USER MOD reduce.3.24.130724 H: found=0, std=0, add=451, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 443 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 31 THR OG1 : rot 137:sc= 0.802 USER MOD Set 1.2: A 33 CYS SG : rot -179:sc= 1.02 USER MOD Set 1.3: A 35 HIS :FLIP no HE2:sc= 0.0744 F(o=-1.9,f=-0.94) USER MOD Set 1.4: A 52 CYS SG : rot 62:sc= -0.503 USER MOD Set 1.5: A 55 CYS SG : rot -57:sc= -2.15 USER MOD Set 1.6: A 57 GLN : amide:sc= -0.178 K(o=-0.94,f=-1.7) USER MOD Set 2.1: A 18 CYS SG : rot 98:sc= 1.71 USER MOD Set 2.2: A 21 CYS SG : rot -50:sc= -0.623! USER MOD Set 2.3: A 38 CYS SG : rot 92:sc= -0.173 USER MOD Set 2.4: A 41 CYS SG : rot 160:sc= -0.311 USER MOD Single : A 23 GLN : amide:sc= -2.2! C(o=-2.2!,f=-2.8!) USER MOD Single : A 26 GLN : amide:sc= -0.0561 K(o=-0.056,f=-1.9!) USER MOD Single : A 27 ASN : amide:sc= -0.151 X(o=-0.15,f=-0.45) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 45 HIS : no HD1:sc= -5.8! C(o=-5.8!,f=-7.3!) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0.0495 USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 THR OG1 : rot 180:sc= 0 USER MOD Single : A 64 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 67 LYS NZ :NH3+ -150:sc= 0 (180deg=-0.0193) USER MOD Single : A 70 MET CE :methyl -107:sc= -4.33 (180deg=-7.76!) USER MOD ----------------------------------------------------------------- ATOM 144 N ILE A 14 -1.799 -11.643 4.487 1.00 0.00 N ATOM 145 CA ILE A 14 -2.146 -10.232 4.371 1.00 0.00 C ATOM 146 C ILE A 14 -2.808 -9.722 5.647 1.00 0.00 C ATOM 147 O ILE A 14 -3.706 -10.353 6.205 1.00 0.00 O ATOM 148 CB ILE A 14 -3.090 -9.980 3.180 1.00 0.00 C ATOM 149 CG1 ILE A 14 -2.414 -10.389 1.870 1.00 0.00 C ATOM 150 CG2 ILE A 14 -3.505 -8.517 3.134 1.00 0.00 C ATOM 151 CD1 ILE A 14 -3.364 -10.456 0.695 1.00 0.00 C ATOM 0 HA ILE A 14 -1.214 -9.691 4.206 1.00 0.00 H new ATOM 0 HB ILE A 14 -3.985 -10.588 3.310 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -1.619 -9.679 1.644 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -1.943 -11.363 2.002 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -4.172 -8.354 2.287 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -4.021 -8.256 4.058 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -2.620 -7.891 3.024 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -2.816 -10.752 -0.200 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -4.146 -11.187 0.900 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -3.816 -9.477 0.536 1.00 0.00 H new ATOM 163 N PRO A 15 -2.357 -8.550 6.120 1.00 0.00 N ATOM 164 CA PRO A 15 -2.894 -7.928 7.334 1.00 0.00 C ATOM 165 C PRO A 15 -4.316 -7.414 7.142 1.00 0.00 C ATOM 166 O PRO A 15 -4.756 -7.180 6.016 1.00 0.00 O ATOM 167 CB PRO A 15 -1.934 -6.763 7.588 1.00 0.00 C ATOM 168 CG PRO A 15 -1.368 -6.439 6.249 1.00 0.00 C ATOM 169 CD PRO A 15 -1.289 -7.743 5.506 1.00 0.00 C ATOM 0 HA PRO A 15 -2.957 -8.635 8.161 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -2.455 -5.906 8.015 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -1.150 -7.042 8.292 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -2.001 -5.726 5.720 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -0.383 -5.983 6.342 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -1.452 -7.607 4.437 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -0.313 -8.213 5.622 1.00 0.00 H new ATOM 177 N PHE A 16 -5.032 -7.240 8.248 1.00 0.00 N ATOM 178 CA PHE A 16 -6.406 -6.754 8.201 1.00 0.00 C ATOM 179 C PHE A 16 -6.481 -5.293 8.633 1.00 0.00 C ATOM 180 O PHE A 16 -7.247 -4.508 8.074 1.00 0.00 O ATOM 181 CB PHE A 16 -7.303 -7.610 9.098 1.00 0.00 C ATOM 182 CG PHE A 16 -6.980 -9.076 9.045 1.00 0.00 C ATOM 183 CD1 PHE A 16 -5.890 -9.583 9.735 1.00 0.00 C ATOM 184 CD2 PHE A 16 -7.765 -9.946 8.307 1.00 0.00 C ATOM 185 CE1 PHE A 16 -5.590 -10.931 9.688 1.00 0.00 C ATOM 186 CE2 PHE A 16 -7.470 -11.296 8.257 1.00 0.00 C ATOM 187 CZ PHE A 16 -6.381 -11.789 8.949 1.00 0.00 C ATOM 0 H PHE A 16 -4.683 -7.428 9.188 1.00 0.00 H new ATOM 0 HA PHE A 16 -6.756 -6.828 7.172 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -7.211 -7.263 10.127 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -8.342 -7.464 8.804 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -5.269 -8.917 10.316 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -8.618 -9.566 7.764 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -4.737 -11.314 10.229 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -8.090 -11.964 7.678 1.00 0.00 H new ATOM 0 HZ PHE A 16 -6.148 -12.843 8.912 1.00 0.00 H new ATOM 197 N ARG A 17 -5.681 -4.936 9.632 1.00 0.00 N ATOM 198 CA ARG A 17 -5.658 -3.570 10.142 1.00 0.00 C ATOM 199 C ARG A 17 -4.224 -3.066 10.282 1.00 0.00 C ATOM 200 O ARG A 17 -3.279 -3.855 10.325 1.00 0.00 O ATOM 201 CB ARG A 17 -6.371 -3.494 11.493 1.00 0.00 C ATOM 202 CG ARG A 17 -5.531 -4.001 12.654 1.00 0.00 C ATOM 203 CD ARG A 17 -6.028 -3.453 13.982 1.00 0.00 C ATOM 204 NE ARG A 17 -7.118 -4.254 14.532 1.00 0.00 N ATOM 205 CZ ARG A 17 -7.492 -4.212 15.806 1.00 0.00 C ATOM 206 NH1 ARG A 17 -6.866 -3.411 16.657 1.00 0.00 N ATOM 207 NH2 ARG A 17 -8.494 -4.971 16.230 1.00 0.00 N ATOM 0 H ARG A 17 -5.040 -5.573 10.105 1.00 0.00 H new ATOM 0 HA ARG A 17 -6.181 -2.934 9.428 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -6.656 -2.460 11.686 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -7.292 -4.074 11.441 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -5.558 -5.090 12.676 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -4.491 -3.711 12.506 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -5.203 -3.426 14.694 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -6.366 -2.426 13.846 1.00 0.00 H new ATOM 0 HE ARG A 17 -7.620 -4.881 13.903 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -6.096 -2.826 16.334 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -7.155 -3.380 17.635 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -8.978 -5.588 15.578 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -8.780 -4.938 17.208 1.00 0.00 H new ATOM 221 N CYS A 18 -4.069 -1.749 10.354 1.00 0.00 N ATOM 222 CA CYS A 18 -2.752 -1.139 10.488 1.00 0.00 C ATOM 223 C CYS A 18 -2.043 -1.647 11.740 1.00 0.00 C ATOM 224 O CYS A 18 -2.675 -2.183 12.651 1.00 0.00 O ATOM 225 CB CYS A 18 -2.875 0.385 10.542 1.00 0.00 C ATOM 226 SG CYS A 18 -1.286 1.253 10.742 1.00 0.00 S ATOM 0 H CYS A 18 -4.840 -1.083 10.322 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.160 -1.418 9.617 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.354 0.733 9.627 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.532 0.657 11.368 1.00 0.00 H new ATOM 0 HG CYS A 18 -0.865 1.660 9.581 1.00 0.00 H new ATOM 231 N PHE A 19 -0.726 -1.474 11.779 1.00 0.00 N ATOM 232 CA PHE A 19 0.070 -1.915 12.919 1.00 0.00 C ATOM 233 C PHE A 19 0.636 -0.721 13.682 1.00 0.00 C ATOM 234 O PHE A 19 0.860 -0.793 14.890 1.00 0.00 O ATOM 235 CB PHE A 19 1.210 -2.823 12.451 1.00 0.00 C ATOM 236 CG PHE A 19 1.709 -2.496 11.073 1.00 0.00 C ATOM 237 CD1 PHE A 19 1.024 -2.935 9.951 1.00 0.00 C ATOM 238 CD2 PHE A 19 2.864 -1.750 10.899 1.00 0.00 C ATOM 239 CE1 PHE A 19 1.481 -2.636 8.681 1.00 0.00 C ATOM 240 CE2 PHE A 19 3.325 -1.447 9.631 1.00 0.00 C ATOM 241 CZ PHE A 19 2.633 -1.892 8.521 1.00 0.00 C ATOM 0 H PHE A 19 -0.187 -1.032 11.034 1.00 0.00 H new ATOM 0 HA PHE A 19 -0.581 -2.476 13.589 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.038 -2.747 13.156 1.00 0.00 H new ATOM 0 HB3 PHE A 19 0.870 -3.858 12.470 1.00 0.00 H new ATOM 0 HD1 PHE A 19 0.122 -3.518 10.070 1.00 0.00 H new ATOM 0 HD2 PHE A 19 3.410 -1.402 11.763 1.00 0.00 H new ATOM 0 HE1 PHE A 19 0.938 -2.984 7.815 1.00 0.00 H new ATOM 0 HE2 PHE A 19 4.225 -0.863 9.508 1.00 0.00 H new ATOM 0 HZ PHE A 19 2.993 -1.658 7.530 1.00 0.00 H new ATOM 251 N ILE A 20 0.865 0.375 12.967 1.00 0.00 N ATOM 252 CA ILE A 20 1.404 1.585 13.576 1.00 0.00 C ATOM 253 C ILE A 20 0.407 2.200 14.551 1.00 0.00 C ATOM 254 O ILE A 20 0.790 2.739 15.591 1.00 0.00 O ATOM 255 CB ILE A 20 1.778 2.633 12.511 1.00 0.00 C ATOM 256 CG1 ILE A 20 2.840 2.073 11.563 1.00 0.00 C ATOM 257 CG2 ILE A 20 2.272 3.909 13.175 1.00 0.00 C ATOM 258 CD1 ILE A 20 2.918 2.806 10.242 1.00 0.00 C ATOM 0 H ILE A 20 0.686 0.450 11.966 1.00 0.00 H new ATOM 0 HA ILE A 20 2.304 1.292 14.117 1.00 0.00 H new ATOM 0 HB ILE A 20 0.888 2.871 11.928 1.00 0.00 H new ATOM 0 HG12 ILE A 20 3.813 2.119 12.053 1.00 0.00 H new ATOM 0 HG13 ILE A 20 2.628 1.021 11.373 1.00 0.00 H new ATOM 0 HG21 ILE A 20 2.532 4.640 12.410 1.00 0.00 H new ATOM 0 HG22 ILE A 20 1.487 4.315 13.812 1.00 0.00 H new ATOM 0 HG23 ILE A 20 3.152 3.688 13.780 1.00 0.00 H new ATOM 0 HD11 ILE A 20 3.692 2.355 9.621 1.00 0.00 H new ATOM 0 HD12 ILE A 20 1.957 2.739 9.731 1.00 0.00 H new ATOM 0 HD13 ILE A 20 3.161 3.853 10.421 1.00 0.00 H new ATOM 270 N CYS A 21 -0.874 2.116 14.211 1.00 0.00 N ATOM 271 CA CYS A 21 -1.928 2.663 15.057 1.00 0.00 C ATOM 272 C CYS A 21 -2.863 1.559 15.543 1.00 0.00 C ATOM 273 O CYS A 21 -3.644 1.759 16.474 1.00 0.00 O ATOM 274 CB CYS A 21 -2.726 3.722 14.293 1.00 0.00 C ATOM 275 SG CYS A 21 -3.368 3.153 12.685 1.00 0.00 S ATOM 0 H CYS A 21 -1.208 1.674 13.355 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.459 3.127 15.925 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.562 4.048 14.911 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.091 4.593 14.131 1.00 0.00 H new ATOM 0 HG CYS A 21 -2.408 2.598 12.006 1.00 0.00 H new ATOM 280 N ARG A 22 -2.777 0.396 14.907 1.00 0.00 N ATOM 281 CA ARG A 22 -3.615 -0.739 15.275 1.00 0.00 C ATOM 282 C ARG A 22 -5.087 -0.438 15.005 1.00 0.00 C ATOM 283 O ARG A 22 -5.964 -0.864 15.755 1.00 0.00 O ATOM 284 CB ARG A 22 -3.418 -1.090 16.750 1.00 0.00 C ATOM 285 CG ARG A 22 -1.978 -1.418 17.111 1.00 0.00 C ATOM 286 CD ARG A 22 -1.548 -2.755 16.527 1.00 0.00 C ATOM 287 NE ARG A 22 -0.290 -3.223 17.101 1.00 0.00 N ATOM 288 CZ ARG A 22 0.430 -4.213 16.585 1.00 0.00 C ATOM 289 NH1 ARG A 22 0.019 -4.835 15.489 1.00 0.00 N ATOM 290 NH2 ARG A 22 1.565 -4.582 17.165 1.00 0.00 N ATOM 0 H ARG A 22 -2.136 0.215 14.135 1.00 0.00 H new ATOM 0 HA ARG A 22 -3.317 -1.591 14.664 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -3.756 -0.254 17.362 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -4.049 -1.943 16.999 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -1.321 -0.630 16.742 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -1.870 -1.442 18.195 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -2.327 -3.496 16.707 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -1.441 -2.661 15.446 1.00 0.00 H new ATOM 0 HE ARG A 22 0.055 -2.765 17.944 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -0.852 -4.554 15.039 1.00 0.00 H new ATOM 0 HH12 ARG A 22 0.574 -5.595 15.095 1.00 0.00 H new ATOM 0 HH21 ARG A 22 1.885 -4.105 18.008 1.00 0.00 H new ATOM 0 HH22 ARG A 22 2.117 -5.342 16.768 1.00 0.00 H new ATOM 304 N GLN A 23 -5.347 0.298 13.930 1.00 0.00 N ATOM 305 CA GLN A 23 -6.712 0.657 13.562 1.00 0.00 C ATOM 306 C GLN A 23 -7.035 0.190 12.147 1.00 0.00 C ATOM 307 O GLN A 23 -6.167 -0.313 11.435 1.00 0.00 O ATOM 308 CB GLN A 23 -6.911 2.170 13.671 1.00 0.00 C ATOM 309 CG GLN A 23 -5.949 2.842 14.637 1.00 0.00 C ATOM 310 CD GLN A 23 -6.400 2.736 16.080 1.00 0.00 C ATOM 311 OE1 GLN A 23 -7.481 2.222 16.368 1.00 0.00 O ATOM 312 NE2 GLN A 23 -5.572 3.223 16.997 1.00 0.00 N ATOM 0 H GLN A 23 -4.631 0.658 13.298 1.00 0.00 H new ATOM 0 HA GLN A 23 -7.391 0.158 14.253 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -6.792 2.616 12.684 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -7.933 2.372 13.990 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -4.963 2.390 14.535 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -5.847 3.894 14.369 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -4.686 3.641 16.713 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -5.822 3.179 17.985 1.00 0.00 H new ATOM 321 N ALA A 24 -8.291 0.360 11.745 1.00 0.00 N ATOM 322 CA ALA A 24 -8.728 -0.042 10.414 1.00 0.00 C ATOM 323 C ALA A 24 -7.881 0.622 9.334 1.00 0.00 C ATOM 324 O ALA A 24 -7.704 1.840 9.332 1.00 0.00 O ATOM 325 CB ALA A 24 -10.199 0.296 10.217 1.00 0.00 C ATOM 0 H ALA A 24 -9.023 0.773 12.322 1.00 0.00 H new ATOM 0 HA ALA A 24 -8.600 -1.121 10.327 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -10.512 -0.010 9.219 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -10.796 -0.230 10.962 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -10.344 1.370 10.329 1.00 0.00 H new ATOM 331 N PHE A 25 -7.360 -0.186 8.417 1.00 0.00 N ATOM 332 CA PHE A 25 -6.530 0.323 7.332 1.00 0.00 C ATOM 333 C PHE A 25 -7.216 1.487 6.623 1.00 0.00 C ATOM 334 O PHE A 25 -8.183 1.295 5.886 1.00 0.00 O ATOM 335 CB PHE A 25 -6.224 -0.791 6.329 1.00 0.00 C ATOM 336 CG PHE A 25 -5.020 -1.611 6.693 1.00 0.00 C ATOM 337 CD1 PHE A 25 -3.826 -0.998 7.036 1.00 0.00 C ATOM 338 CD2 PHE A 25 -5.082 -2.996 6.692 1.00 0.00 C ATOM 339 CE1 PHE A 25 -2.715 -1.750 7.372 1.00 0.00 C ATOM 340 CE2 PHE A 25 -3.975 -3.753 7.027 1.00 0.00 C ATOM 341 CZ PHE A 25 -2.790 -3.129 7.367 1.00 0.00 C ATOM 0 H PHE A 25 -7.498 -1.197 8.404 1.00 0.00 H new ATOM 0 HA PHE A 25 -5.595 0.682 7.761 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -7.091 -1.447 6.252 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -6.069 -0.350 5.344 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -3.762 0.080 7.041 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -6.006 -3.489 6.427 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -1.790 -1.260 7.638 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -4.036 -4.831 7.023 1.00 0.00 H new ATOM 0 HZ PHE A 25 -1.924 -3.719 7.628 1.00 0.00 H new ATOM 351 N GLN A 26 -6.708 2.694 6.851 1.00 0.00 N ATOM 352 CA GLN A 26 -7.273 3.889 6.236 1.00 0.00 C ATOM 353 C GLN A 26 -6.362 4.414 5.131 1.00 0.00 C ATOM 354 O GLN A 26 -5.300 4.972 5.402 1.00 0.00 O ATOM 355 CB GLN A 26 -7.495 4.975 7.290 1.00 0.00 C ATOM 356 CG GLN A 26 -8.347 6.134 6.799 1.00 0.00 C ATOM 357 CD GLN A 26 -8.185 7.379 7.649 1.00 0.00 C ATOM 358 OE1 GLN A 26 -7.252 7.483 8.446 1.00 0.00 O ATOM 359 NE2 GLN A 26 -9.096 8.331 7.484 1.00 0.00 N ATOM 0 H GLN A 26 -5.907 2.870 7.457 1.00 0.00 H new ATOM 0 HA GLN A 26 -8.233 3.621 5.794 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -7.971 4.530 8.164 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -6.527 5.358 7.614 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -8.079 6.365 5.768 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -9.395 5.834 6.797 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -9.852 8.202 6.812 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -9.039 9.191 8.029 1.00 0.00 H new ATOM 368 N ASN A 27 -6.786 4.231 3.885 1.00 0.00 N ATOM 369 CA ASN A 27 -6.007 4.686 2.738 1.00 0.00 C ATOM 370 C ASN A 27 -4.600 4.097 2.768 1.00 0.00 C ATOM 371 O ASN A 27 -3.600 4.810 2.685 1.00 0.00 O ATOM 372 CB ASN A 27 -5.932 6.214 2.720 1.00 0.00 C ATOM 373 CG ASN A 27 -7.235 6.862 3.147 1.00 0.00 C ATOM 374 OD1 ASN A 27 -8.319 6.377 2.821 1.00 0.00 O ATOM 375 ND2 ASN A 27 -7.136 7.965 3.879 1.00 0.00 N ATOM 0 H ASN A 27 -7.664 3.771 3.643 1.00 0.00 H new ATOM 0 HA ASN A 27 -6.506 4.343 1.832 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -5.131 6.544 3.382 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -5.674 6.551 1.716 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -7.979 8.445 4.194 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -6.217 8.332 4.126 1.00 0.00 H new ATOM 382 N PRO A 28 -4.519 2.764 2.889 1.00 0.00 N ATOM 383 CA PRO A 28 -3.240 2.049 2.932 1.00 0.00 C ATOM 384 C PRO A 28 -2.520 2.069 1.587 1.00 0.00 C ATOM 385 O PRO A 28 -3.148 1.963 0.534 1.00 0.00 O ATOM 386 CB PRO A 28 -3.645 0.620 3.300 1.00 0.00 C ATOM 387 CG PRO A 28 -5.052 0.491 2.829 1.00 0.00 C ATOM 388 CD PRO A 28 -5.671 1.851 2.994 1.00 0.00 C ATOM 0 HA PRO A 28 -2.542 2.503 3.635 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -2.997 -0.112 2.817 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -3.570 0.452 4.374 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -5.087 0.170 1.788 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -5.591 -0.256 3.411 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -6.414 2.051 2.222 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -6.176 1.949 3.955 1.00 0.00 H new ATOM 396 N VAL A 29 -1.199 2.204 1.631 1.00 0.00 N ATOM 397 CA VAL A 29 -0.393 2.236 0.416 1.00 0.00 C ATOM 398 C VAL A 29 0.641 1.116 0.413 1.00 0.00 C ATOM 399 O VAL A 29 1.230 0.797 1.447 1.00 0.00 O ATOM 400 CB VAL A 29 0.329 3.587 0.257 1.00 0.00 C ATOM 401 CG1 VAL A 29 -0.678 4.709 0.051 1.00 0.00 C ATOM 402 CG2 VAL A 29 1.210 3.866 1.465 1.00 0.00 C ATOM 0 H VAL A 29 -0.664 2.293 2.495 1.00 0.00 H new ATOM 0 HA VAL A 29 -1.077 2.097 -0.421 1.00 0.00 H new ATOM 0 HB VAL A 29 0.967 3.537 -0.625 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -0.150 5.656 -0.059 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -1.263 4.513 -0.848 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -1.344 4.763 0.912 1.00 0.00 H new ATOM 0 HG21 VAL A 29 1.712 4.825 1.335 1.00 0.00 H new ATOM 0 HG22 VAL A 29 0.595 3.897 2.364 1.00 0.00 H new ATOM 0 HG23 VAL A 29 1.955 3.076 1.562 1.00 0.00 H new ATOM 412 N VAL A 30 0.860 0.522 -0.756 1.00 0.00 N ATOM 413 CA VAL A 30 1.825 -0.561 -0.894 1.00 0.00 C ATOM 414 C VAL A 30 3.221 -0.021 -1.180 1.00 0.00 C ATOM 415 O VAL A 30 3.403 0.833 -2.049 1.00 0.00 O ATOM 416 CB VAL A 30 1.422 -1.532 -2.020 1.00 0.00 C ATOM 417 CG1 VAL A 30 1.594 -0.873 -3.380 1.00 0.00 C ATOM 418 CG2 VAL A 30 2.234 -2.815 -1.933 1.00 0.00 C ATOM 0 H VAL A 30 0.382 0.773 -1.621 1.00 0.00 H new ATOM 0 HA VAL A 30 1.834 -1.099 0.054 1.00 0.00 H new ATOM 0 HB VAL A 30 0.369 -1.787 -1.897 1.00 0.00 H new ATOM 0 HG11 VAL A 30 1.305 -1.574 -4.163 1.00 0.00 H new ATOM 0 HG12 VAL A 30 0.964 0.015 -3.436 1.00 0.00 H new ATOM 0 HG13 VAL A 30 2.637 -0.587 -3.516 1.00 0.00 H new ATOM 0 HG21 VAL A 30 1.936 -3.489 -2.736 1.00 0.00 H new ATOM 0 HG22 VAL A 30 3.294 -2.582 -2.030 1.00 0.00 H new ATOM 0 HG23 VAL A 30 2.054 -3.295 -0.971 1.00 0.00 H new ATOM 428 N THR A 31 4.207 -0.523 -0.444 1.00 0.00 N ATOM 429 CA THR A 31 5.588 -0.090 -0.617 1.00 0.00 C ATOM 430 C THR A 31 6.412 -1.155 -1.332 1.00 0.00 C ATOM 431 O THR A 31 5.910 -2.232 -1.653 1.00 0.00 O ATOM 432 CB THR A 31 6.250 0.233 0.736 1.00 0.00 C ATOM 433 OG1 THR A 31 6.005 -0.827 1.666 1.00 0.00 O ATOM 434 CG2 THR A 31 5.718 1.542 1.299 1.00 0.00 C ATOM 0 H THR A 31 4.075 -1.231 0.279 1.00 0.00 H new ATOM 0 HA THR A 31 5.562 0.815 -1.225 1.00 0.00 H new ATOM 0 HB THR A 31 7.323 0.334 0.576 1.00 0.00 H new ATOM 0 HG1 THR A 31 6.829 -1.029 2.156 1.00 0.00 H new ATOM 0 HG21 THR A 31 6.200 1.750 2.255 1.00 0.00 H new ATOM 0 HG22 THR A 31 5.932 2.352 0.601 1.00 0.00 H new ATOM 0 HG23 THR A 31 4.641 1.464 1.445 1.00 0.00 H new ATOM 442 N LYS A 32 7.682 -0.849 -1.577 1.00 0.00 N ATOM 443 CA LYS A 32 8.578 -1.780 -2.251 1.00 0.00 C ATOM 444 C LYS A 32 8.777 -3.043 -1.419 1.00 0.00 C ATOM 445 O LYS A 32 9.016 -4.124 -1.959 1.00 0.00 O ATOM 446 CB LYS A 32 9.930 -1.115 -2.520 1.00 0.00 C ATOM 447 CG LYS A 32 9.962 -0.299 -3.801 1.00 0.00 C ATOM 448 CD LYS A 32 11.224 0.542 -3.895 1.00 0.00 C ATOM 449 CE LYS A 32 11.294 1.297 -5.213 1.00 0.00 C ATOM 450 NZ LYS A 32 11.946 0.489 -6.281 1.00 0.00 N ATOM 0 H LYS A 32 8.114 0.038 -1.318 1.00 0.00 H new ATOM 0 HA LYS A 32 8.123 -2.060 -3.201 1.00 0.00 H new ATOM 0 HB2 LYS A 32 10.180 -0.467 -1.680 1.00 0.00 H new ATOM 0 HB3 LYS A 32 10.700 -1.884 -2.570 1.00 0.00 H new ATOM 0 HG2 LYS A 32 9.904 -0.967 -4.660 1.00 0.00 H new ATOM 0 HG3 LYS A 32 9.087 0.350 -3.842 1.00 0.00 H new ATOM 0 HD2 LYS A 32 11.253 1.250 -3.067 1.00 0.00 H new ATOM 0 HD3 LYS A 32 12.099 -0.101 -3.796 1.00 0.00 H new ATOM 0 HE2 LYS A 32 10.287 1.571 -5.528 1.00 0.00 H new ATOM 0 HE3 LYS A 32 11.847 2.225 -5.071 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 11.974 1.038 -7.164 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 12.916 0.249 -5.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 11.404 -0.385 -6.435 1.00 0.00 H new ATOM 464 N CYS A 33 8.676 -2.900 -0.102 1.00 0.00 N ATOM 465 CA CYS A 33 8.844 -4.029 0.805 1.00 0.00 C ATOM 466 C CYS A 33 7.564 -4.857 0.886 1.00 0.00 C ATOM 467 O CYS A 33 7.410 -5.694 1.776 1.00 0.00 O ATOM 468 CB CYS A 33 9.234 -3.536 2.200 1.00 0.00 C ATOM 469 SG CYS A 33 8.257 -2.115 2.787 1.00 0.00 S ATOM 0 H CYS A 33 8.479 -2.013 0.361 1.00 0.00 H new ATOM 0 HA CYS A 33 9.641 -4.661 0.414 1.00 0.00 H new ATOM 0 HB2 CYS A 33 9.123 -4.357 2.908 1.00 0.00 H new ATOM 0 HB3 CYS A 33 10.289 -3.261 2.195 1.00 0.00 H new ATOM 0 HG CYS A 33 8.669 -1.763 3.969 1.00 0.00 H new ATOM 474 N ARG A 34 6.650 -4.616 -0.048 1.00 0.00 N ATOM 475 CA ARG A 34 5.384 -5.338 -0.082 1.00 0.00 C ATOM 476 C ARG A 34 4.633 -5.180 1.237 1.00 0.00 C ATOM 477 O ARG A 34 4.104 -6.149 1.782 1.00 0.00 O ATOM 478 CB ARG A 34 5.625 -6.821 -0.369 1.00 0.00 C ATOM 479 CG ARG A 34 6.049 -7.102 -1.802 1.00 0.00 C ATOM 480 CD ARG A 34 4.861 -7.072 -2.750 1.00 0.00 C ATOM 481 NE ARG A 34 5.258 -6.729 -4.113 1.00 0.00 N ATOM 482 CZ ARG A 34 4.428 -6.212 -5.012 1.00 0.00 C ATOM 483 NH1 ARG A 34 3.162 -5.979 -4.694 1.00 0.00 N ATOM 484 NH2 ARG A 34 4.864 -5.926 -6.233 1.00 0.00 N ATOM 0 H ARG A 34 6.763 -3.926 -0.791 1.00 0.00 H new ATOM 0 HA ARG A 34 4.775 -4.915 -0.881 1.00 0.00 H new ATOM 0 HB2 ARG A 34 6.394 -7.193 0.308 1.00 0.00 H new ATOM 0 HB3 ARG A 34 4.713 -7.377 -0.153 1.00 0.00 H new ATOM 0 HG2 ARG A 34 6.786 -6.363 -2.116 1.00 0.00 H new ATOM 0 HG3 ARG A 34 6.534 -8.077 -1.855 1.00 0.00 H new ATOM 0 HD2 ARG A 34 4.372 -8.046 -2.749 1.00 0.00 H new ATOM 0 HD3 ARG A 34 4.130 -6.347 -2.392 1.00 0.00 H new ATOM 0 HE ARG A 34 6.226 -6.896 -4.390 1.00 0.00 H new ATOM 0 HH11 ARG A 34 2.823 -6.197 -3.757 1.00 0.00 H new ATOM 0 HH12 ARG A 34 2.527 -5.582 -5.386 1.00 0.00 H new ATOM 0 HH21 ARG A 34 5.837 -6.103 -6.482 1.00 0.00 H new ATOM 0 HH22 ARG A 34 4.226 -5.529 -6.922 1.00 0.00 H new ATOM 498 N HIS A 35 4.590 -3.952 1.745 1.00 0.00 N ATOM 499 CA HIS A 35 3.904 -3.668 3.000 1.00 0.00 C ATOM 500 C HIS A 35 2.857 -2.574 2.811 1.00 0.00 C ATOM 501 O HIS A 35 2.895 -1.827 1.832 1.00 0.00 O ATOM 502 CB HIS A 35 4.910 -3.247 4.072 1.00 0.00 C ATOM 503 CG HIS A 35 5.714 -4.386 4.619 1.00 0.00 C ATOM 504 ND1 HIS A 35 5.579 -5.723 4.456 1.00 0.00 N flip ATOM 505 CD2 HIS A 35 6.805 -4.210 5.443 1.00 0.00 C flip ATOM 506 CE1 HIS A 35 6.582 -6.324 5.177 1.00 0.00 C flip ATOM 507 NE2 HIS A 35 7.308 -5.389 5.763 1.00 0.00 N flip ATOM 0 H HIS A 35 5.022 -3.138 1.307 1.00 0.00 H new ATOM 0 HA HIS A 35 3.399 -4.578 3.324 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.587 -2.504 3.651 1.00 0.00 H new ATOM 0 HB3 HIS A 35 4.376 -2.764 4.890 1.00 0.00 H new ATOM 0 HD1 HIS A 35 4.866 -6.196 3.901 1.00 0.00 H new ATOM 0 HD2 HIS A 35 7.189 -3.257 5.775 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.750 -7.388 5.252 1.00 0.00 H new ATOM 515 N TYR A 36 1.924 -2.485 3.752 1.00 0.00 N ATOM 516 CA TYR A 36 0.866 -1.485 3.688 1.00 0.00 C ATOM 517 C TYR A 36 0.843 -0.633 4.953 1.00 0.00 C ATOM 518 O TYR A 36 1.129 -1.118 6.048 1.00 0.00 O ATOM 519 CB TYR A 36 -0.492 -2.161 3.491 1.00 0.00 C ATOM 520 CG TYR A 36 -0.461 -3.306 2.504 1.00 0.00 C ATOM 521 CD1 TYR A 36 -0.505 -3.071 1.135 1.00 0.00 C ATOM 522 CD2 TYR A 36 -0.389 -4.623 2.940 1.00 0.00 C ATOM 523 CE1 TYR A 36 -0.477 -4.114 0.230 1.00 0.00 C ATOM 524 CE2 TYR A 36 -0.359 -5.672 2.042 1.00 0.00 C ATOM 525 CZ TYR A 36 -0.404 -5.413 0.688 1.00 0.00 C ATOM 526 OH TYR A 36 -0.376 -6.455 -0.210 1.00 0.00 O ATOM 0 H TYR A 36 1.879 -3.094 4.569 1.00 0.00 H new ATOM 0 HA TYR A 36 1.068 -0.834 2.837 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -0.847 -2.531 4.453 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -1.212 -1.418 3.150 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -0.562 -2.055 0.772 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -0.356 -4.830 3.999 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -0.512 -3.914 -0.831 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -0.301 -6.690 2.398 1.00 0.00 H new ATOM 0 HH TYR A 36 -0.323 -7.304 0.276 1.00 0.00 H new ATOM 536 N PHE A 37 0.501 0.642 4.794 1.00 0.00 N ATOM 537 CA PHE A 37 0.441 1.564 5.922 1.00 0.00 C ATOM 538 C PHE A 37 -0.540 2.699 5.645 1.00 0.00 C ATOM 539 O PHE A 37 -0.672 3.158 4.510 1.00 0.00 O ATOM 540 CB PHE A 37 1.830 2.134 6.216 1.00 0.00 C ATOM 541 CG PHE A 37 2.946 1.169 5.937 1.00 0.00 C ATOM 542 CD1 PHE A 37 3.262 0.811 4.637 1.00 0.00 C ATOM 543 CD2 PHE A 37 3.679 0.618 6.977 1.00 0.00 C ATOM 544 CE1 PHE A 37 4.289 -0.077 4.377 1.00 0.00 C ATOM 545 CE2 PHE A 37 4.707 -0.270 6.723 1.00 0.00 C ATOM 546 CZ PHE A 37 5.012 -0.619 5.422 1.00 0.00 C ATOM 0 H PHE A 37 0.261 1.060 3.895 1.00 0.00 H new ATOM 0 HA PHE A 37 0.091 1.011 6.794 1.00 0.00 H new ATOM 0 HB2 PHE A 37 1.979 3.032 5.617 1.00 0.00 H new ATOM 0 HB3 PHE A 37 1.876 2.437 7.262 1.00 0.00 H new ATOM 0 HD1 PHE A 37 2.699 1.231 3.816 1.00 0.00 H new ATOM 0 HD2 PHE A 37 3.444 0.886 7.997 1.00 0.00 H new ATOM 0 HE1 PHE A 37 4.526 -0.347 3.358 1.00 0.00 H new ATOM 0 HE2 PHE A 37 5.272 -0.691 7.542 1.00 0.00 H new ATOM 0 HZ PHE A 37 5.814 -1.314 5.222 1.00 0.00 H new ATOM 556 N CYS A 38 -1.226 3.148 6.690 1.00 0.00 N ATOM 557 CA CYS A 38 -2.196 4.229 6.561 1.00 0.00 C ATOM 558 C CYS A 38 -1.571 5.442 5.878 1.00 0.00 C ATOM 559 O CYS A 38 -0.494 5.895 6.262 1.00 0.00 O ATOM 560 CB CYS A 38 -2.735 4.626 7.937 1.00 0.00 C ATOM 561 SG CYS A 38 -3.322 3.222 8.939 1.00 0.00 S ATOM 0 H CYS A 38 -1.128 2.780 7.636 1.00 0.00 H new ATOM 0 HA CYS A 38 -3.021 3.872 5.944 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -1.951 5.148 8.486 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -3.555 5.332 7.804 1.00 0.00 H new ATOM 0 HG CYS A 38 -2.350 2.782 9.681 1.00 0.00 H new ATOM 566 N GLU A 39 -2.257 5.963 4.865 1.00 0.00 N ATOM 567 CA GLU A 39 -1.768 7.123 4.129 1.00 0.00 C ATOM 568 C GLU A 39 -1.160 8.152 5.077 1.00 0.00 C ATOM 569 O GLU A 39 -0.208 8.849 4.725 1.00 0.00 O ATOM 570 CB GLU A 39 -2.904 7.761 3.327 1.00 0.00 C ATOM 571 CG GLU A 39 -2.456 8.920 2.453 1.00 0.00 C ATOM 572 CD GLU A 39 -3.543 9.958 2.257 1.00 0.00 C ATOM 573 OE1 GLU A 39 -4.727 9.570 2.177 1.00 0.00 O ATOM 574 OE2 GLU A 39 -3.209 11.160 2.185 1.00 0.00 O ATOM 0 H GLU A 39 -3.152 5.601 4.536 1.00 0.00 H new ATOM 0 HA GLU A 39 -0.992 6.785 3.442 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -3.365 7.000 2.698 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -3.671 8.113 4.017 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -1.584 9.394 2.904 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -2.145 8.538 1.481 1.00 0.00 H new ATOM 581 N SER A 40 -1.716 8.241 6.281 1.00 0.00 N ATOM 582 CA SER A 40 -1.232 9.187 7.279 1.00 0.00 C ATOM 583 C SER A 40 0.006 8.645 7.986 1.00 0.00 C ATOM 584 O SER A 40 0.994 9.357 8.167 1.00 0.00 O ATOM 585 CB SER A 40 -2.328 9.487 8.303 1.00 0.00 C ATOM 586 OG SER A 40 -1.837 10.302 9.353 1.00 0.00 O ATOM 0 H SER A 40 -2.502 7.669 6.589 1.00 0.00 H new ATOM 0 HA SER A 40 -0.961 10.110 6.767 1.00 0.00 H new ATOM 0 HB2 SER A 40 -3.163 9.986 7.811 1.00 0.00 H new ATOM 0 HB3 SER A 40 -2.712 8.553 8.713 1.00 0.00 H new ATOM 0 HG SER A 40 -2.557 10.480 9.993 1.00 0.00 H new ATOM 592 N CYS A 41 -0.055 7.379 8.384 1.00 0.00 N ATOM 593 CA CYS A 41 1.060 6.739 9.072 1.00 0.00 C ATOM 594 C CYS A 41 2.311 6.741 8.199 1.00 0.00 C ATOM 595 O CYS A 41 3.399 7.092 8.656 1.00 0.00 O ATOM 596 CB CYS A 41 0.694 5.303 9.454 1.00 0.00 C ATOM 597 SG CYS A 41 -0.422 5.177 10.889 1.00 0.00 S ATOM 0 H CYS A 41 -0.865 6.776 8.242 1.00 0.00 H new ATOM 0 HA CYS A 41 1.270 7.307 9.978 1.00 0.00 H new ATOM 0 HB2 CYS A 41 0.224 4.819 8.598 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.609 4.751 9.669 1.00 0.00 H new ATOM 0 HG CYS A 41 -1.007 4.016 10.883 1.00 0.00 H new ATOM 602 N ALA A 42 2.149 6.346 6.941 1.00 0.00 N ATOM 603 CA ALA A 42 3.264 6.304 6.003 1.00 0.00 C ATOM 604 C ALA A 42 3.930 7.671 5.880 1.00 0.00 C ATOM 605 O ALA A 42 5.154 7.785 5.947 1.00 0.00 O ATOM 606 CB ALA A 42 2.790 5.822 4.640 1.00 0.00 C ATOM 0 H ALA A 42 1.256 6.050 6.547 1.00 0.00 H new ATOM 0 HA ALA A 42 4.003 5.601 6.388 1.00 0.00 H new ATOM 0 HB1 ALA A 42 3.633 5.796 3.950 1.00 0.00 H new ATOM 0 HB2 ALA A 42 2.367 4.822 4.735 1.00 0.00 H new ATOM 0 HB3 ALA A 42 2.029 6.503 4.258 1.00 0.00 H new ATOM 612 N LEU A 43 3.116 8.705 5.700 1.00 0.00 N ATOM 613 CA LEU A 43 3.627 10.066 5.567 1.00 0.00 C ATOM 614 C LEU A 43 4.212 10.559 6.887 1.00 0.00 C ATOM 615 O LEU A 43 5.398 10.877 6.970 1.00 0.00 O ATOM 616 CB LEU A 43 2.512 11.007 5.107 1.00 0.00 C ATOM 617 CG LEU A 43 1.911 10.714 3.732 1.00 0.00 C ATOM 618 CD1 LEU A 43 0.668 11.559 3.501 1.00 0.00 C ATOM 619 CD2 LEU A 43 2.938 10.963 2.637 1.00 0.00 C ATOM 0 H LEU A 43 2.101 8.628 5.643 1.00 0.00 H new ATOM 0 HA LEU A 43 4.420 10.059 4.819 1.00 0.00 H new ATOM 0 HB2 LEU A 43 1.711 10.977 5.845 1.00 0.00 H new ATOM 0 HB3 LEU A 43 2.902 12.025 5.101 1.00 0.00 H new ATOM 0 HG LEU A 43 1.622 9.663 3.700 1.00 0.00 H new ATOM 0 HD11 LEU A 43 0.254 11.337 2.517 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -0.074 11.332 4.266 1.00 0.00 H new ATOM 0 HD13 LEU A 43 0.931 12.615 3.553 1.00 0.00 H new ATOM 0 HD21 LEU A 43 2.493 10.749 1.665 1.00 0.00 H new ATOM 0 HD22 LEU A 43 3.258 12.004 2.668 1.00 0.00 H new ATOM 0 HD23 LEU A 43 3.800 10.314 2.792 1.00 0.00 H new ATOM 631 N GLU A 44 3.372 10.617 7.916 1.00 0.00 N ATOM 632 CA GLU A 44 3.808 11.070 9.231 1.00 0.00 C ATOM 633 C GLU A 44 5.083 10.350 9.660 1.00 0.00 C ATOM 634 O GLU A 44 6.091 10.984 9.975 1.00 0.00 O ATOM 635 CB GLU A 44 2.705 10.837 10.266 1.00 0.00 C ATOM 636 CG GLU A 44 1.532 11.794 10.132 1.00 0.00 C ATOM 637 CD GLU A 44 1.753 13.096 10.876 1.00 0.00 C ATOM 638 OE1 GLU A 44 2.571 13.109 11.820 1.00 0.00 O ATOM 639 OE2 GLU A 44 1.107 14.102 10.515 1.00 0.00 O ATOM 0 H GLU A 44 2.387 10.356 7.864 1.00 0.00 H new ATOM 0 HA GLU A 44 4.018 12.138 9.168 1.00 0.00 H new ATOM 0 HB2 GLU A 44 2.341 9.814 10.172 1.00 0.00 H new ATOM 0 HB3 GLU A 44 3.130 10.934 11.265 1.00 0.00 H new ATOM 0 HG2 GLU A 44 1.361 12.007 9.077 1.00 0.00 H new ATOM 0 HG3 GLU A 44 0.630 11.312 10.510 1.00 0.00 H new ATOM 646 N HIS A 45 5.031 9.022 9.670 1.00 0.00 N ATOM 647 CA HIS A 45 6.182 8.215 10.060 1.00 0.00 C ATOM 648 C HIS A 45 7.381 8.510 9.164 1.00 0.00 C ATOM 649 O HIS A 45 8.515 8.599 9.636 1.00 0.00 O ATOM 650 CB HIS A 45 5.834 6.728 9.993 1.00 0.00 C ATOM 651 CG HIS A 45 6.711 5.868 10.851 1.00 0.00 C ATOM 652 ND1 HIS A 45 6.869 6.070 12.206 1.00 0.00 N ATOM 653 CD2 HIS A 45 7.478 4.798 10.540 1.00 0.00 C ATOM 654 CE1 HIS A 45 7.697 5.162 12.691 1.00 0.00 C ATOM 655 NE2 HIS A 45 8.081 4.377 11.700 1.00 0.00 N ATOM 0 H HIS A 45 4.205 8.482 9.413 1.00 0.00 H new ATOM 0 HA HIS A 45 6.445 8.473 11.086 1.00 0.00 H new ATOM 0 HB2 HIS A 45 4.796 6.592 10.297 1.00 0.00 H new ATOM 0 HB3 HIS A 45 5.909 6.392 8.959 1.00 0.00 H new ATOM 0 HD2 HIS A 45 7.595 4.357 9.561 1.00 0.00 H new ATOM 0 HE1 HIS A 45 8.007 5.076 13.722 1.00 0.00 H new ATOM 0 HE2 HIS A 45 8.721 3.587 11.783 1.00 0.00 H new ATOM 663 N PHE A 46 7.123 8.659 7.869 1.00 0.00 N ATOM 664 CA PHE A 46 8.182 8.942 6.907 1.00 0.00 C ATOM 665 C PHE A 46 8.978 10.176 7.322 1.00 0.00 C ATOM 666 O PHE A 46 10.207 10.191 7.240 1.00 0.00 O ATOM 667 CB PHE A 46 7.589 9.150 5.511 1.00 0.00 C ATOM 668 CG PHE A 46 8.575 9.692 4.516 1.00 0.00 C ATOM 669 CD1 PHE A 46 9.797 9.068 4.321 1.00 0.00 C ATOM 670 CD2 PHE A 46 8.280 10.825 3.776 1.00 0.00 C ATOM 671 CE1 PHE A 46 10.706 9.564 3.406 1.00 0.00 C ATOM 672 CE2 PHE A 46 9.184 11.326 2.859 1.00 0.00 C ATOM 673 CZ PHE A 46 10.400 10.695 2.674 1.00 0.00 C ATOM 0 H PHE A 46 6.191 8.589 7.462 1.00 0.00 H new ATOM 0 HA PHE A 46 8.857 8.086 6.885 1.00 0.00 H new ATOM 0 HB2 PHE A 46 7.200 8.200 5.145 1.00 0.00 H new ATOM 0 HB3 PHE A 46 6.743 9.834 5.582 1.00 0.00 H new ATOM 0 HD1 PHE A 46 10.042 8.184 4.891 1.00 0.00 H new ATOM 0 HD2 PHE A 46 7.332 11.323 3.917 1.00 0.00 H new ATOM 0 HE1 PHE A 46 11.655 9.068 3.263 1.00 0.00 H new ATOM 0 HE2 PHE A 46 8.941 12.210 2.287 1.00 0.00 H new ATOM 0 HZ PHE A 46 11.109 11.085 1.959 1.00 0.00 H new ATOM 683 N ARG A 47 8.270 11.209 7.766 1.00 0.00 N ATOM 684 CA ARG A 47 8.910 12.447 8.192 1.00 0.00 C ATOM 685 C ARG A 47 9.981 12.172 9.243 1.00 0.00 C ATOM 686 O ARG A 47 11.134 12.572 9.088 1.00 0.00 O ATOM 687 CB ARG A 47 7.868 13.418 8.751 1.00 0.00 C ATOM 688 CG ARG A 47 6.854 13.884 7.719 1.00 0.00 C ATOM 689 CD ARG A 47 5.732 14.684 8.362 1.00 0.00 C ATOM 690 NE ARG A 47 4.775 15.176 7.375 1.00 0.00 N ATOM 691 CZ ARG A 47 3.486 15.368 7.634 1.00 0.00 C ATOM 692 NH1 ARG A 47 3.003 15.111 8.842 1.00 0.00 N ATOM 693 NH2 ARG A 47 2.677 15.817 6.683 1.00 0.00 N ATOM 0 H ARG A 47 7.253 11.213 7.840 1.00 0.00 H new ATOM 0 HA ARG A 47 9.387 12.898 7.322 1.00 0.00 H new ATOM 0 HB2 ARG A 47 7.341 12.937 9.575 1.00 0.00 H new ATOM 0 HB3 ARG A 47 8.379 14.288 9.164 1.00 0.00 H new ATOM 0 HG2 ARG A 47 7.353 14.495 6.967 1.00 0.00 H new ATOM 0 HG3 ARG A 47 6.436 13.020 7.202 1.00 0.00 H new ATOM 0 HD2 ARG A 47 5.213 14.060 9.090 1.00 0.00 H new ATOM 0 HD3 ARG A 47 6.155 15.527 8.908 1.00 0.00 H new ATOM 0 HE ARG A 47 5.114 15.384 6.436 1.00 0.00 H new ATOM 0 HH11 ARG A 47 3.622 14.765 9.576 1.00 0.00 H new ATOM 0 HH12 ARG A 47 2.013 15.259 9.038 1.00 0.00 H new ATOM 0 HH21 ARG A 47 3.044 16.015 5.752 1.00 0.00 H new ATOM 0 HH22 ARG A 47 1.688 15.964 6.883 1.00 0.00 H new ATOM 707 N ALA A 48 9.590 11.489 10.314 1.00 0.00 N ATOM 708 CA ALA A 48 10.516 11.159 11.390 1.00 0.00 C ATOM 709 C ALA A 48 11.564 10.154 10.924 1.00 0.00 C ATOM 710 O ALA A 48 12.765 10.415 10.993 1.00 0.00 O ATOM 711 CB ALA A 48 9.757 10.615 12.592 1.00 0.00 C ATOM 0 H ALA A 48 8.638 11.153 10.459 1.00 0.00 H new ATOM 0 HA ALA A 48 11.033 12.073 11.684 1.00 0.00 H new ATOM 0 HB1 ALA A 48 10.461 10.373 13.388 1.00 0.00 H new ATOM 0 HB2 ALA A 48 9.052 11.366 12.948 1.00 0.00 H new ATOM 0 HB3 ALA A 48 9.213 9.716 12.302 1.00 0.00 H new ATOM 717 N THR A 49 11.101 9.001 10.450 1.00 0.00 N ATOM 718 CA THR A 49 11.998 7.955 9.975 1.00 0.00 C ATOM 719 C THR A 49 11.839 7.735 8.475 1.00 0.00 C ATOM 720 O THR A 49 10.775 7.353 7.988 1.00 0.00 O ATOM 721 CB THR A 49 11.747 6.624 10.707 1.00 0.00 C ATOM 722 OG1 THR A 49 12.504 5.575 10.092 1.00 0.00 O ATOM 723 CG2 THR A 49 10.268 6.266 10.688 1.00 0.00 C ATOM 0 H THR A 49 10.110 8.768 10.385 1.00 0.00 H new ATOM 0 HA THR A 49 13.014 8.290 10.185 1.00 0.00 H new ATOM 0 HB THR A 49 12.064 6.740 11.743 1.00 0.00 H new ATOM 0 HG1 THR A 49 12.340 4.732 10.565 1.00 0.00 H new ATOM 0 HG21 THR A 49 10.115 5.322 11.211 1.00 0.00 H new ATOM 0 HG22 THR A 49 9.697 7.052 11.183 1.00 0.00 H new ATOM 0 HG23 THR A 49 9.931 6.168 9.656 1.00 0.00 H new ATOM 731 N PRO A 50 12.922 7.979 7.722 1.00 0.00 N ATOM 732 CA PRO A 50 12.928 7.812 6.266 1.00 0.00 C ATOM 733 C PRO A 50 12.848 6.347 5.849 1.00 0.00 C ATOM 734 O PRO A 50 12.894 6.026 4.662 1.00 0.00 O ATOM 735 CB PRO A 50 14.271 8.415 5.845 1.00 0.00 C ATOM 736 CG PRO A 50 15.138 8.286 7.050 1.00 0.00 C ATOM 737 CD PRO A 50 14.225 8.436 8.235 1.00 0.00 C ATOM 0 HA PRO A 50 12.066 8.288 5.798 1.00 0.00 H new ATOM 0 HB2 PRO A 50 14.695 7.882 4.994 1.00 0.00 H new ATOM 0 HB3 PRO A 50 14.161 9.457 5.546 1.00 0.00 H new ATOM 0 HG2 PRO A 50 15.643 7.320 7.066 1.00 0.00 H new ATOM 0 HG3 PRO A 50 15.914 9.051 7.056 1.00 0.00 H new ATOM 0 HD2 PRO A 50 14.559 7.832 9.079 1.00 0.00 H new ATOM 0 HD3 PRO A 50 14.181 9.469 8.580 1.00 0.00 H new ATOM 745 N ARG A 51 12.729 5.463 6.834 1.00 0.00 N ATOM 746 CA ARG A 51 12.643 4.032 6.569 1.00 0.00 C ATOM 747 C ARG A 51 11.290 3.478 7.005 1.00 0.00 C ATOM 748 O ARG A 51 10.470 4.194 7.582 1.00 0.00 O ATOM 749 CB ARG A 51 13.767 3.289 7.295 1.00 0.00 C ATOM 750 CG ARG A 51 15.154 3.824 6.977 1.00 0.00 C ATOM 751 CD ARG A 51 16.221 2.760 7.181 1.00 0.00 C ATOM 752 NE ARG A 51 17.556 3.340 7.302 1.00 0.00 N ATOM 753 CZ ARG A 51 18.669 2.617 7.365 1.00 0.00 C ATOM 754 NH1 ARG A 51 18.607 1.294 7.318 1.00 0.00 N ATOM 755 NH2 ARG A 51 19.847 3.218 7.474 1.00 0.00 N ATOM 0 H ARG A 51 12.690 5.712 7.822 1.00 0.00 H new ATOM 0 HA ARG A 51 12.750 3.880 5.495 1.00 0.00 H new ATOM 0 HB2 ARG A 51 13.599 3.354 8.370 1.00 0.00 H new ATOM 0 HB3 ARG A 51 13.724 2.233 7.029 1.00 0.00 H new ATOM 0 HG2 ARG A 51 15.182 4.176 5.946 1.00 0.00 H new ATOM 0 HG3 ARG A 51 15.369 4.683 7.613 1.00 0.00 H new ATOM 0 HD2 ARG A 51 15.993 2.185 8.079 1.00 0.00 H new ATOM 0 HD3 ARG A 51 16.203 2.063 6.343 1.00 0.00 H new ATOM 0 HE ARG A 51 17.638 4.356 7.340 1.00 0.00 H new ATOM 0 HH11 ARG A 51 17.703 0.828 7.233 1.00 0.00 H new ATOM 0 HH12 ARG A 51 19.463 0.741 7.367 1.00 0.00 H new ATOM 0 HH21 ARG A 51 19.899 4.236 7.510 1.00 0.00 H new ATOM 0 HH22 ARG A 51 20.701 2.662 7.522 1.00 0.00 H new ATOM 769 N CYS A 52 11.061 2.199 6.725 1.00 0.00 N ATOM 770 CA CYS A 52 9.807 1.549 7.086 1.00 0.00 C ATOM 771 C CYS A 52 9.663 1.450 8.602 1.00 0.00 C ATOM 772 O CYS A 52 10.599 1.744 9.346 1.00 0.00 O ATOM 773 CB CYS A 52 9.735 0.153 6.464 1.00 0.00 C ATOM 774 SG CYS A 52 8.060 -0.564 6.439 1.00 0.00 S ATOM 0 H CYS A 52 11.728 1.592 6.249 1.00 0.00 H new ATOM 0 HA CYS A 52 8.988 2.155 6.699 1.00 0.00 H new ATOM 0 HB2 CYS A 52 10.113 0.202 5.443 1.00 0.00 H new ATOM 0 HB3 CYS A 52 10.396 -0.514 7.017 1.00 0.00 H new ATOM 0 HG CYS A 52 7.282 0.177 5.707 1.00 0.00 H new ATOM 779 N TYR A 53 8.485 1.033 9.053 1.00 0.00 N ATOM 780 CA TYR A 53 8.217 0.897 10.479 1.00 0.00 C ATOM 781 C TYR A 53 8.298 -0.564 10.912 1.00 0.00 C ATOM 782 O TYR A 53 8.544 -0.864 12.080 1.00 0.00 O ATOM 783 CB TYR A 53 6.837 1.464 10.817 1.00 0.00 C ATOM 784 CG TYR A 53 6.350 1.090 12.198 1.00 0.00 C ATOM 785 CD1 TYR A 53 6.655 1.879 13.301 1.00 0.00 C ATOM 786 CD2 TYR A 53 5.585 -0.052 12.401 1.00 0.00 C ATOM 787 CE1 TYR A 53 6.212 1.540 14.565 1.00 0.00 C ATOM 788 CE2 TYR A 53 5.138 -0.397 13.662 1.00 0.00 C ATOM 789 CZ TYR A 53 5.454 0.402 14.740 1.00 0.00 C ATOM 790 OH TYR A 53 5.011 0.061 15.998 1.00 0.00 O ATOM 0 H TYR A 53 7.700 0.783 8.451 1.00 0.00 H new ATOM 0 HA TYR A 53 8.977 1.461 11.020 1.00 0.00 H new ATOM 0 HB2 TYR A 53 6.870 2.550 10.734 1.00 0.00 H new ATOM 0 HB3 TYR A 53 6.117 1.110 10.079 1.00 0.00 H new ATOM 0 HD1 TYR A 53 7.248 2.772 13.168 1.00 0.00 H new ATOM 0 HD2 TYR A 53 5.336 -0.681 11.559 1.00 0.00 H new ATOM 0 HE1 TYR A 53 6.458 2.163 15.412 1.00 0.00 H new ATOM 0 HE2 TYR A 53 4.544 -1.288 13.802 1.00 0.00 H new ATOM 0 HH TYR A 53 4.490 -0.767 15.948 1.00 0.00 H new ATOM 800 N ILE A 54 8.090 -1.468 9.961 1.00 0.00 N ATOM 801 CA ILE A 54 8.141 -2.897 10.242 1.00 0.00 C ATOM 802 C ILE A 54 9.482 -3.492 9.824 1.00 0.00 C ATOM 803 O ILE A 54 10.190 -4.087 10.637 1.00 0.00 O ATOM 804 CB ILE A 54 7.010 -3.654 9.521 1.00 0.00 C ATOM 805 CG1 ILE A 54 5.663 -3.353 10.182 1.00 0.00 C ATOM 806 CG2 ILE A 54 7.286 -5.150 9.526 1.00 0.00 C ATOM 807 CD1 ILE A 54 4.483 -3.951 9.449 1.00 0.00 C ATOM 0 H ILE A 54 7.885 -1.236 8.989 1.00 0.00 H new ATOM 0 HA ILE A 54 8.015 -3.011 11.319 1.00 0.00 H new ATOM 0 HB ILE A 54 6.969 -3.316 8.486 1.00 0.00 H new ATOM 0 HG12 ILE A 54 5.676 -3.733 11.204 1.00 0.00 H new ATOM 0 HG13 ILE A 54 5.532 -2.273 10.245 1.00 0.00 H new ATOM 0 HG21 ILE A 54 6.478 -5.671 9.013 1.00 0.00 H new ATOM 0 HG22 ILE A 54 8.228 -5.348 9.014 1.00 0.00 H new ATOM 0 HG23 ILE A 54 7.351 -5.505 10.555 1.00 0.00 H new ATOM 0 HD11 ILE A 54 3.562 -3.697 9.974 1.00 0.00 H new ATOM 0 HD12 ILE A 54 4.444 -3.552 8.435 1.00 0.00 H new ATOM 0 HD13 ILE A 54 4.591 -5.035 9.409 1.00 0.00 H new ATOM 819 N CYS A 55 9.826 -3.326 8.551 1.00 0.00 N ATOM 820 CA CYS A 55 11.082 -3.844 8.024 1.00 0.00 C ATOM 821 C CYS A 55 12.184 -2.793 8.113 1.00 0.00 C ATOM 822 O CYS A 55 13.357 -3.087 7.879 1.00 0.00 O ATOM 823 CB CYS A 55 10.904 -4.291 6.571 1.00 0.00 C ATOM 824 SG CYS A 55 10.596 -2.925 5.406 1.00 0.00 S ATOM 0 H CYS A 55 9.251 -2.836 7.865 1.00 0.00 H new ATOM 0 HA CYS A 55 11.374 -4.703 8.628 1.00 0.00 H new ATOM 0 HB2 CYS A 55 11.798 -4.829 6.255 1.00 0.00 H new ATOM 0 HB3 CYS A 55 10.073 -4.994 6.518 1.00 0.00 H new ATOM 0 HG CYS A 55 9.546 -2.259 5.786 1.00 0.00 H new ATOM 829 N ASP A 56 11.800 -1.568 8.452 1.00 0.00 N ATOM 830 CA ASP A 56 12.755 -0.472 8.574 1.00 0.00 C ATOM 831 C ASP A 56 13.642 -0.385 7.336 1.00 0.00 C ATOM 832 O ASP A 56 14.860 -0.249 7.443 1.00 0.00 O ATOM 833 CB ASP A 56 13.617 -0.656 9.823 1.00 0.00 C ATOM 834 CG ASP A 56 14.532 0.527 10.074 1.00 0.00 C ATOM 835 OD1 ASP A 56 14.017 1.614 10.409 1.00 0.00 O ATOM 836 OD2 ASP A 56 15.763 0.366 9.934 1.00 0.00 O ATOM 0 H ASP A 56 10.833 -1.308 8.648 1.00 0.00 H new ATOM 0 HA ASP A 56 12.194 0.459 8.663 1.00 0.00 H new ATOM 0 HB2 ASP A 56 12.971 -0.802 10.689 1.00 0.00 H new ATOM 0 HB3 ASP A 56 14.217 -1.560 9.717 1.00 0.00 H new ATOM 841 N GLN A 57 13.022 -0.466 6.163 1.00 0.00 N ATOM 842 CA GLN A 57 13.757 -0.398 4.905 1.00 0.00 C ATOM 843 C GLN A 57 13.698 1.007 4.316 1.00 0.00 C ATOM 844 O GLN A 57 12.776 1.779 4.580 1.00 0.00 O ATOM 845 CB GLN A 57 13.191 -1.408 3.905 1.00 0.00 C ATOM 846 CG GLN A 57 13.617 -2.841 4.180 1.00 0.00 C ATOM 847 CD GLN A 57 13.112 -3.812 3.131 1.00 0.00 C ATOM 848 OE1 GLN A 57 12.480 -4.819 3.453 1.00 0.00 O ATOM 849 NE2 GLN A 57 13.389 -3.514 1.867 1.00 0.00 N ATOM 0 H GLN A 57 12.014 -0.579 6.057 1.00 0.00 H new ATOM 0 HA GLN A 57 14.800 -0.643 5.108 1.00 0.00 H new ATOM 0 HB2 GLN A 57 12.103 -1.352 3.921 1.00 0.00 H new ATOM 0 HB3 GLN A 57 13.509 -1.130 2.900 1.00 0.00 H new ATOM 0 HG2 GLN A 57 14.705 -2.891 4.222 1.00 0.00 H new ATOM 0 HG3 GLN A 57 13.246 -3.145 5.159 1.00 0.00 H new ATOM 0 HE21 GLN A 57 13.916 -2.669 1.646 1.00 0.00 H new ATOM 0 HE22 GLN A 57 13.075 -4.130 1.117 1.00 0.00 H new ATOM 858 N PRO A 58 14.704 1.348 3.497 1.00 0.00 N ATOM 859 CA PRO A 58 14.789 2.662 2.853 1.00 0.00 C ATOM 860 C PRO A 58 13.723 2.852 1.780 1.00 0.00 C ATOM 861 O PRO A 58 13.916 2.477 0.623 1.00 0.00 O ATOM 862 CB PRO A 58 16.185 2.659 2.225 1.00 0.00 C ATOM 863 CG PRO A 58 16.501 1.219 2.011 1.00 0.00 C ATOM 864 CD PRO A 58 15.836 0.478 3.138 1.00 0.00 C ATOM 0 HA PRO A 58 14.627 3.474 3.561 1.00 0.00 H new ATOM 0 HB2 PRO A 58 16.197 3.211 1.285 1.00 0.00 H new ATOM 0 HB3 PRO A 58 16.916 3.131 2.882 1.00 0.00 H new ATOM 0 HG2 PRO A 58 16.129 0.877 1.045 1.00 0.00 H new ATOM 0 HG3 PRO A 58 17.578 1.051 2.015 1.00 0.00 H new ATOM 0 HD2 PRO A 58 15.500 -0.511 2.826 1.00 0.00 H new ATOM 0 HD3 PRO A 58 16.514 0.333 3.979 1.00 0.00 H new ATOM 872 N THR A 59 12.595 3.438 2.171 1.00 0.00 N ATOM 873 CA THR A 59 11.497 3.677 1.243 1.00 0.00 C ATOM 874 C THR A 59 11.813 4.836 0.304 1.00 0.00 C ATOM 875 O THR A 59 11.255 4.933 -0.788 1.00 0.00 O ATOM 876 CB THR A 59 10.185 3.980 1.991 1.00 0.00 C ATOM 877 OG1 THR A 59 10.350 5.136 2.821 1.00 0.00 O ATOM 878 CG2 THR A 59 9.761 2.794 2.843 1.00 0.00 C ATOM 0 H THR A 59 12.418 3.756 3.124 1.00 0.00 H new ATOM 0 HA THR A 59 11.372 2.765 0.660 1.00 0.00 H new ATOM 0 HB THR A 59 9.407 4.172 1.252 1.00 0.00 H new ATOM 0 HG1 THR A 59 9.511 5.323 3.292 1.00 0.00 H new ATOM 0 HG21 THR A 59 8.832 3.032 3.361 1.00 0.00 H new ATOM 0 HG22 THR A 59 9.608 1.924 2.205 1.00 0.00 H new ATOM 0 HG23 THR A 59 10.539 2.575 3.574 1.00 0.00 H new ATOM 886 N GLY A 60 12.713 5.714 0.737 1.00 0.00 N ATOM 887 CA GLY A 60 13.088 6.855 -0.078 1.00 0.00 C ATOM 888 C GLY A 60 11.897 7.714 -0.456 1.00 0.00 C ATOM 889 O GLY A 60 11.856 8.286 -1.544 1.00 0.00 O ATOM 0 H GLY A 60 13.189 5.655 1.637 1.00 0.00 H new ATOM 0 HA2 GLY A 60 13.813 7.462 0.464 1.00 0.00 H new ATOM 0 HA3 GLY A 60 13.581 6.504 -0.984 1.00 0.00 H new ATOM 893 N GLY A 61 10.924 7.803 0.445 1.00 0.00 N ATOM 894 CA GLY A 61 9.739 8.598 0.181 1.00 0.00 C ATOM 895 C GLY A 61 8.902 8.033 -0.950 1.00 0.00 C ATOM 896 O GLY A 61 8.381 8.781 -1.779 1.00 0.00 O ATOM 0 H GLY A 61 10.935 7.339 1.353 1.00 0.00 H new ATOM 0 HA2 GLY A 61 9.133 8.653 1.085 1.00 0.00 H new ATOM 0 HA3 GLY A 61 10.036 9.617 -0.065 1.00 0.00 H new ATOM 900 N ILE A 62 8.774 6.711 -0.987 1.00 0.00 N ATOM 901 CA ILE A 62 7.995 6.048 -2.025 1.00 0.00 C ATOM 902 C ILE A 62 6.749 5.390 -1.442 1.00 0.00 C ATOM 903 O ILE A 62 6.827 4.646 -0.464 1.00 0.00 O ATOM 904 CB ILE A 62 8.829 4.982 -2.759 1.00 0.00 C ATOM 905 CG1 ILE A 62 10.005 5.635 -3.489 1.00 0.00 C ATOM 906 CG2 ILE A 62 7.957 4.207 -3.736 1.00 0.00 C ATOM 907 CD1 ILE A 62 10.988 4.639 -4.063 1.00 0.00 C ATOM 0 H ILE A 62 9.200 6.078 -0.310 1.00 0.00 H new ATOM 0 HA ILE A 62 7.697 6.818 -2.736 1.00 0.00 H new ATOM 0 HB ILE A 62 9.226 4.283 -2.023 1.00 0.00 H new ATOM 0 HG12 ILE A 62 9.620 6.259 -4.295 1.00 0.00 H new ATOM 0 HG13 ILE A 62 10.530 6.295 -2.798 1.00 0.00 H new ATOM 0 HG21 ILE A 62 8.561 3.457 -4.247 1.00 0.00 H new ATOM 0 HG22 ILE A 62 7.151 3.715 -3.192 1.00 0.00 H new ATOM 0 HG23 ILE A 62 7.534 4.893 -4.469 1.00 0.00 H new ATOM 0 HD11 ILE A 62 11.795 5.172 -4.566 1.00 0.00 H new ATOM 0 HD12 ILE A 62 11.401 4.031 -3.258 1.00 0.00 H new ATOM 0 HD13 ILE A 62 10.477 3.995 -4.779 1.00 0.00 H new ATOM 919 N PHE A 63 5.601 5.669 -2.049 1.00 0.00 N ATOM 920 CA PHE A 63 4.337 5.104 -1.591 1.00 0.00 C ATOM 921 C PHE A 63 3.357 4.951 -2.751 1.00 0.00 C ATOM 922 O PHE A 63 2.974 5.932 -3.387 1.00 0.00 O ATOM 923 CB PHE A 63 3.723 5.987 -0.503 1.00 0.00 C ATOM 924 CG PHE A 63 4.623 6.192 0.681 1.00 0.00 C ATOM 925 CD1 PHE A 63 4.829 5.172 1.596 1.00 0.00 C ATOM 926 CD2 PHE A 63 5.264 7.404 0.879 1.00 0.00 C ATOM 927 CE1 PHE A 63 5.657 5.358 2.687 1.00 0.00 C ATOM 928 CE2 PHE A 63 6.093 7.596 1.969 1.00 0.00 C ATOM 929 CZ PHE A 63 6.290 6.571 2.873 1.00 0.00 C ATOM 0 H PHE A 63 5.519 6.283 -2.859 1.00 0.00 H new ATOM 0 HA PHE A 63 4.539 4.116 -1.176 1.00 0.00 H new ATOM 0 HB2 PHE A 63 3.473 6.957 -0.932 1.00 0.00 H new ATOM 0 HB3 PHE A 63 2.789 5.538 -0.166 1.00 0.00 H new ATOM 0 HD1 PHE A 63 4.337 4.221 1.455 1.00 0.00 H new ATOM 0 HD2 PHE A 63 5.115 8.208 0.174 1.00 0.00 H new ATOM 0 HE1 PHE A 63 5.809 4.555 3.393 1.00 0.00 H new ATOM 0 HE2 PHE A 63 6.586 8.546 2.113 1.00 0.00 H new ATOM 0 HZ PHE A 63 6.938 6.718 3.724 1.00 0.00 H new ATOM 939 N ASN A 64 2.956 3.713 -3.020 1.00 0.00 N ATOM 940 CA ASN A 64 2.022 3.430 -4.104 1.00 0.00 C ATOM 941 C ASN A 64 0.639 3.092 -3.556 1.00 0.00 C ATOM 942 O ASN A 64 0.496 2.486 -2.494 1.00 0.00 O ATOM 943 CB ASN A 64 2.539 2.275 -4.963 1.00 0.00 C ATOM 944 CG ASN A 64 3.996 2.448 -5.349 1.00 0.00 C ATOM 945 OD1 ASN A 64 4.347 3.360 -6.097 1.00 0.00 O ATOM 946 ND2 ASN A 64 4.851 1.569 -4.838 1.00 0.00 N ATOM 0 H ASN A 64 3.263 2.890 -2.502 1.00 0.00 H new ATOM 0 HA ASN A 64 1.940 4.324 -4.722 1.00 0.00 H new ATOM 0 HB2 ASN A 64 2.419 1.339 -4.418 1.00 0.00 H new ATOM 0 HB3 ASN A 64 1.933 2.198 -5.866 1.00 0.00 H new ATOM 0 HD21 ASN A 64 5.844 1.634 -5.062 1.00 0.00 H new ATOM 0 HD22 ASN A 64 4.514 0.829 -4.222 1.00 0.00 H new ATOM 953 N PRO A 65 -0.405 3.492 -4.297 1.00 0.00 N ATOM 954 CA PRO A 65 -1.795 3.241 -3.906 1.00 0.00 C ATOM 955 C PRO A 65 -2.167 1.766 -4.002 1.00 0.00 C ATOM 956 O PRO A 65 -2.201 1.193 -5.091 1.00 0.00 O ATOM 957 CB PRO A 65 -2.601 4.062 -4.916 1.00 0.00 C ATOM 958 CG PRO A 65 -1.714 4.174 -6.107 1.00 0.00 C ATOM 959 CD PRO A 65 -0.309 4.219 -5.574 1.00 0.00 C ATOM 0 HA PRO A 65 -1.982 3.514 -2.867 1.00 0.00 H new ATOM 0 HB2 PRO A 65 -3.540 3.569 -5.167 1.00 0.00 H new ATOM 0 HB3 PRO A 65 -2.853 5.044 -4.516 1.00 0.00 H new ATOM 0 HG2 PRO A 65 -1.850 3.325 -6.776 1.00 0.00 H new ATOM 0 HG3 PRO A 65 -1.943 5.072 -6.681 1.00 0.00 H new ATOM 0 HD2 PRO A 65 0.395 3.742 -6.256 1.00 0.00 H new ATOM 0 HD3 PRO A 65 0.033 5.244 -5.428 1.00 0.00 H new ATOM 967 N ALA A 66 -2.446 1.155 -2.855 1.00 0.00 N ATOM 968 CA ALA A 66 -2.818 -0.254 -2.810 1.00 0.00 C ATOM 969 C ALA A 66 -4.331 -0.425 -2.899 1.00 0.00 C ATOM 970 O ALA A 66 -4.912 -1.268 -2.215 1.00 0.00 O ATOM 971 CB ALA A 66 -2.286 -0.900 -1.539 1.00 0.00 C ATOM 0 H ALA A 66 -2.421 1.614 -1.944 1.00 0.00 H new ATOM 0 HA ALA A 66 -2.371 -0.750 -3.671 1.00 0.00 H new ATOM 0 HB1 ALA A 66 -2.571 -1.952 -1.519 1.00 0.00 H new ATOM 0 HB2 ALA A 66 -1.199 -0.818 -1.517 1.00 0.00 H new ATOM 0 HB3 ALA A 66 -2.706 -0.393 -0.670 1.00 0.00 H new ATOM 977 N LYS A 67 -4.964 0.380 -3.745 1.00 0.00 N ATOM 978 CA LYS A 67 -6.410 0.318 -3.925 1.00 0.00 C ATOM 979 C LYS A 67 -6.872 -1.122 -4.121 1.00 0.00 C ATOM 980 O LYS A 67 -7.896 -1.534 -3.578 1.00 0.00 O ATOM 981 CB LYS A 67 -6.832 1.168 -5.125 1.00 0.00 C ATOM 982 CG LYS A 67 -6.480 2.639 -4.982 1.00 0.00 C ATOM 983 CD LYS A 67 -7.616 3.426 -4.350 1.00 0.00 C ATOM 984 CE LYS A 67 -7.432 3.560 -2.846 1.00 0.00 C ATOM 985 NZ LYS A 67 -6.390 4.566 -2.502 1.00 0.00 N ATOM 0 H LYS A 67 -4.498 1.084 -4.318 1.00 0.00 H new ATOM 0 HA LYS A 67 -6.881 0.713 -3.025 1.00 0.00 H new ATOM 0 HB2 LYS A 67 -6.356 0.775 -6.023 1.00 0.00 H new ATOM 0 HB3 LYS A 67 -7.909 1.073 -5.267 1.00 0.00 H new ATOM 0 HG2 LYS A 67 -5.582 2.741 -4.372 1.00 0.00 H new ATOM 0 HG3 LYS A 67 -6.249 3.056 -5.962 1.00 0.00 H new ATOM 0 HD2 LYS A 67 -7.668 4.417 -4.801 1.00 0.00 H new ATOM 0 HD3 LYS A 67 -8.564 2.930 -4.559 1.00 0.00 H new ATOM 0 HE2 LYS A 67 -8.379 3.847 -2.389 1.00 0.00 H new ATOM 0 HE3 LYS A 67 -7.155 2.593 -2.426 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 -5.933 4.300 -1.607 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 -5.677 4.600 -3.258 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 -6.831 5.502 -2.400 1.00 0.00 H new ATOM 999 N GLU A 68 -6.109 -1.883 -4.900 1.00 0.00 N ATOM 1000 CA GLU A 68 -6.442 -3.278 -5.166 1.00 0.00 C ATOM 1001 C GLU A 68 -6.534 -4.073 -3.867 1.00 0.00 C ATOM 1002 O GLU A 68 -7.541 -4.730 -3.598 1.00 0.00 O ATOM 1003 CB GLU A 68 -5.396 -3.908 -6.088 1.00 0.00 C ATOM 1004 CG GLU A 68 -5.541 -3.495 -7.544 1.00 0.00 C ATOM 1005 CD GLU A 68 -4.736 -4.374 -8.482 1.00 0.00 C ATOM 1006 OE1 GLU A 68 -4.960 -5.602 -8.481 1.00 0.00 O ATOM 1007 OE2 GLU A 68 -3.883 -3.833 -9.216 1.00 0.00 O ATOM 0 H GLU A 68 -5.257 -1.558 -5.357 1.00 0.00 H new ATOM 0 HA GLU A 68 -7.414 -3.305 -5.658 1.00 0.00 H new ATOM 0 HB2 GLU A 68 -4.401 -3.632 -5.738 1.00 0.00 H new ATOM 0 HB3 GLU A 68 -5.468 -4.993 -6.018 1.00 0.00 H new ATOM 0 HG2 GLU A 68 -6.593 -3.536 -7.827 1.00 0.00 H new ATOM 0 HG3 GLU A 68 -5.221 -2.459 -7.658 1.00 0.00 H new ATOM 1014 N LEU A 69 -5.478 -4.008 -3.064 1.00 0.00 N ATOM 1015 CA LEU A 69 -5.438 -4.722 -1.792 1.00 0.00 C ATOM 1016 C LEU A 69 -6.744 -4.540 -1.025 1.00 0.00 C ATOM 1017 O LEU A 69 -7.310 -5.502 -0.507 1.00 0.00 O ATOM 1018 CB LEU A 69 -4.263 -4.230 -0.945 1.00 0.00 C ATOM 1019 CG LEU A 69 -4.284 -4.633 0.530 1.00 0.00 C ATOM 1020 CD1 LEU A 69 -3.913 -6.099 0.688 1.00 0.00 C ATOM 1021 CD2 LEU A 69 -3.341 -3.752 1.337 1.00 0.00 C ATOM 0 H LEU A 69 -4.638 -3.468 -3.271 1.00 0.00 H new ATOM 0 HA LEU A 69 -5.306 -5.783 -2.003 1.00 0.00 H new ATOM 0 HB2 LEU A 69 -3.340 -4.602 -1.389 1.00 0.00 H new ATOM 0 HB3 LEU A 69 -4.229 -3.142 -1.003 1.00 0.00 H new ATOM 0 HG LEU A 69 -5.296 -4.493 0.911 1.00 0.00 H new ATOM 0 HD11 LEU A 69 -3.933 -6.368 1.744 1.00 0.00 H new ATOM 0 HD12 LEU A 69 -4.627 -6.716 0.143 1.00 0.00 H new ATOM 0 HD13 LEU A 69 -2.912 -6.266 0.290 1.00 0.00 H new ATOM 0 HD21 LEU A 69 -3.369 -4.053 2.384 1.00 0.00 H new ATOM 0 HD22 LEU A 69 -2.326 -3.860 0.955 1.00 0.00 H new ATOM 0 HD23 LEU A 69 -3.652 -2.711 1.250 1.00 0.00 H new ATOM 1033 N MET A 70 -7.218 -3.300 -0.959 1.00 0.00 N ATOM 1034 CA MET A 70 -8.460 -2.993 -0.258 1.00 0.00 C ATOM 1035 C MET A 70 -9.657 -3.604 -0.980 1.00 0.00 C ATOM 1036 O MET A 70 -10.507 -4.243 -0.361 1.00 0.00 O ATOM 1037 CB MET A 70 -8.640 -1.479 -0.135 1.00 0.00 C ATOM 1038 CG MET A 70 -7.641 -0.822 0.802 1.00 0.00 C ATOM 1039 SD MET A 70 -7.648 -1.554 2.450 1.00 0.00 S ATOM 1040 CE MET A 70 -6.108 -2.467 2.421 1.00 0.00 C ATOM 0 H MET A 70 -6.761 -2.492 -1.382 1.00 0.00 H new ATOM 0 HA MET A 70 -8.402 -3.426 0.741 1.00 0.00 H new ATOM 0 HB2 MET A 70 -8.548 -1.029 -1.124 1.00 0.00 H new ATOM 0 HB3 MET A 70 -9.649 -1.269 0.218 1.00 0.00 H new ATOM 0 HG2 MET A 70 -6.641 -0.905 0.376 1.00 0.00 H new ATOM 0 HG3 MET A 70 -7.867 0.241 0.880 1.00 0.00 H new ATOM 0 HE1 MET A 70 -6.319 -3.534 2.344 1.00 0.00 H new ATOM 0 HE2 MET A 70 -5.514 -2.152 1.563 1.00 0.00 H new ATOM 0 HE3 MET A 70 -5.552 -2.272 3.338 1.00 0.00 H new