.020 16.356 -3.407 1.00 0.00 H new ATOM 0 HG2 PRO A 18 0.718 18.241 -3.004 1.00 0.00 H new ATOM 0 HG3 PRO A 18 2.037 18.340 -4.153 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -0.468 17.480 -4.858 1.00 0.00 H new ATOM 0 HD3 PRO A 18 0.977 16.943 -5.690 1.00 0.00 H new ATOM 284 N SER A 19 -0.844 16.004 -1.645 1.00 0.00 N ATOM 285 CA SER A 19 -1.707 15.931 -0.415 1.00 0.00 C ATOM 286 C SER A 19 -2.705 14.769 -0.546 1.00 0.00 C ATOM 287 O SER A 19 -2.907 14.020 0.390 1.00 0.00 O ATOM 288 CB SER A 19 -2.450 17.271 -0.325 1.00 0.00 C ATOM 289 OG SER A 19 -2.460 17.712 1.026 1.00 0.00 O ATOM 0 H SER A 19 -1.183 16.623 -2.382 1.00 0.00 H new ATOM 0 HA SER A 19 -1.113 15.755 0.482 1.00 0.00 H new ATOM 0 HB2 SER A 19 -1.964 18.013 -0.958 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.471 17.159 -0.691 1.00 0.00 H new ATOM 0 HG SER A 19 -2.932 18.569 1.087 1.00 0.00 H new ATOM 295 N VAL A 20 -3.327 14.607 -1.698 1.00 0.00 N ATOM 296 CA VAL A 20 -4.311 13.473 -1.861 1.00 0.00 C ATOM 297 C VAL A 20 -3.595 12.130 -1.632 1.00 0.00 C ATOM 298 O VAL A 20 -4.063 11.303 -0.871 1.00 0.00 O ATOM 299 CB VAL A 20 -4.854 13.560 -3.303 1.00 0.00 C ATOM 300 CG1 VAL A 20 -5.811 12.390 -3.580 1.00 0.00 C ATOM 301 CG2 VAL A 20 -5.601 14.888 -3.482 1.00 0.00 C ATOM 0 H VAL A 20 -3.201 15.198 -2.520 1.00 0.00 H new ATOM 0 HA VAL A 20 -5.125 13.543 -1.140 1.00 0.00 H new ATOM 0 HB VAL A 20 -4.021 13.507 -4.004 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -6.188 12.462 -4.600 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -5.279 11.447 -3.455 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -6.646 12.430 -2.881 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -5.987 14.954 -4.499 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -6.430 14.937 -2.776 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -4.918 15.717 -3.298 1.00 0.00 H new ATOM 311 N ARG A 21 -2.463 11.902 -2.273 1.00 0.00 N ATOM 312 CA ARG A 21 -1.737 10.595 -2.059 1.00 0.00 C ATOM 313 C ARG A 21 -1.377 10.451 -0.574 1.00 0.00 C ATOM 314 O ARG A 21 -1.679 9.444 0.041 1.00 0.00 O ATOM 315 CB ARG A 21 -0.458 10.645 -2.911 1.00 0.00 C ATOM 316 CG ARG A 21 -0.829 10.631 -4.395 1.00 0.00 C ATOM 317 CD ARG A 21 0.341 11.175 -5.219 1.00 0.00 C ATOM 318 NE ARG A 21 1.249 10.011 -5.413 1.00 0.00 N ATOM 319 CZ ARG A 21 2.261 9.832 -4.610 1.00 0.00 C ATOM 320 NH1 ARG A 21 3.250 10.683 -4.606 1.00 0.00 N ATOM 321 NH2 ARG A 21 2.285 8.801 -3.810 1.00 0.00 N ATOM 0 H ARG A 21 -2.017 12.550 -2.923 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.356 9.745 -2.346 1.00 0.00 H new ATOM 0 HB2 ARG A 21 0.112 11.544 -2.677 1.00 0.00 H new ATOM 0 HB3 ARG A 21 0.180 9.793 -2.677 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -1.069 9.616 -4.711 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -1.719 11.237 -4.564 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -0.000 11.573 -6.175 1.00 0.00 H new ATOM 0 HD3 ARG A 21 0.847 11.988 -4.698 1.00 0.00 H new ATOM 0 HE ARG A 21 1.080 9.353 -6.174 1.00 0.00 H new ATOM 0 HH11 ARG A 21 3.232 11.489 -5.231 1.00 0.00 H new ATOM 0 HH12 ARG A 21 4.041 10.542 -3.978 1.00 0.00 H new ATOM 0 HH21 ARG A 21 1.512 8.135 -3.813 1.00 0.00 H new ATOM 0 HH22 ARG A 21 3.077 8.661 -3.182 1.00 0.00 H new ATOM 335 N LYS A 22 -0.756 11.455 0.019 1.00 0.00 N ATOM 336 CA LYS A 22 -0.414 11.353 1.482 1.00 0.00 C ATOM 337 C LYS A 22 -1.714 11.197 2.286 1.00 0.00 C ATOM 338 O LYS A 22 -1.780 10.414 3.214 1.00 0.00 O ATOM 339 CB LYS A 22 0.303 12.656 1.871 1.00 0.00 C ATOM 340 CG LYS A 22 1.668 12.712 1.180 1.00 0.00 C ATOM 341 CD LYS A 22 2.363 14.031 1.524 1.00 0.00 C ATOM 342 CE LYS A 22 3.785 14.020 0.962 1.00 0.00 C ATOM 343 NZ LYS A 22 4.270 15.420 1.117 1.00 0.00 N ATOM 0 H LYS A 22 -0.477 12.323 -0.437 1.00 0.00 H new ATOM 0 HA LYS A 22 0.226 10.495 1.688 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -0.300 13.516 1.580 1.00 0.00 H new ATOM 0 HB3 LYS A 22 0.428 12.706 2.953 1.00 0.00 H new ATOM 0 HG2 LYS A 22 2.283 11.871 1.499 1.00 0.00 H new ATOM 0 HG3 LYS A 22 1.544 12.625 0.101 1.00 0.00 H new ATOM 0 HD2 LYS A 22 1.803 14.869 1.108 1.00 0.00 H new ATOM 0 HD3 LYS A 22 2.389 14.170 2.605 1.00 0.00 H new ATOM 0 HE2 LYS A 22 4.419 13.320 1.506 1.00 0.00 H new ATOM 0 HE3 LYS A 22 3.794 13.712 -0.084 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 5.241 15.493 0.753 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 3.651 16.063 0.583 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 4.257 15.683 2.123 1.00 0.00 H new ATOM 357 N THR A 23 -2.769 11.913 1.918 1.00 0.00 N ATOM 358 CA THR A 23 -4.076 11.758 2.661 1.00 0.00 C ATOM 359 C THR A 23 -4.466 10.268 2.664 1.00 0.00 C ATOM 360 O THR A 23 -4.868 9.729 3.678 1.00 0.00 O ATOM 361 CB THR A 23 -5.121 12.589 1.891 1.00 0.00 C ATOM 362 OG1 THR A 23 -4.738 13.958 1.910 1.00 0.00 O ATOM 363 CG2 THR A 23 -6.498 12.441 2.543 1.00 0.00 C ATOM 0 H THR A 23 -2.780 12.585 1.150 1.00 0.00 H new ATOM 0 HA THR A 23 -4.007 12.098 3.694 1.00 0.00 H new ATOM 0 HB THR A 23 -5.173 12.231 0.863 1.00 0.00 H new ATOM 0 HG1 THR A 23 -4.138 14.140 1.157 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.228 13.033 1.990 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.796 11.393 2.530 1.00 0.00 H new ATOM 0 HG23 THR A 23 -6.452 12.792 3.574 1.00 0.00 H new ATOM 371 N HIS A 24 -4.310 9.593 1.540 1.00 0.00 N ATOM 372 CA HIS A 24 -4.635 8.125 1.503 1.00 0.00 C ATOM 373 C HIS A 24 -3.699 7.377 2.470 1.00 0.00 C ATOM 374 O HIS A 24 -4.106 6.434 3.124 1.00 0.00 O ATOM 375 CB HIS A 24 -4.387 7.654 0.055 1.00 0.00 C ATOM 376 CG HIS A 24 -4.647 6.172 -0.042 1.00 0.00 C ATOM 377 ND1 HIS A 24 -5.911 5.646 -0.253 1.00 0.00 N ATOM 378 CD2 HIS A 24 -3.809 5.094 0.086 1.00 0.00 C ATOM 379 CE1 HIS A 24 -5.797 4.304 -0.240 1.00 0.00 C ATOM 380 NE2 HIS A 24 -4.534 3.915 -0.035 1.00 0.00 N ATOM 0 H HIS A 24 -3.977 9.989 0.661 1.00 0.00 H new ATOM 0 HA HIS A 24 -5.665 7.932 1.802 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -5.039 8.194 -0.631 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -3.361 7.874 -0.240 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -6.770 6.177 -0.393 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -2.744 5.153 0.256 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -6.625 3.625 -0.378 1.00 0.00 H new ATOM 388 N CYS A 25 -2.445 7.783 2.563 1.00 0.00 N ATOM 389 CA CYS A 25 -1.496 7.082 3.486 1.00 0.00 C ATOM 390 C CYS A 25 -1.397 7.829 4.827 1.00 0.00 C ATOM 391 O CYS A 25 -0.312 8.098 5.309 1.00 0.00 O ATOM 392 CB CYS A 25 -0.147 7.103 2.764 1.00 0.00 C ATOM 393 SG CYS A 25 0.906 5.779 3.407 1.00 0.00 S ATOM 0 H CYS A 25 -2.046 8.564 2.042 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.824 6.067 3.713 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.295 6.975 1.692 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.338 8.069 2.906 1.00 0.00 H new ATOM 0 HG CYS A 25 2.051 5.797 2.791 1.00 0.00 H new ATOM 399 N SER A 26 -2.516 8.162 5.440 1.00 0.00 N ATOM 400 CA SER A 26 -2.466 8.879 6.748 1.00 0.00 C ATOM 401 C SER A 26 -3.076 7.998 7.847 1.00 0.00 C ATOM 402 O SER A 26 -3.795 8.481 8.702 1.00 0.00 O ATOM 403 CB SER A 26 -3.303 10.142 6.543 1.00 0.00 C ATOM 404 OG SER A 26 -2.501 11.143 5.931 1.00 0.00 O ATOM 0 H SER A 26 -3.453 7.966 5.088 1.00 0.00 H new ATOM 0 HA SER A 26 -1.447 9.117 7.055 1.00 0.00 H new ATOM 0 HB2 SER A 26 -4.169 9.921 5.918 1.00 0.00 H new ATOM 0 HB3 SER A 26 -3.683 10.499 7.500 1.00 0.00 H new ATOM 0 HG SER A 26 -2.287 10.875 5.013 1.00 0.00 H new ATOM 410 N GLY A 27 -2.803 6.708 7.830 1.00 0.00 N ATOM 411 CA GLY A 27 -3.379 5.811 8.873 1.00 0.00 C ATOM 412 C GLY A 27 -2.303 4.841 9.378 1.00 0.00 C ATOM 413 O GLY A 27 -1.424 4.446 8.634 1.00 0.00 O ATOM 0 H GLY A 27 -2.209 6.247 7.140 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -3.765 6.404 9.702 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -4.220 5.253 8.461 1.00 0.00 H new ATOM 417 N ARG A 28 -2.375 4.434 10.629 1.00 0.00 N ATOM 418 CA ARG A 28 -1.353 3.461 11.155 1.00 0.00 C ATOM 419 C ARG A 28 -1.685 2.015 10.717 1.00 0.00 C ATOM 420 O ARG A 28 -0.879 1.122 10.903 1.00 0.00 O ATOM 421 CB ARG A 28 -1.393 3.578 12.688 1.00 0.00 C ATOM 422 CG ARG A 28 -0.322 2.671 13.303 1.00 0.00 C ATOM 423 CD ARG A 28 -0.965 1.367 13.786 1.00 0.00 C ATOM 424 NE ARG A 28 -1.550 1.697 15.115 1.00 0.00 N ATOM 425 CZ ARG A 28 -2.844 1.685 15.281 1.00 0.00 C ATOM 426 NH1 ARG A 28 -3.451 0.575 15.602 1.00 0.00 N ATOM 427 NH2 ARG A 28 -3.532 2.784 15.125 1.00 0.00 N ATOM 0 H ARG A 28 -3.085 4.727 11.300 1.00 0.00 H new ATOM 0 HA ARG A 28 -0.362 3.690 10.762 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -1.224 4.612 12.988 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -2.379 3.296 13.058 1.00 0.00 H new ATOM 0 HG2 ARG A 28 0.452 2.455 12.567 1.00 0.00 H new ATOM 0 HG3 ARG A 28 0.164 3.179 14.136 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.732 1.024 13.091 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -0.227 0.569 13.866 1.00 0.00 H new ATOM 0 HE ARG A 28 -0.938 1.933 15.896 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -2.914 -0.283 15.723 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -4.463 0.566 15.732 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -3.058 3.651 14.873 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -4.544 2.775 15.255 1.00 0.00 H new ATOM 441 N LYS A 29 -2.849 1.765 10.133 1.00 0.00 N ATOM 442 CA LYS A 29 -3.180 0.366 9.696 1.00 0.00 C ATOM 443 C LYS A 29 -2.749 0.114 8.235 1.00 0.00 C ATOM 444 O LYS A 29 -2.588 -1.026 7.841 1.00 0.00 O ATOM 445 CB LYS A 29 -4.702 0.222 9.834 1.00 0.00 C ATOM 446 CG LYS A 29 -5.059 -1.250 10.047 1.00 0.00 C ATOM 447 CD LYS A 29 -6.512 -1.363 10.512 1.00 0.00 C ATOM 448 CE LYS A 29 -6.810 -2.811 10.909 1.00 0.00 C ATOM 449 NZ LYS A 29 -6.571 -2.863 12.378 1.00 0.00 N ATOM 0 H LYS A 29 -3.570 2.462 9.945 1.00 0.00 H new ATOM 0 HA LYS A 29 -2.648 -0.363 10.307 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -5.060 0.819 10.673 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -5.196 0.601 8.940 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -4.919 -1.807 9.120 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -4.394 -1.693 10.788 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -6.687 -0.699 11.359 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -7.186 -1.047 9.715 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -7.837 -3.084 10.666 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -6.161 -3.508 10.378 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -6.755 -3.826 12.726 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -5.584 -2.605 12.578 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -7.208 -2.195 12.857 1.00 0.00 H new ATOM 463 N HIS A 30 -2.570 1.148 7.417 1.00 0.00 N ATOM 464 CA HIS A 30 -2.156 0.910 5.976 1.00 0.00 C ATOM 465 C HIS A 30 -0.967 -0.068 5.898 1.00 0.00 C ATOM 466 O HIS A 30 -0.906 -0.896 5.008 1.00 0.00 O ATOM 467 CB HIS A 30 -1.744 2.274 5.399 1.00 0.00 C ATOM 468 CG HIS A 30 -1.803 2.219 3.895 1.00 0.00 C ATOM 469 ND1 HIS A 30 -0.666 2.111 3.111 1.00 0.00 N ATOM 470 CD2 HIS A 30 -2.860 2.244 3.021 1.00 0.00 C ATOM 471 CE1 HIS A 30 -1.063 2.076 1.824 1.00 0.00 C ATOM 472 NE2 HIS A 30 -2.392 2.154 1.712 1.00 0.00 N ATOM 0 H HIS A 30 -2.690 2.126 7.679 1.00 0.00 H new ATOM 0 HA HIS A 30 -2.980 0.470 5.414 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -2.407 3.054 5.772 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -0.736 2.530 5.725 1.00 0.00 H new ATOM 0 HD1 HIS A 30 0.296 2.066 3.447 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -3.899 2.322 3.305 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -0.388 1.995 0.984 1.00 0.00 H new ATOM 480 N LYS A 31 -0.029 0.008 6.824 1.00 0.00 N ATOM 481 CA LYS A 31 1.134 -0.950 6.777 1.00 0.00 C ATOM 482 C LYS A 31 0.610 -2.380 6.958 1.00 0.00 C ATOM 483 O LYS A 31 0.856 -3.239 6.132 1.00 0.00 O ATOM 484 CB LYS A 31 2.078 -0.575 7.932 1.00 0.00 C ATOM 485 CG LYS A 31 3.454 -1.200 7.691 1.00 0.00 C ATOM 486 CD LYS A 31 4.066 -1.625 9.028 1.00 0.00 C ATOM 487 CE LYS A 31 5.144 -2.683 8.783 1.00 0.00 C ATOM 488 NZ LYS A 31 5.602 -3.088 10.141 1.00 0.00 N ATOM 0 H LYS A 31 -0.017 0.677 7.594 1.00 0.00 H new ATOM 0 HA LYS A 31 1.662 -0.894 5.825 1.00 0.00 H new ATOM 0 HB2 LYS A 31 2.167 0.509 8.005 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.668 -0.926 8.879 1.00 0.00 H new ATOM 0 HG2 LYS A 31 3.362 -2.063 7.031 1.00 0.00 H new ATOM 0 HG3 LYS A 31 4.107 -0.484 7.192 1.00 0.00 H new ATOM 0 HD2 LYS A 31 4.498 -0.761 9.533 1.00 0.00 H new ATOM 0 HD3 LYS A 31 3.292 -2.024 9.684 1.00 0.00 H new ATOM 0 HE2 LYS A 31 4.744 -3.534 8.231 1.00 0.00 H new ATOM 0 HE3 LYS A 31 5.967 -2.279 8.193 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 6.343 -3.813 10.056 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 5.984 -2.259 10.640 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 4.799 -3.475 10.677 1.00 0.00 H new ATOM 502 N GLU A 32 -0.133 -2.640 8.017 1.00 0.00 N ATOM 503 CA GLU A 32 -0.691 -4.029 8.209 1.00 0.00 C ATOM 504 C GLU A 32 -1.595 -4.375 7.014 1.00 0.00 C ATOM 505 O GLU A 32 -1.584 -5.490 6.527 1.00 0.00 O ATOM 506 CB GLU A 32 -1.511 -4.007 9.509 1.00 0.00 C ATOM 507 CG GLU A 32 -2.050 -5.409 9.796 1.00 0.00 C ATOM 508 CD GLU A 32 -2.643 -5.450 11.207 1.00 0.00 C ATOM 509 OE1 GLU A 32 -1.872 -5.493 12.151 1.00 0.00 O ATOM 510 OE2 GLU A 32 -3.858 -5.437 11.317 1.00 0.00 O ATOM 0 H GLU A 32 -0.374 -1.966 8.744 1.00 0.00 H new ATOM 0 HA GLU A 32 0.100 -4.776 8.271 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -0.889 -3.668 10.338 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -2.336 -3.300 9.419 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -2.811 -5.675 9.062 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -1.250 -6.143 9.705 1.00 0.00 H new ATOM 517 N ASN A 33 -2.371 -3.421 6.524 1.00 0.00 N ATOM 518 CA ASN A 33 -3.262 -3.708 5.341 1.00 0.00 C ATOM 519 C ASN A 33 -2.424 -4.239 4.164 1.00 0.00 C ATOM 520 O ASN A 33 -2.859 -5.116 3.441 1.00 0.00 O ATOM 521 CB ASN A 33 -3.926 -2.374 4.955 1.00 0.00 C ATOM 522 CG ASN A 33 -5.119 -2.109 5.882 1.00 0.00 C ATOM 523 OD1 ASN A 33 -5.122 -2.542 7.018 1.00 0.00 O ATOM 524 ND2 ASN A 33 -6.142 -1.414 5.449 1.00 0.00 N ATOM 0 H ASN A 33 -2.425 -2.470 6.888 1.00 0.00 H new ATOM 0 HA ASN A 33 -4.009 -4.463 5.586 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -3.204 -1.561 5.032 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -4.259 -2.408 3.918 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -6.936 -1.238 6.064 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -6.144 -1.049 4.497 1.00 0.00 H new ATOM 531 N VAL A 34 -1.220 -3.725 3.964 1.00 0.00 N ATOM 532 CA VAL A 34 -0.371 -4.234 2.822 1.00 0.00 C ATOM 533 C VAL A 34 -0.184 -5.761 2.941 1.00 0.00 C ATOM 534 O VAL A 34 -0.144 -6.455 1.942 1.00 0.00 O ATOM 535 CB VAL A 34 0.982 -3.494 2.916 1.00 0.00 C ATOM 536 CG1 VAL A 34 1.994 -4.088 1.923 1.00 0.00 C ATOM 537 CG2 VAL A 34 0.758 -2.015 2.586 1.00 0.00 C ATOM 0 H VAL A 34 -0.796 -2.990 4.530 1.00 0.00 H new ATOM 0 HA VAL A 34 -0.841 -4.046 1.857 1.00 0.00 H new ATOM 0 HB VAL A 34 1.380 -3.604 3.925 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.940 -3.553 2.004 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.152 -5.142 2.151 1.00 0.00 H new ATOM 0 HG13 VAL A 34 1.608 -3.990 0.908 1.00 0.00 H new ATOM 0 HG21 VAL A 34 1.706 -1.481 2.649 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.356 -1.924 1.577 1.00 0.00 H new ATOM 0 HG23 VAL A 34 0.052 -1.586 3.297 1.00 0.00 H new ATOM 547 N LYS A 35 -0.078 -6.298 4.147 1.00 0.00 N ATOM 548 CA LYS A 35 0.096 -7.794 4.290 1.00 0.00 C ATOM 549 C LYS A 35 -1.003 -8.530 3.506 1.00 0.00 C ATOM 550 O LYS A 35 -0.743 -9.528 2.862 1.00 0.00 O ATOM 551 CB LYS A 35 -0.022 -8.115 5.789 1.00 0.00 C ATOM 552 CG LYS A 35 0.363 -9.575 6.030 1.00 0.00 C ATOM 553 CD LYS A 35 1.875 -9.679 6.233 1.00 0.00 C ATOM 554 CE LYS A 35 2.194 -10.914 7.077 1.00 0.00 C ATOM 555 NZ LYS A 35 2.172 -10.433 8.486 1.00 0.00 N ATOM 0 H LYS A 35 -0.104 -5.776 5.023 1.00 0.00 H new ATOM 0 HA LYS A 35 1.060 -8.115 3.896 1.00 0.00 H new ATOM 0 HB2 LYS A 35 0.628 -7.457 6.365 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -1.041 -7.935 6.131 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.159 -9.960 6.906 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.057 -10.187 5.182 1.00 0.00 H new ATOM 0 HD2 LYS A 35 2.378 -9.745 5.268 1.00 0.00 H new ATOM 0 HD3 LYS A 35 2.249 -8.782 6.727 1.00 0.00 H new ATOM 0 HE2 LYS A 35 1.458 -11.702 6.917 1.00 0.00 H new ATOM 0 HE3 LYS A 35 3.168 -11.329 6.817 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 2.382 -11.225 9.126 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 2.887 -9.688 8.610 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 1.231 -10.049 8.707 1.00 0.00 H new ATOM 569 N ASP A 36 -2.225 -8.036 3.540 1.00 0.00 N ATOM 570 CA ASP A 36 -3.325 -8.717 2.766 1.00 0.00 C ATOM 571 C ASP A 36 -2.959 -8.796 1.270 1.00 0.00 C ATOM 572 O ASP A 36 -3.378 -9.711 0.584 1.00 0.00 O ATOM 573 CB ASP A 36 -4.591 -7.864 2.952 1.00 0.00 C ATOM 574 CG ASP A 36 -5.776 -8.554 2.272 1.00 0.00 C ATOM 575 OD1 ASP A 36 -6.341 -7.964 1.367 1.00 0.00 O ATOM 576 OD2 ASP A 36 -6.098 -9.663 2.669 1.00 0.00 O ATOM 0 H ASP A 36 -2.506 -7.205 4.061 1.00 0.00 H new ATOM 0 HA ASP A 36 -3.478 -9.735 3.124 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -4.797 -7.726 4.013 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -4.440 -6.872 2.525 1.00 0.00 H new ATOM 581 N TYR A 37 -2.185 -7.855 0.750 1.00 0.00 N ATOM 582 CA TYR A 37 -1.822 -7.922 -0.711 1.00 0.00 C ATOM 583 C TYR A 37 -0.861 -9.095 -0.963 1.00 0.00 C ATOM 584 O TYR A 37 -1.112 -9.928 -1.814 1.00 0.00 O ATOM 585 CB TYR A 37 -1.138 -6.591 -1.061 1.00 0.00 C ATOM 586 CG TYR A 37 -0.855 -6.545 -2.544 1.00 0.00 C ATOM 587 CD1 TYR A 37 -1.787 -5.971 -3.416 1.00 0.00 C ATOM 588 CD2 TYR A 37 0.339 -7.077 -3.046 1.00 0.00 C ATOM 589 CE1 TYR A 37 -1.525 -5.928 -4.791 1.00 0.00 C ATOM 590 CE2 TYR A 37 0.601 -7.034 -4.420 1.00 0.00 C ATOM 591 CZ TYR A 37 -0.331 -6.460 -5.293 1.00 0.00 C ATOM 592 OH TYR A 37 -0.072 -6.418 -6.648 1.00 0.00 O ATOM 0 H TYR A 37 -1.799 -7.063 1.263 1.00 0.00 H new ATOM 0 HA TYR A 37 -2.707 -8.079 -1.328 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -1.777 -5.755 -0.776 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -0.209 -6.488 -0.499 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -2.708 -5.561 -3.029 1.00 0.00 H new ATOM 0 HD2 TYR A 37 1.058 -7.521 -2.373 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -2.244 -5.485 -5.464 1.00 0.00 H new ATOM 0 HE2 TYR A 37 1.522 -7.444 -4.807 1.00 0.00 H new ATOM 0 HH TYR A 37 0.800 -6.829 -6.827 1.00 0.00 H new ATOM 602 N TYR A 38 0.236 -9.175 -0.232 1.00 0.00 N ATOM 603 CA TYR A 38 1.193 -10.311 -0.450 1.00 0.00 C ATOM 604 C TYR A 38 1.000 -11.416 0.611 1.00 0.00 C ATOM 605 O TYR A 38 1.946 -12.068 1.007 1.00 0.00 O ATOM 606 CB TYR A 38 2.617 -9.701 -0.413 1.00 0.00 C ATOM 607 CG TYR A 38 3.025 -9.269 0.987 1.00 0.00 C ATOM 608 CD1 TYR A 38 2.754 -7.968 1.429 1.00 0.00 C ATOM 609 CD2 TYR A 38 3.697 -10.165 1.831 1.00 0.00 C ATOM 610 CE1 TYR A 38 3.148 -7.565 2.710 1.00 0.00 C ATOM 611 CE2 TYR A 38 4.088 -9.761 3.113 1.00 0.00 C ATOM 612 CZ TYR A 38 3.813 -8.461 3.553 1.00 0.00 C ATOM 613 OH TYR A 38 4.201 -8.063 4.816 1.00 0.00 O ATOM 0 H TYR A 38 0.504 -8.511 0.495 1.00 0.00 H new ATOM 0 HA TYR A 38 1.018 -10.798 -1.409 1.00 0.00 H new ATOM 0 HB2 TYR A 38 3.333 -10.433 -0.788 1.00 0.00 H new ATOM 0 HB3 TYR A 38 2.659 -8.842 -1.082 1.00 0.00 H new ATOM 0 HD1 TYR A 38 2.240 -7.274 0.780 1.00 0.00 H new ATOM 0 HD2 TYR A 38 3.913 -11.167 1.492 1.00 0.00 H new ATOM 0 HE1 TYR A 38 2.938 -6.561 3.048 1.00 0.00 H new ATOM 0 HE2 TYR A 38 4.602 -10.453 3.763 1.00 0.00 H new ATOM 0 HH TYR A 38 4.649 -8.807 5.270 1.00 0.00 H new ATOM 623 N GLN A 39 -0.221 -11.657 1.057 1.00 0.00 N ATOM 624 CA GLN A 39 -0.441 -12.745 2.075 1.00 0.00 C ATOM 625 C GLN A 39 -0.572 -14.109 1.378 1.00 0.00 C ATOM 626 O GLN A 39 -0.115 -15.113 1.892 1.00 0.00 O ATOM 627 CB GLN A 39 -1.743 -12.394 2.816 1.00 0.00 C ATOM 628 CG GLN A 39 -1.549 -12.598 4.321 1.00 0.00 C ATOM 629 CD GLN A 39 -2.882 -13.009 4.957 1.00 0.00 C ATOM 630 OE1 GLN A 39 -3.614 -12.171 5.447 1.00 0.00 O ATOM 631 NE2 GLN A 39 -3.237 -14.271 4.976 1.00 0.00 N ATOM 0 H GLN A 39 -1.060 -11.156 0.765 1.00 0.00 H new ATOM 0 HA GLN A 39 0.398 -12.813 2.767 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -2.022 -11.360 2.612 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -2.559 -13.021 2.456 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -0.796 -13.365 4.501 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -1.183 -11.679 4.779 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -2.627 -14.979 4.566 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -4.123 -14.545 5.400 1.00 0.00 H new ATOM 640 N LYS A 40 -1.180 -14.160 0.210 1.00 0.00 N ATOM 641 CA LYS A 40 -1.319 -15.472 -0.507 1.00 0.00 C ATOM 642 C LYS A 40 -0.341 -15.567 -1.695 1.00 0.00 C ATOM 643 O LYS A 40 -0.573 -16.324 -2.621 1.00 0.00 O ATOM 644 CB LYS A 40 -2.755 -15.496 -1.020 1.00 0.00 C ATOM 645 CG LYS A 40 -3.696 -15.939 0.102 1.00 0.00 C ATOM 646 CD LYS A 40 -3.632 -17.460 0.253 1.00 0.00 C ATOM 647 CE LYS A 40 -4.103 -17.856 1.653 1.00 0.00 C ATOM 648 NZ LYS A 40 -4.211 -19.341 1.616 1.00 0.00 N ATOM 0 H LYS A 40 -1.582 -13.356 -0.273 1.00 0.00 H new ATOM 0 HA LYS A 40 -1.093 -16.309 0.154 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -3.040 -14.507 -1.378 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -2.837 -16.177 -1.867 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -3.414 -15.458 1.039 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -4.717 -15.628 -0.121 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -4.258 -17.937 -0.501 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -2.613 -17.809 0.089 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -3.395 -17.530 2.415 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -5.062 -17.396 1.892 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -4.530 -19.689 2.543 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -4.897 -19.621 0.886 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -3.282 -19.751 1.393 1.00 0.00 H new ATOM 662 N TRP A 41 0.746 -14.820 -1.688 1.00 0.00 N ATOM 663 CA TRP A 41 1.714 -14.897 -2.832 1.00 0.00 C ATOM 664 C TRP A 41 2.906 -15.794 -2.458 1.00 0.00 C ATOM 665 O TRP A 41 3.319 -16.633 -3.239 1.00 0.00 O ATOM 666 CB TRP A 41 2.179 -13.454 -3.085 1.00 0.00 C ATOM 667 CG TRP A 41 2.984 -13.368 -4.353 1.00 0.00 C ATOM 668 CD1 TRP A 41 2.832 -14.162 -5.443 1.00 0.00 C ATOM 669 CD2 TRP A 41 4.058 -12.437 -4.679 1.00 0.00 C ATOM 670 NE1 TRP A 41 3.746 -13.780 -6.408 1.00 0.00 N ATOM 671 CE2 TRP A 41 4.523 -12.720 -5.985 1.00 0.00 C ATOM 672 CE3 TRP A 41 4.667 -11.385 -3.972 1.00 0.00 C ATOM 673 CZ2 TRP A 41 5.555 -11.986 -6.570 1.00 0.00 C ATOM 674 CZ3 TRP A 41 5.707 -10.643 -4.557 1.00 0.00 C ATOM 675 CH2 TRP A 41 6.150 -10.944 -5.853 1.00 0.00 C ATOM 0 H TRP A 41 1.000 -14.168 -0.946 1.00 0.00 H new ATOM 0 HA TRP A 41 1.256 -15.328 -3.722 1.00 0.00 H new ATOM 0 HB2 TRP A 41 1.314 -12.795 -3.153 1.00 0.00 H new ATOM 0 HB3 TRP A 41 2.779 -13.107 -2.244 1.00 0.00 H new ATOM 0 HD1 TRP A 41 2.114 -14.962 -5.541 1.00 0.00 H new ATOM 0 HE1 TRP A 41 3.835 -14.227 -7.321 1.00 0.00 H new ATOM 0 HE3 TRP A 41 4.333 -11.146 -2.973 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 5.892 -12.221 -7.569 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 6.168 -9.837 -4.006 1.00 0.00 H new ATOM 0 HH2 TRP A 41 6.951 -10.371 -6.297 1.00 0.00 H new ATOM 686 N MET A 42 3.463 -15.632 -1.275 1.00 0.00 N ATOM 687 CA MET A 42 4.621 -16.486 -0.869 1.00 0.00 C ATOM 688 C MET A 42 4.310 -17.203 0.456 1.00 0.00 C ATOM 689 O MET A 42 5.153 -17.298 1.323 1.00 0.00 O ATOM 690 CB MET A 42 5.794 -15.512 -0.697 1.00 0.00 C ATOM 691 CG MET A 42 6.757 -15.645 -1.888 1.00 0.00 C ATOM 692 SD MET A 42 7.262 -14.003 -2.465 1.00 0.00 S ATOM 693 CE MET A 42 6.479 -14.088 -4.093 1.00 0.00 C ATOM 0 H MET A 42 3.164 -14.948 -0.580 1.00 0.00 H new ATOM 0 HA MET A 42 4.843 -17.260 -1.603 1.00 0.00 H new ATOM 0 HB2 MET A 42 5.423 -14.489 -0.629 1.00 0.00 H new ATOM 0 HB3 MET A 42 6.320 -15.722 0.234 1.00 0.00 H new ATOM 0 HG2 MET A 42 7.634 -16.222 -1.594 1.00 0.00 H new ATOM 0 HG3 MET A 42 6.273 -16.191 -2.698 1.00 0.00 H new ATOM 0 HE1 MET A 42 6.620 -13.141 -4.614 1.00 0.00 H new ATOM 0 HE2 MET A 42 6.932 -14.892 -4.673 1.00 0.00 H new ATOM 0 HE3 MET A 42 5.413 -14.282 -3.974 1.00 0.00 H new ATOM 703 N GLU A 43 3.101 -17.716 0.614 1.00 0.00 N ATOM 704 CA GLU A 43 2.718 -18.434 1.879 1.00 0.00 C ATOM 705 C GLU A 43 2.793 -17.487 3.094 1.00 0.00 C ATOM 706 O GLU A 43 1.772 -17.047 3.589 1.00 0.00 O ATOM 707 CB GLU A 43 3.700 -19.613 2.027 1.00 0.00 C ATOM 708 CG GLU A 43 2.955 -20.939 1.849 1.00 0.00 C ATOM 709 CD GLU A 43 3.821 -22.085 2.374 1.00 0.00 C ATOM 710 OE1 GLU A 43 3.282 -22.949 3.047 1.00 0.00 O ATOM 711 OE2 GLU A 43 5.009 -22.080 2.097 1.00 0.00 O ATOM 0 H GLU A 43 2.361 -17.665 -0.086 1.00 0.00 H new ATOM 0 HA GLU A 43 1.689 -18.791 1.832 1.00 0.00 H new ATOM 0 HB2 GLU A 43 4.495 -19.530 1.286 1.00 0.00 H new ATOM 0 HB3 GLU A 43 4.174 -19.581 3.008 1.00 0.00 H new ATOM 0 HG2 GLU A 43 2.007 -20.910 2.386 1.00 0.00 H new ATOM 0 HG3 GLU A 43 2.721 -21.099 0.796 1.00 0.00 H new ATOM 718 N GLU A 44 3.976 -17.165 3.586 1.00 0.00 N ATOM 719 CA GLU A 44 4.067 -16.246 4.769 1.00 0.00 C ATOM 720 C GLU A 44 5.519 -15.788 5.006 1.00 0.00 C ATOM 721 O GLU A 44 5.989 -15.774 6.128 1.00 0.00 O ATOM 722 CB GLU A 44 3.574 -17.079 5.953 1.00 0.00 C ATOM 723 CG GLU A 44 3.001 -16.151 7.028 1.00 0.00 C ATOM 724 CD GLU A 44 1.885 -16.874 7.785 1.00 0.00 C ATOM 725 OE1 GLU A 44 2.063 -18.042 8.090 1.00 0.00 O ATOM 726 OE2 GLU A 44 0.872 -16.248 8.045 1.00 0.00 O ATOM 0 H GLU A 44 4.869 -17.496 3.222 1.00 0.00 H new ATOM 0 HA GLU A 44 3.478 -15.341 4.622 1.00 0.00 H new ATOM 0 HB2 GLU A 44 2.811 -17.784 5.622 1.00 0.00 H new ATOM 0 HB3 GLU A 44 4.395 -17.666 6.365 1.00 0.00 H new ATOM 0 HG2 GLU A 44 3.788 -15.849 7.720 1.00 0.00 H new ATOM 0 HG3 GLU A 44 2.614 -15.241 6.569 1.00 0.00 H new ATOM 733 N GLN A 45 6.232 -15.414 3.962 1.00 0.00 N ATOM 734 CA GLN A 45 7.646 -14.961 4.147 1.00 0.00 C ATOM 735 C GLN A 45 8.004 -13.883 3.109 1.00 0.00 C ATOM 736 O GLN A 45 8.706 -14.150 2.151 1.00 0.00 O ATOM 737 CB GLN A 45 8.494 -16.216 3.936 1.00 0.00 C ATOM 738 CG GLN A 45 9.954 -15.909 4.280 1.00 0.00 C ATOM 739 CD GLN A 45 10.750 -17.218 4.348 1.00 0.00 C ATOM 740 OE1 GLN A 45 10.520 -18.118 3.566 1.00 0.00 O ATOM 741 NE2 GLN A 45 11.685 -17.368 5.254 1.00 0.00 N ATOM 0 H GLN A 45 5.895 -15.404 2.999 1.00 0.00 H new ATOM 0 HA GLN A 45 7.812 -14.518 5.129 1.00 0.00 H new ATOM 0 HB2 GLN A 45 8.124 -17.027 4.563 1.00 0.00 H new ATOM 0 HB3 GLN A 45 8.416 -16.551 2.902 1.00 0.00 H new ATOM 0 HG2 GLN A 45 10.385 -15.248 3.528 1.00 0.00 H new ATOM 0 HG3 GLN A 45 10.012 -15.386 5.235 1.00 0.00 H new ATOM 0 HE21 GLN A 45 11.882 -16.615 5.913 1.00 0.00 H new ATOM 0 HE22 GLN A 45 12.216 -18.238 5.300 1.00 0.00 H new ATOM 750 N ALA A 46 7.528 -12.668 3.290 1.00 0.00 N ATOM 751 CA ALA A 46 7.850 -11.586 2.305 1.00 0.00 C ATOM 752 C ALA A 46 7.735 -10.199 2.962 1.00 0.00 C ATOM 753 O ALA A 46 6.790 -9.471 2.717 1.00 0.00 O ATOM 754 CB ALA A 46 6.810 -11.744 1.195 1.00 0.00 C ATOM 0 H ALA A 46 6.936 -12.384 4.071 1.00 0.00 H new ATOM 0 HA ALA A 46 8.870 -11.666 1.928 1.00 0.00 H new ATOM 0 HB1 ALA A 46 6.976 -10.986 0.430 1.00 0.00 H new ATOM 0 HB2 ALA A 46 6.901 -12.735 0.750 1.00 0.00 H new ATOM 0 HB3 ALA A 46 5.811 -11.624 1.613 1.00 0.00 H new ATOM 760 N GLN A 47 8.688 -9.824 3.791 1.00 0.00 N ATOM 761 CA GLN A 47 8.622 -8.484 4.446 1.00 0.00 C ATOM 762 C GLN A 47 9.833 -7.624 4.039 1.00 0.00 C ATOM 763 O GLN A 47 10.351 -6.866 4.836 1.00 0.00 O ATOM 764 CB GLN A 47 8.646 -8.772 5.949 1.00 0.00 C ATOM 765 CG GLN A 47 7.633 -7.871 6.660 1.00 0.00 C ATOM 766 CD GLN A 47 7.105 -8.583 7.912 1.00 0.00 C ATOM 767 OE1 GLN A 47 7.860 -8.872 8.819 1.00 0.00 O ATOM 768 NE2 GLN A 47 5.832 -8.883 8.007 1.00 0.00 N ATOM 0 H GLN A 47 9.501 -10.388 4.037 1.00 0.00 H new ATOM 0 HA GLN A 47 7.731 -7.929 4.152 1.00 0.00 H new ATOM 0 HB2 GLN A 47 8.408 -9.820 6.133 1.00 0.00 H new ATOM 0 HB3 GLN A 47 9.646 -8.598 6.347 1.00 0.00 H new ATOM 0 HG2 GLN A 47 8.102 -6.926 6.936 1.00 0.00 H new ATOM 0 HG3 GLN A 47 6.808 -7.633 5.989 1.00 0.00 H new ATOM 0 HE21 GLN A 47 5.193 -8.643 7.249 1.00 0.00 H new ATOM 0 HE22 GLN A 47 5.480 -9.356 8.839 1.00 0.00 H new ATOM 777 N SER A 48 10.284 -7.729 2.804 1.00 0.00 N ATOM 778 CA SER A 48 11.451 -6.906 2.357 1.00 0.00 C ATOM 779 C SER A 48 10.994 -5.890 1.299 1.00 0.00 C ATOM 780 O SER A 48 11.199 -4.700 1.454 1.00 0.00 O ATOM 781 CB SER A 48 12.442 -7.904 1.757 1.00 0.00 C ATOM 782 OG SER A 48 13.283 -8.408 2.785 1.00 0.00 O ATOM 0 H SER A 48 9.893 -8.347 2.093 1.00 0.00 H new ATOM 0 HA SER A 48 11.899 -6.341 3.174 1.00 0.00 H new ATOM 0 HB2 SER A 48 11.906 -8.722 1.277 1.00 0.00 H new ATOM 0 HB3 SER A 48 13.041 -7.420 0.986 1.00 0.00 H new ATOM 0 HG SER A 48 13.918 -9.049 2.403 1.00 0.00 H new ATOM 788 N LEU A 49 10.367 -6.344 0.230 1.00 0.00 N ATOM 789 CA LEU A 49 9.892 -5.374 -0.823 1.00 0.00 C ATOM 790 C LEU A 49 8.870 -4.369 -0.242 1.00 0.00 C ATOM 791 O LEU A 49 8.682 -3.303 -0.797 1.00 0.00 O ATOM 792 CB LEU A 49 9.249 -6.212 -1.949 1.00 0.00 C ATOM 793 CG LEU A 49 8.024 -6.978 -1.416 1.00 0.00 C ATOM 794 CD1 LEU A 49 6.826 -6.746 -2.342 1.00 0.00 C ATOM 795 CD2 LEU A 49 8.333 -8.481 -1.360 1.00 0.00 C ATOM 0 H LEU A 49 10.166 -7.326 0.042 1.00 0.00 H new ATOM 0 HA LEU A 49 10.728 -4.786 -1.201 1.00 0.00 H new ATOM 0 HB2 LEU A 49 8.949 -5.561 -2.770 1.00 0.00 H new ATOM 0 HB3 LEU A 49 9.979 -6.915 -2.350 1.00 0.00 H new ATOM 0 HG LEU A 49 7.789 -6.617 -0.415 1.00 0.00 H new ATOM 0 HD11 LEU A 49 5.961 -7.290 -1.961 1.00 0.00 H new ATOM 0 HD12 LEU A 49 6.597 -5.681 -2.381 1.00 0.00 H new ATOM 0 HD13 LEU A 49 7.066 -7.102 -3.344 1.00 0.00 H new ATOM 0 HD21 LEU A 49 7.463 -9.018 -0.982 1.00 0.00 H new ATOM 0 HD22 LEU A 49 8.575 -8.840 -2.360 1.00 0.00 H new ATOM 0 HD23 LEU A 49 9.181 -8.654 -0.698 1.00 0.00 H new ATOM 807 N ILE A 50 8.211 -4.681 0.864 1.00 0.00 N ATOM 808 CA ILE A 50 7.220 -3.701 1.440 1.00 0.00 C ATOM 809 C ILE A 50 7.970 -2.478 1.990 1.00 0.00 C ATOM 810 O ILE A 50 7.536 -1.355 1.813 1.00 0.00 O ATOM 811 CB ILE A 50 6.475 -4.437 2.574 1.00 0.00 C ATOM 812 CG1 ILE A 50 5.720 -5.651 2.001 1.00 0.00 C ATOM 813 CG2 ILE A 50 5.480 -3.487 3.260 1.00 0.00 C ATOM 814 CD1 ILE A 50 4.697 -5.197 0.953 1.00 0.00 C ATOM 0 H ILE A 50 8.315 -5.554 1.381 1.00 0.00 H new ATOM 0 HA ILE A 50 6.516 -3.350 0.685 1.00 0.00 H new ATOM 0 HB ILE A 50 7.204 -4.778 3.309 1.00 0.00 H new ATOM 0 HG12 ILE A 50 6.427 -6.348 1.551 1.00 0.00 H new ATOM 0 HG13 ILE A 50 5.214 -6.185 2.805 1.00 0.00 H new ATOM 0 HG21 ILE A 50 4.961 -4.018 4.058 1.00 0.00 H new ATOM 0 HG22 ILE A 50 6.019 -2.638 3.680 1.00 0.00 H new ATOM 0 HG23 ILE A 50 4.754 -3.131 2.529 1.00 0.00 H new ATOM 0 HD11 ILE A 50 4.171 -6.066 0.557 1.00 0.00 H new ATOM 0 HD12 ILE A 50 3.980 -4.518 1.415 1.00 0.00 H new ATOM 0 HD13 ILE A 50 5.212 -4.683 0.141 1.00 0.00 H new ATOM 826 N ASP A 51 9.095 -2.679 2.647 1.00 0.00 N ATOM 827 CA ASP A 51 9.858 -1.502 3.192 1.00 0.00 C ATOM 828 C ASP A 51 10.748 -0.905 2.091 1.00 0.00 C ATOM 829 O ASP A 51 10.847 0.300 1.959 1.00 0.00 O ATOM 830 CB ASP A 51 10.719 -2.036 4.347 1.00 0.00 C ATOM 831 CG ASP A 51 9.900 -2.033 5.639 1.00 0.00 C ATOM 832 OD1 ASP A 51 8.776 -2.507 5.605 1.00 0.00 O ATOM 833 OD2 ASP A 51 10.411 -1.558 6.640 1.00 0.00 O ATOM 0 H ASP A 51 9.512 -3.592 2.827 1.00 0.00 H new ATOM 0 HA ASP A 51 9.187 -0.716 3.539 1.00 0.00 H new ATOM 0 HB2 ASP A 51 11.060 -3.047 4.123 1.00 0.00 H new ATOM 0 HB3 ASP A 51 11.609 -1.418 4.467 1.00 0.00 H new ATOM 838 N LYS A 52 11.391 -1.736 1.295 1.00 0.00 N ATOM 839 CA LYS A 52 12.269 -1.186 0.197 1.00 0.00 C ATOM 840 C LYS A 52 11.436 -0.340 -0.786 1.00 0.00 C ATOM 841 O LYS A 52 11.935 0.619 -1.346 1.00 0.00 O ATOM 842 CB LYS A 52 12.876 -2.396 -0.532 1.00 0.00 C ATOM 843 CG LYS A 52 14.018 -2.978 0.306 1.00 0.00 C ATOM 844 CD LYS A 52 15.122 -3.493 -0.620 1.00 0.00 C ATOM 845 CE LYS A 52 16.461 -3.472 0.122 1.00 0.00 C ATOM 846 NZ LYS A 52 17.101 -2.188 -0.279 1.00 0.00 N ATOM 0 H LYS A 52 11.349 -2.753 1.354 1.00 0.00 H new ATOM 0 HA LYS A 52 13.046 -0.542 0.608 1.00 0.00 H new ATOM 0 HB2 LYS A 52 12.111 -3.154 -0.700 1.00 0.00 H new ATOM 0 HB3 LYS A 52 13.247 -2.095 -1.512 1.00 0.00 H new ATOM 0 HG2 LYS A 52 14.417 -2.216 0.975 1.00 0.00 H new ATOM 0 HG3 LYS A 52 13.647 -3.789 0.932 1.00 0.00 H new ATOM 0 HD2 LYS A 52 14.892 -4.506 -0.949 1.00 0.00 H new ATOM 0 HD3 LYS A 52 15.180 -2.873 -1.515 1.00 0.00 H new ATOM 0 HE2 LYS A 52 16.316 -3.521 1.201 1.00 0.00 H new ATOM 0 HE3 LYS A 52 17.080 -4.325 -0.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 18.025 -2.100 0.189 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 17.233 -2.173 -1.311 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 16.492 -1.394 0.004 1.00 0.00 H new ATOM 860 N THR A 53 10.176 -0.678 -1.007 1.00 0.00 N ATOM 861 CA THR A 53 9.346 0.134 -1.963 1.00 0.00 C ATOM 862 C THR A 53 8.666 1.298 -1.224 1.00 0.00 C ATOM 863 O THR A 53 8.586 2.396 -1.744 1.00 0.00 O ATOM 864 CB THR A 53 8.291 -0.824 -2.539 1.00 0.00 C ATOM 865 OG1 THR A 53 8.942 -1.928 -3.153 1.00 0.00 O ATOM 866 CG2 THR A 53 7.439 -0.091 -3.577 1.00 0.00 C ATOM 0 H THR A 53 9.697 -1.467 -0.573 1.00 0.00 H new ATOM 0 HA THR A 53 9.960 0.566 -2.753 1.00 0.00 H new ATOM 0 HB THR A 53 7.648 -1.180 -1.734 1.00 0.00 H new ATOM 0 HG1 THR A 53 9.016 -2.663 -2.509 1.00 0.00 H new ATOM 0 HG21 THR A 53 6.693 -0.774 -3.983 1.00 0.00 H new ATOM 0 HG22 THR A 53 6.939 0.755 -3.105 1.00 0.00 H new ATOM 0 HG23 THR A 53 8.078 0.269 -4.383 1.00 0.00 H new