USER MOD reduce.3.24.130724 H: found=0, std=0, add=592, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 593 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 17 LYS NZ :NH3+ -126:sc= -0.666 (180deg=-3.87!) USER MOD Set 1.2: A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 130:sc= -0.0885 USER MOD Single : A 14 ASN : amide:sc= -0.0105 X(o=-0.01,f=-0.22) USER MOD Single : A 16 GLN : amide:sc= -0.147 X(o=-0.15,f=-0.21) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 30 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00176) USER MOD Single : A 33 ASN : amide:sc= -0.0903 K(o=-0.09,f=-0.92) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 GLN : amide:sc= 0 K(o=0,f=-0.74) USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 43 HIS : no HD1:sc= 0 X(o=0,f=-0.062) USER MOD Single : A 46 GLN : amide:sc= -0.0262 X(o=-0.026,f=-0.39) USER MOD Single : A 50 HIS : no HD1:sc= 0 X(o=0,f=-0.011) USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 GLN : amide:sc= -4.19! C(o=-4.2!,f=-13!) USER MOD Single : A 60 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0803) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 GLN : amide:sc= -3.33! K(o=-3.3!,f=-1.6) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 68 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00441) USER MOD Single : A 69 CYS SG : rot -28:sc= -4.02! USER MOD Single : A 70 THR OG1 : rot 180:sc= 0 USER MOD Single : A 72 TYR OH : rot 180:sc= 0 USER MOD Single : A 78 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 80 LYS NZ :NH3+ -170:sc= -2.43 (180deg=-2.68) USER MOD Single : A 82 TYR OH : rot 180:sc= 0 USER MOD Single : A 84 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 119 N SER A 12 -6.642 20.221 5.792 1.00 0.00 N ATOM 120 CA SER A 12 -6.958 19.806 4.430 1.00 0.00 C ATOM 121 C SER A 12 -7.573 18.410 4.417 1.00 0.00 C ATOM 122 O SER A 12 -7.363 17.602 5.321 1.00 0.00 O ATOM 123 CB SER A 12 -5.698 19.828 3.563 1.00 0.00 C ATOM 124 OG SER A 12 -5.333 21.156 3.227 1.00 0.00 O ATOM 0 HA SER A 12 -7.684 20.508 4.021 1.00 0.00 H new ATOM 0 HB2 SER A 12 -4.878 19.346 4.095 1.00 0.00 H new ATOM 0 HB3 SER A 12 -5.869 19.253 2.653 1.00 0.00 H new ATOM 0 HG SER A 12 -4.384 21.295 3.427 1.00 0.00 H new ATOM 130 N PRO A 13 -8.353 18.118 3.365 1.00 0.00 N ATOM 131 CA PRO A 13 -9.016 16.820 3.207 1.00 0.00 C ATOM 132 C PRO A 13 -8.028 15.698 2.909 1.00 0.00 C ATOM 133 O PRO A 13 -8.287 14.534 3.212 1.00 0.00 O ATOM 134 CB PRO A 13 -9.949 17.042 2.013 1.00 0.00 C ATOM 135 CG PRO A 13 -9.316 18.145 1.237 1.00 0.00 C ATOM 136 CD PRO A 13 -8.648 19.034 2.250 1.00 0.00 C ATOM 0 HA PRO A 13 -9.531 16.511 4.117 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.043 16.138 1.411 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -10.953 17.314 2.340 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -8.591 17.754 0.523 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -10.061 18.697 0.665 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -7.740 19.487 1.851 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -9.301 19.849 2.562 1.00 0.00 H new ATOM 144 N ASN A 14 -6.894 16.056 2.315 1.00 0.00 N ATOM 145 CA ASN A 14 -5.867 15.077 1.976 1.00 0.00 C ATOM 146 C ASN A 14 -5.100 14.640 3.221 1.00 0.00 C ATOM 147 O ASN A 14 -4.806 13.458 3.399 1.00 0.00 O ATOM 148 CB ASN A 14 -4.897 15.661 0.946 1.00 0.00 C ATOM 149 CG ASN A 14 -5.366 15.438 -0.479 1.00 0.00 C ATOM 150 OD1 ASN A 14 -5.670 14.313 -0.876 1.00 0.00 O ATOM 151 ND2 ASN A 14 -5.427 16.513 -1.256 1.00 0.00 N ATOM 0 H ASN A 14 -6.663 17.016 2.059 1.00 0.00 H new ATOM 0 HA ASN A 14 -6.360 14.204 1.548 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -4.781 16.730 1.125 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -3.915 15.208 1.078 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -5.736 16.426 -2.224 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -5.165 17.426 -0.885 1.00 0.00 H new ATOM 158 N LEU A 15 -4.780 15.602 4.080 1.00 0.00 N ATOM 159 CA LEU A 15 -4.049 15.317 5.309 1.00 0.00 C ATOM 160 C LEU A 15 -4.928 14.569 6.306 1.00 0.00 C ATOM 161 O LEU A 15 -4.496 13.595 6.920 1.00 0.00 O ATOM 162 CB LEU A 15 -3.540 16.617 5.936 1.00 0.00 C ATOM 163 CG LEU A 15 -2.908 16.491 7.323 1.00 0.00 C ATOM 164 CD1 LEU A 15 -1.711 15.553 7.281 1.00 0.00 C ATOM 165 CD2 LEU A 15 -2.498 17.859 7.848 1.00 0.00 C ATOM 0 H LEU A 15 -5.015 16.586 3.948 1.00 0.00 H new ATOM 0 HA LEU A 15 -3.198 14.684 5.057 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.805 17.058 5.263 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -4.374 17.316 6.001 1.00 0.00 H new ATOM 0 HG LEU A 15 -3.649 16.070 8.002 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -1.274 15.476 8.277 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -2.033 14.566 6.949 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -0.966 15.944 6.588 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -2.050 17.750 8.836 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -1.773 18.307 7.168 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -3.376 18.501 7.916 1.00 0.00 H new ATOM 177 N GLN A 16 -6.165 15.031 6.459 1.00 0.00 N ATOM 178 CA GLN A 16 -7.106 14.404 7.379 1.00 0.00 C ATOM 179 C GLN A 16 -7.245 12.914 7.085 1.00 0.00 C ATOM 180 O GLN A 16 -7.150 12.081 7.986 1.00 0.00 O ATOM 181 CB GLN A 16 -8.473 15.084 7.286 1.00 0.00 C ATOM 182 CG GLN A 16 -9.497 14.529 8.263 1.00 0.00 C ATOM 183 CD GLN A 16 -8.991 14.514 9.692 1.00 0.00 C ATOM 184 OE1 GLN A 16 -8.935 15.550 10.354 1.00 0.00 O ATOM 185 NE2 GLN A 16 -8.619 13.334 10.177 1.00 0.00 N ATOM 0 H GLN A 16 -6.538 15.837 5.958 1.00 0.00 H new ATOM 0 HA GLN A 16 -6.718 14.521 8.391 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -8.351 16.152 7.468 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -8.855 14.975 6.271 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -10.406 15.128 8.210 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -9.765 13.515 7.966 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -8.682 12.500 9.593 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -8.271 13.262 11.133 1.00 0.00 H new ATOM 194 N LYS A 17 -7.470 12.585 5.817 1.00 0.00 N ATOM 195 CA LYS A 17 -7.621 11.196 5.403 1.00 0.00 C ATOM 196 C LYS A 17 -6.413 10.367 5.826 1.00 0.00 C ATOM 197 O LYS A 17 -6.558 9.284 6.391 1.00 0.00 O ATOM 198 CB LYS A 17 -7.805 11.112 3.886 1.00 0.00 C ATOM 199 CG LYS A 17 -7.888 9.689 3.361 1.00 0.00 C ATOM 200 CD LYS A 17 -8.731 9.609 2.099 1.00 0.00 C ATOM 201 CE LYS A 17 -9.413 8.255 1.969 1.00 0.00 C ATOM 202 NZ LYS A 17 -8.462 7.194 1.535 1.00 0.00 N ATOM 0 H LYS A 17 -7.552 13.262 5.059 1.00 0.00 H new ATOM 0 HA LYS A 17 -8.506 10.791 5.894 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -8.714 11.646 3.609 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -6.974 11.622 3.399 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -6.884 9.318 3.154 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -8.315 9.042 4.127 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -9.484 10.397 2.113 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -8.101 9.785 1.227 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -9.855 7.977 2.926 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -10.229 8.327 1.250 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -8.836 6.717 0.690 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -7.541 7.623 1.312 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -8.344 6.500 2.300 1.00 0.00 H new ATOM 216 N ALA A 18 -5.220 10.884 5.549 1.00 0.00 N ATOM 217 CA ALA A 18 -3.987 10.194 5.905 1.00 0.00 C ATOM 218 C ALA A 18 -3.989 9.788 7.374 1.00 0.00 C ATOM 219 O ALA A 18 -3.650 8.654 7.715 1.00 0.00 O ATOM 220 CB ALA A 18 -2.783 11.072 5.599 1.00 0.00 C ATOM 0 H ALA A 18 -5.082 11.779 5.079 1.00 0.00 H new ATOM 0 HA ALA A 18 -3.922 9.286 5.305 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -1.869 10.544 5.870 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -2.765 11.306 4.535 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.851 11.996 6.173 1.00 0.00 H new ATOM 226 N ILE A 19 -4.372 10.720 8.240 1.00 0.00 N ATOM 227 CA ILE A 19 -4.418 10.458 9.673 1.00 0.00 C ATOM 228 C ILE A 19 -5.350 9.294 9.990 1.00 0.00 C ATOM 229 O ILE A 19 -4.925 8.274 10.532 1.00 0.00 O ATOM 230 CB ILE A 19 -4.880 11.700 10.458 1.00 0.00 C ATOM 231 CG1 ILE A 19 -3.917 12.866 10.224 1.00 0.00 C ATOM 232 CG2 ILE A 19 -4.983 11.380 11.942 1.00 0.00 C ATOM 233 CD1 ILE A 19 -4.569 14.224 10.360 1.00 0.00 C ATOM 0 H ILE A 19 -4.655 11.663 7.974 1.00 0.00 H new ATOM 0 HA ILE A 19 -3.404 10.201 9.979 1.00 0.00 H new ATOM 0 HB ILE A 19 -5.867 11.992 10.100 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -3.093 12.795 10.934 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -3.487 12.777 9.227 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -5.311 12.267 12.484 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -5.704 10.577 12.092 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -4.008 11.066 12.315 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -3.828 15.003 10.181 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -5.375 14.315 9.631 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -4.975 14.334 11.366 1.00 0.00 H new ATOM 245 N ASP A 20 -6.624 9.453 9.646 1.00 0.00 N ATOM 246 CA ASP A 20 -7.617 8.414 9.891 1.00 0.00 C ATOM 247 C ASP A 20 -7.117 7.058 9.403 1.00 0.00 C ATOM 248 O ASP A 20 -7.120 6.078 10.149 1.00 0.00 O ATOM 249 CB ASP A 20 -8.935 8.765 9.197 1.00 0.00 C ATOM 250 CG ASP A 20 -10.132 8.126 9.872 1.00 0.00 C ATOM 251 OD1 ASP A 20 -10.577 8.650 10.914 1.00 0.00 O ATOM 252 OD2 ASP A 20 -10.626 7.101 9.357 1.00 0.00 O ATOM 0 H ASP A 20 -6.993 10.291 9.197 1.00 0.00 H new ATOM 0 HA ASP A 20 -7.786 8.353 10.966 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -9.061 9.848 9.189 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -8.892 8.441 8.157 1.00 0.00 H new ATOM 257 N LEU A 21 -6.689 7.008 8.146 1.00 0.00 N ATOM 258 CA LEU A 21 -6.187 5.772 7.557 1.00 0.00 C ATOM 259 C LEU A 21 -5.121 5.139 8.446 1.00 0.00 C ATOM 260 O LEU A 21 -5.308 4.043 8.972 1.00 0.00 O ATOM 261 CB LEU A 21 -5.612 6.043 6.166 1.00 0.00 C ATOM 262 CG LEU A 21 -6.621 6.441 5.088 1.00 0.00 C ATOM 263 CD1 LEU A 21 -5.914 7.086 3.906 1.00 0.00 C ATOM 264 CD2 LEU A 21 -7.423 5.230 4.636 1.00 0.00 C ATOM 0 H LEU A 21 -6.680 7.810 7.515 1.00 0.00 H new ATOM 0 HA LEU A 21 -7.021 5.076 7.469 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -4.869 6.836 6.250 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -5.087 5.148 5.831 1.00 0.00 H new ATOM 0 HG LEU A 21 -7.310 7.170 5.514 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -6.648 7.362 3.149 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -5.385 7.978 4.241 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -5.201 6.380 3.479 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -8.136 5.532 3.869 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -6.748 4.478 4.228 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -7.961 4.812 5.487 1.00 0.00 H new ATOM 276 N ALA A 22 -4.004 5.840 8.611 1.00 0.00 N ATOM 277 CA ALA A 22 -2.910 5.349 9.440 1.00 0.00 C ATOM 278 C ALA A 22 -3.430 4.779 10.755 1.00 0.00 C ATOM 279 O ALA A 22 -2.991 3.719 11.200 1.00 0.00 O ATOM 280 CB ALA A 22 -1.908 6.463 9.705 1.00 0.00 C ATOM 0 H ALA A 22 -3.833 6.749 8.182 1.00 0.00 H new ATOM 0 HA ALA A 22 -2.410 4.546 8.899 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -1.096 6.082 10.325 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -1.504 6.822 8.758 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -2.405 7.284 10.222 1.00 0.00 H new ATOM 286 N SER A 23 -4.368 5.490 11.373 1.00 0.00 N ATOM 287 CA SER A 23 -4.945 5.056 12.640 1.00 0.00 C ATOM 288 C SER A 23 -5.643 3.709 12.486 1.00 0.00 C ATOM 289 O SER A 23 -5.470 2.809 13.308 1.00 0.00 O ATOM 290 CB SER A 23 -5.937 6.101 13.157 1.00 0.00 C ATOM 291 OG SER A 23 -6.186 5.926 14.541 1.00 0.00 O ATOM 0 H SER A 23 -4.744 6.369 11.017 1.00 0.00 H new ATOM 0 HA SER A 23 -4.135 4.945 13.361 1.00 0.00 H new ATOM 0 HB2 SER A 23 -5.542 7.101 12.979 1.00 0.00 H new ATOM 0 HB3 SER A 23 -6.873 6.024 12.603 1.00 0.00 H new ATOM 0 HG SER A 23 -6.821 6.606 14.848 1.00 0.00 H new ATOM 297 N LYS A 24 -6.433 3.576 11.426 1.00 0.00 N ATOM 298 CA LYS A 24 -7.158 2.339 11.161 1.00 0.00 C ATOM 299 C LYS A 24 -6.194 1.166 11.007 1.00 0.00 C ATOM 300 O LYS A 24 -6.419 0.090 11.559 1.00 0.00 O ATOM 301 CB LYS A 24 -8.009 2.483 9.898 1.00 0.00 C ATOM 302 CG LYS A 24 -9.219 1.565 9.872 1.00 0.00 C ATOM 303 CD LYS A 24 -10.097 1.835 8.661 1.00 0.00 C ATOM 304 CE LYS A 24 -11.242 0.838 8.570 1.00 0.00 C ATOM 305 NZ LYS A 24 -12.413 1.402 7.842 1.00 0.00 N ATOM 0 H LYS A 24 -6.588 4.311 10.736 1.00 0.00 H new ATOM 0 HA LYS A 24 -7.811 2.141 12.011 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -8.345 3.516 9.813 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -7.388 2.277 9.026 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -8.889 0.526 9.859 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -9.801 1.703 10.783 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -10.498 2.847 8.719 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -9.494 1.783 7.754 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -10.899 -0.064 8.063 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -11.547 0.542 9.574 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -13.172 0.692 7.802 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -12.757 2.248 8.340 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -12.129 1.661 6.875 1.00 0.00 H new ATOM 319 N ALA A 25 -5.121 1.384 10.255 1.00 0.00 N ATOM 320 CA ALA A 25 -4.121 0.346 10.032 1.00 0.00 C ATOM 321 C ALA A 25 -3.756 -0.353 11.337 1.00 0.00 C ATOM 322 O ALA A 25 -3.552 -1.567 11.365 1.00 0.00 O ATOM 323 CB ALA A 25 -2.880 0.940 9.383 1.00 0.00 C ATOM 0 H ALA A 25 -4.921 2.269 9.790 1.00 0.00 H new ATOM 0 HA ALA A 25 -4.548 -0.398 9.359 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -2.142 0.154 9.222 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -3.149 1.387 8.426 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -2.459 1.705 10.035 1.00 0.00 H new ATOM 329 N ALA A 26 -3.673 0.420 12.414 1.00 0.00 N ATOM 330 CA ALA A 26 -3.333 -0.126 13.722 1.00 0.00 C ATOM 331 C ALA A 26 -4.486 -0.945 14.292 1.00 0.00 C ATOM 332 O ALA A 26 -4.276 -2.014 14.864 1.00 0.00 O ATOM 333 CB ALA A 26 -2.954 0.994 14.680 1.00 0.00 C ATOM 0 H ALA A 26 -3.837 1.427 12.407 1.00 0.00 H new ATOM 0 HA ALA A 26 -2.477 -0.789 13.599 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -2.703 0.571 15.653 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -2.093 1.534 14.286 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.794 1.680 14.789 1.00 0.00 H new ATOM 339 N GLN A 27 -5.703 -0.435 14.132 1.00 0.00 N ATOM 340 CA GLN A 27 -6.889 -1.119 14.633 1.00 0.00 C ATOM 341 C GLN A 27 -6.996 -2.523 14.046 1.00 0.00 C ATOM 342 O GLN A 27 -7.220 -3.493 14.770 1.00 0.00 O ATOM 343 CB GLN A 27 -8.147 -0.316 14.297 1.00 0.00 C ATOM 344 CG GLN A 27 -8.264 0.984 15.076 1.00 0.00 C ATOM 345 CD GLN A 27 -9.005 0.815 16.387 1.00 0.00 C ATOM 346 OE1 GLN A 27 -8.767 -0.139 17.129 1.00 0.00 O ATOM 347 NE2 GLN A 27 -9.909 1.741 16.681 1.00 0.00 N ATOM 0 H GLN A 27 -5.893 0.449 13.660 1.00 0.00 H new ATOM 0 HA GLN A 27 -6.799 -1.203 15.716 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -8.151 -0.092 13.230 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -9.025 -0.930 14.497 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -7.266 1.375 15.275 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -8.780 1.724 14.464 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -10.074 2.515 16.037 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -10.438 1.679 17.551 1.00 0.00 H new ATOM 356 N GLU A 28 -6.835 -2.623 12.730 1.00 0.00 N ATOM 357 CA GLU A 28 -6.915 -3.909 12.047 1.00 0.00 C ATOM 358 C GLU A 28 -5.828 -4.857 12.544 1.00 0.00 C ATOM 359 O GLU A 28 -6.103 -6.005 12.894 1.00 0.00 O ATOM 360 CB GLU A 28 -6.787 -3.716 10.534 1.00 0.00 C ATOM 361 CG GLU A 28 -7.723 -2.659 9.974 1.00 0.00 C ATOM 362 CD GLU A 28 -9.113 -3.199 9.695 1.00 0.00 C ATOM 363 OE1 GLU A 28 -9.218 -4.261 9.046 1.00 0.00 O ATOM 364 OE2 GLU A 28 -10.095 -2.559 10.126 1.00 0.00 O ATOM 0 H GLU A 28 -6.649 -1.830 12.116 1.00 0.00 H new ATOM 0 HA GLU A 28 -7.887 -4.350 12.269 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -5.759 -3.441 10.297 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -6.986 -4.665 10.037 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -7.794 -1.831 10.680 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -7.302 -2.257 9.052 1.00 0.00 H new ATOM 371 N ASP A 29 -4.592 -4.370 12.570 1.00 0.00 N ATOM 372 CA ASP A 29 -3.463 -5.173 13.024 1.00 0.00 C ATOM 373 C ASP A 29 -3.742 -5.776 14.398 1.00 0.00 C ATOM 374 O ASP A 29 -3.497 -6.960 14.629 1.00 0.00 O ATOM 375 CB ASP A 29 -2.193 -4.322 13.076 1.00 0.00 C ATOM 376 CG ASP A 29 -0.933 -5.164 13.102 1.00 0.00 C ATOM 377 OD1 ASP A 29 -0.847 -6.077 13.950 1.00 0.00 O ATOM 378 OD2 ASP A 29 -0.032 -4.910 12.275 1.00 0.00 O ATOM 0 H ASP A 29 -4.347 -3.423 12.282 1.00 0.00 H new ATOM 0 HA ASP A 29 -3.318 -5.986 12.313 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -2.167 -3.660 12.210 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -2.221 -3.687 13.962 1.00 0.00 H new ATOM 383 N LYS A 30 -4.255 -4.953 15.306 1.00 0.00 N ATOM 384 CA LYS A 30 -4.568 -5.404 16.657 1.00 0.00 C ATOM 385 C LYS A 30 -5.675 -6.453 16.638 1.00 0.00 C ATOM 386 O LYS A 30 -5.608 -7.452 17.353 1.00 0.00 O ATOM 387 CB LYS A 30 -4.990 -4.218 17.528 1.00 0.00 C ATOM 388 CG LYS A 30 -4.852 -4.478 19.018 1.00 0.00 C ATOM 389 CD LYS A 30 -4.677 -3.184 19.795 1.00 0.00 C ATOM 390 CE LYS A 30 -5.945 -2.345 19.776 1.00 0.00 C ATOM 391 NZ LYS A 30 -6.978 -2.880 20.707 1.00 0.00 N ATOM 0 H LYS A 30 -4.463 -3.970 15.131 1.00 0.00 H new ATOM 0 HA LYS A 30 -3.670 -5.856 17.079 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -4.387 -3.350 17.262 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -6.027 -3.966 17.306 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -5.735 -5.004 19.380 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -3.997 -5.130 19.197 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -4.406 -3.412 20.826 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -3.854 -2.611 19.368 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -5.705 -1.318 20.051 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -6.348 -2.318 18.763 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -7.821 -2.271 20.678 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -7.238 -3.845 20.419 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -6.597 -2.898 21.675 1.00 0.00 H new ATOM 405 N ALA A 31 -6.691 -6.220 15.814 1.00 0.00 N ATOM 406 CA ALA A 31 -7.810 -7.147 15.699 1.00 0.00 C ATOM 407 C ALA A 31 -7.359 -8.482 15.116 1.00 0.00 C ATOM 408 O ALA A 31 -7.856 -9.538 15.503 1.00 0.00 O ATOM 409 CB ALA A 31 -8.912 -6.540 14.843 1.00 0.00 C ATOM 0 H ALA A 31 -6.762 -5.397 15.216 1.00 0.00 H new ATOM 0 HA ALA A 31 -8.202 -7.331 16.699 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -9.741 -7.243 14.765 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -9.262 -5.615 15.302 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -8.523 -6.326 13.847 1.00 0.00 H new ATOM 415 N GLY A 32 -6.414 -8.426 14.183 1.00 0.00 N ATOM 416 CA GLY A 32 -5.913 -9.638 13.561 1.00 0.00 C ATOM 417 C GLY A 32 -5.910 -9.554 12.048 1.00 0.00 C ATOM 418 O GLY A 32 -5.656 -10.546 11.365 1.00 0.00 O ATOM 0 H GLY A 32 -5.986 -7.563 13.847 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -4.900 -9.831 13.913 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -6.526 -10.483 13.874 1.00 0.00 H new ATOM 422 N ASN A 33 -6.193 -8.367 11.521 1.00 0.00 N ATOM 423 CA ASN A 33 -6.224 -8.159 10.078 1.00 0.00 C ATOM 424 C ASN A 33 -4.912 -7.552 9.588 1.00 0.00 C ATOM 425 O ASN A 33 -4.650 -6.367 9.792 1.00 0.00 O ATOM 426 CB ASN A 33 -7.393 -7.248 9.698 1.00 0.00 C ATOM 427 CG ASN A 33 -8.675 -8.022 9.459 1.00 0.00 C ATOM 428 OD1 ASN A 33 -8.659 -9.108 8.879 1.00 0.00 O ATOM 429 ND2 ASN A 33 -9.794 -7.466 9.907 1.00 0.00 N ATOM 0 H ASN A 33 -6.404 -7.535 12.072 1.00 0.00 H new ATOM 0 HA ASN A 33 -6.357 -9.129 9.599 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -7.555 -6.519 10.492 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -7.137 -6.688 8.798 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -10.687 -7.941 9.776 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -9.761 -6.564 10.382 1.00 0.00 H new ATOM 436 N TYR A 34 -4.093 -8.373 8.941 1.00 0.00 N ATOM 437 CA TYR A 34 -2.808 -7.919 8.424 1.00 0.00 C ATOM 438 C TYR A 34 -2.944 -7.419 6.989 1.00 0.00 C ATOM 439 O TYR A 34 -2.287 -6.458 6.590 1.00 0.00 O ATOM 440 CB TYR A 34 -1.780 -9.051 8.485 1.00 0.00 C ATOM 441 CG TYR A 34 -1.240 -9.303 9.875 1.00 0.00 C ATOM 442 CD1 TYR A 34 -1.935 -8.876 11.000 1.00 0.00 C ATOM 443 CD2 TYR A 34 -0.034 -9.967 10.063 1.00 0.00 C ATOM 444 CE1 TYR A 34 -1.444 -9.103 12.271 1.00 0.00 C ATOM 445 CE2 TYR A 34 0.463 -10.200 11.330 1.00 0.00 C ATOM 446 CZ TYR A 34 -0.245 -9.766 12.431 1.00 0.00 C ATOM 447 OH TYR A 34 0.247 -9.994 13.696 1.00 0.00 O ATOM 0 H TYR A 34 -4.296 -9.356 8.762 1.00 0.00 H new ATOM 0 HA TYR A 34 -2.467 -7.093 9.048 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -2.237 -9.967 8.110 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -0.950 -8.814 7.819 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -2.875 -8.358 10.879 1.00 0.00 H new ATOM 0 HD2 TYR A 34 0.524 -10.307 9.203 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -1.996 -8.763 13.135 1.00 0.00 H new ATOM 0 HE2 TYR A 34 1.401 -10.719 11.458 1.00 0.00 H new ATOM 0 HH TYR A 34 1.100 -10.473 13.634 1.00 0.00 H new ATOM 457 N GLU A 35 -3.804 -8.079 6.218 1.00 0.00 N ATOM 458 CA GLU A 35 -4.027 -7.702 4.828 1.00 0.00 C ATOM 459 C GLU A 35 -4.639 -6.307 4.734 1.00 0.00 C ATOM 460 O GLU A 35 -4.251 -5.504 3.886 1.00 0.00 O ATOM 461 CB GLU A 35 -4.940 -8.719 4.141 1.00 0.00 C ATOM 462 CG GLU A 35 -4.969 -8.586 2.627 1.00 0.00 C ATOM 463 CD GLU A 35 -6.146 -9.308 2.001 1.00 0.00 C ATOM 464 OE1 GLU A 35 -6.528 -10.380 2.515 1.00 0.00 O ATOM 465 OE2 GLU A 35 -6.686 -8.800 0.995 1.00 0.00 O ATOM 0 H GLU A 35 -4.357 -8.876 6.533 1.00 0.00 H new ATOM 0 HA GLU A 35 -3.062 -7.691 4.322 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -4.611 -9.725 4.403 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -5.953 -8.604 4.527 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -5.011 -7.530 2.359 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -4.042 -8.983 2.213 1.00 0.00 H new ATOM 472 N GLU A 36 -5.599 -6.028 5.611 1.00 0.00 N ATOM 473 CA GLU A 36 -6.266 -4.731 5.626 1.00 0.00 C ATOM 474 C GLU A 36 -5.371 -3.667 6.253 1.00 0.00 C ATOM 475 O GLU A 36 -5.381 -2.509 5.837 1.00 0.00 O ATOM 476 CB GLU A 36 -7.586 -4.821 6.393 1.00 0.00 C ATOM 477 CG GLU A 36 -8.626 -3.811 5.936 1.00 0.00 C ATOM 478 CD GLU A 36 -9.498 -4.339 4.814 1.00 0.00 C ATOM 479 OE1 GLU A 36 -9.671 -5.572 4.726 1.00 0.00 O ATOM 480 OE2 GLU A 36 -10.007 -3.517 4.023 1.00 0.00 O ATOM 0 H GLU A 36 -5.932 -6.682 6.319 1.00 0.00 H new ATOM 0 HA GLU A 36 -6.473 -4.445 4.595 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -7.994 -5.826 6.281 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -7.390 -4.673 7.455 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -9.256 -3.536 6.782 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -8.123 -2.903 5.604 1.00 0.00 H new ATOM 487 N ALA A 37 -4.599 -4.068 7.258 1.00 0.00 N ATOM 488 CA ALA A 37 -3.697 -3.150 7.942 1.00 0.00 C ATOM 489 C ALA A 37 -2.579 -2.686 7.016 1.00 0.00 C ATOM 490 O ALA A 37 -2.071 -1.571 7.148 1.00 0.00 O ATOM 491 CB ALA A 37 -3.117 -3.809 9.185 1.00 0.00 C ATOM 0 H ALA A 37 -4.580 -5.023 7.616 1.00 0.00 H new ATOM 0 HA ALA A 37 -4.270 -2.273 8.243 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -2.445 -3.112 9.686 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -3.926 -4.084 9.862 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -2.564 -4.704 8.898 1.00 0.00 H new ATOM 497 N LEU A 38 -2.197 -3.547 6.079 1.00 0.00 N ATOM 498 CA LEU A 38 -1.137 -3.226 5.130 1.00 0.00 C ATOM 499 C LEU A 38 -1.561 -2.090 4.204 1.00 0.00 C ATOM 500 O LEU A 38 -1.024 -0.985 4.275 1.00 0.00 O ATOM 501 CB LEU A 38 -0.771 -4.461 4.306 1.00 0.00 C ATOM 502 CG LEU A 38 0.058 -4.207 3.047 1.00 0.00 C ATOM 503 CD1 LEU A 38 1.516 -3.970 3.407 1.00 0.00 C ATOM 504 CD2 LEU A 38 -0.071 -5.374 2.078 1.00 0.00 C ATOM 0 H LEU A 38 -2.606 -4.473 5.956 1.00 0.00 H new ATOM 0 HA LEU A 38 -0.263 -2.903 5.695 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -0.220 -5.150 4.946 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -1.693 -4.965 4.014 1.00 0.00 H new ATOM 0 HG LEU A 38 -0.325 -3.311 2.558 1.00 0.00 H new ATOM 0 HD11 LEU A 38 2.091 -3.791 2.498 1.00 0.00 H new ATOM 0 HD12 LEU A 38 1.593 -3.102 4.062 1.00 0.00 H new ATOM 0 HD13 LEU A 38 1.911 -4.847 3.920 1.00 0.00 H new ATOM 0 HD21 LEU A 38 0.526 -5.175 1.188 1.00 0.00 H new ATOM 0 HD22 LEU A 38 0.285 -6.286 2.557 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -1.116 -5.497 1.794 1.00 0.00 H new ATOM 516 N GLN A 39 -2.530 -2.370 3.337 1.00 0.00 N ATOM 517 CA GLN A 39 -3.027 -1.372 2.398 1.00 0.00 C ATOM 518 C GLN A 39 -3.258 -0.036 3.097 1.00 0.00 C ATOM 519 O GLN A 39 -2.963 1.025 2.544 1.00 0.00 O ATOM 520 CB GLN A 39 -4.325 -1.853 1.749 1.00 0.00 C ATOM 521 CG GLN A 39 -5.559 -1.606 2.602 1.00 0.00 C ATOM 522 CD GLN A 39 -6.850 -1.828 1.838 1.00 0.00 C ATOM 523 OE1 GLN A 39 -6.851 -2.414 0.755 1.00 0.00 O ATOM 524 NE2 GLN A 39 -7.958 -1.359 2.399 1.00 0.00 N ATOM 0 H GLN A 39 -2.986 -3.280 3.266 1.00 0.00 H new ATOM 0 HA GLN A 39 -2.273 -1.231 1.623 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -4.450 -1.351 0.790 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -4.244 -2.920 1.542 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -5.536 -2.267 3.468 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -5.536 -0.584 2.980 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -7.911 -0.879 3.298 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -8.856 -1.478 1.931 1.00 0.00 H new ATOM 533 N LEU A 40 -3.788 -0.094 4.313 1.00 0.00 N ATOM 534 CA LEU A 40 -4.059 1.112 5.088 1.00 0.00 C ATOM 535 C LEU A 40 -2.761 1.802 5.495 1.00 0.00 C ATOM 536 O LEU A 40 -2.691 3.029 5.555 1.00 0.00 O ATOM 537 CB LEU A 40 -4.879 0.768 6.333 1.00 0.00 C ATOM 538 CG LEU A 40 -6.321 0.323 6.085 1.00 0.00 C ATOM 539 CD1 LEU A 40 -6.970 -0.132 7.383 1.00 0.00 C ATOM 540 CD2 LEU A 40 -7.125 1.449 5.450 1.00 0.00 C ATOM 0 H LEU A 40 -4.039 -0.963 4.784 1.00 0.00 H new ATOM 0 HA LEU A 40 -4.631 1.796 4.461 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -4.364 -0.024 6.876 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -4.896 1.641 6.985 1.00 0.00 H new ATOM 0 HG LEU A 40 -6.307 -0.521 5.395 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -7.996 -0.445 7.187 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -6.408 -0.969 7.797 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -6.972 0.692 8.097 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -8.149 1.115 5.281 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -7.131 2.312 6.116 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -6.672 1.728 4.498 1.00 0.00 H new ATOM 552 N TYR A 41 -1.735 1.004 5.772 1.00 0.00 N ATOM 553 CA TYR A 41 -0.439 1.538 6.173 1.00 0.00 C ATOM 554 C TYR A 41 0.240 2.252 5.009 1.00 0.00 C ATOM 555 O TYR A 41 0.908 3.269 5.196 1.00 0.00 O ATOM 556 CB TYR A 41 0.460 0.414 6.691 1.00 0.00 C ATOM 557 CG TYR A 41 0.309 0.152 8.172 1.00 0.00 C ATOM 558 CD1 TYR A 41 0.427 1.183 9.096 1.00 0.00 C ATOM 559 CD2 TYR A 41 0.050 -1.127 8.649 1.00 0.00 C ATOM 560 CE1 TYR A 41 0.291 0.949 10.450 1.00 0.00 C ATOM 561 CE2 TYR A 41 -0.089 -1.371 10.001 1.00 0.00 C ATOM 562 CZ TYR A 41 0.032 -0.330 10.898 1.00 0.00 C ATOM 563 OH TYR A 41 -0.104 -0.569 12.246 1.00 0.00 O ATOM 0 H TYR A 41 -1.776 -0.014 5.726 1.00 0.00 H new ATOM 0 HA TYR A 41 -0.603 2.261 6.972 1.00 0.00 H new ATOM 0 HB2 TYR A 41 0.235 -0.501 6.144 1.00 0.00 H new ATOM 0 HB3 TYR A 41 1.499 0.665 6.479 1.00 0.00 H new ATOM 0 HD1 TYR A 41 0.629 2.186 8.749 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -0.044 -1.945 7.950 1.00 0.00 H new ATOM 0 HE1 TYR A 41 0.387 1.762 11.154 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -0.291 -2.371 10.354 1.00 0.00 H new ATOM 0 HH TYR A 41 -0.285 -1.521 12.393 1.00 0.00 H new ATOM 573 N GLN A 42 0.063 1.712 3.807 1.00 0.00 N ATOM 574 CA GLN A 42 0.659 2.297 2.612 1.00 0.00 C ATOM 575 C GLN A 42 -0.073 3.573 2.208 1.00 0.00 C ATOM 576 O GLN A 42 0.551 4.602 1.946 1.00 0.00 O ATOM 577 CB GLN A 42 0.632 1.293 1.459 1.00 0.00 C ATOM 578 CG GLN A 42 1.346 -0.012 1.771 1.00 0.00 C ATOM 579 CD GLN A 42 1.812 -0.736 0.523 1.00 0.00 C ATOM 580 OE1 GLN A 42 2.871 -0.431 -0.026 1.00 0.00 O ATOM 581 NE2 GLN A 42 1.021 -1.700 0.068 1.00 0.00 N ATOM 0 H GLN A 42 -0.488 0.871 3.635 1.00 0.00 H new ATOM 0 HA GLN A 42 1.695 2.550 2.840 1.00 0.00 H new ATOM 0 HB2 GLN A 42 -0.405 1.077 1.200 1.00 0.00 H new ATOM 0 HB3 GLN A 42 1.091 1.748 0.581 1.00 0.00 H new ATOM 0 HG2 GLN A 42 2.205 0.192 2.410 1.00 0.00 H new ATOM 0 HG3 GLN A 42 0.677 -0.662 2.335 1.00 0.00 H new ATOM 0 HE21 GLN A 42 0.152 -1.919 0.555 1.00 0.00 H new ATOM 0 HE22 GLN A 42 1.282 -2.222 -0.769 1.00 0.00 H new ATOM 590 N HIS A 43 -1.399 3.499 2.159 1.00 0.00 N ATOM 591 CA HIS A 43 -2.216 4.649 1.787 1.00 0.00 C ATOM 592 C HIS A 43 -1.906 5.847 2.679 1.00 0.00 C ATOM 593 O HIS A 43 -1.508 6.906 2.196 1.00 0.00 O ATOM 594 CB HIS A 43 -3.701 4.298 1.883 1.00 0.00 C ATOM 595 CG HIS A 43 -4.265 3.731 0.616 1.00 0.00 C ATOM 596 ND1 HIS A 43 -4.330 4.443 -0.563 1.00 0.00 N ATOM 597 CD2 HIS A 43 -4.791 2.513 0.349 1.00 0.00 C ATOM 598 CE1 HIS A 43 -4.873 3.687 -1.501 1.00 0.00 C ATOM 599 NE2 HIS A 43 -5.161 2.511 -0.974 1.00 0.00 N ATOM 0 H HIS A 43 -1.931 2.655 2.372 1.00 0.00 H new ATOM 0 HA HIS A 43 -1.979 4.914 0.757 1.00 0.00 H new ATOM 0 HB2 HIS A 43 -3.845 3.578 2.689 1.00 0.00 H new ATOM 0 HB3 HIS A 43 -4.261 5.194 2.152 1.00 0.00 H new ATOM 0 HD2 HIS A 43 -4.900 1.695 1.046 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -5.051 3.981 -2.525 1.00 0.00 H new ATOM 0 HE2 HIS A 43 -5.589 1.728 -1.469 1.00 0.00 H new ATOM 608 N ALA A 44 -2.091 5.671 3.984 1.00 0.00 N ATOM 609 CA ALA A 44 -1.830 6.737 4.943 1.00 0.00 C ATOM 610 C ALA A 44 -0.618 7.565 4.527 1.00 0.00 C ATOM 611 O ALA A 44 -0.662 8.795 4.535 1.00 0.00 O ATOM 612 CB ALA A 44 -1.623 6.157 6.334 1.00 0.00 C ATOM 0 H ALA A 44 -2.421 4.800 4.401 1.00 0.00 H new ATOM 0 HA ALA A 44 -2.698 7.396 4.962 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -1.429 6.965 7.040 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -2.518 5.615 6.639 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -0.773 5.475 6.321 1.00 0.00 H new ATOM 618 N VAL A 45 0.463 6.882 4.165 1.00 0.00 N ATOM 619 CA VAL A 45 1.687 7.554 3.746 1.00 0.00 C ATOM 620 C VAL A 45 1.479 8.311 2.439 1.00 0.00 C ATOM 621 O VAL A 45 1.822 9.488 2.331 1.00 0.00 O ATOM 622 CB VAL A 45 2.844 6.553 3.568 1.00 0.00 C ATOM 623 CG1 VAL A 45 4.082 7.257 3.032 1.00 0.00 C ATOM 624 CG2 VAL A 45 3.148 5.851 4.882 1.00 0.00 C ATOM 0 H VAL A 45 0.516 5.863 4.153 1.00 0.00 H new ATOM 0 HA VAL A 45 1.946 8.261 4.534 1.00 0.00 H new ATOM 0 HB VAL A 45 2.540 5.799 2.841 1.00 0.00 H new ATOM 0 HG11 VAL A 45 4.889 6.534 2.913 1.00 0.00 H new ATOM 0 HG12 VAL A 45 3.854 7.709 2.067 1.00 0.00 H new ATOM 0 HG13 VAL A 45 4.391 8.033 3.732 1.00 0.00 H new ATOM 0 HG21 VAL A 45 3.968 5.148 4.737 1.00 0.00 H new ATOM 0 HG22 VAL A 45 3.431 6.589 5.632 1.00 0.00 H new ATOM 0 HG23 VAL A 45 2.263 5.312 5.220 1.00 0.00 H new ATOM 634 N GLN A 46 0.914 7.627 1.449 1.00 0.00 N ATOM 635 CA GLN A 46 0.659 8.236 0.149 1.00 0.00 C ATOM 636 C GLN A 46 0.016 9.609 0.307 1.00 0.00 C ATOM 637 O GLN A 46 0.424 10.575 -0.338 1.00 0.00 O ATOM 638 CB GLN A 46 -0.242 7.331 -0.694 1.00 0.00 C ATOM 639 CG GLN A 46 0.377 5.979 -1.008 1.00 0.00 C ATOM 640 CD GLN A 46 -0.558 5.076 -1.788 1.00 0.00 C ATOM 641 OE1 GLN A 46 -0.916 3.990 -1.331 1.00 0.00 O ATOM 642 NE2 GLN A 46 -0.961 5.522 -2.972 1.00 0.00 N ATOM 0 H GLN A 46 0.624 6.652 1.522 1.00 0.00 H new ATOM 0 HA GLN A 46 1.615 8.360 -0.359 1.00 0.00 H new ATOM 0 HB2 GLN A 46 -1.183 7.177 -0.167 1.00 0.00 H new ATOM 0 HB3 GLN A 46 -0.480 7.838 -1.629 1.00 0.00 H new ATOM 0 HG2 GLN A 46 1.293 6.127 -1.579 1.00 0.00 H new ATOM 0 HG3 GLN A 46 0.658 5.487 -0.077 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -0.639 6.428 -3.312 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -1.592 4.958 -3.541 1.00 0.00 H new ATOM 651 N TYR A 47 -0.992 9.689 1.169 1.00 0.00 N ATOM 652 CA TYR A 47 -1.694 10.944 1.410 1.00 0.00 C ATOM 653 C TYR A 47 -0.798 11.937 2.144 1.00 0.00 C ATOM 654 O TYR A 47 -0.695 13.102 1.757 1.00 0.00 O ATOM 655 CB TYR A 47 -2.967 10.693 2.219 1.00 0.00 C ATOM 656 CG TYR A 47 -4.103 10.122 1.400 1.00 0.00 C ATOM 657 CD1 TYR A 47 -4.937 10.952 0.661 1.00 0.00 C ATOM 658 CD2 TYR A 47 -4.342 8.754 1.367 1.00 0.00 C ATOM 659 CE1 TYR A 47 -5.976 10.435 -0.088 1.00 0.00 C ATOM 660 CE2 TYR A 47 -5.378 8.228 0.620 1.00 0.00 C ATOM 661 CZ TYR A 47 -6.193 9.073 -0.106 1.00 0.00 C ATOM 662 OH TYR A 47 -7.227 8.553 -0.851 1.00 0.00 O ATOM 0 H TYR A 47 -1.341 8.899 1.712 1.00 0.00 H new ATOM 0 HA TYR A 47 -1.964 11.371 0.444 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -2.739 10.008 3.036 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -3.291 11.631 2.670 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -4.770 12.019 0.672 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -3.707 8.090 1.935 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -6.615 11.094 -0.657 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -5.549 7.162 0.604 1.00 0.00 H new ATOM 0 HH TYR A 47 -7.241 7.578 -0.755 1.00 0.00 H new ATOM 672 N PHE A 48 -0.151 11.468 3.205 1.00 0.00 N ATOM 673 CA PHE A 48 0.736 12.313 3.996 1.00 0.00 C ATOM 674 C PHE A 48 1.726 13.050 3.099 1.00 0.00 C ATOM 675 O PHE A 48 1.888 14.267 3.202 1.00 0.00 O ATOM 676 CB PHE A 48 1.492 11.472 5.026 1.00 0.00 C ATOM 677 CG PHE A 48 0.732 11.264 6.305 1.00 0.00 C ATOM 678 CD1 PHE A 48 0.195 12.342 6.990 1.00 0.00 C ATOM 679 CD2 PHE A 48 0.555 9.991 6.822 1.00 0.00 C ATOM 680 CE1 PHE A 48 -0.505 12.155 8.166 1.00 0.00 C ATOM 681 CE2 PHE A 48 -0.145 9.797 7.998 1.00 0.00 C ATOM 682 CZ PHE A 48 -0.675 10.880 8.671 1.00 0.00 C ATOM 0 H PHE A 48 -0.224 10.506 3.537 1.00 0.00 H new ATOM 0 HA PHE A 48 0.126 13.050 4.517 1.00 0.00 H new ATOM 0 HB2 PHE A 48 1.725 10.501 4.589 1.00 0.00 H new ATOM 0 HB3 PHE A 48 2.442 11.956 5.252 1.00 0.00 H new ATOM 0 HD1 PHE A 48 0.325 13.341 6.600 1.00 0.00 H new ATOM 0 HD2 PHE A 48 0.969 9.141 6.300 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -0.919 13.004 8.690 1.00 0.00 H new ATOM 0 HE2 PHE A 48 -0.277 8.799 8.390 1.00 0.00 H new ATOM 0 HZ PHE A 48 -1.221 10.731 9.591 1.00 0.00 H new ATOM 692 N LEU A 49 2.387 12.305 2.219 1.00 0.00 N ATOM 693 CA LEU A 49 3.362 12.886 1.303 1.00 0.00 C ATOM 694 C LEU A 49 2.724 13.977 0.449 1.00 0.00 C ATOM 695 O LEU A 49 3.115 15.143 0.518 1.00 0.00 O ATOM 696 CB LEU A 49 3.957 11.801 0.405 1.00 0.00 C ATOM 697 CG LEU A 49 4.917 10.822 1.081 1.00 0.00 C ATOM 698 CD1 LEU A 49 5.205 9.640 0.168 1.00 0.00 C ATOM 699 CD2 LEU A 49 6.210 11.525 1.470 1.00 0.00 C ATOM 0 H LEU A 49 2.265 11.297 2.121 1.00 0.00 H new ATOM 0 HA LEU A 49 4.159 13.335 1.896 1.00 0.00 H new ATOM 0 HB2 LEU A 49 3.138 11.231 -0.034 1.00 0.00 H new ATOM 0 HB3 LEU A 49 4.484 12.286 -0.417 1.00 0.00 H new ATOM 0 HG LEU A 49 4.443 10.447 1.988 1.00 0.00 H new ATOM 0 HD11 LEU A 49 5.890 8.954 0.666 1.00 0.00 H new ATOM 0 HD12 LEU A 49 4.274 9.121 -0.060 1.00 0.00 H new ATOM 0 HD13 LEU A 49 5.658 9.997 -0.757 1.00 0.00 H new ATOM 0 HD21 LEU A 49 6.881 10.813 1.950 1.00 0.00 H new ATOM 0 HD22 LEU A 49 6.687 11.929 0.577 1.00 0.00 H new ATOM 0 HD23 LEU A 49 5.988 12.338 2.162 1.00 0.00 H new ATOM 711 N HIS A 50 1.739 13.591 -0.356 1.00 0.00 N ATOM 712 CA HIS A 50 1.044 14.536 -1.222 1.00 0.00 C ATOM 713 C HIS A 50 0.861 15.880 -0.523 1.00 0.00 C ATOM 714 O HIS A 50 1.016 16.936 -1.136 1.00 0.00 O ATOM 715 CB HIS A 50 -0.316 13.975 -1.638 1.00 0.00 C ATOM 716 CG HIS A 50 -0.800 14.495 -2.957 1.00 0.00 C ATOM 717 ND1 HIS A 50 -0.200 14.180 -4.157 1.00 0.00 N ATOM 718 CD2 HIS A 50 -1.836 15.313 -3.259 1.00 0.00 C ATOM 719 CE1 HIS A 50 -0.844 14.782 -5.141 1.00 0.00 C ATOM 720 NE2 HIS A 50 -1.842 15.475 -4.623 1.00 0.00 N ATOM 0 H HIS A 50 1.404 12.630 -0.426 1.00 0.00 H new ATOM 0 HA HIS A 50 1.653 14.689 -2.113 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -0.252 12.888 -1.687 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -1.050 14.217 -0.870 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -2.528 15.755 -2.558 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -0.597 14.718 -6.190 1.00 0.00 H new ATOM 0 HE2 HIS A 50 -2.509 16.039 -5.150 1.00 0.00 H new ATOM 729 N VAL A 51 0.528 15.832 0.763 1.00 0.00 N ATOM 730 CA VAL A 51 0.324 17.045 1.546 1.00 0.00 C ATOM 731 C VAL A 51 1.615 17.848 1.663 1.00 0.00 C ATOM 732 O VAL A 51 1.684 18.999 1.233 1.00 0.00 O ATOM 733 CB VAL A 51 -0.196 16.721 2.959 1.00 0.00 C ATOM 734 CG1 VAL A 51 -0.232 17.976 3.816 1.00 0.00 C ATOM 735 CG2 VAL A 51 -1.573 16.077 2.884 1.00 0.00 C ATOM 0 H VAL A 51 0.394 14.966 1.285 1.00 0.00 H new ATOM 0 HA VAL A 51 -0.423 17.639 1.020 1.00 0.00 H new ATOM 0 HB VAL A 51 0.488 16.012 3.425 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -0.602 17.727 4.811 1.00 0.00 H new ATOM 0 HG12 VAL A 51 0.773 18.391 3.896 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -0.893 18.711 3.357 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -1.926 15.854 3.891 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -2.269 16.761 2.399 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -1.512 15.153 2.309 1.00 0.00 H new ATOM 745 N VAL A 52 2.637 17.231 2.248 1.00 0.00 N ATOM 746 CA VAL A 52 3.928 17.887 2.421 1.00 0.00 C ATOM 747 C VAL A 52 4.465 18.403 1.090 1.00 0.00 C ATOM 748 O VAL A 52 5.279 19.325 1.052 1.00 0.00 O ATOM 749 CB VAL A 52 4.963 16.932 3.044 1.00 0.00 C ATOM 750 CG1 VAL A 52 6.351 17.555 3.011 1.00 0.00 C ATOM 751 CG2 VAL A 52 4.565 16.571 4.467 1.00 0.00 C ATOM 0 H VAL A 52 2.596 16.278 2.610 1.00 0.00 H new ATOM 0 HA VAL A 52 3.768 18.728 3.096 1.00 0.00 H new ATOM 0 HB VAL A 52 4.988 16.015 2.455 1.00 0.00 H new ATOM 0 HG11 VAL A 52 7.070 16.866 3.455 1.00 0.00 H new ATOM 0 HG12 VAL A 52 6.634 17.758 1.978 1.00 0.00 H new ATOM 0 HG13 VAL A 52 6.345 18.487 3.576 1.00 0.00 H new ATOM 0 HG21 VAL A 52 5.307 15.896 4.892 1.00 0.00 H new ATOM 0 HG22 VAL A 52 4.511 17.477 5.071 1.00 0.00 H new ATOM 0 HG23 VAL A 52 3.591 16.081 4.459 1.00 0.00 H new ATOM 761 N LYS A 53 4.003 17.801 -0.001 1.00 0.00 N ATOM 762 CA LYS A 53 4.434 18.200 -1.335 1.00 0.00 C ATOM 763 C LYS A 53 3.725 19.475 -1.778 1.00 0.00 C ATOM 764 O LYS A 53 4.368 20.477 -2.094 1.00 0.00 O ATOM 765 CB LYS A 53 4.161 17.077 -2.339 1.00 0.00 C ATOM 766 CG LYS A 53 4.965 17.199 -3.622 1.00 0.00 C ATOM 767 CD LYS A 53 4.775 15.985 -4.516 1.00 0.00 C ATOM 768 CE LYS A 53 5.884 15.876 -5.551 1.00 0.00 C ATOM 769 NZ LYS A 53 6.010 14.492 -6.086 1.00 0.00 N ATOM 0 H LYS A 53 3.330 17.035 0.013 1.00 0.00 H new ATOM 0 HA LYS A 53 5.506 18.395 -1.299 1.00 0.00 H new ATOM 0 HB2 LYS A 53 4.385 16.119 -1.870 1.00 0.00 H new ATOM 0 HB3 LYS A 53 3.099 17.071 -2.585 1.00 0.00 H new ATOM 0 HG2 LYS A 53 4.662 18.098 -4.158 1.00 0.00 H new ATOM 0 HG3 LYS A 53 6.022 17.313 -3.381 1.00 0.00 H new ATOM 0 HD2 LYS A 53 4.755 15.082 -3.906 1.00 0.00 H new ATOM 0 HD3 LYS A 53 3.811 16.050 -5.020 1.00 0.00 H new ATOM 0 HE2 LYS A 53 5.684 16.565 -6.371 1.00 0.00 H new ATOM 0 HE3 LYS A 53 6.830 16.180 -5.103 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 6.776 14.460 -6.788 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 6.226 13.837 -5.307 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 5.116 14.211 -6.537 1.00 0.00 H new ATOM 783 N TYR A 54 2.398 19.432 -1.798 1.00 0.00 N ATOM 784 CA TYR A 54 1.601 20.585 -2.202 1.00 0.00 C ATOM 785 C TYR A 54 1.068 21.333 -0.985 1.00 0.00 C ATOM 786 O TYR A 54 1.349 22.516 -0.798 1.00 0.00 O ATOM 787 CB TYR A 54 0.439 20.141 -3.092 1.00 0.00 C ATOM 788 CG TYR A 54 0.878 19.435 -4.355 1.00 0.00 C ATOM 789 CD1 TYR A 54 1.125 20.147 -5.522 1.00 0.00 C ATOM 790 CD2 TYR A 54 1.047 18.056 -4.381 1.00 0.00 C ATOM 791 CE1 TYR A 54 1.526 19.506 -6.678 1.00 0.00 C ATOM 792 CE2 TYR A 54 1.449 17.407 -5.532 1.00 0.00 C ATOM 793 CZ TYR A 54 1.686 18.136 -6.678 1.00 0.00 C ATOM 794 OH TYR A 54 2.087 17.494 -7.828 1.00 0.00 O ATOM 0 H TYR A 54 1.851 18.611 -1.539 1.00 0.00 H new ATOM 0 HA TYR A 54 2.245 21.260 -2.766 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -0.211 19.477 -2.522 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -0.155 21.014 -3.362 1.00 0.00 H new ATOM 0 HD1 TYR A 54 1.001 21.220 -5.525 1.00 0.00 H new ATOM 0 HD2 TYR A 54 0.861 17.482 -3.486 1.00 0.00 H new ATOM 0 HE1 TYR A 54 1.713 20.074 -7.577 1.00 0.00 H new ATOM 0 HE2 TYR A 54 1.577 16.335 -5.534 1.00 0.00 H new ATOM 0 HH TYR A 54 2.153 16.531 -7.659 1.00 0.00 H new ATOM 804 N GLU A 55 0.296 20.633 -0.159 1.00 0.00 N ATOM 805 CA GLU A 55 -0.278 21.231 1.041 1.00 0.00 C ATOM 806 C GLU A 55 0.734 21.235 2.183 1.00 0.00 C ATOM 807 O GLU A 55 0.385 20.979 3.335 1.00 0.00 O ATOM 808 CB GLU A 55 -1.538 20.472 1.463 1.00 0.00 C ATOM 809 CG GLU A 55 -2.714 20.675 0.523 1.00 0.00 C ATOM 810 CD GLU A 55 -3.523 21.913 0.860 1.00 0.00 C ATOM 811 OE1 GLU A 55 -2.921 22.914 1.300 1.00 0.00 O ATOM 812 OE2 GLU A 55 -4.759 21.879 0.683 1.00 0.00 O ATOM 0 H GLU A 55 0.054 19.652 -0.299 1.00 0.00 H new ATOM 0 HA GLU A 55 -0.545 22.263 0.811 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -1.309 19.408 1.520 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -1.825 20.791 2.465 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -2.347 20.753 -0.500 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -3.362 19.800 0.564 1.00 0.00 H new ATOM 819 N ALA A 56 1.988 21.526 1.854 1.00 0.00 N ATOM 820 CA ALA A 56 3.050 21.565 2.852 1.00 0.00 C ATOM 821 C ALA A 56 2.763 22.617 3.919 1.00 0.00 C ATOM 822 O ALA A 56 1.878 23.456 3.753 1.00 0.00 O ATOM 823 CB ALA A 56 4.390 21.839 2.186 1.00 0.00 C ATOM 0 H ALA A 56 2.294 21.738 0.904 1.00 0.00 H new ATOM 0 HA ALA A 56 3.091 20.591 3.341 1.00 0.00 H new ATOM 0 HB1 ALA A 56 5.174 21.865 2.943 1.00 0.00 H new ATOM 0 HB2 ALA A 56 4.607 21.049 1.466 1.00 0.00 H new ATOM 0 HB3 ALA A 56 4.351 22.799 1.671 1.00 0.00 H new ATOM 829 N GLN A 57 3.516 22.564 5.013 1.00 0.00 N ATOM 830 CA GLN A 57 3.340 23.512 6.107 1.00 0.00 C ATOM 831 C GLN A 57 4.653 24.214 6.435 1.00 0.00 C ATOM 832 O GLN A 57 4.795 25.417 6.223 1.00 0.00 O ATOM 833 CB GLN A 57 2.807 22.796 7.349 1.00 0.00 C ATOM 834 CG GLN A 57 1.427 22.188 7.155 1.00 0.00 C ATOM 835 CD GLN A 57 1.481 20.795 6.560 1.00 0.00 C ATOM 836 OE1 GLN A 57 1.705 20.628 5.360 1.00 0.00 O ATOM 837 NE2 GLN A 57 1.276 19.784 7.397 1.00 0.00 N ATOM 0 H GLN A 57 4.253 21.875 5.165 1.00 0.00 H new ATOM 0 HA GLN A 57 2.616 24.263 5.791 1.00 0.00 H new ATOM 0 HB2 GLN A 57 3.505 22.008 7.632 1.00 0.00 H new ATOM 0 HB3 GLN A 57 2.770 23.503 8.178 1.00 0.00 H new ATOM 0 HG2 GLN A 57 0.913 22.149 8.116 1.00 0.00 H new ATOM 0 HG3 GLN A 57 0.838 22.834 6.504 1.00 0.00 H new ATOM 0 HE21 GLN A 57 1.094 19.968 8.384 1.00 0.00 H new ATOM 0 HE22 GLN A 57 1.301 18.824 7.053 1.00 0.00 H new ATOM 846 N GLY A 58 5.613 23.453 6.953 1.00 0.00 N ATOM 847 CA GLY A 58 6.902 24.020 7.303 1.00 0.00 C ATOM 848 C GLY A 58 7.944 22.957 7.591 1.00 0.00 C ATOM 849 O GLY A 58 7.606 21.825 7.939 1.00 0.00 O ATOM 0 H GLY A 58 5.521 22.454 7.136 1.00 0.00 H new ATOM 0 HA2 GLY A 58 7.250 24.654 6.488 1.00 0.00 H new ATOM 0 HA3 GLY A 58 6.789 24.660 8.178 1.00 0.00 H new ATOM 853 N ASP A 59 9.213 23.320 7.445 1.00 0.00 N ATOM 854 CA ASP A 59 10.308 22.389 7.692 1.00 0.00 C ATOM 855 C ASP A 59 9.976 21.455 8.851 1.00 0.00 C ATOM 856 O ASP A 59 10.057 20.233 8.720 1.00 0.00 O ATOM 857 CB ASP A 59 11.598 23.154 7.991 1.00 0.00 C ATOM 858 CG ASP A 59 12.703 22.249 8.501 1.00 0.00 C ATOM 859 OD1 ASP A 59 12.755 22.009 9.726 1.00 0.00 O ATOM 860 OD2 ASP A 59 13.514 21.780 7.676 1.00 0.00 O ATOM 0 H ASP A 59 9.509 24.252 7.157 1.00 0.00 H new ATOM 0 HA ASP A 59 10.451 21.788 6.794 1.00 0.00 H new ATOM 0 HB2 ASP A 59 11.935 23.660 7.086 1.00 0.00 H new ATOM 0 HB3 ASP A 59 11.395 23.927 8.732 1.00 0.00 H new ATOM 865 N LYS A 60 9.603 22.037 9.985 1.00 0.00 N ATOM 866 CA LYS A 60 9.258 21.257 11.168 1.00 0.00 C ATOM 867 C LYS A 60 8.111 20.296 10.872 1.00 0.00 C ATOM 868 O LYS A 60 8.306 19.083 10.811 1.00 0.00 O ATOM 869 CB LYS A 60 8.873 22.186 12.322 1.00 0.00 C ATOM 870 CG LYS A 60 10.067 22.758 13.067 1.00 0.00 C ATOM 871 CD LYS A 60 10.874 23.699 12.189 1.00 0.00 C ATOM 872 CE LYS A 60 12.143 24.163 12.887 1.00 0.00 C ATOM 873 NZ LYS A 60 13.147 23.068 12.998 1.00 0.00 N ATOM 0 H LYS A 60 9.532 23.047 10.110 1.00 0.00 H new ATOM 0 HA LYS A 60 10.133 20.673 11.455 1.00 0.00 H new ATOM 0 HB2 LYS A 60 8.272 23.007 11.931 1.00 0.00 H new ATOM 0 HB3 LYS A 60 8.246 21.638 13.025 1.00 0.00 H new ATOM 0 HG2 LYS A 60 9.723 23.291 13.953 1.00 0.00 H new ATOM 0 HG3 LYS A 60 10.705 21.945 13.413 1.00 0.00 H new ATOM 0 HD2 LYS A 60 11.133 23.196 11.257 1.00 0.00 H new ATOM 0 HD3 LYS A 60 10.265 24.564 11.926 1.00 0.00 H new ATOM 0 HE2 LYS A 60 12.576 24.998 12.336 1.00 0.00 H new ATOM 0 HE3 LYS A 60 11.896 24.532 13.883 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 14.054 23.460 13.322 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 12.813 22.358 13.681 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 13.276 22.620 12.068 1.00 0.00 H new ATOM 887 N ALA A 61 6.916 20.848 10.686 1.00 0.00 N ATOM 888 CA ALA A 61 5.739 20.040 10.392 1.00 0.00 C ATOM 889 C ALA A 61 6.090 18.873 9.475 1.00 0.00 C ATOM 890 O ALA A 61 5.771 17.720 9.769 1.00 0.00 O ATOM 891 CB ALA A 61 4.652 20.899 9.764 1.00 0.00 C ATOM 0 H ALA A 61 6.738 21.851 10.734 1.00 0.00 H new ATOM 0 HA ALA A 61 5.366 19.631 11.331 1.00 0.00 H new ATOM 0 HB1 ALA A 61 3.779 20.282 9.550 1.00 0.00 H new ATOM 0 HB2 ALA A 61 4.373 21.695 10.454 1.00 0.00 H new ATOM 0 HB3 ALA A 61 5.024 21.336 8.837 1.00 0.00 H new ATOM 897 N LYS A 62 6.748 19.178 8.361 1.00 0.00 N ATOM 898 CA LYS A 62 7.143 18.155 7.400 1.00 0.00 C ATOM 899 C LYS A 62 7.906 17.028 8.088 1.00 0.00 C ATOM 900 O LYS A 62 7.462 15.881 8.097 1.00 0.00 O ATOM 901 CB LYS A 62 8.005 18.770 6.296 1.00 0.00 C ATOM 902 CG LYS A 62 7.287 19.836 5.486 1.00 0.00 C ATOM 903 CD LYS A 62 8.268 20.794 4.832 1.00 0.00 C ATOM 904 CE LYS A 62 7.552 21.967 4.181 1.00 0.00 C ATOM 905 NZ LYS A 62 8.338 22.542 3.054 1.00 0.00 N ATOM 0 H LYS A 62 7.019 20.127 8.102 1.00 0.00 H new ATOM 0 HA LYS A 62 6.238 17.739 6.957 1.00 0.00 H new ATOM 0 HB2 LYS A 62 8.898 19.206 6.744 1.00 0.00 H new ATOM 0 HB3 LYS A 62 8.339 17.979 5.625 1.00 0.00 H new ATOM 0 HG2 LYS A 62 6.675 19.361 4.719 1.00 0.00 H new ATOM 0 HG3 LYS A 62 6.610 20.393 6.134 1.00 0.00 H new ATOM 0 HD2 LYS A 62 8.970 21.164 5.579 1.00 0.00 H new ATOM 0 HD3 LYS A 62 8.853 20.262 4.082 1.00 0.00 H new ATOM 0 HE2 LYS A 62 6.579 21.640 3.815 1.00 0.00 H new ATOM 0 HE3 LYS A 62 7.369 22.740 4.927 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 7.816 23.339 2.637 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 9.257 22.877 3.407 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 8.491 21.812 2.329 1.00 0.00 H new ATOM 919 N GLN A 63 9.056 17.364 8.665 1.00 0.00 N ATOM 920 CA GLN A 63 9.879 16.380 9.356 1.00 0.00 C ATOM 921 C GLN A 63 9.016 15.425 10.174 1.00 0.00 C ATOM 922 O GLN A 63 9.265 14.220 10.207 1.00 0.00 O ATOM 923 CB GLN A 63 10.891 17.078 10.266 1.00 0.00 C ATOM 924 CG GLN A 63 12.020 17.760 9.510 1.00 0.00 C ATOM 925 CD GLN A 63 13.052 16.778 8.991 1.00 0.00 C ATOM 926 OE1 GLN A 63 13.604 15.981 9.750 1.00 0.00 O ATOM 927 NE2 GLN A 63 13.317 16.829 7.691 1.00 0.00 N ATOM 0 H GLN A 63 9.438 18.310 8.667 1.00 0.00 H new ATOM 0 HA GLN A 63 10.416 15.802 8.604 1.00 0.00 H new ATOM 0 HB2 GLN A 63 10.371 17.820 10.872 1.00 0.00 H new ATOM 0 HB3 GLN A 63 11.315 16.346 10.953 1.00 0.00 H new ATOM 0 HG2 GLN A 63 11.605 18.321 8.673 1.00 0.00 H new ATOM 0 HG3 GLN A 63 12.508 18.481 10.166 1.00 0.00 H new ATOM 0 HE21 GLN A 63 12.836 17.506 7.099 1.00 0.00 H new ATOM 0 HE22 GLN A 63 14.002 16.191 7.285 1.00 0.00 H new ATOM 936 N SER A 64 8.001 15.973 10.835 1.00 0.00 N ATOM 937 CA SER A 64 7.102 15.170 11.657 1.00 0.00 C ATOM 938 C SER A 64 6.396 14.112 10.816 1.00 0.00 C ATOM 939 O SER A 64 6.541 12.913 11.058 1.00 0.00 O ATOM 940 CB SER A 64 6.069 16.066 12.344 1.00 0.00 C ATOM 941 OG SER A 64 5.509 15.422 13.475 1.00 0.00 O ATOM 0 H SER A 64 7.781 16.969 10.818 1.00 0.00 H new ATOM 0 HA SER A 64 7.698 14.665 12.417 1.00 0.00 H new ATOM 0 HB2 SER A 64 6.539 17.001 12.649 1.00 0.00 H new ATOM 0 HB3 SER A 64 5.278 16.322 11.639 1.00 0.00 H new ATOM 0 HG SER A 64 4.853 16.015 13.898 1.00 0.00 H new ATOM 947 N ILE A 65 5.631 14.564 9.828 1.00 0.00 N ATOM 948 CA ILE A 65 4.903 13.656 8.950 1.00 0.00 C ATOM 949 C ILE A 65 5.838 12.625 8.327 1.00 0.00 C ATOM 950 O ILE A 65 5.524 11.436 8.279 1.00 0.00 O ATOM 951 CB ILE A 65 4.178 14.421 7.826 1.00 0.00 C ATOM 952 CG1 ILE A 65 3.190 15.427 8.420 1.00 0.00 C ATOM 953 CG2 ILE A 65 3.462 13.449 6.901 1.00 0.00 C ATOM 954 CD1 ILE A 65 2.810 16.537 7.464 1.00 0.00 C ATOM 0 H ILE A 65 5.499 15.553 9.616 1.00 0.00 H new ATOM 0 HA ILE A 65 4.164 13.146 9.567 1.00 0.00 H new ATOM 0 HB ILE A 65 4.918 14.969 7.242 1.00 0.00 H new ATOM 0 HG12 ILE A 65 2.288 14.899 8.728 1.00 0.00 H new ATOM 0 HG13 ILE A 65 3.626 15.865 9.318 1.00 0.00 H new ATOM 0 HG21 ILE A 65 2.955 14.004 6.112 1.00 0.00 H new ATOM 0 HG22 ILE A 65 4.188 12.768 6.456 1.00 0.00 H new ATOM 0 HG23 ILE A 65 2.730 12.877 7.471 1.00 0.00 H new ATOM 0 HD11 ILE A 65 2.107 17.213 7.952 1.00 0.00 H new ATOM 0 HD12 ILE A 65 3.704 17.090 7.175 1.00 0.00 H new ATOM 0 HD13 ILE A 65 2.345 16.109 6.576 1.00 0.00 H new ATOM 966 N ARG A 66 6.989 13.090 7.852 1.00 0.00 N ATOM 967 CA ARG A 66 7.971 12.208 7.232 1.00 0.00 C ATOM 968 C ARG A 66 8.345 11.065 8.171 1.00 0.00 C ATOM 969 O ARG A 66 8.320 9.897 7.785 1.00 0.00 O ATOM 970 CB ARG A 66 9.224 12.996 6.846 1.00 0.00 C ATOM 971 CG ARG A 66 9.109 13.707 5.508 1.00 0.00 C ATOM 972 CD ARG A 66 10.214 14.735 5.326 1.00 0.00 C ATOM 973 NE ARG A 66 11.542 14.130 5.398 1.00 0.00 N ATOM 974 CZ ARG A 66 12.670 14.831 5.388 1.00 0.00 C ATOM 975 NH1 ARG A 66 12.632 16.154 5.310 1.00 0.00 N ATOM 976 NH2 ARG A 66 13.840 14.209 5.456 1.00 0.00 N ATOM 0 H ARG A 66 7.264 14.072 7.885 1.00 0.00 H new ATOM 0 HA ARG A 66 7.525 11.785 6.332 1.00 0.00 H new ATOM 0 HB2 ARG A 66 9.433 13.732 7.622 1.00 0.00 H new ATOM 0 HB3 ARG A 66 10.075 12.316 6.814 1.00 0.00 H new ATOM 0 HG2 ARG A 66 9.155 12.976 4.701 1.00 0.00 H new ATOM 0 HG3 ARG A 66 8.139 14.198 5.438 1.00 0.00 H new ATOM 0 HD2 ARG A 66 10.093 15.230 4.363 1.00 0.00 H new ATOM 0 HD3 ARG A 66 10.124 15.504 6.093 1.00 0.00 H new ATOM 0 HE ARG A 66 11.606 13.114 5.459 1.00 0.00 H new ATOM 0 HH11 ARG A 66 11.735 16.636 5.257 1.00 0.00 H new ATOM 0 HH12 ARG A 66 13.500 16.690 5.303 1.00 0.00 H new ATOM 0 HH21 ARG A 66 13.874 13.191 5.516 1.00 0.00 H new ATOM 0 HH22 ARG A 66 14.706 14.749 5.448 1.00 0.00 H new ATOM 990 N ALA A 67 8.692 11.411 9.407 1.00 0.00 N ATOM 991 CA ALA A 67 9.069 10.414 10.401 1.00 0.00 C ATOM 992 C ALA A 67 8.058 9.274 10.447 1.00 0.00 C ATOM 993 O ALA A 67 8.430 8.103 10.533 1.00 0.00 O ATOM 994 CB ALA A 67 9.200 11.061 11.773 1.00 0.00 C ATOM 0 H ALA A 67 8.720 12.374 9.743 1.00 0.00 H new ATOM 0 HA ALA A 67 10.034 9.997 10.113 1.00 0.00 H new ATOM 0 HB1 ALA A 67 9.482 10.305 12.506 1.00 0.00 H new ATOM 0 HB2 ALA A 67 9.965 11.836 11.738 1.00 0.00 H new ATOM 0 HB3 ALA A 67 8.246 11.505 12.058 1.00 0.00 H new ATOM 1000 N LYS A 68 6.777 9.622 10.389 1.00 0.00 N ATOM 1001 CA LYS A 68 5.711 8.627 10.422 1.00 0.00 C ATOM 1002 C LYS A 68 5.723 7.774 9.159 1.00 0.00 C ATOM 1003 O LYS A 68 5.575 6.553 9.222 1.00 0.00 O ATOM 1004 CB LYS A 68 4.351 9.313 10.575 1.00 0.00 C ATOM 1005 CG LYS A 68 3.926 9.506 12.020 1.00 0.00 C ATOM 1006 CD LYS A 68 4.846 10.473 12.747 1.00 0.00 C ATOM 1007 CE LYS A 68 6.011 9.748 13.403 1.00 0.00 C ATOM 1008 NZ LYS A 68 6.729 10.618 14.375 1.00 0.00 N ATOM 0 H LYS A 68 6.451 10.586 10.319 1.00 0.00 H new ATOM 0 HA LYS A 68 5.882 7.976 11.279 1.00 0.00 H new ATOM 0 HB2 LYS A 68 4.386 10.285 10.083 1.00 0.00 H new ATOM 0 HB3 LYS A 68 3.595 8.721 10.059 1.00 0.00 H new ATOM 0 HG2 LYS A 68 2.903 9.881 12.052 1.00 0.00 H new ATOM 0 HG3 LYS A 68 3.929 8.544 12.533 1.00 0.00 H new ATOM 0 HD2 LYS A 68 5.227 11.213 12.043 1.00 0.00 H new ATOM 0 HD3 LYS A 68 4.280 11.015 13.505 1.00 0.00 H new ATOM 0 HE2 LYS A 68 5.643 8.858 13.914 1.00 0.00 H new ATOM 0 HE3 LYS A 68 6.707 9.410 12.635 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 7.536 10.099 14.775 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 7.072 11.471 13.889 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 6.080 10.893 15.140 1.00 0.00 H new ATOM 1022 N CYS A 69 5.903 8.423 8.013 1.00 0.00 N ATOM 1023 CA CYS A 69 5.935 7.722 6.735 1.00 0.00 C ATOM 1024 C CYS A 69 6.917 6.556 6.778 1.00 0.00 C ATOM 1025 O CYS A 69 6.607 5.451 6.330 1.00 0.00 O ATOM 1026 CB CYS A 69 6.319 8.686 5.611 1.00 0.00 C ATOM 1027 SG CYS A 69 4.976 9.774 5.080 1.00 0.00 S ATOM 0 H CYS A 69 6.029 9.433 7.944 1.00 0.00 H new ATOM 0 HA CYS A 69 4.938 7.326 6.541 1.00 0.00 H new ATOM 0 HB2 CYS A 69 7.158 9.298 5.942 1.00 0.00 H new ATOM 0 HB3 CYS A 69 6.665 8.108 4.754 1.00 0.00 H new ATOM 0 HG CYS A 69 3.834 9.188 5.289 1.00 0.00 H new ATOM 1033 N THR A 70 8.104 6.808 7.320 1.00 0.00 N ATOM 1034 CA THR A 70 9.133 5.781 7.420 1.00 0.00 C ATOM 1035 C THR A 70 8.718 4.680 8.389 1.00 0.00 C ATOM 1036 O THR A 70 8.937 3.497 8.129 1.00 0.00 O ATOM 1037 CB THR A 70 10.477 6.375 7.880 1.00 0.00 C ATOM 1038 OG1 THR A 70 10.964 7.301 6.903 1.00 0.00 O ATOM 1039 CG2 THR A 70 11.507 5.276 8.101 1.00 0.00 C ATOM 0 H THR A 70 8.377 7.716 7.697 1.00 0.00 H new ATOM 0 HA THR A 70 9.254 5.357 6.423 1.00 0.00 H new ATOM 0 HB THR A 70 10.315 6.895 8.824 1.00 0.00 H new ATOM 0 HG1 THR A 70 11.818 7.675 7.204 1.00 0.00 H new ATOM 0 HG21 THR A 70 12.448 5.719 8.425 1.00 0.00 H new ATOM 0 HG22 THR A 70 11.147 4.588 8.866 1.00 0.00 H new ATOM 0 HG23 THR A 70 11.664 4.732 7.170 1.00 0.00 H new ATOM 1047 N GLU A 71 8.118 5.077 9.507 1.00 0.00 N ATOM 1048 CA GLU A 71 7.673 4.122 10.515 1.00 0.00 C ATOM 1049 C GLU A 71 6.622 3.176 9.942 1.00 0.00 C ATOM 1050 O GLU A 71 6.808 1.958 9.931 1.00 0.00 O ATOM 1051 CB GLU A 71 7.104 4.858 11.730 1.00 0.00 C ATOM 1052 CG GLU A 71 6.555 3.930 12.801 1.00 0.00 C ATOM 1053 CD GLU A 71 7.556 2.872 13.226 1.00 0.00 C ATOM 1054 OE1 GLU A 71 8.729 3.228 13.465 1.00 0.00 O ATOM 1055 OE2 GLU A 71 7.166 1.690 13.318 1.00 0.00 O ATOM 0 H GLU A 71 7.929 6.053 9.737 1.00 0.00 H new ATOM 0 HA GLU A 71 8.536 3.533 10.827 1.00 0.00 H new ATOM 0 HB2 GLU A 71 7.885 5.480 12.166 1.00 0.00 H new ATOM 0 HB3 GLU A 71 6.310 5.528 11.400 1.00 0.00 H new ATOM 0 HG2 GLU A 71 6.262 4.518 13.671 1.00 0.00 H new ATOM 0 HG3 GLU A 71 5.654 3.443 12.428 1.00 0.00 H new ATOM 1062 N TYR A 72 5.520 3.743 9.467 1.00 0.00 N ATOM 1063 CA TYR A 72 4.437 2.951 8.895 1.00 0.00 C ATOM 1064 C TYR A 72 4.936 2.117 7.719 1.00 0.00 C ATOM 1065 O TYR A 72 4.548 0.959 7.555 1.00 0.00 O ATOM 1066 CB TYR A 72 3.296 3.862 8.440 1.00 0.00 C ATOM 1067 CG TYR A 72 2.726 4.718 9.549 1.00 0.00 C ATOM 1068 CD1 TYR A 72 2.441 4.175 10.796 1.00 0.00 C ATOM 1069 CD2 TYR A 72 2.473 6.069 9.349 1.00 0.00 C ATOM 1070 CE1 TYR A 72 1.920 4.953 11.811 1.00 0.00 C ATOM 1071 CE2 TYR A 72 1.953 6.855 10.360 1.00 0.00 C ATOM 1072 CZ TYR A 72 1.678 6.293 11.589 1.00 0.00 C ATOM 1073 OH TYR A 72 1.159 7.072 12.597 1.00 0.00 O ATOM 0 H TYR A 72 5.352 4.749 9.466 1.00 0.00 H new ATOM 0 HA TYR A 72 4.068 2.275 9.667 1.00 0.00 H new ATOM 0 HB2 TYR A 72 3.656 4.510 7.641 1.00 0.00 H new ATOM 0 HB3 TYR A 72 2.499 3.249 8.019 1.00 0.00 H new ATOM 0 HD1 TYR A 72 2.630 3.127 10.974 1.00 0.00 H new ATOM 0 HD2 TYR A 72 2.686 6.513 8.388 1.00 0.00 H new ATOM 0 HE1 TYR A 72 1.703 4.515 12.774 1.00 0.00 H new ATOM 0 HE2 TYR A 72 1.763 7.904 10.188 1.00 0.00 H new ATOM 0 HH TYR A 72 1.050 7.992 12.277 1.00 0.00 H new ATOM 1083 N LEU A 73 5.799 2.712 6.903 1.00 0.00 N ATOM 1084 CA LEU A 73 6.353 2.025 5.742 1.00 0.00 C ATOM 1085 C LEU A 73 7.055 0.736 6.156 1.00 0.00 C ATOM 1086 O LEU A 73 6.845 -0.318 5.554 1.00 0.00 O ATOM 1087 CB LEU A 73 7.333 2.939 5.004 1.00 0.00 C ATOM 1088 CG LEU A 73 6.712 3.959 4.050 1.00 0.00 C ATOM 1089 CD1 LEU A 73 7.713 5.053 3.711 1.00 0.00 C ATOM 1090 CD2 LEU A 73 6.219 3.273 2.783 1.00 0.00 C ATOM 0 H LEU A 73 6.130 3.669 7.024 1.00 0.00 H new ATOM 0 HA LEU A 73 5.530 1.770 5.074 1.00 0.00 H new ATOM 0 HB2 LEU A 73 7.924 3.477 5.745 1.00 0.00 H new ATOM 0 HB3 LEU A 73 8.024 2.315 4.437 1.00 0.00 H new ATOM 0 HG LEU A 73 5.858 4.419 4.547 1.00 0.00 H new ATOM 0 HD11 LEU A 73 7.252 5.770 3.031 1.00 0.00 H new ATOM 0 HD12 LEU A 73 8.017 5.564 4.625 1.00 0.00 H new ATOM 0 HD13 LEU A 73 8.588 4.611 3.234 1.00 0.00 H new ATOM 0 HD21 LEU A 73 5.780 4.014 2.115 1.00 0.00 H new ATOM 0 HD22 LEU A 73 7.056 2.786 2.284 1.00 0.00 H new ATOM 0 HD23 LEU A 73 5.467 2.527 3.042 1.00 0.00 H new ATOM 1102 N ASP A 74 7.888 0.826 7.187 1.00 0.00 N ATOM 1103 CA ASP A 74 8.618 -0.334 7.684 1.00 0.00 C ATOM 1104 C ASP A 74 7.658 -1.405 8.191 1.00 0.00 C ATOM 1105 O ASP A 74 7.843 -2.593 7.930 1.00 0.00 O ATOM 1106 CB ASP A 74 9.577 0.081 8.802 1.00 0.00 C ATOM 1107 CG ASP A 74 10.659 -0.952 9.049 1.00 0.00 C ATOM 1108 OD1 ASP A 74 11.407 -1.267 8.099 1.00 0.00 O ATOM 1109 OD2 ASP A 74 10.759 -1.444 10.192 1.00 0.00 O ATOM 0 H ASP A 74 8.074 1.691 7.695 1.00 0.00 H new ATOM 0 HA ASP A 74 9.194 -0.751 6.858 1.00 0.00 H new ATOM 0 HB2 ASP A 74 10.040 1.034 8.545 1.00 0.00 H new ATOM 0 HB3 ASP A 74 9.013 0.239 9.721 1.00 0.00 H new ATOM 1114 N ARG A 75 6.631 -0.975 8.918 1.00 0.00 N ATOM 1115 CA ARG A 75 5.643 -1.897 9.465 1.00 0.00 C ATOM 1116 C ARG A 75 4.982 -2.707 8.353 1.00 0.00 C ATOM 1117 O ARG A 75 4.950 -3.936 8.402 1.00 0.00 O ATOM 1118 CB ARG A 75 4.579 -1.130 10.253 1.00 0.00 C ATOM 1119 CG ARG A 75 3.402 -1.990 10.682 1.00 0.00 C ATOM 1120 CD ARG A 75 3.809 -3.004 11.740 1.00 0.00 C ATOM 1121 NE ARG A 75 2.700 -3.343 12.628 1.00 0.00 N ATOM 1122 CZ ARG A 75 2.857 -3.939 13.804 1.00 0.00 C ATOM 1123 NH1 ARG A 75 4.071 -4.261 14.232 1.00 0.00 N ATOM 1124 NH2 ARG A 75 1.799 -4.216 14.556 1.00 0.00 N ATOM 0 H ARG A 75 6.462 0.006 9.141 1.00 0.00 H new ATOM 0 HA ARG A 75 6.157 -2.585 10.136 1.00 0.00 H new ATOM 0 HB2 ARG A 75 5.040 -0.692 11.138 1.00 0.00 H new ATOM 0 HB3 ARG A 75 4.212 -0.304 9.643 1.00 0.00 H new ATOM 0 HG2 ARG A 75 2.608 -1.353 11.073 1.00 0.00 H new ATOM 0 HG3 ARG A 75 2.995 -2.511 9.815 1.00 0.00 H new ATOM 0 HD2 ARG A 75 4.174 -3.909 11.254 1.00 0.00 H new ATOM 0 HD3 ARG A 75 4.635 -2.603 12.328 1.00 0.00 H new ATOM 0 HE ARG A 75 1.753 -3.109 12.328 1.00 0.00 H new ATOM 0 HH11 ARG A 75 4.887 -4.051 13.657 1.00 0.00 H new ATOM 0 HH12 ARG A 75 4.188 -4.719 15.136 1.00 0.00 H new ATOM 0 HH21 ARG A 75 0.864 -3.971 14.231 1.00 0.00 H new ATOM 0 HH22 ARG A 75 1.921 -4.674 15.459 1.00 0.00 H new ATOM 1138 N ALA A 76 4.456 -2.009 7.352 1.00 0.00 N ATOM 1139 CA ALA A 76 3.797 -2.662 6.228 1.00 0.00 C ATOM 1140 C ALA A 76 4.725 -3.671 5.559 1.00 0.00 C ATOM 1141 O ALA A 76 4.343 -4.816 5.321 1.00 0.00 O ATOM 1142 CB ALA A 76 3.324 -1.627 5.219 1.00 0.00 C ATOM 0 H ALA A 76 4.474 -0.991 7.297 1.00 0.00 H new ATOM 0 HA ALA A 76 2.931 -3.202 6.610 1.00 0.00 H new ATOM 0 HB1 ALA A 76 2.834 -2.129 4.385 1.00 0.00 H new ATOM 0 HB2 ALA A 76 2.619 -0.947 5.698 1.00 0.00 H new ATOM 0 HB3 ALA A 76 4.179 -1.061 4.850 1.00 0.00 H new ATOM 1148 N GLU A 77 5.945 -3.236 5.257 1.00 0.00 N ATOM 1149 CA GLU A 77 6.926 -4.102 4.614 1.00 0.00 C ATOM 1150 C GLU A 77 6.800 -5.536 5.118 1.00 0.00 C ATOM 1151 O GLU A 77 6.703 -6.478 4.331 1.00 0.00 O ATOM 1152 CB GLU A 77 8.343 -3.582 4.869 1.00 0.00 C ATOM 1153 CG GLU A 77 8.761 -2.467 3.925 1.00 0.00 C ATOM 1154 CD GLU A 77 10.257 -2.444 3.678 1.00 0.00 C ATOM 1155 OE1 GLU A 77 11.006 -2.072 4.606 1.00 0.00 O ATOM 1156 OE2 GLU A 77 10.679 -2.796 2.556 1.00 0.00 O ATOM 0 H GLU A 77 6.277 -2.290 5.447 1.00 0.00 H new ATOM 0 HA GLU A 77 6.731 -4.095 3.542 1.00 0.00 H new ATOM 0 HB2 GLU A 77 8.409 -3.222 5.896 1.00 0.00 H new ATOM 0 HB3 GLU A 77 9.047 -4.409 4.775 1.00 0.00 H new ATOM 0 HG2 GLU A 77 8.241 -2.586 2.974 1.00 0.00 H new ATOM 0 HG3 GLU A 77 8.450 -1.508 4.340 1.00 0.00 H new ATOM 1163 N LYS A 78 6.803 -5.696 6.437 1.00 0.00 N ATOM 1164 CA LYS A 78 6.689 -7.014 7.050 1.00 0.00 C ATOM 1165 C LYS A 78 5.384 -7.692 6.642 1.00 0.00 C ATOM 1166 O LYS A 78 5.393 -8.768 6.043 1.00 0.00 O ATOM 1167 CB LYS A 78 6.761 -6.899 8.574 1.00 0.00 C ATOM 1168 CG LYS A 78 8.178 -6.782 9.108 1.00 0.00 C ATOM 1169 CD LYS A 78 8.847 -8.142 9.218 1.00 0.00 C ATOM 1170 CE LYS A 78 10.148 -8.063 10.002 1.00 0.00 C ATOM 1171 NZ LYS A 78 11.311 -7.770 9.119 1.00 0.00 N ATOM 0 H LYS A 78 6.883 -4.928 7.103 1.00 0.00 H new ATOM 0 HA LYS A 78 7.521 -7.624 6.698 1.00 0.00 H new ATOM 0 HB2 LYS A 78 6.189 -6.027 8.892 1.00 0.00 H new ATOM 0 HB3 LYS A 78 6.285 -7.773 9.019 1.00 0.00 H new ATOM 0 HG2 LYS A 78 8.764 -6.140 8.450 1.00 0.00 H new ATOM 0 HG3 LYS A 78 8.160 -6.304 10.087 1.00 0.00 H new ATOM 0 HD2 LYS A 78 8.170 -8.843 9.705 1.00 0.00 H new ATOM 0 HD3 LYS A 78 9.046 -8.532 8.220 1.00 0.00 H new ATOM 0 HE2 LYS A 78 10.066 -7.288 10.764 1.00 0.00 H new ATOM 0 HE3 LYS A 78 10.316 -9.006 10.523 1.00 0.00 H new ATOM 0 HZ1 LYS A 78 12.178 -7.724 9.691 1.00 0.00 H new ATOM 0 HZ2 LYS A 78 11.405 -8.523 8.407 1.00 0.00 H new ATOM 0 HZ3 LYS A 78 11.163 -6.858 8.641 1.00 0.00 H new ATOM 1185 N LEU A 79 4.265 -7.055 6.969 1.00 0.00 N ATOM 1186 CA LEU A 79 2.952 -7.596 6.635 1.00 0.00 C ATOM 1187 C LEU A 79 2.981 -8.301 5.283 1.00 0.00 C ATOM 1188 O LEU A 79 2.240 -9.257 5.053 1.00 0.00 O ATOM 1189 CB LEU A 79 1.908 -6.478 6.617 1.00 0.00 C ATOM 1190 CG LEU A 79 1.567 -5.857 7.972 1.00 0.00 C ATOM 1191 CD1 LEU A 79 0.484 -4.800 7.818 1.00 0.00 C ATOM 1192 CD2 LEU A 79 1.129 -6.931 8.957 1.00 0.00 C ATOM 0 H LEU A 79 4.240 -6.164 7.465 1.00 0.00 H new ATOM 0 HA LEU A 79 2.682 -8.325 7.399 1.00 0.00 H new ATOM 0 HB2 LEU A 79 2.263 -5.687 5.956 1.00 0.00 H new ATOM 0 HB3 LEU A 79 0.991 -6.872 6.179 1.00 0.00 H new ATOM 0 HG LEU A 79 2.463 -5.376 8.364 1.00 0.00 H new ATOM 0 HD11 LEU A 79 0.255 -4.369 8.793 1.00 0.00 H new ATOM 0 HD12 LEU A 79 0.834 -4.015 7.148 1.00 0.00 H new ATOM 0 HD13 LEU A 79 -0.414 -5.257 7.403 1.00 0.00 H new ATOM 0 HD21 LEU A 79 0.890 -6.470 9.916 1.00 0.00 H new ATOM 0 HD22 LEU A 79 0.247 -7.441 8.570 1.00 0.00 H new ATOM 0 HD23 LEU A 79 1.935 -7.652 9.092 1.00 0.00 H new ATOM 1204 N LYS A 80 3.844 -7.825 4.391 1.00 0.00 N ATOM 1205 CA LYS A 80 3.974 -8.411 3.063 1.00 0.00 C ATOM 1206 C LYS A 80 4.706 -9.747 3.127 1.00 0.00 C ATOM 1207 O LYS A 80 4.217 -10.758 2.623 1.00 0.00 O ATOM 1208 CB LYS A 80 4.719 -7.453 2.131 1.00 0.00 C ATOM 1209 CG LYS A 80 4.046 -6.099 1.985 1.00 0.00 C ATOM 1210 CD LYS A 80 4.870 -5.157 1.124 1.00 0.00 C ATOM 1211 CE LYS A 80 4.352 -3.729 1.208 1.00 0.00 C ATOM 1212 NZ LYS A 80 4.915 -3.002 2.379 1.00 0.00 N ATOM 0 H LYS A 80 4.464 -7.034 4.565 1.00 0.00 H new ATOM 0 HA LYS A 80 2.972 -8.584 2.670 1.00 0.00 H new ATOM 0 HB2 LYS A 80 5.731 -7.307 2.508 1.00 0.00 H new ATOM 0 HB3 LYS A 80 4.808 -7.913 1.147 1.00 0.00 H new ATOM 0 HG2 LYS A 80 3.059 -6.228 1.542 1.00 0.00 H new ATOM 0 HG3 LYS A 80 3.898 -5.657 2.970 1.00 0.00 H new ATOM 0 HD2 LYS A 80 5.912 -5.187 1.444 1.00 0.00 H new ATOM 0 HD3 LYS A 80 4.845 -5.494 0.088 1.00 0.00 H new ATOM 0 HE2 LYS A 80 4.608 -3.196 0.292 1.00 0.00 H new ATOM 0 HE3 LYS A 80 3.264 -3.741 1.277 1.00 0.00 H new ATOM 0 HZ1 LYS A 80 4.415 -2.098 2.500 1.00 0.00 H new ATOM 0 HZ2 LYS A 80 4.798 -3.580 3.236 1.00 0.00 H new ATOM 0 HZ3 LYS A 80 5.926 -2.819 2.221 1.00 0.00 H new ATOM 1226 N GLU A 81 5.880 -9.745 3.750 1.00 0.00 N ATOM 1227 CA GLU A 81 6.679 -10.958 3.880 1.00 0.00 C ATOM 1228 C GLU A 81 5.941 -12.009 4.703 1.00 0.00 C ATOM 1229 O GLU A 81 6.281 -13.192 4.669 1.00 0.00 O ATOM 1230 CB GLU A 81 8.027 -10.640 4.529 1.00 0.00 C ATOM 1231 CG GLU A 81 7.987 -10.638 6.048 1.00 0.00 C ATOM 1232 CD GLU A 81 9.318 -10.257 6.666 1.00 0.00 C ATOM 1233 OE1 GLU A 81 10.019 -9.403 6.084 1.00 0.00 O ATOM 1234 OE2 GLU A 81 9.658 -10.812 7.731 1.00 0.00 O ATOM 0 H GLU A 81 6.299 -8.917 4.173 1.00 0.00 H new ATOM 0 HA GLU A 81 6.851 -11.359 2.881 1.00 0.00 H new ATOM 0 HB2 GLU A 81 8.763 -11.371 4.194 1.00 0.00 H new ATOM 0 HB3 GLU A 81 8.366 -9.664 4.182 1.00 0.00 H new ATOM 0 HG2 GLU A 81 7.221 -9.941 6.387 1.00 0.00 H new ATOM 0 HG3 GLU A 81 7.696 -11.627 6.401 1.00 0.00 H new ATOM 1241 N TYR A 82 4.929 -11.570 5.443 1.00 0.00 N ATOM 1242 CA TYR A 82 4.144 -12.471 6.278 1.00 0.00 C ATOM 1243 C TYR A 82 2.887 -12.934 5.548 1.00 0.00 C ATOM 1244 O TYR A 82 2.418 -14.056 5.745 1.00 0.00 O ATOM 1245 CB TYR A 82 3.761 -11.782 7.589 1.00 0.00 C ATOM 1246 CG TYR A 82 2.486 -12.314 8.203 1.00 0.00 C ATOM 1247 CD1 TYR A 82 1.248 -12.015 7.648 1.00 0.00 C ATOM 1248 CD2 TYR A 82 2.519 -13.116 9.337 1.00 0.00 C ATOM 1249 CE1 TYR A 82 0.080 -12.498 8.205 1.00 0.00 C ATOM 1250 CE2 TYR A 82 1.356 -13.605 9.900 1.00 0.00 C ATOM 1251 CZ TYR A 82 0.139 -13.292 9.331 1.00 0.00 C ATOM 1252 OH TYR A 82 -1.022 -13.776 9.889 1.00 0.00 O ATOM 0 H TYR A 82 4.633 -10.595 5.482 1.00 0.00 H new ATOM 0 HA TYR A 82 4.756 -13.345 6.500 1.00 0.00 H new ATOM 0 HB2 TYR A 82 4.576 -11.901 8.304 1.00 0.00 H new ATOM 0 HB3 TYR A 82 3.649 -10.713 7.408 1.00 0.00 H new ATOM 0 HD1 TYR A 82 1.198 -11.394 6.766 1.00 0.00 H new ATOM 0 HD2 TYR A 82 3.470 -13.361 9.786 1.00 0.00 H new ATOM 0 HE1 TYR A 82 -0.874 -12.255 7.761 1.00 0.00 H new ATOM 0 HE2 TYR A 82 1.399 -14.229 10.781 1.00 0.00 H new ATOM 0 HH TYR A 82 -0.805 -14.319 10.676 1.00 0.00 H new ATOM 1262 N LEU A 83 2.346 -12.062 4.704 1.00 0.00 N ATOM 1263 CA LEU A 83 1.144 -12.380 3.942 1.00 0.00 C ATOM 1264 C LEU A 83 1.466 -13.310 2.777 1.00 0.00 C ATOM 1265 O LEU A 83 0.623 -14.095 2.343 1.00 0.00 O ATOM 1266 CB LEU A 83 0.493 -11.098 3.420 1.00 0.00 C ATOM 1267 CG LEU A 83 -0.269 -10.264 4.451 1.00 0.00 C ATOM 1268 CD1 LEU A 83 -0.423 -8.830 3.969 1.00 0.00 C ATOM 1269 CD2 LEU A 83 -1.630 -10.882 4.736 1.00 0.00 C ATOM 0 H LEU A 83 2.721 -11.129 4.530 1.00 0.00 H new ATOM 0 HA LEU A 83 0.447 -12.890 4.608 1.00 0.00 H new ATOM 0 HB2 LEU A 83 1.270 -10.473 2.979 1.00 0.00 H new ATOM 0 HB3 LEU A 83 -0.195 -11.364 2.618 1.00 0.00 H new ATOM 0 HG LEU A 83 0.305 -10.254 5.378 1.00 0.00 H new ATOM 0 HD11 LEU A 83 -0.968 -8.252 4.715 1.00 0.00 H new ATOM 0 HD12 LEU A 83 0.562 -8.390 3.817 1.00 0.00 H new ATOM 0 HD13 LEU A 83 -0.974 -8.819 3.029 1.00 0.00 H new ATOM 0 HD21 LEU A 83 -2.158 -10.275 5.472 1.00 0.00 H new ATOM 0 HD22 LEU A 83 -2.211 -10.923 3.815 1.00 0.00 H new ATOM 0 HD23 LEU A 83 -1.497 -11.891 5.126 1.00 0.00 H new ATOM 1281 N LYS A 84 2.694 -13.219 2.277 1.00 0.00 N ATOM 1282 CA LYS A 84 3.131 -14.054 1.164 1.00 0.00 C ATOM 1283 C LYS A 84 3.544 -15.439 1.653 1.00 0.00 C ATOM 1284 O LYS A 84 3.250 -16.447 1.012 1.00 0.00 O ATOM 1285 CB LYS A 84 4.299 -13.392 0.431 1.00 0.00 C ATOM 1286 CG LYS A 84 5.560 -13.280 1.270 1.00 0.00 C ATOM 1287 CD LYS A 84 6.748 -12.831 0.436 1.00 0.00 C ATOM 1288 CE LYS A 84 6.584 -11.396 -0.041 1.00 0.00 C ATOM 1289 NZ LYS A 84 7.532 -11.065 -1.141 1.00 0.00 N ATOM 0 H LYS A 84 3.404 -12.575 2.625 1.00 0.00 H new ATOM 0 HA LYS A 84 2.294 -14.165 0.475 1.00 0.00 H new ATOM 0 HB2 LYS A 84 4.522 -13.963 -0.470 1.00 0.00 H new ATOM 0 HB3 LYS A 84 3.997 -12.395 0.110 1.00 0.00 H new ATOM 0 HG2 LYS A 84 5.396 -12.571 2.082 1.00 0.00 H new ATOM 0 HG3 LYS A 84 5.780 -14.244 1.728 1.00 0.00 H new ATOM 0 HD2 LYS A 84 7.661 -12.918 1.025 1.00 0.00 H new ATOM 0 HD3 LYS A 84 6.860 -13.491 -0.424 1.00 0.00 H new ATOM 0 HE2 LYS A 84 5.561 -11.242 -0.385 1.00 0.00 H new ATOM 0 HE3 LYS A 84 6.745 -10.715 0.795 1.00 0.00 H new ATOM 0 HZ1 LYS A 84 7.388 -10.079 -1.438 1.00 0.00 H new ATOM 0 HZ2 LYS A 84 8.509 -11.187 -0.806 1.00 0.00 H new ATOM 0 HZ3 LYS A 84 7.361 -11.698 -1.948 1.00 0.00 H new