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 35 LYS NZ :NH3+ 178:sc= -0.032 (180deg=-0.0477) USER MOD Set 1.2: A 50 GLN :FLIP amide:sc= -0.285 F(o=-1.3,f=-0.32) USER MOD Set 2.1: A 37 CYS SG : rot -153:sc= -0.53 USER MOD Set 2.2: A 40 CYS SG : rot 145:sc= 0.978 USER MOD Set 2.3: A 56 HIS : no HE2:sc= 0.117 K(o=0.57,f=0.034) USER MOD Set 3.1: A 10 CYS SG : rot -156:sc= 1.51 USER MOD Set 3.2: A 13 CYS SG : rot 22:sc= 0.842 USER MOD Set 3.3: A 29 HIS : no HD1:sc= -0.962 K(o=0.59,f=-2.2) USER MOD Set 3.4: A 33 HIS :FLIP no HE2:sc= -0.8! C(o=-11!,f=0.59!) USER MOD Single : A 7 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 8 LYS NZ :NH3+ 167:sc= 2.14 (180deg=1.72) USER MOD Single : A 9 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00318) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN :FLIP amide:sc= -0.274 F(o=-0.8,f=-0.27) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= -0.594 X(o=-0.59,f=-0.25) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -133:sc= -0.0732 (180deg=-0.428) USER MOD Single : A 32 SER OG : rot 107:sc= 1.24 USER MOD Single : A 39 MET CE :methyl -168:sc= -0.0265 (180deg=-0.342) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 43 GLN : amide:sc= -0.397 X(o=-0.4,f=-0.00034) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 GLN : amide:sc= 0.702 K(o=0.7,f=-7!) USER MOD Single : A 58 GLN : amide:sc= -0.693 X(o=-0.69,f=-0.39) USER MOD ----------------------------------------------------------------- ATOM 86 N HIS A 7 20.547 0.824 -3.778 1.00 0.00 N ATOM 87 CA HIS A 7 19.287 1.031 -4.415 1.00 0.00 C ATOM 88 C HIS A 7 18.159 0.091 -4.005 1.00 0.00 C ATOM 89 O HIS A 7 17.045 0.159 -4.557 1.00 0.00 O ATOM 90 CB HIS A 7 19.387 1.266 -5.923 1.00 0.00 C ATOM 91 CG HIS A 7 19.905 2.632 -6.257 1.00 0.00 C ATOM 92 ND1 HIS A 7 21.186 2.904 -6.686 1.00 0.00 N ATOM 93 CD2 HIS A 7 19.275 3.829 -6.190 1.00 0.00 C ATOM 94 CE1 HIS A 7 21.294 4.225 -6.854 1.00 0.00 C ATOM 95 NE2 HIS A 7 20.154 4.835 -6.566 1.00 0.00 N ATOM 0 HA HIS A 7 18.961 1.981 -3.992 1.00 0.00 H new ATOM 0 HB2 HIS A 7 20.043 0.515 -6.362 1.00 0.00 H new ATOM 0 HB3 HIS A 7 18.404 1.133 -6.374 1.00 0.00 H new ATOM 0 HD2 HIS A 7 18.248 3.978 -5.890 1.00 0.00 H new ATOM 0 HE1 HIS A 7 22.192 4.729 -7.181 1.00 0.00 H new ATOM 0 HE2 HIS A 7 19.962 5.836 -6.611 1.00 0.00 H new ATOM 103 N LYS A 8 18.421 -0.746 -3.032 1.00 0.00 N ATOM 104 CA LYS A 8 17.394 -1.578 -2.452 1.00 0.00 C ATOM 105 C LYS A 8 16.663 -0.734 -1.427 1.00 0.00 C ATOM 106 O LYS A 8 16.966 -0.764 -0.248 1.00 0.00 O ATOM 107 CB LYS A 8 17.987 -2.862 -1.813 1.00 0.00 C ATOM 108 CG LYS A 8 18.603 -3.848 -2.817 1.00 0.00 C ATOM 109 CD LYS A 8 17.532 -4.517 -3.680 1.00 0.00 C ATOM 110 CE LYS A 8 16.749 -5.598 -2.916 1.00 0.00 C ATOM 111 NZ LYS A 8 17.510 -6.873 -2.796 1.00 0.00 N1+ ATOM 0 H LYS A 8 19.346 -0.870 -2.621 1.00 0.00 H new ATOM 0 HA LYS A 8 16.706 -1.922 -3.224 1.00 0.00 H new ATOM 0 HB2 LYS A 8 18.751 -2.574 -1.091 1.00 0.00 H new ATOM 0 HB3 LYS A 8 17.200 -3.373 -1.258 1.00 0.00 H new ATOM 0 HG2 LYS A 8 19.310 -3.321 -3.458 1.00 0.00 H new ATOM 0 HG3 LYS A 8 19.167 -4.611 -2.280 1.00 0.00 H new ATOM 0 HD2 LYS A 8 16.838 -3.759 -4.044 1.00 0.00 H new ATOM 0 HD3 LYS A 8 18.003 -4.965 -4.555 1.00 0.00 H new ATOM 0 HE2 LYS A 8 16.504 -5.229 -1.920 1.00 0.00 H new ATOM 0 HE3 LYS A 8 15.805 -5.788 -3.427 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 17.048 -7.489 -2.097 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 17.532 -7.352 -3.719 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 18.482 -6.669 -2.489 1.00 0.00 H new ATOM 125 N LYS A 9 15.785 0.090 -1.922 1.00 0.00 N ATOM 126 CA LYS A 9 15.061 1.045 -1.128 1.00 0.00 C ATOM 127 C LYS A 9 13.606 0.771 -1.206 1.00 0.00 C ATOM 128 O LYS A 9 13.108 0.311 -2.238 1.00 0.00 O ATOM 129 CB LYS A 9 15.259 2.462 -1.670 1.00 0.00 C ATOM 130 CG LYS A 9 16.669 3.019 -1.703 1.00 0.00 C ATOM 131 CD LYS A 9 16.633 4.368 -2.410 1.00 0.00 C ATOM 132 CE LYS A 9 17.984 5.064 -2.479 1.00 0.00 C ATOM 133 NZ LYS A 9 18.495 5.461 -1.151 1.00 0.00 N1+ ATOM 0 H LYS A 9 15.546 0.118 -2.913 1.00 0.00 H new ATOM 0 HA LYS A 9 15.432 0.963 -0.106 1.00 0.00 H new ATOM 0 HB2 LYS A 9 14.865 2.489 -2.686 1.00 0.00 H new ATOM 0 HB3 LYS A 9 14.647 3.137 -1.072 1.00 0.00 H new ATOM 0 HG2 LYS A 9 17.057 3.131 -0.691 1.00 0.00 H new ATOM 0 HG3 LYS A 9 17.336 2.334 -2.226 1.00 0.00 H new ATOM 0 HD2 LYS A 9 16.256 4.226 -3.423 1.00 0.00 H new ATOM 0 HD3 LYS A 9 15.926 5.018 -1.895 1.00 0.00 H new ATOM 0 HE2 LYS A 9 18.705 4.400 -2.956 1.00 0.00 H new ATOM 0 HE3 LYS A 9 17.899 5.949 -3.109 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 19.409 5.945 -1.261 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 17.816 6.103 -0.695 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 18.621 4.614 -0.560 1.00 0.00 H new ATOM 147 N CYS A 10 12.936 1.005 -0.119 1.00 0.00 N ATOM 148 CA CYS A 10 11.507 1.025 -0.113 1.00 0.00 C ATOM 149 C CYS A 10 11.098 2.180 -1.000 1.00 0.00 C ATOM 150 O CYS A 10 11.467 3.319 -0.711 1.00 0.00 O ATOM 151 CB CYS A 10 11.019 1.305 1.292 1.00 0.00 C ATOM 152 SG CYS A 10 9.195 1.479 1.496 1.00 0.00 S ATOM 0 H CYS A 10 13.365 1.187 0.788 1.00 0.00 H new ATOM 0 HA CYS A 10 11.094 0.076 -0.456 1.00 0.00 H new ATOM 0 HB2 CYS A 10 11.362 0.499 1.941 1.00 0.00 H new ATOM 0 HB3 CYS A 10 11.493 2.221 1.644 1.00 0.00 H new ATOM 0 HG CYS A 10 8.943 2.186 2.557 1.00 0.00 H new ATOM 157 N PRO A 11 10.355 1.929 -2.078 1.00 0.00 N ATOM 158 CA PRO A 11 9.929 2.991 -2.981 1.00 0.00 C ATOM 159 C PRO A 11 8.997 3.982 -2.283 1.00 0.00 C ATOM 160 O PRO A 11 8.830 5.119 -2.718 1.00 0.00 O ATOM 161 CB PRO A 11 9.198 2.257 -4.115 1.00 0.00 C ATOM 162 CG PRO A 11 8.897 0.889 -3.594 1.00 0.00 C ATOM 163 CD PRO A 11 9.905 0.595 -2.525 1.00 0.00 C ATOM 0 HA PRO A 11 10.771 3.584 -3.339 1.00 0.00 H new ATOM 0 HB2 PRO A 11 8.282 2.780 -4.391 1.00 0.00 H new ATOM 0 HB3 PRO A 11 9.818 2.206 -5.010 1.00 0.00 H new ATOM 0 HG2 PRO A 11 7.885 0.844 -3.192 1.00 0.00 H new ATOM 0 HG3 PRO A 11 8.956 0.150 -4.393 1.00 0.00 H new ATOM 0 HD2 PRO A 11 9.463 0.028 -1.706 1.00 0.00 H new ATOM 0 HD3 PRO A 11 10.735 0.003 -2.911 1.00 0.00 H new ATOM 171 N LEU A 12 8.428 3.551 -1.172 1.00 0.00 N ATOM 172 CA LEU A 12 7.495 4.368 -0.446 1.00 0.00 C ATOM 173 C LEU A 12 8.221 5.164 0.656 1.00 0.00 C ATOM 174 O LEU A 12 7.925 6.330 0.878 1.00 0.00 O ATOM 175 CB LEU A 12 6.362 3.519 0.142 1.00 0.00 C ATOM 176 CG LEU A 12 5.699 2.441 -0.772 1.00 0.00 C ATOM 177 CD1 LEU A 12 5.560 2.868 -2.231 1.00 0.00 C ATOM 178 CD2 LEU A 12 6.397 1.104 -0.659 1.00 0.00 C ATOM 0 H LEU A 12 8.602 2.635 -0.758 1.00 0.00 H new ATOM 0 HA LEU A 12 7.048 5.078 -1.142 1.00 0.00 H new ATOM 0 HB2 LEU A 12 6.749 3.013 1.027 1.00 0.00 H new ATOM 0 HB3 LEU A 12 5.578 4.197 0.480 1.00 0.00 H new ATOM 0 HG LEU A 12 4.683 2.331 -0.394 1.00 0.00 H new ATOM 0 HD11 LEU A 12 5.091 2.066 -2.802 1.00 0.00 H new ATOM 0 HD12 LEU A 12 4.943 3.765 -2.290 1.00 0.00 H new ATOM 0 HD13 LEU A 12 6.547 3.078 -2.644 1.00 0.00 H new ATOM 0 HD21 LEU A 12 5.906 0.381 -1.310 1.00 0.00 H new ATOM 0 HD22 LEU A 12 7.440 1.212 -0.958 1.00 0.00 H new ATOM 0 HD23 LEU A 12 6.349 0.755 0.372 1.00 0.00 H new ATOM 190 N CYS A 13 9.178 4.524 1.345 1.00 0.00 N ATOM 191 CA CYS A 13 9.993 5.246 2.328 1.00 0.00 C ATOM 192 C CYS A 13 11.188 5.911 1.597 1.00 0.00 C ATOM 193 O CYS A 13 11.084 7.037 1.103 1.00 0.00 O ATOM 194 CB CYS A 13 10.565 4.338 3.473 1.00 0.00 C ATOM 195 SG CYS A 13 9.457 3.529 4.595 1.00 0.00 S ATOM 0 H CYS A 13 9.402 3.534 1.243 1.00 0.00 H new ATOM 0 HA CYS A 13 9.334 5.976 2.797 1.00 0.00 H new ATOM 0 HB2 CYS A 13 11.172 3.565 3.002 1.00 0.00 H new ATOM 0 HB3 CYS A 13 11.239 4.953 4.069 1.00 0.00 H new ATOM 0 HG CYS A 13 8.283 3.424 4.046 1.00 0.00 H new ATOM 200 N GLU A 14 12.272 5.119 1.485 1.00 0.00 N ATOM 201 CA GLU A 14 13.574 5.432 0.864 1.00 0.00 C ATOM 202 C GLU A 14 14.604 4.556 1.571 1.00 0.00 C ATOM 203 O GLU A 14 15.755 4.445 1.138 1.00 0.00 O ATOM 204 CB GLU A 14 14.031 6.899 0.988 1.00 0.00 C ATOM 205 CG GLU A 14 14.409 7.348 2.386 1.00 0.00 C ATOM 206 CD GLU A 14 15.127 8.659 2.376 1.00 0.00 C ATOM 207 OE1 GLU A 14 16.264 8.723 1.829 1.00 0.00 O ATOM 208 OE2 GLU A 14 14.608 9.639 2.929 1.00 0.00 O1- ATOM 0 H GLU A 14 12.259 4.169 1.856 1.00 0.00 H new ATOM 0 HA GLU A 14 13.475 5.248 -0.206 1.00 0.00 H new ATOM 0 HB2 GLU A 14 14.888 7.051 0.332 1.00 0.00 H new ATOM 0 HB3 GLU A 14 13.231 7.543 0.622 1.00 0.00 H new ATOM 0 HG2 GLU A 14 13.510 7.432 2.996 1.00 0.00 H new ATOM 0 HG3 GLU A 14 15.041 6.592 2.852 1.00 0.00 H new ATOM 215 N LEU A 15 14.170 4.041 2.746 1.00 0.00 N ATOM 216 CA LEU A 15 14.899 3.092 3.595 1.00 0.00 C ATOM 217 C LEU A 15 15.602 2.046 2.765 1.00 0.00 C ATOM 218 O LEU A 15 15.003 1.440 1.862 1.00 0.00 O ATOM 219 CB LEU A 15 13.898 2.439 4.597 1.00 0.00 C ATOM 220 CG LEU A 15 14.442 1.488 5.692 1.00 0.00 C ATOM 221 CD1 LEU A 15 13.421 1.358 6.783 1.00 0.00 C ATOM 222 CD2 LEU A 15 14.727 0.099 5.151 1.00 0.00 C ATOM 0 H LEU A 15 13.262 4.292 3.137 1.00 0.00 H new ATOM 0 HA LEU A 15 15.670 3.625 4.152 1.00 0.00 H new ATOM 0 HB2 LEU A 15 13.362 3.245 5.098 1.00 0.00 H new ATOM 0 HB3 LEU A 15 13.164 1.883 4.013 1.00 0.00 H new ATOM 0 HG LEU A 15 15.373 1.916 6.063 1.00 0.00 H new ATOM 0 HD11 LEU A 15 13.798 0.690 7.557 1.00 0.00 H new ATOM 0 HD12 LEU A 15 13.224 2.339 7.215 1.00 0.00 H new ATOM 0 HD13 LEU A 15 12.498 0.951 6.371 1.00 0.00 H new ATOM 0 HD21 LEU A 15 15.106 -0.533 5.954 1.00 0.00 H new ATOM 0 HD22 LEU A 15 13.808 -0.332 4.753 1.00 0.00 H new ATOM 0 HD23 LEU A 15 15.471 0.163 4.357 1.00 0.00 H new ATOM 234 N MET A 16 16.836 1.828 3.109 1.00 0.00 N ATOM 235 CA MET A 16 17.703 0.942 2.430 1.00 0.00 C ATOM 236 C MET A 16 17.742 -0.414 3.102 1.00 0.00 C ATOM 237 O MET A 16 17.924 -0.526 4.333 1.00 0.00 O ATOM 238 CB MET A 16 19.114 1.515 2.408 1.00 0.00 C ATOM 239 CG MET A 16 20.113 0.554 1.821 1.00 0.00 C ATOM 240 SD MET A 16 21.810 1.138 1.852 1.00 0.00 S ATOM 241 CE MET A 16 22.661 -0.327 1.273 1.00 0.00 C ATOM 0 H MET A 16 17.275 2.288 3.907 1.00 0.00 H new ATOM 0 HA MET A 16 17.325 0.822 1.415 1.00 0.00 H new ATOM 0 HB2 MET A 16 19.119 2.439 1.830 1.00 0.00 H new ATOM 0 HB3 MET A 16 19.415 1.773 3.423 1.00 0.00 H new ATOM 0 HG2 MET A 16 20.056 -0.388 2.366 1.00 0.00 H new ATOM 0 HG3 MET A 16 19.833 0.343 0.789 1.00 0.00 H new ATOM 0 HE1 MET A 16 23.733 -0.133 1.233 1.00 0.00 H new ATOM 0 HE2 MET A 16 22.467 -1.154 1.956 1.00 0.00 H new ATOM 0 HE3 MET A 16 22.302 -0.587 0.277 1.00 0.00 H new ATOM 251 N PHE A 17 17.579 -1.409 2.308 1.00 0.00 N ATOM 252 CA PHE A 17 17.707 -2.767 2.707 1.00 0.00 C ATOM 253 C PHE A 17 19.019 -3.270 2.119 1.00 0.00 C ATOM 254 O PHE A 17 19.468 -2.731 1.100 1.00 0.00 O ATOM 255 CB PHE A 17 16.544 -3.594 2.141 1.00 0.00 C ATOM 256 CG PHE A 17 15.182 -3.144 2.590 1.00 0.00 C ATOM 257 CD1 PHE A 17 14.621 -3.649 3.749 1.00 0.00 C ATOM 258 CD2 PHE A 17 14.462 -2.223 1.849 1.00 0.00 C ATOM 259 CE1 PHE A 17 13.366 -3.244 4.159 1.00 0.00 C ATOM 260 CE2 PHE A 17 13.210 -1.816 2.254 1.00 0.00 C ATOM 261 CZ PHE A 17 12.662 -2.328 3.410 1.00 0.00 C ATOM 0 H PHE A 17 17.343 -1.297 1.322 1.00 0.00 H new ATOM 0 HA PHE A 17 17.693 -2.858 3.793 1.00 0.00 H new ATOM 0 HB2 PHE A 17 16.584 -3.557 1.052 1.00 0.00 H new ATOM 0 HB3 PHE A 17 16.682 -4.636 2.429 1.00 0.00 H new ATOM 0 HD1 PHE A 17 15.170 -4.367 4.339 1.00 0.00 H new ATOM 0 HD2 PHE A 17 14.887 -1.819 0.942 1.00 0.00 H new ATOM 0 HE1 PHE A 17 12.937 -3.645 5.066 1.00 0.00 H new ATOM 0 HE2 PHE A 17 12.659 -1.097 1.666 1.00 0.00 H new ATOM 0 HZ PHE A 17 11.680 -2.011 3.729 1.00 0.00 H new ATOM 271 N PRO A 18 19.677 -4.250 2.753 1.00 0.00 N ATOM 272 CA PRO A 18 20.917 -4.843 2.222 1.00 0.00 C ATOM 273 C PRO A 18 20.754 -5.334 0.756 1.00 0.00 C ATOM 274 O PRO A 18 19.653 -5.728 0.351 1.00 0.00 O ATOM 275 CB PRO A 18 21.151 -6.037 3.149 1.00 0.00 C ATOM 276 CG PRO A 18 20.505 -5.655 4.430 1.00 0.00 C ATOM 277 CD PRO A 18 19.306 -4.832 4.058 1.00 0.00 C ATOM 0 HA PRO A 18 21.737 -4.126 2.198 1.00 0.00 H new ATOM 0 HB2 PRO A 18 20.712 -6.947 2.740 1.00 0.00 H new ATOM 0 HB3 PRO A 18 22.215 -6.230 3.285 1.00 0.00 H new ATOM 0 HG2 PRO A 18 20.212 -6.538 4.998 1.00 0.00 H new ATOM 0 HG3 PRO A 18 21.190 -5.085 5.058 1.00 0.00 H new ATOM 0 HD2 PRO A 18 18.407 -5.444 3.983 1.00 0.00 H new ATOM 0 HD3 PRO A 18 19.105 -4.059 4.799 1.00 0.00 H new ATOM 285 N PRO A 19 21.836 -5.272 -0.053 1.00 0.00 N ATOM 286 CA PRO A 19 21.843 -5.715 -1.462 1.00 0.00 C ATOM 287 C PRO A 19 21.102 -7.017 -1.711 1.00 0.00 C ATOM 288 O PRO A 19 20.162 -7.058 -2.507 1.00 0.00 O ATOM 289 CB PRO A 19 23.327 -5.880 -1.762 1.00 0.00 C ATOM 290 CG PRO A 19 23.989 -4.854 -0.914 1.00 0.00 C ATOM 291 CD PRO A 19 23.151 -4.719 0.334 1.00 0.00 C ATOM 0 HA PRO A 19 21.325 -4.999 -2.100 1.00 0.00 H new ATOM 0 HB2 PRO A 19 23.674 -6.884 -1.516 1.00 0.00 H new ATOM 0 HB3 PRO A 19 23.539 -5.720 -2.819 1.00 0.00 H new ATOM 0 HG2 PRO A 19 25.007 -5.154 -0.666 1.00 0.00 H new ATOM 0 HG3 PRO A 19 24.057 -3.902 -1.440 1.00 0.00 H new ATOM 0 HD2 PRO A 19 23.586 -5.271 1.168 1.00 0.00 H new ATOM 0 HD3 PRO A 19 23.069 -3.679 0.648 1.00 0.00 H new ATOM 299 N ASN A 20 21.445 -8.038 -0.992 1.00 0.00 N ATOM 300 CA ASN A 20 20.869 -9.337 -1.255 1.00 0.00 C ATOM 301 C ASN A 20 19.636 -9.614 -0.350 1.00 0.00 C ATOM 302 O ASN A 20 19.198 -10.756 -0.207 1.00 0.00 O ATOM 303 CB ASN A 20 21.957 -10.433 -1.119 1.00 0.00 C ATOM 304 CG ASN A 20 21.525 -11.844 -1.557 1.00 0.00 C ATOM 305 OD1 ASN A 20 20.696 -11.950 -2.566 1.00 0.00 O flip ATOM 306 ND2 ASN A 20 21.994 -12.836 -1.008 1.00 0.00 N flip ATOM 0 H ASN A 20 22.114 -8.009 -0.223 1.00 0.00 H new ATOM 0 HA ASN A 20 20.499 -9.354 -2.280 1.00 0.00 H new ATOM 0 HB2 ASN A 20 22.824 -10.137 -1.709 1.00 0.00 H new ATOM 0 HB3 ASN A 20 22.279 -10.476 -0.078 1.00 0.00 H new ATOM 0 HD21 ASN A 20 22.638 -12.729 -0.224 1.00 0.00 H new ATOM 0 HD22 ASN A 20 21.740 -13.768 -1.336 1.00 0.00 H new ATOM 313 N TYR A 21 19.062 -8.561 0.238 1.00 0.00 N ATOM 314 CA TYR A 21 17.913 -8.700 1.058 1.00 0.00 C ATOM 315 C TYR A 21 16.752 -9.235 0.275 1.00 0.00 C ATOM 316 O TYR A 21 16.490 -8.831 -0.886 1.00 0.00 O ATOM 317 CB TYR A 21 17.566 -7.390 1.704 1.00 0.00 C ATOM 318 CG TYR A 21 16.538 -7.457 2.775 1.00 0.00 C ATOM 319 CD1 TYR A 21 16.898 -7.893 4.017 1.00 0.00 C ATOM 320 CD2 TYR A 21 15.233 -7.074 2.552 1.00 0.00 C ATOM 321 CE1 TYR A 21 15.984 -7.956 5.048 1.00 0.00 C ATOM 322 CE2 TYR A 21 14.297 -7.120 3.571 1.00 0.00 C ATOM 323 CZ TYR A 21 14.681 -7.564 4.822 1.00 0.00 C ATOM 324 OH TYR A 21 13.765 -7.608 5.853 1.00 0.00 O ATOM 0 H TYR A 21 19.399 -7.603 0.144 1.00 0.00 H new ATOM 0 HA TYR A 21 18.142 -9.420 1.844 1.00 0.00 H new ATOM 0 HB2 TYR A 21 18.475 -6.960 2.124 1.00 0.00 H new ATOM 0 HB3 TYR A 21 17.216 -6.705 0.931 1.00 0.00 H new ATOM 0 HD1 TYR A 21 17.919 -8.195 4.196 1.00 0.00 H new ATOM 0 HD2 TYR A 21 14.937 -6.734 1.571 1.00 0.00 H new ATOM 0 HE1 TYR A 21 16.286 -8.309 6.023 1.00 0.00 H new ATOM 0 HE2 TYR A 21 13.278 -6.812 3.390 1.00 0.00 H new ATOM 0 HH TYR A 21 12.893 -7.298 5.530 1.00 0.00 H new ATOM 334 N ASP A 22 16.079 -10.088 0.953 1.00 0.00 N ATOM 335 CA ASP A 22 14.973 -10.889 0.493 1.00 0.00 C ATOM 336 C ASP A 22 13.911 -10.053 -0.119 1.00 0.00 C ATOM 337 O ASP A 22 13.442 -9.079 0.468 1.00 0.00 O ATOM 338 CB ASP A 22 14.350 -11.612 1.663 1.00 0.00 C ATOM 339 CG ASP A 22 13.407 -12.701 1.265 1.00 0.00 C ATOM 340 OD1 ASP A 22 13.853 -13.716 0.697 1.00 0.00 O1- ATOM 341 OD2 ASP A 22 12.207 -12.562 1.498 1.00 0.00 O ATOM 0 H ASP A 22 16.296 -10.270 1.933 1.00 0.00 H new ATOM 0 HA ASP A 22 15.365 -11.585 -0.248 1.00 0.00 H new ATOM 0 HB2 ASP A 22 15.142 -12.037 2.279 1.00 0.00 H new ATOM 0 HB3 ASP A 22 13.817 -10.890 2.282 1.00 0.00 H new ATOM 346 N GLN A 23 13.537 -10.456 -1.269 1.00 0.00 N ATOM 347 CA GLN A 23 12.497 -9.830 -2.035 1.00 0.00 C ATOM 348 C GLN A 23 11.160 -9.925 -1.340 1.00 0.00 C ATOM 349 O GLN A 23 10.437 -8.953 -1.270 1.00 0.00 O ATOM 350 CB GLN A 23 12.412 -10.462 -3.407 1.00 0.00 C ATOM 351 CG GLN A 23 13.445 -9.970 -4.403 1.00 0.00 C ATOM 352 CD GLN A 23 13.308 -8.483 -4.697 1.00 0.00 C ATOM 353 OE1 GLN A 23 12.556 -8.079 -5.584 1.00 0.00 O ATOM 354 NE2 GLN A 23 14.049 -7.668 -3.986 1.00 0.00 N ATOM 0 H GLN A 23 13.954 -11.262 -1.735 1.00 0.00 H new ATOM 0 HA GLN A 23 12.747 -8.774 -2.135 1.00 0.00 H new ATOM 0 HB2 GLN A 23 12.517 -11.542 -3.301 1.00 0.00 H new ATOM 0 HB3 GLN A 23 11.418 -10.277 -3.815 1.00 0.00 H new ATOM 0 HG2 GLN A 23 14.444 -10.170 -4.015 1.00 0.00 H new ATOM 0 HG3 GLN A 23 13.346 -10.532 -5.332 1.00 0.00 H new ATOM 0 HE21 GLN A 23 14.661 -8.038 -3.259 1.00 0.00 H new ATOM 0 HE22 GLN A 23 14.014 -6.664 -4.160 1.00 0.00 H new ATOM 363 N SER A 24 10.874 -11.068 -0.766 1.00 0.00 N ATOM 364 CA SER A 24 9.598 -11.290 -0.132 1.00 0.00 C ATOM 365 C SER A 24 9.493 -10.421 1.122 1.00 0.00 C ATOM 366 O SER A 24 8.503 -9.750 1.332 1.00 0.00 O ATOM 367 CB SER A 24 9.434 -12.777 0.182 1.00 0.00 C ATOM 368 OG SER A 24 9.713 -13.565 -0.975 1.00 0.00 O ATOM 0 H SER A 24 11.512 -11.863 -0.725 1.00 0.00 H new ATOM 0 HA SER A 24 8.787 -11.003 -0.802 1.00 0.00 H new ATOM 0 HB2 SER A 24 10.105 -13.060 0.993 1.00 0.00 H new ATOM 0 HB3 SER A 24 8.418 -12.972 0.526 1.00 0.00 H new ATOM 0 HG SER A 24 9.605 -14.515 -0.758 1.00 0.00 H new ATOM 374 N LYS A 25 10.557 -10.400 1.911 1.00 0.00 N ATOM 375 CA LYS A 25 10.652 -9.551 3.096 1.00 0.00 C ATOM 376 C LYS A 25 10.604 -8.065 2.739 1.00 0.00 C ATOM 377 O LYS A 25 10.109 -7.242 3.513 1.00 0.00 O ATOM 378 CB LYS A 25 11.910 -9.874 3.850 1.00 0.00 C ATOM 379 CG LYS A 25 11.846 -11.209 4.519 1.00 0.00 C ATOM 380 CD LYS A 25 13.118 -11.506 5.232 1.00 0.00 C ATOM 381 CE LYS A 25 13.009 -12.792 6.024 1.00 0.00 C ATOM 382 NZ LYS A 25 11.974 -12.708 7.080 1.00 0.00 N1+ ATOM 0 H LYS A 25 11.385 -10.973 1.749 1.00 0.00 H new ATOM 0 HA LYS A 25 9.788 -9.756 3.728 1.00 0.00 H new ATOM 0 HB2 LYS A 25 12.757 -9.855 3.164 1.00 0.00 H new ATOM 0 HB3 LYS A 25 12.089 -9.103 4.600 1.00 0.00 H new ATOM 0 HG2 LYS A 25 11.016 -11.227 5.225 1.00 0.00 H new ATOM 0 HG3 LYS A 25 11.651 -11.983 3.777 1.00 0.00 H new ATOM 0 HD2 LYS A 25 13.932 -11.586 4.512 1.00 0.00 H new ATOM 0 HD3 LYS A 25 13.365 -10.682 5.902 1.00 0.00 H new ATOM 0 HE2 LYS A 25 12.772 -13.614 5.349 1.00 0.00 H new ATOM 0 HE3 LYS A 25 13.973 -13.020 6.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 12.360 -13.073 7.974 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 11.686 -11.717 7.206 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 11.148 -13.275 6.802 1.00 0.00 H new ATOM 396 N PHE A 26 11.118 -7.745 1.576 1.00 0.00 N ATOM 397 CA PHE A 26 11.092 -6.404 1.032 1.00 0.00 C ATOM 398 C PHE A 26 9.661 -6.051 0.681 1.00 0.00 C ATOM 399 O PHE A 26 9.147 -5.026 1.097 1.00 0.00 O ATOM 400 CB PHE A 26 12.005 -6.343 -0.214 1.00 0.00 C ATOM 401 CG PHE A 26 11.939 -5.074 -1.020 1.00 0.00 C ATOM 402 CD1 PHE A 26 12.510 -3.908 -0.555 1.00 0.00 C ATOM 403 CD2 PHE A 26 11.301 -5.062 -2.253 1.00 0.00 C ATOM 404 CE1 PHE A 26 12.447 -2.749 -1.300 1.00 0.00 C ATOM 405 CE2 PHE A 26 11.232 -3.909 -3.002 1.00 0.00 C ATOM 406 CZ PHE A 26 11.806 -2.748 -2.527 1.00 0.00 C ATOM 0 H PHE A 26 11.576 -8.422 0.967 1.00 0.00 H new ATOM 0 HA PHE A 26 11.462 -5.683 1.761 1.00 0.00 H new ATOM 0 HB2 PHE A 26 13.036 -6.492 0.108 1.00 0.00 H new ATOM 0 HB3 PHE A 26 11.751 -7.178 -0.867 1.00 0.00 H new ATOM 0 HD1 PHE A 26 13.011 -3.902 0.402 1.00 0.00 H new ATOM 0 HD2 PHE A 26 10.853 -5.970 -2.630 1.00 0.00 H new ATOM 0 HE1 PHE A 26 12.898 -1.842 -0.926 1.00 0.00 H new ATOM 0 HE2 PHE A 26 10.730 -3.913 -3.958 1.00 0.00 H new ATOM 0 HZ PHE A 26 11.755 -1.841 -3.111 1.00 0.00 H new ATOM 416 N GLU A 27 9.016 -6.946 -0.032 1.00 0.00 N ATOM 417 CA GLU A 27 7.642 -6.787 -0.442 1.00 0.00 C ATOM 418 C GLU A 27 6.695 -6.776 0.753 1.00 0.00 C ATOM 419 O GLU A 27 5.686 -6.111 0.721 1.00 0.00 O ATOM 420 CB GLU A 27 7.260 -7.828 -1.482 1.00 0.00 C ATOM 421 CG GLU A 27 8.008 -7.645 -2.793 1.00 0.00 C ATOM 422 CD GLU A 27 7.736 -8.741 -3.781 1.00 0.00 C ATOM 423 OE1 GLU A 27 6.640 -8.764 -4.384 1.00 0.00 O ATOM 424 OE2 GLU A 27 8.616 -9.589 -3.998 1.00 0.00 O1- ATOM 0 H GLU A 27 9.439 -7.819 -0.348 1.00 0.00 H new ATOM 0 HA GLU A 27 7.543 -5.811 -0.917 1.00 0.00 H new ATOM 0 HB2 GLU A 27 7.464 -8.823 -1.087 1.00 0.00 H new ATOM 0 HB3 GLU A 27 6.188 -7.773 -1.669 1.00 0.00 H new ATOM 0 HG2 GLU A 27 7.728 -6.688 -3.234 1.00 0.00 H new ATOM 0 HG3 GLU A 27 9.078 -7.602 -2.591 1.00 0.00 H new ATOM 431 N GLU A 28 7.057 -7.479 1.825 1.00 0.00 N ATOM 432 CA GLU A 28 6.303 -7.419 3.095 1.00 0.00 C ATOM 433 C GLU A 28 6.338 -6.046 3.649 1.00 0.00 C ATOM 434 O GLU A 28 5.410 -5.613 4.325 1.00 0.00 O ATOM 435 CB GLU A 28 6.817 -8.419 4.135 1.00 0.00 C ATOM 436 CG GLU A 28 6.622 -9.876 3.772 1.00 0.00 C ATOM 437 CD GLU A 28 5.177 -10.229 3.593 1.00 0.00 C ATOM 438 OE1 GLU A 28 4.486 -10.465 4.591 1.00 0.00 O1- ATOM 439 OE2 GLU A 28 4.695 -10.264 2.449 1.00 0.00 O ATOM 0 H GLU A 28 7.866 -8.099 1.848 1.00 0.00 H new ATOM 0 HA GLU A 28 5.274 -7.696 2.865 1.00 0.00 H new ATOM 0 HB2 GLU A 28 7.880 -8.239 4.296 1.00 0.00 H new ATOM 0 HB3 GLU A 28 6.314 -8.226 5.083 1.00 0.00 H new ATOM 0 HG2 GLU A 28 7.164 -10.094 2.852 1.00 0.00 H new ATOM 0 HG3 GLU A 28 7.053 -10.503 4.552 1.00 0.00 H new ATOM 446 N HIS A 29 7.374 -5.352 3.358 1.00 0.00 N ATOM 447 CA HIS A 29 7.463 -4.019 3.803 1.00 0.00 C ATOM 448 C HIS A 29 6.750 -3.095 2.804 1.00 0.00 C ATOM 449 O HIS A 29 5.962 -2.249 3.200 1.00 0.00 O ATOM 450 CB HIS A 29 8.932 -3.637 4.124 1.00 0.00 C ATOM 451 CG HIS A 29 9.225 -2.197 4.502 1.00 0.00 C ATOM 452 ND1 HIS A 29 9.581 -1.766 5.775 1.00 0.00 N ATOM 453 CD2 HIS A 29 9.359 -1.147 3.727 1.00 0.00 C ATOM 454 CE1 HIS A 29 9.916 -0.452 5.691 1.00 0.00 C ATOM 455 NE2 HIS A 29 9.802 -0.012 4.443 1.00 0.00 N ATOM 0 H HIS A 29 8.170 -5.686 2.814 1.00 0.00 H new ATOM 0 HA HIS A 29 6.939 -3.895 4.751 1.00 0.00 H new ATOM 0 HB2 HIS A 29 9.272 -4.273 4.941 1.00 0.00 H new ATOM 0 HB3 HIS A 29 9.540 -3.884 3.254 1.00 0.00 H new ATOM 0 HD2 HIS A 29 9.155 -1.150 2.666 1.00 0.00 H new ATOM 0 HE1 HIS A 29 10.233 0.154 6.527 1.00 0.00 H new ATOM 0 HE2 HIS A 29 9.990 0.925 4.086 1.00 0.00 H new ATOM 463 N VAL A 30 6.968 -3.334 1.517 1.00 0.00 N ATOM 464 CA VAL A 30 6.356 -2.540 0.433 1.00 0.00 C ATOM 465 C VAL A 30 4.847 -2.610 0.496 1.00 0.00 C ATOM 466 O VAL A 30 4.193 -1.577 0.574 1.00 0.00 O ATOM 467 CB VAL A 30 6.870 -3.000 -0.968 1.00 0.00 C ATOM 468 CG1 VAL A 30 6.219 -2.228 -2.106 1.00 0.00 C ATOM 469 CG2 VAL A 30 8.374 -2.843 -1.048 1.00 0.00 C ATOM 0 H VAL A 30 7.574 -4.084 1.184 1.00 0.00 H new ATOM 0 HA VAL A 30 6.657 -1.502 0.576 1.00 0.00 H new ATOM 0 HB VAL A 30 6.596 -4.049 -1.080 1.00 0.00 H new ATOM 0 HG11 VAL A 30 6.610 -2.585 -3.059 1.00 0.00 H new ATOM 0 HG12 VAL A 30 5.140 -2.379 -2.077 1.00 0.00 H new ATOM 0 HG13 VAL A 30 6.440 -1.166 -1.998 1.00 0.00 H new ATOM 0 HG21 VAL A 30 8.722 -3.167 -2.029 1.00 0.00 H new ATOM 0 HG22 VAL A 30 8.639 -1.797 -0.896 1.00 0.00 H new ATOM 0 HG23 VAL A 30 8.845 -3.453 -0.277 1.00 0.00 H new ATOM 479 N GLU A 31 4.309 -3.808 0.551 1.00 0.00 N ATOM 480 CA GLU A 31 2.877 -3.995 0.576 1.00 0.00 C ATOM 481 C GLU A 31 2.266 -3.478 1.869 1.00 0.00 C ATOM 482 O GLU A 31 1.081 -3.216 1.920 1.00 0.00 O ATOM 483 CB GLU A 31 2.497 -5.447 0.356 1.00 0.00 C ATOM 484 CG GLU A 31 3.001 -6.028 -0.947 1.00 0.00 C ATOM 485 CD GLU A 31 2.455 -7.400 -1.201 1.00 0.00 C ATOM 486 OE1 GLU A 31 2.605 -8.284 -0.339 1.00 0.00 O ATOM 487 OE2 GLU A 31 1.865 -7.627 -2.269 1.00 0.00 O1- ATOM 0 H GLU A 31 4.848 -4.674 0.579 1.00 0.00 H new ATOM 0 HA GLU A 31 2.470 -3.410 -0.249 1.00 0.00 H new ATOM 0 HB2 GLU A 31 2.887 -6.042 1.182 1.00 0.00 H new ATOM 0 HB3 GLU A 31 1.411 -5.535 0.385 1.00 0.00 H new ATOM 0 HG2 GLU A 31 2.722 -5.369 -1.769 1.00 0.00 H new ATOM 0 HG3 GLU A 31 4.090 -6.070 -0.928 1.00 0.00 H new ATOM 494 N SER A 32 3.067 -3.327 2.907 1.00 0.00 N ATOM 495 CA SER A 32 2.552 -2.773 4.133 1.00 0.00 C ATOM 496 C SER A 32 2.403 -1.254 4.042 1.00 0.00 C ATOM 497 O SER A 32 1.651 -0.649 4.813 1.00 0.00 O ATOM 498 CB SER A 32 3.349 -3.233 5.338 1.00 0.00 C ATOM 499 OG SER A 32 3.212 -4.646 5.484 1.00 0.00 O ATOM 0 H SER A 32 4.056 -3.576 2.923 1.00 0.00 H new ATOM 0 HA SER A 32 1.546 -3.164 4.281 1.00 0.00 H new ATOM 0 HB2 SER A 32 4.399 -2.969 5.216 1.00 0.00 H new ATOM 0 HB3 SER A 32 2.996 -2.727 6.237 1.00 0.00 H new ATOM 0 HG SER A 32 4.045 -5.085 5.212 1.00 0.00 H new ATOM 505 N HIS A 33 3.131 -0.635 3.117 1.00 0.00 N ATOM 506 CA HIS A 33 2.905 0.781 2.819 1.00 0.00 C ATOM 507 C HIS A 33 1.649 0.958 2.029 1.00 0.00 C ATOM 508 O HIS A 33 0.986 1.994 2.114 1.00 0.00 O ATOM 509 CB HIS A 33 4.055 1.393 2.065 1.00 0.00 C ATOM 510 CG HIS A 33 5.238 1.596 2.908 1.00 0.00 C ATOM 511 ND1 HIS A 33 6.021 0.685 3.481 1.00 0.00 N flip ATOM 512 CD2 HIS A 33 5.685 2.827 3.337 1.00 0.00 C flip ATOM 513 CE1 HIS A 33 6.933 1.303 4.275 1.00 0.00 C flip ATOM 514 NE2 HIS A 33 6.721 2.609 4.148 1.00 0.00 N flip ATOM 0 H HIS A 33 3.869 -1.078 2.569 1.00 0.00 H new ATOM 0 HA HIS A 33 2.815 1.293 3.777 1.00 0.00 H new ATOM 0 HB2 HIS A 33 4.318 0.749 1.225 1.00 0.00 H new ATOM 0 HB3 HIS A 33 3.743 2.350 1.647 1.00 0.00 H new ATOM 0 HD1 HIS A 33 5.947 -0.323 3.345 1.00 0.00 H new ATOM 0 HD2 HIS A 33 5.273 3.788 3.067 1.00 0.00 H new ATOM 0 HE1 HIS A 33 7.683 0.827 4.889 1.00 0.00 H new ATOM 522 N TRP A 34 1.344 -0.031 1.232 1.00 0.00 N ATOM 523 CA TRP A 34 0.191 -0.058 0.494 1.00 0.00 C ATOM 524 C TRP A 34 -0.990 -0.231 1.448 1.00 0.00 C ATOM 525 O TRP A 34 -1.060 -1.195 2.219 1.00 0.00 O ATOM 526 CB TRP A 34 0.290 -1.211 -0.446 1.00 0.00 C ATOM 527 CG TRP A 34 1.370 -1.196 -1.426 1.00 0.00 C ATOM 528 CD1 TRP A 34 2.451 -0.401 -1.530 1.00 0.00 C ATOM 529 CD2 TRP A 34 1.460 -2.125 -2.429 1.00 0.00 C ATOM 530 NE1 TRP A 34 3.162 -0.785 -2.592 1.00 0.00 N ATOM 531 CE2 TRP A 34 2.569 -1.853 -3.178 1.00 0.00 C ATOM 532 CE3 TRP A 34 0.660 -3.145 -2.742 1.00 0.00 C ATOM 533 CZ2 TRP A 34 2.925 -2.613 -4.289 1.00 0.00 C ATOM 534 CZ3 TRP A 34 0.961 -3.936 -3.831 1.00 0.00 C ATOM 535 CH2 TRP A 34 2.098 -3.660 -4.607 1.00 0.00 C ATOM 0 H TRP A 34 1.938 -0.850 1.101 1.00 0.00 H new ATOM 0 HA TRP A 34 0.047 0.862 -0.072 1.00 0.00 H new ATOM 0 HB2 TRP A 34 0.388 -2.120 0.147 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -0.653 -1.284 -0.987 1.00 0.00 H new ATOM 0 HD1 TRP A 34 2.701 0.412 -0.865 1.00 0.00 H new ATOM 0 HE1 TRP A 34 4.022 -0.341 -2.914 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -0.218 -3.350 -2.147 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 3.807 -2.390 -4.871 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 0.322 -4.768 -4.087 1.00 0.00 H new ATOM 0 HH2 TRP A 34 2.324 -4.278 -5.463 1.00 0.00 H new ATOM 546 N LYS A 35 -1.875 0.706 1.385 1.00 0.00 N ATOM 547 CA LYS A 35 -3.005 0.811 2.233 1.00 0.00 C ATOM 548 C LYS A 35 -4.006 -0.208 1.852 1.00 0.00 C ATOM 549 O LYS A 35 -4.534 -0.215 0.763 1.00 0.00 O ATOM 550 CB LYS A 35 -3.599 2.227 2.193 1.00 0.00 C ATOM 551 CG LYS A 35 -2.583 3.340 2.463 1.00 0.00 C ATOM 552 CD LYS A 35 -1.932 3.184 3.826 1.00 0.00 C ATOM 553 CE LYS A 35 -0.851 4.227 4.067 1.00 0.00 C ATOM 554 NZ LYS A 35 -1.376 5.608 4.066 1.00 0.00 N1+ ATOM 0 H LYS A 35 -1.822 1.460 0.700 1.00 0.00 H new ATOM 0 HA LYS A 35 -2.695 0.626 3.261 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -4.051 2.392 1.215 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -4.400 2.294 2.930 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -1.815 3.328 1.689 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -3.080 4.309 2.405 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -2.693 3.265 4.602 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -1.498 2.187 3.908 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -0.368 4.028 5.023 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.085 4.134 3.297 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -0.603 6.273 4.268 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -1.784 5.824 3.134 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -2.112 5.700 4.795 1.00 0.00 H new ATOM 568 N VAL A 36 -4.240 -1.035 2.755 1.00 0.00 N ATOM 569 CA VAL A 36 -5.106 -2.153 2.600 1.00 0.00 C ATOM 570 C VAL A 36 -6.513 -1.811 3.079 1.00 0.00 C ATOM 571 O VAL A 36 -6.697 -1.231 4.150 1.00 0.00 O ATOM 572 CB VAL A 36 -4.519 -3.372 3.372 1.00 0.00 C ATOM 573 CG1 VAL A 36 -4.304 -3.050 4.834 1.00 0.00 C ATOM 574 CG2 VAL A 36 -5.355 -4.628 3.195 1.00 0.00 C ATOM 0 H VAL A 36 -3.823 -0.972 3.684 1.00 0.00 H new ATOM 0 HA VAL A 36 -5.178 -2.415 1.544 1.00 0.00 H new ATOM 0 HB VAL A 36 -3.544 -3.581 2.932 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -3.894 -3.923 5.342 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -3.607 -2.217 4.924 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -5.256 -2.778 5.291 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -4.903 -5.448 3.753 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -6.364 -4.449 3.567 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -5.399 -4.890 2.138 1.00 0.00 H new ATOM 584 N CYS A 37 -7.487 -2.121 2.255 1.00 0.00 N ATOM 585 CA CYS A 37 -8.829 -1.897 2.565 1.00 0.00 C ATOM 586 C CYS A 37 -9.276 -2.987 3.525 1.00 0.00 C ATOM 587 O CYS A 37 -9.060 -4.166 3.242 1.00 0.00 O ATOM 588 CB CYS A 37 -9.646 -1.919 1.281 1.00 0.00 C ATOM 589 SG CYS A 37 -11.393 -2.002 1.589 1.00 0.00 S ATOM 0 H CYS A 37 -7.337 -2.543 1.339 1.00 0.00 H new ATOM 0 HA CYS A 37 -8.971 -0.925 3.038 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -9.425 -1.025 0.698 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -9.345 -2.775 0.677 1.00 0.00 H new ATOM 0 HG CYS A 37 -11.983 -2.581 0.586 1.00 0.00 H new ATOM 594 N PRO A 38 -9.929 -2.618 4.637 1.00 0.00 N ATOM 595 CA PRO A 38 -10.307 -3.554 5.703 1.00 0.00 C ATOM 596 C PRO A 38 -11.177 -4.711 5.221 1.00 0.00 C ATOM 597 O PRO A 38 -11.031 -5.835 5.676 1.00 0.00 O ATOM 598 CB PRO A 38 -11.077 -2.686 6.715 1.00 0.00 C ATOM 599 CG PRO A 38 -11.428 -1.439 5.977 1.00 0.00 C ATOM 600 CD PRO A 38 -10.360 -1.246 4.940 1.00 0.00 C ATOM 0 HA PRO A 38 -9.423 -4.036 6.121 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -11.971 -3.197 7.071 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -10.466 -2.466 7.590 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -12.410 -1.526 5.512 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -11.471 -0.586 6.654 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -10.746 -0.741 4.054 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -9.537 -0.640 5.319 1.00 0.00 H new ATOM 608 N MET A 39 -12.082 -4.438 4.313 1.00 0.00 N ATOM 609 CA MET A 39 -12.955 -5.452 3.821 1.00 0.00 C ATOM 610 C MET A 39 -12.395 -6.095 2.565 1.00 0.00 C ATOM 611 O MET A 39 -12.559 -7.284 2.339 1.00 0.00 O ATOM 612 CB MET A 39 -14.285 -4.849 3.464 1.00 0.00 C ATOM 613 CG MET A 39 -15.323 -5.884 3.127 1.00 0.00 C ATOM 614 SD MET A 39 -16.719 -5.219 2.211 1.00 0.00 S ATOM 615 CE MET A 39 -17.175 -3.843 3.240 1.00 0.00 C ATOM 0 H MET A 39 -12.226 -3.515 3.904 1.00 0.00 H new ATOM 0 HA MET A 39 -13.060 -6.202 4.605 1.00 0.00 H new ATOM 0 HB2 MET A 39 -14.640 -4.243 4.298 1.00 0.00 H new ATOM 0 HB3 MET A 39 -14.158 -4.178 2.614 1.00 0.00 H new ATOM 0 HG2 MET A 39 -14.858 -6.677 2.542 1.00 0.00 H new ATOM 0 HG3 MET A 39 -15.686 -6.338 4.049 1.00 0.00 H new ATOM 0 HE1 MET A 39 -18.146 -3.460 2.926 1.00 0.00 H new ATOM 0 HE2 MET A 39 -17.232 -4.169 4.279 1.00 0.00 H new ATOM 0 HE3 MET A 39 -16.427 -3.056 3.147 1.00 0.00 H new ATOM 625 N CYS A 40 -11.692 -5.324 1.762 1.00 0.00 N ATOM 626 CA CYS A 40 -11.325 -5.825 0.457 1.00 0.00 C ATOM 627 C CYS A 40 -10.017 -6.572 0.486 1.00 0.00 C ATOM 628 O CYS A 40 -9.776 -7.464 -0.340 1.00 0.00 O ATOM 629 CB CYS A 40 -11.247 -4.697 -0.534 1.00 0.00 C ATOM 630 SG CYS A 40 -12.780 -3.965 -1.027 1.00 0.00 S ATOM 0 H CYS A 40 -11.373 -4.380 1.980 1.00 0.00 H new ATOM 0 HA CYS A 40 -12.102 -6.526 0.150 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -10.617 -3.915 -0.110 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -10.742 -5.064 -1.428 1.00 0.00 H new ATOM 0 HG CYS A 40 -12.610 -2.691 -1.221 1.00 0.00 H new ATOM 635 N SER A 41 -9.175 -6.188 1.423 1.00 0.00 N ATOM 636 CA SER A 41 -7.845 -6.728 1.595 1.00 0.00 C ATOM 637 C SER A 41 -6.957 -6.351 0.397 1.00 0.00 C ATOM 638 O SER A 41 -5.924 -6.955 0.138 1.00 0.00 O ATOM 639 CB SER A 41 -7.895 -8.237 1.844 1.00 0.00 C ATOM 640 OG SER A 41 -8.742 -8.530 2.959 1.00 0.00 O ATOM 0 H SER A 41 -9.407 -5.468 2.107 1.00 0.00 H new ATOM 0 HA SER A 41 -7.392 -6.285 2.482 1.00 0.00 H new ATOM 0 HB2 SER A 41 -8.265 -8.747 0.954 1.00 0.00 H new ATOM 0 HB3 SER A 41 -6.890 -8.614 2.033 1.00 0.00 H new ATOM 0 HG SER A 41 -8.766 -9.499 3.106 1.00 0.00 H new ATOM 646 N GLU A 42 -7.359 -5.289 -0.278 1.00 0.00 N ATOM 647 CA GLU A 42 -6.698 -4.776 -1.364 1.00 0.00 C ATOM 648 C GLU A 42 -5.924 -3.627 -0.911 1.00 0.00 C ATOM 649 O GLU A 42 -6.410 -2.762 -0.187 1.00 0.00 O ATOM 650 CB GLU A 42 -7.656 -4.414 -2.468 1.00 0.00 C ATOM 651 CG GLU A 42 -8.153 -5.621 -3.216 1.00 0.00 C ATOM 652 CD GLU A 42 -9.169 -5.280 -4.271 1.00 0.00 C ATOM 653 OE1 GLU A 42 -8.803 -4.680 -5.304 1.00 0.00 O ATOM 654 OE2 GLU A 42 -10.362 -5.620 -4.094 1.00 0.00 O1- ATOM 0 H GLU A 42 -8.202 -4.768 -0.036 1.00 0.00 H new ATOM 0 HA GLU A 42 -6.027 -5.524 -1.787 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -8.505 -3.876 -2.046 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -7.163 -3.736 -3.165 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -7.307 -6.126 -3.683 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -8.593 -6.324 -2.509 1.00 0.00 H new ATOM 661 N GLN A 43 -4.760 -3.685 -1.291 1.00 0.00 N ATOM 662 CA GLN A 43 -3.716 -2.794 -0.918 1.00 0.00 C ATOM 663 C GLN A 43 -3.491 -1.779 -2.043 1.00 0.00 C ATOM 664 O GLN A 43 -3.319 -2.140 -3.211 1.00 0.00 O ATOM 665 CB GLN A 43 -2.495 -3.672 -0.679 1.00 0.00 C ATOM 666 CG GLN A 43 -2.758 -4.735 0.385 1.00 0.00 C ATOM 667 CD GLN A 43 -1.595 -5.652 0.670 1.00 0.00 C ATOM 668 OE1 GLN A 43 -1.439 -6.694 0.035 1.00 0.00 O ATOM 669 NE2 GLN A 43 -0.805 -5.317 1.643 1.00 0.00 N ATOM 0 H GLN A 43 -4.440 -4.411 -1.933 1.00 0.00 H new ATOM 0 HA GLN A 43 -3.945 -2.217 -0.022 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -2.207 -4.156 -1.612 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -1.655 -3.050 -0.371 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -3.045 -4.237 1.311 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -3.609 -5.339 0.071 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -0.961 -4.446 2.150 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -0.027 -5.925 1.901 1.00 0.00 H new ATOM 678 N PHE A 44 -3.531 -0.538 -1.678 1.00 0.00 N ATOM 679 CA PHE A 44 -3.406 0.596 -2.585 1.00 0.00 C ATOM 680 C PHE A 44 -2.108 1.335 -2.291 1.00 0.00 C ATOM 681 O PHE A 44 -1.694 1.362 -1.168 1.00 0.00 O ATOM 682 CB PHE A 44 -4.581 1.554 -2.345 1.00 0.00 C ATOM 683 CG PHE A 44 -5.949 0.978 -2.626 1.00 0.00 C ATOM 684 CD1 PHE A 44 -6.639 0.282 -1.647 1.00 0.00 C ATOM 685 CD2 PHE A 44 -6.541 1.138 -3.862 1.00 0.00 C ATOM 686 CE1 PHE A 44 -7.890 -0.241 -1.900 1.00 0.00 C ATOM 687 CE2 PHE A 44 -7.794 0.618 -4.119 1.00 0.00 C ATOM 688 CZ PHE A 44 -8.467 -0.074 -3.137 1.00 0.00 C ATOM 0 H PHE A 44 -3.656 -0.258 -0.705 1.00 0.00 H new ATOM 0 HA PHE A 44 -3.407 0.244 -3.617 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -4.551 1.887 -1.308 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -4.442 2.438 -2.968 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -6.192 0.147 -0.673 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -6.018 1.677 -4.638 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -8.416 -0.781 -1.127 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -8.246 0.754 -5.090 1.00 0.00 H new ATOM 0 HZ PHE A 44 -9.446 -0.485 -3.338 1.00 0.00 H new ATOM 698 N PRO A 45 -1.472 1.982 -3.279 1.00 0.00 N ATOM 699 CA PRO A 45 -0.186 2.674 -3.060 1.00 0.00 C ATOM 700 C PRO A 45 -0.294 3.815 -1.997 1.00 0.00 C ATOM 701 O PRO A 45 -1.379 4.311 -1.727 1.00 0.00 O ATOM 702 CB PRO A 45 0.146 3.247 -4.448 1.00 0.00 C ATOM 703 CG PRO A 45 -1.157 3.302 -5.161 1.00 0.00 C ATOM 704 CD PRO A 45 -1.948 2.133 -4.663 1.00 0.00 C ATOM 0 HA PRO A 45 0.579 2.004 -2.668 1.00 0.00 H new ATOM 0 HB2 PRO A 45 0.595 4.237 -4.370 1.00 0.00 H new ATOM 0 HB3 PRO A 45 0.859 2.614 -4.976 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -1.675 4.239 -4.957 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -1.014 3.246 -6.240 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -3.020 2.324 -4.703 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -1.761 1.237 -5.255 1.00 0.00 H new ATOM 712 N PRO A 46 0.839 4.262 -1.411 1.00 0.00 N ATOM 713 CA PRO A 46 0.854 5.303 -0.344 1.00 0.00 C ATOM 714 C PRO A 46 0.362 6.672 -0.842 1.00 0.00 C ATOM 715 O PRO A 46 0.016 7.561 -0.046 1.00 0.00 O ATOM 716 CB PRO A 46 2.342 5.395 0.024 1.00 0.00 C ATOM 717 CG PRO A 46 3.035 4.934 -1.188 1.00 0.00 C ATOM 718 CD PRO A 46 2.197 3.812 -1.721 1.00 0.00 C ATOM 0 HA PRO A 46 0.193 5.043 0.483 1.00 0.00 H new ATOM 0 HB2 PRO A 46 2.627 6.414 0.284 1.00 0.00 H new ATOM 0 HB3 PRO A 46 2.581 4.768 0.883 1.00 0.00 H new ATOM 0 HG2 PRO A 46 3.126 5.738 -1.918 1.00 0.00 H new ATOM 0 HG3 PRO A 46 4.045 4.595 -0.959 1.00 0.00 H new ATOM 0 HD2 PRO A 46 2.343 3.668 -2.792 1.00 0.00 H new ATOM 0 HD3 PRO A 46 2.432 2.864 -1.237 1.00 0.00 H new ATOM 726 N ASP A 47 0.339 6.828 -2.145 1.00 0.00 N ATOM 727 CA ASP A 47 -0.104 8.054 -2.786 1.00 0.00 C ATOM 728 C ASP A 47 -1.606 8.026 -3.051 1.00 0.00 C ATOM 729 O ASP A 47 -2.177 9.004 -3.557 1.00 0.00 O ATOM 730 CB ASP A 47 0.661 8.304 -4.091 1.00 0.00 C ATOM 731 CG ASP A 47 0.506 7.182 -5.087 1.00 0.00 C ATOM 732 OD1 ASP A 47 -0.479 7.171 -5.852 1.00 0.00 O1- ATOM 733 OD2 ASP A 47 1.385 6.292 -5.130 1.00 0.00 O ATOM 0 H ASP A 47 0.629 6.103 -2.801 1.00 0.00 H new ATOM 0 HA ASP A 47 0.108 8.875 -2.101 1.00 0.00 H new ATOM 0 HB2 ASP A 47 0.309 9.233 -4.540 1.00 0.00 H new ATOM 0 HB3 ASP A 47 1.719 8.439 -3.866 1.00 0.00 H new ATOM 738 N TYR A 48 -2.250 6.912 -2.704 1.00 0.00 N ATOM 739 CA TYR A 48 -3.645 6.786 -2.814 1.00 0.00 C ATOM 740 C TYR A 48 -4.190 7.620 -1.701 1.00 0.00 C ATOM 741 O TYR A 48 -3.860 7.420 -0.522 1.00 0.00 O ATOM 742 CB TYR A 48 -4.082 5.330 -2.657 1.00 0.00 C ATOM 743 CG TYR A 48 -5.257 4.948 -3.524 1.00 0.00 C ATOM 744 CD1 TYR A 48 -5.061 4.613 -4.850 1.00 0.00 C ATOM 745 CD2 TYR A 48 -6.548 4.921 -3.029 1.00 0.00 C ATOM 746 CE1 TYR A 48 -6.112 4.263 -5.661 1.00 0.00 C ATOM 747 CE2 TYR A 48 -7.617 4.573 -3.840 1.00 0.00 C ATOM 748 CZ TYR A 48 -7.392 4.244 -5.157 1.00 0.00 C ATOM 749 OH TYR A 48 -8.452 3.892 -5.972 1.00 0.00 O ATOM 0 H TYR A 48 -1.784 6.081 -2.338 1.00 0.00 H new ATOM 0 HA TYR A 48 -4.006 7.107 -3.791 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -3.240 4.680 -2.896 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -4.339 5.148 -1.613 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -4.061 4.627 -5.257 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -6.726 5.175 -1.995 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -5.934 4.003 -6.694 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -8.620 4.560 -3.441 1.00 0.00 H new ATOM 0 HH TYR A 48 -9.286 3.929 -5.458 1.00 0.00 H new ATOM 759 N ASP A 49 -4.939 8.563 -2.097 1.00 0.00 N ATOM 760 CA ASP A 49 -5.482 9.590 -1.274 1.00 0.00 C ATOM 761 C ASP A 49 -6.263 8.973 -0.169 1.00 0.00 C ATOM 762 O ASP A 49 -7.058 8.067 -0.401 1.00 0.00 O ATOM 763 CB ASP A 49 -6.445 10.443 -2.079 1.00 0.00 C ATOM 764 CG ASP A 49 -6.591 11.827 -1.540 1.00 0.00 C ATOM 765 OD1 ASP A 49 -7.441 12.033 -0.662 1.00 0.00 O ATOM 766 OD2 ASP A 49 -5.860 12.721 -1.982 1.00 0.00 O1- ATOM 0 H ASP A 49 -5.217 8.657 -3.074 1.00 0.00 H new ATOM 0 HA ASP A 49 -4.661 10.195 -0.889 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -6.099 10.496 -3.111 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -7.422 9.961 -2.095 1.00 0.00 H new ATOM 771 N GLN A 50 -6.039 9.444 1.000 1.00 0.00 N ATOM 772 CA GLN A 50 -6.779 8.988 2.171 1.00 0.00 C ATOM 773 C GLN A 50 -8.274 9.100 1.957 1.00 0.00 C ATOM 774 O GLN A 50 -9.009 8.194 2.278 1.00 0.00 O ATOM 775 CB GLN A 50 -6.350 9.725 3.439 1.00 0.00 C ATOM 776 CG GLN A 50 -5.076 9.177 4.065 1.00 0.00 C ATOM 777 CD GLN A 50 -5.243 7.736 4.570 1.00 0.00 C ATOM 778 OE1 GLN A 50 -6.445 7.388 5.012 1.00 0.00 O flip ATOM 779 NE2 GLN A 50 -4.285 6.946 4.587 1.00 0.00 N flip ATOM 0 H GLN A 50 -5.340 10.160 1.199 1.00 0.00 H new ATOM 0 HA GLN A 50 -6.538 7.934 2.310 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -6.204 10.779 3.204 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -7.156 9.670 4.171 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -4.271 9.211 3.331 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -4.778 9.818 4.895 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -3.373 7.243 4.240 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -4.410 6.000 4.948 1.00 0.00 H new ATOM 788 N GLN A 51 -8.689 10.164 1.324 1.00 0.00 N ATOM 789 CA GLN A 51 -10.077 10.383 1.043 1.00 0.00 C ATOM 790 C GLN A 51 -10.588 9.489 -0.061 1.00 0.00 C ATOM 791 O GLN A 51 -11.700 9.005 0.028 1.00 0.00 O ATOM 792 CB GLN A 51 -10.360 11.841 0.763 1.00 0.00 C ATOM 793 CG GLN A 51 -10.369 12.680 2.018 1.00 0.00 C ATOM 794 CD GLN A 51 -11.519 12.307 2.931 1.00 0.00 C ATOM 795 OE1 GLN A 51 -12.572 11.876 2.473 1.00 0.00 O ATOM 796 NE2 GLN A 51 -11.329 12.434 4.205 1.00 0.00 N ATOM 0 H GLN A 51 -8.071 10.903 0.989 1.00 0.00 H new ATOM 0 HA GLN A 51 -10.629 10.109 1.942 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -9.607 12.228 0.076 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -11.324 11.931 0.263 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -9.426 12.551 2.549 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -10.443 13.734 1.751 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -10.442 12.796 4.555 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -12.067 12.172 4.859 1.00 0.00 H new ATOM 805 N VAL A 52 -9.761 9.198 -1.068 1.00 0.00 N ATOM 806 CA VAL A 52 -10.216 8.330 -2.148 1.00 0.00 C ATOM 807 C VAL A 52 -10.296 6.910 -1.633 1.00 0.00 C ATOM 808 O VAL A 52 -11.161 6.141 -2.019 1.00 0.00 O ATOM 809 CB VAL A 52 -9.356 8.404 -3.457 1.00 0.00 C ATOM 810 CG1 VAL A 52 -9.303 9.774 -4.046 1.00 0.00 C ATOM 811 CG2 VAL A 52 -7.983 7.822 -3.324 1.00 0.00 C ATOM 0 H VAL A 52 -8.804 9.539 -1.156 1.00 0.00 H new ATOM 0 HA VAL A 52 -11.200 8.691 -2.448 1.00 0.00 H new ATOM 0 HB VAL A 52 -9.892 7.765 -4.158 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -8.693 9.758 -4.949 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -10.312 10.102 -4.295 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -8.865 10.464 -3.324 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -7.455 7.914 -4.273 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -7.434 8.359 -2.550 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -8.059 6.769 -3.051 1.00 0.00 H new ATOM 821 N PHE A 53 -9.415 6.611 -0.699 1.00 0.00 N ATOM 822 CA PHE A 53 -9.366 5.335 -0.061 1.00 0.00 C ATOM 823 C PHE A 53 -10.571 5.179 0.863 1.00 0.00 C ATOM 824 O PHE A 53 -11.287 4.187 0.794 1.00 0.00 O ATOM 825 CB PHE A 53 -8.042 5.181 0.711 1.00 0.00 C ATOM 826 CG PHE A 53 -7.927 3.933 1.540 1.00 0.00 C ATOM 827 CD1 PHE A 53 -7.676 2.709 0.950 1.00 0.00 C ATOM 828 CD2 PHE A 53 -8.071 3.994 2.916 1.00 0.00 C ATOM 829 CE1 PHE A 53 -7.571 1.569 1.717 1.00 0.00 C ATOM 830 CE2 PHE A 53 -7.966 2.860 3.685 1.00 0.00 C ATOM 831 CZ PHE A 53 -7.717 1.647 3.087 1.00 0.00 C ATOM 0 H PHE A 53 -8.708 7.266 -0.366 1.00 0.00 H new ATOM 0 HA PHE A 53 -9.407 4.547 -0.813 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -7.219 5.201 -0.003 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -7.918 6.045 1.364 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -7.561 2.645 -0.122 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -8.268 4.944 3.390 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -7.375 0.617 1.247 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -8.079 2.921 4.757 1.00 0.00 H new ATOM 0 HZ PHE A 53 -7.636 0.755 3.690 1.00 0.00 H new ATOM 841 N GLU A 54 -10.808 6.186 1.707 1.00 0.00 N ATOM 842 CA GLU A 54 -11.948 6.157 2.620 1.00 0.00 C ATOM 843 C GLU A 54 -13.258 6.090 1.859 1.00 0.00 C ATOM 844 O GLU A 54 -14.129 5.287 2.181 1.00 0.00 O ATOM 845 CB GLU A 54 -11.961 7.366 3.527 1.00 0.00 C ATOM 846 CG GLU A 54 -10.884 7.405 4.582 1.00 0.00 C ATOM 847 CD GLU A 54 -10.970 8.663 5.401 1.00 0.00 C ATOM 848 OE1 GLU A 54 -12.099 9.038 5.816 1.00 0.00 O1- ATOM 849 OE2 GLU A 54 -9.933 9.319 5.627 1.00 0.00 O ATOM 0 H GLU A 54 -10.230 7.024 1.776 1.00 0.00 H new ATOM 0 HA GLU A 54 -11.841 5.260 3.229 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -11.872 8.261 2.910 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -12.931 7.415 4.022 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -10.978 6.536 5.234 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -9.904 7.343 4.108 1.00 0.00 H new ATOM 856 N ARG A 55 -13.381 6.928 0.837 1.00 0.00 N ATOM 857 CA ARG A 55 -14.573 6.954 -0.012 1.00 0.00 C ATOM 858 C ARG A 55 -14.790 5.603 -0.675 1.00 0.00 C ATOM 859 O ARG A 55 -15.928 5.152 -0.795 1.00 0.00 O ATOM 860 CB ARG A 55 -14.495 8.090 -1.040 1.00 0.00 C ATOM 861 CG ARG A 55 -15.026 9.488 -0.586 1.00 0.00 C ATOM 862 CD ARG A 55 -14.567 9.943 0.814 1.00 0.00 C ATOM 863 NE ARG A 55 -15.333 9.278 1.885 1.00 0.00 N ATOM 864 CZ ARG A 55 -14.991 9.195 3.181 1.00 0.00 C ATOM 865 NH1 ARG A 55 -13.927 9.842 3.653 1.00 0.00 N1+ ATOM 866 NH2 ARG A 55 -15.765 8.505 4.005 1.00 0.00 N ATOM 0 H ARG A 55 -12.665 7.605 0.572 1.00 0.00 H new ATOM 0 HA ARG A 55 -15.439 7.153 0.619 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -13.454 8.204 -1.342 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -15.053 7.786 -1.926 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -14.708 10.234 -1.315 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -16.116 9.468 -0.605 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -13.506 9.725 0.937 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -14.683 11.023 0.901 1.00 0.00 H new ATOM 0 HE ARG A 55 -16.212 8.836 1.614 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -13.358 10.412 3.027 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -13.682 9.768 4.640 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -16.605 8.047 3.652 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -15.521 8.431 4.993 1.00 0.00 H new ATOM 880 N HIS A 56 -13.689 4.956 -1.079 1.00 0.00 N ATOM 881 CA HIS A 56 -13.722 3.589 -1.590 1.00 0.00 C ATOM 882 C HIS A 56 -14.339 2.665 -0.565 1.00 0.00 C ATOM 883 O HIS A 56 -15.342 2.029 -0.836 1.00 0.00 O ATOM 884 CB HIS A 56 -12.287 3.095 -1.974 1.00 0.00 C ATOM 885 CG HIS A 56 -12.105 1.577 -2.037 1.00 0.00 C ATOM 886 ND1 HIS A 56 -12.568 0.778 -3.046 1.00 0.00 N ATOM 887 CD2 HIS A 56 -11.508 0.742 -1.147 1.00 0.00 C ATOM 888 CE1 HIS A 56 -12.258 -0.504 -2.736 1.00 0.00 C ATOM 889 NE2 HIS A 56 -11.614 -0.581 -1.578 1.00 0.00 N ATOM 0 H HIS A 56 -12.756 5.368 -1.059 1.00 0.00 H new ATOM 0 HA HIS A 56 -14.334 3.578 -2.492 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -12.026 3.515 -2.945 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -11.578 3.498 -1.251 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -13.059 1.092 -3.883 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -11.021 1.057 -0.236 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -12.504 -1.356 -3.353 1.00 0.00 H new ATOM 897 N VAL A 57 -13.789 2.687 0.631 1.00 0.00 N ATOM 898 CA VAL A 57 -14.151 1.751 1.689 1.00 0.00 C ATOM 899 C VAL A 57 -15.601 1.920 2.070 1.00 0.00 C ATOM 900 O VAL A 57 -16.345 0.962 2.272 1.00 0.00 O ATOM 901 CB VAL A 57 -13.221 1.926 2.925 1.00 0.00 C ATOM 902 CG1 VAL A 57 -13.637 1.029 4.072 1.00 0.00 C ATOM 903 CG2 VAL A 57 -11.795 1.613 2.532 1.00 0.00 C ATOM 0 H VAL A 57 -13.071 3.359 0.904 1.00 0.00 H new ATOM 0 HA VAL A 57 -14.016 0.737 1.313 1.00 0.00 H new ATOM 0 HB VAL A 57 -13.302 2.960 3.261 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -12.963 1.181 4.915 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -14.656 1.272 4.373 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -13.592 -0.013 3.754 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -11.144 1.736 3.397 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -11.733 0.585 2.174 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -11.478 2.292 1.741 1.00 0.00 H new ATOM 913 N GLN A 58 -16.015 3.125 2.074 1.00 0.00 N ATOM 914 CA GLN A 58 -17.339 3.453 2.451 1.00 0.00 C ATOM 915 C GLN A 58 -18.395 3.046 1.417 1.00 0.00 C ATOM 916 O GLN A 58 -19.542 2.923 1.764 1.00 0.00 O ATOM 917 CB GLN A 58 -17.428 4.913 2.808 1.00 0.00 C ATOM 918 CG GLN A 58 -16.707 5.270 4.097 1.00 0.00 C ATOM 919 CD GLN A 58 -17.207 4.474 5.285 1.00 0.00 C ATOM 920 OE1 GLN A 58 -18.135 4.877 5.964 1.00 0.00 O ATOM 921 NE2 GLN A 58 -16.604 3.347 5.541 1.00 0.00 N ATOM 0 H GLN A 58 -15.440 3.926 1.813 1.00 0.00 H new ATOM 0 HA GLN A 58 -17.575 2.860 3.335 1.00 0.00 H new ATOM 0 HB2 GLN A 58 -17.011 5.504 1.993 1.00 0.00 H new ATOM 0 HB3 GLN A 58 -18.478 5.193 2.899 1.00 0.00 H new ATOM 0 HG2 GLN A 58 -15.638 5.095 3.971 1.00 0.00 H new ATOM 0 HG3 GLN A 58 -16.835 6.334 4.298 1.00 0.00 H new ATOM 0 HE21 GLN A 58 -15.830 3.038 4.953 1.00 0.00 H new ATOM 0 HE22 GLN A 58 -16.906 2.774 6.329 1.00 0.00 H new