USER MOD reduce.3.24.130724 H: found=0, std=0, add=399, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 389 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 18 HIS : no HD1:sc= -3.95! C(o=-8.7!,f=-9.5!) USER MOD Set 1.2: A 48 CYS SG : rot 134:sc= 1.13 USER MOD Set 1.3: A 51 CYS SG : rot -73:sc= -2.38! USER MOD Set 1.4: A 67 CYS SG : rot 165:sc= -3.46 USER MOD Set 2.1: A 46 MET CE :methyl 166:sc= -0.741 (180deg=-1.17) USER MOD Set 2.2: A 57 LYS NZ :NH3+ -146:sc= 0 (180deg=-0.756) USER MOD Set 3.1: A 31 CYS SG : rot 137:sc= 0.453 USER MOD Set 3.2: A 34 CYS SG : rot -49:sc= 0.514 USER MOD Set 3.3: A 36 SER OG : rot 180:sc= 0 USER MOD Set 3.4: A 56 HIS : no HD1:sc= -6.08! C(o=-5.3!,f=-6.8!) USER MOD Set 3.5: A 59 CYS SG : rot 129:sc= -0.179 USER MOD Set 4.1: A 29 THR OG1 : rot 139:sc= 0.0701 USER MOD Set 4.2: A 54 ASN : amide:sc= -1.99 K(o=-1.9,f=-4.8!) USER MOD Single : A 16 SER OG : rot 25:sc= 0.263 USER MOD Single : A 17 LYS NZ :NH3+ 154:sc= -0.0477 (180deg=-0.939) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ -148:sc= -0.255 (180deg=-1.44!) USER MOD Single : A 23 HIS : no HD1:sc= -0.703 K(o=-0.7,f=0.014) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 33:sc= 0.131 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 33 HIS : no HD1:sc= -0.635 X(o=-0.63,f=-0.26) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 HIS : no HD1:sc= -3.35! C(o=-3.3!,f=-3.7!) USER MOD Single : A 44 GLN : amide:sc= -0.454 K(o=-0.45,f=-3.2!) USER MOD Single : A 47 LYS NZ :NH3+ -177:sc= 0.352 (180deg=0.35) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 MET CE :methyl -151:sc= -2.45! (180deg=-5.26!) USER MOD Single : A 58 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 ASN : amide:sc= -1.97 K(o=-2,f=-0.4) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 175 N SER A 16 12.665 11.912 0.475 1.00 0.00 N ATOM 176 CA SER A 16 12.102 11.346 -0.746 1.00 0.00 C ATOM 177 C SER A 16 11.819 9.857 -0.574 1.00 0.00 C ATOM 178 O SER A 16 10.886 9.317 -1.169 1.00 0.00 O ATOM 179 CB SER A 16 13.056 11.563 -1.921 1.00 0.00 C ATOM 180 OG SER A 16 13.551 12.891 -1.939 1.00 0.00 O ATOM 0 HA SER A 16 11.161 11.855 -0.953 1.00 0.00 H new ATOM 0 HB2 SER A 16 13.888 10.863 -1.852 1.00 0.00 H new ATOM 0 HB3 SER A 16 12.539 11.352 -2.857 1.00 0.00 H new ATOM 0 HG SER A 16 13.525 13.262 -1.032 1.00 0.00 H new ATOM 186 N LYS A 17 12.631 9.198 0.245 1.00 0.00 N ATOM 187 CA LYS A 17 12.470 7.771 0.499 1.00 0.00 C ATOM 188 C LYS A 17 10.995 7.383 0.505 1.00 0.00 C ATOM 189 O LYS A 17 10.129 8.199 0.822 1.00 0.00 O ATOM 190 CB LYS A 17 13.114 7.393 1.835 1.00 0.00 C ATOM 191 CG LYS A 17 14.623 7.240 1.761 1.00 0.00 C ATOM 192 CD LYS A 17 15.137 6.267 2.809 1.00 0.00 C ATOM 193 CE LYS A 17 15.443 6.972 4.121 1.00 0.00 C ATOM 194 NZ LYS A 17 14.201 7.392 4.828 1.00 0.00 N ATOM 0 H LYS A 17 13.408 9.630 0.745 1.00 0.00 H new ATOM 0 HA LYS A 17 12.968 7.226 -0.303 1.00 0.00 H new ATOM 0 HB2 LYS A 17 12.870 8.156 2.575 1.00 0.00 H new ATOM 0 HB3 LYS A 17 12.679 6.457 2.187 1.00 0.00 H new ATOM 0 HG2 LYS A 17 14.906 6.890 0.768 1.00 0.00 H new ATOM 0 HG3 LYS A 17 15.096 8.212 1.903 1.00 0.00 H new ATOM 0 HD2 LYS A 17 14.395 5.487 2.978 1.00 0.00 H new ATOM 0 HD3 LYS A 17 16.037 5.775 2.440 1.00 0.00 H new ATOM 0 HE2 LYS A 17 16.020 6.308 4.764 1.00 0.00 H new ATOM 0 HE3 LYS A 17 16.064 7.847 3.927 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 14.387 7.453 5.849 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 13.898 8.322 4.475 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 13.450 6.694 4.654 1.00 0.00 H new ATOM 208 N HIS A 18 10.715 6.131 0.155 1.00 0.00 N ATOM 209 CA HIS A 18 9.344 5.634 0.123 1.00 0.00 C ATOM 210 C HIS A 18 8.893 5.195 1.513 1.00 0.00 C ATOM 211 O HIS A 18 9.619 4.498 2.222 1.00 0.00 O ATOM 212 CB HIS A 18 9.225 4.467 -0.857 1.00 0.00 C ATOM 213 CG HIS A 18 9.054 4.896 -2.281 1.00 0.00 C ATOM 214 ND1 HIS A 18 7.822 5.142 -2.851 1.00 0.00 N ATOM 215 CD2 HIS A 18 9.968 5.125 -3.253 1.00 0.00 C ATOM 216 CE1 HIS A 18 7.986 5.501 -4.111 1.00 0.00 C ATOM 217 NE2 HIS A 18 9.279 5.500 -4.380 1.00 0.00 N ATOM 0 H HIS A 18 11.419 5.443 -0.110 1.00 0.00 H new ATOM 0 HA HIS A 18 8.697 6.445 -0.210 1.00 0.00 H new ATOM 0 HB2 HIS A 18 10.116 3.845 -0.778 1.00 0.00 H new ATOM 0 HB3 HIS A 18 8.377 3.846 -0.569 1.00 0.00 H new ATOM 0 HD2 HIS A 18 11.040 5.030 -3.159 1.00 0.00 H new ATOM 0 HE1 HIS A 18 7.197 5.753 -4.804 1.00 0.00 H new ATOM 0 HE2 HIS A 18 9.698 5.739 -5.279 1.00 0.00 H new ATOM 225 N LYS A 19 7.690 5.609 1.897 1.00 0.00 N ATOM 226 CA LYS A 19 7.140 5.258 3.202 1.00 0.00 C ATOM 227 C LYS A 19 6.421 3.915 3.146 1.00 0.00 C ATOM 228 O LYS A 19 5.409 3.713 3.817 1.00 0.00 O ATOM 229 CB LYS A 19 6.176 6.346 3.681 1.00 0.00 C ATOM 230 CG LYS A 19 6.688 7.757 3.451 1.00 0.00 C ATOM 231 CD LYS A 19 7.565 8.226 4.600 1.00 0.00 C ATOM 232 CE LYS A 19 9.038 7.986 4.310 1.00 0.00 C ATOM 233 NZ LYS A 19 9.918 8.771 5.221 1.00 0.00 N ATOM 0 H LYS A 19 7.077 6.188 1.323 1.00 0.00 H new ATOM 0 HA LYS A 19 7.967 5.178 3.908 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.222 6.226 3.167 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.984 6.207 4.745 1.00 0.00 H new ATOM 0 HG2 LYS A 19 7.256 7.792 2.521 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.844 8.437 3.335 1.00 0.00 H new ATOM 0 HD2 LYS A 19 7.396 9.288 4.778 1.00 0.00 H new ATOM 0 HD3 LYS A 19 7.282 7.701 5.513 1.00 0.00 H new ATOM 0 HE2 LYS A 19 9.261 6.924 4.416 1.00 0.00 H new ATOM 0 HE3 LYS A 19 9.253 8.255 3.276 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 10.914 8.580 4.991 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 9.724 9.786 5.102 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 9.731 8.496 6.206 1.00 0.00 H new ATOM 247 N PHE A 20 6.951 2.998 2.343 1.00 0.00 N ATOM 248 CA PHE A 20 6.359 1.673 2.200 1.00 0.00 C ATOM 249 C PHE A 20 6.187 1.004 3.561 1.00 0.00 C ATOM 250 O PHE A 20 7.093 1.024 4.394 1.00 0.00 O ATOM 251 CB PHE A 20 7.229 0.797 1.295 1.00 0.00 C ATOM 252 CG PHE A 20 7.210 1.220 -0.146 1.00 0.00 C ATOM 253 CD1 PHE A 20 6.021 1.578 -0.761 1.00 0.00 C ATOM 254 CD2 PHE A 20 8.380 1.258 -0.886 1.00 0.00 C ATOM 255 CE1 PHE A 20 6.000 1.968 -2.087 1.00 0.00 C ATOM 256 CE2 PHE A 20 8.366 1.647 -2.212 1.00 0.00 C ATOM 257 CZ PHE A 20 7.174 2.001 -2.814 1.00 0.00 C ATOM 0 H PHE A 20 7.789 3.148 1.782 1.00 0.00 H new ATOM 0 HA PHE A 20 5.375 1.789 1.745 1.00 0.00 H new ATOM 0 HB2 PHE A 20 8.256 0.820 1.659 1.00 0.00 H new ATOM 0 HB3 PHE A 20 6.889 -0.236 1.367 1.00 0.00 H new ATOM 0 HD1 PHE A 20 5.100 1.552 -0.198 1.00 0.00 H new ATOM 0 HD2 PHE A 20 9.315 0.980 -0.421 1.00 0.00 H new ATOM 0 HE1 PHE A 20 5.067 2.247 -2.554 1.00 0.00 H new ATOM 0 HE2 PHE A 20 9.286 1.674 -2.777 1.00 0.00 H new ATOM 0 HZ PHE A 20 7.160 2.303 -3.851 1.00 0.00 H new ATOM 267 N LYS A 21 5.017 0.414 3.780 1.00 0.00 N ATOM 268 CA LYS A 21 4.725 -0.262 5.038 1.00 0.00 C ATOM 269 C LYS A 21 3.980 -1.570 4.793 1.00 0.00 C ATOM 270 O LYS A 21 3.042 -1.621 3.996 1.00 0.00 O ATOM 271 CB LYS A 21 3.895 0.647 5.948 1.00 0.00 C ATOM 272 CG LYS A 21 4.712 1.344 7.021 1.00 0.00 C ATOM 273 CD LYS A 21 4.887 0.465 8.248 1.00 0.00 C ATOM 274 CE LYS A 21 6.225 0.714 8.926 1.00 0.00 C ATOM 275 NZ LYS A 21 7.361 0.603 7.968 1.00 0.00 N ATOM 0 H LYS A 21 4.255 0.390 3.102 1.00 0.00 H new ATOM 0 HA LYS A 21 5.672 -0.490 5.527 1.00 0.00 H new ATOM 0 HB2 LYS A 21 3.395 1.399 5.338 1.00 0.00 H new ATOM 0 HB3 LYS A 21 3.115 0.054 6.425 1.00 0.00 H new ATOM 0 HG2 LYS A 21 5.690 1.609 6.620 1.00 0.00 H new ATOM 0 HG3 LYS A 21 4.221 2.275 7.306 1.00 0.00 H new ATOM 0 HD2 LYS A 21 4.079 0.658 8.954 1.00 0.00 H new ATOM 0 HD3 LYS A 21 4.814 -0.583 7.959 1.00 0.00 H new ATOM 0 HE2 LYS A 21 6.225 1.707 9.376 1.00 0.00 H new ATOM 0 HE3 LYS A 21 6.361 -0.003 9.736 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 8.200 0.242 8.465 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 7.105 -0.050 7.200 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 7.572 1.540 7.569 1.00 0.00 H new ATOM 289 N ILE A 22 4.402 -2.625 5.482 1.00 0.00 N ATOM 290 CA ILE A 22 3.773 -3.932 5.341 1.00 0.00 C ATOM 291 C ILE A 22 2.282 -3.861 5.655 1.00 0.00 C ATOM 292 O ILE A 22 1.887 -3.671 6.805 1.00 0.00 O ATOM 293 CB ILE A 22 4.431 -4.976 6.261 1.00 0.00 C ATOM 294 CG1 ILE A 22 3.855 -6.367 5.985 1.00 0.00 C ATOM 295 CG2 ILE A 22 4.233 -4.595 7.721 1.00 0.00 C ATOM 296 CD1 ILE A 22 4.278 -6.943 4.652 1.00 0.00 C ATOM 0 H ILE A 22 5.178 -2.600 6.144 1.00 0.00 H new ATOM 0 HA ILE A 22 3.909 -4.238 4.304 1.00 0.00 H new ATOM 0 HB ILE A 22 5.501 -4.999 6.053 1.00 0.00 H new ATOM 0 HG12 ILE A 22 4.167 -7.045 6.780 1.00 0.00 H new ATOM 0 HG13 ILE A 22 2.767 -6.314 6.020 1.00 0.00 H new ATOM 0 HG21 ILE A 22 4.704 -5.343 8.359 1.00 0.00 H new ATOM 0 HG22 ILE A 22 4.686 -3.621 7.908 1.00 0.00 H new ATOM 0 HG23 ILE A 22 3.167 -4.548 7.943 1.00 0.00 H new ATOM 0 HD11 ILE A 22 3.833 -7.930 4.524 1.00 0.00 H new ATOM 0 HD12 ILE A 22 3.943 -6.287 3.849 1.00 0.00 H new ATOM 0 HD13 ILE A 22 5.364 -7.028 4.621 1.00 0.00 H new ATOM 308 N HIS A 23 1.458 -4.017 4.624 1.00 0.00 N ATOM 309 CA HIS A 23 0.009 -3.974 4.790 1.00 0.00 C ATOM 310 C HIS A 23 -0.666 -5.062 3.959 1.00 0.00 C ATOM 311 O HIS A 23 -0.113 -5.531 2.964 1.00 0.00 O ATOM 312 CB HIS A 23 -0.531 -2.601 4.388 1.00 0.00 C ATOM 313 CG HIS A 23 -1.741 -2.182 5.165 1.00 0.00 C ATOM 314 ND1 HIS A 23 -1.741 -1.118 6.042 1.00 0.00 N ATOM 315 CD2 HIS A 23 -2.995 -2.691 5.192 1.00 0.00 C ATOM 316 CE1 HIS A 23 -2.943 -0.991 6.576 1.00 0.00 C ATOM 317 NE2 HIS A 23 -3.722 -1.933 6.077 1.00 0.00 N ATOM 0 H HIS A 23 1.768 -4.174 3.665 1.00 0.00 H new ATOM 0 HA HIS A 23 -0.217 -4.152 5.841 1.00 0.00 H new ATOM 0 HB2 HIS A 23 0.254 -1.857 4.524 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -0.777 -2.613 3.326 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -3.356 -3.535 4.624 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -3.238 -0.244 7.298 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -4.705 -2.075 6.311 1.00 0.00 H new ATOM 325 N THR A 24 -1.864 -5.459 4.375 1.00 0.00 N ATOM 326 CA THR A 24 -2.614 -6.492 3.672 1.00 0.00 C ATOM 327 C THR A 24 -3.551 -5.883 2.636 1.00 0.00 C ATOM 328 O THR A 24 -4.273 -4.927 2.923 1.00 0.00 O ATOM 329 CB THR A 24 -3.437 -7.353 4.648 1.00 0.00 C ATOM 330 OG1 THR A 24 -2.683 -7.598 5.841 1.00 0.00 O ATOM 331 CG2 THR A 24 -3.826 -8.677 4.008 1.00 0.00 C ATOM 0 H THR A 24 -2.336 -5.080 5.196 1.00 0.00 H new ATOM 0 HA THR A 24 -1.883 -7.125 3.169 1.00 0.00 H new ATOM 0 HB THR A 24 -4.347 -6.808 4.899 1.00 0.00 H new ATOM 0 HG1 THR A 24 -3.214 -8.145 6.457 1.00 0.00 H new ATOM 0 HG21 THR A 24 -4.407 -9.267 4.717 1.00 0.00 H new ATOM 0 HG22 THR A 24 -4.425 -8.488 3.117 1.00 0.00 H new ATOM 0 HG23 THR A 24 -2.926 -9.225 3.731 1.00 0.00 H new ATOM 339 N TYR A 25 -3.536 -6.440 1.430 1.00 0.00 N ATOM 340 CA TYR A 25 -4.384 -5.950 0.350 1.00 0.00 C ATOM 341 C TYR A 25 -5.748 -6.632 0.376 1.00 0.00 C ATOM 342 O TYR A 25 -5.841 -7.858 0.424 1.00 0.00 O ATOM 343 CB TYR A 25 -3.710 -6.184 -1.002 1.00 0.00 C ATOM 344 CG TYR A 25 -2.365 -5.506 -1.134 1.00 0.00 C ATOM 345 CD1 TYR A 25 -2.269 -4.178 -1.530 1.00 0.00 C ATOM 346 CD2 TYR A 25 -1.188 -6.194 -0.861 1.00 0.00 C ATOM 347 CE1 TYR A 25 -1.043 -3.555 -1.653 1.00 0.00 C ATOM 348 CE2 TYR A 25 0.043 -5.579 -0.980 1.00 0.00 C ATOM 349 CZ TYR A 25 0.111 -4.260 -1.376 1.00 0.00 C ATOM 350 OH TYR A 25 1.335 -3.642 -1.495 1.00 0.00 O ATOM 0 H TYR A 25 -2.945 -7.232 1.176 1.00 0.00 H new ATOM 0 HA TYR A 25 -4.531 -4.880 0.495 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -3.584 -7.256 -1.155 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -4.368 -5.825 -1.793 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -3.170 -3.623 -1.746 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -1.237 -7.227 -0.551 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -0.987 -2.522 -1.964 1.00 0.00 H new ATOM 0 HE2 TYR A 25 0.947 -6.128 -0.764 1.00 0.00 H new ATOM 0 HH TYR A 25 1.247 -2.694 -1.261 1.00 0.00 H new ATOM 360 N GLY A 26 -6.806 -5.827 0.344 1.00 0.00 N ATOM 361 CA GLY A 26 -8.152 -6.369 0.363 1.00 0.00 C ATOM 362 C GLY A 26 -8.556 -6.966 -0.970 1.00 0.00 C ATOM 363 O GLY A 26 -9.527 -7.718 -1.052 1.00 0.00 O ATOM 0 H GLY A 26 -6.755 -4.809 0.305 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -8.221 -7.134 1.136 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -8.854 -5.580 0.632 1.00 0.00 H new ATOM 367 N SER A 27 -7.811 -6.630 -2.018 1.00 0.00 N ATOM 368 CA SER A 27 -8.100 -7.133 -3.355 1.00 0.00 C ATOM 369 C SER A 27 -6.811 -7.380 -4.133 1.00 0.00 C ATOM 370 O SER A 27 -5.764 -6.799 -3.850 1.00 0.00 O ATOM 371 CB SER A 27 -8.986 -6.144 -4.115 1.00 0.00 C ATOM 372 OG SER A 27 -8.204 -5.208 -4.836 1.00 0.00 O ATOM 0 H SER A 27 -7.002 -6.011 -1.967 1.00 0.00 H new ATOM 0 HA SER A 27 -8.630 -8.080 -3.253 1.00 0.00 H new ATOM 0 HB2 SER A 27 -9.635 -6.686 -4.803 1.00 0.00 H new ATOM 0 HB3 SER A 27 -9.634 -5.618 -3.414 1.00 0.00 H new ATOM 0 HG SER A 27 -8.794 -4.588 -5.314 1.00 0.00 H new ATOM 378 N PRO A 28 -6.889 -8.265 -5.139 1.00 0.00 N ATOM 379 CA PRO A 28 -5.738 -8.610 -5.980 1.00 0.00 C ATOM 380 C PRO A 28 -5.322 -7.461 -6.892 1.00 0.00 C ATOM 381 O PRO A 28 -6.036 -7.110 -7.832 1.00 0.00 O ATOM 382 CB PRO A 28 -6.247 -9.793 -6.807 1.00 0.00 C ATOM 383 CG PRO A 28 -7.726 -9.620 -6.847 1.00 0.00 C ATOM 384 CD PRO A 28 -8.105 -8.996 -5.533 1.00 0.00 C ATOM 0 HA PRO A 28 -4.852 -8.836 -5.387 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -5.821 -9.787 -7.810 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -5.972 -10.743 -6.349 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -8.022 -8.984 -7.681 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -8.228 -10.578 -6.983 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -8.960 -8.328 -5.637 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -8.378 -9.750 -4.794 1.00 0.00 H new ATOM 392 N THR A 29 -4.161 -6.878 -6.610 1.00 0.00 N ATOM 393 CA THR A 29 -3.649 -5.769 -7.404 1.00 0.00 C ATOM 394 C THR A 29 -2.383 -6.167 -8.154 1.00 0.00 C ATOM 395 O THR A 29 -1.690 -7.108 -7.767 1.00 0.00 O ATOM 396 CB THR A 29 -3.347 -4.541 -6.525 1.00 0.00 C ATOM 397 OG1 THR A 29 -3.352 -3.353 -7.325 1.00 0.00 O ATOM 398 CG2 THR A 29 -1.999 -4.688 -5.835 1.00 0.00 C ATOM 0 H THR A 29 -3.557 -7.156 -5.836 1.00 0.00 H new ATOM 0 HA THR A 29 -4.427 -5.510 -8.122 1.00 0.00 H new ATOM 0 HB THR A 29 -4.122 -4.468 -5.762 1.00 0.00 H new ATOM 0 HG1 THR A 29 -3.801 -2.632 -6.837 1.00 0.00 H new ATOM 0 HG21 THR A 29 -1.807 -3.809 -5.220 1.00 0.00 H new ATOM 0 HG22 THR A 29 -2.008 -5.577 -5.205 1.00 0.00 H new ATOM 0 HG23 THR A 29 -1.215 -4.784 -6.586 1.00 0.00 H new ATOM 406 N PHE A 30 -2.086 -5.445 -9.229 1.00 0.00 N ATOM 407 CA PHE A 30 -0.902 -5.724 -10.034 1.00 0.00 C ATOM 408 C PHE A 30 0.249 -4.800 -9.646 1.00 0.00 C ATOM 409 O PHE A 30 0.129 -3.576 -9.716 1.00 0.00 O ATOM 410 CB PHE A 30 -1.222 -5.563 -11.522 1.00 0.00 C ATOM 411 CG PHE A 30 -2.098 -6.653 -12.068 1.00 0.00 C ATOM 412 CD1 PHE A 30 -1.621 -7.949 -12.188 1.00 0.00 C ATOM 413 CD2 PHE A 30 -3.398 -6.383 -12.463 1.00 0.00 C ATOM 414 CE1 PHE A 30 -2.425 -8.955 -12.690 1.00 0.00 C ATOM 415 CE2 PHE A 30 -4.207 -7.384 -12.966 1.00 0.00 C ATOM 416 CZ PHE A 30 -3.719 -8.672 -13.080 1.00 0.00 C ATOM 0 H PHE A 30 -2.648 -4.662 -9.563 1.00 0.00 H new ATOM 0 HA PHE A 30 -0.598 -6.753 -9.844 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -1.712 -4.602 -11.678 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -0.289 -5.541 -12.086 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -0.609 -8.175 -11.886 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -3.784 -5.378 -12.377 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -2.042 -9.961 -12.777 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -5.219 -7.160 -13.270 1.00 0.00 H new ATOM 0 HZ PHE A 30 -4.349 -9.456 -13.474 1.00 0.00 H new ATOM 426 N CYS A 31 1.364 -5.394 -9.237 1.00 0.00 N ATOM 427 CA CYS A 31 2.538 -4.627 -8.837 1.00 0.00 C ATOM 428 C CYS A 31 2.774 -3.458 -9.788 1.00 0.00 C ATOM 429 O CYS A 31 2.332 -3.481 -10.937 1.00 0.00 O ATOM 430 CB CYS A 31 3.774 -5.528 -8.801 1.00 0.00 C ATOM 431 SG CYS A 31 5.248 -4.738 -8.078 1.00 0.00 S ATOM 0 H CYS A 31 1.480 -6.405 -9.174 1.00 0.00 H new ATOM 0 HA CYS A 31 2.358 -4.229 -7.838 1.00 0.00 H new ATOM 0 HB2 CYS A 31 3.539 -6.426 -8.230 1.00 0.00 H new ATOM 0 HB3 CYS A 31 4.007 -5.848 -9.817 1.00 0.00 H new ATOM 0 HG CYS A 31 5.849 -5.580 -7.291 1.00 0.00 H new ATOM 436 N ASP A 32 3.473 -2.439 -9.302 1.00 0.00 N ATOM 437 CA ASP A 32 3.770 -1.261 -10.109 1.00 0.00 C ATOM 438 C ASP A 32 5.189 -1.326 -10.664 1.00 0.00 C ATOM 439 O ASP A 32 5.449 -0.890 -11.786 1.00 0.00 O ATOM 440 CB ASP A 32 3.591 0.011 -9.279 1.00 0.00 C ATOM 441 CG ASP A 32 3.166 1.198 -10.121 1.00 0.00 C ATOM 442 OD1 ASP A 32 2.403 0.995 -11.088 1.00 0.00 O ATOM 443 OD2 ASP A 32 3.597 2.329 -9.814 1.00 0.00 O ATOM 0 H ASP A 32 3.845 -2.404 -8.353 1.00 0.00 H new ATOM 0 HA ASP A 32 3.073 -1.240 -10.946 1.00 0.00 H new ATOM 0 HB2 ASP A 32 2.845 -0.166 -8.504 1.00 0.00 H new ATOM 0 HB3 ASP A 32 4.527 0.245 -8.773 1.00 0.00 H new ATOM 448 N HIS A 33 6.105 -1.872 -9.871 1.00 0.00 N ATOM 449 CA HIS A 33 7.499 -1.993 -10.282 1.00 0.00 C ATOM 450 C HIS A 33 7.659 -3.077 -11.345 1.00 0.00 C ATOM 451 O HIS A 33 7.889 -2.781 -12.518 1.00 0.00 O ATOM 452 CB HIS A 33 8.383 -2.311 -9.076 1.00 0.00 C ATOM 453 CG HIS A 33 9.843 -2.374 -9.404 1.00 0.00 C ATOM 454 ND1 HIS A 33 10.701 -1.309 -9.224 1.00 0.00 N ATOM 455 CD2 HIS A 33 10.597 -3.383 -9.901 1.00 0.00 C ATOM 456 CE1 HIS A 33 11.919 -1.660 -9.598 1.00 0.00 C ATOM 457 NE2 HIS A 33 11.883 -2.913 -10.012 1.00 0.00 N ATOM 0 H HIS A 33 5.907 -2.238 -8.940 1.00 0.00 H new ATOM 0 HA HIS A 33 7.810 -1.040 -10.709 1.00 0.00 H new ATOM 0 HB2 HIS A 33 8.224 -1.553 -8.309 1.00 0.00 H new ATOM 0 HB3 HIS A 33 8.073 -3.265 -8.650 1.00 0.00 H new ATOM 0 HD2 HIS A 33 10.252 -4.373 -10.162 1.00 0.00 H new ATOM 0 HE1 HIS A 33 12.795 -1.029 -9.570 1.00 0.00 H new ATOM 0 HE2 HIS A 33 12.681 -3.446 -10.358 1.00 0.00 H new ATOM 465 N CYS A 34 7.537 -4.332 -10.927 1.00 0.00 N ATOM 466 CA CYS A 34 7.669 -5.460 -11.841 1.00 0.00 C ATOM 467 C CYS A 34 6.375 -5.685 -12.618 1.00 0.00 C ATOM 468 O CYS A 34 6.399 -6.064 -13.788 1.00 0.00 O ATOM 469 CB CYS A 34 8.041 -6.728 -11.070 1.00 0.00 C ATOM 470 SG CYS A 34 6.712 -7.363 -9.999 1.00 0.00 S ATOM 0 H CYS A 34 7.347 -4.594 -9.960 1.00 0.00 H new ATOM 0 HA CYS A 34 8.463 -5.229 -12.551 1.00 0.00 H new ATOM 0 HB2 CYS A 34 8.321 -7.504 -11.782 1.00 0.00 H new ATOM 0 HB3 CYS A 34 8.920 -6.524 -10.458 1.00 0.00 H new ATOM 0 HG CYS A 34 6.231 -6.391 -9.282 1.00 0.00 H new ATOM 475 N GLY A 35 5.246 -5.447 -11.957 1.00 0.00 N ATOM 476 CA GLY A 35 3.958 -5.629 -12.601 1.00 0.00 C ATOM 477 C GLY A 35 3.230 -6.862 -12.103 1.00 0.00 C ATOM 478 O GLY A 35 1.999 -6.900 -12.086 1.00 0.00 O ATOM 0 H GLY A 35 5.200 -5.132 -10.988 1.00 0.00 H new ATOM 0 HA2 GLY A 35 3.339 -4.749 -12.424 1.00 0.00 H new ATOM 0 HA3 GLY A 35 4.102 -5.706 -13.679 1.00 0.00 H new ATOM 482 N SER A 36 3.991 -7.873 -11.697 1.00 0.00 N ATOM 483 CA SER A 36 3.411 -9.116 -11.202 1.00 0.00 C ATOM 484 C SER A 36 2.337 -8.835 -10.155 1.00 0.00 C ATOM 485 O SER A 36 2.406 -7.843 -9.429 1.00 0.00 O ATOM 486 CB SER A 36 4.500 -10.009 -10.605 1.00 0.00 C ATOM 487 OG SER A 36 5.460 -10.367 -11.584 1.00 0.00 O ATOM 0 H SER A 36 5.011 -7.856 -11.701 1.00 0.00 H new ATOM 0 HA SER A 36 2.948 -9.633 -12.043 1.00 0.00 H new ATOM 0 HB2 SER A 36 4.991 -9.488 -9.783 1.00 0.00 H new ATOM 0 HB3 SER A 36 4.048 -10.909 -10.188 1.00 0.00 H new ATOM 0 HG SER A 36 6.146 -10.936 -11.177 1.00 0.00 H new ATOM 493 N LEU A 37 1.345 -9.715 -10.084 1.00 0.00 N ATOM 494 CA LEU A 37 0.254 -9.563 -9.126 1.00 0.00 C ATOM 495 C LEU A 37 0.728 -9.871 -7.710 1.00 0.00 C ATOM 496 O LEU A 37 1.645 -10.669 -7.509 1.00 0.00 O ATOM 497 CB LEU A 37 -0.910 -10.483 -9.499 1.00 0.00 C ATOM 498 CG LEU A 37 -2.174 -10.343 -8.650 1.00 0.00 C ATOM 499 CD1 LEU A 37 -3.114 -9.314 -9.258 1.00 0.00 C ATOM 500 CD2 LEU A 37 -2.872 -11.688 -8.507 1.00 0.00 C ATOM 0 H LEU A 37 1.273 -10.541 -10.678 1.00 0.00 H new ATOM 0 HA LEU A 37 -0.085 -8.528 -9.159 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -1.174 -10.299 -10.540 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -0.566 -11.515 -9.435 1.00 0.00 H new ATOM 0 HG LEU A 37 -1.886 -9.999 -7.657 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -4.008 -9.228 -8.640 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -2.613 -8.347 -9.307 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -3.396 -9.628 -10.263 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -3.769 -11.569 -7.900 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -3.148 -12.061 -9.493 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -2.199 -12.398 -8.025 1.00 0.00 H new ATOM 512 N LEU A 38 0.095 -9.236 -6.729 1.00 0.00 N ATOM 513 CA LEU A 38 0.450 -9.444 -5.329 1.00 0.00 C ATOM 514 C LEU A 38 -0.446 -10.502 -4.692 1.00 0.00 C ATOM 515 O LEU A 38 -1.620 -10.253 -4.419 1.00 0.00 O ATOM 516 CB LEU A 38 0.337 -8.130 -4.554 1.00 0.00 C ATOM 517 CG LEU A 38 1.284 -7.011 -4.989 1.00 0.00 C ATOM 518 CD1 LEU A 38 0.885 -5.693 -4.343 1.00 0.00 C ATOM 519 CD2 LEU A 38 2.722 -7.364 -4.640 1.00 0.00 C ATOM 0 H LEU A 38 -0.666 -8.573 -6.877 1.00 0.00 H new ATOM 0 HA LEU A 38 1.481 -9.795 -5.289 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -0.687 -7.767 -4.641 1.00 0.00 H new ATOM 0 HB3 LEU A 38 0.513 -8.338 -3.498 1.00 0.00 H new ATOM 0 HG LEU A 38 1.211 -6.899 -6.071 1.00 0.00 H new ATOM 0 HD11 LEU A 38 1.570 -4.908 -4.664 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -0.130 -5.433 -4.643 1.00 0.00 H new ATOM 0 HD13 LEU A 38 0.929 -5.791 -3.258 1.00 0.00 H new ATOM 0 HD21 LEU A 38 3.382 -6.556 -4.957 1.00 0.00 H new ATOM 0 HD22 LEU A 38 2.811 -7.504 -3.563 1.00 0.00 H new ATOM 0 HD23 LEU A 38 3.005 -8.285 -5.150 1.00 0.00 H new ATOM 531 N TYR A 39 0.118 -11.682 -4.457 1.00 0.00 N ATOM 532 CA TYR A 39 -0.629 -12.778 -3.851 1.00 0.00 C ATOM 533 C TYR A 39 -0.324 -12.888 -2.361 1.00 0.00 C ATOM 534 O TYR A 39 0.548 -12.193 -1.841 1.00 0.00 O ATOM 535 CB TYR A 39 -0.295 -14.097 -4.550 1.00 0.00 C ATOM 536 CG TYR A 39 -1.157 -14.376 -5.761 1.00 0.00 C ATOM 537 CD1 TYR A 39 -2.416 -14.950 -5.625 1.00 0.00 C ATOM 538 CD2 TYR A 39 -0.713 -14.067 -7.040 1.00 0.00 C ATOM 539 CE1 TYR A 39 -3.206 -15.207 -6.728 1.00 0.00 C ATOM 540 CE2 TYR A 39 -1.498 -14.320 -8.149 1.00 0.00 C ATOM 541 CZ TYR A 39 -2.743 -14.890 -7.988 1.00 0.00 C ATOM 542 OH TYR A 39 -3.527 -15.144 -9.090 1.00 0.00 O ATOM 0 H TYR A 39 1.089 -11.904 -4.677 1.00 0.00 H new ATOM 0 HA TYR A 39 -1.692 -12.569 -3.970 1.00 0.00 H new ATOM 0 HB2 TYR A 39 0.751 -14.082 -4.855 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -0.408 -14.915 -3.838 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -2.782 -15.199 -4.640 1.00 0.00 H new ATOM 0 HD2 TYR A 39 0.262 -13.621 -7.170 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -4.181 -15.654 -6.605 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -1.138 -14.072 -9.137 1.00 0.00 H new ATOM 0 HH TYR A 39 -3.054 -14.861 -9.900 1.00 0.00 H new ATOM 552 N GLY A 40 -1.050 -13.768 -1.678 1.00 0.00 N ATOM 553 CA GLY A 40 -0.843 -13.954 -0.253 1.00 0.00 C ATOM 554 C GLY A 40 -2.082 -13.633 0.560 1.00 0.00 C ATOM 555 O GLY A 40 -2.986 -12.947 0.082 1.00 0.00 O ATOM 0 H GLY A 40 -1.778 -14.355 -2.086 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -0.545 -14.985 -0.064 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -0.021 -13.319 0.077 1.00 0.00 H new ATOM 559 N LEU A 41 -2.125 -14.131 1.790 1.00 0.00 N ATOM 560 CA LEU A 41 -3.263 -13.895 2.672 1.00 0.00 C ATOM 561 C LEU A 41 -3.004 -12.703 3.588 1.00 0.00 C ATOM 562 O LEU A 41 -3.885 -11.869 3.801 1.00 0.00 O ATOM 563 CB LEU A 41 -3.552 -15.143 3.508 1.00 0.00 C ATOM 564 CG LEU A 41 -4.279 -16.280 2.789 1.00 0.00 C ATOM 565 CD1 LEU A 41 -5.639 -15.815 2.293 1.00 0.00 C ATOM 566 CD2 LEU A 41 -3.438 -16.803 1.633 1.00 0.00 C ATOM 0 H LEU A 41 -1.385 -14.701 2.200 1.00 0.00 H new ATOM 0 HA LEU A 41 -4.132 -13.671 2.053 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -2.606 -15.527 3.889 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -4.147 -14.847 4.372 1.00 0.00 H new ATOM 0 HG LEU A 41 -4.433 -17.093 3.498 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -6.141 -16.638 1.784 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -6.243 -15.489 3.140 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -5.509 -14.984 1.599 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -3.970 -17.612 1.132 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -3.253 -15.996 0.923 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -2.487 -17.176 2.014 1.00 0.00 H new ATOM 578 N ILE A 42 -1.791 -12.629 4.125 1.00 0.00 N ATOM 579 CA ILE A 42 -1.416 -11.537 5.015 1.00 0.00 C ATOM 580 C ILE A 42 -0.001 -11.050 4.722 1.00 0.00 C ATOM 581 O ILE A 42 0.883 -11.841 4.391 1.00 0.00 O ATOM 582 CB ILE A 42 -1.506 -11.960 6.493 1.00 0.00 C ATOM 583 CG1 ILE A 42 -1.201 -10.771 7.406 1.00 0.00 C ATOM 584 CG2 ILE A 42 -0.549 -13.109 6.774 1.00 0.00 C ATOM 585 CD1 ILE A 42 -1.609 -10.993 8.845 1.00 0.00 C ATOM 0 H ILE A 42 -1.051 -13.312 3.960 1.00 0.00 H new ATOM 0 HA ILE A 42 -2.121 -10.726 4.834 1.00 0.00 H new ATOM 0 HB ILE A 42 -2.521 -12.300 6.697 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -0.132 -10.559 7.369 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -1.714 -9.889 7.023 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -0.624 -13.397 7.823 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -0.808 -13.960 6.145 1.00 0.00 H new ATOM 0 HG23 ILE A 42 0.472 -12.794 6.556 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -1.363 -10.109 9.434 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -2.683 -11.174 8.895 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -1.076 -11.856 9.245 1.00 0.00 H new ATOM 597 N HIS A 43 0.206 -9.743 4.847 1.00 0.00 N ATOM 598 CA HIS A 43 1.516 -9.150 4.597 1.00 0.00 C ATOM 599 C HIS A 43 2.049 -9.566 3.230 1.00 0.00 C ATOM 600 O HIS A 43 3.173 -10.053 3.115 1.00 0.00 O ATOM 601 CB HIS A 43 2.502 -9.563 5.690 1.00 0.00 C ATOM 602 CG HIS A 43 1.960 -9.405 7.077 1.00 0.00 C ATOM 603 ND1 HIS A 43 2.081 -10.378 8.047 1.00 0.00 N ATOM 604 CD2 HIS A 43 1.294 -8.379 7.656 1.00 0.00 C ATOM 605 CE1 HIS A 43 1.510 -9.957 9.162 1.00 0.00 C ATOM 606 NE2 HIS A 43 1.025 -8.747 8.951 1.00 0.00 N ATOM 0 H HIS A 43 -0.515 -9.075 5.119 1.00 0.00 H new ATOM 0 HA HIS A 43 1.405 -8.066 4.609 1.00 0.00 H new ATOM 0 HB2 HIS A 43 2.787 -10.604 5.537 1.00 0.00 H new ATOM 0 HB3 HIS A 43 3.409 -8.967 5.593 1.00 0.00 H new ATOM 0 HD2 HIS A 43 1.024 -7.444 7.187 1.00 0.00 H new ATOM 0 HE1 HIS A 43 1.450 -10.509 10.088 1.00 0.00 H new ATOM 0 HE2 HIS A 43 0.531 -8.178 9.638 1.00 0.00 H new ATOM 614 N GLN A 44 1.234 -9.372 2.198 1.00 0.00 N ATOM 615 CA GLN A 44 1.625 -9.729 0.839 1.00 0.00 C ATOM 616 C GLN A 44 2.729 -8.808 0.331 1.00 0.00 C ATOM 617 O GLN A 44 3.804 -9.266 -0.056 1.00 0.00 O ATOM 618 CB GLN A 44 0.416 -9.660 -0.096 1.00 0.00 C ATOM 619 CG GLN A 44 -0.803 -10.401 0.429 1.00 0.00 C ATOM 620 CD GLN A 44 -2.106 -9.789 -0.044 1.00 0.00 C ATOM 621 OE1 GLN A 44 -2.172 -9.195 -1.120 1.00 0.00 O ATOM 622 NE2 GLN A 44 -3.154 -9.932 0.760 1.00 0.00 N ATOM 0 H GLN A 44 0.300 -8.970 2.277 1.00 0.00 H new ATOM 0 HA GLN A 44 2.007 -10.750 0.853 1.00 0.00 H new ATOM 0 HB2 GLN A 44 0.153 -8.615 -0.259 1.00 0.00 H new ATOM 0 HB3 GLN A 44 0.693 -10.074 -1.065 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -0.757 -11.442 0.108 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -0.781 -10.402 1.519 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -3.055 -10.432 1.643 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -4.058 -9.542 0.494 1.00 0.00 H new ATOM 631 N GLY A 45 2.456 -7.507 0.333 1.00 0.00 N ATOM 632 CA GLY A 45 3.437 -6.542 -0.130 1.00 0.00 C ATOM 633 C GLY A 45 3.518 -5.322 0.765 1.00 0.00 C ATOM 634 O GLY A 45 3.351 -5.423 1.980 1.00 0.00 O ATOM 0 H GLY A 45 1.573 -7.104 0.647 1.00 0.00 H new ATOM 0 HA2 GLY A 45 4.416 -7.019 -0.178 1.00 0.00 H new ATOM 0 HA3 GLY A 45 3.184 -6.229 -1.143 1.00 0.00 H new ATOM 638 N MET A 46 3.776 -4.165 0.163 1.00 0.00 N ATOM 639 CA MET A 46 3.880 -2.920 0.915 1.00 0.00 C ATOM 640 C MET A 46 3.111 -1.800 0.221 1.00 0.00 C ATOM 641 O MET A 46 2.904 -1.834 -0.993 1.00 0.00 O ATOM 642 CB MET A 46 5.347 -2.520 1.082 1.00 0.00 C ATOM 643 CG MET A 46 6.246 -3.672 1.502 1.00 0.00 C ATOM 644 SD MET A 46 7.766 -3.112 2.294 1.00 0.00 S ATOM 645 CE MET A 46 7.165 -2.706 3.932 1.00 0.00 C ATOM 0 H MET A 46 3.917 -4.064 -0.842 1.00 0.00 H new ATOM 0 HA MET A 46 3.442 -3.082 1.900 1.00 0.00 H new ATOM 0 HB2 MET A 46 5.713 -2.109 0.141 1.00 0.00 H new ATOM 0 HB3 MET A 46 5.416 -1.726 1.825 1.00 0.00 H new ATOM 0 HG2 MET A 46 5.702 -4.322 2.187 1.00 0.00 H new ATOM 0 HG3 MET A 46 6.496 -4.271 0.626 1.00 0.00 H new ATOM 0 HE1 MET A 46 8.010 -2.584 4.610 1.00 0.00 H new ATOM 0 HE2 MET A 46 6.596 -1.777 3.891 1.00 0.00 H new ATOM 0 HE3 MET A 46 6.523 -3.509 4.293 1.00 0.00 H new ATOM 655 N LYS A 47 2.690 -0.807 0.997 1.00 0.00 N ATOM 656 CA LYS A 47 1.946 0.324 0.457 1.00 0.00 C ATOM 657 C LYS A 47 2.479 1.641 1.012 1.00 0.00 C ATOM 658 O LYS A 47 2.399 1.898 2.214 1.00 0.00 O ATOM 659 CB LYS A 47 0.457 0.185 0.786 1.00 0.00 C ATOM 660 CG LYS A 47 -0.396 1.312 0.229 1.00 0.00 C ATOM 661 CD LYS A 47 -1.041 0.923 -1.091 1.00 0.00 C ATOM 662 CE LYS A 47 -2.496 0.522 -0.903 1.00 0.00 C ATOM 663 NZ LYS A 47 -2.624 -0.831 -0.294 1.00 0.00 N ATOM 0 H LYS A 47 2.852 -0.763 2.003 1.00 0.00 H new ATOM 0 HA LYS A 47 2.074 0.328 -0.625 1.00 0.00 H new ATOM 0 HB2 LYS A 47 0.093 -0.764 0.392 1.00 0.00 H new ATOM 0 HB3 LYS A 47 0.334 0.148 1.868 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -1.170 1.574 0.950 1.00 0.00 H new ATOM 0 HG3 LYS A 47 0.220 2.200 0.086 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -0.980 1.759 -1.787 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -0.489 0.096 -1.537 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -2.996 1.254 -0.269 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -3.004 0.536 -1.867 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -3.629 -1.089 -0.229 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -2.126 -1.526 -0.885 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -2.206 -0.824 0.658 1.00 0.00 H new ATOM 677 N CYS A 48 3.021 2.473 0.130 1.00 0.00 N ATOM 678 CA CYS A 48 3.567 3.765 0.530 1.00 0.00 C ATOM 679 C CYS A 48 2.522 4.589 1.277 1.00 0.00 C ATOM 680 O CYS A 48 1.340 4.243 1.294 1.00 0.00 O ATOM 681 CB CYS A 48 4.060 4.536 -0.695 1.00 0.00 C ATOM 682 SG CYS A 48 5.346 5.773 -0.327 1.00 0.00 S ATOM 0 H CYS A 48 3.094 2.276 -0.868 1.00 0.00 H new ATOM 0 HA CYS A 48 4.408 3.584 1.199 1.00 0.00 H new ATOM 0 HB2 CYS A 48 4.451 3.827 -1.424 1.00 0.00 H new ATOM 0 HB3 CYS A 48 3.212 5.037 -1.161 1.00 0.00 H new ATOM 0 HG CYS A 48 6.311 5.667 -1.192 1.00 0.00 H new ATOM 687 N ASP A 49 2.965 5.679 1.892 1.00 0.00 N ATOM 688 CA ASP A 49 2.069 6.554 2.639 1.00 0.00 C ATOM 689 C ASP A 49 1.819 7.853 1.879 1.00 0.00 C ATOM 690 O ASP A 49 0.764 8.473 2.017 1.00 0.00 O ATOM 691 CB ASP A 49 2.653 6.860 4.019 1.00 0.00 C ATOM 692 CG ASP A 49 1.678 7.605 4.909 1.00 0.00 C ATOM 693 OD1 ASP A 49 0.455 7.421 4.733 1.00 0.00 O ATOM 694 OD2 ASP A 49 2.137 8.373 5.780 1.00 0.00 O ATOM 0 H ASP A 49 3.940 5.978 1.888 1.00 0.00 H new ATOM 0 HA ASP A 49 1.117 6.038 2.763 1.00 0.00 H new ATOM 0 HB2 ASP A 49 2.942 5.927 4.503 1.00 0.00 H new ATOM 0 HB3 ASP A 49 3.560 7.453 3.903 1.00 0.00 H new ATOM 699 N THR A 50 2.797 8.261 1.077 1.00 0.00 N ATOM 700 CA THR A 50 2.685 9.487 0.297 1.00 0.00 C ATOM 701 C THR A 50 2.183 9.198 -1.113 1.00 0.00 C ATOM 702 O THR A 50 1.374 9.946 -1.661 1.00 0.00 O ATOM 703 CB THR A 50 4.036 10.222 0.209 1.00 0.00 C ATOM 704 OG1 THR A 50 3.930 11.336 -0.685 1.00 0.00 O ATOM 705 CG2 THR A 50 5.133 9.283 -0.270 1.00 0.00 C ATOM 0 H THR A 50 3.676 7.760 0.951 1.00 0.00 H new ATOM 0 HA THR A 50 1.966 10.124 0.812 1.00 0.00 H new ATOM 0 HB THR A 50 4.296 10.580 1.205 1.00 0.00 H new ATOM 0 HG1 THR A 50 4.792 11.799 -0.734 1.00 0.00 H new ATOM 0 HG21 THR A 50 6.077 9.824 -0.324 1.00 0.00 H new ATOM 0 HG22 THR A 50 5.231 8.452 0.428 1.00 0.00 H new ATOM 0 HG23 THR A 50 4.878 8.899 -1.258 1.00 0.00 H new ATOM 713 N CYS A 51 2.668 8.106 -1.696 1.00 0.00 N ATOM 714 CA CYS A 51 2.269 7.717 -3.043 1.00 0.00 C ATOM 715 C CYS A 51 1.393 6.468 -3.011 1.00 0.00 C ATOM 716 O CYS A 51 0.833 6.064 -4.031 1.00 0.00 O ATOM 717 CB CYS A 51 3.504 7.465 -3.911 1.00 0.00 C ATOM 718 SG CYS A 51 4.249 5.818 -3.682 1.00 0.00 S ATOM 0 H CYS A 51 3.338 7.475 -1.256 1.00 0.00 H new ATOM 0 HA CYS A 51 1.691 8.534 -3.474 1.00 0.00 H new ATOM 0 HB2 CYS A 51 3.229 7.585 -4.959 1.00 0.00 H new ATOM 0 HB3 CYS A 51 4.253 8.225 -3.688 1.00 0.00 H new ATOM 0 HG CYS A 51 4.855 5.772 -2.533 1.00 0.00 H new ATOM 723 N ASP A 52 1.278 5.863 -1.835 1.00 0.00 N ATOM 724 CA ASP A 52 0.469 4.661 -1.669 1.00 0.00 C ATOM 725 C ASP A 52 0.606 3.742 -2.879 1.00 0.00 C ATOM 726 O ASP A 52 -0.387 3.366 -3.500 1.00 0.00 O ATOM 727 CB ASP A 52 -0.999 5.034 -1.460 1.00 0.00 C ATOM 728 CG ASP A 52 -1.554 5.864 -2.600 1.00 0.00 C ATOM 729 OD1 ASP A 52 -1.951 5.274 -3.627 1.00 0.00 O ATOM 730 OD2 ASP A 52 -1.591 7.105 -2.466 1.00 0.00 O ATOM 0 H ASP A 52 1.735 6.185 -0.982 1.00 0.00 H new ATOM 0 HA ASP A 52 0.830 4.129 -0.789 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -1.590 4.124 -1.355 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -1.100 5.589 -0.527 1.00 0.00 H new ATOM 735 N MET A 53 1.844 3.386 -3.208 1.00 0.00 N ATOM 736 CA MET A 53 2.110 2.511 -4.343 1.00 0.00 C ATOM 737 C MET A 53 2.157 1.050 -3.906 1.00 0.00 C ATOM 738 O MET A 53 2.714 0.724 -2.858 1.00 0.00 O ATOM 739 CB MET A 53 3.431 2.897 -5.013 1.00 0.00 C ATOM 740 CG MET A 53 3.677 2.179 -6.330 1.00 0.00 C ATOM 741 SD MET A 53 5.103 2.830 -7.220 1.00 0.00 S ATOM 742 CE MET A 53 6.396 1.739 -6.632 1.00 0.00 C ATOM 0 H MET A 53 2.678 3.690 -2.705 1.00 0.00 H new ATOM 0 HA MET A 53 1.298 2.631 -5.060 1.00 0.00 H new ATOM 0 HB2 MET A 53 3.439 3.973 -5.188 1.00 0.00 H new ATOM 0 HB3 MET A 53 4.252 2.679 -4.331 1.00 0.00 H new ATOM 0 HG2 MET A 53 3.828 1.117 -6.138 1.00 0.00 H new ATOM 0 HG3 MET A 53 2.791 2.267 -6.958 1.00 0.00 H new ATOM 0 HE1 MET A 53 7.350 2.266 -6.644 1.00 0.00 H new ATOM 0 HE2 MET A 53 6.170 1.422 -5.614 1.00 0.00 H new ATOM 0 HE3 MET A 53 6.456 0.864 -7.279 1.00 0.00 H new ATOM 752 N ASN A 54 1.568 0.176 -4.714 1.00 0.00 N ATOM 753 CA ASN A 54 1.542 -1.250 -4.409 1.00 0.00 C ATOM 754 C ASN A 54 2.752 -1.957 -5.011 1.00 0.00 C ATOM 755 O ASN A 54 2.928 -1.984 -6.229 1.00 0.00 O ATOM 756 CB ASN A 54 0.253 -1.883 -4.939 1.00 0.00 C ATOM 757 CG ASN A 54 -0.975 -1.055 -4.611 1.00 0.00 C ATOM 758 OD1 ASN A 54 -0.937 -0.187 -3.739 1.00 0.00 O ATOM 759 ND2 ASN A 54 -2.072 -1.320 -5.310 1.00 0.00 N ATOM 0 H ASN A 54 1.102 0.430 -5.585 1.00 0.00 H new ATOM 0 HA ASN A 54 1.577 -1.365 -3.326 1.00 0.00 H new ATOM 0 HB2 ASN A 54 0.328 -2.004 -6.020 1.00 0.00 H new ATOM 0 HB3 ASN A 54 0.140 -2.880 -4.514 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -2.929 -0.795 -5.133 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -2.058 -2.049 -6.024 1.00 0.00 H new ATOM 766 N VAL A 55 3.586 -2.530 -4.147 1.00 0.00 N ATOM 767 CA VAL A 55 4.779 -3.239 -4.592 1.00 0.00 C ATOM 768 C VAL A 55 5.110 -4.397 -3.658 1.00 0.00 C ATOM 769 O VAL A 55 4.798 -4.358 -2.467 1.00 0.00 O ATOM 770 CB VAL A 55 5.994 -2.296 -4.674 1.00 0.00 C ATOM 771 CG1 VAL A 55 5.749 -1.196 -5.696 1.00 0.00 C ATOM 772 CG2 VAL A 55 6.303 -1.705 -3.306 1.00 0.00 C ATOM 0 H VAL A 55 3.456 -2.516 -3.135 1.00 0.00 H new ATOM 0 HA VAL A 55 4.563 -3.629 -5.587 1.00 0.00 H new ATOM 0 HB VAL A 55 6.859 -2.874 -4.999 1.00 0.00 H new ATOM 0 HG11 VAL A 55 6.618 -0.540 -5.740 1.00 0.00 H new ATOM 0 HG12 VAL A 55 5.581 -1.641 -6.677 1.00 0.00 H new ATOM 0 HG13 VAL A 55 4.872 -0.618 -5.405 1.00 0.00 H new ATOM 0 HG21 VAL A 55 7.164 -1.041 -3.382 1.00 0.00 H new ATOM 0 HG22 VAL A 55 5.441 -1.141 -2.950 1.00 0.00 H new ATOM 0 HG23 VAL A 55 6.526 -2.509 -2.604 1.00 0.00 H new ATOM 782 N HIS A 56 5.746 -5.429 -4.205 1.00 0.00 N ATOM 783 CA HIS A 56 6.121 -6.599 -3.421 1.00 0.00 C ATOM 784 C HIS A 56 7.103 -6.221 -2.316 1.00 0.00 C ATOM 785 O HIS A 56 7.847 -5.248 -2.439 1.00 0.00 O ATOM 786 CB HIS A 56 6.738 -7.668 -4.323 1.00 0.00 C ATOM 787 CG HIS A 56 5.761 -8.283 -5.277 1.00 0.00 C ATOM 788 ND1 HIS A 56 5.552 -7.804 -6.553 1.00 0.00 N ATOM 789 CD2 HIS A 56 4.935 -9.347 -5.136 1.00 0.00 C ATOM 790 CE1 HIS A 56 4.638 -8.545 -7.155 1.00 0.00 C ATOM 791 NE2 HIS A 56 4.248 -9.488 -6.316 1.00 0.00 N ATOM 0 H HIS A 56 6.012 -5.478 -5.188 1.00 0.00 H new ATOM 0 HA HIS A 56 5.219 -7.000 -2.960 1.00 0.00 H new ATOM 0 HB2 HIS A 56 7.557 -7.225 -4.890 1.00 0.00 H new ATOM 0 HB3 HIS A 56 7.169 -8.452 -3.701 1.00 0.00 H new ATOM 0 HD2 HIS A 56 4.835 -9.969 -4.259 1.00 0.00 H new ATOM 0 HE1 HIS A 56 4.272 -8.404 -8.161 1.00 0.00 H new ATOM 0 HE2 HIS A 56 3.550 -10.205 -6.513 1.00 0.00 H new ATOM 799 N LYS A 57 7.099 -6.995 -1.236 1.00 0.00 N ATOM 800 CA LYS A 57 7.989 -6.743 -0.109 1.00 0.00 C ATOM 801 C LYS A 57 9.447 -6.740 -0.557 1.00 0.00 C ATOM 802 O LYS A 57 10.289 -6.076 0.046 1.00 0.00 O ATOM 803 CB LYS A 57 7.780 -7.799 0.979 1.00 0.00 C ATOM 804 CG LYS A 57 6.738 -7.409 2.012 1.00 0.00 C ATOM 805 CD LYS A 57 7.300 -6.431 3.030 1.00 0.00 C ATOM 806 CE LYS A 57 7.906 -7.155 4.223 1.00 0.00 C ATOM 807 NZ LYS A 57 8.008 -6.270 5.416 1.00 0.00 N ATOM 0 H LYS A 57 6.488 -7.803 -1.117 1.00 0.00 H new ATOM 0 HA LYS A 57 7.750 -5.760 0.297 1.00 0.00 H new ATOM 0 HB2 LYS A 57 7.482 -8.737 0.511 1.00 0.00 H new ATOM 0 HB3 LYS A 57 8.729 -7.982 1.483 1.00 0.00 H new ATOM 0 HG2 LYS A 57 5.879 -6.962 1.512 1.00 0.00 H new ATOM 0 HG3 LYS A 57 6.380 -8.302 2.524 1.00 0.00 H new ATOM 0 HD2 LYS A 57 8.059 -5.808 2.557 1.00 0.00 H new ATOM 0 HD3 LYS A 57 6.508 -5.764 3.371 1.00 0.00 H new ATOM 0 HE2 LYS A 57 7.297 -8.025 4.467 1.00 0.00 H new ATOM 0 HE3 LYS A 57 8.897 -7.524 3.959 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 8.859 -6.518 5.960 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 8.070 -5.278 5.108 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 7.166 -6.395 6.014 1.00 0.00 H new ATOM 821 N GLN A 58 9.736 -7.486 -1.619 1.00 0.00 N ATOM 822 CA GLN A 58 11.093 -7.568 -2.147 1.00 0.00 C ATOM 823 C GLN A 58 11.333 -6.491 -3.200 1.00 0.00 C ATOM 824 O GLN A 58 12.429 -5.939 -3.300 1.00 0.00 O ATOM 825 CB GLN A 58 11.345 -8.951 -2.749 1.00 0.00 C ATOM 826 CG GLN A 58 10.613 -9.188 -4.060 1.00 0.00 C ATOM 827 CD GLN A 58 10.968 -10.517 -4.695 1.00 0.00 C ATOM 828 OE1 GLN A 58 11.608 -10.565 -5.746 1.00 0.00 O ATOM 829 NE2 GLN A 58 10.554 -11.607 -4.059 1.00 0.00 N ATOM 0 H GLN A 58 9.050 -8.041 -2.130 1.00 0.00 H new ATOM 0 HA GLN A 58 11.788 -7.406 -1.323 1.00 0.00 H new ATOM 0 HB2 GLN A 58 12.415 -9.077 -2.912 1.00 0.00 H new ATOM 0 HB3 GLN A 58 11.041 -9.712 -2.030 1.00 0.00 H new ATOM 0 HG2 GLN A 58 9.538 -9.150 -3.883 1.00 0.00 H new ATOM 0 HG3 GLN A 58 10.851 -8.383 -4.755 1.00 0.00 H new ATOM 0 HE21 GLN A 58 10.026 -11.521 -3.190 1.00 0.00 H new ATOM 0 HE22 GLN A 58 10.764 -12.530 -4.439 1.00 0.00 H new ATOM 838 N CYS A 59 10.301 -6.196 -3.984 1.00 0.00 N ATOM 839 CA CYS A 59 10.400 -5.186 -5.030 1.00 0.00 C ATOM 840 C CYS A 59 10.851 -3.847 -4.453 1.00 0.00 C ATOM 841 O CYS A 59 11.525 -3.065 -5.124 1.00 0.00 O ATOM 842 CB CYS A 59 9.053 -5.021 -5.737 1.00 0.00 C ATOM 843 SG CYS A 59 8.818 -6.134 -7.160 1.00 0.00 S ATOM 0 H CYS A 59 9.387 -6.643 -3.914 1.00 0.00 H new ATOM 0 HA CYS A 59 11.145 -5.519 -5.753 1.00 0.00 H new ATOM 0 HB2 CYS A 59 8.253 -5.195 -5.017 1.00 0.00 H new ATOM 0 HB3 CYS A 59 8.957 -3.990 -6.076 1.00 0.00 H new ATOM 0 HG CYS A 59 7.681 -6.753 -7.043 1.00 0.00 H new ATOM 848 N VAL A 60 10.475 -3.590 -3.204 1.00 0.00 N ATOM 849 CA VAL A 60 10.842 -2.347 -2.536 1.00 0.00 C ATOM 850 C VAL A 60 12.349 -2.123 -2.582 1.00 0.00 C ATOM 851 O VAL A 60 12.817 -0.984 -2.591 1.00 0.00 O ATOM 852 CB VAL A 60 10.378 -2.342 -1.067 1.00 0.00 C ATOM 853 CG1 VAL A 60 8.909 -2.726 -0.970 1.00 0.00 C ATOM 854 CG2 VAL A 60 11.239 -3.279 -0.233 1.00 0.00 C ATOM 0 H VAL A 60 9.917 -4.226 -2.635 1.00 0.00 H new ATOM 0 HA VAL A 60 10.341 -1.540 -3.071 1.00 0.00 H new ATOM 0 HB VAL A 60 10.492 -1.333 -0.671 1.00 0.00 H new ATOM 0 HG11 VAL A 60 8.599 -2.717 0.075 1.00 0.00 H new ATOM 0 HG12 VAL A 60 8.308 -2.012 -1.533 1.00 0.00 H new ATOM 0 HG13 VAL A 60 8.766 -3.725 -1.382 1.00 0.00 H new ATOM 0 HG21 VAL A 60 10.897 -3.263 0.802 1.00 0.00 H new ATOM 0 HG22 VAL A 60 11.159 -4.293 -0.626 1.00 0.00 H new ATOM 0 HG23 VAL A 60 12.278 -2.954 -0.277 1.00 0.00 H new ATOM 864 N ILE A 61 13.104 -3.216 -2.612 1.00 0.00 N ATOM 865 CA ILE A 61 14.559 -3.138 -2.659 1.00 0.00 C ATOM 866 C ILE A 61 15.034 -2.533 -3.975 1.00 0.00 C ATOM 867 O ILE A 61 16.071 -1.872 -4.028 1.00 0.00 O ATOM 868 CB ILE A 61 15.203 -4.525 -2.481 1.00 0.00 C ATOM 869 CG1 ILE A 61 16.602 -4.388 -1.877 1.00 0.00 C ATOM 870 CG2 ILE A 61 15.265 -5.255 -3.815 1.00 0.00 C ATOM 871 CD1 ILE A 61 17.128 -5.672 -1.274 1.00 0.00 C ATOM 0 H ILE A 61 12.732 -4.166 -2.605 1.00 0.00 H new ATOM 0 HA ILE A 61 14.868 -2.496 -1.834 1.00 0.00 H new ATOM 0 HB ILE A 61 14.588 -5.110 -1.797 1.00 0.00 H new ATOM 0 HG12 ILE A 61 17.292 -4.050 -2.651 1.00 0.00 H new ATOM 0 HG13 ILE A 61 16.583 -3.616 -1.108 1.00 0.00 H new ATOM 0 HG21 ILE A 61 15.723 -6.234 -3.673 1.00 0.00 H new ATOM 0 HG22 ILE A 61 14.256 -5.380 -4.209 1.00 0.00 H new ATOM 0 HG23 ILE A 61 15.860 -4.675 -4.520 1.00 0.00 H new ATOM 0 HD11 ILE A 61 18.124 -5.501 -0.865 1.00 0.00 H new ATOM 0 HD12 ILE A 61 16.460 -6.000 -0.478 1.00 0.00 H new ATOM 0 HD13 ILE A 61 17.180 -6.441 -2.044 1.00 0.00 H new ATOM 883 N ASN A 62 14.269 -2.764 -5.037 1.00 0.00 N ATOM 884 CA ASN A 62 14.611 -2.241 -6.355 1.00 0.00 C ATOM 885 C ASN A 62 14.225 -0.770 -6.473 1.00 0.00 C ATOM 886 O ASN A 62 14.991 0.045 -6.989 1.00 0.00 O ATOM 887 CB ASN A 62 13.911 -3.053 -7.446 1.00 0.00 C ATOM 888 CG ASN A 62 14.301 -4.518 -7.416 1.00 0.00 C ATOM 889 OD1 ASN A 62 15.129 -4.968 -8.208 1.00 0.00 O ATOM 890 ND2 ASN A 62 13.703 -5.270 -6.500 1.00 0.00 N ATOM 0 H ASN A 62 13.408 -3.310 -5.011 1.00 0.00 H new ATOM 0 HA ASN A 62 15.690 -2.327 -6.484 1.00 0.00 H new ATOM 0 HB2 ASN A 62 12.831 -2.965 -7.325 1.00 0.00 H new ATOM 0 HB3 ASN A 62 14.157 -2.634 -8.422 1.00 0.00 H new ATOM 0 HD21 ASN A 62 13.924 -6.263 -6.432 1.00 0.00 H new ATOM 0 HD22 ASN A 62 13.023 -4.854 -5.864 1.00 0.00 H new ATOM 897 N VAL A 63 13.032 -0.436 -5.992 1.00 0.00 N ATOM 898 CA VAL A 63 12.544 0.937 -6.042 1.00 0.00 C ATOM 899 C VAL A 63 13.600 1.914 -5.537 1.00 0.00 C ATOM 900 O VAL A 63 14.259 1.686 -4.522 1.00 0.00 O ATOM 901 CB VAL A 63 11.261 1.108 -5.206 1.00 0.00 C ATOM 902 CG1 VAL A 63 10.724 2.525 -5.336 1.00 0.00 C ATOM 903 CG2 VAL A 63 10.212 0.091 -5.628 1.00 0.00 C ATOM 0 H VAL A 63 12.385 -1.098 -5.563 1.00 0.00 H new ATOM 0 HA VAL A 63 12.320 1.155 -7.086 1.00 0.00 H new ATOM 0 HB VAL A 63 11.504 0.932 -4.158 1.00 0.00 H new ATOM 0 HG11 VAL A 63 9.818 2.627 -4.739 1.00 0.00 H new ATOM 0 HG12 VAL A 63 11.474 3.232 -4.981 1.00 0.00 H new ATOM 0 HG13 VAL A 63 10.495 2.733 -6.381 1.00 0.00 H new ATOM 0 HG21 VAL A 63 9.312 0.226 -5.028 1.00 0.00 H new ATOM 0 HG22 VAL A 63 9.970 0.233 -6.681 1.00 0.00 H new ATOM 0 HG23 VAL A 63 10.601 -0.916 -5.478 1.00 0.00 H new ATOM 913 N PRO A 64 13.766 3.031 -6.261 1.00 0.00 N ATOM 914 CA PRO A 64 14.741 4.067 -5.905 1.00 0.00 C ATOM 915 C PRO A 64 14.345 4.826 -4.643 1.00 0.00 C ATOM 916 O PRO A 64 13.164 5.069 -4.398 1.00 0.00 O ATOM 917 CB PRO A 64 14.725 5.001 -7.118 1.00 0.00 C ATOM 918 CG PRO A 64 13.379 4.808 -7.727 1.00 0.00 C ATOM 919 CD PRO A 64 13.016 3.370 -7.482 1.00 0.00 C ATOM 0 HA PRO A 64 15.722 3.646 -5.687 1.00 0.00 H new ATOM 0 HB2 PRO A 64 14.880 6.038 -6.821 1.00 0.00 H new ATOM 0 HB3 PRO A 64 15.518 4.749 -7.822 1.00 0.00 H new ATOM 0 HG2 PRO A 64 12.647 5.478 -7.276 1.00 0.00 H new ATOM 0 HG3 PRO A 64 13.398 5.029 -8.794 1.00 0.00 H new ATOM 0 HD2 PRO A 64 11.942 3.245 -7.342 1.00 0.00 H new ATOM 0 HD3 PRO A 64 13.304 2.735 -8.320 1.00 0.00 H new ATOM 927 N SER A 65 15.341 5.199 -3.845 1.00 0.00 N ATOM 928 CA SER A 65 15.096 5.928 -2.606 1.00 0.00 C ATOM 929 C SER A 65 14.588 7.337 -2.897 1.00 0.00 C ATOM 930 O SER A 65 15.295 8.322 -2.678 1.00 0.00 O ATOM 931 CB SER A 65 16.375 5.997 -1.769 1.00 0.00 C ATOM 932 OG SER A 65 17.079 4.768 -1.812 1.00 0.00 O ATOM 0 H SER A 65 16.325 5.008 -4.035 1.00 0.00 H new ATOM 0 HA SER A 65 14.331 5.393 -2.043 1.00 0.00 H new ATOM 0 HB2 SER A 65 17.013 6.799 -2.140 1.00 0.00 H new ATOM 0 HB3 SER A 65 16.125 6.241 -0.736 1.00 0.00 H new ATOM 0 HG SER A 65 17.893 4.838 -1.271 1.00 0.00 H new ATOM 938 N LEU A 66 13.358 7.425 -3.390 1.00 0.00 N ATOM 939 CA LEU A 66 12.753 8.713 -3.711 1.00 0.00 C ATOM 940 C LEU A 66 11.252 8.567 -3.943 1.00 0.00 C ATOM 941 O LEU A 66 10.774 7.502 -4.332 1.00 0.00 O ATOM 942 CB LEU A 66 13.416 9.315 -4.951 1.00 0.00 C ATOM 943 CG LEU A 66 12.845 8.874 -6.299 1.00 0.00 C ATOM 944 CD1 LEU A 66 11.566 9.636 -6.612 1.00 0.00 C ATOM 945 CD2 LEU A 66 13.871 9.074 -7.405 1.00 0.00 C ATOM 0 H LEU A 66 12.760 6.620 -3.576 1.00 0.00 H new ATOM 0 HA LEU A 66 12.908 9.381 -2.863 1.00 0.00 H new ATOM 0 HB2 LEU A 66 13.343 10.401 -4.886 1.00 0.00 H new ATOM 0 HB3 LEU A 66 14.477 9.065 -4.929 1.00 0.00 H new ATOM 0 HG LEU A 66 12.606 7.812 -6.240 1.00 0.00 H new ATOM 0 HD11 LEU A 66 11.174 9.309 -7.575 1.00 0.00 H new ATOM 0 HD12 LEU A 66 10.827 9.442 -5.835 1.00 0.00 H new ATOM 0 HD13 LEU A 66 11.779 10.704 -6.651 1.00 0.00 H new ATOM 0 HD21 LEU A 66 13.447 8.755 -8.357 1.00 0.00 H new ATOM 0 HD22 LEU A 66 14.142 10.128 -7.464 1.00 0.00 H new ATOM 0 HD23 LEU A 66 14.760 8.483 -7.188 1.00 0.00 H new ATOM 957 N CYS A 67 10.514 9.646 -3.703 1.00 0.00 N ATOM 958 CA CYS A 67 9.068 9.640 -3.887 1.00 0.00 C ATOM 959 C CYS A 67 8.539 11.058 -4.082 1.00 0.00 C ATOM 960 O CYS A 67 9.288 12.029 -3.993 1.00 0.00 O ATOM 961 CB CYS A 67 8.383 8.989 -2.685 1.00 0.00 C ATOM 962 SG CYS A 67 6.752 8.267 -3.059 1.00 0.00 S ATOM 0 H CYS A 67 10.894 10.536 -3.381 1.00 0.00 H new ATOM 0 HA CYS A 67 8.843 9.061 -4.782 1.00 0.00 H new ATOM 0 HB2 CYS A 67 9.032 8.208 -2.290 1.00 0.00 H new ATOM 0 HB3 CYS A 67 8.267 9.735 -1.899 1.00 0.00 H new ATOM 0 HG CYS A 67 6.400 7.468 -2.096 1.00 0.00 H new