USER MOD reduce.3.24.130724 H: found=0, std=0, add=410, rem=0, adj=18 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 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 26 SER OG : rot 71:sc= 0.29 USER MOD Set 2.1: A 6 CYS SG : rot -134:sc= 0.257 USER MOD Set 2.2: A 9 CYS SG : rot 149:sc= 0.588 USER MOD Set 2.3: A 24 HIS : no HE2:sc= -1.23 K(o=-0.31,f=-2.5!) USER MOD Set 2.4: A 25 CYS SG : rot 58:sc= 0.0302 USER MOD Set 2.5: A 30 HIS : no HD1:sc= 0.0457 K(o=-0.31,f=-0.85) 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= -0.0991 USER MOD Single : A 12 TYR OH : rot 168:sc= -1.37! USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= -2.47! K(o=-2.5!,f=-1.8) USER MOD Single : A 17 SER OG : rot 180:sc= -1.43! USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 98:sc= 0.895 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= -0.0959 K(o=-0.096,f=-2.2!) 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 0:sc= -1.58 USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=-0.025) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 MET CE :methyl -146:sc= -7.13! (180deg=-10.2!) USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 48 SER OG : rot 180:sc= -0.191 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot 96:sc= 0.545 USER MOD ----------------------------------------------------------------- ATOM 34 N LYS A 3 -6.038 10.717 -11.766 1.00 0.00 N ATOM 35 CA LYS A 3 -6.429 9.880 -10.592 1.00 0.00 C ATOM 36 C LYS A 3 -5.266 8.957 -10.191 1.00 0.00 C ATOM 37 O LYS A 3 -4.391 8.677 -10.990 1.00 0.00 O ATOM 38 CB LYS A 3 -7.631 9.064 -11.072 1.00 0.00 C ATOM 39 CG LYS A 3 -8.823 9.998 -11.293 1.00 0.00 C ATOM 40 CD LYS A 3 -9.823 9.339 -12.243 1.00 0.00 C ATOM 41 CE LYS A 3 -10.860 10.373 -12.690 1.00 0.00 C ATOM 42 NZ LYS A 3 -11.899 10.360 -11.623 1.00 0.00 N ATOM 0 HA LYS A 3 -6.672 10.479 -9.715 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -7.385 8.544 -11.998 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -7.884 8.301 -10.336 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -9.304 10.221 -10.341 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -8.482 10.946 -11.708 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -9.303 8.931 -13.110 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -10.317 8.504 -11.746 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -10.413 11.362 -12.794 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -11.286 10.112 -13.659 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -12.646 11.044 -11.858 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -12.312 9.408 -11.552 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -11.466 10.619 -10.714 1.00 0.00 H new ATOM 56 N PHE A 4 -5.240 8.485 -8.959 1.00 0.00 N ATOM 57 CA PHE A 4 -4.123 7.590 -8.522 1.00 0.00 C ATOM 58 C PHE A 4 -4.654 6.170 -8.242 1.00 0.00 C ATOM 59 O PHE A 4 -5.841 5.972 -8.065 1.00 0.00 O ATOM 60 CB PHE A 4 -3.576 8.235 -7.242 1.00 0.00 C ATOM 61 CG PHE A 4 -2.455 7.393 -6.677 1.00 0.00 C ATOM 62 CD1 PHE A 4 -1.238 7.293 -7.361 1.00 0.00 C ATOM 63 CD2 PHE A 4 -2.637 6.708 -5.470 1.00 0.00 C ATOM 64 CE1 PHE A 4 -0.202 6.508 -6.839 1.00 0.00 C ATOM 65 CE2 PHE A 4 -1.602 5.925 -4.946 1.00 0.00 C ATOM 66 CZ PHE A 4 -0.385 5.824 -5.630 1.00 0.00 C ATOM 0 H PHE A 4 -5.942 8.683 -8.246 1.00 0.00 H new ATOM 0 HA PHE A 4 -3.350 7.488 -9.284 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -3.214 9.240 -7.458 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -4.374 8.335 -6.506 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -1.098 7.822 -8.292 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -3.577 6.784 -4.943 1.00 0.00 H new ATOM 0 HE1 PHE A 4 0.737 6.430 -7.368 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -1.742 5.399 -4.014 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.413 5.219 -5.226 1.00 0.00 H new ATOM 76 N TYR A 5 -3.782 5.180 -8.205 1.00 0.00 N ATOM 77 CA TYR A 5 -4.239 3.783 -7.942 1.00 0.00 C ATOM 78 C TYR A 5 -3.365 3.133 -6.856 1.00 0.00 C ATOM 79 O TYR A 5 -2.156 3.274 -6.867 1.00 0.00 O ATOM 80 CB TYR A 5 -4.056 3.058 -9.278 1.00 0.00 C ATOM 81 CG TYR A 5 -4.763 1.723 -9.239 1.00 0.00 C ATOM 82 CD1 TYR A 5 -5.907 1.517 -10.019 1.00 0.00 C ATOM 83 CD2 TYR A 5 -4.275 0.692 -8.427 1.00 0.00 C ATOM 84 CE1 TYR A 5 -6.564 0.282 -9.987 1.00 0.00 C ATOM 85 CE2 TYR A 5 -4.932 -0.545 -8.396 1.00 0.00 C ATOM 86 CZ TYR A 5 -6.077 -0.749 -9.176 1.00 0.00 C ATOM 87 OH TYR A 5 -6.724 -1.967 -9.145 1.00 0.00 O ATOM 0 H TYR A 5 -2.777 5.286 -8.346 1.00 0.00 H new ATOM 0 HA TYR A 5 -5.269 3.742 -7.587 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -4.454 3.667 -10.090 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.995 2.912 -9.480 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -6.283 2.312 -10.646 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -3.393 0.850 -7.825 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -7.447 0.125 -10.588 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -4.556 -1.341 -7.771 1.00 0.00 H new ATOM 0 HH TYR A 5 -6.255 -2.571 -8.532 1.00 0.00 H new ATOM 97 N CYS A 6 -3.960 2.413 -5.923 1.00 0.00 N ATOM 98 CA CYS A 6 -3.147 1.754 -4.854 1.00 0.00 C ATOM 99 C CYS A 6 -3.274 0.226 -4.964 1.00 0.00 C ATOM 100 O CYS A 6 -4.234 -0.352 -4.489 1.00 0.00 O ATOM 101 CB CYS A 6 -3.741 2.246 -3.530 1.00 0.00 C ATOM 102 SG CYS A 6 -2.728 1.645 -2.154 1.00 0.00 S ATOM 0 H CYS A 6 -4.966 2.258 -5.861 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.088 1.997 -4.935 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.779 3.335 -3.519 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.766 1.890 -3.424 1.00 0.00 H new ATOM 0 HG CYS A 6 -3.499 1.159 -1.227 1.00 0.00 H new ATOM 107 N ASP A 7 -2.319 -0.439 -5.590 1.00 0.00 N ATOM 108 CA ASP A 7 -2.410 -1.944 -5.721 1.00 0.00 C ATOM 109 C ASP A 7 -2.655 -2.598 -4.346 1.00 0.00 C ATOM 110 O ASP A 7 -3.372 -3.576 -4.246 1.00 0.00 O ATOM 111 CB ASP A 7 -1.069 -2.422 -6.308 1.00 0.00 C ATOM 112 CG ASP A 7 0.080 -1.983 -5.399 1.00 0.00 C ATOM 113 OD1 ASP A 7 0.561 -2.810 -4.642 1.00 0.00 O ATOM 114 OD2 ASP A 7 0.461 -0.826 -5.474 1.00 0.00 O ATOM 0 H ASP A 7 -1.492 -0.015 -6.010 1.00 0.00 H new ATOM 0 HA ASP A 7 -3.243 -2.225 -6.365 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -1.072 -3.507 -6.408 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -0.932 -2.010 -7.308 1.00 0.00 H new ATOM 119 N TYR A 8 -2.078 -2.065 -3.286 1.00 0.00 N ATOM 120 CA TYR A 8 -2.310 -2.674 -1.925 1.00 0.00 C ATOM 121 C TYR A 8 -3.801 -2.572 -1.544 1.00 0.00 C ATOM 122 O TYR A 8 -4.323 -3.430 -0.858 1.00 0.00 O ATOM 123 CB TYR A 8 -1.457 -1.878 -0.923 1.00 0.00 C ATOM 124 CG TYR A 8 0.005 -1.998 -1.284 1.00 0.00 C ATOM 125 CD1 TYR A 8 0.668 -0.926 -1.896 1.00 0.00 C ATOM 126 CD2 TYR A 8 0.699 -3.180 -1.004 1.00 0.00 C ATOM 127 CE1 TYR A 8 2.023 -1.038 -2.228 1.00 0.00 C ATOM 128 CE2 TYR A 8 2.054 -3.292 -1.336 1.00 0.00 C ATOM 129 CZ TYR A 8 2.716 -2.221 -1.948 1.00 0.00 C ATOM 130 OH TYR A 8 4.052 -2.332 -2.276 1.00 0.00 O ATOM 0 H TYR A 8 -1.467 -1.249 -3.301 1.00 0.00 H new ATOM 0 HA TYR A 8 -2.034 -3.728 -1.921 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.757 -0.830 -0.928 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -1.623 -2.252 0.087 1.00 0.00 H new ATOM 0 HD1 TYR A 8 0.133 -0.013 -2.112 1.00 0.00 H new ATOM 0 HD2 TYR A 8 0.189 -4.006 -0.531 1.00 0.00 H new ATOM 0 HE1 TYR A 8 2.534 -0.212 -2.700 1.00 0.00 H new ATOM 0 HE2 TYR A 8 2.589 -4.205 -1.120 1.00 0.00 H new ATOM 0 HH TYR A 8 4.381 -3.217 -2.013 1.00 0.00 H new ATOM 140 N CYS A 9 -4.492 -1.533 -1.979 1.00 0.00 N ATOM 141 CA CYS A 9 -5.948 -1.399 -1.628 1.00 0.00 C ATOM 142 C CYS A 9 -6.867 -1.894 -2.768 1.00 0.00 C ATOM 143 O CYS A 9 -8.065 -1.995 -2.581 1.00 0.00 O ATOM 144 CB CYS A 9 -6.175 0.099 -1.389 1.00 0.00 C ATOM 145 SG CYS A 9 -5.492 0.568 0.216 1.00 0.00 S ATOM 0 H CYS A 9 -4.113 -0.782 -2.555 1.00 0.00 H new ATOM 0 HA CYS A 9 -6.190 -2.006 -0.756 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -5.701 0.680 -2.181 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -7.241 0.325 -1.422 1.00 0.00 H new ATOM 0 HG CYS A 9 -5.074 1.798 0.167 1.00 0.00 H new ATOM 150 N ASP A 10 -6.345 -2.197 -3.950 1.00 0.00 N ATOM 151 CA ASP A 10 -7.225 -2.667 -5.072 1.00 0.00 C ATOM 152 C ASP A 10 -8.349 -1.649 -5.327 1.00 0.00 C ATOM 153 O ASP A 10 -9.485 -2.018 -5.563 1.00 0.00 O ATOM 154 CB ASP A 10 -7.805 -4.012 -4.616 1.00 0.00 C ATOM 155 CG ASP A 10 -6.912 -5.149 -5.116 1.00 0.00 C ATOM 156 OD1 ASP A 10 -7.447 -6.194 -5.449 1.00 0.00 O ATOM 157 OD2 ASP A 10 -5.708 -4.955 -5.157 1.00 0.00 O ATOM 0 H ASP A 10 -5.352 -2.137 -4.177 1.00 0.00 H new ATOM 0 HA ASP A 10 -6.670 -2.771 -6.004 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -7.873 -4.041 -3.529 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -8.817 -4.133 -5.002 1.00 0.00 H new ATOM 162 N THR A 11 -8.041 -0.368 -5.285 1.00 0.00 N ATOM 163 CA THR A 11 -9.090 0.668 -5.527 1.00 0.00 C ATOM 164 C THR A 11 -8.500 1.836 -6.329 1.00 0.00 C ATOM 165 O THR A 11 -7.308 1.882 -6.573 1.00 0.00 O ATOM 166 CB THR A 11 -9.535 1.128 -4.132 1.00 0.00 C ATOM 167 OG1 THR A 11 -10.542 2.122 -4.265 1.00 0.00 O ATOM 168 CG2 THR A 11 -8.344 1.708 -3.363 1.00 0.00 C ATOM 0 H THR A 11 -7.108 -0.002 -5.093 1.00 0.00 H new ATOM 0 HA THR A 11 -9.929 0.281 -6.105 1.00 0.00 H new ATOM 0 HB THR A 11 -9.929 0.273 -3.582 1.00 0.00 H new ATOM 0 HG1 THR A 11 -10.830 2.417 -3.376 1.00 0.00 H new ATOM 0 HG21 THR A 11 -8.671 2.031 -2.375 1.00 0.00 H new ATOM 0 HG22 THR A 11 -7.572 0.945 -3.258 1.00 0.00 H new ATOM 0 HG23 THR A 11 -7.940 2.561 -3.908 1.00 0.00 H new ATOM 176 N TYR A 12 -9.319 2.777 -6.748 1.00 0.00 N ATOM 177 CA TYR A 12 -8.791 3.927 -7.539 1.00 0.00 C ATOM 178 C TYR A 12 -9.073 5.254 -6.817 1.00 0.00 C ATOM 179 O TYR A 12 -10.186 5.506 -6.393 1.00 0.00 O ATOM 180 CB TYR A 12 -9.546 3.859 -8.866 1.00 0.00 C ATOM 181 CG TYR A 12 -8.805 4.630 -9.939 1.00 0.00 C ATOM 182 CD1 TYR A 12 -7.424 4.454 -10.115 1.00 0.00 C ATOM 183 CD2 TYR A 12 -9.505 5.514 -10.769 1.00 0.00 C ATOM 184 CE1 TYR A 12 -6.749 5.158 -11.117 1.00 0.00 C ATOM 185 CE2 TYR A 12 -8.828 6.220 -11.770 1.00 0.00 C ATOM 186 CZ TYR A 12 -7.450 6.042 -11.945 1.00 0.00 C ATOM 187 OH TYR A 12 -6.784 6.737 -12.934 1.00 0.00 O ATOM 0 H TYR A 12 -10.324 2.794 -6.575 1.00 0.00 H new ATOM 0 HA TYR A 12 -7.711 3.876 -7.677 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -9.662 2.819 -9.172 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -10.548 4.269 -8.742 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -6.881 3.774 -9.475 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -10.568 5.651 -10.637 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -5.686 5.020 -11.252 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -9.369 6.903 -12.408 1.00 0.00 H new ATOM 0 HH TYR A 12 -7.435 7.154 -13.536 1.00 0.00 H new ATOM 197 N LEU A 13 -8.080 6.113 -6.681 1.00 0.00 N ATOM 198 CA LEU A 13 -8.319 7.427 -5.991 1.00 0.00 C ATOM 199 C LEU A 13 -8.777 8.475 -7.017 1.00 0.00 C ATOM 200 O LEU A 13 -8.735 8.233 -8.208 1.00 0.00 O ATOM 201 CB LEU A 13 -6.978 7.837 -5.362 1.00 0.00 C ATOM 202 CG LEU A 13 -6.748 7.037 -4.077 1.00 0.00 C ATOM 203 CD1 LEU A 13 -5.930 5.783 -4.393 1.00 0.00 C ATOM 204 CD2 LEU A 13 -5.986 7.901 -3.067 1.00 0.00 C ATOM 0 H LEU A 13 -7.128 5.962 -7.014 1.00 0.00 H new ATOM 0 HA LEU A 13 -9.096 7.348 -5.231 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -6.165 7.657 -6.065 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -6.979 8.905 -5.143 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.710 6.746 -3.655 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.767 5.215 -3.477 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -6.471 5.167 -5.111 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.968 6.073 -4.816 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -5.822 7.332 -2.152 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -5.025 8.193 -3.490 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -6.568 8.794 -2.839 1.00 0.00 H new ATOM 216 N THR A 14 -9.217 9.633 -6.569 1.00 0.00 N ATOM 217 CA THR A 14 -9.677 10.681 -7.543 1.00 0.00 C ATOM 218 C THR A 14 -8.561 11.706 -7.835 1.00 0.00 C ATOM 219 O THR A 14 -8.489 12.241 -8.925 1.00 0.00 O ATOM 220 CB THR A 14 -10.912 11.354 -6.906 1.00 0.00 C ATOM 221 OG1 THR A 14 -11.505 12.229 -7.854 1.00 0.00 O ATOM 222 CG2 THR A 14 -10.524 12.154 -5.654 1.00 0.00 C ATOM 0 H THR A 14 -9.277 9.895 -5.585 1.00 0.00 H new ATOM 0 HA THR A 14 -9.930 10.236 -8.505 1.00 0.00 H new ATOM 0 HB THR A 14 -11.616 10.576 -6.612 1.00 0.00 H new ATOM 0 HG1 THR A 14 -12.291 12.658 -7.456 1.00 0.00 H new ATOM 0 HG21 THR A 14 -11.414 12.616 -5.227 1.00 0.00 H new ATOM 0 HG22 THR A 14 -10.075 11.485 -4.920 1.00 0.00 H new ATOM 0 HG23 THR A 14 -9.807 12.929 -5.925 1.00 0.00 H new ATOM 230 N HIS A 15 -7.688 11.986 -6.885 1.00 0.00 N ATOM 231 CA HIS A 15 -6.596 12.975 -7.145 1.00 0.00 C ATOM 232 C HIS A 15 -5.233 12.265 -7.164 1.00 0.00 C ATOM 233 O HIS A 15 -5.024 11.303 -6.450 1.00 0.00 O ATOM 234 CB HIS A 15 -6.661 13.972 -5.983 1.00 0.00 C ATOM 235 CG HIS A 15 -7.997 14.664 -5.984 1.00 0.00 C ATOM 236 ND1 HIS A 15 -8.572 15.165 -7.142 1.00 0.00 N ATOM 237 CD2 HIS A 15 -8.884 14.946 -4.974 1.00 0.00 C ATOM 238 CE1 HIS A 15 -9.752 15.716 -6.803 1.00 0.00 C ATOM 239 NE2 HIS A 15 -9.991 15.611 -5.493 1.00 0.00 N ATOM 0 H HIS A 15 -7.689 11.574 -5.952 1.00 0.00 H new ATOM 0 HA HIS A 15 -6.716 13.470 -8.109 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -6.510 13.453 -5.037 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -5.860 14.706 -6.075 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -8.744 14.690 -3.934 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -10.424 16.186 -7.505 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -10.808 15.946 -4.983 1.00 0.00 H new ATOM 247 N ASP A 16 -4.303 12.729 -7.974 1.00 0.00 N ATOM 248 CA ASP A 16 -2.963 12.076 -8.028 1.00 0.00 C ATOM 249 C ASP A 16 -1.862 13.123 -7.794 1.00 0.00 C ATOM 250 O ASP A 16 -1.427 13.785 -8.718 1.00 0.00 O ATOM 251 CB ASP A 16 -2.870 11.493 -9.439 1.00 0.00 C ATOM 252 CG ASP A 16 -1.526 10.784 -9.620 1.00 0.00 C ATOM 253 OD1 ASP A 16 -0.510 11.453 -9.529 1.00 0.00 O ATOM 254 OD2 ASP A 16 -1.537 9.585 -9.847 1.00 0.00 O ATOM 0 H ASP A 16 -4.420 13.529 -8.595 1.00 0.00 H new ATOM 0 HA ASP A 16 -2.837 11.309 -7.264 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -3.687 10.791 -9.607 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -2.975 12.287 -10.178 1.00 0.00 H new ATOM 259 N SER A 17 -1.413 13.288 -6.565 1.00 0.00 N ATOM 260 CA SER A 17 -0.350 14.301 -6.283 1.00 0.00 C ATOM 261 C SER A 17 0.534 13.836 -5.112 1.00 0.00 C ATOM 262 O SER A 17 0.291 12.790 -4.545 1.00 0.00 O ATOM 263 CB SER A 17 -1.115 15.575 -5.914 1.00 0.00 C ATOM 264 OG SER A 17 -0.632 16.656 -6.701 1.00 0.00 O ATOM 0 H SER A 17 -1.739 12.765 -5.752 1.00 0.00 H new ATOM 0 HA SER A 17 0.315 14.455 -7.133 1.00 0.00 H new ATOM 0 HB2 SER A 17 -2.182 15.434 -6.084 1.00 0.00 H new ATOM 0 HB3 SER A 17 -0.987 15.796 -4.854 1.00 0.00 H new ATOM 0 HG SER A 17 -1.120 17.473 -6.469 1.00 0.00 H new ATOM 270 N PRO A 18 1.533 14.625 -4.779 1.00 0.00 N ATOM 271 CA PRO A 18 2.436 14.257 -3.659 1.00 0.00 C ATOM 272 C PRO A 18 1.708 14.375 -2.306 1.00 0.00 C ATOM 273 O PRO A 18 1.973 13.613 -1.396 1.00 0.00 O ATOM 274 CB PRO A 18 3.577 15.266 -3.764 1.00 0.00 C ATOM 275 CG PRO A 18 2.991 16.441 -4.476 1.00 0.00 C ATOM 276 CD PRO A 18 1.918 15.910 -5.390 1.00 0.00 C ATOM 0 HA PRO A 18 2.785 13.226 -3.717 1.00 0.00 H new ATOM 0 HB2 PRO A 18 3.947 15.547 -2.778 1.00 0.00 H new ATOM 0 HB3 PRO A 18 4.421 14.851 -4.315 1.00 0.00 H new ATOM 0 HG2 PRO A 18 2.574 17.154 -3.765 1.00 0.00 H new ATOM 0 HG3 PRO A 18 3.756 16.968 -5.045 1.00 0.00 H new ATOM 0 HD2 PRO A 18 1.071 16.593 -5.450 1.00 0.00 H new ATOM 0 HD3 PRO A 18 2.290 15.774 -6.405 1.00 0.00 H new ATOM 284 N SER A 19 0.785 15.310 -2.163 1.00 0.00 N ATOM 285 CA SER A 19 0.051 15.436 -0.856 1.00 0.00 C ATOM 286 C SER A 19 -1.126 14.447 -0.821 1.00 0.00 C ATOM 287 O SER A 19 -1.391 13.836 0.198 1.00 0.00 O ATOM 288 CB SER A 19 -0.462 16.882 -0.779 1.00 0.00 C ATOM 289 OG SER A 19 0.629 17.754 -0.515 1.00 0.00 O ATOM 0 H SER A 19 0.514 15.979 -2.883 1.00 0.00 H new ATOM 0 HA SER A 19 0.700 15.208 -0.011 1.00 0.00 H new ATOM 0 HB2 SER A 19 -0.945 17.159 -1.716 1.00 0.00 H new ATOM 0 HB3 SER A 19 -1.213 16.972 0.006 1.00 0.00 H new ATOM 0 HG SER A 19 0.305 18.678 -0.467 1.00 0.00 H new ATOM 295 N VAL A 20 -1.834 14.275 -1.923 1.00 0.00 N ATOM 296 CA VAL A 20 -2.990 13.307 -1.921 1.00 0.00 C ATOM 297 C VAL A 20 -2.465 11.875 -1.720 1.00 0.00 C ATOM 298 O VAL A 20 -2.983 11.135 -0.905 1.00 0.00 O ATOM 299 CB VAL A 20 -3.682 13.437 -3.289 1.00 0.00 C ATOM 300 CG1 VAL A 20 -4.883 12.484 -3.362 1.00 0.00 C ATOM 301 CG2 VAL A 20 -4.164 14.878 -3.477 1.00 0.00 C ATOM 0 H VAL A 20 -1.665 14.754 -2.808 1.00 0.00 H new ATOM 0 HA VAL A 20 -3.689 13.524 -1.114 1.00 0.00 H new ATOM 0 HB VAL A 20 -2.973 13.179 -4.076 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -5.367 12.582 -4.334 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -4.542 11.457 -3.229 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -5.595 12.734 -2.575 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -4.655 14.974 -4.445 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -4.869 15.132 -2.686 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -3.311 15.555 -3.434 1.00 0.00 H new ATOM 311 N ARG A 21 -1.438 11.475 -2.451 1.00 0.00 N ATOM 312 CA ARG A 21 -0.897 10.075 -2.272 1.00 0.00 C ATOM 313 C ARG A 21 -0.488 9.865 -0.806 1.00 0.00 C ATOM 314 O ARG A 21 -0.899 8.905 -0.180 1.00 0.00 O ATOM 315 CB ARG A 21 0.331 9.949 -3.187 1.00 0.00 C ATOM 316 CG ARG A 21 -0.114 9.973 -4.651 1.00 0.00 C ATOM 317 CD ARG A 21 1.073 10.359 -5.542 1.00 0.00 C ATOM 318 NE ARG A 21 1.545 9.077 -6.138 1.00 0.00 N ATOM 319 CZ ARG A 21 1.660 8.965 -7.434 1.00 0.00 C ATOM 320 NH1 ARG A 21 0.685 9.345 -8.211 1.00 0.00 N ATOM 321 NH2 ARG A 21 2.754 8.475 -7.951 1.00 0.00 N ATOM 0 H ARG A 21 -0.959 12.044 -3.150 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.646 9.326 -2.527 1.00 0.00 H new ATOM 0 HB2 ARG A 21 1.026 10.766 -2.994 1.00 0.00 H new ATOM 0 HB3 ARG A 21 0.863 9.022 -2.973 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -0.497 8.995 -4.941 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -0.928 10.686 -4.783 1.00 0.00 H new ATOM 0 HD2 ARG A 21 0.772 11.066 -6.315 1.00 0.00 H new ATOM 0 HD3 ARG A 21 1.862 10.838 -4.962 1.00 0.00 H new ATOM 0 HE ARG A 21 1.778 8.288 -5.535 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -0.169 9.730 -7.807 1.00 0.00 H new ATOM 0 HH12 ARG A 21 0.776 9.257 -9.223 1.00 0.00 H new ATOM 0 HH21 ARG A 21 3.518 8.180 -7.343 1.00 0.00 H new ATOM 0 HH22 ARG A 21 2.845 8.387 -8.963 1.00 0.00 H new ATOM 335 N LYS A 22 0.299 10.763 -0.243 1.00 0.00 N ATOM 336 CA LYS A 22 0.695 10.598 1.202 1.00 0.00 C ATOM 337 C LYS A 22 -0.573 10.633 2.068 1.00 0.00 C ATOM 338 O LYS A 22 -0.719 9.851 2.987 1.00 0.00 O ATOM 339 CB LYS A 22 1.619 11.775 1.559 1.00 0.00 C ATOM 340 CG LYS A 22 2.656 11.316 2.586 1.00 0.00 C ATOM 341 CD LYS A 22 1.989 11.167 3.955 1.00 0.00 C ATOM 342 CE LYS A 22 3.052 11.243 5.053 1.00 0.00 C ATOM 343 NZ LYS A 22 2.348 10.830 6.298 1.00 0.00 N ATOM 0 H LYS A 22 0.677 11.587 -0.710 1.00 0.00 H new ATOM 0 HA LYS A 22 1.209 9.652 1.374 1.00 0.00 H new ATOM 0 HB2 LYS A 22 2.118 12.144 0.663 1.00 0.00 H new ATOM 0 HB3 LYS A 22 1.034 12.602 1.962 1.00 0.00 H new ATOM 0 HG2 LYS A 22 3.093 10.366 2.277 1.00 0.00 H new ATOM 0 HG3 LYS A 22 3.471 12.038 2.643 1.00 0.00 H new ATOM 0 HD2 LYS A 22 1.247 11.953 4.097 1.00 0.00 H new ATOM 0 HD3 LYS A 22 1.460 10.216 4.012 1.00 0.00 H new ATOM 0 HE2 LYS A 22 3.892 10.582 4.836 1.00 0.00 H new ATOM 0 HE3 LYS A 22 3.455 12.252 5.143 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 3.012 10.857 7.098 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 1.558 11.481 6.482 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 1.981 9.863 6.185 1.00 0.00 H new ATOM 357 N THR A 23 -1.513 11.517 1.763 1.00 0.00 N ATOM 358 CA THR A 23 -2.792 11.559 2.566 1.00 0.00 C ATOM 359 C THR A 23 -3.414 10.151 2.569 1.00 0.00 C ATOM 360 O THR A 23 -3.845 9.658 3.594 1.00 0.00 O ATOM 361 CB THR A 23 -3.723 12.560 1.857 1.00 0.00 C ATOM 362 OG1 THR A 23 -3.112 13.843 1.849 1.00 0.00 O ATOM 363 CG2 THR A 23 -5.064 12.644 2.589 1.00 0.00 C ATOM 0 H THR A 23 -1.450 12.198 1.007 1.00 0.00 H new ATOM 0 HA THR A 23 -2.623 11.864 3.599 1.00 0.00 H new ATOM 0 HB THR A 23 -3.896 12.223 0.835 1.00 0.00 H new ATOM 0 HG1 THR A 23 -2.668 13.988 0.988 1.00 0.00 H new ATOM 0 HG21 THR A 23 -5.713 13.355 2.078 1.00 0.00 H new ATOM 0 HG22 THR A 23 -5.536 11.662 2.597 1.00 0.00 H new ATOM 0 HG23 THR A 23 -4.899 12.975 3.614 1.00 0.00 H new ATOM 371 N HIS A 24 -3.426 9.485 1.428 1.00 0.00 N ATOM 372 CA HIS A 24 -3.982 8.089 1.384 1.00 0.00 C ATOM 373 C HIS A 24 -3.130 7.184 2.298 1.00 0.00 C ATOM 374 O HIS A 24 -3.650 6.308 2.964 1.00 0.00 O ATOM 375 CB HIS A 24 -3.874 7.621 -0.083 1.00 0.00 C ATOM 376 CG HIS A 24 -4.335 6.190 -0.195 1.00 0.00 C ATOM 377 ND1 HIS A 24 -5.667 5.843 -0.357 1.00 0.00 N ATOM 378 CD2 HIS A 24 -3.646 5.007 -0.132 1.00 0.00 C ATOM 379 CE1 HIS A 24 -5.734 4.498 -0.379 1.00 0.00 C ATOM 380 NE2 HIS A 24 -4.526 3.939 -0.245 1.00 0.00 N ATOM 0 H HIS A 24 -3.079 9.844 0.539 1.00 0.00 H new ATOM 0 HA HIS A 24 -5.016 8.048 1.727 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -4.481 8.260 -0.724 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -2.844 7.709 -0.428 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -6.452 6.488 -0.444 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -2.576 4.919 -0.012 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -6.651 3.939 -0.491 1.00 0.00 H new ATOM 388 N CYS A 25 -1.825 7.386 2.332 1.00 0.00 N ATOM 389 CA CYS A 25 -0.954 6.532 3.201 1.00 0.00 C ATOM 390 C CYS A 25 -0.682 7.236 4.540 1.00 0.00 C ATOM 391 O CYS A 25 0.457 7.365 4.954 1.00 0.00 O ATOM 392 CB CYS A 25 0.351 6.361 2.415 1.00 0.00 C ATOM 393 SG CYS A 25 1.237 4.904 3.018 1.00 0.00 S ATOM 0 H CYS A 25 -1.334 8.102 1.797 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.421 5.575 3.433 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.135 6.254 1.352 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.973 7.249 2.526 1.00 0.00 H new ATOM 0 HG CYS A 25 0.475 3.856 2.908 1.00 0.00 H new ATOM 399 N SER A 26 -1.711 7.689 5.226 1.00 0.00 N ATOM 400 CA SER A 26 -1.491 8.376 6.534 1.00 0.00 C ATOM 401 C SER A 26 -2.151 7.582 7.672 1.00 0.00 C ATOM 402 O SER A 26 -2.696 8.162 8.593 1.00 0.00 O ATOM 403 CB SER A 26 -2.154 9.743 6.380 1.00 0.00 C ATOM 404 OG SER A 26 -1.193 10.681 5.914 1.00 0.00 O ATOM 0 H SER A 26 -2.685 7.611 4.935 1.00 0.00 H new ATOM 0 HA SER A 26 -0.433 8.461 6.781 1.00 0.00 H new ATOM 0 HB2 SER A 26 -2.987 9.679 5.679 1.00 0.00 H new ATOM 0 HB3 SER A 26 -2.565 10.070 7.335 1.00 0.00 H new ATOM 0 HG SER A 26 -0.965 10.480 4.982 1.00 0.00 H new ATOM 410 N GLY A 27 -2.112 6.265 7.623 1.00 0.00 N ATOM 411 CA GLY A 27 -2.743 5.460 8.708 1.00 0.00 C ATOM 412 C GLY A 27 -1.924 4.187 8.953 1.00 0.00 C ATOM 413 O GLY A 27 -1.643 3.445 8.030 1.00 0.00 O ATOM 0 H GLY A 27 -1.671 5.723 6.880 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.800 6.048 9.624 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -3.765 5.199 8.432 1.00 0.00 H new ATOM 417 N ARG A 28 -1.551 3.911 10.188 1.00 0.00 N ATOM 418 CA ARG A 28 -0.760 2.656 10.466 1.00 0.00 C ATOM 419 C ARG A 28 -1.505 1.418 9.916 1.00 0.00 C ATOM 420 O ARG A 28 -0.885 0.435 9.556 1.00 0.00 O ATOM 421 CB ARG A 28 -0.621 2.558 11.995 1.00 0.00 C ATOM 422 CG ARG A 28 0.204 1.322 12.362 1.00 0.00 C ATOM 423 CD ARG A 28 -0.730 0.133 12.606 1.00 0.00 C ATOM 424 NE ARG A 28 -0.846 0.034 14.087 1.00 0.00 N ATOM 425 CZ ARG A 28 -1.629 0.853 14.737 1.00 0.00 C ATOM 426 NH1 ARG A 28 -1.200 2.038 15.071 1.00 0.00 N ATOM 427 NH2 ARG A 28 -2.841 0.483 15.051 1.00 0.00 N ATOM 0 H ARG A 28 -1.755 4.489 11.004 1.00 0.00 H new ATOM 0 HA ARG A 28 0.216 2.691 9.982 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -0.141 3.456 12.384 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -1.607 2.499 12.456 1.00 0.00 H new ATOM 0 HG2 ARG A 28 0.904 1.089 11.560 1.00 0.00 H new ATOM 0 HG3 ARG A 28 0.797 1.520 13.255 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.704 0.294 12.143 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -0.322 -0.784 12.180 1.00 0.00 H new ATOM 0 HE ARG A 28 -0.314 -0.673 14.594 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -0.253 2.326 14.825 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -1.812 2.677 15.579 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -3.175 -0.444 14.789 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -3.454 1.121 15.559 1.00 0.00 H new ATOM 441 N LYS A 29 -2.826 1.456 9.843 1.00 0.00 N ATOM 442 CA LYS A 29 -3.576 0.263 9.305 1.00 0.00 C ATOM 443 C LYS A 29 -3.130 -0.046 7.866 1.00 0.00 C ATOM 444 O LYS A 29 -3.083 -1.196 7.472 1.00 0.00 O ATOM 445 CB LYS A 29 -5.070 0.630 9.326 1.00 0.00 C ATOM 446 CG LYS A 29 -5.909 -0.648 9.381 1.00 0.00 C ATOM 447 CD LYS A 29 -5.840 -1.244 10.788 1.00 0.00 C ATOM 448 CE LYS A 29 -7.140 -1.992 11.091 1.00 0.00 C ATOM 449 NZ LYS A 29 -8.023 -0.982 11.739 1.00 0.00 N ATOM 0 H LYS A 29 -3.406 2.246 10.127 1.00 0.00 H new ATOM 0 HA LYS A 29 -3.380 -0.623 9.909 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -5.289 1.259 10.189 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -5.326 1.208 8.438 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -6.944 -0.428 9.118 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -5.541 -1.369 8.651 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -4.991 -1.923 10.865 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -5.684 -0.453 11.522 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -7.591 -2.384 10.180 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -6.962 -2.842 11.750 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -8.936 -1.420 11.977 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -7.570 -0.631 12.607 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -8.180 -0.188 11.086 1.00 0.00 H new ATOM 463 N HIS A 30 -2.811 0.962 7.067 1.00 0.00 N ATOM 464 CA HIS A 30 -2.377 0.684 5.642 1.00 0.00 C ATOM 465 C HIS A 30 -1.255 -0.371 5.614 1.00 0.00 C ATOM 466 O HIS A 30 -1.238 -1.231 4.753 1.00 0.00 O ATOM 467 CB HIS A 30 -1.859 2.012 5.069 1.00 0.00 C ATOM 468 CG HIS A 30 -1.937 1.969 3.566 1.00 0.00 C ATOM 469 ND1 HIS A 30 -0.820 1.775 2.768 1.00 0.00 N ATOM 470 CD2 HIS A 30 -2.996 2.086 2.703 1.00 0.00 C ATOM 471 CE1 HIS A 30 -1.231 1.780 1.486 1.00 0.00 C ATOM 472 NE2 HIS A 30 -2.552 1.966 1.390 1.00 0.00 N ATOM 0 H HIS A 30 -2.831 1.947 7.333 1.00 0.00 H new ATOM 0 HA HIS A 30 -3.210 0.296 5.055 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -2.452 2.843 5.452 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -0.830 2.182 5.387 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -4.022 2.247 2.999 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -0.574 1.650 0.639 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -3.112 2.010 0.539 1.00 0.00 H new ATOM 480 N LYS A 31 -0.328 -0.324 6.552 1.00 0.00 N ATOM 481 CA LYS A 31 0.773 -1.356 6.557 1.00 0.00 C ATOM 482 C LYS A 31 0.156 -2.748 6.746 1.00 0.00 C ATOM 483 O LYS A 31 0.360 -3.632 5.935 1.00 0.00 O ATOM 484 CB LYS A 31 1.703 -1.019 7.733 1.00 0.00 C ATOM 485 CG LYS A 31 3.062 -1.687 7.516 1.00 0.00 C ATOM 486 CD LYS A 31 4.135 -0.930 8.302 1.00 0.00 C ATOM 487 CE LYS A 31 4.480 0.371 7.571 1.00 0.00 C ATOM 488 NZ LYS A 31 4.854 1.329 8.648 1.00 0.00 N ATOM 0 H LYS A 31 -0.284 0.368 7.300 1.00 0.00 H new ATOM 0 HA LYS A 31 1.330 -1.352 5.620 1.00 0.00 H new ATOM 0 HB2 LYS A 31 1.826 0.061 7.816 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.262 -1.362 8.669 1.00 0.00 H new ATOM 0 HG2 LYS A 31 3.024 -2.727 7.841 1.00 0.00 H new ATOM 0 HG3 LYS A 31 3.310 -1.694 6.455 1.00 0.00 H new ATOM 0 HD2 LYS A 31 3.777 -0.711 9.308 1.00 0.00 H new ATOM 0 HD3 LYS A 31 5.027 -1.548 8.408 1.00 0.00 H new ATOM 0 HE2 LYS A 31 5.302 0.224 6.870 1.00 0.00 H new ATOM 0 HE3 LYS A 31 3.631 0.737 6.994 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 5.104 2.246 8.226 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 4.050 1.454 9.296 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 5.669 0.957 9.176 1.00 0.00 H new ATOM 502 N GLU A 32 -0.620 -2.948 7.796 1.00 0.00 N ATOM 503 CA GLU A 32 -1.266 -4.295 7.994 1.00 0.00 C ATOM 504 C GLU A 32 -2.165 -4.607 6.786 1.00 0.00 C ATOM 505 O GLU A 32 -2.217 -5.728 6.321 1.00 0.00 O ATOM 506 CB GLU A 32 -2.111 -4.203 9.276 1.00 0.00 C ATOM 507 CG GLU A 32 -2.279 -5.599 9.880 1.00 0.00 C ATOM 508 CD GLU A 32 -3.564 -6.235 9.349 1.00 0.00 C ATOM 509 OE1 GLU A 32 -3.561 -6.667 8.207 1.00 0.00 O ATOM 510 OE2 GLU A 32 -4.531 -6.280 10.092 1.00 0.00 O ATOM 0 H GLU A 32 -0.830 -2.251 8.511 1.00 0.00 H new ATOM 0 HA GLU A 32 -0.522 -5.087 8.082 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -1.629 -3.540 9.995 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -3.087 -3.773 9.051 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -1.421 -6.222 9.627 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -2.316 -5.534 10.967 1.00 0.00 H new ATOM 517 N ASN A 33 -2.866 -3.616 6.260 1.00 0.00 N ATOM 518 CA ASN A 33 -3.746 -3.872 5.063 1.00 0.00 C ATOM 519 C ASN A 33 -2.912 -4.447 3.903 1.00 0.00 C ATOM 520 O ASN A 33 -3.380 -5.298 3.169 1.00 0.00 O ATOM 521 CB ASN A 33 -4.343 -2.513 4.658 1.00 0.00 C ATOM 522 CG ASN A 33 -5.544 -2.190 5.556 1.00 0.00 C ATOM 523 OD1 ASN A 33 -6.171 -3.085 6.087 1.00 0.00 O ATOM 524 ND2 ASN A 33 -5.898 -0.943 5.751 1.00 0.00 N ATOM 0 H ASN A 33 -2.866 -2.655 6.603 1.00 0.00 H new ATOM 0 HA ASN A 33 -4.528 -4.593 5.299 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -3.588 -1.732 4.748 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -4.653 -2.538 3.613 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -6.697 -0.727 6.347 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -5.374 -0.189 5.307 1.00 0.00 H new ATOM 531 N VAL A 34 -1.682 -3.994 3.726 1.00 0.00 N ATOM 532 CA VAL A 34 -0.842 -4.540 2.597 1.00 0.00 C ATOM 533 C VAL A 34 -0.695 -6.069 2.730 1.00 0.00 C ATOM 534 O VAL A 34 -0.666 -6.770 1.735 1.00 0.00 O ATOM 535 CB VAL A 34 0.530 -3.838 2.687 1.00 0.00 C ATOM 536 CG1 VAL A 34 1.512 -4.440 1.670 1.00 0.00 C ATOM 537 CG2 VAL A 34 0.338 -2.351 2.384 1.00 0.00 C ATOM 0 H VAL A 34 -1.231 -3.284 4.303 1.00 0.00 H new ATOM 0 HA VAL A 34 -1.306 -4.350 1.629 1.00 0.00 H new ATOM 0 HB VAL A 34 0.939 -3.975 3.688 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.473 -3.933 1.748 1.00 0.00 H new ATOM 0 HG12 VAL A 34 1.644 -5.502 1.877 1.00 0.00 H new ATOM 0 HG13 VAL A 34 1.116 -4.313 0.663 1.00 0.00 H new ATOM 0 HG21 VAL A 34 1.299 -1.840 2.444 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -0.073 -2.234 1.381 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -0.349 -1.917 3.111 1.00 0.00 H new ATOM 547 N LYS A 35 -0.608 -6.601 3.938 1.00 0.00 N ATOM 548 CA LYS A 35 -0.473 -8.103 4.086 1.00 0.00 C ATOM 549 C LYS A 35 -1.592 -8.810 3.304 1.00 0.00 C ATOM 550 O LYS A 35 -1.361 -9.821 2.668 1.00 0.00 O ATOM 551 CB LYS A 35 -0.594 -8.420 5.585 1.00 0.00 C ATOM 552 CG LYS A 35 0.778 -8.284 6.248 1.00 0.00 C ATOM 553 CD LYS A 35 1.568 -9.579 6.054 1.00 0.00 C ATOM 554 CE LYS A 35 1.003 -10.663 6.974 1.00 0.00 C ATOM 555 NZ LYS A 35 1.893 -11.840 6.772 1.00 0.00 N ATOM 0 H LYS A 35 -0.624 -6.075 4.812 1.00 0.00 H new ATOM 0 HA LYS A 35 0.482 -8.450 3.692 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -1.306 -7.741 6.055 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -0.978 -9.431 5.724 1.00 0.00 H new ATOM 0 HG2 LYS A 35 1.322 -7.445 5.814 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.661 -8.072 7.311 1.00 0.00 H new ATOM 0 HD2 LYS A 35 1.509 -9.902 5.015 1.00 0.00 H new ATOM 0 HD3 LYS A 35 2.622 -9.411 6.276 1.00 0.00 H new ATOM 0 HE2 LYS A 35 1.007 -10.339 8.015 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.030 -10.900 6.718 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 1.570 -12.627 7.371 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 1.864 -12.130 5.774 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 2.868 -11.586 7.031 1.00 0.00 H new ATOM 569 N ASP A 36 -2.798 -8.277 3.329 1.00 0.00 N ATOM 570 CA ASP A 36 -3.915 -8.928 2.554 1.00 0.00 C ATOM 571 C ASP A 36 -3.551 -9.010 1.059 1.00 0.00 C ATOM 572 O ASP A 36 -4.002 -9.906 0.367 1.00 0.00 O ATOM 573 CB ASP A 36 -5.161 -8.047 2.746 1.00 0.00 C ATOM 574 CG ASP A 36 -6.361 -8.705 2.062 1.00 0.00 C ATOM 575 OD1 ASP A 36 -6.486 -8.556 0.858 1.00 0.00 O ATOM 576 OD2 ASP A 36 -7.136 -9.345 2.754 1.00 0.00 O ATOM 0 H ASP A 36 -3.055 -7.434 3.843 1.00 0.00 H new ATOM 0 HA ASP A 36 -4.093 -9.944 2.908 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -5.364 -7.912 3.808 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -4.987 -7.056 2.326 1.00 0.00 H new ATOM 581 N TYR A 37 -2.741 -8.095 0.544 1.00 0.00 N ATOM 582 CA TYR A 37 -2.378 -8.171 -0.916 1.00 0.00 C ATOM 583 C TYR A 37 -1.394 -9.330 -1.150 1.00 0.00 C ATOM 584 O TYR A 37 -1.636 -10.189 -1.978 1.00 0.00 O ATOM 585 CB TYR A 37 -1.725 -6.822 -1.282 1.00 0.00 C ATOM 586 CG TYR A 37 -1.285 -6.842 -2.729 1.00 0.00 C ATOM 587 CD1 TYR A 37 -2.205 -7.157 -3.736 1.00 0.00 C ATOM 588 CD2 TYR A 37 0.045 -6.557 -3.059 1.00 0.00 C ATOM 589 CE1 TYR A 37 -1.794 -7.187 -5.073 1.00 0.00 C ATOM 590 CE2 TYR A 37 0.455 -6.585 -4.397 1.00 0.00 C ATOM 591 CZ TYR A 37 -0.464 -6.901 -5.404 1.00 0.00 C ATOM 592 OH TYR A 37 -0.059 -6.931 -6.723 1.00 0.00 O ATOM 0 H TYR A 37 -2.327 -7.319 1.060 1.00 0.00 H new ATOM 0 HA TYR A 37 -3.256 -8.354 -1.535 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -2.432 -6.009 -1.119 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -0.869 -6.634 -0.634 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -3.231 -7.377 -3.481 1.00 0.00 H new ATOM 0 HD2 TYR A 37 0.755 -6.316 -2.282 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -2.503 -7.431 -5.850 1.00 0.00 H new ATOM 0 HE2 TYR A 37 1.481 -6.363 -4.652 1.00 0.00 H new ATOM 0 HH TYR A 37 0.894 -6.708 -6.778 1.00 0.00 H new ATOM 602 N TYR A 38 -0.287 -9.368 -0.432 1.00 0.00 N ATOM 603 CA TYR A 38 0.692 -10.489 -0.636 1.00 0.00 C ATOM 604 C TYR A 38 0.518 -11.595 0.431 1.00 0.00 C ATOM 605 O TYR A 38 1.471 -12.259 0.792 1.00 0.00 O ATOM 606 CB TYR A 38 2.102 -9.850 -0.599 1.00 0.00 C ATOM 607 CG TYR A 38 2.520 -9.460 0.809 1.00 0.00 C ATOM 608 CD1 TYR A 38 2.211 -8.190 1.311 1.00 0.00 C ATOM 609 CD2 TYR A 38 3.235 -10.366 1.603 1.00 0.00 C ATOM 610 CE1 TYR A 38 2.612 -7.828 2.600 1.00 0.00 C ATOM 611 CE2 TYR A 38 3.634 -10.005 2.895 1.00 0.00 C ATOM 612 CZ TYR A 38 3.323 -8.735 3.394 1.00 0.00 C ATOM 613 OH TYR A 38 3.717 -8.377 4.666 1.00 0.00 O ATOM 0 H TYR A 38 -0.024 -8.681 0.275 1.00 0.00 H new ATOM 0 HA TYR A 38 0.527 -10.988 -1.591 1.00 0.00 H new ATOM 0 HB2 TYR A 38 2.828 -10.552 -1.010 1.00 0.00 H new ATOM 0 HB3 TYR A 38 2.115 -8.967 -1.238 1.00 0.00 H new ATOM 0 HD1 TYR A 38 1.662 -7.489 0.701 1.00 0.00 H new ATOM 0 HD2 TYR A 38 3.479 -11.345 1.217 1.00 0.00 H new ATOM 0 HE1 TYR A 38 2.373 -6.847 2.984 1.00 0.00 H new ATOM 0 HE2 TYR A 38 4.182 -10.706 3.507 1.00 0.00 H new ATOM 0 HH TYR A 38 3.421 -7.462 4.855 1.00 0.00 H new ATOM 623 N GLN A 39 -0.689 -11.822 0.922 1.00 0.00 N ATOM 624 CA GLN A 39 -0.881 -12.912 1.945 1.00 0.00 C ATOM 625 C GLN A 39 -0.798 -14.285 1.263 1.00 0.00 C ATOM 626 O GLN A 39 -0.237 -15.217 1.811 1.00 0.00 O ATOM 627 CB GLN A 39 -2.275 -12.706 2.562 1.00 0.00 C ATOM 628 CG GLN A 39 -2.224 -13.026 4.057 1.00 0.00 C ATOM 629 CD GLN A 39 -3.592 -13.544 4.517 1.00 0.00 C ATOM 630 OE1 GLN A 39 -4.607 -12.952 4.212 1.00 0.00 O ATOM 631 NE2 GLN A 39 -3.667 -14.634 5.245 1.00 0.00 N ATOM 0 H GLN A 39 -1.532 -11.310 0.664 1.00 0.00 H new ATOM 0 HA GLN A 39 -0.109 -12.872 2.714 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -2.603 -11.678 2.410 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -3.002 -13.349 2.066 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -1.456 -13.774 4.254 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -1.953 -12.134 4.621 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -2.816 -15.134 5.503 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -4.576 -14.981 5.552 1.00 0.00 H new ATOM 640 N LYS A 40 -1.335 -14.418 0.069 1.00 0.00 N ATOM 641 CA LYS A 40 -1.262 -15.736 -0.644 1.00 0.00 C ATOM 642 C LYS A 40 -0.190 -15.709 -1.754 1.00 0.00 C ATOM 643 O LYS A 40 -0.245 -16.494 -2.682 1.00 0.00 O ATOM 644 CB LYS A 40 -2.645 -15.937 -1.261 1.00 0.00 C ATOM 645 CG LYS A 40 -3.032 -17.419 -1.203 1.00 0.00 C ATOM 646 CD LYS A 40 -4.500 -17.553 -0.789 1.00 0.00 C ATOM 647 CE LYS A 40 -4.600 -17.565 0.738 1.00 0.00 C ATOM 648 NZ LYS A 40 -5.865 -16.840 1.047 1.00 0.00 N ATOM 0 H LYS A 40 -1.817 -13.676 -0.438 1.00 0.00 H new ATOM 0 HA LYS A 40 -0.989 -16.541 0.038 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -3.382 -15.339 -0.726 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -2.645 -15.592 -2.295 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -2.875 -17.884 -2.176 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -2.394 -17.944 -0.492 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -5.081 -16.725 -1.196 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -4.922 -18.470 -1.199 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -4.625 -18.584 1.124 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -3.741 -17.072 1.194 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -6.003 -16.807 2.077 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -5.810 -15.871 0.674 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -6.666 -17.336 0.606 1.00 0.00 H new ATOM 662 N TRP A 41 0.786 -14.825 -1.671 1.00 0.00 N ATOM 663 CA TRP A 41 1.848 -14.778 -2.730 1.00 0.00 C ATOM 664 C TRP A 41 3.122 -15.471 -2.221 1.00 0.00 C ATOM 665 O TRP A 41 3.684 -16.312 -2.896 1.00 0.00 O ATOM 666 CB TRP A 41 2.112 -13.289 -2.989 1.00 0.00 C ATOM 667 CG TRP A 41 2.994 -13.139 -4.187 1.00 0.00 C ATOM 668 CD1 TRP A 41 2.790 -13.740 -5.382 1.00 0.00 C ATOM 669 CD2 TRP A 41 4.208 -12.347 -4.329 1.00 0.00 C ATOM 670 NE1 TRP A 41 3.804 -13.368 -6.247 1.00 0.00 N ATOM 671 CE2 TRP A 41 4.703 -12.511 -5.645 1.00 0.00 C ATOM 672 CE3 TRP A 41 4.923 -11.511 -3.452 1.00 0.00 C ATOM 673 CZ2 TRP A 41 5.863 -11.868 -6.076 1.00 0.00 C ATOM 674 CZ3 TRP A 41 6.092 -10.862 -3.882 1.00 0.00 C ATOM 675 CH2 TRP A 41 6.562 -11.040 -5.191 1.00 0.00 C ATOM 0 H TRP A 41 0.890 -14.141 -0.921 1.00 0.00 H new ATOM 0 HA TRP A 41 1.540 -15.291 -3.641 1.00 0.00 H new ATOM 0 HB2 TRP A 41 1.170 -12.765 -3.150 1.00 0.00 H new ATOM 0 HB3 TRP A 41 2.584 -12.836 -2.118 1.00 0.00 H new ATOM 0 HD1 TRP A 41 1.970 -14.401 -5.621 1.00 0.00 H new ATOM 0 HE1 TRP A 41 3.878 -13.688 -7.213 1.00 0.00 H new ATOM 0 HE3 TRP A 41 4.571 -11.367 -2.441 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 6.219 -12.008 -7.086 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 6.632 -10.222 -3.200 1.00 0.00 H new ATOM 0 HH2 TRP A 41 7.462 -10.539 -5.515 1.00 0.00 H new ATOM 686 N MET A 42 3.580 -15.130 -1.032 1.00 0.00 N ATOM 687 CA MET A 42 4.813 -15.780 -0.488 1.00 0.00 C ATOM 688 C MET A 42 4.459 -16.668 0.718 1.00 0.00 C ATOM 689 O MET A 42 4.804 -17.834 0.752 1.00 0.00 O ATOM 690 CB MET A 42 5.722 -14.627 -0.056 1.00 0.00 C ATOM 691 CG MET A 42 6.109 -13.796 -1.280 1.00 0.00 C ATOM 692 SD MET A 42 7.179 -14.777 -2.361 1.00 0.00 S ATOM 693 CE MET A 42 6.199 -14.598 -3.872 1.00 0.00 C ATOM 0 H MET A 42 3.152 -14.433 -0.422 1.00 0.00 H new ATOM 0 HA MET A 42 5.296 -16.421 -1.225 1.00 0.00 H new ATOM 0 HB2 MET A 42 5.210 -14.001 0.675 1.00 0.00 H new ATOM 0 HB3 MET A 42 6.617 -15.017 0.429 1.00 0.00 H new ATOM 0 HG2 MET A 42 5.214 -13.486 -1.820 1.00 0.00 H new ATOM 0 HG3 MET A 42 6.624 -12.887 -0.968 1.00 0.00 H new ATOM 0 HE1 MET A 42 6.271 -15.511 -4.463 1.00 0.00 H new ATOM 0 HE2 MET A 42 5.157 -14.417 -3.610 1.00 0.00 H new ATOM 0 HE3 MET A 42 6.578 -13.758 -4.454 1.00 0.00 H new ATOM 703 N GLU A 43 3.770 -16.133 1.711 1.00 0.00 N ATOM 704 CA GLU A 43 3.397 -16.953 2.912 1.00 0.00 C ATOM 705 C GLU A 43 4.645 -17.593 3.541 1.00 0.00 C ATOM 706 O GLU A 43 4.607 -18.729 3.977 1.00 0.00 O ATOM 707 CB GLU A 43 2.440 -18.033 2.393 1.00 0.00 C ATOM 708 CG GLU A 43 1.349 -18.293 3.434 1.00 0.00 C ATOM 709 CD GLU A 43 0.647 -19.614 3.118 1.00 0.00 C ATOM 710 OE1 GLU A 43 1.319 -20.526 2.666 1.00 0.00 O ATOM 711 OE2 GLU A 43 -0.553 -19.691 3.332 1.00 0.00 O ATOM 0 H GLU A 43 3.452 -15.164 1.737 1.00 0.00 H new ATOM 0 HA GLU A 43 2.933 -16.343 3.687 1.00 0.00 H new ATOM 0 HB2 GLU A 43 1.991 -17.714 1.452 1.00 0.00 H new ATOM 0 HB3 GLU A 43 2.989 -18.952 2.189 1.00 0.00 H new ATOM 0 HG2 GLU A 43 1.785 -18.331 4.432 1.00 0.00 H new ATOM 0 HG3 GLU A 43 0.628 -17.476 3.432 1.00 0.00 H new ATOM 718 N GLU A 44 5.750 -16.878 3.596 1.00 0.00 N ATOM 719 CA GLU A 44 6.989 -17.459 4.202 1.00 0.00 C ATOM 720 C GLU A 44 7.838 -16.353 4.854 1.00 0.00 C ATOM 721 O GLU A 44 7.999 -16.325 6.060 1.00 0.00 O ATOM 722 CB GLU A 44 7.740 -18.095 3.032 1.00 0.00 C ATOM 723 CG GLU A 44 7.219 -19.517 2.803 1.00 0.00 C ATOM 724 CD GLU A 44 8.346 -20.389 2.246 1.00 0.00 C ATOM 725 OE1 GLU A 44 9.166 -20.835 3.032 1.00 0.00 O ATOM 726 OE2 GLU A 44 8.370 -20.597 1.045 1.00 0.00 O ATOM 0 H GLU A 44 5.843 -15.924 3.249 1.00 0.00 H new ATOM 0 HA GLU A 44 6.764 -18.183 4.985 1.00 0.00 H new ATOM 0 HB2 GLU A 44 7.604 -17.497 2.131 1.00 0.00 H new ATOM 0 HB3 GLU A 44 8.809 -18.117 3.242 1.00 0.00 H new ATOM 0 HG2 GLU A 44 6.850 -19.936 3.739 1.00 0.00 H new ATOM 0 HG3 GLU A 44 6.380 -19.501 2.108 1.00 0.00 H new ATOM 733 N GLN A 45 8.382 -15.442 4.071 1.00 0.00 N ATOM 734 CA GLN A 45 9.217 -14.347 4.665 1.00 0.00 C ATOM 735 C GLN A 45 9.474 -13.232 3.633 1.00 0.00 C ATOM 736 O GLN A 45 10.546 -13.147 3.064 1.00 0.00 O ATOM 737 CB GLN A 45 10.530 -15.024 5.062 1.00 0.00 C ATOM 738 CG GLN A 45 11.199 -14.225 6.181 1.00 0.00 C ATOM 739 CD GLN A 45 12.212 -15.115 6.911 1.00 0.00 C ATOM 740 OE1 GLN A 45 13.103 -15.666 6.295 1.00 0.00 O ATOM 741 NE2 GLN A 45 12.121 -15.282 8.208 1.00 0.00 N ATOM 0 H GLN A 45 8.283 -15.412 3.056 1.00 0.00 H new ATOM 0 HA GLN A 45 8.724 -13.874 5.514 1.00 0.00 H new ATOM 0 HB2 GLN A 45 10.339 -16.045 5.394 1.00 0.00 H new ATOM 0 HB3 GLN A 45 11.194 -15.088 4.200 1.00 0.00 H new ATOM 0 HG2 GLN A 45 11.700 -13.350 5.768 1.00 0.00 H new ATOM 0 HG3 GLN A 45 10.447 -13.861 6.882 1.00 0.00 H new ATOM 0 HE21 GLN A 45 11.375 -14.822 8.730 1.00 0.00 H new ATOM 0 HE22 GLN A 45 12.796 -15.872 8.695 1.00 0.00 H new ATOM 750 N ALA A 46 8.499 -12.380 3.385 1.00 0.00 N ATOM 751 CA ALA A 46 8.700 -11.285 2.389 1.00 0.00 C ATOM 752 C ALA A 46 8.226 -9.943 2.969 1.00 0.00 C ATOM 753 O ALA A 46 7.198 -9.422 2.575 1.00 0.00 O ATOM 754 CB ALA A 46 7.848 -11.684 1.183 1.00 0.00 C ATOM 0 H ALA A 46 7.581 -12.400 3.829 1.00 0.00 H new ATOM 0 HA ALA A 46 9.749 -11.158 2.121 1.00 0.00 H new ATOM 0 HB1 ALA A 46 7.942 -10.927 0.404 1.00 0.00 H new ATOM 0 HB2 ALA A 46 8.190 -12.645 0.798 1.00 0.00 H new ATOM 0 HB3 ALA A 46 6.804 -11.765 1.486 1.00 0.00 H new ATOM 760 N GLN A 47 8.970 -9.370 3.894 1.00 0.00 N ATOM 761 CA GLN A 47 8.555 -8.058 4.478 1.00 0.00 C ATOM 762 C GLN A 47 9.574 -6.960 4.118 1.00 0.00 C ATOM 763 O GLN A 47 9.798 -6.047 4.890 1.00 0.00 O ATOM 764 CB GLN A 47 8.521 -8.287 5.990 1.00 0.00 C ATOM 765 CG GLN A 47 7.305 -7.573 6.587 1.00 0.00 C ATOM 766 CD GLN A 47 7.626 -7.129 8.020 1.00 0.00 C ATOM 767 OE1 GLN A 47 7.915 -7.951 8.867 1.00 0.00 O ATOM 768 NE2 GLN A 47 7.586 -5.858 8.336 1.00 0.00 N ATOM 0 H GLN A 47 9.839 -9.755 4.264 1.00 0.00 H new ATOM 0 HA GLN A 47 7.590 -7.727 4.095 1.00 0.00 H new ATOM 0 HB2 GLN A 47 8.472 -9.354 6.206 1.00 0.00 H new ATOM 0 HB3 GLN A 47 9.437 -7.911 6.446 1.00 0.00 H new ATOM 0 HG2 GLN A 47 7.042 -6.709 5.977 1.00 0.00 H new ATOM 0 HG3 GLN A 47 6.442 -8.239 6.586 1.00 0.00 H new ATOM 0 HE21 GLN A 47 7.344 -5.164 7.629 1.00 0.00 H new ATOM 0 HE22 GLN A 47 7.797 -5.563 9.289 1.00 0.00 H new ATOM 777 N SER A 48 10.183 -7.029 2.948 1.00 0.00 N ATOM 778 CA SER A 48 11.170 -5.973 2.552 1.00 0.00 C ATOM 779 C SER A 48 10.557 -5.072 1.467 1.00 0.00 C ATOM 780 O SER A 48 10.562 -3.861 1.590 1.00 0.00 O ATOM 781 CB SER A 48 12.384 -6.728 2.001 1.00 0.00 C ATOM 782 OG SER A 48 11.981 -7.517 0.890 1.00 0.00 O ATOM 0 H SER A 48 10.037 -7.767 2.259 1.00 0.00 H new ATOM 0 HA SER A 48 11.447 -5.333 3.390 1.00 0.00 H new ATOM 0 HB2 SER A 48 13.159 -6.023 1.699 1.00 0.00 H new ATOM 0 HB3 SER A 48 12.814 -7.363 2.776 1.00 0.00 H new ATOM 0 HG SER A 48 12.756 -8.000 0.534 1.00 0.00 H new ATOM 788 N LEU A 49 10.018 -5.650 0.410 1.00 0.00 N ATOM 789 CA LEU A 49 9.393 -4.804 -0.671 1.00 0.00 C ATOM 790 C LEU A 49 8.239 -3.935 -0.116 1.00 0.00 C ATOM 791 O LEU A 49 7.895 -2.930 -0.710 1.00 0.00 O ATOM 792 CB LEU A 49 8.868 -5.774 -1.754 1.00 0.00 C ATOM 793 CG LEU A 49 7.763 -6.680 -1.176 1.00 0.00 C ATOM 794 CD1 LEU A 49 6.554 -6.681 -2.117 1.00 0.00 C ATOM 795 CD2 LEU A 49 8.287 -8.115 -1.027 1.00 0.00 C ATOM 0 H LEU A 49 9.983 -6.657 0.250 1.00 0.00 H new ATOM 0 HA LEU A 49 10.130 -4.115 -1.083 1.00 0.00 H new ATOM 0 HB2 LEU A 49 8.477 -5.208 -2.599 1.00 0.00 H new ATOM 0 HB3 LEU A 49 9.688 -6.385 -2.131 1.00 0.00 H new ATOM 0 HG LEU A 49 7.468 -6.299 -0.198 1.00 0.00 H new ATOM 0 HD11 LEU A 49 5.774 -7.322 -1.706 1.00 0.00 H new ATOM 0 HD12 LEU A 49 6.172 -5.665 -2.220 1.00 0.00 H new ATOM 0 HD13 LEU A 49 6.855 -7.056 -3.095 1.00 0.00 H new ATOM 0 HD21 LEU A 49 7.500 -8.749 -0.618 1.00 0.00 H new ATOM 0 HD22 LEU A 49 8.589 -8.495 -2.003 1.00 0.00 H new ATOM 0 HD23 LEU A 49 9.145 -8.121 -0.354 1.00 0.00 H new ATOM 807 N ILE A 50 7.639 -4.295 1.008 1.00 0.00 N ATOM 808 CA ILE A 50 6.518 -3.450 1.556 1.00 0.00 C ATOM 809 C ILE A 50 7.091 -2.191 2.228 1.00 0.00 C ATOM 810 O ILE A 50 6.540 -1.114 2.095 1.00 0.00 O ATOM 811 CB ILE A 50 5.779 -4.319 2.592 1.00 0.00 C ATOM 812 CG1 ILE A 50 5.262 -5.606 1.926 1.00 0.00 C ATOM 813 CG2 ILE A 50 4.603 -3.535 3.182 1.00 0.00 C ATOM 814 CD1 ILE A 50 4.294 -5.270 0.786 1.00 0.00 C ATOM 0 H ILE A 50 7.873 -5.121 1.558 1.00 0.00 H new ATOM 0 HA ILE A 50 5.842 -3.125 0.765 1.00 0.00 H new ATOM 0 HB ILE A 50 6.472 -4.585 3.391 1.00 0.00 H new ATOM 0 HG12 ILE A 50 6.101 -6.185 1.540 1.00 0.00 H new ATOM 0 HG13 ILE A 50 4.759 -6.229 2.666 1.00 0.00 H new ATOM 0 HG21 ILE A 50 4.084 -4.154 3.914 1.00 0.00 H new ATOM 0 HG22 ILE A 50 4.974 -2.633 3.668 1.00 0.00 H new ATOM 0 HG23 ILE A 50 3.913 -3.260 2.385 1.00 0.00 H new ATOM 0 HD11 ILE A 50 3.939 -6.192 0.327 1.00 0.00 H new ATOM 0 HD12 ILE A 50 3.446 -4.711 1.182 1.00 0.00 H new ATOM 0 HD13 ILE A 50 4.808 -4.667 0.038 1.00 0.00 H new ATOM 826 N ASP A 51 8.193 -2.310 2.943 1.00 0.00 N ATOM 827 CA ASP A 51 8.782 -1.095 3.609 1.00 0.00 C ATOM 828 C ASP A 51 9.591 -0.278 2.589 1.00 0.00 C ATOM 829 O ASP A 51 9.534 0.937 2.584 1.00 0.00 O ATOM 830 CB ASP A 51 9.699 -1.610 4.729 1.00 0.00 C ATOM 831 CG ASP A 51 10.068 -0.454 5.660 1.00 0.00 C ATOM 832 OD1 ASP A 51 10.186 -0.691 6.851 1.00 0.00 O ATOM 833 OD2 ASP A 51 10.227 0.650 5.166 1.00 0.00 O ATOM 0 H ASP A 51 8.702 -3.181 3.092 1.00 0.00 H new ATOM 0 HA ASP A 51 8.004 -0.446 4.010 1.00 0.00 H new ATOM 0 HB2 ASP A 51 9.197 -2.397 5.291 1.00 0.00 H new ATOM 0 HB3 ASP A 51 10.601 -2.049 4.302 1.00 0.00 H new ATOM 838 N LYS A 52 10.342 -0.931 1.724 1.00 0.00 N ATOM 839 CA LYS A 52 11.147 -0.162 0.705 1.00 0.00 C ATOM 840 C LYS A 52 10.228 0.722 -0.160 1.00 0.00 C ATOM 841 O LYS A 52 10.621 1.795 -0.577 1.00 0.00 O ATOM 842 CB LYS A 52 11.855 -1.201 -0.179 1.00 0.00 C ATOM 843 CG LYS A 52 12.797 -0.488 -1.151 1.00 0.00 C ATOM 844 CD LYS A 52 13.708 -1.514 -1.826 1.00 0.00 C ATOM 845 CE LYS A 52 14.976 -1.698 -0.989 1.00 0.00 C ATOM 846 NZ LYS A 52 15.677 -2.859 -1.605 1.00 0.00 N ATOM 0 H LYS A 52 10.433 -1.946 1.678 1.00 0.00 H new ATOM 0 HA LYS A 52 11.864 0.494 1.199 1.00 0.00 H new ATOM 0 HB2 LYS A 52 12.416 -1.900 0.441 1.00 0.00 H new ATOM 0 HB3 LYS A 52 11.119 -1.785 -0.732 1.00 0.00 H new ATOM 0 HG2 LYS A 52 12.221 0.052 -1.902 1.00 0.00 H new ATOM 0 HG3 LYS A 52 13.396 0.250 -0.618 1.00 0.00 H new ATOM 0 HD2 LYS A 52 13.187 -2.466 -1.931 1.00 0.00 H new ATOM 0 HD3 LYS A 52 13.968 -1.181 -2.831 1.00 0.00 H new ATOM 0 HE2 LYS A 52 15.598 -0.803 -1.012 1.00 0.00 H new ATOM 0 HE3 LYS A 52 14.735 -1.891 0.056 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 16.558 -3.048 -1.086 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 15.063 -3.698 -1.562 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 15.900 -2.643 -2.598 1.00 0.00 H new ATOM 860 N THR A 53 9.011 0.290 -0.435 1.00 0.00 N ATOM 861 CA THR A 53 8.094 1.136 -1.277 1.00 0.00 C ATOM 862 C THR A 53 7.333 2.134 -0.390 1.00 0.00 C ATOM 863 O THR A 53 7.167 3.284 -0.754 1.00 0.00 O ATOM 864 CB THR A 53 7.115 0.167 -1.961 1.00 0.00 C ATOM 865 OG1 THR A 53 7.848 -0.786 -2.721 1.00 0.00 O ATOM 866 CG2 THR A 53 6.182 0.949 -2.888 1.00 0.00 C ATOM 0 H THR A 53 8.619 -0.597 -0.118 1.00 0.00 H new ATOM 0 HA THR A 53 8.651 1.714 -2.014 1.00 0.00 H new ATOM 0 HB THR A 53 6.524 -0.347 -1.203 1.00 0.00 H new ATOM 0 HG1 THR A 53 7.970 -1.602 -2.192 1.00 0.00 H new ATOM 0 HG21 THR A 53 5.489 0.261 -3.372 1.00 0.00 H new ATOM 0 HG22 THR A 53 5.620 1.680 -2.307 1.00 0.00 H new ATOM 0 HG23 THR A 53 6.771 1.464 -3.647 1.00 0.00 H new