USER MOD reduce.3.24.130724 H: found=0, std=0, add=407, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 400 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 37 CYS SG : rot -155:sc= -0.74 USER MOD Set 1.2: A 40 CYS SG : rot 140:sc= 0.931 USER MOD Set 1.3: A 56 HIS : no HE2:sc= 0.198 K(o=0.39,f=-0.56) USER MOD Set 2.1: A 10 CYS SG : rot 150:sc= 1.7 USER MOD Set 2.2: A 13 CYS SG : rot -54:sc= 0.278 USER MOD Set 2.3: A 29 HIS : no HE2:sc= -0.325 K(o=1,f=-1.6) USER MOD Set 2.4: A 33 HIS :FLIP no HE2:sc= -0.608 F(o=-1.5!,f=1) USER MOD Single : A 7 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ -154:sc= 1.12 (180deg=0.1) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= -0.0255 X(o=-0.026,f=-0.026) USER MOD Single : A 21 TYR OH : rot 30:sc= -1.96! USER MOD Single : A 23 GLN : amide:sc= -0.136 X(o=-0.14,f=-0.00025) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 160:sc= 1.02 (180deg=0.439) USER MOD Single : A 32 SER OG : rot 72:sc= 1.27 USER MOD Single : A 35 LYS NZ :NH3+ 173:sc= 1.1 (180deg=1.02) USER MOD Single : A 39 MET CE :methyl 168:sc= -0.0159 (180deg=-0.215) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 43 GLN : amide:sc= -0.752 K(o=-0.75,f=-5!) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 GLN :FLIP amide:sc= -0.937 F(o=-1.6!,f=-0.94) USER MOD Single : A 51 GLN : amide:sc= 0.291 X(o=0.29,f=0) USER MOD Single : A 58 GLN :FLIP amide:sc= -0.411 F(o=-0.92,f=-0.41) USER MOD ----------------------------------------------------------------- ATOM 86 N HIS A 7 20.714 1.713 -1.703 1.00 0.00 N ATOM 87 CA HIS A 7 20.030 2.888 -2.089 1.00 0.00 C ATOM 88 C HIS A 7 18.535 2.651 -2.051 1.00 0.00 C ATOM 89 O HIS A 7 17.739 3.491 -2.467 1.00 0.00 O ATOM 90 CB HIS A 7 20.461 3.315 -3.483 1.00 0.00 C ATOM 91 CG HIS A 7 21.956 3.369 -3.676 1.00 0.00 C ATOM 92 ND1 HIS A 7 22.675 2.350 -4.256 1.00 0.00 N ATOM 93 CD2 HIS A 7 22.857 4.315 -3.337 1.00 0.00 C ATOM 94 CE1 HIS A 7 23.962 2.692 -4.254 1.00 0.00 C ATOM 95 NE2 HIS A 7 24.133 3.880 -3.706 1.00 0.00 N ATOM 0 HA HIS A 7 20.278 3.687 -1.390 1.00 0.00 H new ATOM 0 HB2 HIS A 7 20.036 2.623 -4.211 1.00 0.00 H new ATOM 0 HB3 HIS A 7 20.042 4.299 -3.696 1.00 0.00 H new ATOM 0 HD2 HIS A 7 22.629 5.256 -2.858 1.00 0.00 H new ATOM 0 HE1 HIS A 7 24.759 2.079 -4.648 1.00 0.00 H new ATOM 0 HE2 HIS A 7 25.014 4.378 -3.578 1.00 0.00 H new ATOM 103 N LYS A 8 18.178 1.525 -1.532 1.00 0.00 N ATOM 104 CA LYS A 8 16.828 1.078 -1.478 1.00 0.00 C ATOM 105 C LYS A 8 16.075 1.707 -0.354 1.00 0.00 C ATOM 106 O LYS A 8 16.231 1.370 0.808 1.00 0.00 O ATOM 107 CB LYS A 8 16.745 -0.440 -1.430 1.00 0.00 C ATOM 108 CG LYS A 8 17.285 -1.109 -2.686 1.00 0.00 C ATOM 109 CD LYS A 8 16.504 -0.710 -3.946 1.00 0.00 C ATOM 110 CE LYS A 8 15.055 -1.179 -3.894 1.00 0.00 C ATOM 111 NZ LYS A 8 14.284 -0.723 -5.064 1.00 0.00 N1+ ATOM 0 H LYS A 8 18.841 0.869 -1.120 1.00 0.00 H new ATOM 0 HA LYS A 8 16.347 1.402 -2.401 1.00 0.00 H new ATOM 0 HB2 LYS A 8 17.302 -0.801 -0.565 1.00 0.00 H new ATOM 0 HB3 LYS A 8 15.706 -0.736 -1.286 1.00 0.00 H new ATOM 0 HG2 LYS A 8 18.334 -0.843 -2.813 1.00 0.00 H new ATOM 0 HG3 LYS A 8 17.243 -2.191 -2.564 1.00 0.00 H new ATOM 0 HD2 LYS A 8 16.530 0.374 -4.060 1.00 0.00 H new ATOM 0 HD3 LYS A 8 16.991 -1.135 -4.824 1.00 0.00 H new ATOM 0 HE2 LYS A 8 15.028 -2.268 -3.844 1.00 0.00 H new ATOM 0 HE3 LYS A 8 14.586 -0.806 -2.983 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 13.304 -1.064 -4.988 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 14.287 0.316 -5.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 14.715 -1.099 -5.932 1.00 0.00 H new ATOM 125 N LYS A 9 15.327 2.660 -0.717 1.00 0.00 N ATOM 126 CA LYS A 9 14.445 3.358 0.167 1.00 0.00 C ATOM 127 C LYS A 9 13.073 2.858 -0.122 1.00 0.00 C ATOM 128 O LYS A 9 12.786 2.487 -1.267 1.00 0.00 O ATOM 129 CB LYS A 9 14.472 4.857 -0.154 1.00 0.00 C ATOM 130 CG LYS A 9 15.860 5.489 -0.234 1.00 0.00 C ATOM 131 CD LYS A 9 16.534 5.611 1.120 1.00 0.00 C ATOM 132 CE LYS A 9 15.803 6.597 2.023 1.00 0.00 C ATOM 133 NZ LYS A 9 15.681 7.946 1.419 1.00 0.00 N1+ ATOM 0 H LYS A 9 15.296 3.005 -1.676 1.00 0.00 H new ATOM 0 HA LYS A 9 14.737 3.202 1.205 1.00 0.00 H new ATOM 0 HB2 LYS A 9 13.965 5.016 -1.105 1.00 0.00 H new ATOM 0 HB3 LYS A 9 13.896 5.384 0.607 1.00 0.00 H new ATOM 0 HG2 LYS A 9 16.488 4.891 -0.894 1.00 0.00 H new ATOM 0 HG3 LYS A 9 15.777 6.479 -0.683 1.00 0.00 H new ATOM 0 HD2 LYS A 9 16.567 4.633 1.600 1.00 0.00 H new ATOM 0 HD3 LYS A 9 17.566 5.936 0.986 1.00 0.00 H new ATOM 0 HE2 LYS A 9 14.808 6.211 2.244 1.00 0.00 H new ATOM 0 HE3 LYS A 9 16.333 6.675 2.972 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 15.599 8.658 2.173 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 16.524 8.147 0.844 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 14.835 7.981 0.816 1.00 0.00 H new ATOM 147 N CYS A 10 12.267 2.751 0.899 1.00 0.00 N ATOM 148 CA CYS A 10 10.863 2.501 0.722 1.00 0.00 C ATOM 149 C CYS A 10 10.348 3.641 -0.098 1.00 0.00 C ATOM 150 O CYS A 10 10.418 4.784 0.361 1.00 0.00 O ATOM 151 CB CYS A 10 10.162 2.529 2.066 1.00 0.00 C ATOM 152 SG CYS A 10 8.325 2.287 2.047 1.00 0.00 S ATOM 0 H CYS A 10 12.563 2.834 1.872 1.00 0.00 H new ATOM 0 HA CYS A 10 10.690 1.532 0.254 1.00 0.00 H new ATOM 0 HB2 CYS A 10 10.601 1.755 2.696 1.00 0.00 H new ATOM 0 HB3 CYS A 10 10.375 3.486 2.542 1.00 0.00 H new ATOM 0 HG CYS A 10 7.950 1.722 3.156 1.00 0.00 H new ATOM 157 N PRO A 11 9.826 3.377 -1.304 1.00 0.00 N ATOM 158 CA PRO A 11 9.352 4.429 -2.200 1.00 0.00 C ATOM 159 C PRO A 11 8.252 5.272 -1.567 1.00 0.00 C ATOM 160 O PRO A 11 7.940 6.360 -2.035 1.00 0.00 O ATOM 161 CB PRO A 11 8.817 3.674 -3.425 1.00 0.00 C ATOM 162 CG PRO A 11 8.699 2.246 -3.005 1.00 0.00 C ATOM 163 CD PRO A 11 9.681 2.037 -1.901 1.00 0.00 C ATOM 0 HA PRO A 11 10.148 5.132 -2.446 1.00 0.00 H new ATOM 0 HB2 PRO A 11 7.851 4.071 -3.737 1.00 0.00 H new ATOM 0 HB3 PRO A 11 9.493 3.777 -4.274 1.00 0.00 H new ATOM 0 HG2 PRO A 11 7.686 2.025 -2.668 1.00 0.00 H new ATOM 0 HG3 PRO A 11 8.910 1.579 -3.841 1.00 0.00 H new ATOM 0 HD2 PRO A 11 9.317 1.312 -1.173 1.00 0.00 H new ATOM 0 HD3 PRO A 11 10.632 1.661 -2.277 1.00 0.00 H new ATOM 171 N LEU A 12 7.686 4.767 -0.492 1.00 0.00 N ATOM 172 CA LEU A 12 6.620 5.439 0.156 1.00 0.00 C ATOM 173 C LEU A 12 7.111 6.204 1.413 1.00 0.00 C ATOM 174 O LEU A 12 7.030 7.433 1.456 1.00 0.00 O ATOM 175 CB LEU A 12 5.479 4.467 0.513 1.00 0.00 C ATOM 176 CG LEU A 12 5.013 3.437 -0.565 1.00 0.00 C ATOM 177 CD1 LEU A 12 4.981 3.997 -1.991 1.00 0.00 C ATOM 178 CD2 LEU A 12 5.813 2.155 -0.493 1.00 0.00 C ATOM 0 H LEU A 12 7.961 3.886 -0.058 1.00 0.00 H new ATOM 0 HA LEU A 12 6.226 6.174 -0.546 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.785 3.907 1.396 1.00 0.00 H new ATOM 0 HB3 LEU A 12 4.612 5.063 0.798 1.00 0.00 H new ATOM 0 HG LEU A 12 3.976 3.209 -0.317 1.00 0.00 H new ATOM 0 HD11 LEU A 12 4.647 3.221 -2.679 1.00 0.00 H new ATOM 0 HD12 LEU A 12 4.293 4.841 -2.035 1.00 0.00 H new ATOM 0 HD13 LEU A 12 5.980 4.328 -2.274 1.00 0.00 H new ATOM 0 HD21 LEU A 12 5.461 1.463 -1.258 1.00 0.00 H new ATOM 0 HD22 LEU A 12 6.868 2.374 -0.660 1.00 0.00 H new ATOM 0 HD23 LEU A 12 5.688 1.703 0.491 1.00 0.00 H new ATOM 190 N CYS A 13 7.672 5.498 2.415 1.00 0.00 N ATOM 191 CA CYS A 13 7.999 6.175 3.697 1.00 0.00 C ATOM 192 C CYS A 13 9.441 6.629 3.807 1.00 0.00 C ATOM 193 O CYS A 13 9.800 7.349 4.742 1.00 0.00 O ATOM 194 CB CYS A 13 7.635 5.320 4.905 1.00 0.00 C ATOM 195 SG CYS A 13 8.652 3.840 5.226 1.00 0.00 S ATOM 0 H CYS A 13 7.902 4.505 2.374 1.00 0.00 H new ATOM 0 HA CYS A 13 7.382 7.073 3.694 1.00 0.00 H new ATOM 0 HB2 CYS A 13 7.675 5.954 5.791 1.00 0.00 H new ATOM 0 HB3 CYS A 13 6.600 4.998 4.790 1.00 0.00 H new ATOM 0 HG CYS A 13 8.695 3.103 4.156 1.00 0.00 H new ATOM 200 N GLU A 14 10.238 6.207 2.859 1.00 0.00 N ATOM 201 CA GLU A 14 11.684 6.491 2.792 1.00 0.00 C ATOM 202 C GLU A 14 12.508 5.741 3.839 1.00 0.00 C ATOM 203 O GLU A 14 13.646 6.118 4.118 1.00 0.00 O ATOM 204 CB GLU A 14 11.999 7.989 2.822 1.00 0.00 C ATOM 205 CG GLU A 14 11.460 8.741 1.636 1.00 0.00 C ATOM 206 CD GLU A 14 11.971 8.200 0.326 1.00 0.00 C ATOM 207 OE1 GLU A 14 13.216 8.229 0.085 1.00 0.00 O ATOM 208 OE2 GLU A 14 11.148 7.789 -0.504 1.00 0.00 O1- ATOM 0 H GLU A 14 9.907 5.638 2.080 1.00 0.00 H new ATOM 0 HA GLU A 14 11.990 6.108 1.819 1.00 0.00 H new ATOM 0 HB2 GLU A 14 11.586 8.421 3.734 1.00 0.00 H new ATOM 0 HB3 GLU A 14 13.080 8.124 2.867 1.00 0.00 H new ATOM 0 HG2 GLU A 14 10.371 8.693 1.645 1.00 0.00 H new ATOM 0 HG3 GLU A 14 11.734 9.793 1.722 1.00 0.00 H new ATOM 215 N LEU A 15 11.952 4.677 4.408 1.00 0.00 N ATOM 216 CA LEU A 15 12.732 3.821 5.298 1.00 0.00 C ATOM 217 C LEU A 15 13.850 3.184 4.469 1.00 0.00 C ATOM 218 O LEU A 15 13.629 2.795 3.313 1.00 0.00 O ATOM 219 CB LEU A 15 11.822 2.768 5.991 1.00 0.00 C ATOM 220 CG LEU A 15 12.456 1.859 7.080 1.00 0.00 C ATOM 221 CD1 LEU A 15 11.373 1.307 7.975 1.00 0.00 C ATOM 222 CD2 LEU A 15 13.207 0.686 6.466 1.00 0.00 C ATOM 0 H LEU A 15 10.983 4.389 4.274 1.00 0.00 H new ATOM 0 HA LEU A 15 13.177 4.402 6.106 1.00 0.00 H new ATOM 0 HB2 LEU A 15 10.984 3.298 6.445 1.00 0.00 H new ATOM 0 HB3 LEU A 15 11.409 2.122 5.216 1.00 0.00 H new ATOM 0 HG LEU A 15 13.157 2.471 7.647 1.00 0.00 H new ATOM 0 HD11 LEU A 15 11.821 0.670 8.738 1.00 0.00 H new ATOM 0 HD12 LEU A 15 10.843 2.130 8.455 1.00 0.00 H new ATOM 0 HD13 LEU A 15 10.672 0.722 7.380 1.00 0.00 H new ATOM 0 HD21 LEU A 15 13.636 0.074 7.259 1.00 0.00 H new ATOM 0 HD22 LEU A 15 12.519 0.083 5.874 1.00 0.00 H new ATOM 0 HD23 LEU A 15 14.005 1.060 5.825 1.00 0.00 H new ATOM 234 N MET A 16 15.024 3.130 5.030 1.00 0.00 N ATOM 235 CA MET A 16 16.192 2.689 4.341 1.00 0.00 C ATOM 236 C MET A 16 16.393 1.187 4.491 1.00 0.00 C ATOM 237 O MET A 16 16.431 0.665 5.606 1.00 0.00 O ATOM 238 CB MET A 16 17.385 3.441 4.915 1.00 0.00 C ATOM 239 CG MET A 16 18.686 3.149 4.234 1.00 0.00 C ATOM 240 SD MET A 16 20.048 4.112 4.926 1.00 0.00 S ATOM 241 CE MET A 16 21.406 3.565 3.894 1.00 0.00 C ATOM 0 H MET A 16 15.194 3.398 5.999 1.00 0.00 H new ATOM 0 HA MET A 16 16.085 2.893 3.276 1.00 0.00 H new ATOM 0 HB2 MET A 16 17.188 4.511 4.853 1.00 0.00 H new ATOM 0 HB3 MET A 16 17.479 3.195 5.973 1.00 0.00 H new ATOM 0 HG2 MET A 16 18.911 2.086 4.325 1.00 0.00 H new ATOM 0 HG3 MET A 16 18.594 3.366 3.170 1.00 0.00 H new ATOM 0 HE1 MET A 16 22.322 4.072 4.199 1.00 0.00 H new ATOM 0 HE2 MET A 16 21.534 2.488 4.002 1.00 0.00 H new ATOM 0 HE3 MET A 16 21.190 3.802 2.852 1.00 0.00 H new ATOM 251 N PHE A 17 16.523 0.517 3.382 1.00 0.00 N ATOM 252 CA PHE A 17 16.777 -0.895 3.358 1.00 0.00 C ATOM 253 C PHE A 17 18.197 -1.164 2.871 1.00 0.00 C ATOM 254 O PHE A 17 18.552 -0.808 1.743 1.00 0.00 O ATOM 255 CB PHE A 17 15.768 -1.624 2.459 1.00 0.00 C ATOM 256 CG PHE A 17 14.373 -1.686 3.004 1.00 0.00 C ATOM 257 CD1 PHE A 17 13.462 -0.671 2.758 1.00 0.00 C ATOM 258 CD2 PHE A 17 13.968 -2.773 3.759 1.00 0.00 C ATOM 259 CE1 PHE A 17 12.176 -0.745 3.257 1.00 0.00 C ATOM 260 CE2 PHE A 17 12.683 -2.852 4.259 1.00 0.00 C ATOM 261 CZ PHE A 17 11.789 -1.838 4.008 1.00 0.00 C ATOM 0 H PHE A 17 16.455 0.941 2.457 1.00 0.00 H new ATOM 0 HA PHE A 17 16.666 -1.276 4.373 1.00 0.00 H new ATOM 0 HB2 PHE A 17 15.743 -1.128 1.489 1.00 0.00 H new ATOM 0 HB3 PHE A 17 16.122 -2.641 2.289 1.00 0.00 H new ATOM 0 HD1 PHE A 17 13.760 0.185 2.171 1.00 0.00 H new ATOM 0 HD2 PHE A 17 14.667 -3.571 3.960 1.00 0.00 H new ATOM 0 HE1 PHE A 17 11.473 0.051 3.060 1.00 0.00 H new ATOM 0 HE2 PHE A 17 12.381 -3.707 4.845 1.00 0.00 H new ATOM 0 HZ PHE A 17 10.784 -1.896 4.398 1.00 0.00 H new ATOM 271 N PRO A 18 19.036 -1.755 3.723 1.00 0.00 N ATOM 272 CA PRO A 18 20.387 -2.128 3.357 1.00 0.00 C ATOM 273 C PRO A 18 20.377 -3.509 2.693 1.00 0.00 C ATOM 274 O PRO A 18 19.517 -4.314 3.018 1.00 0.00 O ATOM 275 CB PRO A 18 21.109 -2.163 4.700 1.00 0.00 C ATOM 276 CG PRO A 18 20.055 -2.525 5.702 1.00 0.00 C ATOM 277 CD PRO A 18 18.724 -2.110 5.118 1.00 0.00 C ATOM 0 HA PRO A 18 20.860 -1.451 2.646 1.00 0.00 H new ATOM 0 HB2 PRO A 18 21.916 -2.896 4.695 1.00 0.00 H new ATOM 0 HB3 PRO A 18 21.558 -1.197 4.932 1.00 0.00 H new ATOM 0 HG2 PRO A 18 20.069 -3.596 5.906 1.00 0.00 H new ATOM 0 HG3 PRO A 18 20.234 -2.018 6.650 1.00 0.00 H new ATOM 0 HD2 PRO A 18 17.997 -2.920 5.170 1.00 0.00 H new ATOM 0 HD3 PRO A 18 18.298 -1.265 5.658 1.00 0.00 H new ATOM 285 N PRO A 19 21.383 -3.831 1.835 1.00 0.00 N ATOM 286 CA PRO A 19 21.402 -5.051 0.950 1.00 0.00 C ATOM 287 C PRO A 19 21.197 -6.400 1.623 1.00 0.00 C ATOM 288 O PRO A 19 21.072 -7.420 0.940 1.00 0.00 O ATOM 289 CB PRO A 19 22.764 -4.986 0.255 1.00 0.00 C ATOM 290 CG PRO A 19 23.575 -4.059 1.092 1.00 0.00 C ATOM 291 CD PRO A 19 22.613 -3.051 1.655 1.00 0.00 C ATOM 0 HA PRO A 19 20.541 -5.011 0.283 1.00 0.00 H new ATOM 0 HB2 PRO A 19 23.225 -5.972 0.196 1.00 0.00 H new ATOM 0 HB3 PRO A 19 22.670 -4.617 -0.766 1.00 0.00 H new ATOM 0 HG2 PRO A 19 24.084 -4.600 1.890 1.00 0.00 H new ATOM 0 HG3 PRO A 19 24.346 -3.571 0.496 1.00 0.00 H new ATOM 0 HD2 PRO A 19 22.969 -2.636 2.598 1.00 0.00 H new ATOM 0 HD3 PRO A 19 22.463 -2.213 0.975 1.00 0.00 H new ATOM 299 N ASN A 20 21.113 -6.416 2.912 1.00 0.00 N ATOM 300 CA ASN A 20 20.895 -7.642 3.607 1.00 0.00 C ATOM 301 C ASN A 20 19.383 -7.939 3.706 1.00 0.00 C ATOM 302 O ASN A 20 18.978 -9.042 4.081 1.00 0.00 O ATOM 303 CB ASN A 20 21.586 -7.627 4.987 1.00 0.00 C ATOM 304 CG ASN A 20 21.503 -8.943 5.751 1.00 0.00 C ATOM 305 OD1 ASN A 20 20.591 -9.166 6.563 1.00 0.00 O ATOM 306 ND2 ASN A 20 22.457 -9.803 5.525 1.00 0.00 N ATOM 0 H ASN A 20 21.192 -5.592 3.507 1.00 0.00 H new ATOM 0 HA ASN A 20 21.350 -8.455 3.041 1.00 0.00 H new ATOM 0 HB2 ASN A 20 22.636 -7.367 4.851 1.00 0.00 H new ATOM 0 HB3 ASN A 20 21.139 -6.840 5.594 1.00 0.00 H new ATOM 0 HD21 ASN A 20 22.470 -10.693 6.023 1.00 0.00 H new ATOM 0 HD22 ASN A 20 23.190 -9.586 4.850 1.00 0.00 H new ATOM 313 N TYR A 21 18.549 -6.954 3.332 1.00 0.00 N ATOM 314 CA TYR A 21 17.125 -7.100 3.364 1.00 0.00 C ATOM 315 C TYR A 21 16.698 -8.152 2.367 1.00 0.00 C ATOM 316 O TYR A 21 17.358 -8.387 1.341 1.00 0.00 O ATOM 317 CB TYR A 21 16.378 -5.755 3.077 1.00 0.00 C ATOM 318 CG TYR A 21 16.416 -5.293 1.630 1.00 0.00 C ATOM 319 CD1 TYR A 21 15.460 -5.713 0.737 1.00 0.00 C ATOM 320 CD2 TYR A 21 17.414 -4.474 1.169 1.00 0.00 C ATOM 321 CE1 TYR A 21 15.506 -5.339 -0.583 1.00 0.00 C ATOM 322 CE2 TYR A 21 17.474 -4.078 -0.147 1.00 0.00 C ATOM 323 CZ TYR A 21 16.518 -4.523 -1.021 1.00 0.00 C ATOM 324 OH TYR A 21 16.576 -4.159 -2.340 1.00 0.00 O ATOM 0 H TYR A 21 18.866 -6.042 3.002 1.00 0.00 H new ATOM 0 HA TYR A 21 16.852 -7.409 4.373 1.00 0.00 H new ATOM 0 HB2 TYR A 21 15.337 -5.864 3.380 1.00 0.00 H new ATOM 0 HB3 TYR A 21 16.812 -4.975 3.703 1.00 0.00 H new ATOM 0 HD1 TYR A 21 14.657 -6.349 1.080 1.00 0.00 H new ATOM 0 HD2 TYR A 21 18.173 -4.131 1.857 1.00 0.00 H new ATOM 0 HE1 TYR A 21 14.750 -5.685 -1.272 1.00 0.00 H new ATOM 0 HE2 TYR A 21 18.264 -3.425 -0.486 1.00 0.00 H new ATOM 0 HH TYR A 21 15.670 -4.129 -2.711 1.00 0.00 H new ATOM 334 N ASP A 22 15.634 -8.749 2.669 1.00 0.00 N ATOM 335 CA ASP A 22 15.031 -9.748 1.850 1.00 0.00 C ATOM 336 C ASP A 22 14.136 -9.049 0.882 1.00 0.00 C ATOM 337 O ASP A 22 13.411 -8.124 1.251 1.00 0.00 O ATOM 338 CB ASP A 22 14.182 -10.667 2.692 1.00 0.00 C ATOM 339 CG ASP A 22 13.615 -11.842 1.943 1.00 0.00 C ATOM 340 OD1 ASP A 22 14.272 -12.894 1.862 1.00 0.00 O1- ATOM 341 OD2 ASP A 22 12.493 -11.744 1.453 1.00 0.00 O ATOM 0 H ASP A 22 15.118 -8.562 3.529 1.00 0.00 H new ATOM 0 HA ASP A 22 15.802 -10.331 1.346 1.00 0.00 H new ATOM 0 HB2 ASP A 22 14.781 -11.036 3.524 1.00 0.00 H new ATOM 0 HB3 ASP A 22 13.360 -10.093 3.121 1.00 0.00 H new ATOM 346 N GLN A 23 14.196 -9.478 -0.323 1.00 0.00 N ATOM 347 CA GLN A 23 13.394 -8.948 -1.419 1.00 0.00 C ATOM 348 C GLN A 23 11.915 -8.986 -1.096 1.00 0.00 C ATOM 349 O GLN A 23 11.220 -7.984 -1.230 1.00 0.00 O ATOM 350 CB GLN A 23 13.654 -9.748 -2.680 1.00 0.00 C ATOM 351 CG GLN A 23 14.731 -9.206 -3.600 1.00 0.00 C ATOM 352 CD GLN A 23 16.058 -8.954 -2.928 1.00 0.00 C ATOM 353 OE1 GLN A 23 16.903 -9.843 -2.830 1.00 0.00 O ATOM 354 NE2 GLN A 23 16.279 -7.736 -2.519 1.00 0.00 N ATOM 0 H GLN A 23 14.819 -10.234 -0.609 1.00 0.00 H new ATOM 0 HA GLN A 23 13.683 -7.908 -1.570 1.00 0.00 H new ATOM 0 HB2 GLN A 23 13.926 -10.764 -2.393 1.00 0.00 H new ATOM 0 HB3 GLN A 23 12.723 -9.815 -3.243 1.00 0.00 H new ATOM 0 HG2 GLN A 23 14.880 -9.910 -4.419 1.00 0.00 H new ATOM 0 HG3 GLN A 23 14.379 -8.274 -4.042 1.00 0.00 H new ATOM 0 HE21 GLN A 23 15.554 -7.026 -2.617 1.00 0.00 H new ATOM 0 HE22 GLN A 23 17.177 -7.493 -2.101 1.00 0.00 H new ATOM 363 N SER A 24 11.464 -10.104 -0.592 1.00 0.00 N ATOM 364 CA SER A 24 10.060 -10.285 -0.303 1.00 0.00 C ATOM 365 C SER A 24 9.680 -9.425 0.887 1.00 0.00 C ATOM 366 O SER A 24 8.612 -8.817 0.918 1.00 0.00 O ATOM 367 CB SER A 24 9.781 -11.747 -0.015 1.00 0.00 C ATOM 368 OG SER A 24 10.280 -12.571 -1.065 1.00 0.00 O ATOM 0 H SER A 24 12.050 -10.909 -0.371 1.00 0.00 H new ATOM 0 HA SER A 24 9.463 -9.983 -1.164 1.00 0.00 H new ATOM 0 HB2 SER A 24 10.245 -12.032 0.929 1.00 0.00 H new ATOM 0 HB3 SER A 24 8.708 -11.902 0.097 1.00 0.00 H new ATOM 0 HG SER A 24 10.092 -13.511 -0.861 1.00 0.00 H new ATOM 374 N LYS A 25 10.609 -9.317 1.830 1.00 0.00 N ATOM 375 CA LYS A 25 10.410 -8.518 3.009 1.00 0.00 C ATOM 376 C LYS A 25 10.382 -7.025 2.699 1.00 0.00 C ATOM 377 O LYS A 25 9.892 -6.222 3.484 1.00 0.00 O ATOM 378 CB LYS A 25 11.410 -8.855 4.073 1.00 0.00 C ATOM 379 CG LYS A 25 11.267 -10.297 4.492 1.00 0.00 C ATOM 380 CD LYS A 25 11.719 -10.525 5.893 1.00 0.00 C ATOM 381 CE LYS A 25 10.732 -9.943 6.900 1.00 0.00 C ATOM 382 NZ LYS A 25 9.375 -10.519 6.722 1.00 0.00 N1+ ATOM 0 H LYS A 25 11.515 -9.784 1.789 1.00 0.00 H new ATOM 0 HA LYS A 25 9.424 -8.767 3.401 1.00 0.00 H new ATOM 0 HB2 LYS A 25 12.419 -8.676 3.702 1.00 0.00 H new ATOM 0 HB3 LYS A 25 11.267 -8.203 4.935 1.00 0.00 H new ATOM 0 HG2 LYS A 25 10.224 -10.600 4.395 1.00 0.00 H new ATOM 0 HG3 LYS A 25 11.846 -10.928 3.818 1.00 0.00 H new ATOM 0 HD2 LYS A 25 11.833 -11.594 6.070 1.00 0.00 H new ATOM 0 HD3 LYS A 25 12.699 -10.071 6.039 1.00 0.00 H new ATOM 0 HE2 LYS A 25 11.083 -10.141 7.913 1.00 0.00 H new ATOM 0 HE3 LYS A 25 10.688 -8.860 6.784 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 8.823 -10.382 7.592 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 8.897 -10.043 5.930 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 9.453 -11.536 6.519 1.00 0.00 H new ATOM 396 N PHE A 26 10.925 -6.665 1.560 1.00 0.00 N ATOM 397 CA PHE A 26 10.878 -5.310 1.076 1.00 0.00 C ATOM 398 C PHE A 26 9.517 -5.066 0.435 1.00 0.00 C ATOM 399 O PHE A 26 8.833 -4.098 0.747 1.00 0.00 O ATOM 400 CB PHE A 26 12.006 -5.071 0.053 1.00 0.00 C ATOM 401 CG PHE A 26 11.956 -3.735 -0.645 1.00 0.00 C ATOM 402 CD1 PHE A 26 12.222 -2.563 0.038 1.00 0.00 C ATOM 403 CD2 PHE A 26 11.618 -3.658 -1.988 1.00 0.00 C ATOM 404 CE1 PHE A 26 12.157 -1.339 -0.600 1.00 0.00 C ATOM 405 CE2 PHE A 26 11.549 -2.437 -2.632 1.00 0.00 C ATOM 406 CZ PHE A 26 11.819 -1.275 -1.937 1.00 0.00 C ATOM 0 H PHE A 26 11.415 -7.310 0.940 1.00 0.00 H new ATOM 0 HA PHE A 26 11.020 -4.616 1.905 1.00 0.00 H new ATOM 0 HB2 PHE A 26 12.965 -5.163 0.563 1.00 0.00 H new ATOM 0 HB3 PHE A 26 11.968 -5.859 -0.699 1.00 0.00 H new ATOM 0 HD1 PHE A 26 12.484 -2.605 1.085 1.00 0.00 H new ATOM 0 HD2 PHE A 26 11.406 -4.563 -2.537 1.00 0.00 H new ATOM 0 HE1 PHE A 26 12.371 -0.433 -0.053 1.00 0.00 H new ATOM 0 HE2 PHE A 26 11.284 -2.392 -3.678 1.00 0.00 H new ATOM 0 HZ PHE A 26 11.766 -0.319 -2.437 1.00 0.00 H new ATOM 416 N GLU A 27 9.128 -5.989 -0.422 1.00 0.00 N ATOM 417 CA GLU A 27 7.885 -5.918 -1.174 1.00 0.00 C ATOM 418 C GLU A 27 6.686 -5.928 -0.256 1.00 0.00 C ATOM 419 O GLU A 27 5.769 -5.160 -0.448 1.00 0.00 O ATOM 420 CB GLU A 27 7.789 -7.051 -2.187 1.00 0.00 C ATOM 421 CG GLU A 27 8.941 -7.078 -3.168 1.00 0.00 C ATOM 422 CD GLU A 27 8.786 -8.130 -4.221 1.00 0.00 C ATOM 423 OE1 GLU A 27 8.994 -9.325 -3.935 1.00 0.00 O ATOM 424 OE2 GLU A 27 8.472 -7.775 -5.373 1.00 0.00 O1- ATOM 0 H GLU A 27 9.675 -6.826 -0.621 1.00 0.00 H new ATOM 0 HA GLU A 27 7.888 -4.973 -1.717 1.00 0.00 H new ATOM 0 HB2 GLU A 27 7.752 -8.002 -1.655 1.00 0.00 H new ATOM 0 HB3 GLU A 27 6.854 -6.957 -2.739 1.00 0.00 H new ATOM 0 HG2 GLU A 27 9.027 -6.102 -3.646 1.00 0.00 H new ATOM 0 HG3 GLU A 27 9.870 -7.249 -2.625 1.00 0.00 H new ATOM 431 N GLU A 28 6.728 -6.760 0.780 1.00 0.00 N ATOM 432 CA GLU A 28 5.642 -6.824 1.769 1.00 0.00 C ATOM 433 C GLU A 28 5.526 -5.528 2.489 1.00 0.00 C ATOM 434 O GLU A 28 4.472 -5.185 2.977 1.00 0.00 O ATOM 435 CB GLU A 28 5.821 -7.964 2.776 1.00 0.00 C ATOM 436 CG GLU A 28 7.041 -7.784 3.648 1.00 0.00 C ATOM 437 CD GLU A 28 7.126 -8.754 4.788 1.00 0.00 C ATOM 438 OE1 GLU A 28 6.535 -8.467 5.845 1.00 0.00 O1- ATOM 439 OE2 GLU A 28 7.802 -9.795 4.678 1.00 0.00 O ATOM 0 H GLU A 28 7.500 -7.402 0.962 1.00 0.00 H new ATOM 0 HA GLU A 28 4.725 -7.025 1.216 1.00 0.00 H new ATOM 0 HB2 GLU A 28 4.935 -8.029 3.407 1.00 0.00 H new ATOM 0 HB3 GLU A 28 5.899 -8.909 2.239 1.00 0.00 H new ATOM 0 HG2 GLU A 28 7.934 -7.886 3.031 1.00 0.00 H new ATOM 0 HG3 GLU A 28 7.043 -6.770 4.047 1.00 0.00 H new ATOM 446 N HIS A 29 6.579 -4.804 2.531 1.00 0.00 N ATOM 447 CA HIS A 29 6.536 -3.565 3.183 1.00 0.00 C ATOM 448 C HIS A 29 5.993 -2.518 2.217 1.00 0.00 C ATOM 449 O HIS A 29 5.151 -1.710 2.589 1.00 0.00 O ATOM 450 CB HIS A 29 7.902 -3.231 3.818 1.00 0.00 C ATOM 451 CG HIS A 29 8.095 -1.850 4.407 1.00 0.00 C ATOM 452 ND1 HIS A 29 8.236 -1.593 5.764 1.00 0.00 N ATOM 453 CD2 HIS A 29 8.364 -0.708 3.796 1.00 0.00 C ATOM 454 CE1 HIS A 29 8.598 -0.293 5.903 1.00 0.00 C ATOM 455 NE2 HIS A 29 8.698 0.305 4.723 1.00 0.00 N ATOM 0 H HIS A 29 7.479 -5.053 2.120 1.00 0.00 H new ATOM 0 HA HIS A 29 5.848 -3.588 4.028 1.00 0.00 H new ATOM 0 HB2 HIS A 29 8.090 -3.959 4.607 1.00 0.00 H new ATOM 0 HB3 HIS A 29 8.669 -3.379 3.058 1.00 0.00 H new ATOM 0 HD1 HIS A 29 8.093 -2.262 6.521 1.00 0.00 H new ATOM 0 HD2 HIS A 29 8.332 -0.568 2.726 1.00 0.00 H new ATOM 0 HE1 HIS A 29 8.781 0.192 6.851 1.00 0.00 H new ATOM 463 N VAL A 30 6.407 -2.606 0.957 1.00 0.00 N ATOM 464 CA VAL A 30 5.927 -1.672 -0.075 1.00 0.00 C ATOM 465 C VAL A 30 4.431 -1.830 -0.273 1.00 0.00 C ATOM 466 O VAL A 30 3.695 -0.870 -0.133 1.00 0.00 O ATOM 467 CB VAL A 30 6.673 -1.863 -1.432 1.00 0.00 C ATOM 468 CG1 VAL A 30 6.183 -0.869 -2.481 1.00 0.00 C ATOM 469 CG2 VAL A 30 8.169 -1.710 -1.242 1.00 0.00 C ATOM 0 H VAL A 30 7.068 -3.306 0.620 1.00 0.00 H new ATOM 0 HA VAL A 30 6.140 -0.662 0.276 1.00 0.00 H new ATOM 0 HB VAL A 30 6.457 -2.871 -1.786 1.00 0.00 H new ATOM 0 HG11 VAL A 30 6.723 -1.029 -3.414 1.00 0.00 H new ATOM 0 HG12 VAL A 30 5.116 -1.014 -2.650 1.00 0.00 H new ATOM 0 HG13 VAL A 30 6.360 0.148 -2.130 1.00 0.00 H new ATOM 0 HG21 VAL A 30 8.673 -1.846 -2.199 1.00 0.00 H new ATOM 0 HG22 VAL A 30 8.387 -0.714 -0.856 1.00 0.00 H new ATOM 0 HG23 VAL A 30 8.524 -2.459 -0.535 1.00 0.00 H new ATOM 479 N GLU A 31 3.994 -3.056 -0.481 1.00 0.00 N ATOM 480 CA GLU A 31 2.586 -3.359 -0.751 1.00 0.00 C ATOM 481 C GLU A 31 1.707 -3.088 0.500 1.00 0.00 C ATOM 482 O GLU A 31 0.483 -3.028 0.408 1.00 0.00 O ATOM 483 CB GLU A 31 2.423 -4.831 -1.163 1.00 0.00 C ATOM 484 CG GLU A 31 3.319 -5.314 -2.307 1.00 0.00 C ATOM 485 CD GLU A 31 3.035 -4.691 -3.654 1.00 0.00 C ATOM 486 OE1 GLU A 31 2.230 -5.277 -4.429 1.00 0.00 O ATOM 487 OE2 GLU A 31 3.672 -3.680 -4.008 1.00 0.00 O1- ATOM 0 H GLU A 31 4.599 -3.877 -0.469 1.00 0.00 H new ATOM 0 HA GLU A 31 2.261 -2.710 -1.564 1.00 0.00 H new ATOM 0 HB2 GLU A 31 2.615 -5.455 -0.290 1.00 0.00 H new ATOM 0 HB3 GLU A 31 1.384 -4.994 -1.449 1.00 0.00 H new ATOM 0 HG2 GLU A 31 4.357 -5.113 -2.043 1.00 0.00 H new ATOM 0 HG3 GLU A 31 3.216 -6.395 -2.396 1.00 0.00 H new ATOM 494 N SER A 32 2.320 -2.959 1.669 1.00 0.00 N ATOM 495 CA SER A 32 1.551 -2.660 2.860 1.00 0.00 C ATOM 496 C SER A 32 1.330 -1.163 3.027 1.00 0.00 C ATOM 497 O SER A 32 0.388 -0.745 3.703 1.00 0.00 O ATOM 498 CB SER A 32 2.155 -3.288 4.103 1.00 0.00 C ATOM 499 OG SER A 32 2.172 -4.711 3.980 1.00 0.00 O ATOM 0 H SER A 32 3.325 -3.055 1.813 1.00 0.00 H new ATOM 0 HA SER A 32 0.570 -3.115 2.727 1.00 0.00 H new ATOM 0 HB2 SER A 32 3.169 -2.917 4.250 1.00 0.00 H new ATOM 0 HB3 SER A 32 1.579 -2.999 4.982 1.00 0.00 H new ATOM 0 HG SER A 32 2.854 -4.975 3.327 1.00 0.00 H new ATOM 505 N HIS A 33 2.209 -0.345 2.437 1.00 0.00 N ATOM 506 CA HIS A 33 1.950 1.100 2.396 1.00 0.00 C ATOM 507 C HIS A 33 0.781 1.406 1.514 1.00 0.00 C ATOM 508 O HIS A 33 0.092 2.428 1.679 1.00 0.00 O ATOM 509 CB HIS A 33 3.158 1.883 1.950 1.00 0.00 C ATOM 510 CG HIS A 33 4.174 2.050 3.015 1.00 0.00 C ATOM 511 ND1 HIS A 33 5.070 1.175 3.495 1.00 0.00 N flip ATOM 512 CD2 HIS A 33 4.312 3.190 3.767 1.00 0.00 C flip ATOM 513 CE1 HIS A 33 5.771 1.747 4.535 1.00 0.00 C flip ATOM 514 NE2 HIS A 33 5.271 2.960 4.669 1.00 0.00 N flip ATOM 0 H HIS A 33 3.078 -0.644 1.995 1.00 0.00 H new ATOM 0 HA HIS A 33 1.717 1.409 3.415 1.00 0.00 H new ATOM 0 HB2 HIS A 33 3.614 1.379 1.098 1.00 0.00 H new ATOM 0 HB3 HIS A 33 2.838 2.866 1.605 1.00 0.00 H new ATOM 0 HD1 HIS A 33 5.212 0.228 3.143 1.00 0.00 H new ATOM 0 HD2 HIS A 33 3.749 4.104 3.651 1.00 0.00 H new ATOM 0 HE1 HIS A 33 6.562 1.297 5.117 1.00 0.00 H new ATOM 522 N TRP A 34 0.576 0.555 0.568 1.00 0.00 N ATOM 523 CA TRP A 34 -0.483 0.614 -0.272 1.00 0.00 C ATOM 524 C TRP A 34 -1.745 0.228 0.495 1.00 0.00 C ATOM 525 O TRP A 34 -1.797 -0.794 1.185 1.00 0.00 O ATOM 526 CB TRP A 34 -0.203 -0.349 -1.363 1.00 0.00 C ATOM 527 CG TRP A 34 0.951 -0.069 -2.204 1.00 0.00 C ATOM 528 CD1 TRP A 34 2.030 0.685 -1.969 1.00 0.00 C ATOM 529 CD2 TRP A 34 1.126 -0.640 -3.420 1.00 0.00 C ATOM 530 NE1 TRP A 34 2.831 0.635 -3.026 1.00 0.00 N ATOM 531 CE2 TRP A 34 2.293 -0.183 -3.954 1.00 0.00 C ATOM 532 CE3 TRP A 34 0.360 -1.482 -4.086 1.00 0.00 C ATOM 533 CZ2 TRP A 34 2.734 -0.568 -5.208 1.00 0.00 C ATOM 534 CZ3 TRP A 34 0.740 -1.905 -5.327 1.00 0.00 C ATOM 535 CH2 TRP A 34 1.928 -1.442 -5.889 1.00 0.00 C ATOM 0 H TRP A 34 1.200 -0.230 0.382 1.00 0.00 H new ATOM 0 HA TRP A 34 -0.636 1.613 -0.681 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -0.069 -1.336 -0.919 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -1.084 -0.404 -2.002 1.00 0.00 H new ATOM 0 HD1 TRP A 34 2.219 1.244 -1.065 1.00 0.00 H new ATOM 0 HE1 TRP A 34 3.714 1.136 -3.122 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -0.564 -1.835 -3.652 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 3.660 -0.201 -5.626 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 0.119 -2.599 -5.874 1.00 0.00 H new ATOM 0 HH2 TRP A 34 2.217 -1.776 -6.874 1.00 0.00 H new ATOM 546 N LYS A 35 -2.719 1.062 0.383 1.00 0.00 N ATOM 547 CA LYS A 35 -3.964 0.925 1.076 1.00 0.00 C ATOM 548 C LYS A 35 -4.798 -0.118 0.413 1.00 0.00 C ATOM 549 O LYS A 35 -5.369 0.081 -0.641 1.00 0.00 O ATOM 550 CB LYS A 35 -4.710 2.266 1.199 1.00 0.00 C ATOM 551 CG LYS A 35 -3.850 3.451 1.667 1.00 0.00 C ATOM 552 CD LYS A 35 -3.214 3.216 3.032 1.00 0.00 C ATOM 553 CE LYS A 35 -2.342 4.401 3.462 1.00 0.00 C ATOM 554 NZ LYS A 35 -3.120 5.661 3.623 1.00 0.00 N1+ ATOM 0 H LYS A 35 -2.675 1.889 -0.213 1.00 0.00 H new ATOM 0 HA LYS A 35 -3.755 0.604 2.096 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -5.144 2.513 0.230 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -5.538 2.140 1.897 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -3.066 3.637 0.933 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -4.467 4.348 1.708 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -3.995 3.051 3.774 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -2.608 2.311 3.000 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -1.849 4.161 4.404 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -1.557 4.556 2.722 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -2.507 6.398 4.027 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -3.471 5.973 2.695 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -3.925 5.493 4.259 1.00 0.00 H new ATOM 568 N VAL A 36 -4.844 -1.204 1.049 1.00 0.00 N ATOM 569 CA VAL A 36 -5.490 -2.371 0.566 1.00 0.00 C ATOM 570 C VAL A 36 -6.929 -2.472 1.071 1.00 0.00 C ATOM 571 O VAL A 36 -7.200 -2.443 2.278 1.00 0.00 O ATOM 572 CB VAL A 36 -4.650 -3.607 0.959 1.00 0.00 C ATOM 573 CG1 VAL A 36 -4.413 -3.674 2.463 1.00 0.00 C ATOM 574 CG2 VAL A 36 -5.229 -4.898 0.410 1.00 0.00 C ATOM 0 H VAL A 36 -4.417 -1.327 1.967 1.00 0.00 H new ATOM 0 HA VAL A 36 -5.557 -2.320 -0.521 1.00 0.00 H new ATOM 0 HB VAL A 36 -3.674 -3.487 0.489 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -3.819 -4.557 2.699 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -3.880 -2.780 2.787 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -5.371 -3.733 2.980 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -4.602 -5.736 0.714 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -6.237 -5.039 0.799 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -5.264 -4.847 -0.678 1.00 0.00 H new ATOM 584 N CYS A 37 -7.848 -2.574 0.132 1.00 0.00 N ATOM 585 CA CYS A 37 -9.212 -2.627 0.420 1.00 0.00 C ATOM 586 C CYS A 37 -9.572 -4.011 0.913 1.00 0.00 C ATOM 587 O CYS A 37 -9.226 -5.000 0.268 1.00 0.00 O ATOM 588 CB CYS A 37 -9.994 -2.281 -0.821 1.00 0.00 C ATOM 589 SG CYS A 37 -11.745 -2.545 -0.629 1.00 0.00 S ATOM 0 H CYS A 37 -7.632 -2.621 -0.864 1.00 0.00 H new ATOM 0 HA CYS A 37 -9.457 -1.908 1.202 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -9.815 -1.237 -1.079 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -9.630 -2.882 -1.654 1.00 0.00 H new ATOM 0 HG CYS A 37 -12.282 -2.756 -1.794 1.00 0.00 H new ATOM 594 N PRO A 38 -10.322 -4.093 2.015 1.00 0.00 N ATOM 595 CA PRO A 38 -10.662 -5.362 2.650 1.00 0.00 C ATOM 596 C PRO A 38 -11.473 -6.286 1.741 1.00 0.00 C ATOM 597 O PRO A 38 -11.263 -7.495 1.729 1.00 0.00 O ATOM 598 CB PRO A 38 -11.494 -4.942 3.868 1.00 0.00 C ATOM 599 CG PRO A 38 -11.985 -3.573 3.556 1.00 0.00 C ATOM 600 CD PRO A 38 -10.922 -2.942 2.723 1.00 0.00 C ATOM 0 HA PRO A 38 -9.769 -5.935 2.900 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -12.324 -5.629 4.033 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -10.891 -4.946 4.776 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -12.933 -3.610 3.019 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -12.158 -3.002 4.468 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -11.336 -2.212 2.027 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -10.188 -2.418 3.335 1.00 0.00 H new ATOM 608 N MET A 39 -12.366 -5.711 0.952 1.00 0.00 N ATOM 609 CA MET A 39 -13.237 -6.494 0.147 1.00 0.00 C ATOM 610 C MET A 39 -12.791 -6.528 -1.312 1.00 0.00 C ATOM 611 O MET A 39 -13.307 -7.299 -2.104 1.00 0.00 O ATOM 612 CB MET A 39 -14.636 -5.943 0.256 1.00 0.00 C ATOM 613 CG MET A 39 -15.678 -6.914 -0.233 1.00 0.00 C ATOM 614 SD MET A 39 -17.373 -6.405 0.103 1.00 0.00 S ATOM 615 CE MET A 39 -17.473 -4.947 -0.887 1.00 0.00 C ATOM 0 H MET A 39 -12.493 -4.703 0.864 1.00 0.00 H new ATOM 0 HA MET A 39 -13.211 -7.521 0.511 1.00 0.00 H new ATOM 0 HB2 MET A 39 -14.842 -5.687 1.295 1.00 0.00 H new ATOM 0 HB3 MET A 39 -14.705 -5.020 -0.320 1.00 0.00 H new ATOM 0 HG2 MET A 39 -15.557 -7.049 -1.308 1.00 0.00 H new ATOM 0 HG3 MET A 39 -15.502 -7.884 0.232 1.00 0.00 H new ATOM 0 HE1 MET A 39 -18.513 -4.628 -0.961 1.00 0.00 H new ATOM 0 HE2 MET A 39 -16.882 -4.154 -0.428 1.00 0.00 H new ATOM 0 HE3 MET A 39 -17.086 -5.157 -1.884 1.00 0.00 H new ATOM 625 N CYS A 40 -11.845 -5.689 -1.677 1.00 0.00 N ATOM 626 CA CYS A 40 -11.402 -5.681 -3.056 1.00 0.00 C ATOM 627 C CYS A 40 -10.031 -6.328 -3.217 1.00 0.00 C ATOM 628 O CYS A 40 -9.705 -6.846 -4.284 1.00 0.00 O ATOM 629 CB CYS A 40 -11.346 -4.268 -3.552 1.00 0.00 C ATOM 630 SG CYS A 40 -12.869 -3.446 -3.893 1.00 0.00 S ATOM 0 H CYS A 40 -11.380 -5.023 -1.061 1.00 0.00 H new ATOM 0 HA CYS A 40 -12.116 -6.262 -3.640 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -10.806 -3.676 -2.813 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -10.750 -4.258 -4.465 1.00 0.00 H new ATOM 0 HG CYS A 40 -12.796 -2.212 -3.490 1.00 0.00 H new ATOM 635 N SER A 41 -9.223 -6.259 -2.154 1.00 0.00 N ATOM 636 CA SER A 41 -7.850 -6.753 -2.147 1.00 0.00 C ATOM 637 C SER A 41 -6.984 -5.971 -3.154 1.00 0.00 C ATOM 638 O SER A 41 -5.933 -6.429 -3.619 1.00 0.00 O ATOM 639 CB SER A 41 -7.824 -8.261 -2.369 1.00 0.00 C ATOM 640 OG SER A 41 -8.567 -8.913 -1.340 1.00 0.00 O ATOM 0 H SER A 41 -9.512 -5.852 -1.264 1.00 0.00 H new ATOM 0 HA SER A 41 -7.408 -6.578 -1.166 1.00 0.00 H new ATOM 0 HB2 SER A 41 -8.247 -8.502 -3.344 1.00 0.00 H new ATOM 0 HB3 SER A 41 -6.795 -8.620 -2.371 1.00 0.00 H new ATOM 0 HG SER A 41 -8.549 -9.882 -1.487 1.00 0.00 H new ATOM 646 N GLU A 42 -7.420 -4.757 -3.422 1.00 0.00 N ATOM 647 CA GLU A 42 -6.774 -3.861 -4.232 1.00 0.00 C ATOM 648 C GLU A 42 -6.179 -2.851 -3.366 1.00 0.00 C ATOM 649 O GLU A 42 -6.795 -2.363 -2.417 1.00 0.00 O ATOM 650 CB GLU A 42 -7.705 -3.252 -5.237 1.00 0.00 C ATOM 651 CG GLU A 42 -8.033 -4.190 -6.354 1.00 0.00 C ATOM 652 CD GLU A 42 -8.942 -3.584 -7.380 1.00 0.00 C ATOM 653 OE1 GLU A 42 -8.507 -2.653 -8.101 1.00 0.00 O1- ATOM 654 OE2 GLU A 42 -10.101 -4.023 -7.493 1.00 0.00 O ATOM 0 H GLU A 42 -8.290 -4.390 -3.036 1.00 0.00 H new ATOM 0 HA GLU A 42 -6.001 -4.364 -4.814 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -8.626 -2.950 -4.738 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -7.253 -2.349 -5.646 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -7.109 -4.508 -6.837 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -8.502 -5.084 -5.944 1.00 0.00 H new ATOM 661 N GLN A 43 -5.014 -2.628 -3.659 1.00 0.00 N ATOM 662 CA GLN A 43 -4.125 -1.787 -2.937 1.00 0.00 C ATOM 663 C GLN A 43 -3.964 -0.469 -3.681 1.00 0.00 C ATOM 664 O GLN A 43 -3.655 -0.445 -4.870 1.00 0.00 O ATOM 665 CB GLN A 43 -2.815 -2.537 -2.893 1.00 0.00 C ATOM 666 CG GLN A 43 -2.924 -3.922 -2.269 1.00 0.00 C ATOM 667 CD GLN A 43 -1.621 -4.674 -2.267 1.00 0.00 C ATOM 668 OE1 GLN A 43 -0.566 -4.096 -2.219 1.00 0.00 O ATOM 669 NE2 GLN A 43 -1.694 -5.980 -2.301 1.00 0.00 N ATOM 0 H GLN A 43 -4.575 -3.047 -4.479 1.00 0.00 H new ATOM 0 HA GLN A 43 -4.485 -1.556 -1.934 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -2.428 -2.634 -3.907 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -2.089 -1.950 -2.330 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -3.282 -3.825 -1.244 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -3.670 -4.501 -2.813 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -2.604 -6.439 -2.341 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -0.841 -6.539 -2.287 1.00 0.00 H new ATOM 678 N PHE A 44 -4.193 0.584 -2.982 1.00 0.00 N ATOM 679 CA PHE A 44 -4.106 1.934 -3.480 1.00 0.00 C ATOM 680 C PHE A 44 -2.805 2.549 -3.009 1.00 0.00 C ATOM 681 O PHE A 44 -2.242 2.072 -2.060 1.00 0.00 O ATOM 682 CB PHE A 44 -5.299 2.740 -2.939 1.00 0.00 C ATOM 683 CG PHE A 44 -6.625 2.361 -3.547 1.00 0.00 C ATOM 684 CD1 PHE A 44 -7.271 1.193 -3.176 1.00 0.00 C ATOM 685 CD2 PHE A 44 -7.210 3.162 -4.509 1.00 0.00 C ATOM 686 CE1 PHE A 44 -8.469 0.837 -3.746 1.00 0.00 C ATOM 687 CE2 PHE A 44 -8.410 2.809 -5.087 1.00 0.00 C ATOM 688 CZ PHE A 44 -9.041 1.648 -4.706 1.00 0.00 C ATOM 0 H PHE A 44 -4.460 0.539 -1.999 1.00 0.00 H new ATOM 0 HA PHE A 44 -4.131 1.941 -4.570 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -5.355 2.605 -1.859 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -5.119 3.800 -3.119 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -6.826 0.553 -2.428 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -6.721 4.076 -4.812 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -8.962 -0.075 -3.444 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -8.855 3.444 -5.839 1.00 0.00 H new ATOM 0 HZ PHE A 44 -9.982 1.371 -5.157 1.00 0.00 H new ATOM 698 N PRO A 45 -2.304 3.605 -3.644 1.00 0.00 N ATOM 699 CA PRO A 45 -1.038 4.230 -3.233 1.00 0.00 C ATOM 700 C PRO A 45 -1.128 4.833 -1.810 1.00 0.00 C ATOM 701 O PRO A 45 -2.228 5.060 -1.292 1.00 0.00 O ATOM 702 CB PRO A 45 -0.854 5.352 -4.266 1.00 0.00 C ATOM 703 CG PRO A 45 -2.225 5.617 -4.783 1.00 0.00 C ATOM 704 CD PRO A 45 -2.899 4.286 -4.805 1.00 0.00 C ATOM 0 HA PRO A 45 -0.216 3.515 -3.199 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -0.423 6.244 -3.810 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -0.181 5.047 -5.067 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -2.759 6.318 -4.142 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -2.192 6.058 -5.779 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -3.981 4.378 -4.710 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -2.705 3.749 -5.733 1.00 0.00 H new ATOM 712 N PRO A 46 0.020 5.138 -1.164 1.00 0.00 N ATOM 713 CA PRO A 46 0.047 5.753 0.184 1.00 0.00 C ATOM 714 C PRO A 46 -0.515 7.174 0.150 1.00 0.00 C ATOM 715 O PRO A 46 -0.816 7.769 1.181 1.00 0.00 O ATOM 716 CB PRO A 46 1.534 5.789 0.530 1.00 0.00 C ATOM 717 CG PRO A 46 2.204 5.804 -0.789 1.00 0.00 C ATOM 718 CD PRO A 46 1.383 4.906 -1.672 1.00 0.00 C ATOM 0 HA PRO A 46 -0.555 5.202 0.906 1.00 0.00 H new ATOM 0 HB2 PRO A 46 1.787 6.672 1.117 1.00 0.00 H new ATOM 0 HB3 PRO A 46 1.829 4.920 1.118 1.00 0.00 H new ATOM 0 HG2 PRO A 46 2.250 6.815 -1.193 1.00 0.00 H new ATOM 0 HG3 PRO A 46 3.230 5.445 -0.711 1.00 0.00 H new ATOM 0 HD2 PRO A 46 1.477 5.173 -2.725 1.00 0.00 H new ATOM 0 HD3 PRO A 46 1.680 3.861 -1.580 1.00 0.00 H new ATOM 726 N ASP A 47 -0.668 7.687 -1.064 1.00 0.00 N ATOM 727 CA ASP A 47 -1.243 9.000 -1.320 1.00 0.00 C ATOM 728 C ASP A 47 -2.730 8.975 -1.047 1.00 0.00 C ATOM 729 O ASP A 47 -3.361 10.014 -0.923 1.00 0.00 O ATOM 730 CB ASP A 47 -1.031 9.411 -2.787 1.00 0.00 C ATOM 731 CG ASP A 47 0.410 9.624 -3.160 1.00 0.00 C ATOM 732 OD1 ASP A 47 1.083 8.660 -3.576 1.00 0.00 O ATOM 733 OD2 ASP A 47 0.890 10.774 -3.069 1.00 0.00 O1- ATOM 0 H ASP A 47 -0.391 7.193 -1.913 1.00 0.00 H new ATOM 0 HA ASP A 47 -0.748 9.715 -0.664 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -1.453 8.642 -3.434 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -1.585 10.329 -2.980 1.00 0.00 H new ATOM 738 N TYR A 48 -3.286 7.780 -0.964 1.00 0.00 N ATOM 739 CA TYR A 48 -4.660 7.595 -0.725 1.00 0.00 C ATOM 740 C TYR A 48 -4.945 7.794 0.736 1.00 0.00 C ATOM 741 O TYR A 48 -4.462 7.045 1.615 1.00 0.00 O ATOM 742 CB TYR A 48 -5.110 6.222 -1.168 1.00 0.00 C ATOM 743 CG TYR A 48 -6.321 6.260 -2.047 1.00 0.00 C ATOM 744 CD1 TYR A 48 -6.207 6.625 -3.380 1.00 0.00 C ATOM 745 CD2 TYR A 48 -7.574 5.955 -1.553 1.00 0.00 C ATOM 746 CE1 TYR A 48 -7.310 6.678 -4.199 1.00 0.00 C ATOM 747 CE2 TYR A 48 -8.687 6.002 -2.363 1.00 0.00 C ATOM 748 CZ TYR A 48 -8.552 6.364 -3.687 1.00 0.00 C ATOM 749 OH TYR A 48 -9.662 6.418 -4.498 1.00 0.00 O ATOM 0 H TYR A 48 -2.764 6.910 -1.066 1.00 0.00 H new ATOM 0 HA TYR A 48 -5.217 8.330 -1.306 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -4.295 5.733 -1.702 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -5.325 5.615 -0.289 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -5.235 6.872 -3.782 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -7.683 5.675 -0.516 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -7.205 6.963 -5.235 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -9.660 5.757 -1.964 1.00 0.00 H new ATOM 0 HH TYR A 48 -10.456 6.166 -3.982 1.00 0.00 H new ATOM 759 N ASP A 49 -5.676 8.819 0.967 1.00 0.00 N ATOM 760 CA ASP A 49 -6.126 9.255 2.253 1.00 0.00 C ATOM 761 C ASP A 49 -7.053 8.214 2.788 1.00 0.00 C ATOM 762 O ASP A 49 -7.753 7.548 2.027 1.00 0.00 O ATOM 763 CB ASP A 49 -6.927 10.555 2.105 1.00 0.00 C ATOM 764 CG ASP A 49 -7.151 11.305 3.421 1.00 0.00 C ATOM 765 OD1 ASP A 49 -7.811 10.768 4.334 1.00 0.00 O1- ATOM 766 OD2 ASP A 49 -6.657 12.427 3.566 1.00 0.00 O ATOM 0 H ASP A 49 -6.004 9.425 0.215 1.00 0.00 H new ATOM 0 HA ASP A 49 -5.271 9.415 2.910 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -6.406 11.212 1.409 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -7.896 10.324 1.662 1.00 0.00 H new ATOM 771 N GLN A 50 -7.091 8.111 4.061 1.00 0.00 N ATOM 772 CA GLN A 50 -7.931 7.146 4.732 1.00 0.00 C ATOM 773 C GLN A 50 -9.397 7.473 4.479 1.00 0.00 C ATOM 774 O GLN A 50 -10.197 6.594 4.253 1.00 0.00 O ATOM 775 CB GLN A 50 -7.576 7.046 6.243 1.00 0.00 C ATOM 776 CG GLN A 50 -8.078 8.148 7.191 1.00 0.00 C ATOM 777 CD GLN A 50 -9.535 7.979 7.664 1.00 0.00 C ATOM 778 OE1 GLN A 50 -10.011 6.761 7.765 1.00 0.00 O flip ATOM 779 NE2 GLN A 50 -10.226 8.955 7.936 1.00 0.00 N flip ATOM 0 H GLN A 50 -6.540 8.693 4.691 1.00 0.00 H new ATOM 0 HA GLN A 50 -7.746 6.154 4.319 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -7.958 6.094 6.611 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -6.490 7.007 6.326 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -7.428 8.179 8.066 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -7.983 9.111 6.689 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -9.838 9.894 7.851 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -11.189 8.827 8.247 1.00 0.00 H new ATOM 788 N GLN A 51 -9.690 8.756 4.428 1.00 0.00 N ATOM 789 CA GLN A 51 -11.034 9.277 4.177 1.00 0.00 C ATOM 790 C GLN A 51 -11.448 8.959 2.755 1.00 0.00 C ATOM 791 O GLN A 51 -12.571 8.541 2.505 1.00 0.00 O ATOM 792 CB GLN A 51 -11.056 10.791 4.381 1.00 0.00 C ATOM 793 CG GLN A 51 -10.672 11.231 5.778 1.00 0.00 C ATOM 794 CD GLN A 51 -10.445 12.715 5.877 1.00 0.00 C ATOM 795 OE1 GLN A 51 -11.365 13.492 6.163 1.00 0.00 O ATOM 796 NE2 GLN A 51 -9.237 13.128 5.614 1.00 0.00 N ATOM 0 H GLN A 51 -8.992 9.487 4.562 1.00 0.00 H new ATOM 0 HA GLN A 51 -11.729 8.809 4.875 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -10.376 11.253 3.666 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -12.056 11.163 4.156 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -11.458 10.940 6.475 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -9.766 10.708 6.083 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -8.507 12.454 5.383 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -9.022 14.125 5.640 1.00 0.00 H new ATOM 805 N VAL A 52 -10.513 9.127 1.838 1.00 0.00 N ATOM 806 CA VAL A 52 -10.740 8.857 0.423 1.00 0.00 C ATOM 807 C VAL A 52 -10.901 7.348 0.221 1.00 0.00 C ATOM 808 O VAL A 52 -11.722 6.888 -0.578 1.00 0.00 O ATOM 809 CB VAL A 52 -9.561 9.418 -0.432 1.00 0.00 C ATOM 810 CG1 VAL A 52 -9.713 9.113 -1.897 1.00 0.00 C ATOM 811 CG2 VAL A 52 -9.462 10.904 -0.276 1.00 0.00 C ATOM 0 H VAL A 52 -9.571 9.455 2.050 1.00 0.00 H new ATOM 0 HA VAL A 52 -11.652 9.356 0.094 1.00 0.00 H new ATOM 0 HB VAL A 52 -8.660 8.927 -0.065 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -8.866 9.526 -2.444 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -9.747 8.033 -2.042 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -10.636 9.558 -2.267 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -8.635 11.279 -0.879 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -10.391 11.367 -0.607 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -9.288 11.149 0.772 1.00 0.00 H new ATOM 821 N PHE A 53 -10.144 6.601 0.999 1.00 0.00 N ATOM 822 CA PHE A 53 -10.191 5.154 1.012 1.00 0.00 C ATOM 823 C PHE A 53 -11.554 4.697 1.515 1.00 0.00 C ATOM 824 O PHE A 53 -12.150 3.771 0.962 1.00 0.00 O ATOM 825 CB PHE A 53 -9.062 4.630 1.907 1.00 0.00 C ATOM 826 CG PHE A 53 -8.958 3.142 2.028 1.00 0.00 C ATOM 827 CD1 PHE A 53 -8.397 2.388 1.016 1.00 0.00 C ATOM 828 CD2 PHE A 53 -9.390 2.505 3.175 1.00 0.00 C ATOM 829 CE1 PHE A 53 -8.271 1.025 1.151 1.00 0.00 C ATOM 830 CE2 PHE A 53 -9.273 1.146 3.313 1.00 0.00 C ATOM 831 CZ PHE A 53 -8.710 0.406 2.304 1.00 0.00 C ATOM 0 H PHE A 53 -9.465 6.991 1.653 1.00 0.00 H new ATOM 0 HA PHE A 53 -10.051 4.757 0.007 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -8.115 5.011 1.524 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -9.193 5.048 2.905 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -8.055 2.872 0.113 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -9.826 3.086 3.974 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -7.830 0.441 0.357 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -9.622 0.660 4.212 1.00 0.00 H new ATOM 0 HZ PHE A 53 -8.610 -0.664 2.412 1.00 0.00 H new ATOM 841 N GLU A 54 -12.062 5.388 2.541 1.00 0.00 N ATOM 842 CA GLU A 54 -13.381 5.099 3.091 1.00 0.00 C ATOM 843 C GLU A 54 -14.438 5.255 2.031 1.00 0.00 C ATOM 844 O GLU A 54 -15.318 4.418 1.908 1.00 0.00 O ATOM 845 CB GLU A 54 -13.704 6.009 4.261 1.00 0.00 C ATOM 846 CG GLU A 54 -12.823 5.802 5.460 1.00 0.00 C ATOM 847 CD GLU A 54 -12.965 4.432 6.054 1.00 0.00 C ATOM 848 OE1 GLU A 54 -13.894 4.227 6.863 1.00 0.00 O ATOM 849 OE2 GLU A 54 -12.162 3.538 5.742 1.00 0.00 O1- ATOM 0 H GLU A 54 -11.574 6.154 3.006 1.00 0.00 H new ATOM 0 HA GLU A 54 -13.369 4.068 3.446 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -13.619 7.046 3.935 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -14.742 5.851 4.554 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -11.784 5.963 5.174 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -13.065 6.548 6.217 1.00 0.00 H new ATOM 856 N ARG A 55 -14.316 6.311 1.233 1.00 0.00 N ATOM 857 CA ARG A 55 -15.269 6.568 0.156 1.00 0.00 C ATOM 858 C ARG A 55 -15.304 5.430 -0.820 1.00 0.00 C ATOM 859 O ARG A 55 -16.379 5.002 -1.228 1.00 0.00 O ATOM 860 CB ARG A 55 -15.011 7.896 -0.557 1.00 0.00 C ATOM 861 CG ARG A 55 -15.720 9.097 0.061 1.00 0.00 C ATOM 862 CD ARG A 55 -15.336 9.319 1.507 1.00 0.00 C ATOM 863 NE ARG A 55 -16.087 10.415 2.095 1.00 0.00 N ATOM 864 CZ ARG A 55 -15.861 10.967 3.282 1.00 0.00 C ATOM 865 NH1 ARG A 55 -14.856 10.546 4.043 1.00 0.00 N1+ ATOM 866 NH2 ARG A 55 -16.646 11.941 3.700 1.00 0.00 N ATOM 0 H ARG A 55 -13.569 7.002 1.310 1.00 0.00 H new ATOM 0 HA ARG A 55 -16.250 6.650 0.623 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -13.938 8.088 -0.563 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -15.324 7.802 -1.597 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -15.482 9.991 -0.516 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -16.798 8.952 -0.007 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -15.515 8.407 2.076 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -14.269 9.531 1.573 1.00 0.00 H new ATOM 0 HE ARG A 55 -16.858 10.795 1.546 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -14.250 9.793 3.717 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -14.690 10.976 4.953 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -17.416 12.262 3.114 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -16.483 12.373 4.610 1.00 0.00 H new ATOM 880 N HIS A 56 -14.132 4.918 -1.159 1.00 0.00 N ATOM 881 CA HIS A 56 -14.034 3.759 -2.017 1.00 0.00 C ATOM 882 C HIS A 56 -14.730 2.571 -1.383 1.00 0.00 C ATOM 883 O HIS A 56 -15.678 2.049 -1.948 1.00 0.00 O ATOM 884 CB HIS A 56 -12.553 3.420 -2.352 1.00 0.00 C ATOM 885 CG HIS A 56 -12.325 2.012 -2.888 1.00 0.00 C ATOM 886 ND1 HIS A 56 -12.675 1.580 -4.152 1.00 0.00 N ATOM 887 CD2 HIS A 56 -11.792 0.936 -2.267 1.00 0.00 C ATOM 888 CE1 HIS A 56 -12.364 0.270 -4.239 1.00 0.00 C ATOM 889 NE2 HIS A 56 -11.822 -0.169 -3.110 1.00 0.00 N ATOM 0 H HIS A 56 -13.235 5.292 -0.849 1.00 0.00 H new ATOM 0 HA HIS A 56 -14.535 3.994 -2.956 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -12.188 4.137 -3.088 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -11.952 3.553 -1.452 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -13.094 2.149 -4.888 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -11.399 0.935 -1.261 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -12.534 -0.341 -5.113 1.00 0.00 H new ATOM 897 N VAL A 57 -14.333 2.246 -0.170 1.00 0.00 N ATOM 898 CA VAL A 57 -14.775 1.027 0.494 1.00 0.00 C ATOM 899 C VAL A 57 -16.269 1.060 0.706 1.00 0.00 C ATOM 900 O VAL A 57 -16.992 0.122 0.408 1.00 0.00 O ATOM 901 CB VAL A 57 -14.033 0.827 1.850 1.00 0.00 C ATOM 902 CG1 VAL A 57 -14.548 -0.393 2.597 1.00 0.00 C ATOM 903 CG2 VAL A 57 -12.545 0.682 1.603 1.00 0.00 C ATOM 0 H VAL A 57 -13.696 2.815 0.387 1.00 0.00 H new ATOM 0 HA VAL A 57 -14.531 0.181 -0.149 1.00 0.00 H new ATOM 0 HB VAL A 57 -14.224 1.705 2.468 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -14.007 -0.499 3.537 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -15.612 -0.272 2.802 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -14.395 -1.284 1.988 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -12.030 0.542 2.554 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -12.365 -0.181 0.963 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -12.168 1.581 1.115 1.00 0.00 H new ATOM 913 N GLN A 58 -16.729 2.175 1.112 1.00 0.00 N ATOM 914 CA GLN A 58 -18.094 2.340 1.426 1.00 0.00 C ATOM 915 C GLN A 58 -19.012 2.372 0.202 1.00 0.00 C ATOM 916 O GLN A 58 -20.200 2.208 0.351 1.00 0.00 O ATOM 917 CB GLN A 58 -18.294 3.521 2.336 1.00 0.00 C ATOM 918 CG GLN A 58 -17.816 3.278 3.761 1.00 0.00 C ATOM 919 CD GLN A 58 -18.535 2.113 4.425 1.00 0.00 C ATOM 920 OE1 GLN A 58 -17.989 0.927 4.305 1.00 0.00 O flip ATOM 921 NE2 GLN A 58 -19.583 2.287 5.048 1.00 0.00 N flip ATOM 0 H GLN A 58 -16.162 3.014 1.239 1.00 0.00 H new ATOM 0 HA GLN A 58 -18.399 1.445 1.968 1.00 0.00 H new ATOM 0 HB2 GLN A 58 -17.764 4.380 1.925 1.00 0.00 H new ATOM 0 HB3 GLN A 58 -19.353 3.779 2.356 1.00 0.00 H new ATOM 0 HG2 GLN A 58 -16.744 3.082 3.753 1.00 0.00 H new ATOM 0 HG3 GLN A 58 -17.971 4.181 4.352 1.00 0.00 H new ATOM 0 HE21 GLN A 58 -19.982 3.223 5.123 1.00 0.00 H new ATOM 0 HE22 GLN A 58 -20.052 1.496 5.489 1.00 0.00 H new