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 107:sc= -0.105 USER MOD Set 1.2: A 38 HIS : no HD1:sc= 0.618 K(o=-2.1,f=-5.8) USER MOD Set 1.3: A 55 CYS SG : rot 46:sc= 0.113 USER MOD Set 1.4: A 58 CYS SG : rot -53:sc= -2.72! USER MOD Set 2.1: A 18 CYS SG : rot -168:sc= -2.74! USER MOD Set 2.2: A 21 CYS SG : rot -44:sc= 0.945 USER MOD Set 2.3: A 41 HIS : no HD1:sc= -4.93! C(o=-8!,f=-16!) USER MOD Set 2.4: A 44 CYS SG : rot 130:sc= -1.27 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= -1.39 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= -0.0354 K(o=-0.035,f=-0.59) USER MOD Single : A 37 ASN : amide:sc= -3.45! C(o=-3.4!,f=-2.8!) USER MOD Single : A 43 SER OG : rot -25:sc= 0.534! USER MOD Single : A 51 GLN : amide:sc= -0.0487 K(o=-0.049,f=-0.85) USER MOD Single : A 52 HIS : no HD1:sc= -0.731 K(o=-0.73,f=-0.13) USER MOD Single : A 54 SER OG : rot 71:sc= 0.205 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 2.620 -15.654 0.659 1.00 0.00 N ATOM 144 CA GLY A 13 1.548 -15.287 1.566 1.00 0.00 C ATOM 145 C GLY A 13 1.841 -15.682 3.000 1.00 0.00 C ATOM 146 O GLY A 13 0.984 -16.239 3.685 1.00 0.00 O ATOM 0 HA2 GLY A 13 1.386 -14.210 1.515 1.00 0.00 H new ATOM 0 HA3 GLY A 13 0.623 -15.765 1.243 1.00 0.00 H new ATOM 150 N SER A 14 3.057 -15.395 3.455 1.00 0.00 N ATOM 151 CA SER A 14 3.462 -15.729 4.815 1.00 0.00 C ATOM 152 C SER A 14 3.163 -14.577 5.770 1.00 0.00 C ATOM 153 O SER A 14 3.913 -13.604 5.842 1.00 0.00 O ATOM 154 CB SER A 14 4.954 -16.066 4.857 1.00 0.00 C ATOM 155 OG SER A 14 5.216 -17.300 4.212 1.00 0.00 O ATOM 0 H SER A 14 3.778 -14.932 2.902 1.00 0.00 H new ATOM 0 HA SER A 14 2.890 -16.600 5.134 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.523 -15.272 4.374 1.00 0.00 H new ATOM 0 HB3 SER A 14 5.290 -16.115 5.893 1.00 0.00 H new ATOM 0 HG SER A 14 6.176 -17.492 4.251 1.00 0.00 H new ATOM 161 N GLY A 15 2.059 -14.695 6.502 1.00 0.00 N ATOM 162 CA GLY A 15 1.679 -13.658 7.443 1.00 0.00 C ATOM 163 C GLY A 15 2.032 -12.269 6.949 1.00 0.00 C ATOM 164 O GLY A 15 2.676 -11.495 7.658 1.00 0.00 O ATOM 0 H GLY A 15 1.421 -15.490 6.460 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.606 -13.713 7.626 1.00 0.00 H new ATOM 0 HA3 GLY A 15 2.175 -13.838 8.397 1.00 0.00 H new ATOM 168 N LEU A 16 1.613 -11.952 5.729 1.00 0.00 N ATOM 169 CA LEU A 16 1.891 -10.647 5.139 1.00 0.00 C ATOM 170 C LEU A 16 0.597 -9.888 4.862 1.00 0.00 C ATOM 171 O LEU A 16 0.623 -8.744 4.411 1.00 0.00 O ATOM 172 CB LEU A 16 2.688 -10.810 3.844 1.00 0.00 C ATOM 173 CG LEU A 16 2.301 -11.998 2.962 1.00 0.00 C ATOM 174 CD1 LEU A 16 0.798 -12.023 2.729 1.00 0.00 C ATOM 175 CD2 LEU A 16 3.047 -11.945 1.637 1.00 0.00 C ATOM 0 H LEU A 16 1.079 -12.581 5.129 1.00 0.00 H new ATOM 0 HA LEU A 16 2.482 -10.072 5.852 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.580 -9.898 3.258 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.744 -10.902 4.100 1.00 0.00 H new ATOM 0 HG LEU A 16 2.583 -12.916 3.478 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.542 -12.875 2.099 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.283 -12.111 3.686 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.491 -11.101 2.235 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.759 -12.798 1.023 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.797 -11.021 1.115 1.00 0.00 H new ATOM 0 HD23 LEU A 16 4.121 -11.978 1.822 1.00 0.00 H new ATOM 187 N GLU A 17 -0.532 -10.534 5.137 1.00 0.00 N ATOM 188 CA GLU A 17 -1.835 -9.918 4.918 1.00 0.00 C ATOM 189 C GLU A 17 -1.802 -8.433 5.269 1.00 0.00 C ATOM 190 O GLU A 17 -1.170 -8.029 6.245 1.00 0.00 O ATOM 191 CB GLU A 17 -2.905 -10.627 5.751 1.00 0.00 C ATOM 192 CG GLU A 17 -2.617 -10.621 7.243 1.00 0.00 C ATOM 193 CD GLU A 17 -3.394 -11.687 7.992 1.00 0.00 C ATOM 194 OE1 GLU A 17 -4.586 -11.884 7.675 1.00 0.00 O ATOM 195 OE2 GLU A 17 -2.810 -12.324 8.893 1.00 0.00 O ATOM 0 H GLU A 17 -0.570 -11.482 5.511 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.082 -10.018 3.861 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.868 -10.148 5.573 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -2.994 -11.659 5.411 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -1.550 -10.774 7.404 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.864 -9.642 7.653 1.00 0.00 H new ATOM 202 N CYS A 18 -2.486 -7.626 4.465 1.00 0.00 N ATOM 203 CA CYS A 18 -2.535 -6.186 4.688 1.00 0.00 C ATOM 204 C CYS A 18 -3.041 -5.870 6.093 1.00 0.00 C ATOM 205 O CYS A 18 -4.090 -6.348 6.524 1.00 0.00 O ATOM 206 CB CYS A 18 -3.436 -5.518 3.648 1.00 0.00 C ATOM 207 SG CYS A 18 -4.089 -3.897 4.161 1.00 0.00 S ATOM 0 H CYS A 18 -3.014 -7.945 3.653 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.523 -5.794 4.588 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.874 -5.395 2.722 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.272 -6.181 3.428 1.00 0.00 H new ATOM 0 HG CYS A 18 -5.023 -3.525 3.337 1.00 0.00 H new ATOM 212 N PRO A 19 -2.278 -5.045 6.825 1.00 0.00 N ATOM 213 CA PRO A 19 -2.628 -4.646 8.191 1.00 0.00 C ATOM 214 C PRO A 19 -3.839 -3.721 8.232 1.00 0.00 C ATOM 215 O PRO A 19 -4.614 -3.737 9.188 1.00 0.00 O ATOM 216 CB PRO A 19 -1.377 -3.912 8.679 1.00 0.00 C ATOM 217 CG PRO A 19 -0.722 -3.413 7.436 1.00 0.00 C ATOM 218 CD PRO A 19 -1.014 -4.438 6.375 1.00 0.00 C ATOM 0 HA PRO A 19 -2.903 -5.502 8.807 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -1.635 -3.091 9.348 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -0.717 -4.579 9.234 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -1.114 -2.436 7.153 1.00 0.00 H new ATOM 0 HG3 PRO A 19 0.352 -3.296 7.581 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -1.116 -3.980 5.391 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -0.217 -5.178 6.301 1.00 0.00 H new ATOM 226 N VAL A 20 -3.996 -2.913 7.188 1.00 0.00 N ATOM 227 CA VAL A 20 -5.115 -1.981 7.104 1.00 0.00 C ATOM 228 C VAL A 20 -6.443 -2.694 7.331 1.00 0.00 C ATOM 229 O VAL A 20 -7.263 -2.260 8.141 1.00 0.00 O ATOM 230 CB VAL A 20 -5.153 -1.272 5.737 1.00 0.00 C ATOM 231 CG1 VAL A 20 -6.075 -0.063 5.788 1.00 0.00 C ATOM 232 CG2 VAL A 20 -3.751 -0.866 5.309 1.00 0.00 C ATOM 0 H VAL A 20 -3.363 -2.885 6.389 1.00 0.00 H new ATOM 0 HA VAL A 20 -4.967 -1.238 7.887 1.00 0.00 H new ATOM 0 HB VAL A 20 -5.547 -1.968 4.997 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -6.089 0.425 4.814 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -7.084 -0.385 6.047 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -5.714 0.639 6.540 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -3.796 -0.367 4.341 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -3.327 -0.187 6.049 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -3.123 -1.754 5.230 1.00 0.00 H new ATOM 242 N CYS A 21 -6.649 -3.792 6.612 1.00 0.00 N ATOM 243 CA CYS A 21 -7.878 -4.567 6.734 1.00 0.00 C ATOM 244 C CYS A 21 -7.616 -5.893 7.444 1.00 0.00 C ATOM 245 O CYS A 21 -8.534 -6.514 7.981 1.00 0.00 O ATOM 246 CB CYS A 21 -8.482 -4.826 5.353 1.00 0.00 C ATOM 247 SG CYS A 21 -7.287 -5.442 4.123 1.00 0.00 S ATOM 0 H CYS A 21 -5.980 -4.165 5.938 1.00 0.00 H new ATOM 0 HA CYS A 21 -8.585 -3.989 7.329 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -9.291 -5.550 5.452 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -8.925 -3.901 4.983 1.00 0.00 H new ATOM 0 HG CYS A 21 -6.188 -4.752 4.202 1.00 0.00 H new ATOM 252 N LYS A 22 -6.358 -6.321 7.442 1.00 0.00 N ATOM 253 CA LYS A 22 -5.974 -7.571 8.086 1.00 0.00 C ATOM 254 C LYS A 22 -6.622 -8.763 7.390 1.00 0.00 C ATOM 255 O LYS A 22 -7.065 -9.708 8.043 1.00 0.00 O ATOM 256 CB LYS A 22 -6.372 -7.551 9.564 1.00 0.00 C ATOM 257 CG LYS A 22 -5.874 -6.326 10.311 1.00 0.00 C ATOM 258 CD LYS A 22 -4.498 -6.560 10.912 1.00 0.00 C ATOM 259 CE LYS A 22 -3.951 -5.298 11.561 1.00 0.00 C ATOM 260 NZ LYS A 22 -2.988 -5.609 12.653 1.00 0.00 N ATOM 0 H LYS A 22 -5.587 -5.820 7.001 1.00 0.00 H new ATOM 0 HA LYS A 22 -4.891 -7.672 8.009 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -7.458 -7.596 9.640 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.982 -8.446 10.049 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -5.835 -5.475 9.631 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -6.579 -6.070 11.102 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -4.555 -7.357 11.654 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -3.813 -6.897 10.134 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -3.458 -4.685 10.806 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.776 -4.709 11.961 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -2.638 -4.723 13.070 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -3.464 -6.172 13.386 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -2.188 -6.150 12.267 1.00 0.00 H new ATOM 274 N GLU A 23 -6.673 -8.712 6.063 1.00 0.00 N ATOM 275 CA GLU A 23 -7.266 -9.790 5.280 1.00 0.00 C ATOM 276 C GLU A 23 -6.186 -10.660 4.645 1.00 0.00 C ATOM 277 O GLU A 23 -5.808 -11.697 5.191 1.00 0.00 O ATOM 278 CB GLU A 23 -8.180 -9.217 4.194 1.00 0.00 C ATOM 279 CG GLU A 23 -9.418 -8.528 4.741 1.00 0.00 C ATOM 280 CD GLU A 23 -10.596 -9.471 4.883 1.00 0.00 C ATOM 281 OE1 GLU A 23 -10.492 -10.435 5.670 1.00 0.00 O ATOM 282 OE2 GLU A 23 -11.622 -9.246 4.207 1.00 0.00 O ATOM 0 H GLU A 23 -6.311 -7.937 5.508 1.00 0.00 H new ATOM 0 HA GLU A 23 -7.858 -10.411 5.953 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -7.614 -8.505 3.593 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -8.488 -10.023 3.528 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -9.187 -8.092 5.713 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -9.693 -7.706 4.080 1.00 0.00 H new ATOM 289 N ASP A 24 -5.693 -10.231 3.488 1.00 0.00 N ATOM 290 CA ASP A 24 -4.656 -10.970 2.777 1.00 0.00 C ATOM 291 C ASP A 24 -4.328 -10.302 1.446 1.00 0.00 C ATOM 292 O ASP A 24 -5.017 -9.374 1.019 1.00 0.00 O ATOM 293 CB ASP A 24 -5.099 -12.415 2.542 1.00 0.00 C ATOM 294 CG ASP A 24 -6.553 -12.513 2.123 1.00 0.00 C ATOM 295 OD1 ASP A 24 -7.060 -11.552 1.507 1.00 0.00 O ATOM 296 OD2 ASP A 24 -7.183 -13.552 2.410 1.00 0.00 O ATOM 0 H ASP A 24 -5.995 -9.375 3.023 1.00 0.00 H new ATOM 0 HA ASP A 24 -3.757 -10.970 3.394 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -4.471 -12.864 1.773 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -4.947 -12.992 3.454 1.00 0.00 H new ATOM 301 N TYR A 25 -3.274 -10.779 0.794 1.00 0.00 N ATOM 302 CA TYR A 25 -2.853 -10.225 -0.488 1.00 0.00 C ATOM 303 C TYR A 25 -3.296 -11.122 -1.640 1.00 0.00 C ATOM 304 O TYR A 25 -4.012 -12.102 -1.438 1.00 0.00 O ATOM 305 CB TYR A 25 -1.333 -10.051 -0.517 1.00 0.00 C ATOM 306 CG TYR A 25 -0.839 -8.900 0.329 1.00 0.00 C ATOM 307 CD1 TYR A 25 -1.493 -7.674 0.318 1.00 0.00 C ATOM 308 CD2 TYR A 25 0.282 -9.037 1.137 1.00 0.00 C ATOM 309 CE1 TYR A 25 -1.045 -6.619 1.089 1.00 0.00 C ATOM 310 CE2 TYR A 25 0.737 -7.988 1.912 1.00 0.00 C ATOM 311 CZ TYR A 25 0.070 -6.781 1.884 1.00 0.00 C ATOM 312 OH TYR A 25 0.521 -5.732 2.654 1.00 0.00 O ATOM 0 H TYR A 25 -2.695 -11.548 1.132 1.00 0.00 H new ATOM 0 HA TYR A 25 -3.326 -9.250 -0.608 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -0.864 -10.972 -0.172 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -1.013 -9.897 -1.548 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -2.366 -7.544 -0.304 1.00 0.00 H new ATOM 0 HD2 TYR A 25 0.807 -9.980 1.160 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -1.565 -5.673 1.069 1.00 0.00 H new ATOM 0 HE2 TYR A 25 1.610 -8.112 2.536 1.00 0.00 H new ATOM 0 HH TYR A 25 1.153 -6.066 3.324 1.00 0.00 H new ATOM 322 N ALA A 26 -2.863 -10.778 -2.848 1.00 0.00 N ATOM 323 CA ALA A 26 -3.212 -11.552 -4.034 1.00 0.00 C ATOM 324 C ALA A 26 -2.370 -11.130 -5.232 1.00 0.00 C ATOM 325 O ALA A 26 -2.244 -9.940 -5.528 1.00 0.00 O ATOM 326 CB ALA A 26 -4.693 -11.398 -4.347 1.00 0.00 C ATOM 0 H ALA A 26 -2.270 -9.969 -3.032 1.00 0.00 H new ATOM 0 HA ALA A 26 -3.002 -12.602 -3.828 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -4.940 -11.981 -5.234 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -5.282 -11.755 -3.503 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -4.919 -10.347 -4.529 1.00 0.00 H new ATOM 332 N LEU A 27 -1.794 -12.110 -5.919 1.00 0.00 N ATOM 333 CA LEU A 27 -0.962 -11.840 -7.087 1.00 0.00 C ATOM 334 C LEU A 27 -1.525 -10.679 -7.900 1.00 0.00 C ATOM 335 O LEU A 27 -0.801 -9.754 -8.265 1.00 0.00 O ATOM 336 CB LEU A 27 -0.858 -13.089 -7.963 1.00 0.00 C ATOM 337 CG LEU A 27 -0.503 -14.389 -7.240 1.00 0.00 C ATOM 338 CD1 LEU A 27 -1.764 -15.153 -6.866 1.00 0.00 C ATOM 339 CD2 LEU A 27 0.407 -15.249 -8.105 1.00 0.00 C ATOM 0 H LEU A 27 -1.888 -13.099 -5.688 1.00 0.00 H new ATOM 0 HA LEU A 27 0.033 -11.565 -6.738 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -1.810 -13.230 -8.475 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -0.107 -12.908 -8.732 1.00 0.00 H new ATOM 0 HG LEU A 27 0.031 -14.139 -6.323 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -1.492 -16.075 -6.352 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -2.380 -14.539 -6.208 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -2.325 -15.393 -7.769 1.00 0.00 H new ATOM 0 HD21 LEU A 27 0.649 -16.170 -7.575 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -0.101 -15.491 -9.039 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.325 -14.703 -8.322 1.00 0.00 H new ATOM 351 N GLY A 28 -2.824 -10.735 -8.180 1.00 0.00 N ATOM 352 CA GLY A 28 -3.463 -9.681 -8.947 1.00 0.00 C ATOM 353 C GLY A 28 -3.682 -8.422 -8.132 1.00 0.00 C ATOM 354 O GLY A 28 -3.727 -7.321 -8.679 1.00 0.00 O ATOM 0 H GLY A 28 -3.445 -11.491 -7.890 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -2.849 -9.445 -9.816 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -4.422 -10.039 -9.322 1.00 0.00 H new ATOM 358 N GLU A 29 -3.820 -8.585 -6.819 1.00 0.00 N ATOM 359 CA GLU A 29 -4.038 -7.452 -5.929 1.00 0.00 C ATOM 360 C GLU A 29 -2.814 -6.541 -5.897 1.00 0.00 C ATOM 361 O GLU A 29 -1.726 -6.959 -5.500 1.00 0.00 O ATOM 362 CB GLU A 29 -4.361 -7.940 -4.515 1.00 0.00 C ATOM 363 CG GLU A 29 -5.828 -8.276 -4.307 1.00 0.00 C ATOM 364 CD GLU A 29 -6.084 -8.980 -2.989 1.00 0.00 C ATOM 365 OE1 GLU A 29 -5.374 -8.677 -2.007 1.00 0.00 O ATOM 366 OE2 GLU A 29 -6.993 -9.834 -2.939 1.00 0.00 O ATOM 0 H GLU A 29 -3.785 -9.490 -6.350 1.00 0.00 H new ATOM 0 HA GLU A 29 -4.884 -6.881 -6.311 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -3.760 -8.824 -4.299 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -4.068 -7.172 -3.799 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -6.416 -7.359 -4.345 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -6.172 -8.909 -5.125 1.00 0.00 H new ATOM 373 N SER A 30 -3.000 -5.294 -6.319 1.00 0.00 N ATOM 374 CA SER A 30 -1.910 -4.325 -6.343 1.00 0.00 C ATOM 375 C SER A 30 -1.463 -3.975 -4.927 1.00 0.00 C ATOM 376 O SER A 30 -2.131 -3.219 -4.221 1.00 0.00 O ATOM 377 CB SER A 30 -2.344 -3.057 -7.081 1.00 0.00 C ATOM 378 OG SER A 30 -1.280 -2.125 -7.161 1.00 0.00 O ATOM 0 H SER A 30 -3.894 -4.931 -6.649 1.00 0.00 H new ATOM 0 HA SER A 30 -1.068 -4.774 -6.870 1.00 0.00 H new ATOM 0 HB2 SER A 30 -2.683 -3.314 -8.085 1.00 0.00 H new ATOM 0 HB3 SER A 30 -3.191 -2.604 -6.565 1.00 0.00 H new ATOM 0 HG SER A 30 -1.582 -1.324 -7.638 1.00 0.00 H new ATOM 384 N VAL A 31 -0.327 -4.531 -4.517 1.00 0.00 N ATOM 385 CA VAL A 31 0.212 -4.278 -3.187 1.00 0.00 C ATOM 386 C VAL A 31 1.304 -3.216 -3.229 1.00 0.00 C ATOM 387 O VAL A 31 2.015 -3.081 -4.225 1.00 0.00 O ATOM 388 CB VAL A 31 0.784 -5.563 -2.559 1.00 0.00 C ATOM 389 CG1 VAL A 31 -0.276 -6.271 -1.730 1.00 0.00 C ATOM 390 CG2 VAL A 31 1.332 -6.484 -3.639 1.00 0.00 C ATOM 0 H VAL A 31 0.238 -5.160 -5.088 1.00 0.00 H new ATOM 0 HA VAL A 31 -0.615 -3.920 -2.574 1.00 0.00 H new ATOM 0 HB VAL A 31 1.605 -5.289 -1.896 1.00 0.00 H new ATOM 0 HG11 VAL A 31 0.147 -7.176 -1.295 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -0.616 -5.610 -0.933 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -1.120 -6.535 -2.367 1.00 0.00 H new ATOM 0 HG21 VAL A 31 1.732 -7.387 -3.178 1.00 0.00 H new ATOM 0 HG22 VAL A 31 0.532 -6.753 -4.329 1.00 0.00 H new ATOM 0 HG23 VAL A 31 2.125 -5.973 -4.185 1.00 0.00 H new ATOM 400 N ARG A 32 1.433 -2.464 -2.141 1.00 0.00 N ATOM 401 CA ARG A 32 2.439 -1.412 -2.054 1.00 0.00 C ATOM 402 C ARG A 32 3.350 -1.630 -0.849 1.00 0.00 C ATOM 403 O ARG A 32 2.883 -1.945 0.245 1.00 0.00 O ATOM 404 CB ARG A 32 1.768 -0.041 -1.958 1.00 0.00 C ATOM 405 CG ARG A 32 2.575 0.979 -1.172 1.00 0.00 C ATOM 406 CD ARG A 32 2.373 2.386 -1.712 1.00 0.00 C ATOM 407 NE ARG A 32 3.198 3.366 -1.010 1.00 0.00 N ATOM 408 CZ ARG A 32 3.555 4.534 -1.532 1.00 0.00 C ATOM 409 NH1 ARG A 32 3.160 4.867 -2.753 1.00 0.00 N ATOM 410 NH2 ARG A 32 4.307 5.373 -0.831 1.00 0.00 N ATOM 0 H ARG A 32 0.854 -2.564 -1.307 1.00 0.00 H new ATOM 0 HA ARG A 32 3.046 -1.449 -2.959 1.00 0.00 H new ATOM 0 HB2 ARG A 32 1.597 0.341 -2.964 1.00 0.00 H new ATOM 0 HB3 ARG A 32 0.790 -0.157 -1.490 1.00 0.00 H new ATOM 0 HG2 ARG A 32 2.282 0.946 -0.123 1.00 0.00 H new ATOM 0 HG3 ARG A 32 3.633 0.720 -1.216 1.00 0.00 H new ATOM 0 HD2 ARG A 32 2.614 2.404 -2.775 1.00 0.00 H new ATOM 0 HD3 ARG A 32 1.323 2.663 -1.618 1.00 0.00 H new ATOM 0 HE ARG A 32 3.517 3.141 -0.068 1.00 0.00 H new ATOM 0 HH11 ARG A 32 2.580 4.226 -3.294 1.00 0.00 H new ATOM 0 HH12 ARG A 32 3.436 5.765 -3.151 1.00 0.00 H new ATOM 0 HH21 ARG A 32 4.611 5.121 0.109 1.00 0.00 H new ATOM 0 HH22 ARG A 32 4.581 6.270 -1.233 1.00 0.00 H new ATOM 424 N GLN A 33 4.652 -1.459 -1.059 1.00 0.00 N ATOM 425 CA GLN A 33 5.627 -1.638 0.009 1.00 0.00 C ATOM 426 C GLN A 33 6.097 -0.291 0.550 1.00 0.00 C ATOM 427 O GLN A 33 6.295 0.659 -0.209 1.00 0.00 O ATOM 428 CB GLN A 33 6.826 -2.444 -0.495 1.00 0.00 C ATOM 429 CG GLN A 33 7.766 -2.894 0.611 1.00 0.00 C ATOM 430 CD GLN A 33 8.392 -4.246 0.332 1.00 0.00 C ATOM 431 OE1 GLN A 33 8.492 -4.671 -0.819 1.00 0.00 O ATOM 432 NE2 GLN A 33 8.817 -4.931 1.387 1.00 0.00 N ATOM 0 H GLN A 33 5.055 -1.197 -1.959 1.00 0.00 H new ATOM 0 HA GLN A 33 5.144 -2.186 0.818 1.00 0.00 H new ATOM 0 HB2 GLN A 33 6.464 -3.321 -1.031 1.00 0.00 H new ATOM 0 HB3 GLN A 33 7.384 -1.840 -1.211 1.00 0.00 H new ATOM 0 HG2 GLN A 33 8.554 -2.152 0.736 1.00 0.00 H new ATOM 0 HG3 GLN A 33 7.218 -2.939 1.552 1.00 0.00 H new ATOM 0 HE21 GLN A 33 8.714 -4.541 2.324 1.00 0.00 H new ATOM 0 HE22 GLN A 33 9.246 -5.848 1.261 1.00 0.00 H new ATOM 441 N LEU A 34 6.272 -0.215 1.864 1.00 0.00 N ATOM 442 CA LEU A 34 6.718 1.016 2.507 1.00 0.00 C ATOM 443 C LEU A 34 8.216 0.971 2.790 1.00 0.00 C ATOM 444 O LEU A 34 8.835 -0.093 2.823 1.00 0.00 O ATOM 445 CB LEU A 34 5.948 1.243 3.809 1.00 0.00 C ATOM 446 CG LEU A 34 4.542 1.826 3.664 1.00 0.00 C ATOM 447 CD1 LEU A 34 4.001 2.258 5.018 1.00 0.00 C ATOM 448 CD2 LEU A 34 4.548 2.997 2.692 1.00 0.00 C ATOM 0 H LEU A 34 6.112 -0.992 2.506 1.00 0.00 H new ATOM 0 HA LEU A 34 6.520 1.844 1.826 1.00 0.00 H new ATOM 0 HB2 LEU A 34 5.872 0.291 4.334 1.00 0.00 H new ATOM 0 HB3 LEU A 34 6.533 1.910 4.442 1.00 0.00 H new ATOM 0 HG LEU A 34 3.888 1.051 3.265 1.00 0.00 H new ATOM 0 HD11 LEU A 34 3.000 2.670 4.895 1.00 0.00 H new ATOM 0 HD12 LEU A 34 3.959 1.397 5.685 1.00 0.00 H new ATOM 0 HD13 LEU A 34 4.656 3.017 5.446 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.539 3.400 2.601 1.00 0.00 H new ATOM 0 HD22 LEU A 34 5.217 3.774 3.063 1.00 0.00 H new ATOM 0 HD23 LEU A 34 4.893 2.657 1.715 1.00 0.00 H new ATOM 460 N PRO A 35 8.815 2.152 3.001 1.00 0.00 N ATOM 461 CA PRO A 35 10.247 2.274 3.288 1.00 0.00 C ATOM 462 C PRO A 35 10.610 1.733 4.667 1.00 0.00 C ATOM 463 O PRO A 35 11.751 1.857 5.113 1.00 0.00 O ATOM 464 CB PRO A 35 10.495 3.783 3.224 1.00 0.00 C ATOM 465 CG PRO A 35 9.174 4.398 3.535 1.00 0.00 C ATOM 466 CD PRO A 35 8.139 3.461 2.976 1.00 0.00 C ATOM 0 HA PRO A 35 10.853 1.699 2.588 1.00 0.00 H new ATOM 0 HB2 PRO A 35 11.254 4.090 3.944 1.00 0.00 H new ATOM 0 HB3 PRO A 35 10.850 4.084 2.238 1.00 0.00 H new ATOM 0 HG2 PRO A 35 9.046 4.525 4.610 1.00 0.00 H new ATOM 0 HG3 PRO A 35 9.088 5.387 3.085 1.00 0.00 H new ATOM 0 HD2 PRO A 35 7.232 3.457 3.581 1.00 0.00 H new ATOM 0 HD3 PRO A 35 7.846 3.743 1.965 1.00 0.00 H new ATOM 474 N CYS A 36 9.633 1.132 5.338 1.00 0.00 N ATOM 475 CA CYS A 36 9.849 0.572 6.666 1.00 0.00 C ATOM 476 C CYS A 36 9.713 -0.948 6.644 1.00 0.00 C ATOM 477 O CYS A 36 9.620 -1.588 7.690 1.00 0.00 O ATOM 478 CB CYS A 36 8.853 1.169 7.662 1.00 0.00 C ATOM 479 SG CYS A 36 7.127 1.170 7.079 1.00 0.00 S ATOM 0 H CYS A 36 8.683 1.020 4.983 1.00 0.00 H new ATOM 0 HA CYS A 36 10.862 0.824 6.979 1.00 0.00 H new ATOM 0 HB2 CYS A 36 8.909 0.609 8.596 1.00 0.00 H new ATOM 0 HB3 CYS A 36 9.150 2.194 7.886 1.00 0.00 H new ATOM 0 HG CYS A 36 6.454 0.257 7.715 1.00 0.00 H new ATOM 484 N ASN A 37 9.704 -1.518 5.443 1.00 0.00 N ATOM 485 CA ASN A 37 9.579 -2.962 5.284 1.00 0.00 C ATOM 486 C ASN A 37 8.157 -3.423 5.587 1.00 0.00 C ATOM 487 O ASN A 37 7.941 -4.540 6.057 1.00 0.00 O ATOM 488 CB ASN A 37 10.567 -3.684 6.203 1.00 0.00 C ATOM 489 CG ASN A 37 11.807 -2.858 6.482 1.00 0.00 C ATOM 490 OD1 ASN A 37 12.640 -2.651 5.600 1.00 0.00 O ATOM 491 ND2 ASN A 37 11.935 -2.381 7.715 1.00 0.00 N ATOM 0 H ASN A 37 9.782 -1.002 4.567 1.00 0.00 H new ATOM 0 HA ASN A 37 9.808 -3.209 4.247 1.00 0.00 H new ATOM 0 HB2 ASN A 37 10.074 -3.924 7.145 1.00 0.00 H new ATOM 0 HB3 ASN A 37 10.859 -4.630 5.746 1.00 0.00 H new ATOM 0 HD21 ASN A 37 12.749 -1.818 7.962 1.00 0.00 H new ATOM 0 HD22 ASN A 37 11.219 -2.578 8.415 1.00 0.00 H new ATOM 498 N HIS A 38 7.188 -2.554 5.312 1.00 0.00 N ATOM 499 CA HIS A 38 5.785 -2.871 5.554 1.00 0.00 C ATOM 500 C HIS A 38 4.965 -2.713 4.277 1.00 0.00 C ATOM 501 O HIS A 38 4.989 -1.660 3.638 1.00 0.00 O ATOM 502 CB HIS A 38 5.219 -1.972 6.653 1.00 0.00 C ATOM 503 CG HIS A 38 5.693 -2.334 8.027 1.00 0.00 C ATOM 504 ND1 HIS A 38 6.137 -1.400 8.939 1.00 0.00 N ATOM 505 CD2 HIS A 38 5.790 -3.535 8.642 1.00 0.00 C ATOM 506 CE1 HIS A 38 6.488 -2.012 10.056 1.00 0.00 C ATOM 507 NE2 HIS A 38 6.287 -3.309 9.902 1.00 0.00 N ATOM 0 H HIS A 38 7.349 -1.626 4.922 1.00 0.00 H new ATOM 0 HA HIS A 38 5.723 -3.910 5.878 1.00 0.00 H new ATOM 0 HB2 HIS A 38 5.495 -0.938 6.443 1.00 0.00 H new ATOM 0 HB3 HIS A 38 4.130 -2.023 6.628 1.00 0.00 H new ATOM 0 HD2 HIS A 38 5.526 -4.494 8.220 1.00 0.00 H new ATOM 0 HE1 HIS A 38 6.874 -1.534 10.944 1.00 0.00 H new ATOM 0 HE2 HIS A 38 6.471 -4.025 10.604 1.00 0.00 H new ATOM 515 N LEU A 39 4.240 -3.764 3.911 1.00 0.00 N ATOM 516 CA LEU A 39 3.413 -3.743 2.710 1.00 0.00 C ATOM 517 C LEU A 39 1.963 -3.417 3.054 1.00 0.00 C ATOM 518 O LEU A 39 1.527 -3.601 4.190 1.00 0.00 O ATOM 519 CB LEU A 39 3.488 -5.090 1.991 1.00 0.00 C ATOM 520 CG LEU A 39 4.698 -5.298 1.080 1.00 0.00 C ATOM 521 CD1 LEU A 39 5.070 -6.772 1.014 1.00 0.00 C ATOM 522 CD2 LEU A 39 4.417 -4.755 -0.313 1.00 0.00 C ATOM 0 H LEU A 39 4.208 -4.642 4.429 1.00 0.00 H new ATOM 0 HA LEU A 39 3.795 -2.965 2.049 1.00 0.00 H new ATOM 0 HB2 LEU A 39 3.483 -5.881 2.741 1.00 0.00 H new ATOM 0 HB3 LEU A 39 2.584 -5.212 1.394 1.00 0.00 H new ATOM 0 HG LEU A 39 5.542 -4.749 1.499 1.00 0.00 H new ATOM 0 HD11 LEU A 39 5.933 -6.901 0.361 1.00 0.00 H new ATOM 0 HD12 LEU A 39 5.315 -7.131 2.014 1.00 0.00 H new ATOM 0 HD13 LEU A 39 4.229 -7.342 0.620 1.00 0.00 H new ATOM 0 HD21 LEU A 39 5.289 -4.912 -0.947 1.00 0.00 H new ATOM 0 HD22 LEU A 39 3.559 -5.275 -0.740 1.00 0.00 H new ATOM 0 HD23 LEU A 39 4.201 -3.689 -0.251 1.00 0.00 H new ATOM 534 N PHE A 40 1.220 -2.933 2.064 1.00 0.00 N ATOM 535 CA PHE A 40 -0.182 -2.583 2.261 1.00 0.00 C ATOM 536 C PHE A 40 -0.925 -2.545 0.929 1.00 0.00 C ATOM 537 O PHE A 40 -0.359 -2.175 -0.100 1.00 0.00 O ATOM 538 CB PHE A 40 -0.297 -1.228 2.962 1.00 0.00 C ATOM 539 CG PHE A 40 0.543 -1.120 4.202 1.00 0.00 C ATOM 540 CD1 PHE A 40 1.914 -0.939 4.112 1.00 0.00 C ATOM 541 CD2 PHE A 40 -0.037 -1.200 5.457 1.00 0.00 C ATOM 542 CE1 PHE A 40 2.690 -0.841 5.251 1.00 0.00 C ATOM 543 CE2 PHE A 40 0.734 -1.102 6.600 1.00 0.00 C ATOM 544 CZ PHE A 40 2.099 -0.921 6.497 1.00 0.00 C ATOM 0 H PHE A 40 1.565 -2.774 1.117 1.00 0.00 H new ATOM 0 HA PHE A 40 -0.638 -3.349 2.889 1.00 0.00 H new ATOM 0 HB2 PHE A 40 -0.005 -0.442 2.266 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -1.340 -1.051 3.223 1.00 0.00 H new ATOM 0 HD1 PHE A 40 2.381 -0.874 3.140 1.00 0.00 H new ATOM 0 HD2 PHE A 40 -1.104 -1.341 5.544 1.00 0.00 H new ATOM 0 HE1 PHE A 40 3.758 -0.702 5.167 1.00 0.00 H new ATOM 0 HE2 PHE A 40 0.269 -1.167 7.573 1.00 0.00 H new ATOM 0 HZ PHE A 40 2.703 -0.842 7.389 1.00 0.00 H new ATOM 554 N HIS A 41 -2.197 -2.930 0.957 1.00 0.00 N ATOM 555 CA HIS A 41 -3.020 -2.940 -0.248 1.00 0.00 C ATOM 556 C HIS A 41 -2.991 -1.579 -0.937 1.00 0.00 C ATOM 557 O HIS A 41 -3.121 -0.541 -0.287 1.00 0.00 O ATOM 558 CB HIS A 41 -4.460 -3.321 0.095 1.00 0.00 C ATOM 559 CG HIS A 41 -4.645 -4.782 0.368 1.00 0.00 C ATOM 560 ND1 HIS A 41 -5.383 -5.262 1.429 1.00 0.00 N ATOM 561 CD2 HIS A 41 -4.183 -5.870 -0.291 1.00 0.00 C ATOM 562 CE1 HIS A 41 -5.366 -6.583 1.412 1.00 0.00 C ATOM 563 NE2 HIS A 41 -4.645 -6.977 0.377 1.00 0.00 N ATOM 0 H HIS A 41 -2.680 -3.239 1.800 1.00 0.00 H new ATOM 0 HA HIS A 41 -2.610 -3.683 -0.932 1.00 0.00 H new ATOM 0 HB2 HIS A 41 -4.779 -2.753 0.969 1.00 0.00 H new ATOM 0 HB3 HIS A 41 -5.110 -3.029 -0.729 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -3.566 -5.868 -1.177 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -5.858 -7.231 2.123 1.00 0.00 H new ATOM 0 HE2 HIS A 41 -4.462 -7.946 0.117 1.00 0.00 H new ATOM 571 N ASP A 42 -2.819 -1.591 -2.254 1.00 0.00 N ATOM 572 CA ASP A 42 -2.773 -0.358 -3.031 1.00 0.00 C ATOM 573 C ASP A 42 -4.080 0.419 -2.895 1.00 0.00 C ATOM 574 O ASP A 42 -4.183 1.562 -3.339 1.00 0.00 O ATOM 575 CB ASP A 42 -2.500 -0.667 -4.503 1.00 0.00 C ATOM 576 CG ASP A 42 -2.533 0.575 -5.372 1.00 0.00 C ATOM 577 OD1 ASP A 42 -1.768 1.519 -5.085 1.00 0.00 O ATOM 578 OD2 ASP A 42 -3.325 0.603 -6.338 1.00 0.00 O ATOM 0 H ASP A 42 -2.709 -2.441 -2.806 1.00 0.00 H new ATOM 0 HA ASP A 42 -1.962 0.258 -2.641 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -1.525 -1.146 -4.596 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -3.241 -1.380 -4.865 1.00 0.00 H new ATOM 583 N SER A 43 -5.075 -0.211 -2.280 1.00 0.00 N ATOM 584 CA SER A 43 -6.377 0.418 -2.090 1.00 0.00 C ATOM 585 C SER A 43 -6.606 0.760 -0.621 1.00 0.00 C ATOM 586 O SER A 43 -7.582 1.425 -0.271 1.00 0.00 O ATOM 587 CB SER A 43 -7.491 -0.504 -2.590 1.00 0.00 C ATOM 588 OG SER A 43 -8.767 -0.002 -2.232 1.00 0.00 O ATOM 0 H SER A 43 -5.005 -1.157 -1.905 1.00 0.00 H new ATOM 0 HA SER A 43 -6.394 1.342 -2.667 1.00 0.00 H new ATOM 0 HB2 SER A 43 -7.427 -0.603 -3.674 1.00 0.00 H new ATOM 0 HB3 SER A 43 -7.358 -1.501 -2.170 1.00 0.00 H new ATOM 0 HG SER A 43 -8.683 0.572 -1.442 1.00 0.00 H new ATOM 594 N CYS A 44 -5.699 0.302 0.235 1.00 0.00 N ATOM 595 CA CYS A 44 -5.799 0.558 1.667 1.00 0.00 C ATOM 596 C CYS A 44 -4.781 1.606 2.105 1.00 0.00 C ATOM 597 O CYS A 44 -5.043 2.403 3.006 1.00 0.00 O ATOM 598 CB CYS A 44 -5.586 -0.737 2.454 1.00 0.00 C ATOM 599 SG CYS A 44 -6.900 -1.976 2.216 1.00 0.00 S ATOM 0 H CYS A 44 -4.885 -0.249 -0.038 1.00 0.00 H new ATOM 0 HA CYS A 44 -6.799 0.940 1.873 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -4.631 -1.175 2.162 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -5.515 -0.497 3.515 1.00 0.00 H new ATOM 0 HG CYS A 44 -6.366 -3.123 1.917 1.00 0.00 H new ATOM 604 N ILE A 45 -3.618 1.598 1.462 1.00 0.00 N ATOM 605 CA ILE A 45 -2.561 2.549 1.784 1.00 0.00 C ATOM 606 C ILE A 45 -2.741 3.853 1.015 1.00 0.00 C ATOM 607 O ILE A 45 -2.614 4.941 1.577 1.00 0.00 O ATOM 608 CB ILE A 45 -1.169 1.969 1.472 1.00 0.00 C ATOM 609 CG1 ILE A 45 -0.126 2.542 2.434 1.00 0.00 C ATOM 610 CG2 ILE A 45 -0.784 2.264 0.029 1.00 0.00 C ATOM 611 CD1 ILE A 45 -0.488 2.364 3.892 1.00 0.00 C ATOM 0 H ILE A 45 -3.384 0.944 0.715 1.00 0.00 H new ATOM 0 HA ILE A 45 -2.631 2.749 2.853 1.00 0.00 H new ATOM 0 HB ILE A 45 -1.204 0.888 1.605 1.00 0.00 H new ATOM 0 HG12 ILE A 45 0.834 2.062 2.245 1.00 0.00 H new ATOM 0 HG13 ILE A 45 0.003 3.604 2.227 1.00 0.00 H new ATOM 0 HG21 ILE A 45 0.202 1.848 -0.177 1.00 0.00 H new ATOM 0 HG22 ILE A 45 -1.515 1.813 -0.642 1.00 0.00 H new ATOM 0 HG23 ILE A 45 -0.763 3.342 -0.129 1.00 0.00 H new ATOM 0 HD11 ILE A 45 0.296 2.793 4.516 1.00 0.00 H new ATOM 0 HD12 ILE A 45 -1.432 2.868 4.097 1.00 0.00 H new ATOM 0 HD13 ILE A 45 -0.588 1.302 4.115 1.00 0.00 H new ATOM 623 N VAL A 46 -3.038 3.736 -0.276 1.00 0.00 N ATOM 624 CA VAL A 46 -3.239 4.906 -1.123 1.00 0.00 C ATOM 625 C VAL A 46 -4.071 5.965 -0.409 1.00 0.00 C ATOM 626 O VAL A 46 -3.644 7.105 -0.224 1.00 0.00 O ATOM 627 CB VAL A 46 -3.933 4.529 -2.445 1.00 0.00 C ATOM 628 CG1 VAL A 46 -4.819 5.668 -2.927 1.00 0.00 C ATOM 629 CG2 VAL A 46 -2.903 4.160 -3.501 1.00 0.00 C ATOM 0 H VAL A 46 -3.145 2.843 -0.758 1.00 0.00 H new ATOM 0 HA VAL A 46 -2.251 5.311 -1.342 1.00 0.00 H new ATOM 0 HB VAL A 46 -4.565 3.659 -2.268 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -5.301 5.383 -3.862 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -5.580 5.880 -2.176 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -4.211 6.558 -3.088 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -3.411 3.896 -4.429 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -2.243 5.009 -3.678 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -2.316 3.310 -3.155 1.00 0.00 H new ATOM 639 N PRO A 47 -5.288 5.582 0.005 1.00 0.00 N ATOM 640 CA PRO A 47 -6.206 6.485 0.707 1.00 0.00 C ATOM 641 C PRO A 47 -5.726 6.820 2.115 1.00 0.00 C ATOM 642 O PRO A 47 -6.265 7.713 2.768 1.00 0.00 O ATOM 643 CB PRO A 47 -7.512 5.689 0.762 1.00 0.00 C ATOM 644 CG PRO A 47 -7.090 4.262 0.687 1.00 0.00 C ATOM 645 CD PRO A 47 -5.862 4.239 -0.181 1.00 0.00 C ATOM 0 HA PRO A 47 -6.298 7.447 0.202 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -8.061 5.892 1.682 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -8.170 5.951 -0.066 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -6.874 3.866 1.679 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -7.880 3.643 0.262 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -5.166 3.458 0.127 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -6.111 4.050 -1.225 1.00 0.00 H new ATOM 653 N TRP A 48 -4.710 6.099 2.575 1.00 0.00 N ATOM 654 CA TRP A 48 -4.157 6.321 3.906 1.00 0.00 C ATOM 655 C TRP A 48 -3.073 7.393 3.874 1.00 0.00 C ATOM 656 O TRP A 48 -3.180 8.417 4.550 1.00 0.00 O ATOM 657 CB TRP A 48 -3.585 5.017 4.467 1.00 0.00 C ATOM 658 CG TRP A 48 -2.886 5.193 5.781 1.00 0.00 C ATOM 659 CD1 TRP A 48 -1.549 5.390 5.979 1.00 0.00 C ATOM 660 CD2 TRP A 48 -3.489 5.183 7.080 1.00 0.00 C ATOM 661 NE1 TRP A 48 -1.284 5.505 7.322 1.00 0.00 N ATOM 662 CE2 TRP A 48 -2.457 5.382 8.019 1.00 0.00 C ATOM 663 CE3 TRP A 48 -4.799 5.029 7.541 1.00 0.00 C ATOM 664 CZ2 TRP A 48 -2.698 5.429 9.390 1.00 0.00 C ATOM 665 CZ3 TRP A 48 -5.035 5.075 8.902 1.00 0.00 C ATOM 666 CH2 TRP A 48 -3.990 5.275 9.813 1.00 0.00 C ATOM 0 H TRP A 48 -4.253 5.356 2.046 1.00 0.00 H new ATOM 0 HA TRP A 48 -4.963 6.665 4.554 1.00 0.00 H new ATOM 0 HB2 TRP A 48 -4.393 4.296 4.587 1.00 0.00 H new ATOM 0 HB3 TRP A 48 -2.886 4.595 3.745 1.00 0.00 H new ATOM 0 HD1 TRP A 48 -0.809 5.447 5.195 1.00 0.00 H new ATOM 0 HE1 TRP A 48 -0.363 5.657 7.734 1.00 0.00 H new ATOM 0 HE3 TRP A 48 -5.612 4.877 6.847 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 -1.894 5.582 10.094 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 -6.043 4.955 9.270 1.00 0.00 H new ATOM 0 HH2 TRP A 48 -4.208 5.308 10.870 1.00 0.00 H new ATOM 677 N LEU A 49 -2.032 7.152 3.085 1.00 0.00 N ATOM 678 CA LEU A 49 -0.928 8.099 2.965 1.00 0.00 C ATOM 679 C LEU A 49 -1.438 9.481 2.570 1.00 0.00 C ATOM 680 O LEU A 49 -0.905 10.498 3.013 1.00 0.00 O ATOM 681 CB LEU A 49 0.085 7.602 1.933 1.00 0.00 C ATOM 682 CG LEU A 49 0.467 6.124 2.024 1.00 0.00 C ATOM 683 CD1 LEU A 49 1.445 5.756 0.919 1.00 0.00 C ATOM 684 CD2 LEU A 49 1.061 5.811 3.390 1.00 0.00 C ATOM 0 H LEU A 49 -1.929 6.310 2.519 1.00 0.00 H new ATOM 0 HA LEU A 49 -0.439 8.176 3.936 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -0.317 7.792 0.938 1.00 0.00 H new ATOM 0 HB3 LEU A 49 0.993 8.198 2.029 1.00 0.00 H new ATOM 0 HG LEU A 49 -0.435 5.526 1.896 1.00 0.00 H new ATOM 0 HD11 LEU A 49 1.705 4.701 1.000 1.00 0.00 H new ATOM 0 HD12 LEU A 49 0.985 5.943 -0.051 1.00 0.00 H new ATOM 0 HD13 LEU A 49 2.347 6.360 1.015 1.00 0.00 H new ATOM 0 HD21 LEU A 49 1.327 4.755 3.438 1.00 0.00 H new ATOM 0 HD22 LEU A 49 1.953 6.418 3.547 1.00 0.00 H new ATOM 0 HD23 LEU A 49 0.329 6.036 4.165 1.00 0.00 H new ATOM 696 N GLU A 50 -2.472 9.510 1.736 1.00 0.00 N ATOM 697 CA GLU A 50 -3.054 10.768 1.284 1.00 0.00 C ATOM 698 C GLU A 50 -3.770 11.479 2.428 1.00 0.00 C ATOM 699 O GLU A 50 -4.293 12.580 2.257 1.00 0.00 O ATOM 700 CB GLU A 50 -4.031 10.519 0.133 1.00 0.00 C ATOM 701 CG GLU A 50 -3.348 10.228 -1.193 1.00 0.00 C ATOM 702 CD GLU A 50 -2.035 9.488 -1.023 1.00 0.00 C ATOM 703 OE1 GLU A 50 -1.110 10.055 -0.405 1.00 0.00 O ATOM 704 OE2 GLU A 50 -1.934 8.342 -1.509 1.00 0.00 O ATOM 0 H GLU A 50 -2.924 8.677 1.360 1.00 0.00 H new ATOM 0 HA GLU A 50 -2.244 11.407 0.932 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -4.677 9.680 0.391 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -4.673 11.392 0.017 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -4.016 9.636 -1.819 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -3.167 11.166 -1.718 1.00 0.00 H new ATOM 711 N GLN A 51 -3.788 10.842 3.594 1.00 0.00 N ATOM 712 CA GLN A 51 -4.440 11.413 4.766 1.00 0.00 C ATOM 713 C GLN A 51 -3.452 11.570 5.917 1.00 0.00 C ATOM 714 O GLN A 51 -3.508 12.543 6.669 1.00 0.00 O ATOM 715 CB GLN A 51 -5.614 10.534 5.202 1.00 0.00 C ATOM 716 CG GLN A 51 -6.924 10.883 4.514 1.00 0.00 C ATOM 717 CD GLN A 51 -8.135 10.562 5.368 1.00 0.00 C ATOM 718 OE1 GLN A 51 -8.046 9.796 6.328 1.00 0.00 O ATOM 719 NE2 GLN A 51 -9.275 11.147 5.022 1.00 0.00 N ATOM 0 H GLN A 51 -3.359 9.930 3.752 1.00 0.00 H new ATOM 0 HA GLN A 51 -4.815 12.400 4.496 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -5.372 9.491 4.997 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -5.744 10.625 6.280 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -6.929 11.945 4.268 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -6.993 10.337 3.573 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -9.303 11.775 4.219 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -10.123 10.969 5.559 1.00 0.00 H new ATOM 728 N HIS A 52 -2.547 10.604 6.050 1.00 0.00 N ATOM 729 CA HIS A 52 -1.546 10.635 7.109 1.00 0.00 C ATOM 730 C HIS A 52 -0.140 10.736 6.526 1.00 0.00 C ATOM 731 O HIS A 52 0.768 11.276 7.158 1.00 0.00 O ATOM 732 CB HIS A 52 -1.659 9.386 7.984 1.00 0.00 C ATOM 733 CG HIS A 52 -3.070 9.032 8.342 1.00 0.00 C ATOM 734 ND1 HIS A 52 -3.610 9.260 9.590 1.00 0.00 N ATOM 735 CD2 HIS A 52 -4.054 8.463 7.606 1.00 0.00 C ATOM 736 CE1 HIS A 52 -4.864 8.846 9.607 1.00 0.00 C ATOM 737 NE2 HIS A 52 -5.158 8.359 8.415 1.00 0.00 N ATOM 0 H HIS A 52 -2.487 9.791 5.437 1.00 0.00 H new ATOM 0 HA HIS A 52 -1.730 11.517 7.722 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -1.203 8.544 7.463 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -1.088 9.541 8.900 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -3.983 8.150 6.575 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -5.535 8.897 10.452 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -6.059 7.969 8.140 1.00 0.00 H new ATOM 745 N ASP A 53 0.032 10.212 5.317 1.00 0.00 N ATOM 746 CA ASP A 53 1.327 10.244 4.647 1.00 0.00 C ATOM 747 C ASP A 53 2.371 9.471 5.447 1.00 0.00 C ATOM 748 O ASP A 53 3.562 9.779 5.394 1.00 0.00 O ATOM 749 CB ASP A 53 1.787 11.689 4.447 1.00 0.00 C ATOM 750 CG ASP A 53 2.687 11.847 3.238 1.00 0.00 C ATOM 751 OD1 ASP A 53 2.563 11.037 2.296 1.00 0.00 O ATOM 752 OD2 ASP A 53 3.516 12.782 3.233 1.00 0.00 O ATOM 0 H ASP A 53 -0.709 9.760 4.781 1.00 0.00 H new ATOM 0 HA ASP A 53 1.216 9.769 3.672 1.00 0.00 H new ATOM 0 HB2 ASP A 53 0.915 12.333 4.334 1.00 0.00 H new ATOM 0 HB3 ASP A 53 2.318 12.025 5.338 1.00 0.00 H new ATOM 757 N SER A 54 1.916 8.466 6.189 1.00 0.00 N ATOM 758 CA SER A 54 2.810 7.652 7.004 1.00 0.00 C ATOM 759 C SER A 54 2.331 6.204 7.055 1.00 0.00 C ATOM 760 O SER A 54 1.295 5.860 6.486 1.00 0.00 O ATOM 761 CB SER A 54 2.902 8.220 8.422 1.00 0.00 C ATOM 762 OG SER A 54 3.045 9.630 8.397 1.00 0.00 O ATOM 0 H SER A 54 0.934 8.196 6.242 1.00 0.00 H new ATOM 0 HA SER A 54 3.799 7.674 6.546 1.00 0.00 H new ATOM 0 HB2 SER A 54 2.007 7.952 8.984 1.00 0.00 H new ATOM 0 HB3 SER A 54 3.750 7.774 8.942 1.00 0.00 H new ATOM 0 HG SER A 54 2.202 10.039 8.112 1.00 0.00 H new ATOM 768 N CYS A 55 3.094 5.359 7.741 1.00 0.00 N ATOM 769 CA CYS A 55 2.750 3.948 7.867 1.00 0.00 C ATOM 770 C CYS A 55 1.646 3.747 8.901 1.00 0.00 C ATOM 771 O CYS A 55 1.750 4.181 10.049 1.00 0.00 O ATOM 772 CB CYS A 55 3.985 3.134 8.258 1.00 0.00 C ATOM 773 SG CYS A 55 3.692 1.338 8.353 1.00 0.00 S ATOM 0 H CYS A 55 3.955 5.627 8.218 1.00 0.00 H new ATOM 0 HA CYS A 55 2.385 3.601 6.900 1.00 0.00 H new ATOM 0 HB2 CYS A 55 4.777 3.324 7.534 1.00 0.00 H new ATOM 0 HB3 CYS A 55 4.347 3.484 9.225 1.00 0.00 H new ATOM 0 HG CYS A 55 3.018 0.952 7.310 1.00 0.00 H new ATOM 778 N PRO A 56 0.563 3.074 8.487 1.00 0.00 N ATOM 779 CA PRO A 56 -0.581 2.799 9.362 1.00 0.00 C ATOM 780 C PRO A 56 -0.247 1.786 10.452 1.00 0.00 C ATOM 781 O PRO A 56 -1.115 1.385 11.227 1.00 0.00 O ATOM 782 CB PRO A 56 -1.631 2.229 8.405 1.00 0.00 C ATOM 783 CG PRO A 56 -0.843 1.653 7.279 1.00 0.00 C ATOM 784 CD PRO A 56 0.371 2.528 7.133 1.00 0.00 C ATOM 0 HA PRO A 56 -0.910 3.691 9.895 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -2.240 1.468 8.893 1.00 0.00 H new ATOM 0 HB3 PRO A 56 -2.312 3.005 8.056 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -0.558 0.622 7.489 1.00 0.00 H new ATOM 0 HG3 PRO A 56 -1.428 1.641 6.359 1.00 0.00 H new ATOM 0 HD2 PRO A 56 1.240 1.958 6.803 1.00 0.00 H new ATOM 0 HD3 PRO A 56 0.211 3.319 6.400 1.00 0.00 H new ATOM 792 N VAL A 57 1.016 1.377 10.506 1.00 0.00 N ATOM 793 CA VAL A 57 1.465 0.411 11.502 1.00 0.00 C ATOM 794 C VAL A 57 2.520 1.019 12.420 1.00 0.00 C ATOM 795 O VAL A 57 2.274 1.241 13.606 1.00 0.00 O ATOM 796 CB VAL A 57 2.044 -0.852 10.838 1.00 0.00 C ATOM 797 CG1 VAL A 57 2.566 -1.818 11.892 1.00 0.00 C ATOM 798 CG2 VAL A 57 0.995 -1.522 9.963 1.00 0.00 C ATOM 0 H VAL A 57 1.747 1.699 9.872 1.00 0.00 H new ATOM 0 HA VAL A 57 0.591 0.134 12.091 1.00 0.00 H new ATOM 0 HB VAL A 57 2.880 -0.557 10.203 1.00 0.00 H new ATOM 0 HG11 VAL A 57 2.971 -2.705 11.404 1.00 0.00 H new ATOM 0 HG12 VAL A 57 3.350 -1.333 12.473 1.00 0.00 H new ATOM 0 HG13 VAL A 57 1.751 -2.109 12.554 1.00 0.00 H new ATOM 0 HG21 VAL A 57 1.421 -2.413 9.502 1.00 0.00 H new ATOM 0 HG22 VAL A 57 0.138 -1.805 10.574 1.00 0.00 H new ATOM 0 HG23 VAL A 57 0.673 -0.829 9.185 1.00 0.00 H new ATOM 808 N CYS A 58 3.697 1.286 11.863 1.00 0.00 N ATOM 809 CA CYS A 58 4.792 1.869 12.630 1.00 0.00 C ATOM 810 C CYS A 58 4.807 3.388 12.488 1.00 0.00 C ATOM 811 O CYS A 58 5.479 4.086 13.248 1.00 0.00 O ATOM 812 CB CYS A 58 6.130 1.288 12.170 1.00 0.00 C ATOM 813 SG CYS A 58 6.679 1.888 10.540 1.00 0.00 S ATOM 0 H CYS A 58 3.917 1.108 10.883 1.00 0.00 H new ATOM 0 HA CYS A 58 4.639 1.622 13.681 1.00 0.00 H new ATOM 0 HB2 CYS A 58 6.893 1.530 12.910 1.00 0.00 H new ATOM 0 HB3 CYS A 58 6.050 0.201 12.138 1.00 0.00 H new ATOM 0 HG CYS A 58 5.730 1.708 9.669 1.00 0.00 H new ATOM 818 N ARG A 59 4.063 3.893 11.510 1.00 0.00 N ATOM 819 CA ARG A 59 3.992 5.329 11.267 1.00 0.00 C ATOM 820 C ARG A 59 5.386 5.916 11.067 1.00 0.00 C ATOM 821 O ARG A 59 5.740 6.927 11.675 1.00 0.00 O ATOM 822 CB ARG A 59 3.294 6.031 12.433 1.00 0.00 C ATOM 823 CG ARG A 59 1.799 5.764 12.498 1.00 0.00 C ATOM 824 CD ARG A 59 1.501 4.414 13.132 1.00 0.00 C ATOM 825 NE ARG A 59 1.557 4.471 14.590 1.00 0.00 N ATOM 826 CZ ARG A 59 0.630 5.057 15.339 1.00 0.00 C ATOM 827 NH1 ARG A 59 -0.419 5.634 14.770 1.00 0.00 N ATOM 828 NH2 ARG A 59 0.752 5.067 16.661 1.00 0.00 N ATOM 0 H ARG A 59 3.501 3.329 10.873 1.00 0.00 H new ATOM 0 HA ARG A 59 3.415 5.490 10.357 1.00 0.00 H new ATOM 0 HB2 ARG A 59 3.753 5.708 13.368 1.00 0.00 H new ATOM 0 HB3 ARG A 59 3.459 7.105 12.351 1.00 0.00 H new ATOM 0 HG2 ARG A 59 1.312 6.552 13.072 1.00 0.00 H new ATOM 0 HG3 ARG A 59 1.379 5.796 11.493 1.00 0.00 H new ATOM 0 HD2 ARG A 59 0.512 4.077 12.820 1.00 0.00 H new ATOM 0 HD3 ARG A 59 2.218 3.677 12.770 1.00 0.00 H new ATOM 0 HE ARG A 59 2.352 4.037 15.059 1.00 0.00 H new ATOM 0 HH11 ARG A 59 -0.516 5.629 13.755 1.00 0.00 H new ATOM 0 HH12 ARG A 59 -1.130 6.083 15.348 1.00 0.00 H new ATOM 0 HH21 ARG A 59 1.558 4.624 17.102 1.00 0.00 H new ATOM 0 HH22 ARG A 59 0.040 5.517 17.236 1.00 0.00 H new ATOM 842 N LYS A 60 6.175 5.275 10.211 1.00 0.00 N ATOM 843 CA LYS A 60 7.530 5.733 9.928 1.00 0.00 C ATOM 844 C LYS A 60 7.518 6.890 8.935 1.00 0.00 C ATOM 845 O LYS A 60 7.061 6.742 7.801 1.00 0.00 O ATOM 846 CB LYS A 60 8.375 4.582 9.377 1.00 0.00 C ATOM 847 CG LYS A 60 9.087 3.780 10.453 1.00 0.00 C ATOM 848 CD LYS A 60 10.473 4.334 10.735 1.00 0.00 C ATOM 849 CE LYS A 60 10.894 4.077 12.174 1.00 0.00 C ATOM 850 NZ LYS A 60 12.287 4.533 12.435 1.00 0.00 N ATOM 0 H LYS A 60 5.899 4.436 9.701 1.00 0.00 H new ATOM 0 HA LYS A 60 7.970 6.084 10.861 1.00 0.00 H new ATOM 0 HB2 LYS A 60 7.733 3.914 8.803 1.00 0.00 H new ATOM 0 HB3 LYS A 60 9.116 4.985 8.686 1.00 0.00 H new ATOM 0 HG2 LYS A 60 8.496 3.793 11.369 1.00 0.00 H new ATOM 0 HG3 LYS A 60 9.167 2.739 10.139 1.00 0.00 H new ATOM 0 HD2 LYS A 60 11.194 3.877 10.057 1.00 0.00 H new ATOM 0 HD3 LYS A 60 10.485 5.406 10.537 1.00 0.00 H new ATOM 0 HE2 LYS A 60 10.211 4.592 12.850 1.00 0.00 H new ATOM 0 HE3 LYS A 60 10.814 3.012 12.391 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 12.535 4.340 13.426 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 12.942 4.023 11.808 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 12.358 5.554 12.253 1.00 0.00 H new ATOM 864 N SER A 61 8.024 8.041 9.367 1.00 0.00 N ATOM 865 CA SER A 61 8.069 9.224 8.515 1.00 0.00 C ATOM 866 C SER A 61 8.481 8.854 7.094 1.00 0.00 C ATOM 867 O SER A 61 9.596 8.386 6.860 1.00 0.00 O ATOM 868 CB SER A 61 9.043 10.254 9.090 1.00 0.00 C ATOM 869 OG SER A 61 8.974 11.475 8.373 1.00 0.00 O ATOM 0 H SER A 61 8.408 8.179 10.302 1.00 0.00 H new ATOM 0 HA SER A 61 7.070 9.658 8.483 1.00 0.00 H new ATOM 0 HB2 SER A 61 8.812 10.432 10.140 1.00 0.00 H new ATOM 0 HB3 SER A 61 10.059 9.861 9.049 1.00 0.00 H new ATOM 0 HG SER A 61 9.604 12.118 8.760 1.00 0.00 H new ATOM 875 N LEU A 62 7.574 9.069 6.147 1.00 0.00 N ATOM 876 CA LEU A 62 7.842 8.759 4.747 1.00 0.00 C ATOM 877 C LEU A 62 8.365 9.986 4.008 1.00 0.00 C ATOM 878 O LEU A 62 7.995 10.239 2.861 1.00 0.00 O ATOM 879 CB LEU A 62 6.572 8.243 4.067 1.00 0.00 C ATOM 880 CG LEU A 62 5.814 7.141 4.807 1.00 0.00 C ATOM 881 CD1 LEU A 62 4.465 6.888 4.153 1.00 0.00 C ATOM 882 CD2 LEU A 62 6.638 5.862 4.848 1.00 0.00 C ATOM 0 H LEU A 62 6.647 9.457 6.323 1.00 0.00 H new ATOM 0 HA LEU A 62 8.607 7.983 4.712 1.00 0.00 H new ATOM 0 HB2 LEU A 62 5.896 9.085 3.919 1.00 0.00 H new ATOM 0 HB3 LEU A 62 6.839 7.871 3.078 1.00 0.00 H new ATOM 0 HG LEU A 62 5.641 7.471 5.831 1.00 0.00 H new ATOM 0 HD11 LEU A 62 3.940 6.100 4.694 1.00 0.00 H new ATOM 0 HD12 LEU A 62 3.872 7.802 4.177 1.00 0.00 H new ATOM 0 HD13 LEU A 62 4.614 6.580 3.118 1.00 0.00 H new ATOM 0 HD21 LEU A 62 6.083 5.088 5.379 1.00 0.00 H new ATOM 0 HD22 LEU A 62 6.843 5.529 3.831 1.00 0.00 H new ATOM 0 HD23 LEU A 62 7.579 6.052 5.364 1.00 0.00 H new