USER MOD reduce.3.24.130724 H: found=0, std=0, add=371, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 363 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 36 CYS SG : rot 109:sc= -0.0546 USER MOD Set 1.2: A 38 HIS : no HD1:sc= 0.594 K(o=-3.4,f=-6.6) USER MOD Set 1.3: A 55 CYS SG : rot 49:sc= -0.134 USER MOD Set 1.4: A 58 CYS SG : rot -52:sc= -3.78! USER MOD Set 2.1: A 18 CYS SG : rot -171:sc= -2.87! USER MOD Set 2.2: A 21 CYS SG : rot -44:sc= 0.927 USER MOD Set 2.3: A 41 HIS : no HD1:sc= -5.22! C(o=-8.5!,f=-17!) USER MOD Set 2.4: A 44 CYS SG : rot 130:sc= -1.33 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 165:sc= -1.55 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= -0.0332 K(o=-0.033,f=-0.54) USER MOD Single : A 37 ASN : amide:sc= -2.59! C(o=-2.6!,f=-3.2!) USER MOD Single : A 43 SER OG : rot -20:sc= 0.577! USER MOD Single : A 51 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 HIS : no HD1:sc= -1.37 X(o=-1.4,f=-1.3) USER MOD Single : A 54 SER OG : rot 72:sc= 1.02 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 143 N GLY A 13 2.896 -15.485 0.702 1.00 0.00 N ATOM 144 CA GLY A 13 1.770 -15.170 1.561 1.00 0.00 C ATOM 145 C GLY A 13 2.007 -15.578 3.001 1.00 0.00 C ATOM 146 O GLY A 13 1.142 -16.187 3.631 1.00 0.00 O ATOM 0 HA2 GLY A 13 1.573 -14.099 1.518 1.00 0.00 H new ATOM 0 HA3 GLY A 13 0.879 -15.674 1.186 1.00 0.00 H new ATOM 150 N SER A 14 3.183 -15.245 3.524 1.00 0.00 N ATOM 151 CA SER A 14 3.533 -15.587 4.897 1.00 0.00 C ATOM 152 C SER A 14 3.228 -14.426 5.840 1.00 0.00 C ATOM 153 O SER A 14 3.955 -13.434 5.877 1.00 0.00 O ATOM 154 CB SER A 14 5.014 -15.959 4.991 1.00 0.00 C ATOM 155 OG SER A 14 5.214 -17.331 4.698 1.00 0.00 O ATOM 0 H SER A 14 3.909 -14.739 3.017 1.00 0.00 H new ATOM 0 HA SER A 14 2.931 -16.445 5.197 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.591 -15.348 4.297 1.00 0.00 H new ATOM 0 HB3 SER A 14 5.385 -15.740 5.992 1.00 0.00 H new ATOM 0 HG SER A 14 6.168 -17.544 4.763 1.00 0.00 H new ATOM 161 N GLY A 15 2.146 -14.559 6.602 1.00 0.00 N ATOM 162 CA GLY A 15 1.763 -13.516 7.534 1.00 0.00 C ATOM 163 C GLY A 15 2.079 -12.128 7.013 1.00 0.00 C ATOM 164 O GLY A 15 2.642 -11.300 7.731 1.00 0.00 O ATOM 0 H GLY A 15 1.528 -15.371 6.590 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.695 -13.590 7.738 1.00 0.00 H new ATOM 0 HA3 GLY A 15 2.280 -13.672 8.481 1.00 0.00 H new ATOM 168 N LEU A 16 1.717 -11.871 5.761 1.00 0.00 N ATOM 169 CA LEU A 16 1.967 -10.574 5.143 1.00 0.00 C ATOM 170 C LEU A 16 0.659 -9.835 4.880 1.00 0.00 C ATOM 171 O LEU A 16 0.662 -8.682 4.450 1.00 0.00 O ATOM 172 CB LEU A 16 2.738 -10.750 3.834 1.00 0.00 C ATOM 173 CG LEU A 16 2.362 -11.970 2.992 1.00 0.00 C ATOM 174 CD1 LEU A 16 0.864 -11.996 2.730 1.00 0.00 C ATOM 175 CD2 LEU A 16 3.135 -11.973 1.682 1.00 0.00 C ATOM 0 H LEU A 16 1.249 -12.544 5.154 1.00 0.00 H new ATOM 0 HA LEU A 16 2.566 -9.980 5.833 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.593 -9.856 3.227 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.801 -10.808 4.067 1.00 0.00 H new ATOM 0 HG LEU A 16 2.628 -12.868 3.549 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.615 -12.871 2.130 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.329 -12.043 3.679 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.573 -11.093 2.194 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.855 -12.848 1.096 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.901 -11.069 1.119 1.00 0.00 H new ATOM 0 HD23 LEU A 16 4.204 -12.004 1.891 1.00 0.00 H new ATOM 187 N GLU A 17 -0.458 -10.507 5.144 1.00 0.00 N ATOM 188 CA GLU A 17 -1.773 -9.912 4.938 1.00 0.00 C ATOM 189 C GLU A 17 -1.758 -8.425 5.281 1.00 0.00 C ATOM 190 O GLU A 17 -1.132 -8.008 6.256 1.00 0.00 O ATOM 191 CB GLU A 17 -2.822 -10.633 5.787 1.00 0.00 C ATOM 192 CG GLU A 17 -2.500 -10.645 7.271 1.00 0.00 C ATOM 193 CD GLU A 17 -3.310 -11.674 8.036 1.00 0.00 C ATOM 194 OE1 GLU A 17 -3.411 -12.823 7.559 1.00 0.00 O ATOM 195 OE2 GLU A 17 -3.842 -11.329 9.112 1.00 0.00 O ATOM 0 H GLU A 17 -0.478 -11.462 5.500 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.032 -10.021 3.885 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.790 -10.154 5.638 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -2.917 -11.661 5.436 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -1.438 -10.850 7.407 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.690 -9.656 7.688 1.00 0.00 H new ATOM 202 N CYS A 18 -2.453 -7.631 4.474 1.00 0.00 N ATOM 203 CA CYS A 18 -2.520 -6.190 4.690 1.00 0.00 C ATOM 204 C CYS A 18 -3.035 -5.874 6.092 1.00 0.00 C ATOM 205 O CYS A 18 -4.081 -6.361 6.520 1.00 0.00 O ATOM 206 CB CYS A 18 -3.425 -5.538 3.644 1.00 0.00 C ATOM 207 SG CYS A 18 -4.090 -3.917 4.142 1.00 0.00 S ATOM 0 H CYS A 18 -2.978 -7.961 3.664 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.513 -5.786 4.592 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.864 -5.419 2.717 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.256 -6.209 3.429 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.991 -3.536 3.286 1.00 0.00 H new ATOM 212 N PRO A 19 -2.282 -5.039 6.824 1.00 0.00 N ATOM 213 CA PRO A 19 -2.642 -4.638 8.187 1.00 0.00 C ATOM 214 C PRO A 19 -3.863 -3.724 8.219 1.00 0.00 C ATOM 215 O PRO A 19 -4.637 -3.740 9.176 1.00 0.00 O ATOM 216 CB PRO A 19 -1.400 -3.890 8.676 1.00 0.00 C ATOM 217 CG PRO A 19 -0.746 -3.390 7.435 1.00 0.00 C ATOM 218 CD PRO A 19 -1.023 -4.422 6.377 1.00 0.00 C ATOM 0 HA PRO A 19 -2.912 -5.494 8.806 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -1.669 -3.069 9.340 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -0.736 -4.549 9.236 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -1.147 -2.418 7.147 1.00 0.00 H new ATOM 0 HG3 PRO A 19 0.326 -3.261 7.583 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -1.125 -3.969 5.391 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -0.218 -5.154 6.309 1.00 0.00 H new ATOM 226 N VAL A 20 -4.028 -2.928 7.168 1.00 0.00 N ATOM 227 CA VAL A 20 -5.155 -2.008 7.075 1.00 0.00 C ATOM 228 C VAL A 20 -6.477 -2.734 7.301 1.00 0.00 C ATOM 229 O VAL A 20 -7.311 -2.296 8.094 1.00 0.00 O ATOM 230 CB VAL A 20 -5.196 -1.306 5.705 1.00 0.00 C ATOM 231 CG1 VAL A 20 -6.134 -0.110 5.745 1.00 0.00 C ATOM 232 CG2 VAL A 20 -3.797 -0.883 5.282 1.00 0.00 C ATOM 0 H VAL A 20 -3.395 -2.902 6.368 1.00 0.00 H new ATOM 0 HA VAL A 20 -5.017 -1.259 7.855 1.00 0.00 H new ATOM 0 HB VAL A 20 -5.577 -2.011 4.966 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -6.150 0.373 4.768 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -7.139 -0.445 6.001 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -5.786 0.600 6.495 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -3.844 -0.389 4.312 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -3.386 -0.195 6.021 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -3.157 -1.762 5.210 1.00 0.00 H new ATOM 242 N CYS A 21 -6.662 -3.847 6.599 1.00 0.00 N ATOM 243 CA CYS A 21 -7.882 -4.635 6.722 1.00 0.00 C ATOM 244 C CYS A 21 -7.604 -5.963 7.420 1.00 0.00 C ATOM 245 O CYS A 21 -8.520 -6.621 7.915 1.00 0.00 O ATOM 246 CB CYS A 21 -8.491 -4.890 5.341 1.00 0.00 C ATOM 247 SG CYS A 21 -7.291 -5.457 4.093 1.00 0.00 S ATOM 0 H CYS A 21 -5.982 -4.224 5.939 1.00 0.00 H new ATOM 0 HA CYS A 21 -8.591 -4.069 7.326 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -9.280 -5.636 5.436 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -8.960 -3.972 4.987 1.00 0.00 H new ATOM 0 HG CYS A 21 -6.206 -4.747 4.180 1.00 0.00 H new ATOM 252 N LYS A 22 -6.334 -6.350 7.458 1.00 0.00 N ATOM 253 CA LYS A 22 -5.933 -7.598 8.097 1.00 0.00 C ATOM 254 C LYS A 22 -6.573 -8.795 7.402 1.00 0.00 C ATOM 255 O LYS A 22 -7.011 -9.742 8.056 1.00 0.00 O ATOM 256 CB LYS A 22 -6.321 -7.585 9.577 1.00 0.00 C ATOM 257 CG LYS A 22 -5.836 -6.354 10.323 1.00 0.00 C ATOM 258 CD LYS A 22 -4.460 -6.576 10.929 1.00 0.00 C ATOM 259 CE LYS A 22 -3.924 -5.307 11.574 1.00 0.00 C ATOM 260 NZ LYS A 22 -2.975 -5.607 12.681 1.00 0.00 N ATOM 0 H LYS A 22 -5.564 -5.817 7.054 1.00 0.00 H new ATOM 0 HA LYS A 22 -4.850 -7.689 8.013 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -7.406 -7.645 9.660 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.915 -8.475 10.058 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -5.802 -5.504 9.641 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -6.545 -6.102 11.111 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -4.513 -7.370 11.674 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -3.770 -6.911 10.155 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -3.423 -4.700 10.820 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.755 -4.716 11.958 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -2.632 -4.717 13.095 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -3.460 -6.165 13.413 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -2.169 -6.149 12.310 1.00 0.00 H new ATOM 274 N GLU A 23 -6.624 -8.747 6.075 1.00 0.00 N ATOM 275 CA GLU A 23 -7.211 -9.829 5.293 1.00 0.00 C ATOM 276 C GLU A 23 -6.125 -10.696 4.664 1.00 0.00 C ATOM 277 O GLU A 23 -5.747 -11.732 5.212 1.00 0.00 O ATOM 278 CB GLU A 23 -8.123 -9.263 4.203 1.00 0.00 C ATOM 279 CG GLU A 23 -9.369 -8.583 4.744 1.00 0.00 C ATOM 280 CD GLU A 23 -10.535 -9.539 4.900 1.00 0.00 C ATOM 281 OE1 GLU A 23 -10.609 -10.517 4.127 1.00 0.00 O ATOM 282 OE2 GLU A 23 -11.374 -9.309 5.796 1.00 0.00 O ATOM 0 H GLU A 23 -6.266 -7.971 5.519 1.00 0.00 H new ATOM 0 HA GLU A 23 -7.803 -10.450 5.965 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -7.559 -8.547 3.605 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -8.421 -10.071 3.535 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -9.142 -8.133 5.710 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -9.656 -7.773 4.074 1.00 0.00 H new ATOM 289 N ASP A 24 -5.628 -10.267 3.509 1.00 0.00 N ATOM 290 CA ASP A 24 -4.586 -11.003 2.804 1.00 0.00 C ATOM 291 C ASP A 24 -4.259 -10.339 1.470 1.00 0.00 C ATOM 292 O ASP A 24 -4.959 -9.427 1.031 1.00 0.00 O ATOM 293 CB ASP A 24 -5.021 -12.451 2.574 1.00 0.00 C ATOM 294 CG ASP A 24 -6.387 -12.549 1.923 1.00 0.00 C ATOM 295 OD1 ASP A 24 -7.202 -11.623 2.114 1.00 0.00 O ATOM 296 OD2 ASP A 24 -6.641 -13.552 1.224 1.00 0.00 O ATOM 0 H ASP A 24 -5.930 -9.413 3.041 1.00 0.00 H new ATOM 0 HA ASP A 24 -3.689 -10.995 3.423 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -4.285 -12.953 1.945 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -5.038 -12.978 3.528 1.00 0.00 H new ATOM 301 N TYR A 25 -3.191 -10.802 0.830 1.00 0.00 N ATOM 302 CA TYR A 25 -2.769 -10.251 -0.452 1.00 0.00 C ATOM 303 C TYR A 25 -3.198 -11.157 -1.602 1.00 0.00 C ATOM 304 O TYR A 25 -3.898 -12.148 -1.398 1.00 0.00 O ATOM 305 CB TYR A 25 -1.251 -10.063 -0.476 1.00 0.00 C ATOM 306 CG TYR A 25 -0.770 -8.909 0.375 1.00 0.00 C ATOM 307 CD1 TYR A 25 -1.437 -7.690 0.366 1.00 0.00 C ATOM 308 CD2 TYR A 25 0.351 -9.037 1.185 1.00 0.00 C ATOM 309 CE1 TYR A 25 -1.001 -6.632 1.141 1.00 0.00 C ATOM 310 CE2 TYR A 25 0.793 -7.985 1.964 1.00 0.00 C ATOM 311 CZ TYR A 25 0.114 -6.785 1.938 1.00 0.00 C ATOM 312 OH TYR A 25 0.552 -5.734 2.712 1.00 0.00 O ATOM 0 H TYR A 25 -2.602 -11.558 1.178 1.00 0.00 H new ATOM 0 HA TYR A 25 -3.251 -9.281 -0.578 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -0.774 -10.981 -0.132 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -0.929 -9.903 -1.505 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -2.311 -7.567 -0.257 1.00 0.00 H new ATOM 0 HD2 TYR A 25 0.886 -9.975 1.206 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -1.530 -5.691 1.123 1.00 0.00 H new ATOM 0 HE2 TYR A 25 1.665 -8.102 2.590 1.00 0.00 H new ATOM 0 HH TYR A 25 1.186 -6.064 3.383 1.00 0.00 H new ATOM 322 N ALA A 26 -2.774 -10.807 -2.812 1.00 0.00 N ATOM 323 CA ALA A 26 -3.111 -11.589 -3.995 1.00 0.00 C ATOM 324 C ALA A 26 -2.277 -11.155 -5.196 1.00 0.00 C ATOM 325 O ALA A 26 -2.139 -9.962 -5.470 1.00 0.00 O ATOM 326 CB ALA A 26 -4.595 -11.461 -4.307 1.00 0.00 C ATOM 0 H ALA A 26 -2.197 -9.987 -2.999 1.00 0.00 H new ATOM 0 HA ALA A 26 -2.883 -12.634 -3.786 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -4.833 -12.050 -5.193 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -5.177 -11.826 -3.461 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -4.839 -10.415 -4.491 1.00 0.00 H new ATOM 332 N LEU A 27 -1.723 -12.130 -5.908 1.00 0.00 N ATOM 333 CA LEU A 27 -0.901 -11.848 -7.080 1.00 0.00 C ATOM 334 C LEU A 27 -1.481 -10.691 -7.887 1.00 0.00 C ATOM 335 O LEU A 27 -0.772 -9.749 -8.239 1.00 0.00 O ATOM 336 CB LEU A 27 -0.790 -13.094 -7.961 1.00 0.00 C ATOM 337 CG LEU A 27 -0.425 -14.394 -7.242 1.00 0.00 C ATOM 338 CD1 LEU A 27 -1.678 -15.100 -6.748 1.00 0.00 C ATOM 339 CD2 LEU A 27 0.375 -15.305 -8.161 1.00 0.00 C ATOM 0 H LEU A 27 -1.828 -13.122 -5.695 1.00 0.00 H new ATOM 0 HA LEU A 27 0.093 -11.564 -6.736 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -1.742 -13.240 -8.472 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -0.041 -12.905 -8.730 1.00 0.00 H new ATOM 0 HG LEU A 27 0.193 -14.148 -6.379 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -1.399 -16.023 -6.239 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -2.212 -14.450 -6.055 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -2.322 -15.334 -7.596 1.00 0.00 H new ATOM 0 HD21 LEU A 27 0.626 -16.225 -7.633 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -0.219 -15.544 -9.044 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.292 -14.800 -8.466 1.00 0.00 H new ATOM 351 N GLY A 28 -2.777 -10.769 -8.176 1.00 0.00 N ATOM 352 CA GLY A 28 -3.431 -9.721 -8.937 1.00 0.00 C ATOM 353 C GLY A 28 -3.676 -8.472 -8.113 1.00 0.00 C ATOM 354 O GLY A 28 -3.813 -7.378 -8.659 1.00 0.00 O ATOM 0 H GLY A 28 -3.385 -11.539 -7.897 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -2.818 -9.467 -9.802 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -4.382 -10.093 -9.319 1.00 0.00 H new ATOM 358 N GLU A 29 -3.734 -8.637 -6.795 1.00 0.00 N ATOM 359 CA GLU A 29 -3.967 -7.513 -5.896 1.00 0.00 C ATOM 360 C GLU A 29 -2.760 -6.580 -5.866 1.00 0.00 C ATOM 361 O GLU A 29 -1.672 -6.969 -5.441 1.00 0.00 O ATOM 362 CB GLU A 29 -4.271 -8.017 -4.483 1.00 0.00 C ATOM 363 CG GLU A 29 -5.745 -8.297 -4.241 1.00 0.00 C ATOM 364 CD GLU A 29 -6.044 -8.636 -2.794 1.00 0.00 C ATOM 365 OE1 GLU A 29 -5.310 -8.152 -1.908 1.00 0.00 O ATOM 366 OE2 GLU A 29 -7.012 -9.385 -2.547 1.00 0.00 O ATOM 0 H GLU A 29 -3.623 -9.536 -6.327 1.00 0.00 H new ATOM 0 HA GLU A 29 -4.826 -6.955 -6.268 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -3.702 -8.929 -4.301 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -3.927 -7.277 -3.760 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -6.330 -7.425 -4.534 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -6.063 -9.123 -4.877 1.00 0.00 H new ATOM 373 N SER A 30 -2.961 -5.347 -6.320 1.00 0.00 N ATOM 374 CA SER A 30 -1.888 -4.360 -6.350 1.00 0.00 C ATOM 375 C SER A 30 -1.448 -3.992 -4.936 1.00 0.00 C ATOM 376 O SER A 30 -2.116 -3.221 -4.246 1.00 0.00 O ATOM 377 CB SER A 30 -2.343 -3.104 -7.097 1.00 0.00 C ATOM 378 OG SER A 30 -1.259 -2.217 -7.310 1.00 0.00 O ATOM 0 H SER A 30 -3.856 -5.008 -6.672 1.00 0.00 H new ATOM 0 HA SER A 30 -1.039 -4.799 -6.874 1.00 0.00 H new ATOM 0 HB2 SER A 30 -2.781 -3.385 -8.055 1.00 0.00 H new ATOM 0 HB3 SER A 30 -3.123 -2.600 -6.526 1.00 0.00 H new ATOM 0 HG SER A 30 -1.575 -1.423 -7.790 1.00 0.00 H new ATOM 384 N VAL A 31 -0.320 -4.551 -4.510 1.00 0.00 N ATOM 385 CA VAL A 31 0.211 -4.283 -3.179 1.00 0.00 C ATOM 386 C VAL A 31 1.298 -3.215 -3.226 1.00 0.00 C ATOM 387 O VAL A 31 2.002 -3.075 -4.225 1.00 0.00 O ATOM 388 CB VAL A 31 0.788 -5.558 -2.537 1.00 0.00 C ATOM 389 CG1 VAL A 31 -0.278 -6.274 -1.720 1.00 0.00 C ATOM 390 CG2 VAL A 31 1.361 -6.479 -3.603 1.00 0.00 C ATOM 0 H VAL A 31 0.244 -5.192 -5.068 1.00 0.00 H new ATOM 0 HA VAL A 31 -0.621 -3.925 -2.573 1.00 0.00 H new ATOM 0 HB VAL A 31 1.596 -5.271 -1.864 1.00 0.00 H new ATOM 0 HG11 VAL A 31 0.148 -7.173 -1.274 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -0.637 -5.613 -0.931 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -1.109 -6.550 -2.369 1.00 0.00 H new ATOM 0 HG21 VAL A 31 1.764 -7.375 -3.131 1.00 0.00 H new ATOM 0 HG22 VAL A 31 0.574 -6.760 -4.302 1.00 0.00 H new ATOM 0 HG23 VAL A 31 2.156 -5.963 -4.141 1.00 0.00 H new ATOM 400 N ARG A 32 1.428 -2.463 -2.137 1.00 0.00 N ATOM 401 CA ARG A 32 2.429 -1.406 -2.054 1.00 0.00 C ATOM 402 C ARG A 32 3.342 -1.615 -0.850 1.00 0.00 C ATOM 403 O ARG A 32 2.877 -1.926 0.246 1.00 0.00 O ATOM 404 CB ARG A 32 1.751 -0.038 -1.962 1.00 0.00 C ATOM 405 CG ARG A 32 2.555 0.989 -1.181 1.00 0.00 C ATOM 406 CD ARG A 32 2.346 2.392 -1.728 1.00 0.00 C ATOM 407 NE ARG A 32 3.176 3.377 -1.039 1.00 0.00 N ATOM 408 CZ ARG A 32 4.461 3.576 -1.313 1.00 0.00 C ATOM 409 NH1 ARG A 32 5.059 2.862 -2.257 1.00 0.00 N ATOM 410 NH2 ARG A 32 5.150 4.490 -0.642 1.00 0.00 N ATOM 0 H ARG A 32 0.853 -2.566 -1.301 1.00 0.00 H new ATOM 0 HA ARG A 32 3.036 -1.443 -2.959 1.00 0.00 H new ATOM 0 HB2 ARG A 32 1.576 0.340 -2.969 1.00 0.00 H new ATOM 0 HB3 ARG A 32 0.775 -0.157 -1.492 1.00 0.00 H new ATOM 0 HG2 ARG A 32 2.263 0.959 -0.131 1.00 0.00 H new ATOM 0 HG3 ARG A 32 3.614 0.734 -1.225 1.00 0.00 H new ATOM 0 HD2 ARG A 32 2.578 2.404 -2.793 1.00 0.00 H new ATOM 0 HD3 ARG A 32 1.296 2.668 -1.627 1.00 0.00 H new ATOM 0 HE ARG A 32 2.746 3.943 -0.308 1.00 0.00 H new ATOM 0 HH11 ARG A 32 4.533 2.158 -2.775 1.00 0.00 H new ATOM 0 HH12 ARG A 32 6.045 3.017 -2.465 1.00 0.00 H new ATOM 0 HH21 ARG A 32 4.693 5.041 0.085 1.00 0.00 H new ATOM 0 HH22 ARG A 32 6.136 4.642 -0.853 1.00 0.00 H new ATOM 424 N GLN A 33 4.643 -1.443 -1.062 1.00 0.00 N ATOM 425 CA GLN A 33 5.620 -1.614 0.006 1.00 0.00 C ATOM 426 C GLN A 33 6.082 -0.264 0.543 1.00 0.00 C ATOM 427 O GLN A 33 6.287 0.682 -0.218 1.00 0.00 O ATOM 428 CB GLN A 33 6.823 -2.414 -0.498 1.00 0.00 C ATOM 429 CG GLN A 33 7.768 -2.854 0.608 1.00 0.00 C ATOM 430 CD GLN A 33 8.401 -4.204 0.332 1.00 0.00 C ATOM 431 OE1 GLN A 33 8.521 -4.622 -0.820 1.00 0.00 O ATOM 432 NE2 GLN A 33 8.811 -4.893 1.391 1.00 0.00 N ATOM 0 H GLN A 33 5.044 -1.185 -1.964 1.00 0.00 H new ATOM 0 HA GLN A 33 5.141 -2.162 0.817 1.00 0.00 H new ATOM 0 HB2 GLN A 33 6.465 -3.295 -1.031 1.00 0.00 H new ATOM 0 HB3 GLN A 33 7.375 -1.809 -1.217 1.00 0.00 H new ATOM 0 HG2 GLN A 33 8.553 -2.107 0.729 1.00 0.00 H new ATOM 0 HG3 GLN A 33 7.222 -2.899 1.551 1.00 0.00 H new ATOM 0 HE21 GLN A 33 8.691 -4.508 2.328 1.00 0.00 H new ATOM 0 HE22 GLN A 33 9.246 -5.808 1.267 1.00 0.00 H new ATOM 441 N LEU A 34 6.243 -0.180 1.859 1.00 0.00 N ATOM 442 CA LEU A 34 6.680 1.056 2.500 1.00 0.00 C ATOM 443 C LEU A 34 8.179 1.023 2.780 1.00 0.00 C ATOM 444 O LEU A 34 8.806 -0.036 2.815 1.00 0.00 O ATOM 445 CB LEU A 34 5.910 1.278 3.803 1.00 0.00 C ATOM 446 CG LEU A 34 4.500 1.851 3.660 1.00 0.00 C ATOM 447 CD1 LEU A 34 3.969 2.307 5.010 1.00 0.00 C ATOM 448 CD2 LEU A 34 4.490 3.002 2.665 1.00 0.00 C ATOM 0 H LEU A 34 6.078 -0.953 2.503 1.00 0.00 H new ATOM 0 HA LEU A 34 6.475 1.882 1.819 1.00 0.00 H new ATOM 0 HB2 LEU A 34 5.842 0.325 4.328 1.00 0.00 H new ATOM 0 HB3 LEU A 34 6.491 1.950 4.435 1.00 0.00 H new ATOM 0 HG LEU A 34 3.846 1.065 3.282 1.00 0.00 H new ATOM 0 HD11 LEU A 34 2.964 2.712 4.888 1.00 0.00 H new ATOM 0 HD12 LEU A 34 3.938 1.459 5.694 1.00 0.00 H new ATOM 0 HD13 LEU A 34 4.624 3.078 5.417 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.478 3.397 2.576 1.00 0.00 H new ATOM 0 HD22 LEU A 34 5.158 3.790 3.013 1.00 0.00 H new ATOM 0 HD23 LEU A 34 4.827 2.645 1.692 1.00 0.00 H new ATOM 460 N PRO A 35 8.768 2.210 2.988 1.00 0.00 N ATOM 461 CA PRO A 35 10.200 2.343 3.272 1.00 0.00 C ATOM 462 C PRO A 35 10.570 1.808 4.651 1.00 0.00 C ATOM 463 O PRO A 35 11.710 1.943 5.096 1.00 0.00 O ATOM 464 CB PRO A 35 10.436 3.854 3.204 1.00 0.00 C ATOM 465 CG PRO A 35 9.111 4.459 3.516 1.00 0.00 C ATOM 466 CD PRO A 35 8.082 3.512 2.961 1.00 0.00 C ATOM 0 HA PRO A 35 10.809 1.770 2.572 1.00 0.00 H new ATOM 0 HB2 PRO A 35 11.194 4.169 3.921 1.00 0.00 H new ATOM 0 HB3 PRO A 35 10.786 4.156 2.217 1.00 0.00 H new ATOM 0 HG2 PRO A 35 8.984 4.587 4.591 1.00 0.00 H new ATOM 0 HG3 PRO A 35 9.017 5.446 3.064 1.00 0.00 H new ATOM 0 HD2 PRO A 35 7.176 3.502 3.568 1.00 0.00 H new ATOM 0 HD3 PRO A 35 7.785 3.789 1.949 1.00 0.00 H new ATOM 474 N CYS A 36 9.599 1.200 5.325 1.00 0.00 N ATOM 475 CA CYS A 36 9.821 0.645 6.654 1.00 0.00 C ATOM 476 C CYS A 36 9.698 -0.876 6.635 1.00 0.00 C ATOM 477 O CYS A 36 9.633 -1.517 7.684 1.00 0.00 O ATOM 478 CB CYS A 36 8.822 1.236 7.651 1.00 0.00 C ATOM 479 SG CYS A 36 7.107 1.289 7.041 1.00 0.00 S ATOM 0 H CYS A 36 8.650 1.079 4.971 1.00 0.00 H new ATOM 0 HA CYS A 36 10.832 0.907 6.965 1.00 0.00 H new ATOM 0 HB2 CYS A 36 8.852 0.650 8.570 1.00 0.00 H new ATOM 0 HB3 CYS A 36 9.136 2.248 7.908 1.00 0.00 H new ATOM 0 HG CYS A 36 6.394 0.404 7.673 1.00 0.00 H new ATOM 484 N ASN A 37 9.666 -1.447 5.435 1.00 0.00 N ATOM 485 CA ASN A 37 9.551 -2.893 5.280 1.00 0.00 C ATOM 486 C ASN A 37 8.129 -3.360 5.577 1.00 0.00 C ATOM 487 O ASN A 37 7.914 -4.490 6.016 1.00 0.00 O ATOM 488 CB ASN A 37 10.538 -3.607 6.205 1.00 0.00 C ATOM 489 CG ASN A 37 11.773 -2.773 6.487 1.00 0.00 C ATOM 490 OD1 ASN A 37 12.033 -2.397 7.630 1.00 0.00 O ATOM 491 ND2 ASN A 37 12.540 -2.481 5.443 1.00 0.00 N ATOM 0 H ASN A 37 9.718 -0.931 4.557 1.00 0.00 H new ATOM 0 HA ASN A 37 9.788 -3.142 4.246 1.00 0.00 H new ATOM 0 HB2 ASN A 37 10.042 -3.846 7.146 1.00 0.00 H new ATOM 0 HB3 ASN A 37 10.837 -4.553 5.753 1.00 0.00 H new ATOM 0 HD21 ASN A 37 13.384 -1.923 5.571 1.00 0.00 H new ATOM 0 HD22 ASN A 37 12.285 -2.815 4.513 1.00 0.00 H new ATOM 498 N HIS A 38 7.160 -2.482 5.333 1.00 0.00 N ATOM 499 CA HIS A 38 5.758 -2.805 5.574 1.00 0.00 C ATOM 500 C HIS A 38 4.942 -2.666 4.292 1.00 0.00 C ATOM 501 O HIS A 38 4.959 -1.620 3.643 1.00 0.00 O ATOM 502 CB HIS A 38 5.183 -1.895 6.660 1.00 0.00 C ATOM 503 CG HIS A 38 5.691 -2.208 8.034 1.00 0.00 C ATOM 504 ND1 HIS A 38 6.077 -1.236 8.932 1.00 0.00 N ATOM 505 CD2 HIS A 38 5.874 -3.393 8.662 1.00 0.00 C ATOM 506 CE1 HIS A 38 6.477 -1.809 10.053 1.00 0.00 C ATOM 507 NE2 HIS A 38 6.363 -3.118 9.915 1.00 0.00 N ATOM 0 H HIS A 38 7.320 -1.543 4.969 1.00 0.00 H new ATOM 0 HA HIS A 38 5.701 -3.840 5.911 1.00 0.00 H new ATOM 0 HB2 HIS A 38 5.424 -0.859 6.420 1.00 0.00 H new ATOM 0 HB3 HIS A 38 4.096 -1.979 6.655 1.00 0.00 H new ATOM 0 HD2 HIS A 38 5.673 -4.372 8.254 1.00 0.00 H new ATOM 0 HE1 HIS A 38 6.836 -1.295 10.932 1.00 0.00 H new ATOM 0 HE2 HIS A 38 6.600 -3.812 10.624 1.00 0.00 H new ATOM 515 N LEU A 39 4.228 -3.728 3.934 1.00 0.00 N ATOM 516 CA LEU A 39 3.405 -3.725 2.729 1.00 0.00 C ATOM 517 C LEU A 39 1.952 -3.406 3.064 1.00 0.00 C ATOM 518 O LEU A 39 1.509 -3.592 4.197 1.00 0.00 O ATOM 519 CB LEU A 39 3.493 -5.080 2.025 1.00 0.00 C ATOM 520 CG LEU A 39 4.702 -5.285 1.112 1.00 0.00 C ATOM 521 CD1 LEU A 39 5.077 -6.757 1.046 1.00 0.00 C ATOM 522 CD2 LEU A 39 4.416 -4.743 -0.281 1.00 0.00 C ATOM 0 H LEU A 39 4.202 -4.601 4.460 1.00 0.00 H new ATOM 0 HA LEU A 39 3.783 -2.951 2.061 1.00 0.00 H new ATOM 0 HB2 LEU A 39 3.500 -5.862 2.785 1.00 0.00 H new ATOM 0 HB3 LEU A 39 2.588 -5.219 1.433 1.00 0.00 H new ATOM 0 HG LEU A 39 5.545 -4.734 1.529 1.00 0.00 H new ATOM 0 HD11 LEU A 39 5.939 -6.884 0.392 1.00 0.00 H new ATOM 0 HD12 LEU A 39 5.324 -7.115 2.046 1.00 0.00 H new ATOM 0 HD13 LEU A 39 4.237 -7.329 0.653 1.00 0.00 H new ATOM 0 HD21 LEU A 39 5.287 -4.897 -0.917 1.00 0.00 H new ATOM 0 HD22 LEU A 39 3.559 -5.266 -0.706 1.00 0.00 H new ATOM 0 HD23 LEU A 39 4.196 -3.677 -0.219 1.00 0.00 H new ATOM 534 N PHE A 40 1.213 -2.925 2.069 1.00 0.00 N ATOM 535 CA PHE A 40 -0.192 -2.581 2.257 1.00 0.00 C ATOM 536 C PHE A 40 -0.928 -2.550 0.920 1.00 0.00 C ATOM 537 O PHE A 40 -0.354 -2.194 -0.109 1.00 0.00 O ATOM 538 CB PHE A 40 -0.318 -1.224 2.953 1.00 0.00 C ATOM 539 CG PHE A 40 0.517 -1.108 4.196 1.00 0.00 C ATOM 540 CD1 PHE A 40 1.887 -0.922 4.111 1.00 0.00 C ATOM 541 CD2 PHE A 40 -0.068 -1.185 5.449 1.00 0.00 C ATOM 542 CE1 PHE A 40 2.658 -0.815 5.253 1.00 0.00 C ATOM 543 CE2 PHE A 40 0.697 -1.080 6.595 1.00 0.00 C ATOM 544 CZ PHE A 40 2.062 -0.893 6.497 1.00 0.00 C ATOM 0 H PHE A 40 1.564 -2.765 1.125 1.00 0.00 H new ATOM 0 HA PHE A 40 -0.647 -3.347 2.885 1.00 0.00 H new ATOM 0 HB2 PHE A 40 -0.028 -0.438 2.255 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -1.363 -1.052 3.210 1.00 0.00 H new ATOM 0 HD1 PHE A 40 2.358 -0.860 3.141 1.00 0.00 H new ATOM 0 HD2 PHE A 40 -1.135 -1.329 5.531 1.00 0.00 H new ATOM 0 HE1 PHE A 40 3.725 -0.671 5.173 1.00 0.00 H new ATOM 0 HE2 PHE A 40 0.228 -1.144 7.566 1.00 0.00 H new ATOM 0 HZ PHE A 40 2.662 -0.808 7.391 1.00 0.00 H new ATOM 554 N HIS A 41 -2.202 -2.927 0.945 1.00 0.00 N ATOM 555 CA HIS A 41 -3.018 -2.943 -0.264 1.00 0.00 C ATOM 556 C HIS A 41 -2.995 -1.582 -0.953 1.00 0.00 C ATOM 557 O HIS A 41 -3.147 -0.545 -0.305 1.00 0.00 O ATOM 558 CB HIS A 41 -4.457 -3.334 0.071 1.00 0.00 C ATOM 559 CG HIS A 41 -4.632 -4.796 0.347 1.00 0.00 C ATOM 560 ND1 HIS A 41 -5.373 -5.279 1.405 1.00 0.00 N ATOM 561 CD2 HIS A 41 -4.158 -5.883 -0.306 1.00 0.00 C ATOM 562 CE1 HIS A 41 -5.346 -6.600 1.392 1.00 0.00 C ATOM 563 NE2 HIS A 41 -4.616 -6.991 0.363 1.00 0.00 N ATOM 0 H HIS A 41 -2.692 -3.225 1.789 1.00 0.00 H new ATOM 0 HA HIS A 41 -2.598 -3.683 -0.946 1.00 0.00 H new ATOM 0 HB2 HIS A 41 -4.786 -2.766 0.942 1.00 0.00 H new ATOM 0 HB3 HIS A 41 -5.105 -3.049 -0.758 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -3.536 -5.879 -1.189 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -5.837 -7.249 2.102 1.00 0.00 H new ATOM 0 HE2 HIS A 41 -4.424 -7.959 0.107 1.00 0.00 H new ATOM 571 N ASP A 42 -2.805 -1.592 -2.267 1.00 0.00 N ATOM 572 CA ASP A 42 -2.764 -0.358 -3.044 1.00 0.00 C ATOM 573 C ASP A 42 -4.075 0.410 -2.914 1.00 0.00 C ATOM 574 O ASP A 42 -4.179 1.557 -3.349 1.00 0.00 O ATOM 575 CB ASP A 42 -2.482 -0.666 -4.515 1.00 0.00 C ATOM 576 CG ASP A 42 -2.537 0.573 -5.387 1.00 0.00 C ATOM 577 OD1 ASP A 42 -3.635 0.902 -5.883 1.00 0.00 O ATOM 578 OD2 ASP A 42 -1.482 1.216 -5.572 1.00 0.00 O ATOM 0 H ASP A 42 -2.677 -2.441 -2.817 1.00 0.00 H new ATOM 0 HA ASP A 42 -1.960 0.264 -2.651 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -1.498 -1.126 -4.605 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -3.209 -1.394 -4.877 1.00 0.00 H new ATOM 583 N SER A 43 -5.073 -0.230 -2.313 1.00 0.00 N ATOM 584 CA SER A 43 -6.379 0.392 -2.130 1.00 0.00 C ATOM 585 C SER A 43 -6.617 0.734 -0.663 1.00 0.00 C ATOM 586 O SER A 43 -7.600 1.392 -0.318 1.00 0.00 O ATOM 587 CB SER A 43 -7.485 -0.537 -2.635 1.00 0.00 C ATOM 588 OG SER A 43 -8.766 -0.037 -2.294 1.00 0.00 O ATOM 0 H SER A 43 -5.002 -1.179 -1.945 1.00 0.00 H new ATOM 0 HA SER A 43 -6.398 1.316 -2.708 1.00 0.00 H new ATOM 0 HB2 SER A 43 -7.409 -0.643 -3.717 1.00 0.00 H new ATOM 0 HB3 SER A 43 -7.353 -1.531 -2.207 1.00 0.00 H new ATOM 0 HG SER A 43 -8.682 0.599 -1.553 1.00 0.00 H new ATOM 594 N CYS A 44 -5.711 0.283 0.198 1.00 0.00 N ATOM 595 CA CYS A 44 -5.820 0.539 1.629 1.00 0.00 C ATOM 596 C CYS A 44 -4.809 1.593 2.072 1.00 0.00 C ATOM 597 O CYS A 44 -5.083 2.394 2.965 1.00 0.00 O ATOM 598 CB CYS A 44 -5.605 -0.754 2.418 1.00 0.00 C ATOM 599 SG CYS A 44 -6.916 -1.996 2.181 1.00 0.00 S ATOM 0 H CYS A 44 -4.892 -0.262 -0.071 1.00 0.00 H new ATOM 0 HA CYS A 44 -6.823 0.916 1.830 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -4.649 -1.190 2.127 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -5.535 -0.513 3.479 1.00 0.00 H new ATOM 0 HG CYS A 44 -6.379 -3.143 1.886 1.00 0.00 H new ATOM 604 N ILE A 45 -3.640 1.584 1.441 1.00 0.00 N ATOM 605 CA ILE A 45 -2.588 2.539 1.768 1.00 0.00 C ATOM 606 C ILE A 45 -2.771 3.843 0.999 1.00 0.00 C ATOM 607 O ILE A 45 -2.667 4.931 1.567 1.00 0.00 O ATOM 608 CB ILE A 45 -1.192 1.966 1.461 1.00 0.00 C ATOM 609 CG1 ILE A 45 -0.158 2.537 2.433 1.00 0.00 C ATOM 610 CG2 ILE A 45 -0.800 2.271 0.023 1.00 0.00 C ATOM 611 CD1 ILE A 45 -0.526 2.347 3.888 1.00 0.00 C ATOM 0 H ILE A 45 -3.397 0.926 0.700 1.00 0.00 H new ATOM 0 HA ILE A 45 -2.663 2.737 2.837 1.00 0.00 H new ATOM 0 HB ILE A 45 -1.223 0.884 1.587 1.00 0.00 H new ATOM 0 HG12 ILE A 45 0.805 2.063 2.246 1.00 0.00 H new ATOM 0 HG13 ILE A 45 -0.034 3.601 2.234 1.00 0.00 H new ATOM 0 HG21 ILE A 45 0.189 1.860 -0.180 1.00 0.00 H new ATOM 0 HG22 ILE A 45 -1.526 1.822 -0.655 1.00 0.00 H new ATOM 0 HG23 ILE A 45 -0.782 3.350 -0.128 1.00 0.00 H new ATOM 0 HD11 ILE A 45 0.252 2.776 4.519 1.00 0.00 H new ATOM 0 HD12 ILE A 45 -1.474 2.845 4.092 1.00 0.00 H new ATOM 0 HD13 ILE A 45 -0.622 1.283 4.103 1.00 0.00 H new ATOM 623 N VAL A 46 -3.046 3.727 -0.296 1.00 0.00 N ATOM 624 CA VAL A 46 -3.247 4.896 -1.143 1.00 0.00 C ATOM 625 C VAL A 46 -4.063 5.963 -0.422 1.00 0.00 C ATOM 626 O VAL A 46 -3.627 7.102 -0.248 1.00 0.00 O ATOM 627 CB VAL A 46 -3.958 4.522 -2.457 1.00 0.00 C ATOM 628 CG1 VAL A 46 -4.843 5.666 -2.930 1.00 0.00 C ATOM 629 CG2 VAL A 46 -2.941 4.147 -3.525 1.00 0.00 C ATOM 0 H VAL A 46 -3.135 2.834 -0.782 1.00 0.00 H new ATOM 0 HA VAL A 46 -2.259 5.293 -1.374 1.00 0.00 H new ATOM 0 HB VAL A 46 -4.593 3.656 -2.272 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -5.337 5.383 -3.860 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -5.595 5.882 -2.171 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -4.232 6.553 -3.099 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -3.461 3.886 -4.447 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -2.278 4.993 -3.709 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -2.354 3.294 -3.185 1.00 0.00 H new ATOM 639 N PRO A 47 -5.277 5.589 0.008 1.00 0.00 N ATOM 640 CA PRO A 47 -6.180 6.500 0.719 1.00 0.00 C ATOM 641 C PRO A 47 -5.679 6.837 2.119 1.00 0.00 C ATOM 642 O PRO A 47 -6.165 7.774 2.753 1.00 0.00 O ATOM 643 CB PRO A 47 -7.490 5.712 0.795 1.00 0.00 C ATOM 644 CG PRO A 47 -7.077 4.283 0.719 1.00 0.00 C ATOM 645 CD PRO A 47 -5.861 4.249 -0.164 1.00 0.00 C ATOM 0 HA PRO A 47 -6.273 7.460 0.212 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -8.024 5.921 1.722 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -8.158 5.975 -0.025 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -6.851 3.889 1.710 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -7.876 3.667 0.306 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -5.166 3.466 0.139 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -6.125 4.056 -1.204 1.00 0.00 H new ATOM 653 N TRP A 48 -4.706 6.069 2.595 1.00 0.00 N ATOM 654 CA TRP A 48 -4.139 6.288 3.921 1.00 0.00 C ATOM 655 C TRP A 48 -3.059 7.364 3.881 1.00 0.00 C ATOM 656 O TRP A 48 -3.161 8.385 4.562 1.00 0.00 O ATOM 657 CB TRP A 48 -3.558 4.985 4.471 1.00 0.00 C ATOM 658 CG TRP A 48 -2.861 5.154 5.787 1.00 0.00 C ATOM 659 CD1 TRP A 48 -1.519 5.308 5.991 1.00 0.00 C ATOM 660 CD2 TRP A 48 -3.471 5.184 7.082 1.00 0.00 C ATOM 661 NE1 TRP A 48 -1.259 5.432 7.334 1.00 0.00 N ATOM 662 CE2 TRP A 48 -2.440 5.360 8.025 1.00 0.00 C ATOM 663 CE3 TRP A 48 -4.789 5.081 7.537 1.00 0.00 C ATOM 664 CZ2 TRP A 48 -2.687 5.434 9.393 1.00 0.00 C ATOM 665 CZ3 TRP A 48 -5.032 5.154 8.895 1.00 0.00 C ATOM 666 CH2 TRP A 48 -3.986 5.330 9.810 1.00 0.00 C ATOM 0 H TRP A 48 -4.293 5.289 2.083 1.00 0.00 H new ATOM 0 HA TRP A 48 -4.939 6.627 4.579 1.00 0.00 H new ATOM 0 HB2 TRP A 48 -4.361 4.257 4.584 1.00 0.00 H new ATOM 0 HB3 TRP A 48 -2.855 4.574 3.746 1.00 0.00 H new ATOM 0 HD1 TRP A 48 -0.772 5.329 5.211 1.00 0.00 H new ATOM 0 HE1 TRP A 48 -0.336 5.557 7.750 1.00 0.00 H new ATOM 0 HE3 TRP A 48 -5.602 4.947 6.839 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 -1.882 5.569 10.100 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 -6.046 5.074 9.258 1.00 0.00 H new ATOM 0 HH2 TRP A 48 -4.209 5.385 10.865 1.00 0.00 H new ATOM 677 N LEU A 49 -2.026 7.129 3.080 1.00 0.00 N ATOM 678 CA LEU A 49 -0.927 8.080 2.951 1.00 0.00 C ATOM 679 C LEU A 49 -1.445 9.464 2.576 1.00 0.00 C ATOM 680 O LEU A 49 -0.886 10.479 2.990 1.00 0.00 O ATOM 681 CB LEU A 49 0.072 7.594 1.898 1.00 0.00 C ATOM 682 CG LEU A 49 0.472 6.121 1.982 1.00 0.00 C ATOM 683 CD1 LEU A 49 1.470 5.776 0.888 1.00 0.00 C ATOM 684 CD2 LEU A 49 1.049 5.802 3.353 1.00 0.00 C ATOM 0 H LEU A 49 -1.926 6.289 2.510 1.00 0.00 H new ATOM 0 HA LEU A 49 -0.425 8.150 3.916 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -0.352 7.779 0.911 1.00 0.00 H new ATOM 0 HB3 LEU A 49 0.975 8.200 1.976 1.00 0.00 H new ATOM 0 HG LEU A 49 -0.421 5.513 1.836 1.00 0.00 H new ATOM 0 HD11 LEU A 49 1.743 4.724 0.964 1.00 0.00 H new ATOM 0 HD12 LEU A 49 1.021 5.965 -0.087 1.00 0.00 H new ATOM 0 HD13 LEU A 49 2.362 6.392 1.002 1.00 0.00 H new ATOM 0 HD21 LEU A 49 1.328 4.749 3.394 1.00 0.00 H new ATOM 0 HD22 LEU A 49 1.931 6.418 3.529 1.00 0.00 H new ATOM 0 HD23 LEU A 49 0.302 6.010 4.119 1.00 0.00 H new ATOM 696 N GLU A 50 -2.518 9.497 1.792 1.00 0.00 N ATOM 697 CA GLU A 50 -3.112 10.758 1.363 1.00 0.00 C ATOM 698 C GLU A 50 -3.880 11.414 2.507 1.00 0.00 C ATOM 699 O GLU A 50 -4.526 12.445 2.322 1.00 0.00 O ATOM 700 CB GLU A 50 -4.046 10.528 0.173 1.00 0.00 C ATOM 701 CG GLU A 50 -3.317 10.183 -1.115 1.00 0.00 C ATOM 702 CD GLU A 50 -4.104 10.569 -2.352 1.00 0.00 C ATOM 703 OE1 GLU A 50 -4.487 11.753 -2.465 1.00 0.00 O ATOM 704 OE2 GLU A 50 -4.336 9.690 -3.207 1.00 0.00 O ATOM 0 H GLU A 50 -2.993 8.666 1.441 1.00 0.00 H new ATOM 0 HA GLU A 50 -2.306 11.426 1.059 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -4.738 9.722 0.416 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -4.644 11.425 0.013 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -2.353 10.691 -1.129 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -3.114 9.112 -1.138 1.00 0.00 H new ATOM 711 N GLN A 51 -3.803 10.809 3.687 1.00 0.00 N ATOM 712 CA GLN A 51 -4.491 11.333 4.861 1.00 0.00 C ATOM 713 C GLN A 51 -3.535 11.462 6.041 1.00 0.00 C ATOM 714 O GLN A 51 -3.640 12.393 6.841 1.00 0.00 O ATOM 715 CB GLN A 51 -5.666 10.428 5.237 1.00 0.00 C ATOM 716 CG GLN A 51 -6.946 10.747 4.482 1.00 0.00 C ATOM 717 CD GLN A 51 -8.192 10.402 5.274 1.00 0.00 C ATOM 718 OE1 GLN A 51 -8.677 11.206 6.071 1.00 0.00 O ATOM 719 NE2 GLN A 51 -8.718 9.202 5.058 1.00 0.00 N ATOM 0 H GLN A 51 -3.271 9.955 3.856 1.00 0.00 H new ATOM 0 HA GLN A 51 -4.870 12.325 4.615 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -5.390 9.391 5.046 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -5.854 10.516 6.307 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -6.961 11.808 4.232 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -6.955 10.198 3.541 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -8.283 8.568 4.388 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -9.557 8.915 5.562 1.00 0.00 H new ATOM 728 N HIS A 52 -2.601 10.521 6.145 1.00 0.00 N ATOM 729 CA HIS A 52 -1.625 10.529 7.229 1.00 0.00 C ATOM 730 C HIS A 52 -0.205 10.630 6.680 1.00 0.00 C ATOM 731 O HIS A 52 0.734 10.938 7.414 1.00 0.00 O ATOM 732 CB HIS A 52 -1.766 9.267 8.081 1.00 0.00 C ATOM 733 CG HIS A 52 -3.188 8.905 8.383 1.00 0.00 C ATOM 734 ND1 HIS A 52 -3.759 9.074 9.627 1.00 0.00 N ATOM 735 CD2 HIS A 52 -4.155 8.382 7.595 1.00 0.00 C ATOM 736 CE1 HIS A 52 -5.016 8.669 9.591 1.00 0.00 C ATOM 737 NE2 HIS A 52 -5.281 8.244 8.368 1.00 0.00 N ATOM 0 H HIS A 52 -2.500 9.744 5.492 1.00 0.00 H new ATOM 0 HA HIS A 52 -1.818 11.402 7.852 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -1.289 8.434 7.564 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -1.229 9.409 9.019 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -4.059 8.121 6.551 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -5.709 8.683 10.419 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -6.177 7.874 8.050 1.00 0.00 H new ATOM 745 N ASP A 53 -0.056 10.368 5.386 1.00 0.00 N ATOM 746 CA ASP A 53 1.249 10.429 4.739 1.00 0.00 C ATOM 747 C ASP A 53 2.287 9.641 5.532 1.00 0.00 C ATOM 748 O ASP A 53 3.469 9.983 5.538 1.00 0.00 O ATOM 749 CB ASP A 53 1.700 11.883 4.590 1.00 0.00 C ATOM 750 CG ASP A 53 2.094 12.506 5.915 1.00 0.00 C ATOM 751 OD1 ASP A 53 3.257 12.324 6.332 1.00 0.00 O ATOM 752 OD2 ASP A 53 1.241 13.175 6.534 1.00 0.00 O ATOM 0 H ASP A 53 -0.823 10.111 4.765 1.00 0.00 H new ATOM 0 HA ASP A 53 1.157 9.981 3.750 1.00 0.00 H new ATOM 0 HB2 ASP A 53 2.546 11.929 3.904 1.00 0.00 H new ATOM 0 HB3 ASP A 53 0.895 12.466 4.143 1.00 0.00 H new ATOM 757 N SER A 54 1.836 8.585 6.201 1.00 0.00 N ATOM 758 CA SER A 54 2.724 7.750 7.002 1.00 0.00 C ATOM 759 C SER A 54 2.239 6.304 7.022 1.00 0.00 C ATOM 760 O SER A 54 1.213 5.972 6.427 1.00 0.00 O ATOM 761 CB SER A 54 2.815 8.290 8.430 1.00 0.00 C ATOM 762 OG SER A 54 2.932 9.702 8.435 1.00 0.00 O ATOM 0 H SER A 54 0.861 8.287 6.204 1.00 0.00 H new ATOM 0 HA SER A 54 3.715 7.776 6.548 1.00 0.00 H new ATOM 0 HB2 SER A 54 1.929 7.993 8.991 1.00 0.00 H new ATOM 0 HB3 SER A 54 3.675 7.849 8.935 1.00 0.00 H new ATOM 0 HG SER A 54 2.075 10.102 8.179 1.00 0.00 H new ATOM 768 N CYS A 55 2.984 5.447 7.711 1.00 0.00 N ATOM 769 CA CYS A 55 2.632 4.035 7.811 1.00 0.00 C ATOM 770 C CYS A 55 1.530 3.821 8.844 1.00 0.00 C ATOM 771 O CYS A 55 1.622 4.266 9.988 1.00 0.00 O ATOM 772 CB CYS A 55 3.863 3.206 8.183 1.00 0.00 C ATOM 773 SG CYS A 55 3.538 1.421 8.337 1.00 0.00 S ATOM 0 H CYS A 55 3.836 5.705 8.209 1.00 0.00 H new ATOM 0 HA CYS A 55 2.263 3.709 6.839 1.00 0.00 H new ATOM 0 HB2 CYS A 55 4.634 3.360 7.428 1.00 0.00 H new ATOM 0 HB3 CYS A 55 4.264 3.574 9.127 1.00 0.00 H new ATOM 0 HG CYS A 55 2.879 1.008 7.295 1.00 0.00 H new ATOM 778 N PRO A 56 0.462 3.122 8.433 1.00 0.00 N ATOM 779 CA PRO A 56 -0.679 2.831 9.307 1.00 0.00 C ATOM 780 C PRO A 56 -0.327 1.834 10.406 1.00 0.00 C ATOM 781 O PRO A 56 -1.185 1.435 11.194 1.00 0.00 O ATOM 782 CB PRO A 56 -1.714 2.232 8.352 1.00 0.00 C ATOM 783 CG PRO A 56 -0.912 1.663 7.233 1.00 0.00 C ATOM 784 CD PRO A 56 0.285 2.561 7.083 1.00 0.00 C ATOM 0 HA PRO A 56 -1.028 3.720 9.832 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -2.308 1.462 8.844 1.00 0.00 H new ATOM 0 HB3 PRO A 56 -2.409 2.992 7.995 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -0.607 0.640 7.452 1.00 0.00 H new ATOM 0 HG3 PRO A 56 -1.494 1.632 6.312 1.00 0.00 H new ATOM 0 HD2 PRO A 56 1.166 2.006 6.760 1.00 0.00 H new ATOM 0 HD3 PRO A 56 0.111 3.342 6.343 1.00 0.00 H new ATOM 792 N VAL A 57 0.940 1.436 10.454 1.00 0.00 N ATOM 793 CA VAL A 57 1.405 0.486 11.458 1.00 0.00 C ATOM 794 C VAL A 57 2.438 1.124 12.380 1.00 0.00 C ATOM 795 O VAL A 57 2.179 1.341 13.564 1.00 0.00 O ATOM 796 CB VAL A 57 2.020 -0.766 10.804 1.00 0.00 C ATOM 797 CG1 VAL A 57 2.609 -1.686 11.863 1.00 0.00 C ATOM 798 CG2 VAL A 57 0.979 -1.496 9.970 1.00 0.00 C ATOM 0 H VAL A 57 1.663 1.756 9.810 1.00 0.00 H new ATOM 0 HA VAL A 57 0.534 0.190 12.042 1.00 0.00 H new ATOM 0 HB VAL A 57 2.826 -0.451 10.142 1.00 0.00 H new ATOM 0 HG11 VAL A 57 3.039 -2.565 11.383 1.00 0.00 H new ATOM 0 HG12 VAL A 57 3.387 -1.156 12.413 1.00 0.00 H new ATOM 0 HG13 VAL A 57 1.824 -1.997 12.552 1.00 0.00 H new ATOM 0 HG21 VAL A 57 1.430 -2.378 9.515 1.00 0.00 H new ATOM 0 HG22 VAL A 57 0.150 -1.801 10.608 1.00 0.00 H new ATOM 0 HG23 VAL A 57 0.610 -0.833 9.188 1.00 0.00 H new ATOM 808 N CYS A 58 3.610 1.422 11.830 1.00 0.00 N ATOM 809 CA CYS A 58 4.684 2.036 12.602 1.00 0.00 C ATOM 810 C CYS A 58 4.656 3.555 12.462 1.00 0.00 C ATOM 811 O CYS A 58 5.257 4.274 13.261 1.00 0.00 O ATOM 812 CB CYS A 58 6.041 1.495 12.147 1.00 0.00 C ATOM 813 SG CYS A 58 6.541 2.047 10.484 1.00 0.00 S ATOM 0 H CYS A 58 3.841 1.248 10.852 1.00 0.00 H new ATOM 0 HA CYS A 58 4.533 1.783 13.652 1.00 0.00 H new ATOM 0 HB2 CYS A 58 6.802 1.802 12.864 1.00 0.00 H new ATOM 0 HB3 CYS A 58 6.010 0.406 12.163 1.00 0.00 H new ATOM 0 HG CYS A 58 5.580 1.810 9.641 1.00 0.00 H new ATOM 818 N ARG A 59 3.954 4.036 11.441 1.00 0.00 N ATOM 819 CA ARG A 59 3.848 5.469 11.195 1.00 0.00 C ATOM 820 C ARG A 59 5.224 6.083 10.955 1.00 0.00 C ATOM 821 O ARG A 59 5.543 7.147 11.487 1.00 0.00 O ATOM 822 CB ARG A 59 3.168 6.162 12.377 1.00 0.00 C ATOM 823 CG ARG A 59 1.688 5.841 12.502 1.00 0.00 C ATOM 824 CD ARG A 59 1.465 4.493 13.171 1.00 0.00 C ATOM 825 NE ARG A 59 1.478 4.596 14.628 1.00 0.00 N ATOM 826 CZ ARG A 59 0.378 4.686 15.368 1.00 0.00 C ATOM 827 NH1 ARG A 59 -0.815 4.685 14.790 1.00 0.00 N ATOM 828 NH2 ARG A 59 0.471 4.777 16.688 1.00 0.00 N ATOM 0 H ARG A 59 3.450 3.454 10.771 1.00 0.00 H new ATOM 0 HA ARG A 59 3.243 5.615 10.300 1.00 0.00 H new ATOM 0 HB2 ARG A 59 3.673 5.871 13.298 1.00 0.00 H new ATOM 0 HB3 ARG A 59 3.290 7.240 12.274 1.00 0.00 H new ATOM 0 HG2 ARG A 59 1.193 6.622 13.080 1.00 0.00 H new ATOM 0 HG3 ARG A 59 1.230 5.838 11.513 1.00 0.00 H new ATOM 0 HD2 ARG A 59 0.510 4.080 12.845 1.00 0.00 H new ATOM 0 HD3 ARG A 59 2.239 3.796 12.850 1.00 0.00 H new ATOM 0 HE ARG A 59 2.381 4.599 15.103 1.00 0.00 H new ATOM 0 HH11 ARG A 59 -0.890 4.615 13.775 1.00 0.00 H new ATOM 0 HH12 ARG A 59 -1.658 4.754 15.360 1.00 0.00 H new ATOM 0 HH21 ARG A 59 1.387 4.778 17.136 1.00 0.00 H new ATOM 0 HH22 ARG A 59 -0.374 4.846 17.255 1.00 0.00 H new ATOM 842 N LYS A 60 6.037 5.405 10.152 1.00 0.00 N ATOM 843 CA LYS A 60 7.379 5.882 9.840 1.00 0.00 C ATOM 844 C LYS A 60 7.326 7.063 8.876 1.00 0.00 C ATOM 845 O LYS A 60 6.702 6.984 7.817 1.00 0.00 O ATOM 846 CB LYS A 60 8.217 4.753 9.236 1.00 0.00 C ATOM 847 CG LYS A 60 8.898 3.878 10.274 1.00 0.00 C ATOM 848 CD LYS A 60 10.299 4.376 10.589 1.00 0.00 C ATOM 849 CE LYS A 60 10.294 5.350 11.758 1.00 0.00 C ATOM 850 NZ LYS A 60 11.668 5.810 12.101 1.00 0.00 N ATOM 0 H LYS A 60 5.789 4.522 9.705 1.00 0.00 H new ATOM 0 HA LYS A 60 7.844 6.214 10.768 1.00 0.00 H new ATOM 0 HB2 LYS A 60 7.576 4.130 8.612 1.00 0.00 H new ATOM 0 HB3 LYS A 60 8.975 5.184 8.583 1.00 0.00 H new ATOM 0 HG2 LYS A 60 8.302 3.863 11.187 1.00 0.00 H new ATOM 0 HG3 LYS A 60 8.949 2.852 9.910 1.00 0.00 H new ATOM 0 HD2 LYS A 60 10.944 3.529 10.823 1.00 0.00 H new ATOM 0 HD3 LYS A 60 10.720 4.864 9.709 1.00 0.00 H new ATOM 0 HE2 LYS A 60 9.674 6.211 11.511 1.00 0.00 H new ATOM 0 HE3 LYS A 60 9.843 4.872 12.628 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 11.623 6.472 12.902 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 12.253 4.991 12.362 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 12.089 6.289 11.279 1.00 0.00 H new ATOM 864 N SER A 61 7.986 8.155 9.247 1.00 0.00 N ATOM 865 CA SER A 61 8.012 9.352 8.416 1.00 0.00 C ATOM 866 C SER A 61 8.499 9.026 7.008 1.00 0.00 C ATOM 867 O SER A 61 9.677 8.734 6.798 1.00 0.00 O ATOM 868 CB SER A 61 8.913 10.417 9.045 1.00 0.00 C ATOM 869 OG SER A 61 8.492 11.720 8.683 1.00 0.00 O ATOM 0 H SER A 61 8.510 8.235 10.118 1.00 0.00 H new ATOM 0 HA SER A 61 6.995 9.739 8.350 1.00 0.00 H new ATOM 0 HB2 SER A 61 8.899 10.315 10.130 1.00 0.00 H new ATOM 0 HB3 SER A 61 9.943 10.262 8.724 1.00 0.00 H new ATOM 0 HG SER A 61 9.083 12.382 9.099 1.00 0.00 H new ATOM 875 N LEU A 62 7.584 9.076 6.046 1.00 0.00 N ATOM 876 CA LEU A 62 7.919 8.785 4.656 1.00 0.00 C ATOM 877 C LEU A 62 8.499 10.016 3.967 1.00 0.00 C ATOM 878 O LEU A 62 8.212 10.281 2.799 1.00 0.00 O ATOM 879 CB LEU A 62 6.679 8.302 3.902 1.00 0.00 C ATOM 880 CG LEU A 62 5.849 7.222 4.598 1.00 0.00 C ATOM 881 CD1 LEU A 62 4.542 6.993 3.856 1.00 0.00 C ATOM 882 CD2 LEU A 62 6.640 5.926 4.702 1.00 0.00 C ATOM 0 H LEU A 62 6.605 9.315 6.203 1.00 0.00 H new ATOM 0 HA LEU A 62 8.672 7.997 4.647 1.00 0.00 H new ATOM 0 HB2 LEU A 62 6.036 9.161 3.713 1.00 0.00 H new ATOM 0 HB3 LEU A 62 6.994 7.920 2.931 1.00 0.00 H new ATOM 0 HG LEU A 62 5.615 7.563 5.606 1.00 0.00 H new ATOM 0 HD11 LEU A 62 3.965 6.221 4.365 1.00 0.00 H new ATOM 0 HD12 LEU A 62 3.969 7.920 3.834 1.00 0.00 H new ATOM 0 HD13 LEU A 62 4.754 6.673 2.836 1.00 0.00 H new ATOM 0 HD21 LEU A 62 6.034 5.169 5.200 1.00 0.00 H new ATOM 0 HD22 LEU A 62 6.904 5.580 3.703 1.00 0.00 H new ATOM 0 HD23 LEU A 62 7.549 6.100 5.278 1.00 0.00 H new