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 110:sc= -0.203 USER MOD Set 1.2: A 38 HIS : no HD1:sc= 0.552 K(o=0.47,f=-2.2) USER MOD Set 1.3: A 55 CYS SG : rot 50:sc= 0.849 USER MOD Set 1.4: A 58 CYS SG : rot -50:sc= -0.733 USER MOD Set 2.1: A 18 CYS SG : rot -170:sc= -2.89! USER MOD Set 2.2: A 21 CYS SG : rot -44:sc= 0.934 USER MOD Set 2.3: A 41 HIS : no HD1:sc= -4.91! C(o=-8.2!,f=-16!) USER MOD Set 2.4: A 44 CYS SG : rot 130:sc= -1.3 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= -0.526 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= -0.0347 K(o=-0.035,f=-0.63) USER MOD Single : A 37 ASN : amide:sc= -2.56! C(o=-2.6!,f=-2.9!) USER MOD Single : A 43 SER OG : rot -32:sc= 0.463 USER MOD Single : A 51 GLN : amide:sc= -0.019 K(o=-0.019,f=-0.53) USER MOD Single : A 52 HIS : no HD1:sc= -1.68 X(o=-1.7,f=-1.4) USER MOD Single : A 54 SER OG : rot 180:sc= -0.331 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 2.494 -15.642 0.613 1.00 0.00 N ATOM 144 CA GLY A 13 1.413 -15.340 1.533 1.00 0.00 C ATOM 145 C GLY A 13 1.739 -15.733 2.960 1.00 0.00 C ATOM 146 O GLY A 13 0.906 -16.311 3.658 1.00 0.00 O ATOM 0 HA2 GLY A 13 1.195 -14.273 1.494 1.00 0.00 H new ATOM 0 HA3 GLY A 13 0.511 -15.862 1.213 1.00 0.00 H new ATOM 150 N SER A 14 2.955 -15.420 3.396 1.00 0.00 N ATOM 151 CA SER A 14 3.391 -15.749 4.748 1.00 0.00 C ATOM 152 C SER A 14 3.108 -14.595 5.705 1.00 0.00 C ATOM 153 O SER A 14 3.859 -13.622 5.762 1.00 0.00 O ATOM 154 CB SER A 14 4.884 -16.080 4.758 1.00 0.00 C ATOM 155 OG SER A 14 5.304 -16.504 6.043 1.00 0.00 O ATOM 0 H SER A 14 3.656 -14.939 2.832 1.00 0.00 H new ATOM 0 HA SER A 14 2.830 -16.622 5.082 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.091 -16.862 4.028 1.00 0.00 H new ATOM 0 HB3 SER A 14 5.456 -15.203 4.456 1.00 0.00 H new ATOM 0 HG SER A 14 6.262 -16.711 6.022 1.00 0.00 H new ATOM 161 N GLY A 15 2.018 -14.712 6.457 1.00 0.00 N ATOM 162 CA GLY A 15 1.654 -13.673 7.403 1.00 0.00 C ATOM 163 C GLY A 15 2.017 -12.287 6.909 1.00 0.00 C ATOM 164 O GLY A 15 2.649 -11.510 7.626 1.00 0.00 O ATOM 0 H GLY A 15 1.380 -15.508 6.428 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.582 -13.718 7.593 1.00 0.00 H new ATOM 0 HA3 GLY A 15 2.154 -13.859 8.353 1.00 0.00 H new ATOM 168 N LEU A 16 1.618 -11.975 5.681 1.00 0.00 N ATOM 169 CA LEU A 16 1.906 -10.672 5.090 1.00 0.00 C ATOM 170 C LEU A 16 0.619 -9.901 4.817 1.00 0.00 C ATOM 171 O LEU A 16 0.655 -8.756 4.367 1.00 0.00 O ATOM 172 CB LEU A 16 2.698 -10.843 3.792 1.00 0.00 C ATOM 173 CG LEU A 16 2.294 -12.026 2.911 1.00 0.00 C ATOM 174 CD1 LEU A 16 0.792 -12.026 2.672 1.00 0.00 C ATOM 175 CD2 LEU A 16 3.047 -11.987 1.589 1.00 0.00 C ATOM 0 H LEU A 16 1.094 -12.606 5.075 1.00 0.00 H new ATOM 0 HA LEU A 16 2.504 -10.102 5.801 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.599 -9.929 3.206 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.753 -10.947 4.045 1.00 0.00 H new ATOM 0 HG LEU A 16 2.558 -12.948 3.430 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.524 -12.875 2.043 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.272 -12.103 3.627 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.503 -11.100 2.175 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.747 -12.836 0.974 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.815 -11.060 1.065 1.00 0.00 H new ATOM 0 HD23 LEU A 16 4.119 -12.037 1.779 1.00 0.00 H new ATOM 187 N GLU A 17 -0.515 -10.536 5.094 1.00 0.00 N ATOM 188 CA GLU A 17 -1.814 -9.908 4.879 1.00 0.00 C ATOM 189 C GLU A 17 -1.766 -8.424 5.233 1.00 0.00 C ATOM 190 O GLU A 17 -1.115 -8.026 6.200 1.00 0.00 O ATOM 191 CB GLU A 17 -2.888 -10.608 5.714 1.00 0.00 C ATOM 192 CG GLU A 17 -2.600 -10.601 7.206 1.00 0.00 C ATOM 193 CD GLU A 17 -3.251 -11.763 7.931 1.00 0.00 C ATOM 194 OE1 GLU A 17 -2.702 -12.883 7.871 1.00 0.00 O ATOM 195 OE2 GLU A 17 -4.310 -11.552 8.559 1.00 0.00 O ATOM 0 H GLU A 17 -0.561 -11.484 5.467 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.065 -10.004 3.823 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.848 -10.124 5.536 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -2.984 -11.640 5.376 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -1.522 -10.637 7.364 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.955 -9.664 7.636 1.00 0.00 H new ATOM 202 N CYS A 18 -2.459 -7.611 4.443 1.00 0.00 N ATOM 203 CA CYS A 18 -2.495 -6.171 4.670 1.00 0.00 C ATOM 204 C CYS A 18 -3.000 -5.855 6.076 1.00 0.00 C ATOM 205 O CYS A 18 -4.047 -6.336 6.509 1.00 0.00 O ATOM 206 CB CYS A 18 -3.389 -5.493 3.631 1.00 0.00 C ATOM 207 SG CYS A 18 -4.055 -3.882 4.161 1.00 0.00 S ATOM 0 H CYS A 18 -3.003 -7.925 3.640 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.480 -5.787 4.572 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.819 -5.354 2.712 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.220 -6.157 3.393 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.952 -3.482 3.310 1.00 0.00 H new ATOM 212 N PRO A 19 -2.238 -5.026 6.805 1.00 0.00 N ATOM 213 CA PRO A 19 -2.588 -4.626 8.171 1.00 0.00 C ATOM 214 C PRO A 19 -3.802 -3.705 8.213 1.00 0.00 C ATOM 215 O PRO A 19 -4.578 -3.727 9.168 1.00 0.00 O ATOM 216 CB PRO A 19 -1.338 -3.886 8.655 1.00 0.00 C ATOM 217 CG PRO A 19 -0.688 -3.388 7.410 1.00 0.00 C ATOM 218 CD PRO A 19 -0.977 -4.415 6.351 1.00 0.00 C ATOM 0 HA PRO A 19 -2.860 -5.482 8.789 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -1.598 -3.064 9.322 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -0.675 -4.550 9.210 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -1.084 -2.413 7.126 1.00 0.00 H new ATOM 0 HG3 PRO A 19 0.386 -3.266 7.553 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -1.083 -3.959 5.367 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -0.177 -5.152 6.277 1.00 0.00 H new ATOM 226 N VAL A 20 -3.961 -2.896 7.170 1.00 0.00 N ATOM 227 CA VAL A 20 -5.082 -1.967 7.087 1.00 0.00 C ATOM 228 C VAL A 20 -6.407 -2.684 7.321 1.00 0.00 C ATOM 229 O VAL A 20 -7.223 -2.254 8.137 1.00 0.00 O ATOM 230 CB VAL A 20 -5.127 -1.262 5.718 1.00 0.00 C ATOM 231 CG1 VAL A 20 -6.059 -0.062 5.766 1.00 0.00 C ATOM 232 CG2 VAL A 20 -3.729 -0.845 5.288 1.00 0.00 C ATOM 0 H VAL A 20 -3.328 -2.865 6.371 1.00 0.00 H new ATOM 0 HA VAL A 20 -4.933 -1.220 7.867 1.00 0.00 H new ATOM 0 HB VAL A 20 -5.515 -1.964 4.980 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -6.078 0.423 4.790 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -7.065 -0.392 6.026 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -5.704 0.645 6.516 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -3.779 -0.349 4.319 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -3.311 -0.160 6.025 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -3.094 -1.727 5.211 1.00 0.00 H new ATOM 242 N CYS A 21 -6.616 -3.781 6.600 1.00 0.00 N ATOM 243 CA CYS A 21 -7.842 -4.559 6.728 1.00 0.00 C ATOM 244 C CYS A 21 -7.574 -5.884 7.436 1.00 0.00 C ATOM 245 O CYS A 21 -8.485 -6.503 7.985 1.00 0.00 O ATOM 246 CB CYS A 21 -8.452 -4.819 5.349 1.00 0.00 C ATOM 247 SG CYS A 21 -7.258 -5.410 4.107 1.00 0.00 S ATOM 0 H CYS A 21 -5.951 -4.151 5.921 1.00 0.00 H new ATOM 0 HA CYS A 21 -8.547 -3.983 7.327 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -9.250 -5.555 5.449 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -8.911 -3.899 4.987 1.00 0.00 H new ATOM 0 HG CYS A 21 -6.167 -4.708 4.186 1.00 0.00 H new ATOM 252 N LYS A 22 -6.317 -6.313 7.419 1.00 0.00 N ATOM 253 CA LYS A 22 -5.926 -7.563 8.060 1.00 0.00 C ATOM 254 C LYS A 22 -6.573 -8.757 7.365 1.00 0.00 C ATOM 255 O LYS A 22 -6.998 -9.710 8.016 1.00 0.00 O ATOM 256 CB LYS A 22 -6.319 -7.547 9.539 1.00 0.00 C ATOM 257 CG LYS A 22 -5.812 -6.327 10.289 1.00 0.00 C ATOM 258 CD LYS A 22 -4.435 -6.572 10.885 1.00 0.00 C ATOM 259 CE LYS A 22 -3.904 -5.332 11.588 1.00 0.00 C ATOM 260 NZ LYS A 22 -3.002 -5.680 12.720 1.00 0.00 N ATOM 0 H LYS A 22 -5.551 -5.813 6.968 1.00 0.00 H new ATOM 0 HA LYS A 22 -4.843 -7.660 7.979 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -7.405 -7.586 9.618 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.931 -8.446 10.019 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -5.770 -5.474 9.612 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -6.513 -6.070 11.083 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -4.486 -7.399 11.593 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -3.743 -6.869 10.096 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -3.365 -4.711 10.872 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.740 -4.739 11.959 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -2.661 -4.808 13.173 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -3.523 -6.251 13.416 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -2.191 -6.224 12.363 1.00 0.00 H new ATOM 274 N GLU A 23 -6.644 -8.696 6.039 1.00 0.00 N ATOM 275 CA GLU A 23 -7.240 -9.773 5.256 1.00 0.00 C ATOM 276 C GLU A 23 -6.160 -10.648 4.625 1.00 0.00 C ATOM 277 O GLU A 23 -5.780 -11.680 5.178 1.00 0.00 O ATOM 278 CB GLU A 23 -8.149 -9.200 4.167 1.00 0.00 C ATOM 279 CG GLU A 23 -9.388 -8.508 4.711 1.00 0.00 C ATOM 280 CD GLU A 23 -10.567 -9.451 4.853 1.00 0.00 C ATOM 281 OE1 GLU A 23 -10.453 -10.433 5.616 1.00 0.00 O ATOM 282 OE2 GLU A 23 -11.604 -9.207 4.201 1.00 0.00 O ATOM 0 H GLU A 23 -6.297 -7.913 5.485 1.00 0.00 H new ATOM 0 HA GLU A 23 -7.836 -10.390 5.928 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -7.580 -8.490 3.567 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -8.456 -10.006 3.501 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -9.158 -8.070 5.683 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -9.662 -7.687 4.048 1.00 0.00 H new ATOM 289 N ASP A 24 -5.671 -10.227 3.463 1.00 0.00 N ATOM 290 CA ASP A 24 -4.636 -10.971 2.755 1.00 0.00 C ATOM 291 C ASP A 24 -4.315 -10.315 1.416 1.00 0.00 C ATOM 292 O ASP A 24 -4.996 -9.382 0.991 1.00 0.00 O ATOM 293 CB ASP A 24 -5.077 -12.419 2.536 1.00 0.00 C ATOM 294 CG ASP A 24 -6.440 -12.515 1.879 1.00 0.00 C ATOM 295 OD1 ASP A 24 -6.661 -11.820 0.865 1.00 0.00 O ATOM 296 OD2 ASP A 24 -7.286 -13.286 2.379 1.00 0.00 O ATOM 0 H ASP A 24 -5.975 -9.375 2.992 1.00 0.00 H new ATOM 0 HA ASP A 24 -3.735 -10.964 3.368 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -4.341 -12.930 1.916 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -5.101 -12.937 3.494 1.00 0.00 H new ATOM 301 N TYR A 25 -3.273 -10.809 0.756 1.00 0.00 N ATOM 302 CA TYR A 25 -2.860 -10.268 -0.534 1.00 0.00 C ATOM 303 C TYR A 25 -3.302 -11.181 -1.674 1.00 0.00 C ATOM 304 O TYR A 25 -3.986 -12.180 -1.454 1.00 0.00 O ATOM 305 CB TYR A 25 -1.342 -10.086 -0.571 1.00 0.00 C ATOM 306 CG TYR A 25 -0.845 -8.959 0.307 1.00 0.00 C ATOM 307 CD1 TYR A 25 -1.519 -7.745 0.359 1.00 0.00 C ATOM 308 CD2 TYR A 25 0.297 -9.109 1.083 1.00 0.00 C ATOM 309 CE1 TYR A 25 -1.069 -6.713 1.159 1.00 0.00 C ATOM 310 CE2 TYR A 25 0.753 -8.082 1.887 1.00 0.00 C ATOM 311 CZ TYR A 25 0.067 -6.886 1.922 1.00 0.00 C ATOM 312 OH TYR A 25 0.519 -5.861 2.720 1.00 0.00 O ATOM 0 H TYR A 25 -2.699 -11.582 1.093 1.00 0.00 H new ATOM 0 HA TYR A 25 -3.339 -9.298 -0.663 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -0.865 -11.015 -0.259 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -1.032 -9.898 -1.599 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -2.410 -7.606 -0.236 1.00 0.00 H new ATOM 0 HD2 TYR A 25 0.837 -10.044 1.058 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -1.604 -5.775 1.187 1.00 0.00 H new ATOM 0 HE2 TYR A 25 1.642 -8.215 2.485 1.00 0.00 H new ATOM 0 HH TYR A 25 1.172 -6.210 3.362 1.00 0.00 H new ATOM 322 N ALA A 26 -2.904 -10.830 -2.892 1.00 0.00 N ATOM 323 CA ALA A 26 -3.255 -11.618 -4.067 1.00 0.00 C ATOM 324 C ALA A 26 -2.437 -11.188 -5.281 1.00 0.00 C ATOM 325 O ALA A 26 -2.344 -10.000 -5.591 1.00 0.00 O ATOM 326 CB ALA A 26 -4.743 -11.493 -4.360 1.00 0.00 C ATOM 0 H ALA A 26 -2.338 -10.005 -3.091 1.00 0.00 H new ATOM 0 HA ALA A 26 -3.023 -12.662 -3.857 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -4.992 -12.086 -5.240 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -5.314 -11.855 -3.505 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -4.991 -10.448 -4.545 1.00 0.00 H new ATOM 332 N LEU A 27 -1.845 -12.162 -5.963 1.00 0.00 N ATOM 333 CA LEU A 27 -1.034 -11.885 -7.144 1.00 0.00 C ATOM 334 C LEU A 27 -1.609 -10.716 -7.937 1.00 0.00 C ATOM 335 O LEU A 27 -0.892 -9.781 -8.292 1.00 0.00 O ATOM 336 CB LEU A 27 -0.950 -13.127 -8.032 1.00 0.00 C ATOM 337 CG LEU A 27 -0.578 -14.433 -7.327 1.00 0.00 C ATOM 338 CD1 LEU A 27 -1.824 -15.254 -7.034 1.00 0.00 C ATOM 339 CD2 LEU A 27 0.404 -15.233 -8.170 1.00 0.00 C ATOM 0 H LEU A 27 -1.911 -13.150 -5.719 1.00 0.00 H new ATOM 0 HA LEU A 27 -0.031 -11.616 -6.811 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -1.914 -13.264 -8.523 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -0.217 -12.939 -8.816 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.097 -14.189 -6.380 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -1.540 -16.179 -6.533 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -2.493 -14.683 -6.390 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -2.333 -15.489 -7.969 1.00 0.00 H new ATOM 0 HD21 LEU A 27 0.657 -16.159 -7.653 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -0.050 -15.468 -9.133 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.309 -14.647 -8.329 1.00 0.00 H new ATOM 351 N GLY A 28 -2.908 -10.776 -8.211 1.00 0.00 N ATOM 352 CA GLY A 28 -3.558 -9.715 -8.959 1.00 0.00 C ATOM 353 C GLY A 28 -3.719 -8.446 -8.146 1.00 0.00 C ATOM 354 O GLY A 28 -3.676 -7.343 -8.690 1.00 0.00 O ATOM 0 H GLY A 28 -3.522 -11.540 -7.929 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -2.976 -9.497 -9.855 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -4.538 -10.057 -9.291 1.00 0.00 H new ATOM 358 N GLU A 29 -3.906 -8.603 -6.839 1.00 0.00 N ATOM 359 CA GLU A 29 -4.076 -7.459 -5.950 1.00 0.00 C ATOM 360 C GLU A 29 -2.830 -6.578 -5.953 1.00 0.00 C ATOM 361 O GLU A 29 -1.728 -7.041 -5.659 1.00 0.00 O ATOM 362 CB GLU A 29 -4.377 -7.932 -4.527 1.00 0.00 C ATOM 363 CG GLU A 29 -5.855 -8.164 -4.262 1.00 0.00 C ATOM 364 CD GLU A 29 -6.570 -6.907 -3.805 1.00 0.00 C ATOM 365 OE1 GLU A 29 -6.539 -5.904 -4.548 1.00 0.00 O ATOM 366 OE2 GLU A 29 -7.160 -6.926 -2.704 1.00 0.00 O ATOM 0 H GLU A 29 -3.944 -9.509 -6.373 1.00 0.00 H new ATOM 0 HA GLU A 29 -4.917 -6.869 -6.314 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -3.833 -8.858 -4.338 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -4.002 -7.192 -3.820 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -6.329 -8.537 -5.170 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -5.967 -8.938 -3.503 1.00 0.00 H new ATOM 373 N SER A 30 -3.014 -5.305 -6.287 1.00 0.00 N ATOM 374 CA SER A 30 -1.905 -4.359 -6.332 1.00 0.00 C ATOM 375 C SER A 30 -1.449 -3.988 -4.924 1.00 0.00 C ATOM 376 O SER A 30 -2.081 -3.175 -4.249 1.00 0.00 O ATOM 377 CB SER A 30 -2.314 -3.098 -7.097 1.00 0.00 C ATOM 378 OG SER A 30 -1.202 -2.244 -7.303 1.00 0.00 O ATOM 0 H SER A 30 -3.920 -4.905 -6.530 1.00 0.00 H new ATOM 0 HA SER A 30 -1.073 -4.836 -6.850 1.00 0.00 H new ATOM 0 HB2 SER A 30 -2.746 -3.376 -8.058 1.00 0.00 H new ATOM 0 HB3 SER A 30 -3.087 -2.567 -6.542 1.00 0.00 H new ATOM 0 HG SER A 30 -1.489 -1.446 -7.795 1.00 0.00 H new ATOM 384 N VAL A 31 -0.348 -4.591 -4.488 1.00 0.00 N ATOM 385 CA VAL A 31 0.195 -4.324 -3.161 1.00 0.00 C ATOM 386 C VAL A 31 1.295 -3.270 -3.218 1.00 0.00 C ATOM 387 O VAL A 31 2.012 -3.161 -4.213 1.00 0.00 O ATOM 388 CB VAL A 31 0.759 -5.605 -2.518 1.00 0.00 C ATOM 389 CG1 VAL A 31 -0.309 -6.302 -1.689 1.00 0.00 C ATOM 390 CG2 VAL A 31 1.310 -6.538 -3.585 1.00 0.00 C ATOM 0 H VAL A 31 0.186 -5.268 -5.034 1.00 0.00 H new ATOM 0 HA VAL A 31 -0.628 -3.952 -2.551 1.00 0.00 H new ATOM 0 HB VAL A 31 1.577 -5.327 -1.853 1.00 0.00 H new ATOM 0 HG11 VAL A 31 0.108 -7.205 -1.243 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -0.652 -5.632 -0.900 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -1.150 -6.569 -2.329 1.00 0.00 H new ATOM 0 HG21 VAL A 31 1.704 -7.438 -3.113 1.00 0.00 H new ATOM 0 HG22 VAL A 31 0.513 -6.811 -4.277 1.00 0.00 H new ATOM 0 HG23 VAL A 31 2.108 -6.035 -4.131 1.00 0.00 H new ATOM 400 N ARG A 32 1.422 -2.497 -2.145 1.00 0.00 N ATOM 401 CA ARG A 32 2.434 -1.450 -2.074 1.00 0.00 C ATOM 402 C ARG A 32 3.350 -1.661 -0.871 1.00 0.00 C ATOM 403 O ARG A 32 2.886 -1.966 0.227 1.00 0.00 O ATOM 404 CB ARG A 32 1.771 -0.074 -1.988 1.00 0.00 C ATOM 405 CG ARG A 32 2.584 0.947 -1.209 1.00 0.00 C ATOM 406 CD ARG A 32 2.385 2.352 -1.756 1.00 0.00 C ATOM 407 NE ARG A 32 3.186 3.338 -1.036 1.00 0.00 N ATOM 408 CZ ARG A 32 3.516 4.524 -1.536 1.00 0.00 C ATOM 409 NH1 ARG A 32 3.114 4.869 -2.751 1.00 0.00 N ATOM 410 NH2 ARG A 32 4.248 5.367 -0.820 1.00 0.00 N ATOM 0 H ARG A 32 0.837 -2.576 -1.313 1.00 0.00 H new ATOM 0 HA ARG A 32 3.036 -1.499 -2.981 1.00 0.00 H new ATOM 0 HB2 ARG A 32 1.602 0.302 -2.997 1.00 0.00 H new ATOM 0 HB3 ARG A 32 0.793 -0.180 -1.520 1.00 0.00 H new ATOM 0 HG2 ARG A 32 2.294 0.920 -0.159 1.00 0.00 H new ATOM 0 HG3 ARG A 32 3.641 0.684 -1.255 1.00 0.00 H new ATOM 0 HD2 ARG A 32 2.651 2.371 -2.813 1.00 0.00 H new ATOM 0 HD3 ARG A 32 1.331 2.622 -1.688 1.00 0.00 H new ATOM 0 HE ARG A 32 3.510 3.103 -0.098 1.00 0.00 H new ATOM 0 HH11 ARG A 32 2.550 4.224 -3.304 1.00 0.00 H new ATOM 0 HH12 ARG A 32 3.368 5.780 -3.133 1.00 0.00 H new ATOM 0 HH21 ARG A 32 4.558 5.105 0.116 1.00 0.00 H new ATOM 0 HH22 ARG A 32 4.501 6.277 -1.205 1.00 0.00 H new ATOM 424 N GLN A 33 4.650 -1.496 -1.088 1.00 0.00 N ATOM 425 CA GLN A 33 5.630 -1.670 -0.022 1.00 0.00 C ATOM 426 C GLN A 33 6.116 -0.320 0.495 1.00 0.00 C ATOM 427 O GLN A 33 6.326 0.615 -0.279 1.00 0.00 O ATOM 428 CB GLN A 33 6.817 -2.495 -0.522 1.00 0.00 C ATOM 429 CG GLN A 33 7.752 -2.950 0.588 1.00 0.00 C ATOM 430 CD GLN A 33 8.358 -4.313 0.318 1.00 0.00 C ATOM 431 OE1 GLN A 33 8.440 -4.752 -0.829 1.00 0.00 O ATOM 432 NE2 GLN A 33 8.787 -4.990 1.376 1.00 0.00 N ATOM 0 H GLN A 33 5.050 -1.242 -1.991 1.00 0.00 H new ATOM 0 HA GLN A 33 5.147 -2.201 0.799 1.00 0.00 H new ATOM 0 HB2 GLN A 33 6.443 -3.371 -1.052 1.00 0.00 H new ATOM 0 HB3 GLN A 33 7.382 -1.904 -1.242 1.00 0.00 H new ATOM 0 HG2 GLN A 33 8.551 -2.218 0.707 1.00 0.00 H new ATOM 0 HG3 GLN A 33 7.204 -2.980 1.530 1.00 0.00 H new ATOM 0 HE21 GLN A 33 8.699 -4.587 2.309 1.00 0.00 H new ATOM 0 HE22 GLN A 33 9.205 -5.913 1.256 1.00 0.00 H new ATOM 441 N LEU A 34 6.294 -0.225 1.808 1.00 0.00 N ATOM 442 CA LEU A 34 6.755 1.012 2.431 1.00 0.00 C ATOM 443 C LEU A 34 8.253 0.954 2.711 1.00 0.00 C ATOM 444 O LEU A 34 8.860 -0.117 2.761 1.00 0.00 O ATOM 445 CB LEU A 34 5.990 1.268 3.730 1.00 0.00 C ATOM 446 CG LEU A 34 4.592 1.868 3.580 1.00 0.00 C ATOM 447 CD1 LEU A 34 4.068 2.345 4.925 1.00 0.00 C ATOM 448 CD2 LEU A 34 4.609 3.012 2.576 1.00 0.00 C ATOM 0 H LEU A 34 6.126 -0.989 2.462 1.00 0.00 H new ATOM 0 HA LEU A 34 6.565 1.832 1.738 1.00 0.00 H new ATOM 0 HB2 LEU A 34 5.902 0.324 4.268 1.00 0.00 H new ATOM 0 HB3 LEU A 34 6.585 1.936 4.353 1.00 0.00 H new ATOM 0 HG LEU A 34 3.923 1.093 3.207 1.00 0.00 H new ATOM 0 HD11 LEU A 34 3.072 2.769 4.798 1.00 0.00 H new ATOM 0 HD12 LEU A 34 4.019 1.503 5.616 1.00 0.00 H new ATOM 0 HD13 LEU A 34 4.737 3.105 5.327 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.606 3.428 2.481 1.00 0.00 H new ATOM 0 HD22 LEU A 34 5.293 3.788 2.920 1.00 0.00 H new ATOM 0 HD23 LEU A 34 4.941 2.640 1.607 1.00 0.00 H new ATOM 460 N PRO A 35 8.866 2.132 2.902 1.00 0.00 N ATOM 461 CA PRO A 35 10.300 2.241 3.184 1.00 0.00 C ATOM 462 C PRO A 35 10.660 1.719 4.571 1.00 0.00 C ATOM 463 O PRO A 35 11.801 1.845 5.017 1.00 0.00 O ATOM 464 CB PRO A 35 10.565 3.746 3.095 1.00 0.00 C ATOM 465 CG PRO A 35 9.252 4.381 3.400 1.00 0.00 C ATOM 466 CD PRO A 35 8.205 3.447 2.858 1.00 0.00 C ATOM 0 HA PRO A 35 10.897 1.647 2.493 1.00 0.00 H new ATOM 0 HB2 PRO A 35 11.330 4.056 3.807 1.00 0.00 H new ATOM 0 HB3 PRO A 35 10.920 4.027 2.104 1.00 0.00 H new ATOM 0 HG2 PRO A 35 9.128 4.526 4.473 1.00 0.00 H new ATOM 0 HG3 PRO A 35 9.176 5.364 2.935 1.00 0.00 H new ATOM 0 HD2 PRO A 35 7.300 3.462 3.465 1.00 0.00 H new ATOM 0 HD3 PRO A 35 7.913 3.716 1.843 1.00 0.00 H new ATOM 474 N CYS A 36 9.680 1.130 5.249 1.00 0.00 N ATOM 475 CA CYS A 36 9.893 0.587 6.585 1.00 0.00 C ATOM 476 C CYS A 36 9.754 -0.932 6.583 1.00 0.00 C ATOM 477 O CYS A 36 9.684 -1.560 7.639 1.00 0.00 O ATOM 478 CB CYS A 36 8.897 1.200 7.572 1.00 0.00 C ATOM 479 SG CYS A 36 7.177 1.229 6.971 1.00 0.00 S ATOM 0 H CYS A 36 8.730 1.017 4.895 1.00 0.00 H new ATOM 0 HA CYS A 36 10.906 0.841 6.896 1.00 0.00 H new ATOM 0 HB2 CYS A 36 8.935 0.639 8.506 1.00 0.00 H new ATOM 0 HB3 CYS A 36 9.208 2.219 7.800 1.00 0.00 H new ATOM 0 HG CYS A 36 6.465 0.382 7.653 1.00 0.00 H new ATOM 484 N ASN A 37 9.716 -1.516 5.390 1.00 0.00 N ATOM 485 CA ASN A 37 9.586 -2.962 5.250 1.00 0.00 C ATOM 486 C ASN A 37 8.160 -3.412 5.556 1.00 0.00 C ATOM 487 O ASN A 37 7.936 -4.535 6.009 1.00 0.00 O ATOM 488 CB ASN A 37 10.568 -3.676 6.181 1.00 0.00 C ATOM 489 CG ASN A 37 11.802 -2.842 6.468 1.00 0.00 C ATOM 490 OD1 ASN A 37 12.120 -2.562 7.624 1.00 0.00 O ATOM 491 ND2 ASN A 37 12.503 -2.440 5.414 1.00 0.00 N ATOM 0 H ASN A 37 9.773 -1.010 4.506 1.00 0.00 H new ATOM 0 HA ASN A 37 9.818 -3.224 4.218 1.00 0.00 H new ATOM 0 HB2 ASN A 37 10.067 -3.914 7.119 1.00 0.00 H new ATOM 0 HB3 ASN A 37 10.869 -4.622 5.731 1.00 0.00 H new ATOM 0 HD21 ASN A 37 13.342 -1.875 5.545 1.00 0.00 H new ATOM 0 HD22 ASN A 37 12.202 -2.696 4.474 1.00 0.00 H new ATOM 498 N HIS A 38 7.200 -2.528 5.306 1.00 0.00 N ATOM 499 CA HIS A 38 5.795 -2.834 5.553 1.00 0.00 C ATOM 500 C HIS A 38 4.974 -2.688 4.276 1.00 0.00 C ATOM 501 O HIS A 38 5.000 -1.642 3.625 1.00 0.00 O ATOM 502 CB HIS A 38 5.235 -1.916 6.641 1.00 0.00 C ATOM 503 CG HIS A 38 5.737 -2.240 8.014 1.00 0.00 C ATOM 504 ND1 HIS A 38 6.142 -1.276 8.914 1.00 0.00 N ATOM 505 CD2 HIS A 38 5.898 -3.428 8.641 1.00 0.00 C ATOM 506 CE1 HIS A 38 6.531 -1.858 10.034 1.00 0.00 C ATOM 507 NE2 HIS A 38 6.392 -3.164 9.895 1.00 0.00 N ATOM 0 H HIS A 38 7.369 -1.594 4.933 1.00 0.00 H new ATOM 0 HA HIS A 38 5.728 -3.868 5.890 1.00 0.00 H new ATOM 0 HB2 HIS A 38 5.493 -0.884 6.403 1.00 0.00 H new ATOM 0 HB3 HIS A 38 4.147 -1.982 6.636 1.00 0.00 H new ATOM 0 HD2 HIS A 38 5.679 -4.403 8.231 1.00 0.00 H new ATOM 0 HE1 HIS A 38 6.900 -1.352 10.914 1.00 0.00 H new ATOM 0 HE2 HIS A 38 6.615 -3.863 10.604 1.00 0.00 H new ATOM 515 N LEU A 39 4.248 -3.742 3.922 1.00 0.00 N ATOM 516 CA LEU A 39 3.419 -3.732 2.721 1.00 0.00 C ATOM 517 C LEU A 39 1.973 -3.386 3.060 1.00 0.00 C ATOM 518 O LEU A 39 1.538 -3.539 4.202 1.00 0.00 O ATOM 519 CB LEU A 39 3.480 -5.092 2.024 1.00 0.00 C ATOM 520 CG LEU A 39 4.689 -5.330 1.119 1.00 0.00 C ATOM 521 CD1 LEU A 39 5.039 -6.809 1.072 1.00 0.00 C ATOM 522 CD2 LEU A 39 4.419 -4.799 -0.281 1.00 0.00 C ATOM 0 H LEU A 39 4.216 -4.615 4.449 1.00 0.00 H new ATOM 0 HA LEU A 39 3.808 -2.968 2.048 1.00 0.00 H new ATOM 0 HB2 LEU A 39 3.464 -5.870 2.787 1.00 0.00 H new ATOM 0 HB3 LEU A 39 2.576 -5.213 1.427 1.00 0.00 H new ATOM 0 HG LEU A 39 5.540 -4.790 1.533 1.00 0.00 H new ATOM 0 HD11 LEU A 39 5.902 -6.958 0.423 1.00 0.00 H new ATOM 0 HD12 LEU A 39 5.276 -7.159 2.077 1.00 0.00 H new ATOM 0 HD13 LEU A 39 4.190 -7.372 0.683 1.00 0.00 H new ATOM 0 HD21 LEU A 39 5.290 -4.977 -0.912 1.00 0.00 H new ATOM 0 HD22 LEU A 39 3.554 -5.311 -0.704 1.00 0.00 H new ATOM 0 HD23 LEU A 39 4.219 -3.729 -0.232 1.00 0.00 H new ATOM 534 N PHE A 40 1.231 -2.920 2.061 1.00 0.00 N ATOM 535 CA PHE A 40 -0.167 -2.553 2.253 1.00 0.00 C ATOM 536 C PHE A 40 -0.907 -2.514 0.919 1.00 0.00 C ATOM 537 O PHE A 40 -0.342 -2.135 -0.107 1.00 0.00 O ATOM 538 CB PHE A 40 -0.269 -1.192 2.945 1.00 0.00 C ATOM 539 CG PHE A 40 0.569 -1.087 4.187 1.00 0.00 C ATOM 540 CD1 PHE A 40 1.941 -0.910 4.100 1.00 0.00 C ATOM 541 CD2 PHE A 40 -0.014 -1.165 5.441 1.00 0.00 C ATOM 542 CE1 PHE A 40 2.714 -0.813 5.241 1.00 0.00 C ATOM 543 CE2 PHE A 40 0.754 -1.069 6.586 1.00 0.00 C ATOM 544 CZ PHE A 40 2.120 -0.892 6.486 1.00 0.00 C ATOM 0 H PHE A 40 1.575 -2.788 1.110 1.00 0.00 H new ATOM 0 HA PHE A 40 -0.632 -3.310 2.885 1.00 0.00 H new ATOM 0 HB2 PHE A 40 0.034 -0.414 2.245 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -1.311 -1.001 3.202 1.00 0.00 H new ATOM 0 HD1 PHE A 40 2.411 -0.847 3.130 1.00 0.00 H new ATOM 0 HD2 PHE A 40 -1.082 -1.303 5.525 1.00 0.00 H new ATOM 0 HE1 PHE A 40 3.782 -0.675 5.160 1.00 0.00 H new ATOM 0 HE2 PHE A 40 0.287 -1.132 7.558 1.00 0.00 H new ATOM 0 HZ PHE A 40 2.723 -0.816 7.379 1.00 0.00 H new ATOM 554 N HIS A 41 -2.176 -2.910 0.941 1.00 0.00 N ATOM 555 CA HIS A 41 -2.995 -2.921 -0.266 1.00 0.00 C ATOM 556 C HIS A 41 -2.970 -1.559 -0.951 1.00 0.00 C ATOM 557 O HIS A 41 -3.107 -0.523 -0.300 1.00 0.00 O ATOM 558 CB HIS A 41 -4.435 -3.309 0.073 1.00 0.00 C ATOM 559 CG HIS A 41 -4.612 -4.770 0.350 1.00 0.00 C ATOM 560 ND1 HIS A 41 -5.354 -5.251 1.408 1.00 0.00 N ATOM 561 CD2 HIS A 41 -4.140 -5.858 -0.303 1.00 0.00 C ATOM 562 CE1 HIS A 41 -5.329 -6.572 1.395 1.00 0.00 C ATOM 563 NE2 HIS A 41 -4.600 -6.965 0.367 1.00 0.00 N ATOM 0 H HIS A 41 -2.659 -3.227 1.781 1.00 0.00 H new ATOM 0 HA HIS A 41 -2.580 -3.660 -0.951 1.00 0.00 H new ATOM 0 HB2 HIS A 41 -4.760 -2.740 0.944 1.00 0.00 H new ATOM 0 HB3 HIS A 41 -5.084 -3.023 -0.755 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -3.518 -5.856 -1.186 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -5.821 -7.220 2.105 1.00 0.00 H new ATOM 0 HE2 HIS A 41 -4.409 -7.934 0.112 1.00 0.00 H new ATOM 571 N ASP A 42 -2.795 -1.568 -2.268 1.00 0.00 N ATOM 572 CA ASP A 42 -2.752 -0.332 -3.042 1.00 0.00 C ATOM 573 C ASP A 42 -4.060 0.441 -2.904 1.00 0.00 C ATOM 574 O ASP A 42 -4.166 1.585 -3.345 1.00 0.00 O ATOM 575 CB ASP A 42 -2.480 -0.638 -4.516 1.00 0.00 C ATOM 576 CG ASP A 42 -2.519 0.605 -5.382 1.00 0.00 C ATOM 577 OD1 ASP A 42 -1.580 1.424 -5.287 1.00 0.00 O ATOM 578 OD2 ASP A 42 -3.488 0.761 -6.154 1.00 0.00 O ATOM 0 H ASP A 42 -2.681 -2.417 -2.822 1.00 0.00 H new ATOM 0 HA ASP A 42 -1.943 0.285 -2.651 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -1.504 -1.113 -4.611 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -3.219 -1.353 -4.878 1.00 0.00 H new ATOM 583 N SER A 43 -5.054 -0.193 -2.289 1.00 0.00 N ATOM 584 CA SER A 43 -6.356 0.434 -2.097 1.00 0.00 C ATOM 585 C SER A 43 -6.589 0.762 -0.625 1.00 0.00 C ATOM 586 O SER A 43 -7.590 1.384 -0.266 1.00 0.00 O ATOM 587 CB SER A 43 -7.468 -0.484 -2.609 1.00 0.00 C ATOM 588 OG SER A 43 -8.743 0.103 -2.415 1.00 0.00 O ATOM 0 H SER A 43 -4.982 -1.140 -1.916 1.00 0.00 H new ATOM 0 HA SER A 43 -6.372 1.364 -2.665 1.00 0.00 H new ATOM 0 HB2 SER A 43 -7.316 -0.689 -3.669 1.00 0.00 H new ATOM 0 HB3 SER A 43 -7.422 -1.441 -2.090 1.00 0.00 H new ATOM 0 HG SER A 43 -8.727 0.660 -1.609 1.00 0.00 H new ATOM 594 N CYS A 44 -5.659 0.339 0.224 1.00 0.00 N ATOM 595 CA CYS A 44 -5.761 0.586 1.657 1.00 0.00 C ATOM 596 C CYS A 44 -4.739 1.628 2.103 1.00 0.00 C ATOM 597 O CYS A 44 -4.997 2.412 3.016 1.00 0.00 O ATOM 598 CB CYS A 44 -5.552 -0.715 2.436 1.00 0.00 C ATOM 599 SG CYS A 44 -6.875 -1.945 2.196 1.00 0.00 S ATOM 0 H CYS A 44 -4.825 -0.177 -0.056 1.00 0.00 H new ATOM 0 HA CYS A 44 -6.760 0.970 1.864 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -4.601 -1.156 2.137 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -5.475 -0.482 3.498 1.00 0.00 H new ATOM 0 HG CYS A 44 -6.349 -3.096 1.898 1.00 0.00 H new ATOM 604 N ILE A 45 -3.581 1.629 1.453 1.00 0.00 N ATOM 605 CA ILE A 45 -2.522 2.575 1.781 1.00 0.00 C ATOM 606 C ILE A 45 -2.701 3.886 1.023 1.00 0.00 C ATOM 607 O ILE A 45 -2.585 4.969 1.597 1.00 0.00 O ATOM 608 CB ILE A 45 -1.131 1.996 1.463 1.00 0.00 C ATOM 609 CG1 ILE A 45 -0.085 2.564 2.425 1.00 0.00 C ATOM 610 CG2 ILE A 45 -0.750 2.296 0.021 1.00 0.00 C ATOM 611 CD1 ILE A 45 -0.444 2.383 3.883 1.00 0.00 C ATOM 0 H ILE A 45 -3.352 0.985 0.696 1.00 0.00 H new ATOM 0 HA ILE A 45 -2.590 2.766 2.852 1.00 0.00 H new ATOM 0 HB ILE A 45 -1.166 0.914 1.592 1.00 0.00 H new ATOM 0 HG12 ILE A 45 0.874 2.082 2.233 1.00 0.00 H new ATOM 0 HG13 ILE A 45 0.046 3.627 2.221 1.00 0.00 H new ATOM 0 HG21 ILE A 45 0.236 1.881 -0.189 1.00 0.00 H new ATOM 0 HG22 ILE A 45 -1.483 1.848 -0.650 1.00 0.00 H new ATOM 0 HG23 ILE A 45 -0.729 3.375 -0.133 1.00 0.00 H new ATOM 0 HD11 ILE A 45 0.342 2.809 4.507 1.00 0.00 H new ATOM 0 HD12 ILE A 45 -1.387 2.889 4.091 1.00 0.00 H new ATOM 0 HD13 ILE A 45 -0.546 1.320 4.103 1.00 0.00 H new ATOM 623 N VAL A 46 -2.985 3.780 -0.272 1.00 0.00 N ATOM 624 CA VAL A 46 -3.183 4.957 -1.109 1.00 0.00 C ATOM 625 C VAL A 46 -4.045 5.996 -0.402 1.00 0.00 C ATOM 626 O VAL A 46 -3.641 7.142 -0.201 1.00 0.00 O ATOM 627 CB VAL A 46 -3.843 4.586 -2.451 1.00 0.00 C ATOM 628 CG1 VAL A 46 -4.743 5.713 -2.933 1.00 0.00 C ATOM 629 CG2 VAL A 46 -2.783 4.256 -3.492 1.00 0.00 C ATOM 0 H VAL A 46 -3.083 2.891 -0.763 1.00 0.00 H new ATOM 0 HA VAL A 46 -2.196 5.378 -1.301 1.00 0.00 H new ATOM 0 HB VAL A 46 -4.460 3.700 -2.300 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -5.200 5.433 -3.882 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -5.523 5.897 -2.194 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -4.151 6.618 -3.069 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -3.266 3.996 -4.434 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -2.138 5.122 -3.642 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -2.184 3.413 -3.147 1.00 0.00 H new ATOM 639 N PRO A 47 -5.263 5.590 -0.014 1.00 0.00 N ATOM 640 CA PRO A 47 -6.208 6.471 0.678 1.00 0.00 C ATOM 641 C PRO A 47 -5.759 6.802 2.097 1.00 0.00 C ATOM 642 O PRO A 47 -6.334 7.671 2.754 1.00 0.00 O ATOM 643 CB PRO A 47 -7.502 5.653 0.704 1.00 0.00 C ATOM 644 CG PRO A 47 -7.055 4.234 0.624 1.00 0.00 C ATOM 645 CD PRO A 47 -5.811 4.239 -0.221 1.00 0.00 C ATOM 0 HA PRO A 47 -6.307 7.435 0.179 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -8.069 5.838 1.616 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -8.151 5.912 -0.133 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -6.851 3.833 1.617 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -7.827 3.606 0.179 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -5.108 3.468 0.094 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -6.038 4.054 -1.271 1.00 0.00 H new ATOM 653 N TRP A 48 -4.730 6.105 2.565 1.00 0.00 N ATOM 654 CA TRP A 48 -4.204 6.326 3.907 1.00 0.00 C ATOM 655 C TRP A 48 -3.123 7.401 3.898 1.00 0.00 C ATOM 656 O TRP A 48 -3.244 8.423 4.574 1.00 0.00 O ATOM 657 CB TRP A 48 -3.640 5.023 4.477 1.00 0.00 C ATOM 658 CG TRP A 48 -2.949 5.201 5.795 1.00 0.00 C ATOM 659 CD1 TRP A 48 -1.616 5.413 5.999 1.00 0.00 C ATOM 660 CD2 TRP A 48 -3.557 5.180 7.091 1.00 0.00 C ATOM 661 NE1 TRP A 48 -1.358 5.526 7.344 1.00 0.00 N ATOM 662 CE2 TRP A 48 -2.533 5.387 8.035 1.00 0.00 C ATOM 663 CE3 TRP A 48 -4.868 5.009 7.545 1.00 0.00 C ATOM 664 CZ2 TRP A 48 -2.780 5.426 9.405 1.00 0.00 C ATOM 665 CZ3 TRP A 48 -5.111 5.048 8.905 1.00 0.00 C ATOM 666 CH2 TRP A 48 -4.072 5.255 9.822 1.00 0.00 C ATOM 0 H TRP A 48 -4.243 5.382 2.035 1.00 0.00 H new ATOM 0 HA TRP A 48 -5.024 6.667 4.540 1.00 0.00 H new ATOM 0 HB2 TRP A 48 -4.452 4.305 4.594 1.00 0.00 H new ATOM 0 HB3 TRP A 48 -2.938 4.596 3.761 1.00 0.00 H new ATOM 0 HD1 TRP A 48 -0.873 5.482 5.218 1.00 0.00 H new ATOM 0 HE1 TRP A 48 -0.441 5.687 7.760 1.00 0.00 H new ATOM 0 HE3 TRP A 48 -5.676 4.849 6.846 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 -1.980 5.586 10.113 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 -6.120 4.917 9.267 1.00 0.00 H new ATOM 0 HH2 TRP A 48 -4.295 5.280 10.878 1.00 0.00 H new ATOM 677 N LEU A 49 -2.066 7.165 3.128 1.00 0.00 N ATOM 678 CA LEU A 49 -0.963 8.114 3.031 1.00 0.00 C ATOM 679 C LEU A 49 -1.467 9.495 2.626 1.00 0.00 C ATOM 680 O LEU A 49 -0.931 10.514 3.061 1.00 0.00 O ATOM 681 CB LEU A 49 0.073 7.620 2.020 1.00 0.00 C ATOM 682 CG LEU A 49 0.454 6.142 2.117 1.00 0.00 C ATOM 683 CD1 LEU A 49 1.447 5.775 1.026 1.00 0.00 C ATOM 684 CD2 LEU A 49 1.026 5.827 3.491 1.00 0.00 C ATOM 0 H LEU A 49 -1.950 6.324 2.562 1.00 0.00 H new ATOM 0 HA LEU A 49 -0.496 8.192 4.013 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -0.308 7.811 1.017 1.00 0.00 H new ATOM 0 HB3 LEU A 49 0.978 8.216 2.136 1.00 0.00 H new ATOM 0 HG LEU A 49 -0.446 5.544 1.976 1.00 0.00 H new ATOM 0 HD11 LEU A 49 1.707 4.720 1.110 1.00 0.00 H new ATOM 0 HD12 LEU A 49 1.000 5.962 0.049 1.00 0.00 H new ATOM 0 HD13 LEU A 49 2.347 6.380 1.135 1.00 0.00 H new ATOM 0 HD21 LEU A 49 1.291 4.771 3.541 1.00 0.00 H new ATOM 0 HD22 LEU A 49 1.916 6.433 3.663 1.00 0.00 H new ATOM 0 HD23 LEU A 49 0.282 6.051 4.255 1.00 0.00 H new ATOM 696 N GLU A 50 -2.502 9.521 1.792 1.00 0.00 N ATOM 697 CA GLU A 50 -3.080 10.777 1.329 1.00 0.00 C ATOM 698 C GLU A 50 -3.805 11.493 2.465 1.00 0.00 C ATOM 699 O GLU A 50 -4.347 12.582 2.279 1.00 0.00 O ATOM 700 CB GLU A 50 -4.046 10.524 0.171 1.00 0.00 C ATOM 701 CG GLU A 50 -3.353 10.177 -1.136 1.00 0.00 C ATOM 702 CD GLU A 50 -4.297 10.205 -2.322 1.00 0.00 C ATOM 703 OE1 GLU A 50 -4.453 11.284 -2.931 1.00 0.00 O ATOM 704 OE2 GLU A 50 -4.879 9.147 -2.642 1.00 0.00 O ATOM 0 H GLU A 50 -2.957 8.686 1.423 1.00 0.00 H new ATOM 0 HA GLU A 50 -2.268 11.415 0.981 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -4.720 9.711 0.442 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -4.661 11.411 0.022 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -2.538 10.880 -1.308 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -2.907 9.186 -1.055 1.00 0.00 H new ATOM 711 N GLN A 51 -3.812 10.871 3.640 1.00 0.00 N ATOM 712 CA GLN A 51 -4.472 11.448 4.805 1.00 0.00 C ATOM 713 C GLN A 51 -3.500 11.578 5.973 1.00 0.00 C ATOM 714 O GLN A 51 -3.536 12.558 6.718 1.00 0.00 O ATOM 715 CB GLN A 51 -5.669 10.589 5.216 1.00 0.00 C ATOM 716 CG GLN A 51 -6.962 10.970 4.512 1.00 0.00 C ATOM 717 CD GLN A 51 -8.190 10.697 5.357 1.00 0.00 C ATOM 718 OE1 GLN A 51 -8.167 9.849 6.250 1.00 0.00 O ATOM 719 NE2 GLN A 51 -9.271 11.416 5.080 1.00 0.00 N ATOM 0 H GLN A 51 -3.368 9.968 3.810 1.00 0.00 H new ATOM 0 HA GLN A 51 -4.823 12.444 4.536 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -5.445 9.543 5.005 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -5.813 10.673 6.293 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -6.932 12.028 4.253 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -7.039 10.415 3.577 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -9.245 12.108 4.331 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -10.127 11.276 5.616 1.00 0.00 H new ATOM 728 N HIS A 52 -2.631 10.584 6.127 1.00 0.00 N ATOM 729 CA HIS A 52 -1.648 10.588 7.205 1.00 0.00 C ATOM 730 C HIS A 52 -0.236 10.753 6.651 1.00 0.00 C ATOM 731 O HIS A 52 0.654 11.256 7.337 1.00 0.00 O ATOM 732 CB HIS A 52 -1.743 9.294 8.014 1.00 0.00 C ATOM 733 CG HIS A 52 -3.148 8.902 8.355 1.00 0.00 C ATOM 734 ND1 HIS A 52 -3.718 9.142 9.587 1.00 0.00 N ATOM 735 CD2 HIS A 52 -4.099 8.285 7.615 1.00 0.00 C ATOM 736 CE1 HIS A 52 -4.959 8.688 9.592 1.00 0.00 C ATOM 737 NE2 HIS A 52 -5.215 8.163 8.407 1.00 0.00 N ATOM 0 H HIS A 52 -2.587 9.766 5.519 1.00 0.00 H new ATOM 0 HA HIS A 52 -1.864 11.433 7.859 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -1.276 8.487 7.449 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -1.173 9.409 8.936 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -3.999 7.951 6.593 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -5.647 8.738 10.423 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -6.098 7.736 8.126 1.00 0.00 H new ATOM 745 N ASP A 53 -0.039 10.327 5.409 1.00 0.00 N ATOM 746 CA ASP A 53 1.265 10.428 4.764 1.00 0.00 C ATOM 747 C ASP A 53 2.319 9.650 5.544 1.00 0.00 C ATOM 748 O ASP A 53 3.482 10.051 5.606 1.00 0.00 O ATOM 749 CB ASP A 53 1.683 11.894 4.638 1.00 0.00 C ATOM 750 CG ASP A 53 0.692 12.712 3.834 1.00 0.00 C ATOM 751 OD1 ASP A 53 -0.469 12.838 4.275 1.00 0.00 O ATOM 752 OD2 ASP A 53 1.078 13.226 2.763 1.00 0.00 O ATOM 0 H ASP A 53 -0.765 9.908 4.828 1.00 0.00 H new ATOM 0 HA ASP A 53 1.184 9.995 3.767 1.00 0.00 H new ATOM 0 HB2 ASP A 53 1.784 12.327 5.633 1.00 0.00 H new ATOM 0 HB3 ASP A 53 2.664 11.950 4.165 1.00 0.00 H new ATOM 757 N SER A 54 1.905 8.536 6.139 1.00 0.00 N ATOM 758 CA SER A 54 2.813 7.704 6.920 1.00 0.00 C ATOM 759 C SER A 54 2.329 6.257 6.957 1.00 0.00 C ATOM 760 O SER A 54 1.312 5.915 6.353 1.00 0.00 O ATOM 761 CB SER A 54 2.940 8.247 8.345 1.00 0.00 C ATOM 762 OG SER A 54 3.079 9.658 8.341 1.00 0.00 O ATOM 0 H SER A 54 0.947 8.189 6.095 1.00 0.00 H new ATOM 0 HA SER A 54 3.791 7.730 6.440 1.00 0.00 H new ATOM 0 HB2 SER A 54 2.061 7.966 8.925 1.00 0.00 H new ATOM 0 HB3 SER A 54 3.802 7.795 8.835 1.00 0.00 H new ATOM 0 HG SER A 54 3.157 9.982 9.263 1.00 0.00 H new ATOM 768 N CYS A 55 3.065 5.412 7.671 1.00 0.00 N ATOM 769 CA CYS A 55 2.712 4.002 7.787 1.00 0.00 C ATOM 770 C CYS A 55 1.615 3.800 8.828 1.00 0.00 C ATOM 771 O CYS A 55 1.719 4.243 9.972 1.00 0.00 O ATOM 772 CB CYS A 55 3.945 3.176 8.163 1.00 0.00 C ATOM 773 SG CYS A 55 3.619 1.393 8.341 1.00 0.00 S ATOM 0 H CYS A 55 3.909 5.679 8.178 1.00 0.00 H new ATOM 0 HA CYS A 55 2.338 3.666 6.820 1.00 0.00 H new ATOM 0 HB2 CYS A 55 4.712 3.320 7.402 1.00 0.00 H new ATOM 0 HB3 CYS A 55 4.351 3.556 9.100 1.00 0.00 H new ATOM 0 HG CYS A 55 2.974 0.963 7.297 1.00 0.00 H new ATOM 778 N PRO A 56 0.535 3.114 8.423 1.00 0.00 N ATOM 779 CA PRO A 56 -0.602 2.836 9.305 1.00 0.00 C ATOM 780 C PRO A 56 -0.256 1.835 10.401 1.00 0.00 C ATOM 781 O PRO A 56 -1.115 1.438 11.188 1.00 0.00 O ATOM 782 CB PRO A 56 -1.651 2.249 8.357 1.00 0.00 C ATOM 783 CG PRO A 56 -0.864 1.672 7.232 1.00 0.00 C ATOM 784 CD PRO A 56 0.343 2.556 7.074 1.00 0.00 C ATOM 0 HA PRO A 56 -0.936 3.730 9.832 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -2.250 1.486 8.853 1.00 0.00 H new ATOM 0 HB3 PRO A 56 -2.340 3.017 8.005 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -0.570 0.645 7.448 1.00 0.00 H new ATOM 0 HG3 PRO A 56 -1.453 1.649 6.315 1.00 0.00 H new ATOM 0 HD2 PRO A 56 1.215 1.991 6.745 1.00 0.00 H new ATOM 0 HD3 PRO A 56 0.174 3.339 6.335 1.00 0.00 H new ATOM 792 N VAL A 57 1.010 1.430 10.448 1.00 0.00 N ATOM 793 CA VAL A 57 1.471 0.476 11.449 1.00 0.00 C ATOM 794 C VAL A 57 2.516 1.102 12.365 1.00 0.00 C ATOM 795 O VAL A 57 2.261 1.340 13.546 1.00 0.00 O ATOM 796 CB VAL A 57 2.068 -0.783 10.792 1.00 0.00 C ATOM 797 CG1 VAL A 57 2.602 -1.736 11.851 1.00 0.00 C ATOM 798 CG2 VAL A 57 1.029 -1.471 9.919 1.00 0.00 C ATOM 0 H VAL A 57 1.734 1.748 9.804 1.00 0.00 H new ATOM 0 HA VAL A 57 0.600 0.191 12.039 1.00 0.00 H new ATOM 0 HB VAL A 57 2.901 -0.481 10.157 1.00 0.00 H new ATOM 0 HG11 VAL A 57 3.020 -2.619 11.368 1.00 0.00 H new ATOM 0 HG12 VAL A 57 3.379 -1.238 12.430 1.00 0.00 H new ATOM 0 HG13 VAL A 57 1.790 -2.035 12.514 1.00 0.00 H new ATOM 0 HG21 VAL A 57 1.467 -2.358 9.462 1.00 0.00 H new ATOM 0 HG22 VAL A 57 0.175 -1.762 10.531 1.00 0.00 H new ATOM 0 HG23 VAL A 57 0.699 -0.786 9.138 1.00 0.00 H new ATOM 808 N CYS A 58 3.696 1.367 11.813 1.00 0.00 N ATOM 809 CA CYS A 58 4.782 1.966 12.579 1.00 0.00 C ATOM 810 C CYS A 58 4.769 3.486 12.444 1.00 0.00 C ATOM 811 O CYS A 58 5.379 4.196 13.243 1.00 0.00 O ATOM 812 CB CYS A 58 6.129 1.413 12.111 1.00 0.00 C ATOM 813 SG CYS A 58 6.580 1.892 10.412 1.00 0.00 S ATOM 0 H CYS A 58 3.924 1.176 10.837 1.00 0.00 H new ATOM 0 HA CYS A 58 4.637 1.711 13.629 1.00 0.00 H new ATOM 0 HB2 CYS A 58 6.907 1.756 12.793 1.00 0.00 H new ATOM 0 HB3 CYS A 58 6.106 0.325 12.176 1.00 0.00 H new ATOM 0 HG CYS A 58 5.582 1.651 9.614 1.00 0.00 H new ATOM 818 N ARG A 59 4.069 3.978 11.427 1.00 0.00 N ATOM 819 CA ARG A 59 3.977 5.413 11.186 1.00 0.00 C ATOM 820 C ARG A 59 5.361 6.018 10.973 1.00 0.00 C ATOM 821 O ARG A 59 5.720 7.013 11.604 1.00 0.00 O ATOM 822 CB ARG A 59 3.281 6.105 12.360 1.00 0.00 C ATOM 823 CG ARG A 59 1.789 5.821 12.437 1.00 0.00 C ATOM 824 CD ARG A 59 1.513 4.464 13.065 1.00 0.00 C ATOM 825 NE ARG A 59 1.612 4.505 14.522 1.00 0.00 N ATOM 826 CZ ARG A 59 0.996 3.645 15.325 1.00 0.00 C ATOM 827 NH1 ARG A 59 0.241 2.681 14.816 1.00 0.00 N ATOM 828 NH2 ARG A 59 1.136 3.747 16.641 1.00 0.00 N ATOM 0 H ARG A 59 3.557 3.404 10.757 1.00 0.00 H new ATOM 0 HA ARG A 59 3.389 5.567 10.281 1.00 0.00 H new ATOM 0 HB2 ARG A 59 3.752 5.786 13.290 1.00 0.00 H new ATOM 0 HB3 ARG A 59 3.434 7.181 12.279 1.00 0.00 H new ATOM 0 HG2 ARG A 59 1.299 6.600 13.021 1.00 0.00 H new ATOM 0 HG3 ARG A 59 1.359 5.854 11.436 1.00 0.00 H new ATOM 0 HD2 ARG A 59 0.516 4.128 12.779 1.00 0.00 H new ATOM 0 HD3 ARG A 59 2.221 3.733 12.674 1.00 0.00 H new ATOM 0 HE ARG A 59 2.186 5.234 14.946 1.00 0.00 H new ATOM 0 HH11 ARG A 59 0.132 2.598 13.805 1.00 0.00 H new ATOM 0 HH12 ARG A 59 -0.231 2.022 15.435 1.00 0.00 H new ATOM 0 HH21 ARG A 59 1.717 4.486 17.036 1.00 0.00 H new ATOM 0 HH22 ARG A 59 0.663 3.086 17.257 1.00 0.00 H new ATOM 842 N LYS A 60 6.136 5.411 10.081 1.00 0.00 N ATOM 843 CA LYS A 60 7.481 5.889 9.783 1.00 0.00 C ATOM 844 C LYS A 60 7.438 7.056 8.802 1.00 0.00 C ATOM 845 O LYS A 60 6.804 6.973 7.750 1.00 0.00 O ATOM 846 CB LYS A 60 8.332 4.755 9.207 1.00 0.00 C ATOM 847 CG LYS A 60 9.823 5.044 9.226 1.00 0.00 C ATOM 848 CD LYS A 60 10.473 4.534 10.501 1.00 0.00 C ATOM 849 CE LYS A 60 11.646 5.408 10.916 1.00 0.00 C ATOM 850 NZ LYS A 60 12.879 5.085 10.147 1.00 0.00 N ATOM 0 H LYS A 60 5.855 4.586 9.551 1.00 0.00 H new ATOM 0 HA LYS A 60 7.931 6.235 10.713 1.00 0.00 H new ATOM 0 HB2 LYS A 60 8.140 3.844 9.773 1.00 0.00 H new ATOM 0 HB3 LYS A 60 8.020 4.564 8.180 1.00 0.00 H new ATOM 0 HG2 LYS A 60 10.296 4.576 8.363 1.00 0.00 H new ATOM 0 HG3 LYS A 60 9.988 6.118 9.137 1.00 0.00 H new ATOM 0 HD2 LYS A 60 9.735 4.509 11.302 1.00 0.00 H new ATOM 0 HD3 LYS A 60 10.816 3.510 10.352 1.00 0.00 H new ATOM 0 HE2 LYS A 60 11.389 6.456 10.765 1.00 0.00 H new ATOM 0 HE3 LYS A 60 11.838 5.277 11.981 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 13.655 5.703 10.460 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 13.140 4.092 10.310 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 12.705 5.235 9.133 1.00 0.00 H new ATOM 864 N SER A 61 8.119 8.143 9.152 1.00 0.00 N ATOM 865 CA SER A 61 8.157 9.328 8.303 1.00 0.00 C ATOM 866 C SER A 61 8.648 8.977 6.902 1.00 0.00 C ATOM 867 O SER A 61 9.825 8.673 6.702 1.00 0.00 O ATOM 868 CB SER A 61 9.062 10.395 8.920 1.00 0.00 C ATOM 869 OG SER A 61 9.251 11.481 8.030 1.00 0.00 O ATOM 0 H SER A 61 8.652 8.227 10.018 1.00 0.00 H new ATOM 0 HA SER A 61 7.144 9.722 8.226 1.00 0.00 H new ATOM 0 HB2 SER A 61 8.622 10.755 9.850 1.00 0.00 H new ATOM 0 HB3 SER A 61 10.027 9.956 9.173 1.00 0.00 H new ATOM 0 HG SER A 61 9.832 12.150 8.449 1.00 0.00 H new ATOM 875 N LEU A 62 7.738 9.020 5.935 1.00 0.00 N ATOM 876 CA LEU A 62 8.077 8.707 4.551 1.00 0.00 C ATOM 877 C LEU A 62 8.750 9.896 3.872 1.00 0.00 C ATOM 878 O LEU A 62 9.350 9.759 2.806 1.00 0.00 O ATOM 879 CB LEU A 62 6.821 8.306 3.776 1.00 0.00 C ATOM 880 CG LEU A 62 5.935 7.248 4.434 1.00 0.00 C ATOM 881 CD1 LEU A 62 4.663 7.039 3.627 1.00 0.00 C ATOM 882 CD2 LEU A 62 6.693 5.938 4.588 1.00 0.00 C ATOM 0 H LEU A 62 6.760 9.268 6.084 1.00 0.00 H new ATOM 0 HA LEU A 62 8.777 7.871 4.555 1.00 0.00 H new ATOM 0 HB2 LEU A 62 6.221 9.200 3.608 1.00 0.00 H new ATOM 0 HB3 LEU A 62 7.125 7.938 2.796 1.00 0.00 H new ATOM 0 HG LEU A 62 5.656 7.602 5.427 1.00 0.00 H new ATOM 0 HD11 LEU A 62 4.045 6.282 4.111 1.00 0.00 H new ATOM 0 HD12 LEU A 62 4.110 7.977 3.570 1.00 0.00 H new ATOM 0 HD13 LEU A 62 4.921 6.708 2.621 1.00 0.00 H new ATOM 0 HD21 LEU A 62 6.047 5.197 5.058 1.00 0.00 H new ATOM 0 HD22 LEU A 62 7.003 5.579 3.606 1.00 0.00 H new ATOM 0 HD23 LEU A 62 7.574 6.098 5.210 1.00 0.00 H new