USER MOD reduce.3.24.130724 H: found=0, std=0, add=355, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 355 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.0124 X(o=-0.012,f=0) USER MOD Single : A 19 MET CE :methyl -157:sc= -0.0471 (180deg=-0.298) USER MOD Single : A 23 MET CE :methyl 172:sc= -4.97! (180deg=-5.2!) USER MOD Single : A 26 CYS SG : rot 74:sc= -3.2 USER MOD Single : A 28 LYS NZ :NH3+ -149:sc= 0.0945 (180deg=0.000643) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 29:sc= -2.48 USER MOD Single : A 35 ASN : amide:sc= -1.21 K(o=-1.2,f=-1.8) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 42 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 43 ASN : amide:sc= -0.233 K(o=-0.23,f=-1.6!) USER MOD Single : A 46 MET CE :methyl 148:sc= -6.16! (180deg=-8.63!) USER MOD Single : A 47 SER OG : rot 88:sc= 0.0549 USER MOD Single : A 48 HIS : no HD1:sc= -15.5! C(o=-15!,f=-16!) USER MOD Single : A 49 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 56 ASN : amide:sc= -7.84! C(o=-7.8!,f=-8.4!) USER MOD ----------------------------------------------------------------- ATOM 66 N LEU A 8 4.032 12.283 1.389 1.00 0.00 N ATOM 67 CA LEU A 8 2.929 11.347 1.253 1.00 0.00 C ATOM 68 C LEU A 8 1.606 12.113 1.306 1.00 0.00 C ATOM 69 O LEU A 8 1.567 13.262 1.744 1.00 0.00 O ATOM 70 CB LEU A 8 3.037 10.235 2.299 1.00 0.00 C ATOM 71 CG LEU A 8 3.314 8.831 1.758 1.00 0.00 C ATOM 72 CD1 LEU A 8 4.748 8.716 1.237 1.00 0.00 C ATOM 73 CD2 LEU A 8 3.001 7.766 2.812 1.00 0.00 C ATOM 0 HA LEU A 8 2.971 10.848 0.285 1.00 0.00 H new ATOM 0 HB2 LEU A 8 3.831 10.497 2.998 1.00 0.00 H new ATOM 0 HB3 LEU A 8 2.108 10.207 2.868 1.00 0.00 H new ATOM 0 HG LEU A 8 2.649 8.654 0.912 1.00 0.00 H new ATOM 0 HD11 LEU A 8 4.918 7.708 0.858 1.00 0.00 H new ATOM 0 HD12 LEU A 8 4.902 9.436 0.433 1.00 0.00 H new ATOM 0 HD13 LEU A 8 5.447 8.922 2.048 1.00 0.00 H new ATOM 0 HD21 LEU A 8 3.206 6.777 2.402 1.00 0.00 H new ATOM 0 HD22 LEU A 8 3.623 7.931 3.692 1.00 0.00 H new ATOM 0 HD23 LEU A 8 1.950 7.831 3.094 1.00 0.00 H new ATOM 85 N ASP A 9 0.554 11.447 0.853 1.00 0.00 N ATOM 86 CA ASP A 9 -0.767 12.051 0.843 1.00 0.00 C ATOM 87 C ASP A 9 -1.789 11.042 1.373 1.00 0.00 C ATOM 88 O ASP A 9 -2.168 10.109 0.667 1.00 0.00 O ATOM 89 CB ASP A 9 -1.183 12.443 -0.576 1.00 0.00 C ATOM 90 CG ASP A 9 -2.337 13.444 -0.658 1.00 0.00 C ATOM 91 OD1 ASP A 9 -3.449 13.063 -0.231 1.00 0.00 O ATOM 92 OD2 ASP A 9 -2.083 14.566 -1.146 1.00 0.00 O ATOM 0 H ASP A 9 0.590 10.494 0.490 1.00 0.00 H new ATOM 0 HA ASP A 9 -0.734 12.943 1.469 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -0.319 12.865 -1.088 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -1.465 11.541 -1.118 1.00 0.00 H new ATOM 97 N GLU A 10 -2.205 11.264 2.611 1.00 0.00 N ATOM 98 CA GLU A 10 -3.175 10.386 3.243 1.00 0.00 C ATOM 99 C GLU A 10 -4.463 10.337 2.419 1.00 0.00 C ATOM 100 O GLU A 10 -5.016 9.262 2.190 1.00 0.00 O ATOM 101 CB GLU A 10 -3.460 10.829 4.680 1.00 0.00 C ATOM 102 CG GLU A 10 -2.304 10.455 5.609 1.00 0.00 C ATOM 103 CD GLU A 10 -1.047 11.260 5.273 1.00 0.00 C ATOM 104 OE1 GLU A 10 -1.124 12.503 5.381 1.00 0.00 O ATOM 105 OE2 GLU A 10 -0.039 10.614 4.915 1.00 0.00 O ATOM 0 H GLU A 10 -1.888 12.039 3.193 1.00 0.00 H new ATOM 0 HA GLU A 10 -2.755 9.381 3.283 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -3.619 11.907 4.707 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -4.380 10.362 5.032 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -2.591 10.638 6.644 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -2.092 9.389 5.521 1.00 0.00 H new ATOM 112 N SER A 11 -4.902 11.513 1.995 1.00 0.00 N ATOM 113 CA SER A 11 -6.114 11.617 1.201 1.00 0.00 C ATOM 114 C SER A 11 -6.117 10.546 0.108 1.00 0.00 C ATOM 115 O SER A 11 -7.149 9.934 -0.164 1.00 0.00 O ATOM 116 CB SER A 11 -6.248 13.009 0.580 1.00 0.00 C ATOM 117 OG SER A 11 -7.516 13.597 0.858 1.00 0.00 O ATOM 0 H SER A 11 -4.440 12.402 2.186 1.00 0.00 H new ATOM 0 HA SER A 11 -6.968 11.458 1.859 1.00 0.00 H new ATOM 0 HB2 SER A 11 -5.457 13.654 0.962 1.00 0.00 H new ATOM 0 HB3 SER A 11 -6.109 12.940 -0.499 1.00 0.00 H new ATOM 0 HG SER A 11 -7.562 14.485 0.446 1.00 0.00 H new ATOM 123 N VAL A 12 -4.951 10.352 -0.490 1.00 0.00 N ATOM 124 CA VAL A 12 -4.806 9.366 -1.547 1.00 0.00 C ATOM 125 C VAL A 12 -4.937 7.963 -0.951 1.00 0.00 C ATOM 126 O VAL A 12 -5.625 7.109 -1.509 1.00 0.00 O ATOM 127 CB VAL A 12 -3.483 9.581 -2.285 1.00 0.00 C ATOM 128 CG1 VAL A 12 -3.186 8.413 -3.229 1.00 0.00 C ATOM 129 CG2 VAL A 12 -3.486 10.910 -3.041 1.00 0.00 C ATOM 0 H VAL A 12 -4.097 10.861 -0.262 1.00 0.00 H new ATOM 0 HA VAL A 12 -5.598 9.480 -2.287 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.687 9.622 -1.541 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -2.240 8.591 -3.741 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -3.120 7.489 -2.655 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -3.986 8.327 -3.964 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -2.534 11.038 -3.556 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -4.296 10.912 -3.770 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -3.630 11.729 -2.336 1.00 0.00 H new ATOM 139 N ILE A 13 -4.267 7.768 0.175 1.00 0.00 N ATOM 140 CA ILE A 13 -4.300 6.483 0.853 1.00 0.00 C ATOM 141 C ILE A 13 -5.747 6.137 1.210 1.00 0.00 C ATOM 142 O ILE A 13 -6.223 5.046 0.901 1.00 0.00 O ATOM 143 CB ILE A 13 -3.353 6.487 2.055 1.00 0.00 C ATOM 144 CG1 ILE A 13 -1.909 6.735 1.615 1.00 0.00 C ATOM 145 CG2 ILE A 13 -3.492 5.196 2.866 1.00 0.00 C ATOM 146 CD1 ILE A 13 -1.175 7.624 2.621 1.00 0.00 C ATOM 0 H ILE A 13 -3.698 8.478 0.635 1.00 0.00 H new ATOM 0 HA ILE A 13 -3.937 5.694 0.194 1.00 0.00 H new ATOM 0 HB ILE A 13 -3.635 7.311 2.710 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -1.387 5.783 1.516 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -1.900 7.207 0.633 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -2.808 5.224 3.714 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -4.516 5.102 3.228 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -3.251 4.341 2.234 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -0.151 7.785 2.285 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -1.686 8.584 2.699 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -1.164 7.138 3.596 1.00 0.00 H new ATOM 158 N ILE A 14 -6.406 7.087 1.857 1.00 0.00 N ATOM 159 CA ILE A 14 -7.789 6.896 2.260 1.00 0.00 C ATOM 160 C ILE A 14 -8.590 6.350 1.077 1.00 0.00 C ATOM 161 O ILE A 14 -9.292 5.348 1.207 1.00 0.00 O ATOM 162 CB ILE A 14 -8.360 8.190 2.845 1.00 0.00 C ATOM 163 CG1 ILE A 14 -7.900 8.389 4.290 1.00 0.00 C ATOM 164 CG2 ILE A 14 -9.885 8.223 2.719 1.00 0.00 C ATOM 165 CD1 ILE A 14 -6.746 9.391 4.365 1.00 0.00 C ATOM 0 H ILE A 14 -6.008 7.991 2.112 1.00 0.00 H new ATOM 0 HA ILE A 14 -7.855 6.156 3.058 1.00 0.00 H new ATOM 0 HB ILE A 14 -7.971 9.027 2.265 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -8.734 8.744 4.895 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -7.585 7.434 4.710 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -10.265 9.153 3.142 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -10.165 8.162 1.667 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -10.313 7.378 3.258 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -6.438 9.514 5.403 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -5.905 9.022 3.778 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -7.072 10.352 3.967 1.00 0.00 H new ATOM 177 N GLN A 15 -8.458 7.033 -0.051 1.00 0.00 N ATOM 178 CA GLN A 15 -9.161 6.628 -1.257 1.00 0.00 C ATOM 179 C GLN A 15 -8.948 5.136 -1.520 1.00 0.00 C ATOM 180 O GLN A 15 -9.907 4.367 -1.566 1.00 0.00 O ATOM 181 CB GLN A 15 -8.716 7.466 -2.458 1.00 0.00 C ATOM 182 CG GLN A 15 -8.855 8.961 -2.165 1.00 0.00 C ATOM 183 CD GLN A 15 -9.769 9.638 -3.188 1.00 0.00 C ATOM 184 OE1 GLN A 15 -10.960 9.383 -3.259 1.00 0.00 O ATOM 185 NE2 GLN A 15 -9.147 10.512 -3.975 1.00 0.00 N ATOM 0 H GLN A 15 -7.875 7.864 -0.155 1.00 0.00 H new ATOM 0 HA GLN A 15 -10.227 6.802 -1.109 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -7.679 7.235 -2.703 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -9.316 7.205 -3.330 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -9.258 9.103 -1.162 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -7.872 9.432 -2.183 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -8.147 10.678 -3.862 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -9.670 11.016 -4.691 1.00 0.00 H new ATOM 194 N LEU A 16 -7.685 4.771 -1.686 1.00 0.00 N ATOM 195 CA LEU A 16 -7.335 3.385 -1.944 1.00 0.00 C ATOM 196 C LEU A 16 -8.039 2.487 -0.924 1.00 0.00 C ATOM 197 O LEU A 16 -8.698 1.518 -1.296 1.00 0.00 O ATOM 198 CB LEU A 16 -5.815 3.213 -1.968 1.00 0.00 C ATOM 199 CG LEU A 16 -5.074 3.955 -3.083 1.00 0.00 C ATOM 200 CD1 LEU A 16 -3.637 4.277 -2.666 1.00 0.00 C ATOM 201 CD2 LEU A 16 -5.127 3.169 -4.394 1.00 0.00 C ATOM 0 H LEU A 16 -6.892 5.411 -1.647 1.00 0.00 H new ATOM 0 HA LEU A 16 -7.684 3.081 -2.931 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.416 3.546 -1.010 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -5.591 2.150 -2.055 1.00 0.00 H new ATOM 0 HG LEU A 16 -5.580 4.905 -3.256 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.133 4.804 -3.476 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -3.649 4.906 -1.776 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -3.105 3.351 -2.449 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.593 3.718 -5.169 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -4.660 2.194 -4.253 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -6.166 3.033 -4.695 1.00 0.00 H new ATOM 213 N VAL A 17 -7.875 2.842 0.342 1.00 0.00 N ATOM 214 CA VAL A 17 -8.486 2.081 1.418 1.00 0.00 C ATOM 215 C VAL A 17 -10.003 2.055 1.220 1.00 0.00 C ATOM 216 O VAL A 17 -10.649 1.039 1.474 1.00 0.00 O ATOM 217 CB VAL A 17 -8.070 2.660 2.771 1.00 0.00 C ATOM 218 CG1 VAL A 17 -8.902 2.058 3.905 1.00 0.00 C ATOM 219 CG2 VAL A 17 -6.574 2.454 3.019 1.00 0.00 C ATOM 0 H VAL A 17 -7.327 3.647 0.647 1.00 0.00 H new ATOM 0 HA VAL A 17 -8.138 1.048 1.401 1.00 0.00 H new ATOM 0 HB VAL A 17 -8.261 3.733 2.749 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -8.586 2.487 4.856 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -9.956 2.280 3.740 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -8.758 0.978 3.928 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -6.304 2.875 3.988 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -6.347 1.388 3.011 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -6.003 2.952 2.235 1.00 0.00 H new ATOM 229 N GLU A 18 -10.529 3.185 0.769 1.00 0.00 N ATOM 230 CA GLU A 18 -11.958 3.304 0.534 1.00 0.00 C ATOM 231 C GLU A 18 -12.432 2.209 -0.424 1.00 0.00 C ATOM 232 O GLU A 18 -13.523 1.666 -0.260 1.00 0.00 O ATOM 233 CB GLU A 18 -12.311 4.693 -0.003 1.00 0.00 C ATOM 234 CG GLU A 18 -13.279 5.414 0.937 1.00 0.00 C ATOM 235 CD GLU A 18 -14.124 6.437 0.174 1.00 0.00 C ATOM 236 OE1 GLU A 18 -13.511 7.262 -0.536 1.00 0.00 O ATOM 237 OE2 GLU A 18 -15.364 6.370 0.319 1.00 0.00 O ATOM 0 H GLU A 18 -9.991 4.026 0.560 1.00 0.00 H new ATOM 0 HA GLU A 18 -12.475 3.176 1.485 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -11.402 5.284 -0.118 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -12.759 4.601 -0.992 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -13.931 4.687 1.421 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -12.719 5.916 1.726 1.00 0.00 H new ATOM 244 N MET A 19 -11.588 1.918 -1.403 1.00 0.00 N ATOM 245 CA MET A 19 -11.907 0.898 -2.387 1.00 0.00 C ATOM 246 C MET A 19 -11.899 -0.495 -1.755 1.00 0.00 C ATOM 247 O MET A 19 -12.421 -1.447 -2.334 1.00 0.00 O ATOM 248 CB MET A 19 -10.885 0.948 -3.525 1.00 0.00 C ATOM 249 CG MET A 19 -11.175 2.115 -4.471 1.00 0.00 C ATOM 250 SD MET A 19 -11.620 1.495 -6.085 1.00 0.00 S ATOM 251 CE MET A 19 -10.049 0.822 -6.602 1.00 0.00 C ATOM 0 H MET A 19 -10.684 2.371 -1.536 1.00 0.00 H new ATOM 0 HA MET A 19 -12.906 1.095 -2.775 1.00 0.00 H new ATOM 0 HB2 MET A 19 -9.881 1.050 -3.113 1.00 0.00 H new ATOM 0 HB3 MET A 19 -10.908 0.010 -4.081 1.00 0.00 H new ATOM 0 HG2 MET A 19 -11.984 2.726 -4.071 1.00 0.00 H new ATOM 0 HG3 MET A 19 -10.298 2.758 -4.548 1.00 0.00 H new ATOM 0 HE1 MET A 19 -10.017 0.768 -7.690 1.00 0.00 H new ATOM 0 HE2 MET A 19 -9.243 1.464 -6.247 1.00 0.00 H new ATOM 0 HE3 MET A 19 -9.927 -0.178 -6.185 1.00 0.00 H new ATOM 261 N GLY A 20 -11.301 -0.571 -0.575 1.00 0.00 N ATOM 262 CA GLY A 20 -11.219 -1.832 0.142 1.00 0.00 C ATOM 263 C GLY A 20 -9.797 -2.394 0.101 1.00 0.00 C ATOM 264 O GLY A 20 -9.584 -3.523 -0.339 1.00 0.00 O ATOM 0 H GLY A 20 -10.869 0.220 -0.098 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -11.527 -1.686 1.177 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -11.911 -2.550 -0.298 1.00 0.00 H new ATOM 268 N PHE A 21 -8.859 -1.581 0.566 1.00 0.00 N ATOM 269 CA PHE A 21 -7.463 -1.983 0.587 1.00 0.00 C ATOM 270 C PHE A 21 -6.816 -1.643 1.931 1.00 0.00 C ATOM 271 O PHE A 21 -7.304 -0.781 2.660 1.00 0.00 O ATOM 272 CB PHE A 21 -6.755 -1.199 -0.519 1.00 0.00 C ATOM 273 CG PHE A 21 -7.121 -1.651 -1.934 1.00 0.00 C ATOM 274 CD1 PHE A 21 -7.226 -2.977 -2.219 1.00 0.00 C ATOM 275 CD2 PHE A 21 -7.343 -0.727 -2.907 1.00 0.00 C ATOM 276 CE1 PHE A 21 -7.567 -3.396 -3.532 1.00 0.00 C ATOM 277 CE2 PHE A 21 -7.683 -1.147 -4.221 1.00 0.00 C ATOM 278 CZ PHE A 21 -7.788 -2.472 -4.505 1.00 0.00 C ATOM 0 H PHE A 21 -9.039 -0.646 0.931 1.00 0.00 H new ATOM 0 HA PHE A 21 -7.383 -3.060 0.437 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.997 -0.142 -0.412 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -5.677 -1.295 -0.385 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -7.050 -3.711 -1.447 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -7.261 0.326 -2.681 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -7.651 -4.449 -3.758 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -7.858 -0.413 -4.994 1.00 0.00 H new ATOM 0 HZ PHE A 21 -8.047 -2.791 -5.504 1.00 0.00 H new ATOM 288 N PRO A 22 -5.697 -2.358 2.227 1.00 0.00 N ATOM 289 CA PRO A 22 -4.977 -2.141 3.471 1.00 0.00 C ATOM 290 C PRO A 22 -4.175 -0.839 3.420 1.00 0.00 C ATOM 291 O PRO A 22 -3.477 -0.573 2.442 1.00 0.00 O ATOM 292 CB PRO A 22 -4.102 -3.372 3.639 1.00 0.00 C ATOM 293 CG PRO A 22 -4.014 -4.012 2.263 1.00 0.00 C ATOM 294 CD PRO A 22 -5.089 -3.387 1.389 1.00 0.00 C ATOM 0 HA PRO A 22 -5.642 -2.022 4.327 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -3.113 -3.101 4.007 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -4.534 -4.062 4.364 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -3.027 -3.850 1.829 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.158 -5.090 2.333 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -4.662 -2.958 0.482 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -5.825 -4.128 1.075 1.00 0.00 H new ATOM 302 N MET A 23 -4.301 -0.061 4.485 1.00 0.00 N ATOM 303 CA MET A 23 -3.596 1.206 4.574 1.00 0.00 C ATOM 304 C MET A 23 -2.108 1.029 4.266 1.00 0.00 C ATOM 305 O MET A 23 -1.600 1.588 3.296 1.00 0.00 O ATOM 306 CB MET A 23 -3.761 1.785 5.981 1.00 0.00 C ATOM 307 CG MET A 23 -5.240 1.914 6.350 1.00 0.00 C ATOM 308 SD MET A 23 -5.540 3.493 7.127 1.00 0.00 S ATOM 309 CE MET A 23 -6.602 4.243 5.904 1.00 0.00 C ATOM 0 H MET A 23 -4.881 -0.284 5.294 1.00 0.00 H new ATOM 0 HA MET A 23 -4.021 1.889 3.838 1.00 0.00 H new ATOM 0 HB2 MET A 23 -3.257 1.144 6.704 1.00 0.00 H new ATOM 0 HB3 MET A 23 -3.282 2.763 6.034 1.00 0.00 H new ATOM 0 HG2 MET A 23 -5.856 1.816 5.456 1.00 0.00 H new ATOM 0 HG3 MET A 23 -5.527 1.107 7.024 1.00 0.00 H new ATOM 0 HE1 MET A 23 -7.000 5.180 6.293 1.00 0.00 H new ATOM 0 HE2 MET A 23 -6.030 4.440 4.997 1.00 0.00 H new ATOM 0 HE3 MET A 23 -7.425 3.567 5.673 1.00 0.00 H new ATOM 319 N ASP A 24 -1.450 0.248 5.111 1.00 0.00 N ATOM 320 CA ASP A 24 -0.031 -0.010 4.942 1.00 0.00 C ATOM 321 C ASP A 24 0.276 -0.196 3.454 1.00 0.00 C ATOM 322 O ASP A 24 1.093 0.530 2.890 1.00 0.00 O ATOM 323 CB ASP A 24 0.388 -1.287 5.674 1.00 0.00 C ATOM 324 CG ASP A 24 -0.139 -1.415 7.104 1.00 0.00 C ATOM 325 OD1 ASP A 24 0.015 -0.429 7.856 1.00 0.00 O ATOM 326 OD2 ASP A 24 -0.685 -2.496 7.413 1.00 0.00 O ATOM 0 H ASP A 24 -1.875 -0.214 5.915 1.00 0.00 H new ATOM 0 HA ASP A 24 0.517 0.838 5.353 1.00 0.00 H new ATOM 0 HB2 ASP A 24 0.045 -2.147 5.098 1.00 0.00 H new ATOM 0 HB3 ASP A 24 1.477 -1.333 5.699 1.00 0.00 H new ATOM 331 N ALA A 25 -0.397 -1.171 2.861 1.00 0.00 N ATOM 332 CA ALA A 25 -0.208 -1.461 1.450 1.00 0.00 C ATOM 333 C ALA A 25 -0.417 -0.181 0.638 1.00 0.00 C ATOM 334 O ALA A 25 0.362 0.119 -0.265 1.00 0.00 O ATOM 335 CB ALA A 25 -1.159 -2.582 1.027 1.00 0.00 C ATOM 0 H ALA A 25 -1.074 -1.771 3.332 1.00 0.00 H new ATOM 0 HA ALA A 25 0.808 -1.808 1.262 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -1.017 -2.799 -0.032 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -0.950 -3.477 1.613 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -2.189 -2.269 1.198 1.00 0.00 H new ATOM 341 N CYS A 26 -1.472 0.539 0.990 1.00 0.00 N ATOM 342 CA CYS A 26 -1.794 1.779 0.305 1.00 0.00 C ATOM 343 C CYS A 26 -0.613 2.738 0.469 1.00 0.00 C ATOM 344 O CYS A 26 -0.161 3.343 -0.502 1.00 0.00 O ATOM 345 CB CYS A 26 -3.099 2.388 0.821 1.00 0.00 C ATOM 346 SG CYS A 26 -4.527 1.424 0.203 1.00 0.00 S ATOM 0 H CYS A 26 -2.115 0.287 1.741 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.956 1.581 -0.754 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -3.100 2.397 1.911 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -3.181 3.425 0.494 1.00 0.00 H new ATOM 0 HG CYS A 26 -4.601 0.297 0.846 1.00 0.00 H new ATOM 352 N ARG A 27 -0.147 2.847 1.704 1.00 0.00 N ATOM 353 CA ARG A 27 0.973 3.722 2.007 1.00 0.00 C ATOM 354 C ARG A 27 2.230 3.248 1.276 1.00 0.00 C ATOM 355 O ARG A 27 3.080 4.057 0.907 1.00 0.00 O ATOM 356 CB ARG A 27 1.250 3.761 3.512 1.00 0.00 C ATOM 357 CG ARG A 27 0.475 4.897 4.183 1.00 0.00 C ATOM 358 CD ARG A 27 0.415 4.698 5.699 1.00 0.00 C ATOM 359 NE ARG A 27 1.263 5.706 6.375 1.00 0.00 N ATOM 360 CZ ARG A 27 0.939 7.001 6.495 1.00 0.00 C ATOM 361 NH1 ARG A 27 -0.214 7.453 5.985 1.00 0.00 N ATOM 362 NH2 ARG A 27 1.770 7.843 7.124 1.00 0.00 N ATOM 0 H ARG A 27 -0.525 2.344 2.507 1.00 0.00 H new ATOM 0 HA ARG A 27 0.710 4.725 1.671 1.00 0.00 H new ATOM 0 HB2 ARG A 27 0.969 2.809 3.962 1.00 0.00 H new ATOM 0 HB3 ARG A 27 2.318 3.893 3.686 1.00 0.00 H new ATOM 0 HG2 ARG A 27 0.951 5.851 3.956 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -0.536 4.941 3.778 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -0.615 4.786 6.045 1.00 0.00 H new ATOM 0 HD3 ARG A 27 0.753 3.694 5.956 1.00 0.00 H new ATOM 0 HE ARG A 27 2.149 5.396 6.774 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -0.846 6.812 5.505 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -0.460 8.439 6.076 1.00 0.00 H new ATOM 0 HH21 ARG A 27 2.648 7.498 7.511 1.00 0.00 H new ATOM 0 HH22 ARG A 27 1.524 8.829 7.216 1.00 0.00 H new ATOM 376 N LYS A 28 2.309 1.939 1.088 1.00 0.00 N ATOM 377 CA LYS A 28 3.448 1.347 0.408 1.00 0.00 C ATOM 378 C LYS A 28 3.491 1.849 -1.037 1.00 0.00 C ATOM 379 O LYS A 28 4.528 2.314 -1.506 1.00 0.00 O ATOM 380 CB LYS A 28 3.412 -0.177 0.528 1.00 0.00 C ATOM 381 CG LYS A 28 3.913 -0.631 1.901 1.00 0.00 C ATOM 382 CD LYS A 28 4.424 -2.072 1.849 1.00 0.00 C ATOM 383 CE LYS A 28 3.407 -2.990 1.168 1.00 0.00 C ATOM 384 NZ LYS A 28 3.989 -4.333 0.945 1.00 0.00 N ATOM 0 H LYS A 28 1.602 1.271 1.395 1.00 0.00 H new ATOM 0 HA LYS A 28 4.378 1.659 0.883 1.00 0.00 H new ATOM 0 HB2 LYS A 28 2.394 -0.534 0.372 1.00 0.00 H new ATOM 0 HB3 LYS A 28 4.028 -0.622 -0.253 1.00 0.00 H new ATOM 0 HG2 LYS A 28 4.712 0.030 2.237 1.00 0.00 H new ATOM 0 HG3 LYS A 28 3.107 -0.553 2.630 1.00 0.00 H new ATOM 0 HD2 LYS A 28 5.370 -2.107 1.308 1.00 0.00 H new ATOM 0 HD3 LYS A 28 4.621 -2.428 2.860 1.00 0.00 H new ATOM 0 HE2 LYS A 28 2.512 -3.073 1.785 1.00 0.00 H new ATOM 0 HE3 LYS A 28 3.099 -2.558 0.216 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 3.575 -4.753 0.089 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 5.019 -4.250 0.826 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 3.783 -4.941 1.763 1.00 0.00 H new ATOM 398 N ALA A 29 2.350 1.738 -1.702 1.00 0.00 N ATOM 399 CA ALA A 29 2.244 2.175 -3.084 1.00 0.00 C ATOM 400 C ALA A 29 2.686 3.636 -3.188 1.00 0.00 C ATOM 401 O ALA A 29 3.715 3.935 -3.792 1.00 0.00 O ATOM 402 CB ALA A 29 0.812 1.962 -3.578 1.00 0.00 C ATOM 0 H ALA A 29 1.491 1.352 -1.310 1.00 0.00 H new ATOM 0 HA ALA A 29 2.901 1.586 -3.724 1.00 0.00 H new ATOM 0 HB1 ALA A 29 0.732 2.290 -4.615 1.00 0.00 H new ATOM 0 HB2 ALA A 29 0.558 0.904 -3.511 1.00 0.00 H new ATOM 0 HB3 ALA A 29 0.124 2.540 -2.961 1.00 0.00 H new ATOM 408 N VAL A 30 1.886 4.507 -2.590 1.00 0.00 N ATOM 409 CA VAL A 30 2.182 5.929 -2.608 1.00 0.00 C ATOM 410 C VAL A 30 3.682 6.136 -2.389 1.00 0.00 C ATOM 411 O VAL A 30 4.350 6.770 -3.204 1.00 0.00 O ATOM 412 CB VAL A 30 1.321 6.656 -1.572 1.00 0.00 C ATOM 413 CG1 VAL A 30 1.716 8.130 -1.468 1.00 0.00 C ATOM 414 CG2 VAL A 30 -0.167 6.509 -1.897 1.00 0.00 C ATOM 0 H VAL A 30 1.033 4.255 -2.090 1.00 0.00 H new ATOM 0 HA VAL A 30 1.932 6.359 -3.578 1.00 0.00 H new ATOM 0 HB VAL A 30 1.500 6.192 -0.602 1.00 0.00 H new ATOM 0 HG11 VAL A 30 1.089 8.623 -0.725 1.00 0.00 H new ATOM 0 HG12 VAL A 30 2.761 8.206 -1.169 1.00 0.00 H new ATOM 0 HG13 VAL A 30 1.580 8.612 -2.436 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -0.757 7.034 -1.146 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -0.369 6.935 -2.880 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -0.437 5.453 -1.897 1.00 0.00 H new ATOM 424 N TYR A 31 4.168 5.590 -1.284 1.00 0.00 N ATOM 425 CA TYR A 31 5.577 5.707 -0.948 1.00 0.00 C ATOM 426 C TYR A 31 6.458 5.322 -2.138 1.00 0.00 C ATOM 427 O TYR A 31 7.160 6.165 -2.694 1.00 0.00 O ATOM 428 CB TYR A 31 5.821 4.718 0.194 1.00 0.00 C ATOM 429 CG TYR A 31 7.266 4.694 0.697 1.00 0.00 C ATOM 430 CD1 TYR A 31 7.822 5.828 1.253 1.00 0.00 C ATOM 431 CD2 TYR A 31 8.013 3.538 0.595 1.00 0.00 C ATOM 432 CE1 TYR A 31 9.182 5.805 1.726 1.00 0.00 C ATOM 433 CE2 TYR A 31 9.372 3.514 1.068 1.00 0.00 C ATOM 434 CZ TYR A 31 9.890 4.649 1.611 1.00 0.00 C ATOM 435 OH TYR A 31 11.174 4.627 2.058 1.00 0.00 O ATOM 0 H TYR A 31 3.611 5.065 -0.610 1.00 0.00 H new ATOM 0 HA TYR A 31 5.823 6.733 -0.673 1.00 0.00 H new ATOM 0 HB2 TYR A 31 5.162 4.968 1.025 1.00 0.00 H new ATOM 0 HB3 TYR A 31 5.547 3.717 -0.140 1.00 0.00 H new ATOM 0 HD1 TYR A 31 7.237 6.733 1.333 1.00 0.00 H new ATOM 0 HD2 TYR A 31 7.577 2.651 0.160 1.00 0.00 H new ATOM 0 HE1 TYR A 31 9.630 6.686 2.162 1.00 0.00 H new ATOM 0 HE2 TYR A 31 9.967 2.616 0.994 1.00 0.00 H new ATOM 0 HH TYR A 31 11.556 3.736 1.913 1.00 0.00 H new ATOM 445 N TYR A 32 6.393 4.047 -2.493 1.00 0.00 N ATOM 446 CA TYR A 32 7.177 3.540 -3.607 1.00 0.00 C ATOM 447 C TYR A 32 6.948 4.380 -4.865 1.00 0.00 C ATOM 448 O TYR A 32 7.841 4.507 -5.701 1.00 0.00 O ATOM 449 CB TYR A 32 6.677 2.116 -3.861 1.00 0.00 C ATOM 450 CG TYR A 32 7.113 1.105 -2.799 1.00 0.00 C ATOM 451 CD1 TYR A 32 8.445 1.002 -2.451 1.00 0.00 C ATOM 452 CD2 TYR A 32 6.176 0.296 -2.189 1.00 0.00 C ATOM 453 CE1 TYR A 32 8.856 0.050 -1.451 1.00 0.00 C ATOM 454 CE2 TYR A 32 6.587 -0.656 -1.190 1.00 0.00 C ATOM 455 CZ TYR A 32 7.907 -0.732 -0.870 1.00 0.00 C ATOM 456 OH TYR A 32 8.295 -1.631 0.074 1.00 0.00 O ATOM 0 H TYR A 32 5.810 3.350 -2.029 1.00 0.00 H new ATOM 0 HA TYR A 32 8.241 3.574 -3.375 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.588 2.128 -3.911 1.00 0.00 H new ATOM 0 HB3 TYR A 32 7.038 1.783 -4.834 1.00 0.00 H new ATOM 0 HD1 TYR A 32 9.179 1.635 -2.928 1.00 0.00 H new ATOM 0 HD2 TYR A 32 5.134 0.377 -2.461 1.00 0.00 H new ATOM 0 HE1 TYR A 32 9.895 -0.041 -1.169 1.00 0.00 H new ATOM 0 HE2 TYR A 32 5.864 -1.295 -0.706 1.00 0.00 H new ATOM 0 HH TYR A 32 7.511 -2.119 0.403 1.00 0.00 H new ATOM 466 N THR A 33 5.747 4.930 -4.961 1.00 0.00 N ATOM 467 CA THR A 33 5.390 5.754 -6.103 1.00 0.00 C ATOM 468 C THR A 33 5.643 7.231 -5.795 1.00 0.00 C ATOM 469 O THR A 33 5.020 8.109 -6.391 1.00 0.00 O ATOM 470 CB THR A 33 3.936 5.450 -6.469 1.00 0.00 C ATOM 471 OG1 THR A 33 3.209 5.748 -5.280 1.00 0.00 O ATOM 472 CG2 THR A 33 3.688 3.957 -6.692 1.00 0.00 C ATOM 0 H THR A 33 5.008 4.821 -4.266 1.00 0.00 H new ATOM 0 HA THR A 33 6.013 5.523 -6.967 1.00 0.00 H new ATOM 0 HB THR A 33 3.666 6.001 -7.370 1.00 0.00 H new ATOM 0 HG1 THR A 33 3.678 6.445 -4.776 1.00 0.00 H new ATOM 0 HG21 THR A 33 2.641 3.796 -6.949 1.00 0.00 H new ATOM 0 HG22 THR A 33 4.320 3.601 -7.505 1.00 0.00 H new ATOM 0 HG23 THR A 33 3.926 3.409 -5.781 1.00 0.00 H new ATOM 480 N GLY A 34 6.558 7.460 -4.865 1.00 0.00 N ATOM 481 CA GLY A 34 6.901 8.816 -4.470 1.00 0.00 C ATOM 482 C GLY A 34 5.660 9.711 -4.446 1.00 0.00 C ATOM 483 O GLY A 34 5.736 10.893 -4.778 1.00 0.00 O ATOM 0 H GLY A 34 7.073 6.729 -4.373 1.00 0.00 H new ATOM 0 HA2 GLY A 34 7.365 8.805 -3.484 1.00 0.00 H new ATOM 0 HA3 GLY A 34 7.636 9.226 -5.163 1.00 0.00 H new ATOM 487 N ASN A 35 4.546 9.113 -4.049 1.00 0.00 N ATOM 488 CA ASN A 35 3.291 9.840 -3.977 1.00 0.00 C ATOM 489 C ASN A 35 3.137 10.709 -5.227 1.00 0.00 C ATOM 490 O ASN A 35 3.049 11.932 -5.130 1.00 0.00 O ATOM 491 CB ASN A 35 3.257 10.760 -2.755 1.00 0.00 C ATOM 492 CG ASN A 35 2.004 11.638 -2.763 1.00 0.00 C ATOM 493 OD1 ASN A 35 0.989 11.310 -3.356 1.00 0.00 O ATOM 494 ND2 ASN A 35 2.130 12.768 -2.074 1.00 0.00 N ATOM 0 H ASN A 35 4.487 8.133 -3.774 1.00 0.00 H new ATOM 0 HA ASN A 35 2.483 9.112 -3.903 1.00 0.00 H new ATOM 0 HB2 ASN A 35 3.280 10.162 -1.844 1.00 0.00 H new ATOM 0 HB3 ASN A 35 4.146 11.390 -2.745 1.00 0.00 H new ATOM 0 HD21 ASN A 35 1.349 13.421 -2.019 1.00 0.00 H new ATOM 0 HD22 ASN A 35 3.008 12.982 -1.601 1.00 0.00 H new ATOM 501 N SER A 36 3.110 10.043 -6.372 1.00 0.00 N ATOM 502 CA SER A 36 2.968 10.739 -7.640 1.00 0.00 C ATOM 503 C SER A 36 1.547 10.562 -8.178 1.00 0.00 C ATOM 504 O SER A 36 1.357 10.073 -9.290 1.00 0.00 O ATOM 505 CB SER A 36 3.989 10.235 -8.661 1.00 0.00 C ATOM 506 OG SER A 36 5.144 11.068 -8.718 1.00 0.00 O ATOM 0 H SER A 36 3.184 9.029 -6.448 1.00 0.00 H new ATOM 0 HA SER A 36 3.156 11.799 -7.471 1.00 0.00 H new ATOM 0 HB2 SER A 36 4.287 9.219 -8.404 1.00 0.00 H new ATOM 0 HB3 SER A 36 3.525 10.191 -9.646 1.00 0.00 H new ATOM 0 HG SER A 36 5.772 10.711 -9.380 1.00 0.00 H new ATOM 512 N GLY A 37 0.585 10.970 -7.363 1.00 0.00 N ATOM 513 CA GLY A 37 -0.813 10.863 -7.743 1.00 0.00 C ATOM 514 C GLY A 37 -1.385 9.500 -7.351 1.00 0.00 C ATOM 515 O GLY A 37 -0.637 8.551 -7.121 1.00 0.00 O ATOM 0 H GLY A 37 0.747 11.375 -6.441 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -1.386 11.654 -7.260 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -0.913 11.008 -8.819 1.00 0.00 H new ATOM 519 N ALA A 38 -2.708 9.445 -7.286 1.00 0.00 N ATOM 520 CA ALA A 38 -3.389 8.213 -6.925 1.00 0.00 C ATOM 521 C ALA A 38 -3.319 7.234 -8.098 1.00 0.00 C ATOM 522 O ALA A 38 -2.836 6.112 -7.948 1.00 0.00 O ATOM 523 CB ALA A 38 -4.828 8.528 -6.513 1.00 0.00 C ATOM 0 H ALA A 38 -3.326 10.234 -7.477 1.00 0.00 H new ATOM 0 HA ALA A 38 -2.902 7.740 -6.072 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -5.339 7.604 -6.242 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -4.822 9.204 -5.658 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -5.350 9.001 -7.345 1.00 0.00 H new ATOM 529 N GLU A 39 -3.807 7.693 -9.241 1.00 0.00 N ATOM 530 CA GLU A 39 -3.806 6.872 -10.440 1.00 0.00 C ATOM 531 C GLU A 39 -2.512 6.061 -10.526 1.00 0.00 C ATOM 532 O GLU A 39 -2.548 4.836 -10.632 1.00 0.00 O ATOM 533 CB GLU A 39 -4.001 7.729 -11.692 1.00 0.00 C ATOM 534 CG GLU A 39 -5.344 7.426 -12.360 1.00 0.00 C ATOM 535 CD GLU A 39 -5.827 8.619 -13.187 1.00 0.00 C ATOM 536 OE1 GLU A 39 -5.969 9.706 -12.585 1.00 0.00 O ATOM 537 OE2 GLU A 39 -6.042 8.418 -14.401 1.00 0.00 O ATOM 0 H GLU A 39 -4.206 8.624 -9.362 1.00 0.00 H new ATOM 0 HA GLU A 39 -4.644 6.177 -10.382 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -3.953 8.785 -11.425 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -3.190 7.541 -12.396 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -5.246 6.550 -13.002 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -6.086 7.182 -11.599 1.00 0.00 H new ATOM 544 N ALA A 40 -1.398 6.777 -10.478 1.00 0.00 N ATOM 545 CA ALA A 40 -0.094 6.140 -10.549 1.00 0.00 C ATOM 546 C ALA A 40 0.061 5.172 -9.374 1.00 0.00 C ATOM 547 O ALA A 40 0.377 4.000 -9.568 1.00 0.00 O ATOM 548 CB ALA A 40 0.998 7.211 -10.570 1.00 0.00 C ATOM 0 H ALA A 40 -1.372 7.793 -10.391 1.00 0.00 H new ATOM 0 HA ALA A 40 0.000 5.561 -11.468 1.00 0.00 H new ATOM 0 HB1 ALA A 40 1.976 6.733 -10.623 1.00 0.00 H new ATOM 0 HB2 ALA A 40 0.861 7.854 -11.440 1.00 0.00 H new ATOM 0 HB3 ALA A 40 0.937 7.811 -9.662 1.00 0.00 H new ATOM 554 N ALA A 41 -0.170 5.700 -8.181 1.00 0.00 N ATOM 555 CA ALA A 41 -0.059 4.897 -6.974 1.00 0.00 C ATOM 556 C ALA A 41 -0.847 3.598 -7.157 1.00 0.00 C ATOM 557 O ALA A 41 -0.317 2.511 -6.936 1.00 0.00 O ATOM 558 CB ALA A 41 -0.547 5.711 -5.774 1.00 0.00 C ATOM 0 H ALA A 41 -0.433 6.673 -8.024 1.00 0.00 H new ATOM 0 HA ALA A 41 0.980 4.628 -6.785 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -0.464 5.110 -4.869 1.00 0.00 H new ATOM 0 HB2 ALA A 41 0.063 6.608 -5.671 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -1.588 5.996 -5.927 1.00 0.00 H new ATOM 564 N MET A 42 -2.100 3.755 -7.558 1.00 0.00 N ATOM 565 CA MET A 42 -2.965 2.608 -7.773 1.00 0.00 C ATOM 566 C MET A 42 -2.260 1.538 -8.609 1.00 0.00 C ATOM 567 O MET A 42 -2.184 0.379 -8.204 1.00 0.00 O ATOM 568 CB MET A 42 -4.240 3.058 -8.490 1.00 0.00 C ATOM 569 CG MET A 42 -4.908 4.216 -7.746 1.00 0.00 C ATOM 570 SD MET A 42 -6.647 3.879 -7.525 1.00 0.00 S ATOM 571 CE MET A 42 -7.259 4.339 -9.137 1.00 0.00 C ATOM 0 H MET A 42 -2.537 4.659 -7.740 1.00 0.00 H new ATOM 0 HA MET A 42 -3.215 2.178 -6.803 1.00 0.00 H new ATOM 0 HB2 MET A 42 -4.000 3.365 -9.508 1.00 0.00 H new ATOM 0 HB3 MET A 42 -4.934 2.221 -8.565 1.00 0.00 H new ATOM 0 HG2 MET A 42 -4.431 4.359 -6.776 1.00 0.00 H new ATOM 0 HG3 MET A 42 -4.777 5.142 -8.306 1.00 0.00 H new ATOM 0 HE1 MET A 42 -8.338 4.189 -9.173 1.00 0.00 H new ATOM 0 HE2 MET A 42 -7.032 5.388 -9.327 1.00 0.00 H new ATOM 0 HE3 MET A 42 -6.781 3.721 -9.897 1.00 0.00 H new ATOM 581 N ASN A 43 -1.762 1.964 -9.760 1.00 0.00 N ATOM 582 CA ASN A 43 -1.066 1.057 -10.657 1.00 0.00 C ATOM 583 C ASN A 43 -0.137 0.155 -9.842 1.00 0.00 C ATOM 584 O ASN A 43 -0.149 -1.064 -10.006 1.00 0.00 O ATOM 585 CB ASN A 43 -0.212 1.827 -11.665 1.00 0.00 C ATOM 586 CG ASN A 43 -0.509 1.373 -13.096 1.00 0.00 C ATOM 587 OD1 ASN A 43 -1.046 0.304 -13.336 1.00 0.00 O ATOM 588 ND2 ASN A 43 -0.131 2.242 -14.029 1.00 0.00 N ATOM 0 H ASN A 43 -1.827 2.926 -10.093 1.00 0.00 H new ATOM 0 HA ASN A 43 -1.814 0.471 -11.191 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -0.407 2.895 -11.571 1.00 0.00 H new ATOM 0 HB3 ASN A 43 0.844 1.675 -11.443 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -0.286 2.031 -15.015 1.00 0.00 H new ATOM 0 HD22 ASN A 43 0.314 3.119 -13.759 1.00 0.00 H new ATOM 595 N TRP A 44 0.645 0.789 -8.981 1.00 0.00 N ATOM 596 CA TRP A 44 1.579 0.059 -8.140 1.00 0.00 C ATOM 597 C TRP A 44 0.788 -0.993 -7.358 1.00 0.00 C ATOM 598 O TRP A 44 1.205 -2.146 -7.266 1.00 0.00 O ATOM 599 CB TRP A 44 2.363 1.012 -7.235 1.00 0.00 C ATOM 600 CG TRP A 44 3.346 0.310 -6.296 1.00 0.00 C ATOM 601 CD1 TRP A 44 4.677 0.212 -6.419 1.00 0.00 C ATOM 602 CD2 TRP A 44 3.020 -0.391 -5.078 1.00 0.00 C ATOM 603 NE1 TRP A 44 5.231 -0.498 -5.374 1.00 0.00 N ATOM 604 CE2 TRP A 44 4.191 -0.877 -4.532 1.00 0.00 C ATOM 605 CE3 TRP A 44 1.778 -0.608 -4.458 1.00 0.00 C ATOM 606 CZ2 TRP A 44 4.235 -1.610 -3.340 1.00 0.00 C ATOM 607 CZ3 TRP A 44 1.838 -1.343 -3.267 1.00 0.00 C ATOM 608 CH2 TRP A 44 3.009 -1.839 -2.705 1.00 0.00 C ATOM 0 H TRP A 44 0.651 1.800 -8.847 1.00 0.00 H new ATOM 0 HA TRP A 44 2.329 -0.449 -8.747 1.00 0.00 H new ATOM 0 HB2 TRP A 44 2.912 1.718 -7.857 1.00 0.00 H new ATOM 0 HB3 TRP A 44 1.659 1.593 -6.639 1.00 0.00 H new ATOM 0 HD1 TRP A 44 5.245 0.636 -7.234 1.00 0.00 H new ATOM 0 HE1 TRP A 44 6.221 -0.707 -5.243 1.00 0.00 H new ATOM 0 HE3 TRP A 44 0.850 -0.237 -4.867 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 5.165 -1.979 -2.933 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 0.910 -1.538 -2.749 1.00 0.00 H new ATOM 0 HH2 TRP A 44 2.973 -2.399 -1.782 1.00 0.00 H new ATOM 619 N VAL A 45 -0.339 -0.556 -6.815 1.00 0.00 N ATOM 620 CA VAL A 45 -1.191 -1.445 -6.044 1.00 0.00 C ATOM 621 C VAL A 45 -1.614 -2.626 -6.920 1.00 0.00 C ATOM 622 O VAL A 45 -1.145 -3.747 -6.726 1.00 0.00 O ATOM 623 CB VAL A 45 -2.380 -0.667 -5.475 1.00 0.00 C ATOM 624 CG1 VAL A 45 -3.221 -1.551 -4.552 1.00 0.00 C ATOM 625 CG2 VAL A 45 -1.912 0.596 -4.750 1.00 0.00 C ATOM 0 H VAL A 45 -0.682 0.402 -6.894 1.00 0.00 H new ATOM 0 HA VAL A 45 -0.647 -1.851 -5.191 1.00 0.00 H new ATOM 0 HB VAL A 45 -3.010 -0.359 -6.309 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -4.059 -0.975 -4.161 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -3.599 -2.406 -5.112 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -2.605 -1.903 -3.724 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -2.776 1.130 -4.355 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -1.250 0.320 -3.929 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -1.376 1.239 -5.448 1.00 0.00 H new ATOM 635 N MET A 46 -2.494 -2.335 -7.866 1.00 0.00 N ATOM 636 CA MET A 46 -2.985 -3.359 -8.773 1.00 0.00 C ATOM 637 C MET A 46 -1.843 -4.254 -9.258 1.00 0.00 C ATOM 638 O MET A 46 -2.065 -5.411 -9.614 1.00 0.00 O ATOM 639 CB MET A 46 -3.660 -2.695 -9.975 1.00 0.00 C ATOM 640 CG MET A 46 -4.946 -1.981 -9.556 1.00 0.00 C ATOM 641 SD MET A 46 -4.644 -0.230 -9.385 1.00 0.00 S ATOM 642 CE MET A 46 -5.104 -0.002 -7.675 1.00 0.00 C ATOM 0 H MET A 46 -2.880 -1.404 -8.025 1.00 0.00 H new ATOM 0 HA MET A 46 -3.705 -3.978 -8.238 1.00 0.00 H new ATOM 0 HB2 MET A 46 -2.975 -1.980 -10.432 1.00 0.00 H new ATOM 0 HB3 MET A 46 -3.887 -3.447 -10.731 1.00 0.00 H new ATOM 0 HG2 MET A 46 -5.726 -2.153 -10.298 1.00 0.00 H new ATOM 0 HG3 MET A 46 -5.308 -2.390 -8.613 1.00 0.00 H new ATOM 0 HE1 MET A 46 -4.496 0.790 -7.237 1.00 0.00 H new ATOM 0 HE2 MET A 46 -6.157 0.274 -7.615 1.00 0.00 H new ATOM 0 HE3 MET A 46 -4.941 -0.930 -7.127 1.00 0.00 H new ATOM 652 N SER A 47 -0.646 -3.686 -9.257 1.00 0.00 N ATOM 653 CA SER A 47 0.530 -4.419 -9.692 1.00 0.00 C ATOM 654 C SER A 47 1.058 -5.288 -8.549 1.00 0.00 C ATOM 655 O SER A 47 1.124 -6.510 -8.673 1.00 0.00 O ATOM 656 CB SER A 47 1.623 -3.466 -10.182 1.00 0.00 C ATOM 657 OG SER A 47 1.444 -3.107 -11.550 1.00 0.00 O ATOM 0 H SER A 47 -0.466 -2.726 -8.962 1.00 0.00 H new ATOM 0 HA SER A 47 0.244 -5.061 -10.525 1.00 0.00 H new ATOM 0 HB2 SER A 47 1.621 -2.566 -9.568 1.00 0.00 H new ATOM 0 HB3 SER A 47 2.598 -3.937 -10.055 1.00 0.00 H new ATOM 0 HG SER A 47 0.866 -2.317 -11.608 1.00 0.00 H new ATOM 663 N HIS A 48 1.421 -4.624 -7.462 1.00 0.00 N ATOM 664 CA HIS A 48 1.941 -5.321 -6.298 1.00 0.00 C ATOM 665 C HIS A 48 0.956 -6.410 -5.869 1.00 0.00 C ATOM 666 O HIS A 48 1.358 -7.533 -5.570 1.00 0.00 O ATOM 667 CB HIS A 48 2.262 -4.335 -5.173 1.00 0.00 C ATOM 668 CG HIS A 48 3.719 -3.945 -5.094 1.00 0.00 C ATOM 669 ND1 HIS A 48 4.539 -4.317 -4.044 1.00 0.00 N ATOM 670 CD2 HIS A 48 4.493 -3.213 -5.947 1.00 0.00 C ATOM 671 CE1 HIS A 48 5.750 -3.825 -4.264 1.00 0.00 C ATOM 672 NE2 HIS A 48 5.719 -3.141 -5.443 1.00 0.00 N ATOM 0 H HIS A 48 1.365 -3.610 -7.363 1.00 0.00 H new ATOM 0 HA HIS A 48 2.881 -5.810 -6.553 1.00 0.00 H new ATOM 0 HB2 HIS A 48 1.663 -3.435 -5.311 1.00 0.00 H new ATOM 0 HB3 HIS A 48 1.962 -4.775 -4.222 1.00 0.00 H new ATOM 0 HD2 HIS A 48 4.164 -2.768 -6.874 1.00 0.00 H new ATOM 0 HE1 HIS A 48 6.610 -3.945 -3.622 1.00 0.00 H new ATOM 0 HE2 HIS A 48 6.508 -2.654 -5.868 1.00 0.00 H new ATOM 680 N MET A 49 -0.316 -6.038 -5.852 1.00 0.00 N ATOM 681 CA MET A 49 -1.362 -6.969 -5.464 1.00 0.00 C ATOM 682 C MET A 49 -1.102 -8.360 -6.048 1.00 0.00 C ATOM 683 O MET A 49 -1.521 -9.365 -5.476 1.00 0.00 O ATOM 684 CB MET A 49 -2.714 -6.453 -5.959 1.00 0.00 C ATOM 685 CG MET A 49 -2.897 -6.736 -7.451 1.00 0.00 C ATOM 686 SD MET A 49 -3.825 -8.244 -7.677 1.00 0.00 S ATOM 687 CE MET A 49 -5.487 -7.592 -7.657 1.00 0.00 C ATOM 0 H MET A 49 -0.645 -5.105 -6.101 1.00 0.00 H new ATOM 0 HA MET A 49 -1.368 -7.047 -4.377 1.00 0.00 H new ATOM 0 HB2 MET A 49 -3.517 -6.927 -5.394 1.00 0.00 H new ATOM 0 HB3 MET A 49 -2.787 -5.381 -5.777 1.00 0.00 H new ATOM 0 HG2 MET A 49 -3.417 -5.904 -7.926 1.00 0.00 H new ATOM 0 HG3 MET A 49 -1.924 -6.822 -7.935 1.00 0.00 H new ATOM 0 HE1 MET A 49 -6.199 -8.407 -7.787 1.00 0.00 H new ATOM 0 HE2 MET A 49 -5.672 -7.097 -6.704 1.00 0.00 H new ATOM 0 HE3 MET A 49 -5.606 -6.874 -8.468 1.00 0.00 H new ATOM 697 N ASP A 50 -0.413 -8.372 -7.180 1.00 0.00 N ATOM 698 CA ASP A 50 -0.092 -9.622 -7.847 1.00 0.00 C ATOM 699 C ASP A 50 0.420 -10.630 -6.815 1.00 0.00 C ATOM 700 O ASP A 50 -0.072 -11.755 -6.744 1.00 0.00 O ATOM 701 CB ASP A 50 1.003 -9.422 -8.896 1.00 0.00 C ATOM 702 CG ASP A 50 0.534 -8.791 -10.209 1.00 0.00 C ATOM 703 OD1 ASP A 50 -0.700 -8.742 -10.405 1.00 0.00 O ATOM 704 OD2 ASP A 50 1.419 -8.374 -10.986 1.00 0.00 O ATOM 0 H ASP A 50 -0.068 -7.536 -7.652 1.00 0.00 H new ATOM 0 HA ASP A 50 -0.997 -9.985 -8.335 1.00 0.00 H new ATOM 0 HB2 ASP A 50 1.785 -8.795 -8.468 1.00 0.00 H new ATOM 0 HB3 ASP A 50 1.455 -10.389 -9.116 1.00 0.00 H new ATOM 709 N ASP A 51 1.401 -10.189 -6.042 1.00 0.00 N ATOM 710 CA ASP A 51 1.985 -11.038 -5.017 1.00 0.00 C ATOM 711 C ASP A 51 1.162 -10.920 -3.733 1.00 0.00 C ATOM 712 O ASP A 51 0.509 -9.903 -3.501 1.00 0.00 O ATOM 713 CB ASP A 51 3.420 -10.611 -4.700 1.00 0.00 C ATOM 714 CG ASP A 51 4.498 -11.616 -5.108 1.00 0.00 C ATOM 715 OD1 ASP A 51 4.109 -12.703 -5.587 1.00 0.00 O ATOM 716 OD2 ASP A 51 5.688 -11.275 -4.931 1.00 0.00 O ATOM 0 H ASP A 51 1.806 -9.255 -6.105 1.00 0.00 H new ATOM 0 HA ASP A 51 1.987 -12.063 -5.389 1.00 0.00 H new ATOM 0 HB2 ASP A 51 3.620 -9.663 -5.200 1.00 0.00 H new ATOM 0 HB3 ASP A 51 3.501 -10.429 -3.628 1.00 0.00 H new ATOM 721 N PRO A 52 1.222 -12.001 -2.910 1.00 0.00 N ATOM 722 CA PRO A 52 0.490 -12.028 -1.656 1.00 0.00 C ATOM 723 C PRO A 52 1.170 -11.148 -0.605 1.00 0.00 C ATOM 724 O PRO A 52 0.645 -10.968 0.493 1.00 0.00 O ATOM 725 CB PRO A 52 0.441 -13.495 -1.260 1.00 0.00 C ATOM 726 CG PRO A 52 1.539 -14.179 -2.058 1.00 0.00 C ATOM 727 CD PRO A 52 1.985 -13.222 -3.152 1.00 0.00 C ATOM 0 HA PRO A 52 -0.517 -11.620 -1.748 1.00 0.00 H new ATOM 0 HB2 PRO A 52 0.603 -13.616 -0.189 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -0.533 -13.928 -1.486 1.00 0.00 H new ATOM 0 HG2 PRO A 52 2.377 -14.436 -1.411 1.00 0.00 H new ATOM 0 HG3 PRO A 52 1.173 -15.110 -2.491 1.00 0.00 H new ATOM 0 HD2 PRO A 52 3.058 -13.035 -3.102 1.00 0.00 H new ATOM 0 HD3 PRO A 52 1.778 -13.628 -4.142 1.00 0.00 H new ATOM 735 N ASP A 53 2.328 -10.624 -0.978 1.00 0.00 N ATOM 736 CA ASP A 53 3.085 -9.767 -0.082 1.00 0.00 C ATOM 737 C ASP A 53 2.700 -8.308 -0.331 1.00 0.00 C ATOM 738 O ASP A 53 3.483 -7.400 -0.058 1.00 0.00 O ATOM 739 CB ASP A 53 4.589 -9.907 -0.326 1.00 0.00 C ATOM 740 CG ASP A 53 5.187 -11.255 0.080 1.00 0.00 C ATOM 741 OD1 ASP A 53 4.894 -12.243 -0.628 1.00 0.00 O ATOM 742 OD2 ASP A 53 5.925 -11.268 1.089 1.00 0.00 O ATOM 0 H ASP A 53 2.761 -10.777 -1.889 1.00 0.00 H new ATOM 0 HA ASP A 53 2.856 -10.064 0.941 1.00 0.00 H new ATOM 0 HB2 ASP A 53 4.787 -9.743 -1.385 1.00 0.00 H new ATOM 0 HB3 ASP A 53 5.106 -9.118 0.221 1.00 0.00 H new ATOM 747 N PHE A 54 1.493 -8.128 -0.847 1.00 0.00 N ATOM 748 CA PHE A 54 0.994 -6.794 -1.136 1.00 0.00 C ATOM 749 C PHE A 54 0.324 -6.180 0.095 1.00 0.00 C ATOM 750 O PHE A 54 0.237 -4.959 0.214 1.00 0.00 O ATOM 751 CB PHE A 54 -0.046 -6.937 -2.250 1.00 0.00 C ATOM 752 CG PHE A 54 -1.062 -5.795 -2.303 1.00 0.00 C ATOM 753 CD1 PHE A 54 -0.685 -4.569 -2.755 1.00 0.00 C ATOM 754 CD2 PHE A 54 -2.343 -6.005 -1.897 1.00 0.00 C ATOM 755 CE1 PHE A 54 -1.628 -3.509 -2.804 1.00 0.00 C ATOM 756 CE2 PHE A 54 -3.287 -4.945 -1.946 1.00 0.00 C ATOM 757 CZ PHE A 54 -2.909 -3.719 -2.398 1.00 0.00 C ATOM 0 H PHE A 54 0.846 -8.884 -1.072 1.00 0.00 H new ATOM 0 HA PHE A 54 1.818 -6.144 -1.430 1.00 0.00 H new ATOM 0 HB2 PHE A 54 0.469 -6.996 -3.209 1.00 0.00 H new ATOM 0 HB3 PHE A 54 -0.579 -7.878 -2.116 1.00 0.00 H new ATOM 0 HD1 PHE A 54 0.332 -4.402 -3.077 1.00 0.00 H new ATOM 0 HD2 PHE A 54 -2.642 -6.978 -1.537 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -1.328 -2.536 -3.164 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -4.304 -5.112 -1.625 1.00 0.00 H new ATOM 0 HZ PHE A 54 -3.626 -2.912 -2.434 1.00 0.00 H new ATOM 767 N ALA A 55 -0.132 -7.055 0.979 1.00 0.00 N ATOM 768 CA ALA A 55 -0.792 -6.615 2.196 1.00 0.00 C ATOM 769 C ALA A 55 0.194 -6.697 3.363 1.00 0.00 C ATOM 770 O ALA A 55 -0.214 -6.737 4.523 1.00 0.00 O ATOM 771 CB ALA A 55 -2.046 -7.458 2.432 1.00 0.00 C ATOM 0 H ALA A 55 -0.057 -8.067 0.877 1.00 0.00 H new ATOM 0 HA ALA A 55 -1.111 -5.577 2.105 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -2.540 -7.127 3.345 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -2.727 -7.342 1.589 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -1.766 -8.507 2.531 1.00 0.00 H new ATOM 777 N ASN A 56 1.473 -6.721 3.016 1.00 0.00 N ATOM 778 CA ASN A 56 2.520 -6.798 4.020 1.00 0.00 C ATOM 779 C ASN A 56 2.938 -5.383 4.425 1.00 0.00 C ATOM 780 O ASN A 56 2.736 -4.433 3.670 1.00 0.00 O ATOM 781 CB ASN A 56 3.754 -7.518 3.475 1.00 0.00 C ATOM 782 CG ASN A 56 3.385 -8.897 2.922 1.00 0.00 C ATOM 783 OD1 ASN A 56 2.230 -9.285 2.872 1.00 0.00 O ATOM 784 ND2 ASN A 56 4.429 -9.611 2.510 1.00 0.00 N ATOM 0 H ASN A 56 1.807 -6.688 2.053 1.00 0.00 H new ATOM 0 HA ASN A 56 2.128 -7.351 4.874 1.00 0.00 H new ATOM 0 HB2 ASN A 56 4.212 -6.918 2.689 1.00 0.00 H new ATOM 0 HB3 ASN A 56 4.496 -7.626 4.267 1.00 0.00 H new ATOM 0 HD21 ASN A 56 4.288 -10.544 2.123 1.00 0.00 H new ATOM 0 HD22 ASN A 56 5.371 -9.225 2.581 1.00 0.00 H new ATOM 791 N PRO A 57 3.528 -5.285 5.646 1.00 0.00 N ATOM 792 CA PRO A 57 3.977 -4.002 6.159 1.00 0.00 C ATOM 793 C PRO A 57 5.263 -3.552 5.463 1.00 0.00 C ATOM 794 O PRO A 57 5.861 -4.313 4.704 1.00 0.00 O ATOM 795 CB PRO A 57 4.154 -4.216 7.654 1.00 0.00 C ATOM 796 CG PRO A 57 4.248 -5.721 7.851 1.00 0.00 C ATOM 797 CD PRO A 57 3.783 -6.389 6.567 1.00 0.00 C ATOM 0 HA PRO A 57 3.265 -3.200 5.966 1.00 0.00 H new ATOM 0 HB2 PRO A 57 5.053 -3.718 8.016 1.00 0.00 H new ATOM 0 HB3 PRO A 57 3.314 -3.801 8.210 1.00 0.00 H new ATOM 0 HG2 PRO A 57 5.272 -6.012 8.084 1.00 0.00 H new ATOM 0 HG3 PRO A 57 3.629 -6.036 8.691 1.00 0.00 H new ATOM 0 HD2 PRO A 57 4.543 -7.065 6.174 1.00 0.00 H new ATOM 0 HD3 PRO A 57 2.884 -6.982 6.733 1.00 0.00 H new