USER MOD reduce.3.24.130724 H: found=0, std=0, add=371, rem=0, adj=14 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 168:sc= -0.11 USER MOD Set 1.2: A 38 HIS : no HE2:sc= 0.31 K(o=-1.7,f=-4.9) USER MOD Set 1.3: A 55 CYS SG : rot 34:sc= 0.564 USER MOD Set 1.4: A 58 CYS SG : rot -52:sc= -2.51! USER MOD Set 2.1: A 18 CYS SG : rot -171:sc= -2.57! USER MOD Set 2.2: A 21 CYS SG : rot -45:sc= 0.969 USER MOD Set 2.3: A 41 HIS : no HD1:sc= -4.59! C(o=-7.4!,f=-16!) USER MOD Set 2.4: A 44 CYS SG : rot 130:sc= -1.2 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= -1.09 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= -0.0321 K(o=-0.032,f=-0.56) USER MOD Single : A 37 ASN : amide:sc= -3.17! C(o=-3.2!,f=-5.1!) USER MOD Single : A 43 SER OG : rot -20:sc= 0.504! USER MOD Single : A 51 GLN : amide:sc= -0.0789 K(o=-0.079,f=-1.1) USER MOD Single : A 52 HIS : no HD1:sc= -0.288 X(o=-0.29,f=-0.15) USER MOD Single : A 54 SER OG : rot -26:sc= 0.433 USER MOD Single : A 60 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.0452) USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 143 N GLY A 13 2.872 -15.385 0.662 1.00 0.00 N ATOM 144 CA GLY A 13 1.679 -15.265 1.479 1.00 0.00 C ATOM 145 C GLY A 13 1.913 -15.697 2.913 1.00 0.00 C ATOM 146 O GLY A 13 1.086 -16.393 3.502 1.00 0.00 O ATOM 0 HA2 GLY A 13 1.336 -14.231 1.466 1.00 0.00 H new ATOM 0 HA3 GLY A 13 0.883 -15.871 1.046 1.00 0.00 H new ATOM 150 N SER A 14 3.045 -15.286 3.476 1.00 0.00 N ATOM 151 CA SER A 14 3.388 -15.639 4.849 1.00 0.00 C ATOM 152 C SER A 14 3.109 -14.476 5.796 1.00 0.00 C ATOM 153 O SER A 14 3.849 -13.494 5.825 1.00 0.00 O ATOM 154 CB SER A 14 4.861 -16.044 4.940 1.00 0.00 C ATOM 155 OG SER A 14 5.090 -16.884 6.058 1.00 0.00 O ATOM 0 H SER A 14 3.740 -14.708 3.003 1.00 0.00 H new ATOM 0 HA SER A 14 2.767 -16.483 5.147 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.157 -16.560 4.027 1.00 0.00 H new ATOM 0 HB3 SER A 14 5.483 -15.152 5.018 1.00 0.00 H new ATOM 0 HG SER A 14 6.038 -17.130 6.093 1.00 0.00 H new ATOM 161 N GLY A 15 2.034 -14.596 6.569 1.00 0.00 N ATOM 162 CA GLY A 15 1.674 -13.548 7.507 1.00 0.00 C ATOM 163 C GLY A 15 2.005 -12.164 6.984 1.00 0.00 C ATOM 164 O GLY A 15 2.573 -11.340 7.703 1.00 0.00 O ATOM 0 H GLY A 15 1.406 -15.400 6.563 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.607 -13.607 7.721 1.00 0.00 H new ATOM 0 HA3 GLY A 15 2.197 -13.712 8.449 1.00 0.00 H new ATOM 168 N LEU A 16 1.651 -11.906 5.730 1.00 0.00 N ATOM 169 CA LEU A 16 1.915 -10.612 5.111 1.00 0.00 C ATOM 170 C LEU A 16 0.615 -9.860 4.846 1.00 0.00 C ATOM 171 O LEU A 16 0.631 -8.708 4.413 1.00 0.00 O ATOM 172 CB LEU A 16 2.685 -10.799 3.802 1.00 0.00 C ATOM 173 CG LEU A 16 2.295 -12.015 2.961 1.00 0.00 C ATOM 174 CD1 LEU A 16 0.794 -12.037 2.719 1.00 0.00 C ATOM 175 CD2 LEU A 16 3.050 -12.014 1.640 1.00 0.00 C ATOM 0 H LEU A 16 1.180 -12.576 5.122 1.00 0.00 H new ATOM 0 HA LEU A 16 2.520 -10.023 5.801 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.551 -9.904 3.194 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.747 -10.870 4.036 1.00 0.00 H new ATOM 0 HG LEU A 16 2.567 -12.916 3.511 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.535 -12.909 2.119 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.272 -12.086 3.675 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.497 -11.131 2.190 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.760 -12.886 1.055 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.810 -11.108 1.084 1.00 0.00 H new ATOM 0 HD23 LEU A 16 4.122 -12.047 1.834 1.00 0.00 H new ATOM 187 N GLU A 17 -0.509 -10.519 5.111 1.00 0.00 N ATOM 188 CA GLU A 17 -1.818 -9.910 4.903 1.00 0.00 C ATOM 189 C GLU A 17 -1.790 -8.426 5.255 1.00 0.00 C ATOM 190 O GLU A 17 -1.159 -8.019 6.231 1.00 0.00 O ATOM 191 CB GLU A 17 -2.877 -10.626 5.744 1.00 0.00 C ATOM 192 CG GLU A 17 -2.576 -10.622 7.233 1.00 0.00 C ATOM 193 CD GLU A 17 -3.623 -11.364 8.042 1.00 0.00 C ATOM 194 OE1 GLU A 17 -4.823 -11.226 7.726 1.00 0.00 O ATOM 195 OE2 GLU A 17 -3.242 -12.082 8.990 1.00 0.00 O ATOM 0 H GLU A 17 -0.540 -11.473 5.470 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.074 -10.010 3.848 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.844 -10.152 5.576 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -2.964 -11.657 5.402 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -1.600 -11.077 7.404 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.513 -9.592 7.584 1.00 0.00 H new ATOM 202 N CYS A 18 -2.478 -7.621 4.452 1.00 0.00 N ATOM 203 CA CYS A 18 -2.533 -6.181 4.677 1.00 0.00 C ATOM 204 C CYS A 18 -3.032 -5.869 6.084 1.00 0.00 C ATOM 205 O CYS A 18 -4.080 -6.348 6.519 1.00 0.00 O ATOM 206 CB CYS A 18 -3.443 -5.517 3.642 1.00 0.00 C ATOM 207 SG CYS A 18 -4.085 -3.890 4.151 1.00 0.00 S ATOM 0 H CYS A 18 -3.005 -7.941 3.640 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.524 -5.783 4.572 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.891 -5.402 2.709 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.284 -6.179 3.435 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.989 -3.496 3.304 1.00 0.00 H new ATOM 212 N PRO A 19 -2.265 -5.045 6.815 1.00 0.00 N ATOM 213 CA PRO A 19 -2.610 -4.649 8.184 1.00 0.00 C ATOM 214 C PRO A 19 -3.820 -3.724 8.232 1.00 0.00 C ATOM 215 O PRO A 19 -4.587 -3.737 9.195 1.00 0.00 O ATOM 216 CB PRO A 19 -1.356 -3.916 8.666 1.00 0.00 C ATOM 217 CG PRO A 19 -0.707 -3.415 7.422 1.00 0.00 C ATOM 218 CD PRO A 19 -1.004 -4.438 6.360 1.00 0.00 C ATOM 0 HA PRO A 19 -2.884 -5.505 8.800 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -1.611 -3.096 9.337 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -0.694 -4.585 9.216 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -1.100 -2.437 7.143 1.00 0.00 H new ATOM 0 HG3 PRO A 19 0.368 -3.298 7.562 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -1.111 -3.978 5.378 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -0.207 -5.178 6.281 1.00 0.00 H new ATOM 226 N VAL A 20 -3.987 -2.920 7.186 1.00 0.00 N ATOM 227 CA VAL A 20 -5.106 -1.989 7.109 1.00 0.00 C ATOM 228 C VAL A 20 -6.433 -2.704 7.336 1.00 0.00 C ATOM 229 O VAL A 20 -7.257 -2.268 8.141 1.00 0.00 O ATOM 230 CB VAL A 20 -5.147 -1.272 5.746 1.00 0.00 C ATOM 231 CG1 VAL A 20 -6.079 -0.071 5.802 1.00 0.00 C ATOM 232 CG2 VAL A 20 -3.748 -0.853 5.323 1.00 0.00 C ATOM 0 H VAL A 20 -3.361 -2.895 6.381 1.00 0.00 H new ATOM 0 HA VAL A 20 -4.957 -1.249 7.896 1.00 0.00 H new ATOM 0 HB VAL A 20 -5.534 -1.967 5.001 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -6.095 0.423 4.830 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -7.085 -0.403 6.057 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -5.725 0.629 6.559 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -3.796 -0.348 4.358 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -3.331 -0.175 6.067 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -3.113 -1.735 5.240 1.00 0.00 H new ATOM 242 N CYS A 21 -6.635 -3.806 6.620 1.00 0.00 N ATOM 243 CA CYS A 21 -7.862 -4.583 6.742 1.00 0.00 C ATOM 244 C CYS A 21 -7.596 -5.913 7.442 1.00 0.00 C ATOM 245 O CYS A 21 -8.516 -6.554 7.951 1.00 0.00 O ATOM 246 CB CYS A 21 -8.471 -4.834 5.361 1.00 0.00 C ATOM 247 SG CYS A 21 -7.279 -5.431 4.120 1.00 0.00 S ATOM 0 H CYS A 21 -5.964 -4.180 5.949 1.00 0.00 H new ATOM 0 HA CYS A 21 -8.567 -4.010 7.344 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -9.275 -5.564 5.457 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -8.922 -3.909 5.001 1.00 0.00 H new ATOM 0 HG CYS A 21 -6.190 -4.724 4.189 1.00 0.00 H new ATOM 252 N LYS A 22 -6.332 -6.321 7.464 1.00 0.00 N ATOM 253 CA LYS A 22 -5.943 -7.573 8.102 1.00 0.00 C ATOM 254 C LYS A 22 -6.593 -8.764 7.405 1.00 0.00 C ATOM 255 O LYS A 22 -7.034 -9.710 8.057 1.00 0.00 O ATOM 256 CB LYS A 22 -6.334 -7.558 9.582 1.00 0.00 C ATOM 257 CG LYS A 22 -5.840 -6.332 10.329 1.00 0.00 C ATOM 258 CD LYS A 22 -4.471 -6.567 10.945 1.00 0.00 C ATOM 259 CE LYS A 22 -3.935 -5.309 11.611 1.00 0.00 C ATOM 260 NZ LYS A 22 -2.993 -5.627 12.719 1.00 0.00 N ATOM 0 H LYS A 22 -5.559 -5.803 7.047 1.00 0.00 H new ATOM 0 HA LYS A 22 -4.861 -7.673 8.020 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -7.420 -7.609 9.663 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.936 -8.451 10.063 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -5.792 -5.484 9.646 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -6.552 -6.071 11.112 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -4.535 -7.370 11.680 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -3.775 -6.896 10.173 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -3.428 -4.693 10.869 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.767 -4.721 11.999 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -2.650 -4.744 13.147 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -3.484 -6.194 13.440 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -2.186 -6.166 12.345 1.00 0.00 H new ATOM 274 N GLU A 23 -6.649 -8.710 6.078 1.00 0.00 N ATOM 275 CA GLU A 23 -7.245 -9.785 5.295 1.00 0.00 C ATOM 276 C GLU A 23 -6.167 -10.656 4.657 1.00 0.00 C ATOM 277 O GLU A 23 -5.785 -11.690 5.205 1.00 0.00 O ATOM 278 CB GLU A 23 -8.159 -9.210 4.210 1.00 0.00 C ATOM 279 CG GLU A 23 -9.398 -8.524 4.759 1.00 0.00 C ATOM 280 CD GLU A 23 -10.571 -9.474 4.913 1.00 0.00 C ATOM 281 OE1 GLU A 23 -10.331 -10.680 5.132 1.00 0.00 O ATOM 282 OE2 GLU A 23 -11.726 -9.012 4.815 1.00 0.00 O ATOM 0 H GLU A 23 -6.289 -7.933 5.523 1.00 0.00 H new ATOM 0 HA GLU A 23 -7.837 -10.405 5.969 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -7.594 -8.496 3.611 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -8.465 -10.014 3.541 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -9.165 -8.081 5.727 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -9.681 -7.708 4.095 1.00 0.00 H new ATOM 289 N ASP A 24 -5.681 -10.231 3.496 1.00 0.00 N ATOM 290 CA ASP A 24 -4.646 -10.971 2.784 1.00 0.00 C ATOM 291 C ASP A 24 -4.323 -10.305 1.450 1.00 0.00 C ATOM 292 O ASP A 24 -5.014 -9.380 1.022 1.00 0.00 O ATOM 293 CB ASP A 24 -5.090 -12.416 2.552 1.00 0.00 C ATOM 294 CG ASP A 24 -6.551 -12.517 2.160 1.00 0.00 C ATOM 295 OD1 ASP A 24 -7.414 -12.426 3.058 1.00 0.00 O ATOM 296 OD2 ASP A 24 -6.832 -12.687 0.955 1.00 0.00 O ATOM 0 H ASP A 24 -5.987 -9.378 3.028 1.00 0.00 H new ATOM 0 HA ASP A 24 -3.746 -10.970 3.398 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -4.475 -12.861 1.769 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -4.919 -12.996 3.459 1.00 0.00 H new ATOM 301 N TYR A 25 -3.268 -10.780 0.797 1.00 0.00 N ATOM 302 CA TYR A 25 -2.851 -10.229 -0.486 1.00 0.00 C ATOM 303 C TYR A 25 -3.303 -11.123 -1.637 1.00 0.00 C ATOM 304 O TYR A 25 -4.020 -12.102 -1.431 1.00 0.00 O ATOM 305 CB TYR A 25 -1.331 -10.061 -0.523 1.00 0.00 C ATOM 306 CG TYR A 25 -0.826 -8.924 0.338 1.00 0.00 C ATOM 307 CD1 TYR A 25 -1.478 -7.697 0.354 1.00 0.00 C ATOM 308 CD2 TYR A 25 0.302 -9.077 1.133 1.00 0.00 C ATOM 309 CE1 TYR A 25 -1.020 -6.656 1.138 1.00 0.00 C ATOM 310 CE2 TYR A 25 0.766 -8.042 1.922 1.00 0.00 C ATOM 311 CZ TYR A 25 0.102 -6.833 1.921 1.00 0.00 C ATOM 312 OH TYR A 25 0.561 -5.799 2.704 1.00 0.00 O ATOM 0 H TYR A 25 -2.686 -11.546 1.136 1.00 0.00 H new ATOM 0 HA TYR A 25 -3.321 -9.253 -0.603 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -0.863 -10.989 -0.195 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -1.017 -9.892 -1.553 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -2.357 -7.555 -0.257 1.00 0.00 H new ATOM 0 HD2 TYR A 25 0.826 -10.021 1.135 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -1.538 -5.708 1.138 1.00 0.00 H new ATOM 0 HE2 TYR A 25 1.644 -8.179 2.536 1.00 0.00 H new ATOM 0 HH TYR A 25 1.198 -6.146 3.363 1.00 0.00 H new ATOM 322 N ALA A 26 -2.877 -10.780 -2.848 1.00 0.00 N ATOM 323 CA ALA A 26 -3.234 -11.552 -4.031 1.00 0.00 C ATOM 324 C ALA A 26 -2.423 -11.106 -5.243 1.00 0.00 C ATOM 325 O ALA A 26 -2.315 -9.913 -5.526 1.00 0.00 O ATOM 326 CB ALA A 26 -4.723 -11.424 -4.314 1.00 0.00 C ATOM 0 H ALA A 26 -2.284 -9.972 -3.035 1.00 0.00 H new ATOM 0 HA ALA A 26 -3.001 -12.599 -3.836 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -4.976 -12.006 -5.200 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -5.289 -11.798 -3.461 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -4.972 -10.377 -4.484 1.00 0.00 H new ATOM 332 N LEU A 27 -1.853 -12.072 -5.955 1.00 0.00 N ATOM 333 CA LEU A 27 -1.050 -11.779 -7.137 1.00 0.00 C ATOM 334 C LEU A 27 -1.643 -10.614 -7.923 1.00 0.00 C ATOM 335 O LEU A 27 -0.944 -9.660 -8.261 1.00 0.00 O ATOM 336 CB LEU A 27 -0.954 -13.017 -8.032 1.00 0.00 C ATOM 337 CG LEU A 27 -0.569 -14.321 -7.334 1.00 0.00 C ATOM 338 CD1 LEU A 27 -1.807 -15.026 -6.800 1.00 0.00 C ATOM 339 CD2 LEU A 27 0.196 -15.230 -8.285 1.00 0.00 C ATOM 0 H LEU A 27 -1.932 -13.065 -5.734 1.00 0.00 H new ATOM 0 HA LEU A 27 -0.050 -11.498 -6.806 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -1.916 -13.161 -8.523 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -0.223 -12.818 -8.816 1.00 0.00 H new ATOM 0 HG LEU A 27 0.080 -14.082 -6.492 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -1.514 -15.952 -6.306 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -2.314 -14.379 -6.085 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -2.481 -15.253 -7.626 1.00 0.00 H new ATOM 0 HD21 LEU A 27 0.462 -16.154 -7.771 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -0.428 -15.462 -9.148 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.103 -14.726 -8.619 1.00 0.00 H new ATOM 351 N GLY A 28 -2.939 -10.699 -8.210 1.00 0.00 N ATOM 352 CA GLY A 28 -3.605 -9.644 -8.951 1.00 0.00 C ATOM 353 C GLY A 28 -3.800 -8.388 -8.125 1.00 0.00 C ATOM 354 O GLY A 28 -3.866 -7.286 -8.667 1.00 0.00 O ATOM 0 H GLY A 28 -3.539 -11.479 -7.943 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -3.021 -9.404 -9.839 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -4.575 -10.003 -9.295 1.00 0.00 H new ATOM 358 N GLU A 29 -3.895 -8.556 -6.810 1.00 0.00 N ATOM 359 CA GLU A 29 -4.087 -7.426 -5.908 1.00 0.00 C ATOM 360 C GLU A 29 -2.850 -6.532 -5.885 1.00 0.00 C ATOM 361 O GLU A 29 -1.767 -6.963 -5.490 1.00 0.00 O ATOM 362 CB GLU A 29 -4.399 -7.921 -4.494 1.00 0.00 C ATOM 363 CG GLU A 29 -5.864 -8.257 -4.277 1.00 0.00 C ATOM 364 CD GLU A 29 -6.117 -8.927 -2.940 1.00 0.00 C ATOM 365 OE1 GLU A 29 -5.501 -8.503 -1.939 1.00 0.00 O ATOM 366 OE2 GLU A 29 -6.929 -9.875 -2.894 1.00 0.00 O ATOM 0 H GLU A 29 -3.842 -9.463 -6.346 1.00 0.00 H new ATOM 0 HA GLU A 29 -4.930 -6.840 -6.274 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -3.797 -8.806 -4.287 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -4.100 -7.157 -3.776 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -6.455 -7.344 -4.339 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -6.205 -8.913 -5.078 1.00 0.00 H new ATOM 373 N SER A 30 -3.021 -5.285 -6.313 1.00 0.00 N ATOM 374 CA SER A 30 -1.919 -4.331 -6.346 1.00 0.00 C ATOM 375 C SER A 30 -1.472 -3.969 -4.933 1.00 0.00 C ATOM 376 O SER A 30 -2.128 -3.189 -4.243 1.00 0.00 O ATOM 377 CB SER A 30 -2.332 -3.068 -7.103 1.00 0.00 C ATOM 378 OG SER A 30 -1.209 -2.250 -7.383 1.00 0.00 O ATOM 0 H SER A 30 -3.912 -4.912 -6.641 1.00 0.00 H new ATOM 0 HA SER A 30 -1.082 -4.798 -6.864 1.00 0.00 H new ATOM 0 HB2 SER A 30 -2.826 -3.344 -8.035 1.00 0.00 H new ATOM 0 HB3 SER A 30 -3.056 -2.507 -6.512 1.00 0.00 H new ATOM 0 HG SER A 30 -1.500 -1.450 -7.869 1.00 0.00 H new ATOM 384 N VAL A 31 -0.349 -4.540 -4.509 1.00 0.00 N ATOM 385 CA VAL A 31 0.188 -4.277 -3.180 1.00 0.00 C ATOM 386 C VAL A 31 1.282 -3.217 -3.228 1.00 0.00 C ATOM 387 O VAL A 31 1.981 -3.077 -4.232 1.00 0.00 O ATOM 388 CB VAL A 31 0.758 -5.558 -2.541 1.00 0.00 C ATOM 389 CG1 VAL A 31 -0.311 -6.269 -1.725 1.00 0.00 C ATOM 390 CG2 VAL A 31 1.325 -6.479 -3.611 1.00 0.00 C ATOM 0 H VAL A 31 0.207 -5.188 -5.067 1.00 0.00 H new ATOM 0 HA VAL A 31 -0.640 -3.913 -2.571 1.00 0.00 H new ATOM 0 HB VAL A 31 1.568 -5.279 -1.868 1.00 0.00 H new ATOM 0 HG11 VAL A 31 0.110 -7.171 -1.281 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -0.665 -5.607 -0.935 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -1.145 -6.538 -2.374 1.00 0.00 H new ATOM 0 HG21 VAL A 31 1.723 -7.379 -3.143 1.00 0.00 H new ATOM 0 HG22 VAL A 31 0.535 -6.753 -4.311 1.00 0.00 H new ATOM 0 HG23 VAL A 31 2.123 -5.966 -4.147 1.00 0.00 H new ATOM 400 N ARG A 32 1.425 -2.471 -2.138 1.00 0.00 N ATOM 401 CA ARG A 32 2.433 -1.422 -2.056 1.00 0.00 C ATOM 402 C ARG A 32 3.348 -1.639 -0.854 1.00 0.00 C ATOM 403 O ARG A 32 2.883 -1.942 0.244 1.00 0.00 O ATOM 404 CB ARG A 32 1.765 -0.049 -1.960 1.00 0.00 C ATOM 405 CG ARG A 32 2.579 0.971 -1.181 1.00 0.00 C ATOM 406 CD ARG A 32 2.380 2.377 -1.726 1.00 0.00 C ATOM 407 NE ARG A 32 3.218 3.355 -1.038 1.00 0.00 N ATOM 408 CZ ARG A 32 3.364 4.612 -1.443 1.00 0.00 C ATOM 409 NH1 ARG A 32 2.732 5.040 -2.526 1.00 0.00 N ATOM 410 NH2 ARG A 32 4.144 5.442 -0.763 1.00 0.00 N ATOM 0 H ARG A 32 0.855 -2.574 -1.299 1.00 0.00 H new ATOM 0 HA ARG A 32 3.037 -1.462 -2.963 1.00 0.00 H new ATOM 0 HB2 ARG A 32 1.589 0.331 -2.966 1.00 0.00 H new ATOM 0 HB3 ARG A 32 0.790 -0.161 -1.486 1.00 0.00 H new ATOM 0 HG2 ARG A 32 2.290 0.943 -0.130 1.00 0.00 H new ATOM 0 HG3 ARG A 32 3.636 0.708 -1.228 1.00 0.00 H new ATOM 0 HD2 ARG A 32 2.610 2.389 -2.791 1.00 0.00 H new ATOM 0 HD3 ARG A 32 1.333 2.661 -1.623 1.00 0.00 H new ATOM 0 HE ARG A 32 3.719 3.057 -0.201 1.00 0.00 H new ATOM 0 HH11 ARG A 32 2.132 4.404 -3.051 1.00 0.00 H new ATOM 0 HH12 ARG A 32 2.846 6.005 -2.835 1.00 0.00 H new ATOM 0 HH21 ARG A 32 4.632 5.115 0.071 1.00 0.00 H new ATOM 0 HH22 ARG A 32 4.256 6.407 -1.074 1.00 0.00 H new ATOM 424 N GLN A 33 4.650 -1.484 -1.072 1.00 0.00 N ATOM 425 CA GLN A 33 5.630 -1.665 -0.007 1.00 0.00 C ATOM 426 C GLN A 33 6.106 -0.319 0.528 1.00 0.00 C ATOM 427 O GLN A 33 6.318 0.625 -0.235 1.00 0.00 O ATOM 428 CB GLN A 33 6.822 -2.476 -0.515 1.00 0.00 C ATOM 429 CG GLN A 33 7.766 -2.927 0.588 1.00 0.00 C ATOM 430 CD GLN A 33 8.381 -4.285 0.312 1.00 0.00 C ATOM 431 OE1 GLN A 33 8.481 -4.711 -0.839 1.00 0.00 O ATOM 432 NE2 GLN A 33 8.797 -4.973 1.369 1.00 0.00 N ATOM 0 H GLN A 33 5.051 -1.234 -1.976 1.00 0.00 H new ATOM 0 HA GLN A 33 5.150 -2.209 0.806 1.00 0.00 H new ATOM 0 HB2 GLN A 33 6.454 -3.353 -1.047 1.00 0.00 H new ATOM 0 HB3 GLN A 33 7.378 -1.876 -1.235 1.00 0.00 H new ATOM 0 HG2 GLN A 33 8.560 -2.190 0.705 1.00 0.00 H new ATOM 0 HG3 GLN A 33 7.223 -2.963 1.533 1.00 0.00 H new ATOM 0 HE21 GLN A 33 8.694 -4.581 2.305 1.00 0.00 H new ATOM 0 HE22 GLN A 33 9.219 -5.893 1.245 1.00 0.00 H new ATOM 441 N LEU A 34 6.273 -0.236 1.843 1.00 0.00 N ATOM 442 CA LEU A 34 6.725 0.995 2.482 1.00 0.00 C ATOM 443 C LEU A 34 8.225 0.948 2.756 1.00 0.00 C ATOM 444 O LEU A 34 8.841 -0.117 2.790 1.00 0.00 O ATOM 445 CB LEU A 34 5.963 1.225 3.788 1.00 0.00 C ATOM 446 CG LEU A 34 4.558 1.812 3.651 1.00 0.00 C ATOM 447 CD1 LEU A 34 4.032 2.259 5.006 1.00 0.00 C ATOM 448 CD2 LEU A 34 4.558 2.973 2.667 1.00 0.00 C ATOM 0 H LEU A 34 6.102 -1.007 2.488 1.00 0.00 H new ATOM 0 HA LEU A 34 6.525 1.823 1.802 1.00 0.00 H new ATOM 0 HB2 LEU A 34 5.888 0.273 4.314 1.00 0.00 H new ATOM 0 HB3 LEU A 34 6.553 1.891 4.417 1.00 0.00 H new ATOM 0 HG LEU A 34 3.897 1.036 3.266 1.00 0.00 H new ATOM 0 HD11 LEU A 34 3.031 2.674 4.889 1.00 0.00 H new ATOM 0 HD12 LEU A 34 3.994 1.404 5.681 1.00 0.00 H new ATOM 0 HD13 LEU A 34 4.694 3.019 5.420 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.550 3.378 2.582 1.00 0.00 H new ATOM 0 HD22 LEU A 34 5.233 3.751 3.023 1.00 0.00 H new ATOM 0 HD23 LEU A 34 4.891 2.622 1.690 1.00 0.00 H new ATOM 460 N PRO A 35 8.827 2.129 2.959 1.00 0.00 N ATOM 461 CA PRO A 35 10.261 2.249 3.237 1.00 0.00 C ATOM 462 C PRO A 35 10.631 1.712 4.616 1.00 0.00 C ATOM 463 O PRO A 35 11.774 1.837 5.056 1.00 0.00 O ATOM 464 CB PRO A 35 10.512 3.757 3.166 1.00 0.00 C ATOM 465 CG PRO A 35 9.194 4.375 3.483 1.00 0.00 C ATOM 466 CD PRO A 35 8.154 3.438 2.934 1.00 0.00 C ATOM 0 HA PRO A 35 10.862 1.670 2.536 1.00 0.00 H new ATOM 0 HB2 PRO A 35 11.276 4.065 3.880 1.00 0.00 H new ATOM 0 HB3 PRO A 35 10.861 4.054 2.177 1.00 0.00 H new ATOM 0 HG2 PRO A 35 9.073 4.505 4.558 1.00 0.00 H new ATOM 0 HG3 PRO A 35 9.107 5.363 3.030 1.00 0.00 H new ATOM 0 HD2 PRO A 35 7.251 3.437 3.545 1.00 0.00 H new ATOM 0 HD3 PRO A 35 7.855 3.717 1.924 1.00 0.00 H new ATOM 474 N CYS A 36 9.658 1.113 5.293 1.00 0.00 N ATOM 475 CA CYS A 36 9.880 0.557 6.622 1.00 0.00 C ATOM 476 C CYS A 36 9.748 -0.963 6.605 1.00 0.00 C ATOM 477 O CYS A 36 9.681 -1.603 7.654 1.00 0.00 O ATOM 478 CB CYS A 36 8.888 1.155 7.621 1.00 0.00 C ATOM 479 SG CYS A 36 7.164 1.177 7.034 1.00 0.00 S ATOM 0 H CYS A 36 8.707 1.000 4.943 1.00 0.00 H new ATOM 0 HA CYS A 36 10.894 0.813 6.930 1.00 0.00 H new ATOM 0 HB2 CYS A 36 8.937 0.587 8.550 1.00 0.00 H new ATOM 0 HB3 CYS A 36 9.194 2.175 7.855 1.00 0.00 H new ATOM 0 HG CYS A 36 6.372 1.466 8.024 1.00 0.00 H new ATOM 484 N ASN A 37 9.710 -1.535 5.406 1.00 0.00 N ATOM 485 CA ASN A 37 9.586 -2.980 5.251 1.00 0.00 C ATOM 486 C ASN A 37 8.162 -3.438 5.554 1.00 0.00 C ATOM 487 O ASN A 37 7.943 -4.565 6.001 1.00 0.00 O ATOM 488 CB ASN A 37 10.573 -3.699 6.172 1.00 0.00 C ATOM 489 CG ASN A 37 11.809 -2.869 6.457 1.00 0.00 C ATOM 490 OD1 ASN A 37 12.207 -2.031 5.647 1.00 0.00 O ATOM 491 ND2 ASN A 37 12.423 -3.098 7.611 1.00 0.00 N ATOM 0 H ASN A 37 9.763 -1.020 4.527 1.00 0.00 H new ATOM 0 HA ASN A 37 9.817 -3.232 4.216 1.00 0.00 H new ATOM 0 HB2 ASN A 37 10.077 -3.942 7.112 1.00 0.00 H new ATOM 0 HB3 ASN A 37 10.870 -4.643 5.715 1.00 0.00 H new ATOM 0 HD21 ASN A 37 13.260 -2.570 7.857 1.00 0.00 H new ATOM 0 HD22 ASN A 37 12.058 -3.802 8.252 1.00 0.00 H new ATOM 498 N HIS A 38 7.198 -2.558 5.308 1.00 0.00 N ATOM 499 CA HIS A 38 5.795 -2.872 5.554 1.00 0.00 C ATOM 500 C HIS A 38 4.971 -2.713 4.279 1.00 0.00 C ATOM 501 O HIS A 38 4.989 -1.658 3.643 1.00 0.00 O ATOM 502 CB HIS A 38 5.233 -1.971 6.653 1.00 0.00 C ATOM 503 CG HIS A 38 5.732 -2.315 8.023 1.00 0.00 C ATOM 504 ND1 HIS A 38 6.175 -1.369 8.922 1.00 0.00 N ATOM 505 CD2 HIS A 38 5.854 -3.510 8.646 1.00 0.00 C ATOM 506 CE1 HIS A 38 6.550 -1.967 10.039 1.00 0.00 C ATOM 507 NE2 HIS A 38 6.365 -3.267 9.897 1.00 0.00 N ATOM 0 H HIS A 38 7.362 -1.622 4.938 1.00 0.00 H new ATOM 0 HA HIS A 38 5.733 -3.910 5.879 1.00 0.00 H new ATOM 0 HB2 HIS A 38 5.492 -0.936 6.430 1.00 0.00 H new ATOM 0 HB3 HIS A 38 4.145 -2.037 6.644 1.00 0.00 H new ATOM 0 HD1 HIS A 38 6.208 -0.364 8.752 1.00 0.00 H new ATOM 0 HD2 HIS A 38 5.597 -4.475 8.236 1.00 0.00 H new ATOM 0 HE1 HIS A 38 6.941 -1.476 10.918 1.00 0.00 H new ATOM 515 N LEU A 39 4.251 -3.767 3.911 1.00 0.00 N ATOM 516 CA LEU A 39 3.421 -3.745 2.711 1.00 0.00 C ATOM 517 C LEU A 39 1.974 -3.407 3.056 1.00 0.00 C ATOM 518 O LEU A 39 1.540 -3.580 4.196 1.00 0.00 O ATOM 519 CB LEU A 39 3.485 -5.096 1.998 1.00 0.00 C ATOM 520 CG LEU A 39 4.691 -5.317 1.085 1.00 0.00 C ATOM 521 CD1 LEU A 39 5.049 -6.794 1.021 1.00 0.00 C ATOM 522 CD2 LEU A 39 4.413 -4.773 -0.308 1.00 0.00 C ATOM 0 H LEU A 39 4.225 -4.647 4.426 1.00 0.00 H new ATOM 0 HA LEU A 39 3.807 -2.972 2.046 1.00 0.00 H new ATOM 0 HB2 LEU A 39 3.477 -5.883 2.752 1.00 0.00 H new ATOM 0 HB3 LEU A 39 2.579 -5.214 1.404 1.00 0.00 H new ATOM 0 HG LEU A 39 5.541 -4.776 1.501 1.00 0.00 H new ATOM 0 HD11 LEU A 39 5.910 -6.932 0.366 1.00 0.00 H new ATOM 0 HD12 LEU A 39 5.292 -7.153 2.021 1.00 0.00 H new ATOM 0 HD13 LEU A 39 4.202 -7.357 0.630 1.00 0.00 H new ATOM 0 HD21 LEU A 39 5.283 -4.939 -0.944 1.00 0.00 H new ATOM 0 HD22 LEU A 39 3.550 -5.285 -0.733 1.00 0.00 H new ATOM 0 HD23 LEU A 39 4.207 -3.704 -0.247 1.00 0.00 H new ATOM 534 N PHE A 40 1.231 -2.927 2.065 1.00 0.00 N ATOM 535 CA PHE A 40 -0.168 -2.566 2.263 1.00 0.00 C ATOM 536 C PHE A 40 -0.912 -2.522 0.931 1.00 0.00 C ATOM 537 O PHE A 40 -0.348 -2.145 -0.096 1.00 0.00 O ATOM 538 CB PHE A 40 -0.273 -1.210 2.963 1.00 0.00 C ATOM 539 CG PHE A 40 0.563 -1.112 4.208 1.00 0.00 C ATOM 540 CD1 PHE A 40 1.935 -0.942 4.124 1.00 0.00 C ATOM 541 CD2 PHE A 40 -0.024 -1.189 5.460 1.00 0.00 C ATOM 542 CE1 PHE A 40 2.707 -0.852 5.268 1.00 0.00 C ATOM 543 CE2 PHE A 40 0.742 -1.100 6.607 1.00 0.00 C ATOM 544 CZ PHE A 40 2.109 -0.930 6.511 1.00 0.00 C ATOM 0 H PHE A 40 1.574 -2.779 1.116 1.00 0.00 H new ATOM 0 HA PHE A 40 -0.628 -3.328 2.892 1.00 0.00 H new ATOM 0 HB2 PHE A 40 0.031 -0.427 2.268 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -1.316 -1.022 3.219 1.00 0.00 H new ATOM 0 HD1 PHE A 40 2.407 -0.879 3.155 1.00 0.00 H new ATOM 0 HD2 PHE A 40 -1.093 -1.320 5.541 1.00 0.00 H new ATOM 0 HE1 PHE A 40 3.776 -0.721 5.190 1.00 0.00 H new ATOM 0 HE2 PHE A 40 0.272 -1.163 7.577 1.00 0.00 H new ATOM 0 HZ PHE A 40 2.709 -0.858 7.406 1.00 0.00 H new ATOM 554 N HIS A 41 -2.183 -2.912 0.957 1.00 0.00 N ATOM 555 CA HIS A 41 -3.006 -2.917 -0.247 1.00 0.00 C ATOM 556 C HIS A 41 -2.974 -1.555 -0.933 1.00 0.00 C ATOM 557 O HIS A 41 -3.110 -0.519 -0.282 1.00 0.00 O ATOM 558 CB HIS A 41 -4.447 -3.295 0.096 1.00 0.00 C ATOM 559 CG HIS A 41 -4.635 -4.756 0.366 1.00 0.00 C ATOM 560 ND1 HIS A 41 -5.384 -5.237 1.419 1.00 0.00 N ATOM 561 CD2 HIS A 41 -4.167 -5.845 -0.288 1.00 0.00 C ATOM 562 CE1 HIS A 41 -5.368 -6.558 1.402 1.00 0.00 C ATOM 563 NE2 HIS A 41 -4.637 -6.952 0.375 1.00 0.00 N ATOM 0 H HIS A 41 -2.665 -3.228 1.798 1.00 0.00 H new ATOM 0 HA HIS A 41 -2.598 -3.659 -0.933 1.00 0.00 H new ATOM 0 HB2 HIS A 41 -4.764 -2.728 0.972 1.00 0.00 H new ATOM 0 HB3 HIS A 41 -5.097 -2.999 -0.727 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -3.540 -5.843 -1.168 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -5.868 -7.205 2.108 1.00 0.00 H new ATOM 0 HE2 HIS A 41 -4.452 -7.921 0.116 1.00 0.00 H new ATOM 571 N ASP A 42 -2.793 -1.565 -2.249 1.00 0.00 N ATOM 572 CA ASP A 42 -2.744 -0.330 -3.023 1.00 0.00 C ATOM 573 C ASP A 42 -4.047 0.451 -2.885 1.00 0.00 C ATOM 574 O ASP A 42 -4.148 1.594 -3.330 1.00 0.00 O ATOM 575 CB ASP A 42 -2.473 -0.637 -4.497 1.00 0.00 C ATOM 576 CG ASP A 42 -2.514 0.606 -5.364 1.00 0.00 C ATOM 577 OD1 ASP A 42 -1.512 1.350 -5.382 1.00 0.00 O ATOM 578 OD2 ASP A 42 -3.549 0.834 -6.025 1.00 0.00 O ATOM 0 H ASP A 42 -2.678 -2.414 -2.802 1.00 0.00 H new ATOM 0 HA ASP A 42 -1.932 0.282 -2.632 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -1.496 -1.111 -4.593 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -3.212 -1.353 -4.858 1.00 0.00 H new ATOM 583 N SER A 43 -5.043 -0.176 -2.266 1.00 0.00 N ATOM 584 CA SER A 43 -6.342 0.458 -2.074 1.00 0.00 C ATOM 585 C SER A 43 -6.565 0.806 -0.605 1.00 0.00 C ATOM 586 O SER A 43 -7.524 1.495 -0.256 1.00 0.00 O ATOM 587 CB SER A 43 -7.461 -0.462 -2.567 1.00 0.00 C ATOM 588 OG SER A 43 -8.732 0.026 -2.175 1.00 0.00 O ATOM 0 H SER A 43 -4.975 -1.121 -1.889 1.00 0.00 H new ATOM 0 HA SER A 43 -6.357 1.380 -2.655 1.00 0.00 H new ATOM 0 HB2 SER A 43 -7.418 -0.542 -3.653 1.00 0.00 H new ATOM 0 HB3 SER A 43 -7.314 -1.465 -2.167 1.00 0.00 H new ATOM 0 HG SER A 43 -8.627 0.645 -1.423 1.00 0.00 H new ATOM 594 N CYS A 44 -5.671 0.325 0.252 1.00 0.00 N ATOM 595 CA CYS A 44 -5.767 0.584 1.684 1.00 0.00 C ATOM 596 C CYS A 44 -4.751 1.636 2.117 1.00 0.00 C ATOM 597 O CYS A 44 -5.020 2.446 3.004 1.00 0.00 O ATOM 598 CB CYS A 44 -5.547 -0.709 2.472 1.00 0.00 C ATOM 599 SG CYS A 44 -6.866 -1.946 2.256 1.00 0.00 S ATOM 0 H CYS A 44 -4.871 -0.247 -0.020 1.00 0.00 H new ATOM 0 HA CYS A 44 -6.767 0.964 1.893 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -4.597 -1.150 2.168 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -5.462 -0.466 3.531 1.00 0.00 H new ATOM 0 HG CYS A 44 -6.338 -3.097 1.960 1.00 0.00 H new ATOM 604 N ILE A 45 -3.583 1.618 1.483 1.00 0.00 N ATOM 605 CA ILE A 45 -2.527 2.571 1.801 1.00 0.00 C ATOM 606 C ILE A 45 -2.706 3.870 1.023 1.00 0.00 C ATOM 607 O ILE A 45 -2.581 4.962 1.579 1.00 0.00 O ATOM 608 CB ILE A 45 -1.133 1.991 1.495 1.00 0.00 C ATOM 609 CG1 ILE A 45 -0.096 2.559 2.465 1.00 0.00 C ATOM 610 CG2 ILE A 45 -0.740 2.288 0.056 1.00 0.00 C ATOM 611 CD1 ILE A 45 -0.481 2.408 3.920 1.00 0.00 C ATOM 0 H ILE A 45 -3.344 0.954 0.746 1.00 0.00 H new ATOM 0 HA ILE A 45 -2.600 2.776 2.869 1.00 0.00 H new ATOM 0 HB ILE A 45 -1.169 0.909 1.625 1.00 0.00 H new ATOM 0 HG12 ILE A 45 0.858 2.060 2.297 1.00 0.00 H new ATOM 0 HG13 ILE A 45 0.054 3.616 2.245 1.00 0.00 H new ATOM 0 HG21 ILE A 45 0.247 1.872 -0.145 1.00 0.00 H new ATOM 0 HG22 ILE A 45 -1.468 1.839 -0.620 1.00 0.00 H new ATOM 0 HG23 ILE A 45 -0.718 3.367 -0.100 1.00 0.00 H new ATOM 0 HD11 ILE A 45 0.301 2.833 4.549 1.00 0.00 H new ATOM 0 HD12 ILE A 45 -1.419 2.931 4.104 1.00 0.00 H new ATOM 0 HD13 ILE A 45 -0.602 1.351 4.156 1.00 0.00 H new ATOM 623 N VAL A 46 -3.002 3.745 -0.267 1.00 0.00 N ATOM 624 CA VAL A 46 -3.202 4.909 -1.121 1.00 0.00 C ATOM 625 C VAL A 46 -4.042 5.969 -0.419 1.00 0.00 C ATOM 626 O VAL A 46 -3.624 7.114 -0.243 1.00 0.00 O ATOM 627 CB VAL A 46 -3.886 4.522 -2.446 1.00 0.00 C ATOM 628 CG1 VAL A 46 -4.770 5.657 -2.942 1.00 0.00 C ATOM 629 CG2 VAL A 46 -2.848 4.148 -3.492 1.00 0.00 C ATOM 0 H VAL A 46 -3.108 2.849 -0.743 1.00 0.00 H new ATOM 0 HA VAL A 46 -2.214 5.317 -1.336 1.00 0.00 H new ATOM 0 HB VAL A 46 -4.518 3.652 -2.268 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -5.245 5.366 -3.879 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -5.537 5.873 -2.198 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -4.162 6.547 -3.105 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -3.349 3.877 -4.421 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -2.188 4.997 -3.669 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -2.262 3.301 -3.136 1.00 0.00 H new ATOM 639 N PRO A 47 -5.258 5.582 -0.005 1.00 0.00 N ATOM 640 CA PRO A 47 -6.183 6.484 0.687 1.00 0.00 C ATOM 641 C PRO A 47 -5.709 6.834 2.093 1.00 0.00 C ATOM 642 O PRO A 47 -6.216 7.768 2.715 1.00 0.00 O ATOM 643 CB PRO A 47 -7.485 5.680 0.747 1.00 0.00 C ATOM 644 CG PRO A 47 -7.053 4.255 0.685 1.00 0.00 C ATOM 645 CD PRO A 47 -5.822 4.233 -0.180 1.00 0.00 C ATOM 0 HA PRO A 47 -6.279 7.440 0.173 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -8.036 5.887 1.664 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -8.144 5.931 -0.084 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -6.837 3.869 1.681 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -7.838 3.627 0.263 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -5.122 3.460 0.137 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -6.067 4.032 -1.223 1.00 0.00 H new ATOM 653 N TRP A 48 -4.734 6.081 2.588 1.00 0.00 N ATOM 654 CA TRP A 48 -4.191 6.313 3.922 1.00 0.00 C ATOM 655 C TRP A 48 -3.113 7.391 3.891 1.00 0.00 C ATOM 656 O TRP A 48 -3.230 8.418 4.561 1.00 0.00 O ATOM 657 CB TRP A 48 -3.615 5.016 4.493 1.00 0.00 C ATOM 658 CG TRP A 48 -3.002 5.185 5.851 1.00 0.00 C ATOM 659 CD1 TRP A 48 -1.678 5.355 6.137 1.00 0.00 C ATOM 660 CD2 TRP A 48 -3.691 5.199 7.106 1.00 0.00 C ATOM 661 NE1 TRP A 48 -1.501 5.474 7.494 1.00 0.00 N ATOM 662 CE2 TRP A 48 -2.721 5.382 8.111 1.00 0.00 C ATOM 663 CE3 TRP A 48 -5.032 5.077 7.479 1.00 0.00 C ATOM 664 CZ2 TRP A 48 -3.052 5.445 9.462 1.00 0.00 C ATOM 665 CZ3 TRP A 48 -5.359 5.139 8.820 1.00 0.00 C ATOM 666 CH2 TRP A 48 -4.373 5.322 9.798 1.00 0.00 C ATOM 0 H TRP A 48 -4.303 5.305 2.086 1.00 0.00 H new ATOM 0 HA TRP A 48 -5.003 6.656 4.563 1.00 0.00 H new ATOM 0 HB2 TRP A 48 -4.407 4.269 4.550 1.00 0.00 H new ATOM 0 HB3 TRP A 48 -2.861 4.629 3.808 1.00 0.00 H new ATOM 0 HD1 TRP A 48 -0.886 5.391 5.404 1.00 0.00 H new ATOM 0 HE1 TRP A 48 -0.607 5.609 7.966 1.00 0.00 H new ATOM 0 HE3 TRP A 48 -5.799 4.937 6.732 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 -2.293 5.586 10.218 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 -6.392 5.045 9.119 1.00 0.00 H new ATOM 0 HH2 TRP A 48 -4.661 5.367 10.838 1.00 0.00 H new ATOM 677 N LEU A 49 -2.066 7.153 3.110 1.00 0.00 N ATOM 678 CA LEU A 49 -0.967 8.105 2.991 1.00 0.00 C ATOM 679 C LEU A 49 -1.477 9.473 2.550 1.00 0.00 C ATOM 680 O LEU A 49 -0.904 10.503 2.905 1.00 0.00 O ATOM 681 CB LEU A 49 0.074 7.591 1.995 1.00 0.00 C ATOM 682 CG LEU A 49 0.439 6.111 2.110 1.00 0.00 C ATOM 683 CD1 LEU A 49 1.466 5.731 1.054 1.00 0.00 C ATOM 684 CD2 LEU A 49 0.963 5.797 3.503 1.00 0.00 C ATOM 0 H LEU A 49 -1.954 6.308 2.549 1.00 0.00 H new ATOM 0 HA LEU A 49 -0.502 8.210 3.971 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -0.295 7.776 0.986 1.00 0.00 H new ATOM 0 HB3 LEU A 49 0.984 8.179 2.115 1.00 0.00 H new ATOM 0 HG LEU A 49 -0.462 5.521 1.941 1.00 0.00 H new ATOM 0 HD11 LEU A 49 1.714 4.674 1.151 1.00 0.00 H new ATOM 0 HD12 LEU A 49 1.054 5.917 0.062 1.00 0.00 H new ATOM 0 HD13 LEU A 49 2.367 6.329 1.191 1.00 0.00 H new ATOM 0 HD21 LEU A 49 1.218 4.739 3.566 1.00 0.00 H new ATOM 0 HD22 LEU A 49 1.851 6.397 3.701 1.00 0.00 H new ATOM 0 HD23 LEU A 49 0.196 6.030 4.241 1.00 0.00 H new ATOM 696 N GLU A 50 -2.559 9.475 1.778 1.00 0.00 N ATOM 697 CA GLU A 50 -3.147 10.717 1.291 1.00 0.00 C ATOM 698 C GLU A 50 -3.846 11.468 2.420 1.00 0.00 C ATOM 699 O GLU A 50 -4.321 12.588 2.233 1.00 0.00 O ATOM 700 CB GLU A 50 -4.140 10.430 0.163 1.00 0.00 C ATOM 701 CG GLU A 50 -3.480 10.197 -1.186 1.00 0.00 C ATOM 702 CD GLU A 50 -4.465 10.256 -2.336 1.00 0.00 C ATOM 703 OE1 GLU A 50 -5.333 9.362 -2.421 1.00 0.00 O ATOM 704 OE2 GLU A 50 -4.369 11.197 -3.152 1.00 0.00 O ATOM 0 H GLU A 50 -3.046 8.631 1.477 1.00 0.00 H new ATOM 0 HA GLU A 50 -2.342 11.343 0.906 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -4.731 9.552 0.425 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -4.833 11.267 0.079 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -2.703 10.945 -1.340 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -2.989 9.224 -1.183 1.00 0.00 H new ATOM 711 N GLN A 51 -3.906 10.842 3.591 1.00 0.00 N ATOM 712 CA GLN A 51 -4.548 11.450 4.750 1.00 0.00 C ATOM 713 C GLN A 51 -3.551 11.639 5.888 1.00 0.00 C ATOM 714 O GLN A 51 -3.547 12.672 6.559 1.00 0.00 O ATOM 715 CB GLN A 51 -5.720 10.587 5.221 1.00 0.00 C ATOM 716 CG GLN A 51 -7.013 10.852 4.466 1.00 0.00 C ATOM 717 CD GLN A 51 -8.245 10.600 5.313 1.00 0.00 C ATOM 718 OE1 GLN A 51 -8.167 9.979 6.374 1.00 0.00 O ATOM 719 NE2 GLN A 51 -9.391 11.081 4.847 1.00 0.00 N ATOM 0 H GLN A 51 -3.518 9.914 3.762 1.00 0.00 H new ATOM 0 HA GLN A 51 -4.923 12.430 4.454 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -5.454 9.536 5.111 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -5.887 10.764 6.284 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -7.021 11.885 4.118 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -7.049 10.217 3.581 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -9.409 11.590 3.963 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -10.254 10.942 5.373 1.00 0.00 H new ATOM 728 N HIS A 52 -2.705 10.635 6.101 1.00 0.00 N ATOM 729 CA HIS A 52 -1.703 10.692 7.159 1.00 0.00 C ATOM 730 C HIS A 52 -0.296 10.757 6.571 1.00 0.00 C ATOM 731 O HIS A 52 0.618 11.309 7.184 1.00 0.00 O ATOM 732 CB HIS A 52 -1.829 9.474 8.075 1.00 0.00 C ATOM 733 CG HIS A 52 -3.243 9.138 8.433 1.00 0.00 C ATOM 734 ND1 HIS A 52 -3.799 9.428 9.661 1.00 0.00 N ATOM 735 CD2 HIS A 52 -4.218 8.533 7.714 1.00 0.00 C ATOM 736 CE1 HIS A 52 -5.053 9.015 9.684 1.00 0.00 C ATOM 737 NE2 HIS A 52 -5.333 8.469 8.514 1.00 0.00 N ATOM 0 H HIS A 52 -2.694 9.773 5.555 1.00 0.00 H new ATOM 0 HA HIS A 52 -1.877 11.596 7.742 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -1.372 8.613 7.586 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -1.265 9.658 8.990 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -4.135 8.169 6.701 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -5.734 9.108 10.517 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -6.231 8.065 8.248 1.00 0.00 H new ATOM 745 N ASP A 53 -0.131 10.191 5.381 1.00 0.00 N ATOM 746 CA ASP A 53 1.164 10.185 4.710 1.00 0.00 C ATOM 747 C ASP A 53 2.214 9.477 5.561 1.00 0.00 C ATOM 748 O ASP A 53 3.345 9.947 5.688 1.00 0.00 O ATOM 749 CB ASP A 53 1.613 11.616 4.410 1.00 0.00 C ATOM 750 CG ASP A 53 0.503 12.457 3.811 1.00 0.00 C ATOM 751 OD1 ASP A 53 -0.471 12.755 4.534 1.00 0.00 O ATOM 752 OD2 ASP A 53 0.608 12.817 2.619 1.00 0.00 O ATOM 0 H ASP A 53 -0.878 9.730 4.861 1.00 0.00 H new ATOM 0 HA ASP A 53 1.057 9.642 3.771 1.00 0.00 H new ATOM 0 HB2 ASP A 53 1.964 12.084 5.330 1.00 0.00 H new ATOM 0 HB3 ASP A 53 2.458 11.592 3.722 1.00 0.00 H new ATOM 757 N SER A 54 1.831 8.345 6.144 1.00 0.00 N ATOM 758 CA SER A 54 2.738 7.575 6.987 1.00 0.00 C ATOM 759 C SER A 54 2.289 6.120 7.080 1.00 0.00 C ATOM 760 O SER A 54 1.224 5.754 6.583 1.00 0.00 O ATOM 761 CB SER A 54 2.812 8.189 8.386 1.00 0.00 C ATOM 762 OG SER A 54 3.066 9.581 8.320 1.00 0.00 O ATOM 0 H SER A 54 0.899 7.941 6.048 1.00 0.00 H new ATOM 0 HA SER A 54 3.729 7.603 6.533 1.00 0.00 H new ATOM 0 HB2 SER A 54 1.875 8.012 8.914 1.00 0.00 H new ATOM 0 HB3 SER A 54 3.599 7.700 8.960 1.00 0.00 H new ATOM 0 HG SER A 54 3.540 9.788 7.487 1.00 0.00 H new ATOM 768 N CYS A 55 3.109 5.295 7.722 1.00 0.00 N ATOM 769 CA CYS A 55 2.799 3.879 7.881 1.00 0.00 C ATOM 770 C CYS A 55 1.739 3.673 8.960 1.00 0.00 C ATOM 771 O CYS A 55 1.906 4.069 10.113 1.00 0.00 O ATOM 772 CB CYS A 55 4.064 3.095 8.237 1.00 0.00 C ATOM 773 SG CYS A 55 3.823 1.292 8.319 1.00 0.00 S ATOM 0 H CYS A 55 3.994 5.583 8.141 1.00 0.00 H new ATOM 0 HA CYS A 55 2.406 3.510 6.934 1.00 0.00 H new ATOM 0 HB2 CYS A 55 4.835 3.314 7.498 1.00 0.00 H new ATOM 0 HB3 CYS A 55 4.437 3.445 9.200 1.00 0.00 H new ATOM 0 HG CYS A 55 2.942 0.931 7.434 1.00 0.00 H new ATOM 778 N PRO A 56 0.622 3.037 8.577 1.00 0.00 N ATOM 779 CA PRO A 56 -0.486 2.762 9.496 1.00 0.00 C ATOM 780 C PRO A 56 -0.128 1.710 10.540 1.00 0.00 C ATOM 781 O PRO A 56 -0.974 1.290 11.329 1.00 0.00 O ATOM 782 CB PRO A 56 -1.593 2.245 8.573 1.00 0.00 C ATOM 783 CG PRO A 56 -0.872 1.685 7.395 1.00 0.00 C ATOM 784 CD PRO A 56 0.355 2.536 7.218 1.00 0.00 C ATOM 0 HA PRO A 56 -0.768 3.645 10.069 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -2.197 1.483 9.067 1.00 0.00 H new ATOM 0 HB3 PRO A 56 -2.270 3.047 8.279 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -0.603 0.642 7.562 1.00 0.00 H new ATOM 0 HG3 PRO A 56 -1.499 1.714 6.504 1.00 0.00 H new ATOM 0 HD2 PRO A 56 1.193 1.957 6.831 1.00 0.00 H new ATOM 0 HD3 PRO A 56 0.181 3.352 6.516 1.00 0.00 H new ATOM 792 N VAL A 57 1.133 1.287 10.538 1.00 0.00 N ATOM 793 CA VAL A 57 1.604 0.285 11.486 1.00 0.00 C ATOM 794 C VAL A 57 2.668 0.862 12.414 1.00 0.00 C ATOM 795 O VAL A 57 2.561 0.762 13.636 1.00 0.00 O ATOM 796 CB VAL A 57 2.184 -0.944 10.761 1.00 0.00 C ATOM 797 CG1 VAL A 57 2.759 -1.934 11.763 1.00 0.00 C ATOM 798 CG2 VAL A 57 1.119 -1.605 9.899 1.00 0.00 C ATOM 0 H VAL A 57 1.846 1.623 9.890 1.00 0.00 H new ATOM 0 HA VAL A 57 0.740 -0.023 12.075 1.00 0.00 H new ATOM 0 HB VAL A 57 2.993 -0.612 10.110 1.00 0.00 H new ATOM 0 HG11 VAL A 57 3.164 -2.795 11.232 1.00 0.00 H new ATOM 0 HG12 VAL A 57 3.553 -1.454 12.334 1.00 0.00 H new ATOM 0 HG13 VAL A 57 1.972 -2.263 12.442 1.00 0.00 H new ATOM 0 HG21 VAL A 57 1.546 -2.471 9.394 1.00 0.00 H new ATOM 0 HG22 VAL A 57 0.288 -1.925 10.528 1.00 0.00 H new ATOM 0 HG23 VAL A 57 0.759 -0.893 9.156 1.00 0.00 H new ATOM 808 N CYS A 58 3.693 1.468 11.824 1.00 0.00 N ATOM 809 CA CYS A 58 4.777 2.062 12.596 1.00 0.00 C ATOM 810 C CYS A 58 4.775 3.582 12.457 1.00 0.00 C ATOM 811 O CYS A 58 5.429 4.287 13.225 1.00 0.00 O ATOM 812 CB CYS A 58 6.125 1.499 12.140 1.00 0.00 C ATOM 813 SG CYS A 58 6.603 1.991 10.453 1.00 0.00 S ATOM 0 H CYS A 58 3.795 1.560 10.813 1.00 0.00 H new ATOM 0 HA CYS A 58 4.622 1.810 13.645 1.00 0.00 H new ATOM 0 HB2 CYS A 58 6.898 1.827 12.835 1.00 0.00 H new ATOM 0 HB3 CYS A 58 6.089 0.411 12.193 1.00 0.00 H new ATOM 0 HG CYS A 58 5.636 1.714 9.630 1.00 0.00 H new ATOM 818 N ARG A 59 4.035 4.078 11.471 1.00 0.00 N ATOM 819 CA ARG A 59 3.948 5.514 11.229 1.00 0.00 C ATOM 820 C ARG A 59 5.323 6.097 10.917 1.00 0.00 C ATOM 821 O ARG A 59 5.630 7.229 11.292 1.00 0.00 O ATOM 822 CB ARG A 59 3.346 6.221 12.445 1.00 0.00 C ATOM 823 CG ARG A 59 2.048 5.599 12.931 1.00 0.00 C ATOM 824 CD ARG A 59 0.856 6.102 12.132 1.00 0.00 C ATOM 825 NE ARG A 59 -0.356 6.173 12.943 1.00 0.00 N ATOM 826 CZ ARG A 59 -0.638 7.185 13.756 1.00 0.00 C ATOM 827 NH1 ARG A 59 0.201 8.206 13.864 1.00 0.00 N ATOM 828 NH2 ARG A 59 -1.762 7.177 14.462 1.00 0.00 N ATOM 0 H ARG A 59 3.487 3.508 10.827 1.00 0.00 H new ATOM 0 HA ARG A 59 3.301 5.674 10.367 1.00 0.00 H new ATOM 0 HB2 ARG A 59 4.072 6.208 13.258 1.00 0.00 H new ATOM 0 HB3 ARG A 59 3.166 7.267 12.195 1.00 0.00 H new ATOM 0 HG2 ARG A 59 2.110 4.514 12.849 1.00 0.00 H new ATOM 0 HG3 ARG A 59 1.904 5.832 13.986 1.00 0.00 H new ATOM 0 HD2 ARG A 59 1.081 7.089 11.729 1.00 0.00 H new ATOM 0 HD3 ARG A 59 0.685 5.442 11.282 1.00 0.00 H new ATOM 0 HE ARG A 59 -1.023 5.403 12.882 1.00 0.00 H new ATOM 0 HH11 ARG A 59 1.065 8.216 13.322 1.00 0.00 H new ATOM 0 HH12 ARG A 59 -0.018 8.982 14.489 1.00 0.00 H new ATOM 0 HH21 ARG A 59 -2.410 6.393 14.380 1.00 0.00 H new ATOM 0 HH22 ARG A 59 -1.978 7.954 15.086 1.00 0.00 H new ATOM 842 N LYS A 60 6.149 5.316 10.228 1.00 0.00 N ATOM 843 CA LYS A 60 7.491 5.754 9.864 1.00 0.00 C ATOM 844 C LYS A 60 7.436 6.903 8.863 1.00 0.00 C ATOM 845 O LYS A 60 7.013 6.725 7.721 1.00 0.00 O ATOM 846 CB LYS A 60 8.287 4.587 9.273 1.00 0.00 C ATOM 847 CG LYS A 60 9.061 3.793 10.311 1.00 0.00 C ATOM 848 CD LYS A 60 10.446 4.375 10.540 1.00 0.00 C ATOM 849 CE LYS A 60 10.942 4.095 11.951 1.00 0.00 C ATOM 850 NZ LYS A 60 10.269 4.961 12.958 1.00 0.00 N ATOM 0 H LYS A 60 5.912 4.376 9.911 1.00 0.00 H new ATOM 0 HA LYS A 60 7.989 6.106 10.767 1.00 0.00 H new ATOM 0 HB2 LYS A 60 7.602 3.918 8.752 1.00 0.00 H new ATOM 0 HB3 LYS A 60 8.984 4.973 8.529 1.00 0.00 H new ATOM 0 HG2 LYS A 60 8.509 3.785 11.251 1.00 0.00 H new ATOM 0 HG3 LYS A 60 9.150 2.757 9.985 1.00 0.00 H new ATOM 0 HD2 LYS A 60 11.144 3.952 9.817 1.00 0.00 H new ATOM 0 HD3 LYS A 60 10.423 5.451 10.368 1.00 0.00 H new ATOM 0 HE2 LYS A 60 10.765 3.048 12.197 1.00 0.00 H new ATOM 0 HE3 LYS A 60 12.019 4.256 11.996 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 10.759 4.876 13.872 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 10.298 5.951 12.640 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 9.279 4.662 13.067 1.00 0.00 H new ATOM 864 N SER A 61 7.866 8.083 9.299 1.00 0.00 N ATOM 865 CA SER A 61 7.864 9.262 8.441 1.00 0.00 C ATOM 866 C SER A 61 8.323 8.909 7.030 1.00 0.00 C ATOM 867 O SER A 61 9.477 8.533 6.816 1.00 0.00 O ATOM 868 CB SER A 61 8.768 10.347 9.028 1.00 0.00 C ATOM 869 OG SER A 61 8.766 11.508 8.215 1.00 0.00 O ATOM 0 H SER A 61 8.220 8.248 10.241 1.00 0.00 H new ATOM 0 HA SER A 61 6.843 9.640 8.387 1.00 0.00 H new ATOM 0 HB2 SER A 61 8.430 10.602 10.032 1.00 0.00 H new ATOM 0 HB3 SER A 61 9.785 9.966 9.121 1.00 0.00 H new ATOM 0 HG SER A 61 9.350 12.187 8.613 1.00 0.00 H new ATOM 875 N LEU A 62 7.414 9.032 6.070 1.00 0.00 N ATOM 876 CA LEU A 62 7.724 8.726 4.678 1.00 0.00 C ATOM 877 C LEU A 62 8.138 9.985 3.923 1.00 0.00 C ATOM 878 O LEU A 62 7.839 10.140 2.739 1.00 0.00 O ATOM 879 CB LEU A 62 6.516 8.083 3.995 1.00 0.00 C ATOM 880 CG LEU A 62 5.804 6.985 4.786 1.00 0.00 C ATOM 881 CD1 LEU A 62 4.437 6.696 4.185 1.00 0.00 C ATOM 882 CD2 LEU A 62 6.650 5.721 4.824 1.00 0.00 C ATOM 0 H LEU A 62 6.455 9.342 6.230 1.00 0.00 H new ATOM 0 HA LEU A 62 8.558 8.024 4.663 1.00 0.00 H new ATOM 0 HB2 LEU A 62 5.793 8.866 3.767 1.00 0.00 H new ATOM 0 HB3 LEU A 62 6.842 7.664 3.043 1.00 0.00 H new ATOM 0 HG LEU A 62 5.662 7.334 5.809 1.00 0.00 H new ATOM 0 HD11 LEU A 62 3.945 5.912 4.761 1.00 0.00 H new ATOM 0 HD12 LEU A 62 3.830 7.601 4.211 1.00 0.00 H new ATOM 0 HD13 LEU A 62 4.556 6.368 3.152 1.00 0.00 H new ATOM 0 HD21 LEU A 62 6.128 4.950 5.391 1.00 0.00 H new ATOM 0 HD22 LEU A 62 6.823 5.369 3.807 1.00 0.00 H new ATOM 0 HD23 LEU A 62 7.606 5.937 5.301 1.00 0.00 H new