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 101:sc=-0.00777 USER MOD Set 1.2: A 38 HIS : no HD1:sc= 0.766 K(o=0.31,f=-3) USER MOD Set 1.3: A 55 CYS SG : rot 37:sc= 0.278 USER MOD Set 1.4: A 58 CYS SG : rot -39:sc= -0.722! USER MOD Set 2.1: A 18 CYS SG : rot -170:sc= -2.59! USER MOD Set 2.2: A 21 CYS SG : rot -48:sc= 0.994 USER MOD Set 2.3: A 41 HIS : no HD1:sc= -4.31! C(o=-7.2!,f=-15!) USER MOD Set 2.4: A 44 CYS SG : rot 130:sc= -1.29 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= -1.84 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= -0.0381 K(o=-0.038,f=-0.65) USER MOD Single : A 37 ASN : amide:sc= -3.38! C(o=-3.4!,f=-2.8!) USER MOD Single : A 43 SER OG : rot -31:sc= 0.412 USER MOD Single : A 51 GLN : amide:sc= -0.0974 K(o=-0.097,f=-1.5!) USER MOD Single : A 52 HIS : no HD1:sc= -1.73 X(o=-1.7,f=-1.4) USER MOD Single : A 54 SER OG : rot 78:sc= 0.566 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 2.337 -15.720 0.847 1.00 0.00 N ATOM 144 CA GLY A 13 1.292 -15.482 1.825 1.00 0.00 C ATOM 145 C GLY A 13 1.718 -15.853 3.232 1.00 0.00 C ATOM 146 O GLY A 13 0.954 -16.465 3.978 1.00 0.00 O ATOM 0 HA2 GLY A 13 1.009 -14.430 1.800 1.00 0.00 H new ATOM 0 HA3 GLY A 13 0.407 -16.057 1.553 1.00 0.00 H new ATOM 150 N SER A 14 2.942 -15.484 3.594 1.00 0.00 N ATOM 151 CA SER A 14 3.472 -15.787 4.919 1.00 0.00 C ATOM 152 C SER A 14 3.223 -14.630 5.881 1.00 0.00 C ATOM 153 O SER A 14 4.067 -13.750 6.043 1.00 0.00 O ATOM 154 CB SER A 14 4.970 -16.084 4.837 1.00 0.00 C ATOM 155 OG SER A 14 5.416 -16.779 5.988 1.00 0.00 O ATOM 0 H SER A 14 3.586 -14.975 2.989 1.00 0.00 H new ATOM 0 HA SER A 14 2.955 -16.669 5.297 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.178 -16.677 3.947 1.00 0.00 H new ATOM 0 HB3 SER A 14 5.524 -15.151 4.735 1.00 0.00 H new ATOM 0 HG SER A 14 6.376 -16.958 5.910 1.00 0.00 H new ATOM 161 N GLY A 15 2.055 -14.639 6.518 1.00 0.00 N ATOM 162 CA GLY A 15 1.714 -13.585 7.456 1.00 0.00 C ATOM 163 C GLY A 15 2.049 -12.205 6.925 1.00 0.00 C ATOM 164 O GLY A 15 2.674 -11.401 7.617 1.00 0.00 O ATOM 0 H GLY A 15 1.340 -15.357 6.401 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.649 -13.635 7.682 1.00 0.00 H new ATOM 0 HA3 GLY A 15 2.247 -13.750 8.392 1.00 0.00 H new ATOM 168 N LEU A 16 1.634 -11.930 5.694 1.00 0.00 N ATOM 169 CA LEU A 16 1.894 -10.638 5.069 1.00 0.00 C ATOM 170 C LEU A 16 0.593 -9.883 4.815 1.00 0.00 C ATOM 171 O LEU A 16 0.606 -8.747 4.344 1.00 0.00 O ATOM 172 CB LEU A 16 2.652 -10.828 3.754 1.00 0.00 C ATOM 173 CG LEU A 16 2.265 -12.056 2.928 1.00 0.00 C ATOM 174 CD1 LEU A 16 0.762 -12.090 2.696 1.00 0.00 C ATOM 175 CD2 LEU A 16 3.011 -12.063 1.602 1.00 0.00 C ATOM 0 H LEU A 16 1.116 -12.585 5.108 1.00 0.00 H new ATOM 0 HA LEU A 16 2.506 -10.049 5.752 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.502 -9.940 3.140 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.717 -10.886 3.977 1.00 0.00 H new ATOM 0 HG LEU A 16 2.547 -12.949 3.485 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.505 -12.970 2.107 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.247 -12.132 3.656 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.456 -11.192 2.159 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.724 -12.944 1.027 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.760 -11.164 1.039 1.00 0.00 H new ATOM 0 HD23 LEU A 16 4.085 -12.086 1.789 1.00 0.00 H new ATOM 187 N GLU A 17 -0.528 -10.524 5.133 1.00 0.00 N ATOM 188 CA GLU A 17 -1.837 -9.911 4.940 1.00 0.00 C ATOM 189 C GLU A 17 -1.800 -8.426 5.289 1.00 0.00 C ATOM 190 O GLU A 17 -1.155 -8.020 6.256 1.00 0.00 O ATOM 191 CB GLU A 17 -2.888 -10.621 5.796 1.00 0.00 C ATOM 192 CG GLU A 17 -2.562 -10.625 7.280 1.00 0.00 C ATOM 193 CD GLU A 17 -3.310 -11.704 8.039 1.00 0.00 C ATOM 194 OE1 GLU A 17 -3.008 -12.897 7.828 1.00 0.00 O ATOM 195 OE2 GLU A 17 -4.199 -11.355 8.845 1.00 0.00 O ATOM 0 H GLU A 17 -0.556 -11.465 5.525 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.106 -10.012 3.888 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.853 -10.138 5.646 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -2.990 -11.650 5.452 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -1.490 -10.770 7.412 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.807 -9.651 7.705 1.00 0.00 H new ATOM 202 N CYS A 18 -2.496 -7.620 4.494 1.00 0.00 N ATOM 203 CA CYS A 18 -2.543 -6.180 4.716 1.00 0.00 C ATOM 204 C CYS A 18 -3.040 -5.863 6.124 1.00 0.00 C ATOM 205 O CYS A 18 -4.088 -6.339 6.562 1.00 0.00 O ATOM 206 CB CYS A 18 -3.451 -5.513 3.681 1.00 0.00 C ATOM 207 SG CYS A 18 -4.096 -3.889 4.195 1.00 0.00 S ATOM 0 H CYS A 18 -3.035 -7.940 3.690 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.532 -5.788 4.609 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.897 -5.394 2.750 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.291 -6.175 3.469 1.00 0.00 H new ATOM 0 HG CYS A 18 -5.005 -3.496 3.352 1.00 0.00 H new ATOM 212 N PRO A 19 -2.270 -5.039 6.851 1.00 0.00 N ATOM 213 CA PRO A 19 -2.611 -4.639 8.219 1.00 0.00 C ATOM 214 C PRO A 19 -3.820 -3.711 8.267 1.00 0.00 C ATOM 215 O PRO A 19 -4.593 -3.730 9.226 1.00 0.00 O ATOM 216 CB PRO A 19 -1.356 -3.907 8.698 1.00 0.00 C ATOM 217 CG PRO A 19 -0.708 -3.410 7.452 1.00 0.00 C ATOM 218 CD PRO A 19 -1.008 -4.435 6.393 1.00 0.00 C ATOM 0 HA PRO A 19 -2.884 -5.494 8.837 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -1.609 -3.085 9.368 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -0.694 -4.575 9.249 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -1.100 -2.432 7.171 1.00 0.00 H new ATOM 0 HG3 PRO A 19 0.367 -3.295 7.590 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -1.115 -3.977 5.410 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -0.213 -5.176 6.315 1.00 0.00 H new ATOM 226 N VAL A 20 -3.979 -2.899 7.227 1.00 0.00 N ATOM 227 CA VAL A 20 -5.095 -1.964 7.150 1.00 0.00 C ATOM 228 C VAL A 20 -6.424 -2.674 7.387 1.00 0.00 C ATOM 229 O VAL A 20 -7.237 -2.237 8.202 1.00 0.00 O ATOM 230 CB VAL A 20 -5.141 -1.256 5.783 1.00 0.00 C ATOM 231 CG1 VAL A 20 -6.060 -0.045 5.839 1.00 0.00 C ATOM 232 CG2 VAL A 20 -3.741 -0.852 5.346 1.00 0.00 C ATOM 0 H VAL A 20 -3.349 -2.870 6.426 1.00 0.00 H new ATOM 0 HA VAL A 20 -4.939 -1.220 7.931 1.00 0.00 H new ATOM 0 HB VAL A 20 -5.541 -1.952 5.046 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -6.080 0.442 4.864 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -7.067 -0.365 6.105 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -5.692 0.656 6.588 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -3.792 -0.353 4.378 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -3.312 -0.173 6.082 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -3.115 -1.740 5.264 1.00 0.00 H new ATOM 242 N CYS A 21 -6.638 -3.772 6.670 1.00 0.00 N ATOM 243 CA CYS A 21 -7.867 -4.544 6.801 1.00 0.00 C ATOM 244 C CYS A 21 -7.606 -5.867 7.515 1.00 0.00 C ATOM 245 O CYS A 21 -8.520 -6.478 8.069 1.00 0.00 O ATOM 246 CB CYS A 21 -8.478 -4.808 5.423 1.00 0.00 C ATOM 247 SG CYS A 21 -7.290 -5.433 4.191 1.00 0.00 S ATOM 0 H CYS A 21 -5.975 -4.147 5.992 1.00 0.00 H new ATOM 0 HA CYS A 21 -8.569 -3.962 7.398 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -9.289 -5.529 5.529 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -8.920 -3.884 5.050 1.00 0.00 H new ATOM 0 HG CYS A 21 -6.216 -4.701 4.214 1.00 0.00 H new ATOM 252 N LYS A 22 -6.351 -6.303 7.499 1.00 0.00 N ATOM 253 CA LYS A 22 -5.966 -7.552 8.146 1.00 0.00 C ATOM 254 C LYS A 22 -6.621 -8.745 7.457 1.00 0.00 C ATOM 255 O LYS A 22 -7.064 -9.686 8.115 1.00 0.00 O ATOM 256 CB LYS A 22 -6.358 -7.526 9.625 1.00 0.00 C ATOM 257 CG LYS A 22 -5.856 -6.297 10.365 1.00 0.00 C ATOM 258 CD LYS A 22 -4.479 -6.530 10.963 1.00 0.00 C ATOM 259 CE LYS A 22 -3.935 -5.269 11.617 1.00 0.00 C ATOM 260 NZ LYS A 22 -2.942 -5.580 12.681 1.00 0.00 N ATOM 0 H LYS A 22 -5.583 -5.810 7.045 1.00 0.00 H new ATOM 0 HA LYS A 22 -4.884 -7.656 8.065 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -7.444 -7.570 9.705 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.966 -8.419 10.112 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -5.818 -5.449 9.681 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -6.558 -6.036 11.157 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -4.532 -7.330 11.701 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -3.794 -6.861 10.183 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -3.470 -4.639 10.859 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.759 -4.698 12.045 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -2.595 -4.694 13.102 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -3.392 -6.160 13.417 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -2.143 -6.103 12.268 1.00 0.00 H new ATOM 274 N GLU A 23 -6.675 -8.700 6.130 1.00 0.00 N ATOM 275 CA GLU A 23 -7.275 -9.779 5.354 1.00 0.00 C ATOM 276 C GLU A 23 -6.199 -10.652 4.714 1.00 0.00 C ATOM 277 O GLU A 23 -5.817 -11.686 5.262 1.00 0.00 O ATOM 278 CB GLU A 23 -8.195 -9.209 4.272 1.00 0.00 C ATOM 279 CG GLU A 23 -9.426 -8.511 4.825 1.00 0.00 C ATOM 280 CD GLU A 23 -10.607 -9.449 4.980 1.00 0.00 C ATOM 281 OE1 GLU A 23 -10.686 -10.436 4.220 1.00 0.00 O ATOM 282 OE2 GLU A 23 -11.453 -9.196 5.864 1.00 0.00 O ATOM 0 H GLU A 23 -6.311 -7.929 5.570 1.00 0.00 H new ATOM 0 HA GLU A 23 -7.864 -10.396 6.033 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -7.631 -8.503 3.662 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -8.511 -10.018 3.613 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -9.186 -8.072 5.793 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -9.703 -7.691 4.163 1.00 0.00 H new ATOM 289 N ASP A 24 -5.717 -10.228 3.551 1.00 0.00 N ATOM 290 CA ASP A 24 -4.685 -10.970 2.835 1.00 0.00 C ATOM 291 C ASP A 24 -4.364 -10.305 1.501 1.00 0.00 C ATOM 292 O ASP A 24 -5.070 -9.396 1.063 1.00 0.00 O ATOM 293 CB ASP A 24 -5.132 -12.415 2.605 1.00 0.00 C ATOM 294 CG ASP A 24 -6.573 -12.508 2.142 1.00 0.00 C ATOM 295 OD1 ASP A 24 -7.477 -12.457 3.002 1.00 0.00 O ATOM 296 OD2 ASP A 24 -6.796 -12.632 0.919 1.00 0.00 O ATOM 0 H ASP A 24 -6.024 -9.375 3.084 1.00 0.00 H new ATOM 0 HA ASP A 24 -3.783 -10.970 3.446 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -4.484 -12.879 1.862 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -5.013 -12.981 3.529 1.00 0.00 H new ATOM 301 N TYR A 25 -3.296 -10.764 0.859 1.00 0.00 N ATOM 302 CA TYR A 25 -2.879 -10.211 -0.425 1.00 0.00 C ATOM 303 C TYR A 25 -3.349 -11.095 -1.577 1.00 0.00 C ATOM 304 O TYR A 25 -4.072 -12.069 -1.371 1.00 0.00 O ATOM 305 CB TYR A 25 -1.358 -10.061 -0.469 1.00 0.00 C ATOM 306 CG TYR A 25 -0.839 -8.903 0.353 1.00 0.00 C ATOM 307 CD1 TYR A 25 -1.476 -7.669 0.329 1.00 0.00 C ATOM 308 CD2 TYR A 25 0.288 -9.044 1.153 1.00 0.00 C ATOM 309 CE1 TYR A 25 -1.005 -6.607 1.078 1.00 0.00 C ATOM 310 CE2 TYR A 25 0.765 -7.989 1.907 1.00 0.00 C ATOM 311 CZ TYR A 25 0.115 -6.773 1.865 1.00 0.00 C ATOM 312 OH TYR A 25 0.588 -5.719 2.613 1.00 0.00 O ATOM 0 H TYR A 25 -2.703 -11.518 1.206 1.00 0.00 H new ATOM 0 HA TYR A 25 -3.337 -9.228 -0.535 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -0.900 -10.983 -0.112 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -1.044 -9.930 -1.505 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -2.354 -7.537 -0.285 1.00 0.00 H new ATOM 0 HD2 TYR A 25 0.800 -9.994 1.186 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -1.511 -5.653 1.047 1.00 0.00 H new ATOM 0 HE2 TYR A 25 1.641 -8.116 2.525 1.00 0.00 H new ATOM 0 HH TYR A 25 1.221 -6.052 3.283 1.00 0.00 H new ATOM 322 N ALA A 26 -2.930 -10.747 -2.789 1.00 0.00 N ATOM 323 CA ALA A 26 -3.304 -11.509 -3.974 1.00 0.00 C ATOM 324 C ALA A 26 -2.405 -11.162 -5.156 1.00 0.00 C ATOM 325 O ALA A 26 -2.186 -9.988 -5.459 1.00 0.00 O ATOM 326 CB ALA A 26 -4.763 -11.255 -4.325 1.00 0.00 C ATOM 0 H ALA A 26 -2.332 -9.942 -2.976 1.00 0.00 H new ATOM 0 HA ALA A 26 -3.174 -12.568 -3.751 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -5.029 -11.830 -5.212 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -5.396 -11.559 -3.492 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -4.910 -10.193 -4.523 1.00 0.00 H new ATOM 332 N LEU A 27 -1.887 -12.189 -5.820 1.00 0.00 N ATOM 333 CA LEU A 27 -1.010 -11.992 -6.970 1.00 0.00 C ATOM 334 C LEU A 27 -1.500 -10.837 -7.837 1.00 0.00 C ATOM 335 O LEU A 27 -0.712 -9.999 -8.275 1.00 0.00 O ATOM 336 CB LEU A 27 -0.934 -13.273 -7.803 1.00 0.00 C ATOM 337 CG LEU A 27 -0.028 -14.376 -7.256 1.00 0.00 C ATOM 338 CD1 LEU A 27 -0.300 -15.693 -7.968 1.00 0.00 C ATOM 339 CD2 LEU A 27 1.436 -13.984 -7.399 1.00 0.00 C ATOM 0 H LEU A 27 -2.058 -13.166 -5.583 1.00 0.00 H new ATOM 0 HA LEU A 27 -0.015 -11.747 -6.599 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -1.942 -13.676 -7.906 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -0.591 -13.012 -8.804 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.247 -14.507 -6.196 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.354 -16.466 -7.565 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -1.340 -15.981 -7.815 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -0.109 -15.576 -9.035 1.00 0.00 H new ATOM 0 HD21 LEU A 27 2.066 -14.781 -7.004 1.00 0.00 H new ATOM 0 HD22 LEU A 27 1.669 -13.825 -8.452 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.623 -13.065 -6.843 1.00 0.00 H new ATOM 351 N GLY A 28 -2.807 -10.797 -8.079 1.00 0.00 N ATOM 352 CA GLY A 28 -3.379 -9.739 -8.890 1.00 0.00 C ATOM 353 C GLY A 28 -3.629 -8.471 -8.098 1.00 0.00 C ATOM 354 O GLY A 28 -3.711 -7.383 -8.666 1.00 0.00 O ATOM 0 H GLY A 28 -3.479 -11.479 -7.728 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -2.708 -9.519 -9.720 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -4.318 -10.084 -9.322 1.00 0.00 H new ATOM 358 N GLU A 29 -3.751 -8.612 -6.782 1.00 0.00 N ATOM 359 CA GLU A 29 -3.996 -7.468 -5.911 1.00 0.00 C ATOM 360 C GLU A 29 -2.786 -6.539 -5.881 1.00 0.00 C ATOM 361 O GLU A 29 -1.689 -6.943 -5.493 1.00 0.00 O ATOM 362 CB GLU A 29 -4.326 -7.940 -4.493 1.00 0.00 C ATOM 363 CG GLU A 29 -5.805 -8.208 -4.271 1.00 0.00 C ATOM 364 CD GLU A 29 -6.554 -6.984 -3.781 1.00 0.00 C ATOM 365 OE1 GLU A 29 -6.154 -5.859 -4.148 1.00 0.00 O ATOM 366 OE2 GLU A 29 -7.538 -7.150 -3.030 1.00 0.00 O ATOM 0 H GLU A 29 -3.684 -9.506 -6.296 1.00 0.00 H new ATOM 0 HA GLU A 29 -4.847 -6.916 -6.309 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -3.765 -8.850 -4.282 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -3.991 -7.186 -3.781 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -6.252 -8.553 -5.204 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -5.919 -9.013 -3.546 1.00 0.00 H new ATOM 373 N SER A 30 -2.993 -5.293 -6.292 1.00 0.00 N ATOM 374 CA SER A 30 -1.920 -4.307 -6.317 1.00 0.00 C ATOM 375 C SER A 30 -1.461 -3.967 -4.902 1.00 0.00 C ATOM 376 O SER A 30 -2.122 -3.214 -4.186 1.00 0.00 O ATOM 377 CB SER A 30 -2.381 -3.036 -7.034 1.00 0.00 C ATOM 378 OG SER A 30 -1.304 -2.134 -7.216 1.00 0.00 O ATOM 0 H SER A 30 -3.895 -4.942 -6.613 1.00 0.00 H new ATOM 0 HA SER A 30 -1.079 -4.737 -6.860 1.00 0.00 H new ATOM 0 HB2 SER A 30 -2.809 -3.296 -8.002 1.00 0.00 H new ATOM 0 HB3 SER A 30 -3.169 -2.554 -6.456 1.00 0.00 H new ATOM 0 HG SER A 30 -1.624 -1.331 -7.678 1.00 0.00 H new ATOM 384 N VAL A 31 -0.324 -4.529 -4.504 1.00 0.00 N ATOM 385 CA VAL A 31 0.225 -4.286 -3.176 1.00 0.00 C ATOM 386 C VAL A 31 1.316 -3.221 -3.218 1.00 0.00 C ATOM 387 O VAL A 31 2.034 -3.093 -4.210 1.00 0.00 O ATOM 388 CB VAL A 31 0.805 -5.575 -2.564 1.00 0.00 C ATOM 389 CG1 VAL A 31 -0.249 -6.294 -1.735 1.00 0.00 C ATOM 390 CG2 VAL A 31 1.348 -6.485 -3.655 1.00 0.00 C ATOM 0 H VAL A 31 0.235 -5.156 -5.083 1.00 0.00 H new ATOM 0 HA VAL A 31 -0.598 -3.935 -2.553 1.00 0.00 H new ATOM 0 HB VAL A 31 1.629 -5.304 -1.904 1.00 0.00 H new ATOM 0 HG11 VAL A 31 0.179 -7.202 -1.311 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -0.586 -5.641 -0.930 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -1.096 -6.554 -2.370 1.00 0.00 H new ATOM 0 HG21 VAL A 31 1.754 -7.391 -3.205 1.00 0.00 H new ATOM 0 HG22 VAL A 31 0.544 -6.750 -4.341 1.00 0.00 H new ATOM 0 HG23 VAL A 31 2.136 -5.967 -4.202 1.00 0.00 H new ATOM 400 N ARG A 32 1.435 -2.461 -2.134 1.00 0.00 N ATOM 401 CA ARG A 32 2.438 -1.406 -2.048 1.00 0.00 C ATOM 402 C ARG A 32 3.353 -1.624 -0.846 1.00 0.00 C ATOM 403 O ARG A 32 2.888 -1.936 0.250 1.00 0.00 O ATOM 404 CB ARG A 32 1.762 -0.038 -1.947 1.00 0.00 C ATOM 405 CG ARG A 32 2.573 0.986 -1.168 1.00 0.00 C ATOM 406 CD ARG A 32 2.351 2.393 -1.699 1.00 0.00 C ATOM 407 NE ARG A 32 3.174 3.377 -1.002 1.00 0.00 N ATOM 408 CZ ARG A 32 3.521 4.548 -1.525 1.00 0.00 C ATOM 409 NH1 ARG A 32 3.117 4.880 -2.743 1.00 0.00 N ATOM 410 NH2 ARG A 32 4.272 5.391 -0.828 1.00 0.00 N ATOM 0 H ARG A 32 0.850 -2.556 -1.304 1.00 0.00 H new ATOM 0 HA ARG A 32 3.043 -1.438 -2.954 1.00 0.00 H new ATOM 0 HB2 ARG A 32 1.580 0.343 -2.952 1.00 0.00 H new ATOM 0 HB3 ARG A 32 0.789 -0.157 -1.470 1.00 0.00 H new ATOM 0 HG2 ARG A 32 2.296 0.946 -0.114 1.00 0.00 H new ATOM 0 HG3 ARG A 32 3.632 0.736 -1.229 1.00 0.00 H new ATOM 0 HD2 ARG A 32 2.580 2.419 -2.764 1.00 0.00 H new ATOM 0 HD3 ARG A 32 1.299 2.659 -1.592 1.00 0.00 H new ATOM 0 HE ARG A 32 3.501 3.153 -0.062 1.00 0.00 H new ATOM 0 HH11 ARG A 32 2.538 4.236 -3.282 1.00 0.00 H new ATOM 0 HH12 ARG A 32 3.385 5.780 -3.142 1.00 0.00 H new ATOM 0 HH21 ARG A 32 4.584 5.140 0.110 1.00 0.00 H new ATOM 0 HH22 ARG A 32 4.538 6.290 -1.231 1.00 0.00 H new ATOM 424 N GLN A 33 4.653 -1.457 -1.061 1.00 0.00 N ATOM 425 CA GLN A 33 5.632 -1.636 0.005 1.00 0.00 C ATOM 426 C GLN A 33 6.114 -0.289 0.534 1.00 0.00 C ATOM 427 O GLN A 33 6.318 0.654 -0.232 1.00 0.00 O ATOM 428 CB GLN A 33 6.822 -2.455 -0.499 1.00 0.00 C ATOM 429 CG GLN A 33 7.766 -2.902 0.606 1.00 0.00 C ATOM 430 CD GLN A 33 8.372 -4.265 0.339 1.00 0.00 C ATOM 431 OE1 GLN A 33 8.442 -4.713 -0.805 1.00 0.00 O ATOM 432 NE2 GLN A 33 8.815 -4.933 1.398 1.00 0.00 N ATOM 0 H GLN A 33 5.053 -1.198 -1.963 1.00 0.00 H new ATOM 0 HA GLN A 33 5.149 -2.174 0.821 1.00 0.00 H new ATOM 0 HB2 GLN A 33 6.450 -3.334 -1.025 1.00 0.00 H new ATOM 0 HB3 GLN A 33 7.380 -1.862 -1.224 1.00 0.00 H new ATOM 0 HG2 GLN A 33 8.565 -2.168 0.715 1.00 0.00 H new ATOM 0 HG3 GLN A 33 7.225 -2.928 1.552 1.00 0.00 H new ATOM 0 HE21 GLN A 33 8.737 -4.523 2.329 1.00 0.00 H new ATOM 0 HE22 GLN A 33 9.233 -5.856 1.280 1.00 0.00 H new ATOM 441 N LEU A 34 6.294 -0.206 1.847 1.00 0.00 N ATOM 442 CA LEU A 34 6.752 1.027 2.480 1.00 0.00 C ATOM 443 C LEU A 34 8.250 0.970 2.761 1.00 0.00 C ATOM 444 O LEU A 34 8.858 -0.099 2.809 1.00 0.00 O ATOM 445 CB LEU A 34 5.986 1.271 3.781 1.00 0.00 C ATOM 446 CG LEU A 34 4.580 1.852 3.633 1.00 0.00 C ATOM 447 CD1 LEU A 34 4.042 2.299 4.983 1.00 0.00 C ATOM 448 CD2 LEU A 34 4.583 3.012 2.648 1.00 0.00 C ATOM 0 H LEU A 34 6.130 -0.977 2.495 1.00 0.00 H new ATOM 0 HA LEU A 34 6.561 1.852 1.794 1.00 0.00 H new ATOM 0 HB2 LEU A 34 5.912 0.326 4.318 1.00 0.00 H new ATOM 0 HB3 LEU A 34 6.573 1.946 4.404 1.00 0.00 H new ATOM 0 HG LEU A 34 3.925 1.072 3.244 1.00 0.00 H new ATOM 0 HD11 LEU A 34 3.040 2.710 4.858 1.00 0.00 H new ATOM 0 HD12 LEU A 34 4.002 1.445 5.660 1.00 0.00 H new ATOM 0 HD13 LEU A 34 4.698 3.063 5.401 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.574 3.413 2.555 1.00 0.00 H new ATOM 0 HD22 LEU A 34 5.252 3.793 3.008 1.00 0.00 H new ATOM 0 HD23 LEU A 34 4.925 2.662 1.674 1.00 0.00 H new ATOM 460 N PRO A 35 8.861 2.149 2.955 1.00 0.00 N ATOM 461 CA PRO A 35 10.295 2.260 3.238 1.00 0.00 C ATOM 462 C PRO A 35 10.655 1.735 4.623 1.00 0.00 C ATOM 463 O PRO A 35 11.795 1.865 5.071 1.00 0.00 O ATOM 464 CB PRO A 35 10.558 3.766 3.152 1.00 0.00 C ATOM 465 CG PRO A 35 9.244 4.398 3.457 1.00 0.00 C ATOM 466 CD PRO A 35 8.199 3.463 2.912 1.00 0.00 C ATOM 0 HA PRO A 35 10.894 1.668 2.546 1.00 0.00 H new ATOM 0 HB2 PRO A 35 11.321 4.076 3.866 1.00 0.00 H new ATOM 0 HB3 PRO A 35 10.913 4.050 2.161 1.00 0.00 H new ATOM 0 HG2 PRO A 35 9.119 4.540 4.530 1.00 0.00 H new ATOM 0 HG3 PRO A 35 9.167 5.382 2.994 1.00 0.00 H new ATOM 0 HD2 PRO A 35 7.293 3.476 3.518 1.00 0.00 H new ATOM 0 HD3 PRO A 35 7.908 3.733 1.897 1.00 0.00 H new ATOM 474 N CYS A 36 9.677 1.141 5.298 1.00 0.00 N ATOM 475 CA CYS A 36 9.889 0.596 6.633 1.00 0.00 C ATOM 476 C CYS A 36 9.755 -0.925 6.628 1.00 0.00 C ATOM 477 O CYS A 36 9.669 -1.554 7.681 1.00 0.00 O ATOM 478 CB CYS A 36 8.891 1.203 7.620 1.00 0.00 C ATOM 479 SG CYS A 36 7.148 1.026 7.119 1.00 0.00 S ATOM 0 H CYS A 36 8.728 1.025 4.942 1.00 0.00 H new ATOM 0 HA CYS A 36 10.901 0.853 6.946 1.00 0.00 H new ATOM 0 HB2 CYS A 36 9.028 0.733 8.594 1.00 0.00 H new ATOM 0 HB3 CYS A 36 9.117 2.262 7.743 1.00 0.00 H new ATOM 0 HG CYS A 36 6.603 0.050 7.783 1.00 0.00 H new ATOM 484 N ASN A 37 9.739 -1.507 5.434 1.00 0.00 N ATOM 485 CA ASN A 37 9.615 -2.953 5.290 1.00 0.00 C ATOM 486 C ASN A 37 8.197 -3.413 5.615 1.00 0.00 C ATOM 487 O ASN A 37 7.995 -4.484 6.188 1.00 0.00 O ATOM 488 CB ASN A 37 10.615 -3.665 6.204 1.00 0.00 C ATOM 489 CG ASN A 37 11.865 -2.841 6.445 1.00 0.00 C ATOM 490 OD1 ASN A 37 12.702 -2.687 5.556 1.00 0.00 O ATOM 491 ND2 ASN A 37 11.996 -2.305 7.654 1.00 0.00 N ATOM 0 H ASN A 37 9.810 -1.000 4.552 1.00 0.00 H new ATOM 0 HA ASN A 37 9.833 -3.209 4.253 1.00 0.00 H new ATOM 0 HB2 ASN A 37 10.138 -3.884 7.159 1.00 0.00 H new ATOM 0 HB3 ASN A 37 10.893 -4.621 5.760 1.00 0.00 H new ATOM 0 HD21 ASN A 37 12.816 -1.740 7.875 1.00 0.00 H new ATOM 0 HD22 ASN A 37 11.277 -2.459 8.361 1.00 0.00 H new ATOM 498 N HIS A 38 7.216 -2.595 5.244 1.00 0.00 N ATOM 499 CA HIS A 38 5.816 -2.918 5.495 1.00 0.00 C ATOM 500 C HIS A 38 4.982 -2.739 4.230 1.00 0.00 C ATOM 501 O HIS A 38 5.000 -1.676 3.607 1.00 0.00 O ATOM 502 CB HIS A 38 5.260 -2.038 6.615 1.00 0.00 C ATOM 503 CG HIS A 38 5.723 -2.442 7.980 1.00 0.00 C ATOM 504 ND1 HIS A 38 6.115 -1.534 8.942 1.00 0.00 N ATOM 505 CD2 HIS A 38 5.854 -3.666 8.544 1.00 0.00 C ATOM 506 CE1 HIS A 38 6.469 -2.182 10.037 1.00 0.00 C ATOM 507 NE2 HIS A 38 6.319 -3.477 9.823 1.00 0.00 N ATOM 0 H HIS A 38 7.365 -1.705 4.769 1.00 0.00 H new ATOM 0 HA HIS A 38 5.759 -3.962 5.802 1.00 0.00 H new ATOM 0 HB2 HIS A 38 5.552 -1.004 6.432 1.00 0.00 H new ATOM 0 HB3 HIS A 38 4.171 -2.071 6.585 1.00 0.00 H new ATOM 0 HD2 HIS A 38 5.634 -4.614 8.076 1.00 0.00 H new ATOM 0 HE1 HIS A 38 6.821 -1.730 10.952 1.00 0.00 H new ATOM 0 HE2 HIS A 38 6.516 -4.216 10.498 1.00 0.00 H new ATOM 515 N LEU A 39 4.254 -3.784 3.854 1.00 0.00 N ATOM 516 CA LEU A 39 3.413 -3.743 2.662 1.00 0.00 C ATOM 517 C LEU A 39 1.968 -3.421 3.026 1.00 0.00 C ATOM 518 O LEU A 39 1.545 -3.617 4.166 1.00 0.00 O ATOM 519 CB LEU A 39 3.479 -5.079 1.922 1.00 0.00 C ATOM 520 CG LEU A 39 4.703 -5.293 1.031 1.00 0.00 C ATOM 521 CD1 LEU A 39 5.075 -6.767 0.980 1.00 0.00 C ATOM 522 CD2 LEU A 39 4.443 -4.758 -0.370 1.00 0.00 C ATOM 0 H LEU A 39 4.229 -4.671 4.357 1.00 0.00 H new ATOM 0 HA LEU A 39 3.788 -2.954 2.010 1.00 0.00 H new ATOM 0 HB2 LEU A 39 3.446 -5.882 2.659 1.00 0.00 H new ATOM 0 HB3 LEU A 39 2.585 -5.175 1.306 1.00 0.00 H new ATOM 0 HG LEU A 39 5.541 -4.742 1.459 1.00 0.00 H new ATOM 0 HD11 LEU A 39 5.948 -6.900 0.341 1.00 0.00 H new ATOM 0 HD12 LEU A 39 5.304 -7.119 1.986 1.00 0.00 H new ATOM 0 HD13 LEU A 39 4.240 -7.339 0.576 1.00 0.00 H new ATOM 0 HD21 LEU A 39 5.325 -4.919 -0.990 1.00 0.00 H new ATOM 0 HD22 LEU A 39 3.592 -5.280 -0.807 1.00 0.00 H new ATOM 0 HD23 LEU A 39 4.226 -3.691 -0.318 1.00 0.00 H new ATOM 534 N PHE A 40 1.213 -2.927 2.050 1.00 0.00 N ATOM 535 CA PHE A 40 -0.186 -2.579 2.267 1.00 0.00 C ATOM 536 C PHE A 40 -0.946 -2.530 0.945 1.00 0.00 C ATOM 537 O PHE A 40 -0.399 -2.134 -0.084 1.00 0.00 O ATOM 538 CB PHE A 40 -0.293 -1.229 2.980 1.00 0.00 C ATOM 539 CG PHE A 40 0.554 -1.135 4.216 1.00 0.00 C ATOM 540 CD1 PHE A 40 1.927 -0.974 4.121 1.00 0.00 C ATOM 541 CD2 PHE A 40 -0.023 -1.206 5.474 1.00 0.00 C ATOM 542 CE1 PHE A 40 2.709 -0.888 5.257 1.00 0.00 C ATOM 543 CE2 PHE A 40 0.754 -1.120 6.614 1.00 0.00 C ATOM 544 CZ PHE A 40 2.122 -0.960 6.505 1.00 0.00 C ATOM 0 H PHE A 40 1.547 -2.759 1.101 1.00 0.00 H new ATOM 0 HA PHE A 40 -0.633 -3.350 2.894 1.00 0.00 H new ATOM 0 HB2 PHE A 40 -0.002 -0.438 2.289 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -1.334 -1.050 3.248 1.00 0.00 H new ATOM 0 HD1 PHE A 40 2.391 -0.915 3.148 1.00 0.00 H new ATOM 0 HD2 PHE A 40 -1.092 -1.330 5.565 1.00 0.00 H new ATOM 0 HE1 PHE A 40 3.778 -0.765 5.169 1.00 0.00 H new ATOM 0 HE2 PHE A 40 0.292 -1.178 7.589 1.00 0.00 H new ATOM 0 HZ PHE A 40 2.731 -0.891 7.394 1.00 0.00 H new ATOM 554 N HIS A 41 -2.211 -2.938 0.981 1.00 0.00 N ATOM 555 CA HIS A 41 -3.047 -2.941 -0.214 1.00 0.00 C ATOM 556 C HIS A 41 -3.016 -1.580 -0.903 1.00 0.00 C ATOM 557 O HIS A 41 -3.140 -0.542 -0.253 1.00 0.00 O ATOM 558 CB HIS A 41 -4.486 -3.311 0.146 1.00 0.00 C ATOM 559 CG HIS A 41 -4.681 -4.772 0.410 1.00 0.00 C ATOM 560 ND1 HIS A 41 -5.413 -5.253 1.475 1.00 0.00 N ATOM 561 CD2 HIS A 41 -4.236 -5.860 -0.260 1.00 0.00 C ATOM 562 CE1 HIS A 41 -5.407 -6.574 1.450 1.00 0.00 C ATOM 563 NE2 HIS A 41 -4.700 -6.968 0.406 1.00 0.00 N ATOM 0 H HIS A 41 -2.679 -3.270 1.824 1.00 0.00 H new ATOM 0 HA HIS A 41 -2.650 -3.686 -0.903 1.00 0.00 H new ATOM 0 HB2 HIS A 41 -4.787 -2.747 1.029 1.00 0.00 H new ATOM 0 HB3 HIS A 41 -5.145 -3.006 -0.667 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -3.629 -5.858 -1.153 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -5.897 -7.222 2.162 1.00 0.00 H new ATOM 0 HE2 HIS A 41 -4.527 -7.937 0.138 1.00 0.00 H new ATOM 571 N ASP A 42 -2.850 -1.593 -2.221 1.00 0.00 N ATOM 572 CA ASP A 42 -2.803 -0.360 -2.998 1.00 0.00 C ATOM 573 C ASP A 42 -4.105 0.421 -2.857 1.00 0.00 C ATOM 574 O ASP A 42 -4.209 1.562 -3.309 1.00 0.00 O ATOM 575 CB ASP A 42 -2.537 -0.670 -4.472 1.00 0.00 C ATOM 576 CG ASP A 42 -2.593 0.569 -5.343 1.00 0.00 C ATOM 577 OD1 ASP A 42 -3.691 0.897 -5.839 1.00 0.00 O ATOM 578 OD2 ASP A 42 -1.538 1.211 -5.530 1.00 0.00 O ATOM 0 H ASP A 42 -2.746 -2.444 -2.774 1.00 0.00 H new ATOM 0 HA ASP A 42 -1.989 0.253 -2.611 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -1.557 -1.136 -4.571 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -3.271 -1.393 -4.826 1.00 0.00 H new ATOM 583 N SER A 43 -5.098 -0.201 -2.228 1.00 0.00 N ATOM 584 CA SER A 43 -6.396 0.434 -2.032 1.00 0.00 C ATOM 585 C SER A 43 -6.617 0.774 -0.561 1.00 0.00 C ATOM 586 O SER A 43 -7.592 1.438 -0.206 1.00 0.00 O ATOM 587 CB SER A 43 -7.515 -0.483 -2.529 1.00 0.00 C ATOM 588 OG SER A 43 -8.787 0.111 -2.329 1.00 0.00 O ATOM 0 H SER A 43 -5.028 -1.144 -1.846 1.00 0.00 H new ATOM 0 HA SER A 43 -6.412 1.360 -2.607 1.00 0.00 H new ATOM 0 HB2 SER A 43 -7.372 -0.696 -3.588 1.00 0.00 H new ATOM 0 HB3 SER A 43 -7.469 -1.437 -2.003 1.00 0.00 H new ATOM 0 HG SER A 43 -8.759 0.684 -1.534 1.00 0.00 H new ATOM 594 N CYS A 44 -5.705 0.315 0.289 1.00 0.00 N ATOM 595 CA CYS A 44 -5.799 0.569 1.722 1.00 0.00 C ATOM 596 C CYS A 44 -4.777 1.616 2.157 1.00 0.00 C ATOM 597 O CYS A 44 -5.035 2.412 3.061 1.00 0.00 O ATOM 598 CB CYS A 44 -5.583 -0.726 2.506 1.00 0.00 C ATOM 599 SG CYS A 44 -6.901 -1.963 2.277 1.00 0.00 S ATOM 0 H CYS A 44 -4.892 -0.235 0.011 1.00 0.00 H new ATOM 0 HA CYS A 44 -6.798 0.951 1.933 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -4.631 -1.165 2.206 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -5.504 -0.487 3.567 1.00 0.00 H new ATOM 0 HG CYS A 44 -6.371 -3.110 1.973 1.00 0.00 H new ATOM 604 N ILE A 45 -3.618 1.609 1.506 1.00 0.00 N ATOM 605 CA ILE A 45 -2.559 2.559 1.825 1.00 0.00 C ATOM 606 C ILE A 45 -2.732 3.858 1.045 1.00 0.00 C ATOM 607 O ILE A 45 -2.622 4.949 1.604 1.00 0.00 O ATOM 608 CB ILE A 45 -1.168 1.972 1.520 1.00 0.00 C ATOM 609 CG1 ILE A 45 -0.129 2.537 2.491 1.00 0.00 C ATOM 610 CG2 ILE A 45 -0.772 2.267 0.081 1.00 0.00 C ATOM 611 CD1 ILE A 45 -0.518 2.391 3.945 1.00 0.00 C ATOM 0 H ILE A 45 -3.389 0.957 0.756 1.00 0.00 H new ATOM 0 HA ILE A 45 -2.632 2.767 2.892 1.00 0.00 H new ATOM 0 HB ILE A 45 -1.209 0.891 1.650 1.00 0.00 H new ATOM 0 HG12 ILE A 45 0.823 2.032 2.326 1.00 0.00 H new ATOM 0 HG13 ILE A 45 0.027 3.593 2.269 1.00 0.00 H new ATOM 0 HG21 ILE A 45 0.213 1.846 -0.119 1.00 0.00 H new ATOM 0 HG22 ILE A 45 -1.501 1.822 -0.596 1.00 0.00 H new ATOM 0 HG23 ILE A 45 -0.744 3.345 -0.075 1.00 0.00 H new ATOM 0 HD11 ILE A 45 0.265 2.813 4.575 1.00 0.00 H new ATOM 0 HD12 ILE A 45 -1.454 2.920 4.126 1.00 0.00 H new ATOM 0 HD13 ILE A 45 -0.646 1.335 4.183 1.00 0.00 H new ATOM 623 N VAL A 46 -3.007 3.732 -0.250 1.00 0.00 N ATOM 624 CA VAL A 46 -3.199 4.896 -1.107 1.00 0.00 C ATOM 625 C VAL A 46 -4.044 5.957 -0.411 1.00 0.00 C ATOM 626 O VAL A 46 -3.625 7.100 -0.229 1.00 0.00 O ATOM 627 CB VAL A 46 -3.872 4.509 -2.437 1.00 0.00 C ATOM 628 CG1 VAL A 46 -4.753 5.643 -2.939 1.00 0.00 C ATOM 629 CG2 VAL A 46 -2.825 4.136 -3.475 1.00 0.00 C ATOM 0 H VAL A 46 -3.102 2.836 -0.728 1.00 0.00 H new ATOM 0 HA VAL A 46 -2.209 5.303 -1.315 1.00 0.00 H new ATOM 0 HB VAL A 46 -4.505 3.638 -2.265 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -5.220 5.352 -3.880 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -5.526 5.857 -2.201 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -4.145 6.534 -3.097 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -3.318 3.865 -4.408 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -2.164 4.986 -3.647 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -2.241 3.289 -3.115 1.00 0.00 H new ATOM 639 N PRO A 47 -5.266 5.572 -0.012 1.00 0.00 N ATOM 640 CA PRO A 47 -6.196 6.475 0.672 1.00 0.00 C ATOM 641 C PRO A 47 -5.737 6.822 2.084 1.00 0.00 C ATOM 642 O PRO A 47 -6.288 7.717 2.724 1.00 0.00 O ATOM 643 CB PRO A 47 -7.500 5.673 0.716 1.00 0.00 C ATOM 644 CG PRO A 47 -7.071 4.248 0.655 1.00 0.00 C ATOM 645 CD PRO A 47 -5.831 4.224 -0.195 1.00 0.00 C ATOM 0 HA PRO A 47 -6.284 7.433 0.159 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -8.061 5.879 1.628 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -8.149 5.927 -0.122 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -6.868 3.859 1.653 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -7.853 3.623 0.222 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -5.136 3.450 0.130 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -6.064 4.025 -1.241 1.00 0.00 H new ATOM 653 N TRP A 48 -4.724 6.108 2.563 1.00 0.00 N ATOM 654 CA TRP A 48 -4.190 6.342 3.900 1.00 0.00 C ATOM 655 C TRP A 48 -3.103 7.411 3.873 1.00 0.00 C ATOM 656 O TRP A 48 -3.222 8.448 4.528 1.00 0.00 O ATOM 657 CB TRP A 48 -3.630 5.043 4.482 1.00 0.00 C ATOM 658 CG TRP A 48 -2.936 5.232 5.797 1.00 0.00 C ATOM 659 CD1 TRP A 48 -1.594 5.380 6.002 1.00 0.00 C ATOM 660 CD2 TRP A 48 -3.550 5.291 7.089 1.00 0.00 C ATOM 661 NE1 TRP A 48 -1.337 5.527 7.343 1.00 0.00 N ATOM 662 CE2 TRP A 48 -2.520 5.477 8.031 1.00 0.00 C ATOM 663 CE3 TRP A 48 -4.870 5.206 7.541 1.00 0.00 C ATOM 664 CZ2 TRP A 48 -2.771 5.579 9.397 1.00 0.00 C ATOM 665 CZ3 TRP A 48 -5.117 5.307 8.897 1.00 0.00 C ATOM 666 CH2 TRP A 48 -4.072 5.492 9.812 1.00 0.00 C ATOM 0 H TRP A 48 -4.257 5.363 2.046 1.00 0.00 H new ATOM 0 HA TRP A 48 -5.004 6.695 4.533 1.00 0.00 H new ATOM 0 HB2 TRP A 48 -4.444 4.329 4.608 1.00 0.00 H new ATOM 0 HB3 TRP A 48 -2.930 4.606 3.770 1.00 0.00 H new ATOM 0 HD1 TRP A 48 -0.845 5.381 5.224 1.00 0.00 H new ATOM 0 HE1 TRP A 48 -0.414 5.653 7.759 1.00 0.00 H new ATOM 0 HE3 TRP A 48 -5.682 5.064 6.843 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 -1.967 5.722 10.104 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 -6.133 5.242 9.258 1.00 0.00 H new ATOM 0 HH2 TRP A 48 -4.298 5.567 10.865 1.00 0.00 H new ATOM 677 N LEU A 49 -2.045 7.154 3.112 1.00 0.00 N ATOM 678 CA LEU A 49 -0.937 8.096 2.999 1.00 0.00 C ATOM 679 C LEU A 49 -1.434 9.474 2.576 1.00 0.00 C ATOM 680 O LEU A 49 -0.869 10.495 2.967 1.00 0.00 O ATOM 681 CB LEU A 49 0.095 7.582 1.993 1.00 0.00 C ATOM 682 CG LEU A 49 0.464 6.103 2.107 1.00 0.00 C ATOM 683 CD1 LEU A 49 1.502 5.729 1.060 1.00 0.00 C ATOM 684 CD2 LEU A 49 0.978 5.787 3.505 1.00 0.00 C ATOM 0 H LEU A 49 -1.931 6.301 2.564 1.00 0.00 H new ATOM 0 HA LEU A 49 -0.467 8.185 3.979 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -0.285 7.765 0.988 1.00 0.00 H new ATOM 0 HB3 LEU A 49 1.005 8.172 2.102 1.00 0.00 H new ATOM 0 HG LEU A 49 -0.433 5.511 1.928 1.00 0.00 H new ATOM 0 HD11 LEU A 49 1.752 4.673 1.157 1.00 0.00 H new ATOM 0 HD12 LEU A 49 1.099 5.917 0.065 1.00 0.00 H new ATOM 0 HD13 LEU A 49 2.400 6.329 1.207 1.00 0.00 H new ATOM 0 HD21 LEU A 49 1.236 4.730 3.568 1.00 0.00 H new ATOM 0 HD22 LEU A 49 1.863 6.389 3.712 1.00 0.00 H new ATOM 0 HD23 LEU A 49 0.204 6.016 4.238 1.00 0.00 H new ATOM 696 N GLU A 50 -2.496 9.495 1.777 1.00 0.00 N ATOM 697 CA GLU A 50 -3.070 10.749 1.302 1.00 0.00 C ATOM 698 C GLU A 50 -3.705 11.526 2.451 1.00 0.00 C ATOM 699 O GLU A 50 -4.195 12.639 2.264 1.00 0.00 O ATOM 700 CB GLU A 50 -4.113 10.479 0.216 1.00 0.00 C ATOM 701 CG GLU A 50 -3.510 10.113 -1.130 1.00 0.00 C ATOM 702 CD GLU A 50 -4.480 10.317 -2.278 1.00 0.00 C ATOM 703 OE1 GLU A 50 -5.696 10.125 -2.070 1.00 0.00 O ATOM 704 OE2 GLU A 50 -4.022 10.669 -3.385 1.00 0.00 O ATOM 0 H GLU A 50 -2.976 8.659 1.445 1.00 0.00 H new ATOM 0 HA GLU A 50 -2.265 11.351 0.880 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -4.766 9.670 0.544 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -4.738 11.364 0.096 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -2.618 10.716 -1.301 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -3.191 9.071 -1.110 1.00 0.00 H new ATOM 711 N GLN A 51 -3.692 10.930 3.639 1.00 0.00 N ATOM 712 CA GLN A 51 -4.268 11.565 4.818 1.00 0.00 C ATOM 713 C GLN A 51 -3.249 11.635 5.951 1.00 0.00 C ATOM 714 O GLN A 51 -3.168 12.634 6.667 1.00 0.00 O ATOM 715 CB GLN A 51 -5.510 10.802 5.280 1.00 0.00 C ATOM 716 CG GLN A 51 -6.773 11.181 4.525 1.00 0.00 C ATOM 717 CD GLN A 51 -7.525 12.323 5.180 1.00 0.00 C ATOM 718 OE1 GLN A 51 -7.051 12.918 6.149 1.00 0.00 O ATOM 719 NE2 GLN A 51 -8.703 12.635 4.654 1.00 0.00 N ATOM 0 H GLN A 51 -3.289 10.009 3.810 1.00 0.00 H new ATOM 0 HA GLN A 51 -4.555 12.581 4.548 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -5.334 9.733 5.163 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -5.664 10.985 6.343 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -6.511 11.461 3.505 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -7.427 10.311 4.459 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -9.057 12.115 3.851 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -9.254 13.395 5.053 1.00 0.00 H new ATOM 728 N HIS A 52 -2.473 10.568 6.109 1.00 0.00 N ATOM 729 CA HIS A 52 -1.459 10.508 7.156 1.00 0.00 C ATOM 730 C HIS A 52 -0.057 10.515 6.554 1.00 0.00 C ATOM 731 O HIS A 52 0.915 10.864 7.225 1.00 0.00 O ATOM 732 CB HIS A 52 -1.652 9.257 8.013 1.00 0.00 C ATOM 733 CG HIS A 52 -3.086 8.970 8.338 1.00 0.00 C ATOM 734 ND1 HIS A 52 -3.645 9.234 9.571 1.00 0.00 N ATOM 735 CD2 HIS A 52 -4.076 8.440 7.583 1.00 0.00 C ATOM 736 CE1 HIS A 52 -4.917 8.877 9.560 1.00 0.00 C ATOM 737 NE2 HIS A 52 -5.204 8.393 8.365 1.00 0.00 N ATOM 0 H HIS A 52 -2.527 9.733 5.526 1.00 0.00 H new ATOM 0 HA HIS A 52 -1.570 11.390 7.786 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -1.228 8.400 7.491 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -1.093 9.373 8.942 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -3.994 8.115 6.556 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -5.605 8.966 10.388 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -6.115 8.041 8.071 1.00 0.00 H new ATOM 745 N ASP A 53 0.040 10.127 5.288 1.00 0.00 N ATOM 746 CA ASP A 53 1.324 10.089 4.596 1.00 0.00 C ATOM 747 C ASP A 53 2.373 9.369 5.437 1.00 0.00 C ATOM 748 O ASP A 53 3.518 9.811 5.531 1.00 0.00 O ATOM 749 CB ASP A 53 1.796 11.507 4.273 1.00 0.00 C ATOM 750 CG ASP A 53 2.213 12.274 5.512 1.00 0.00 C ATOM 751 OD1 ASP A 53 3.397 12.178 5.898 1.00 0.00 O ATOM 752 OD2 ASP A 53 1.357 12.970 6.097 1.00 0.00 O ATOM 0 H ASP A 53 -0.754 9.834 4.719 1.00 0.00 H new ATOM 0 HA ASP A 53 1.191 9.539 3.665 1.00 0.00 H new ATOM 0 HB2 ASP A 53 2.636 11.458 3.580 1.00 0.00 H new ATOM 0 HB3 ASP A 53 0.996 12.047 3.767 1.00 0.00 H new ATOM 757 N SER A 54 1.975 8.257 6.047 1.00 0.00 N ATOM 758 CA SER A 54 2.879 7.479 6.885 1.00 0.00 C ATOM 759 C SER A 54 2.406 6.033 6.997 1.00 0.00 C ATOM 760 O SER A 54 1.366 5.663 6.452 1.00 0.00 O ATOM 761 CB SER A 54 2.983 8.103 8.277 1.00 0.00 C ATOM 762 OG SER A 54 3.164 9.506 8.195 1.00 0.00 O ATOM 0 H SER A 54 1.032 7.875 5.976 1.00 0.00 H new ATOM 0 HA SER A 54 3.864 7.486 6.418 1.00 0.00 H new ATOM 0 HB2 SER A 54 2.080 7.882 8.846 1.00 0.00 H new ATOM 0 HB3 SER A 54 3.818 7.657 8.818 1.00 0.00 H new ATOM 0 HG SER A 54 2.304 9.936 8.004 1.00 0.00 H new ATOM 768 N CYS A 55 3.178 5.218 7.709 1.00 0.00 N ATOM 769 CA CYS A 55 2.840 3.812 7.894 1.00 0.00 C ATOM 770 C CYS A 55 1.790 3.644 8.988 1.00 0.00 C ATOM 771 O CYS A 55 1.983 4.045 10.136 1.00 0.00 O ATOM 772 CB CYS A 55 4.093 3.007 8.247 1.00 0.00 C ATOM 773 SG CYS A 55 3.818 1.209 8.347 1.00 0.00 S ATOM 0 H CYS A 55 4.042 5.508 8.167 1.00 0.00 H new ATOM 0 HA CYS A 55 2.427 3.437 6.958 1.00 0.00 H new ATOM 0 HB2 CYS A 55 4.862 3.205 7.500 1.00 0.00 H new ATOM 0 HB3 CYS A 55 4.480 3.358 9.203 1.00 0.00 H new ATOM 0 HG CYS A 55 2.974 0.847 7.426 1.00 0.00 H new ATOM 778 N PRO A 56 0.649 3.038 8.625 1.00 0.00 N ATOM 779 CA PRO A 56 -0.454 2.802 9.561 1.00 0.00 C ATOM 780 C PRO A 56 -0.112 1.748 10.608 1.00 0.00 C ATOM 781 O PRO A 56 -0.959 1.359 11.412 1.00 0.00 O ATOM 782 CB PRO A 56 -1.587 2.310 8.657 1.00 0.00 C ATOM 783 CG PRO A 56 -0.898 1.721 7.474 1.00 0.00 C ATOM 784 CD PRO A 56 0.350 2.535 7.274 1.00 0.00 C ATOM 0 HA PRO A 56 -0.703 3.697 10.131 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -2.205 1.570 9.164 1.00 0.00 H new ATOM 0 HB3 PRO A 56 -2.245 3.129 8.365 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -0.656 0.672 7.645 1.00 0.00 H new ATOM 0 HG3 PRO A 56 -1.536 1.761 6.591 1.00 0.00 H new ATOM 0 HD2 PRO A 56 1.166 1.929 6.881 1.00 0.00 H new ATOM 0 HD3 PRO A 56 0.189 3.350 6.568 1.00 0.00 H new ATOM 792 N VAL A 57 1.136 1.289 10.593 1.00 0.00 N ATOM 793 CA VAL A 57 1.591 0.280 11.542 1.00 0.00 C ATOM 794 C VAL A 57 2.636 0.853 12.493 1.00 0.00 C ATOM 795 O VAL A 57 2.446 0.863 13.710 1.00 0.00 O ATOM 796 CB VAL A 57 2.185 -0.943 10.820 1.00 0.00 C ATOM 797 CG1 VAL A 57 2.765 -1.927 11.825 1.00 0.00 C ATOM 798 CG2 VAL A 57 1.130 -1.614 9.953 1.00 0.00 C ATOM 0 H VAL A 57 1.850 1.600 9.934 1.00 0.00 H new ATOM 0 HA VAL A 57 0.717 -0.035 12.113 1.00 0.00 H new ATOM 0 HB VAL A 57 2.993 -0.603 10.172 1.00 0.00 H new ATOM 0 HG11 VAL A 57 3.180 -2.785 11.296 1.00 0.00 H new ATOM 0 HG12 VAL A 57 3.552 -1.439 12.399 1.00 0.00 H new ATOM 0 HG13 VAL A 57 1.978 -2.263 12.501 1.00 0.00 H new ATOM 0 HG21 VAL A 57 1.567 -2.477 9.450 1.00 0.00 H new ATOM 0 HG22 VAL A 57 0.299 -1.941 10.578 1.00 0.00 H new ATOM 0 HG23 VAL A 57 0.767 -0.906 9.209 1.00 0.00 H new ATOM 808 N CYS A 58 3.742 1.329 11.930 1.00 0.00 N ATOM 809 CA CYS A 58 4.819 1.904 12.727 1.00 0.00 C ATOM 810 C CYS A 58 4.896 3.415 12.528 1.00 0.00 C ATOM 811 O CYS A 58 5.562 4.118 13.288 1.00 0.00 O ATOM 812 CB CYS A 58 6.156 1.261 12.353 1.00 0.00 C ATOM 813 SG CYS A 58 6.631 1.493 10.610 1.00 0.00 S ATOM 0 H CYS A 58 3.916 1.328 10.925 1.00 0.00 H new ATOM 0 HA CYS A 58 4.607 1.704 13.777 1.00 0.00 H new ATOM 0 HB2 CYS A 58 6.937 1.676 12.990 1.00 0.00 H new ATOM 0 HB3 CYS A 58 6.105 0.193 12.566 1.00 0.00 H new ATOM 0 HG CYS A 58 5.579 1.377 9.855 1.00 0.00 H new ATOM 818 N ARG A 59 4.209 3.907 11.502 1.00 0.00 N ATOM 819 CA ARG A 59 4.199 5.334 11.203 1.00 0.00 C ATOM 820 C ARG A 59 5.614 5.845 10.947 1.00 0.00 C ATOM 821 O ARG A 59 6.030 6.861 11.504 1.00 0.00 O ATOM 822 CB ARG A 59 3.565 6.114 12.356 1.00 0.00 C ATOM 823 CG ARG A 59 2.291 5.482 12.891 1.00 0.00 C ATOM 824 CD ARG A 59 1.059 6.034 12.192 1.00 0.00 C ATOM 825 NE ARG A 59 -0.086 6.129 13.093 1.00 0.00 N ATOM 826 CZ ARG A 59 -1.131 6.920 12.874 1.00 0.00 C ATOM 827 NH1 ARG A 59 -1.174 7.681 11.789 1.00 0.00 N ATOM 828 NH2 ARG A 59 -2.134 6.952 13.741 1.00 0.00 N ATOM 0 H ARG A 59 3.652 3.338 10.864 1.00 0.00 H new ATOM 0 HA ARG A 59 3.607 5.487 10.301 1.00 0.00 H new ATOM 0 HB2 ARG A 59 4.288 6.197 13.168 1.00 0.00 H new ATOM 0 HB3 ARG A 59 3.345 7.127 12.020 1.00 0.00 H new ATOM 0 HG2 ARG A 59 2.335 4.401 12.754 1.00 0.00 H new ATOM 0 HG3 ARG A 59 2.215 5.665 13.963 1.00 0.00 H new ATOM 0 HD2 ARG A 59 1.284 7.021 11.787 1.00 0.00 H new ATOM 0 HD3 ARG A 59 0.804 5.393 11.348 1.00 0.00 H new ATOM 0 HE ARG A 59 -0.084 5.557 13.937 1.00 0.00 H new ATOM 0 HH11 ARG A 59 -0.404 7.660 11.120 1.00 0.00 H new ATOM 0 HH12 ARG A 59 -1.977 8.287 11.623 1.00 0.00 H new ATOM 0 HH21 ARG A 59 -2.104 6.369 14.577 1.00 0.00 H new ATOM 0 HH22 ARG A 59 -2.935 7.560 13.571 1.00 0.00 H new ATOM 842 N LYS A 60 6.350 5.134 10.100 1.00 0.00 N ATOM 843 CA LYS A 60 7.718 5.514 9.767 1.00 0.00 C ATOM 844 C LYS A 60 7.735 6.637 8.735 1.00 0.00 C ATOM 845 O LYS A 60 7.357 6.437 7.581 1.00 0.00 O ATOM 846 CB LYS A 60 8.490 4.305 9.235 1.00 0.00 C ATOM 847 CG LYS A 60 9.975 4.345 9.550 1.00 0.00 C ATOM 848 CD LYS A 60 10.707 5.341 8.666 1.00 0.00 C ATOM 849 CE LYS A 60 11.867 5.993 9.403 1.00 0.00 C ATOM 850 NZ LYS A 60 13.134 5.231 9.227 1.00 0.00 N ATOM 0 H LYS A 60 6.022 4.290 9.631 1.00 0.00 H new ATOM 0 HA LYS A 60 8.200 5.873 10.676 1.00 0.00 H new ATOM 0 HB2 LYS A 60 8.062 3.396 9.658 1.00 0.00 H new ATOM 0 HB3 LYS A 60 8.358 4.247 8.155 1.00 0.00 H new ATOM 0 HG2 LYS A 60 10.119 4.612 10.597 1.00 0.00 H new ATOM 0 HG3 LYS A 60 10.404 3.352 9.413 1.00 0.00 H new ATOM 0 HD2 LYS A 60 11.079 4.834 7.776 1.00 0.00 H new ATOM 0 HD3 LYS A 60 10.011 6.109 8.328 1.00 0.00 H new ATOM 0 HE2 LYS A 60 12.002 7.011 9.039 1.00 0.00 H new ATOM 0 HE3 LYS A 60 11.630 6.063 10.465 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 13.900 5.707 9.744 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 13.013 4.267 9.597 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 13.374 5.186 8.216 1.00 0.00 H new ATOM 864 N SER A 61 8.176 7.817 9.158 1.00 0.00 N ATOM 865 CA SER A 61 8.240 8.972 8.270 1.00 0.00 C ATOM 866 C SER A 61 8.601 8.546 6.850 1.00 0.00 C ATOM 867 O SER A 61 9.613 7.881 6.627 1.00 0.00 O ATOM 868 CB SER A 61 9.265 9.983 8.787 1.00 0.00 C ATOM 869 OG SER A 61 9.081 11.251 8.182 1.00 0.00 O ATOM 0 H SER A 61 8.494 7.999 10.110 1.00 0.00 H new ATOM 0 HA SER A 61 7.256 9.440 8.251 1.00 0.00 H new ATOM 0 HB2 SER A 61 9.174 10.076 9.869 1.00 0.00 H new ATOM 0 HB3 SER A 61 10.273 9.621 8.582 1.00 0.00 H new ATOM 0 HG SER A 61 9.747 11.880 8.531 1.00 0.00 H new ATOM 875 N LEU A 62 7.766 8.935 5.893 1.00 0.00 N ATOM 876 CA LEU A 62 7.995 8.594 4.493 1.00 0.00 C ATOM 877 C LEU A 62 8.615 9.768 3.742 1.00 0.00 C ATOM 878 O LEU A 62 8.265 10.039 2.592 1.00 0.00 O ATOM 879 CB LEU A 62 6.681 8.184 3.826 1.00 0.00 C ATOM 880 CG LEU A 62 5.879 7.094 4.538 1.00 0.00 C ATOM 881 CD1 LEU A 62 4.543 6.876 3.844 1.00 0.00 C ATOM 882 CD2 LEU A 62 6.672 5.797 4.592 1.00 0.00 C ATOM 0 H LEU A 62 6.925 9.487 6.061 1.00 0.00 H new ATOM 0 HA LEU A 62 8.690 7.755 4.457 1.00 0.00 H new ATOM 0 HB2 LEU A 62 6.052 9.069 3.734 1.00 0.00 H new ATOM 0 HB3 LEU A 62 6.901 7.843 2.814 1.00 0.00 H new ATOM 0 HG LEU A 62 5.686 7.420 5.560 1.00 0.00 H new ATOM 0 HD11 LEU A 62 3.986 6.097 4.364 1.00 0.00 H new ATOM 0 HD12 LEU A 62 3.970 7.803 3.858 1.00 0.00 H new ATOM 0 HD13 LEU A 62 4.715 6.571 2.812 1.00 0.00 H new ATOM 0 HD21 LEU A 62 6.085 5.033 5.102 1.00 0.00 H new ATOM 0 HD22 LEU A 62 6.897 5.465 3.578 1.00 0.00 H new ATOM 0 HD23 LEU A 62 7.603 5.962 5.134 1.00 0.00 H new