USER MOD reduce.3.24.130724 H: found=0, std=0, add=451, rem=0, adj=15 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 129:sc= 0.928 USER MOD Set 1.2: A 33 CYS SG : rot 178:sc= 0.451 USER MOD Set 1.3: A 35 HIS : no HD1:sc= -0.532 X(o=-2,f=-1.8) USER MOD Set 1.4: A 52 CYS SG : rot 65:sc= -1.51! USER MOD Set 1.5: A 55 CYS SG : rot -54:sc= -1.3 USER MOD Set 2.1: A 18 CYS SG : rot 41:sc= 1.86 USER MOD Set 2.2: A 21 CYS SG : rot -54:sc= -0.539 USER MOD Set 2.3: A 38 CYS SG : rot 87:sc= -0.119 USER MOD Set 2.4: A 41 CYS SG : rot 160:sc= -0.263 USER MOD Single : A 23 GLN : amide:sc= -2.39! C(o=-2.4!,f=-3!) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 ASN : amide:sc= -0.247 K(o=-0.25,f=-0.85) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 TYR OH : rot 180:sc= -0.0103 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 45 HIS : no HE2:sc= -6.97! C(o=-7!,f=-8.3!) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0.0407 USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 GLN : amide:sc= -0.518 K(o=-0.52,f=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=0.28) USER MOD Single : A 67 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 70 MET CE :methyl -109:sc= -4.87! (180deg=-9.25!) USER MOD ----------------------------------------------------------------- ATOM 144 N ILE A 14 -1.725 -11.532 4.208 1.00 0.00 N ATOM 145 CA ILE A 14 -2.191 -10.154 4.115 1.00 0.00 C ATOM 146 C ILE A 14 -2.834 -9.702 5.421 1.00 0.00 C ATOM 147 O ILE A 14 -3.696 -10.377 5.984 1.00 0.00 O ATOM 148 CB ILE A 14 -3.204 -9.979 2.968 1.00 0.00 C ATOM 149 CG1 ILE A 14 -2.533 -10.250 1.620 1.00 0.00 C ATOM 150 CG2 ILE A 14 -3.801 -8.580 2.998 1.00 0.00 C ATOM 151 CD1 ILE A 14 -3.506 -10.312 0.463 1.00 0.00 C ATOM 0 HA ILE A 14 -1.315 -9.537 3.912 1.00 0.00 H new ATOM 0 HB ILE A 14 -4.011 -10.700 3.102 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -1.798 -9.469 1.425 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -1.988 -11.192 1.677 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -4.515 -8.471 2.182 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -4.310 -8.422 3.949 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -3.006 -7.843 2.885 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -2.961 -10.507 -0.461 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -4.226 -11.112 0.635 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -4.033 -9.362 0.379 1.00 0.00 H new ATOM 163 N PRO A 15 -2.408 -8.530 5.915 1.00 0.00 N ATOM 164 CA PRO A 15 -2.932 -7.959 7.160 1.00 0.00 C ATOM 165 C PRO A 15 -4.375 -7.487 7.019 1.00 0.00 C ATOM 166 O PRO A 15 -4.886 -7.341 5.908 1.00 0.00 O ATOM 167 CB PRO A 15 -2.004 -6.770 7.422 1.00 0.00 C ATOM 168 CG PRO A 15 -1.484 -6.391 6.079 1.00 0.00 C ATOM 169 CD PRO A 15 -1.384 -7.672 5.297 1.00 0.00 C ATOM 0 HA PRO A 15 -2.950 -8.690 7.968 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -2.542 -5.943 7.886 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -1.193 -7.042 8.098 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -2.152 -5.685 5.587 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -0.511 -5.906 6.160 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -1.580 -7.512 4.237 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -0.390 -8.113 5.374 1.00 0.00 H new ATOM 177 N PHE A 16 -5.027 -7.248 8.152 1.00 0.00 N ATOM 178 CA PHE A 16 -6.413 -6.793 8.155 1.00 0.00 C ATOM 179 C PHE A 16 -6.505 -5.335 8.595 1.00 0.00 C ATOM 180 O PHE A 16 -7.322 -4.570 8.081 1.00 0.00 O ATOM 181 CB PHE A 16 -7.259 -7.671 9.079 1.00 0.00 C ATOM 182 CG PHE A 16 -8.665 -7.174 9.256 1.00 0.00 C ATOM 183 CD1 PHE A 16 -9.565 -7.211 8.203 1.00 0.00 C ATOM 184 CD2 PHE A 16 -9.088 -6.670 10.476 1.00 0.00 C ATOM 185 CE1 PHE A 16 -10.859 -6.754 8.363 1.00 0.00 C ATOM 186 CE2 PHE A 16 -10.381 -6.212 10.642 1.00 0.00 C ATOM 187 CZ PHE A 16 -11.268 -6.255 9.584 1.00 0.00 C ATOM 0 H PHE A 16 -4.618 -7.362 9.080 1.00 0.00 H new ATOM 0 HA PHE A 16 -6.798 -6.873 7.138 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -7.288 -8.684 8.678 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -6.777 -7.728 10.055 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -9.251 -7.602 7.246 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -8.399 -6.635 11.307 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -11.550 -6.787 7.534 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -10.698 -5.821 11.598 1.00 0.00 H new ATOM 0 HZ PHE A 16 -12.280 -5.899 9.711 1.00 0.00 H new ATOM 197 N ARG A 17 -5.662 -4.957 9.550 1.00 0.00 N ATOM 198 CA ARG A 17 -5.648 -3.591 10.061 1.00 0.00 C ATOM 199 C ARG A 17 -4.219 -3.077 10.202 1.00 0.00 C ATOM 200 O ARG A 17 -3.264 -3.855 10.197 1.00 0.00 O ATOM 201 CB ARG A 17 -6.362 -3.524 11.413 1.00 0.00 C ATOM 202 CG ARG A 17 -5.526 -4.047 12.570 1.00 0.00 C ATOM 203 CD ARG A 17 -6.026 -3.515 13.904 1.00 0.00 C ATOM 204 NE ARG A 17 -7.117 -4.324 14.441 1.00 0.00 N ATOM 205 CZ ARG A 17 -7.416 -4.389 15.733 1.00 0.00 C ATOM 206 NH1 ARG A 17 -6.711 -3.695 16.616 1.00 0.00 N ATOM 207 NH2 ARG A 17 -8.424 -5.148 16.145 1.00 0.00 N ATOM 0 H ARG A 17 -4.980 -5.577 9.986 1.00 0.00 H new ATOM 0 HA ARG A 17 -6.174 -2.957 9.347 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -6.641 -2.490 11.616 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -7.286 -4.099 11.355 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -5.555 -5.137 12.578 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -4.485 -3.757 12.428 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -5.203 -3.496 14.618 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -6.364 -2.486 13.780 1.00 0.00 H new ATOM 0 HE ARG A 17 -7.680 -4.869 13.788 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -5.937 -3.109 16.303 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -6.943 -3.747 17.608 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -8.970 -5.682 15.469 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -8.653 -5.197 17.138 1.00 0.00 H new ATOM 221 N CYS A 18 -4.078 -1.762 10.328 1.00 0.00 N ATOM 222 CA CYS A 18 -2.766 -1.143 10.470 1.00 0.00 C ATOM 223 C CYS A 18 -2.055 -1.654 11.720 1.00 0.00 C ATOM 224 O CYS A 18 -2.683 -2.213 12.619 1.00 0.00 O ATOM 225 CB CYS A 18 -2.901 0.380 10.534 1.00 0.00 C ATOM 226 SG CYS A 18 -1.323 1.257 10.774 1.00 0.00 S ATOM 0 H CYS A 18 -4.857 -1.104 10.335 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.169 -1.412 9.598 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.363 0.732 9.612 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.577 0.640 11.349 1.00 0.00 H new ATOM 0 HG CYS A 18 -0.401 0.698 10.048 1.00 0.00 H new ATOM 231 N PHE A 19 -0.742 -1.458 11.768 1.00 0.00 N ATOM 232 CA PHE A 19 0.056 -1.899 12.907 1.00 0.00 C ATOM 233 C PHE A 19 0.599 -0.705 13.686 1.00 0.00 C ATOM 234 O PHE A 19 0.794 -0.779 14.900 1.00 0.00 O ATOM 235 CB PHE A 19 1.212 -2.783 12.435 1.00 0.00 C ATOM 236 CG PHE A 19 1.712 -2.434 11.062 1.00 0.00 C ATOM 237 CD1 PHE A 19 1.025 -2.852 9.934 1.00 0.00 C ATOM 238 CD2 PHE A 19 2.868 -1.689 10.900 1.00 0.00 C ATOM 239 CE1 PHE A 19 1.482 -2.533 8.669 1.00 0.00 C ATOM 240 CE2 PHE A 19 3.330 -1.366 9.638 1.00 0.00 C ATOM 241 CZ PHE A 19 2.636 -1.790 8.521 1.00 0.00 C ATOM 0 H PHE A 19 -0.207 -0.997 11.032 1.00 0.00 H new ATOM 0 HA PHE A 19 -0.589 -2.478 13.568 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.035 -2.700 13.145 1.00 0.00 H new ATOM 0 HB3 PHE A 19 0.889 -3.824 12.442 1.00 0.00 H new ATOM 0 HD1 PHE A 19 0.122 -3.434 10.044 1.00 0.00 H new ATOM 0 HD2 PHE A 19 3.415 -1.356 11.770 1.00 0.00 H new ATOM 0 HE1 PHE A 19 0.937 -2.865 7.798 1.00 0.00 H new ATOM 0 HE2 PHE A 19 4.232 -0.783 9.525 1.00 0.00 H new ATOM 0 HZ PHE A 19 2.996 -1.541 7.534 1.00 0.00 H new ATOM 251 N ILE A 20 0.841 0.394 12.980 1.00 0.00 N ATOM 252 CA ILE A 20 1.361 1.604 13.604 1.00 0.00 C ATOM 253 C ILE A 20 0.346 2.203 14.572 1.00 0.00 C ATOM 254 O ILE A 20 0.711 2.746 15.615 1.00 0.00 O ATOM 255 CB ILE A 20 1.738 2.664 12.552 1.00 0.00 C ATOM 256 CG1 ILE A 20 2.816 2.120 11.613 1.00 0.00 C ATOM 257 CG2 ILE A 20 2.212 3.939 13.232 1.00 0.00 C ATOM 258 CD1 ILE A 20 2.981 2.933 10.348 1.00 0.00 C ATOM 0 H ILE A 20 0.685 0.471 11.975 1.00 0.00 H new ATOM 0 HA ILE A 20 2.257 1.315 14.153 1.00 0.00 H new ATOM 0 HB ILE A 20 0.853 2.899 11.960 1.00 0.00 H new ATOM 0 HG12 ILE A 20 3.768 2.091 12.144 1.00 0.00 H new ATOM 0 HG13 ILE A 20 2.569 1.093 11.345 1.00 0.00 H new ATOM 0 HG21 ILE A 20 2.475 4.679 12.476 1.00 0.00 H new ATOM 0 HG22 ILE A 20 1.415 4.333 13.863 1.00 0.00 H new ATOM 0 HG23 ILE A 20 3.086 3.721 13.845 1.00 0.00 H new ATOM 0 HD11 ILE A 20 3.762 2.490 9.730 1.00 0.00 H new ATOM 0 HD12 ILE A 20 2.041 2.941 9.796 1.00 0.00 H new ATOM 0 HD13 ILE A 20 3.259 3.955 10.606 1.00 0.00 H new ATOM 270 N CYS A 21 -0.931 2.099 14.220 1.00 0.00 N ATOM 271 CA CYS A 21 -2.001 2.628 15.057 1.00 0.00 C ATOM 272 C CYS A 21 -2.923 1.510 15.534 1.00 0.00 C ATOM 273 O CYS A 21 -3.705 1.691 16.468 1.00 0.00 O ATOM 274 CB CYS A 21 -2.808 3.676 14.288 1.00 0.00 C ATOM 275 SG CYS A 21 -3.427 3.100 12.674 1.00 0.00 S ATOM 0 H CYS A 21 -1.250 1.653 13.360 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.547 3.097 15.930 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.655 3.988 14.900 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.185 4.557 14.133 1.00 0.00 H new ATOM 0 HG CYS A 21 -2.437 2.637 11.970 1.00 0.00 H new ATOM 280 N ARG A 22 -2.826 0.353 14.886 1.00 0.00 N ATOM 281 CA ARG A 22 -3.651 -0.794 15.243 1.00 0.00 C ATOM 282 C ARG A 22 -5.126 -0.507 14.977 1.00 0.00 C ATOM 283 O ARG A 22 -6.000 -0.973 15.707 1.00 0.00 O ATOM 284 CB ARG A 22 -3.448 -1.157 16.715 1.00 0.00 C ATOM 285 CG ARG A 22 -2.004 -1.467 17.072 1.00 0.00 C ATOM 286 CD ARG A 22 -1.532 -2.756 16.416 1.00 0.00 C ATOM 287 NE ARG A 22 -0.075 -2.851 16.382 1.00 0.00 N ATOM 288 CZ ARG A 22 0.583 -3.858 15.819 1.00 0.00 C ATOM 289 NH1 ARG A 22 -0.083 -4.850 15.245 1.00 0.00 N ATOM 290 NH2 ARG A 22 1.910 -3.873 15.829 1.00 0.00 N ATOM 0 H ARG A 22 -2.184 0.186 14.111 1.00 0.00 H new ATOM 0 HA ARG A 22 -3.345 -1.637 14.623 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -3.798 -0.332 17.335 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -4.067 -2.021 16.956 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -1.365 -0.642 16.757 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -1.906 -1.551 18.154 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -1.938 -3.609 16.959 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -1.923 -2.810 15.400 1.00 0.00 H new ATOM 0 HE ARG A 22 0.467 -2.103 16.814 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -1.103 -4.841 15.235 1.00 0.00 H new ATOM 0 HH12 ARG A 22 0.424 -5.622 14.813 1.00 0.00 H new ATOM 0 HH21 ARG A 22 2.425 -3.111 16.269 1.00 0.00 H new ATOM 0 HH22 ARG A 22 2.415 -4.647 15.396 1.00 0.00 H new ATOM 304 N GLN A 23 -5.394 0.264 13.928 1.00 0.00 N ATOM 305 CA GLN A 23 -6.762 0.614 13.567 1.00 0.00 C ATOM 306 C GLN A 23 -7.080 0.173 12.142 1.00 0.00 C ATOM 307 O GLN A 23 -6.198 -0.277 11.411 1.00 0.00 O ATOM 308 CB GLN A 23 -6.979 2.122 13.707 1.00 0.00 C ATOM 309 CG GLN A 23 -6.013 2.788 14.674 1.00 0.00 C ATOM 310 CD GLN A 23 -6.437 2.633 16.121 1.00 0.00 C ATOM 311 OE1 GLN A 23 -7.492 2.071 16.414 1.00 0.00 O ATOM 312 NE2 GLN A 23 -5.613 3.131 17.035 1.00 0.00 N ATOM 0 H GLN A 23 -4.682 0.658 13.313 1.00 0.00 H new ATOM 0 HA GLN A 23 -7.435 0.092 14.248 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -6.878 2.588 12.727 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -8.000 2.304 14.043 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -5.020 2.359 14.542 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -5.937 3.848 14.433 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -4.748 3.589 16.747 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -5.844 3.056 18.026 1.00 0.00 H new ATOM 321 N ALA A 24 -8.344 0.305 11.755 1.00 0.00 N ATOM 322 CA ALA A 24 -8.777 -0.078 10.417 1.00 0.00 C ATOM 323 C ALA A 24 -7.937 0.614 9.348 1.00 0.00 C ATOM 324 O ALA A 24 -7.797 1.837 9.351 1.00 0.00 O ATOM 325 CB ALA A 24 -10.251 0.248 10.226 1.00 0.00 C ATOM 0 H ALA A 24 -9.086 0.674 12.349 1.00 0.00 H new ATOM 0 HA ALA A 24 -8.637 -1.154 10.311 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -10.561 -0.043 9.222 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -10.843 -0.298 10.961 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -10.407 1.319 10.357 1.00 0.00 H new ATOM 331 N PHE A 25 -7.380 -0.176 8.436 1.00 0.00 N ATOM 332 CA PHE A 25 -6.553 0.361 7.363 1.00 0.00 C ATOM 333 C PHE A 25 -7.259 1.515 6.657 1.00 0.00 C ATOM 334 O PHE A 25 -8.270 1.318 5.985 1.00 0.00 O ATOM 335 CB PHE A 25 -6.214 -0.738 6.353 1.00 0.00 C ATOM 336 CG PHE A 25 -4.985 -1.524 6.713 1.00 0.00 C ATOM 337 CD1 PHE A 25 -3.787 -0.880 6.976 1.00 0.00 C ATOM 338 CD2 PHE A 25 -5.028 -2.907 6.787 1.00 0.00 C ATOM 339 CE1 PHE A 25 -2.654 -1.600 7.307 1.00 0.00 C ATOM 340 CE2 PHE A 25 -3.899 -3.632 7.118 1.00 0.00 C ATOM 341 CZ PHE A 25 -2.711 -2.978 7.378 1.00 0.00 C ATOM 0 H PHE A 25 -7.487 -1.190 8.419 1.00 0.00 H new ATOM 0 HA PHE A 25 -5.630 0.738 7.804 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -7.061 -1.420 6.272 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -6.072 -0.287 5.371 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -3.737 0.198 6.922 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -5.954 -3.424 6.584 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -1.726 -1.086 7.510 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -3.946 -4.710 7.173 1.00 0.00 H new ATOM 0 HZ PHE A 25 -1.828 -3.543 7.636 1.00 0.00 H new ATOM 351 N GLN A 26 -6.717 2.718 6.817 1.00 0.00 N ATOM 352 CA GLN A 26 -7.296 3.904 6.196 1.00 0.00 C ATOM 353 C GLN A 26 -6.398 4.427 5.080 1.00 0.00 C ATOM 354 O GLN A 26 -5.368 5.049 5.338 1.00 0.00 O ATOM 355 CB GLN A 26 -7.517 4.997 7.244 1.00 0.00 C ATOM 356 CG GLN A 26 -8.788 4.813 8.057 1.00 0.00 C ATOM 357 CD GLN A 26 -8.902 5.808 9.195 1.00 0.00 C ATOM 358 OE1 GLN A 26 -8.543 5.509 10.334 1.00 0.00 O ATOM 359 NE2 GLN A 26 -9.404 6.999 8.892 1.00 0.00 N ATOM 0 H GLN A 26 -5.879 2.897 7.370 1.00 0.00 H new ATOM 0 HA GLN A 26 -8.257 3.625 5.763 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -6.663 5.018 7.921 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -7.552 5.965 6.745 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -9.652 4.916 7.401 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -8.813 3.801 8.461 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -9.689 7.204 7.934 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -9.505 7.709 9.617 1.00 0.00 H new ATOM 368 N ASN A 27 -6.796 4.170 3.838 1.00 0.00 N ATOM 369 CA ASN A 27 -6.027 4.615 2.682 1.00 0.00 C ATOM 370 C ASN A 27 -4.608 4.056 2.725 1.00 0.00 C ATOM 371 O ASN A 27 -3.622 4.788 2.628 1.00 0.00 O ATOM 372 CB ASN A 27 -5.983 6.143 2.628 1.00 0.00 C ATOM 373 CG ASN A 27 -7.285 6.775 3.083 1.00 0.00 C ATOM 374 OD1 ASN A 27 -8.364 6.225 2.863 1.00 0.00 O ATOM 375 ND2 ASN A 27 -7.188 7.936 3.721 1.00 0.00 N ATOM 0 H ASN A 27 -7.646 3.656 3.607 1.00 0.00 H new ATOM 0 HA ASN A 27 -6.520 4.241 1.784 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -5.168 6.503 3.257 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -5.764 6.462 1.609 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -8.030 8.409 4.051 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -6.272 8.355 3.881 1.00 0.00 H new ATOM 382 N PRO A 28 -4.499 2.727 2.874 1.00 0.00 N ATOM 383 CA PRO A 28 -3.206 2.040 2.932 1.00 0.00 C ATOM 384 C PRO A 28 -2.485 2.047 1.588 1.00 0.00 C ATOM 385 O PRO A 28 -3.116 1.990 0.533 1.00 0.00 O ATOM 386 CB PRO A 28 -3.581 0.610 3.330 1.00 0.00 C ATOM 387 CG PRO A 28 -4.985 0.443 2.860 1.00 0.00 C ATOM 388 CD PRO A 28 -5.631 1.793 2.996 1.00 0.00 C ATOM 0 HA PRO A 28 -2.519 2.524 3.626 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -2.918 -0.118 2.863 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -3.504 0.466 4.408 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -5.012 0.100 1.826 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -5.510 -0.303 3.457 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -6.377 1.962 2.219 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -6.139 1.901 3.954 1.00 0.00 H new ATOM 396 N VAL A 29 -1.158 2.117 1.635 1.00 0.00 N ATOM 397 CA VAL A 29 -0.351 2.129 0.421 1.00 0.00 C ATOM 398 C VAL A 29 0.688 1.013 0.439 1.00 0.00 C ATOM 399 O VAL A 29 1.288 0.726 1.475 1.00 0.00 O ATOM 400 CB VAL A 29 0.367 3.480 0.238 1.00 0.00 C ATOM 401 CG1 VAL A 29 -0.642 4.592 -0.004 1.00 0.00 C ATOM 402 CG2 VAL A 29 1.235 3.790 1.448 1.00 0.00 C ATOM 0 H VAL A 29 -0.620 2.166 2.500 1.00 0.00 H new ATOM 0 HA VAL A 29 -1.034 1.972 -0.414 1.00 0.00 H new ATOM 0 HB VAL A 29 1.014 3.413 -0.637 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -0.117 5.539 -0.131 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -1.217 4.372 -0.904 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -1.317 4.663 0.849 1.00 0.00 H new ATOM 0 HG21 VAL A 29 1.735 4.748 1.302 1.00 0.00 H new ATOM 0 HG22 VAL A 29 0.611 3.839 2.340 1.00 0.00 H new ATOM 0 HG23 VAL A 29 1.982 3.006 1.570 1.00 0.00 H new ATOM 412 N VAL A 30 0.896 0.386 -0.714 1.00 0.00 N ATOM 413 CA VAL A 30 1.863 -0.698 -0.831 1.00 0.00 C ATOM 414 C VAL A 30 3.251 -0.163 -1.166 1.00 0.00 C ATOM 415 O VAL A 30 3.405 0.696 -2.035 1.00 0.00 O ATOM 416 CB VAL A 30 1.442 -1.712 -1.912 1.00 0.00 C ATOM 417 CG1 VAL A 30 1.578 -1.102 -3.299 1.00 0.00 C ATOM 418 CG2 VAL A 30 2.267 -2.985 -1.798 1.00 0.00 C ATOM 0 H VAL A 30 0.407 0.610 -1.581 1.00 0.00 H new ATOM 0 HA VAL A 30 1.893 -1.200 0.136 1.00 0.00 H new ATOM 0 HB VAL A 30 0.394 -1.969 -1.756 1.00 0.00 H new ATOM 0 HG11 VAL A 30 1.276 -1.833 -4.049 1.00 0.00 H new ATOM 0 HG12 VAL A 30 0.940 -0.221 -3.373 1.00 0.00 H new ATOM 0 HG13 VAL A 30 2.615 -0.814 -3.470 1.00 0.00 H new ATOM 0 HG21 VAL A 30 1.956 -3.690 -2.569 1.00 0.00 H new ATOM 0 HG22 VAL A 30 3.323 -2.747 -1.928 1.00 0.00 H new ATOM 0 HG23 VAL A 30 2.114 -3.431 -0.815 1.00 0.00 H new ATOM 428 N THR A 31 4.261 -0.677 -0.470 1.00 0.00 N ATOM 429 CA THR A 31 5.637 -0.250 -0.692 1.00 0.00 C ATOM 430 C THR A 31 6.460 -1.362 -1.333 1.00 0.00 C ATOM 431 O THR A 31 5.965 -2.467 -1.556 1.00 0.00 O ATOM 432 CB THR A 31 6.311 0.179 0.624 1.00 0.00 C ATOM 433 OG1 THR A 31 5.986 -0.747 1.666 1.00 0.00 O ATOM 434 CG2 THR A 31 5.871 1.579 1.026 1.00 0.00 C ATOM 0 H THR A 31 4.152 -1.389 0.252 1.00 0.00 H new ATOM 0 HA THR A 31 5.598 0.605 -1.367 1.00 0.00 H new ATOM 0 HB THR A 31 7.390 0.185 0.469 1.00 0.00 H new ATOM 0 HG1 THR A 31 6.808 -1.041 2.111 1.00 0.00 H new ATOM 0 HG21 THR A 31 6.360 1.860 1.959 1.00 0.00 H new ATOM 0 HG22 THR A 31 6.147 2.286 0.244 1.00 0.00 H new ATOM 0 HG23 THR A 31 4.790 1.595 1.164 1.00 0.00 H new ATOM 442 N LYS A 32 7.722 -1.064 -1.626 1.00 0.00 N ATOM 443 CA LYS A 32 8.616 -2.038 -2.239 1.00 0.00 C ATOM 444 C LYS A 32 8.801 -3.252 -1.334 1.00 0.00 C ATOM 445 O LYS A 32 9.051 -4.361 -1.808 1.00 0.00 O ATOM 446 CB LYS A 32 9.974 -1.398 -2.536 1.00 0.00 C ATOM 447 CG LYS A 32 9.921 -0.335 -3.619 1.00 0.00 C ATOM 448 CD LYS A 32 11.294 0.260 -3.884 1.00 0.00 C ATOM 449 CE LYS A 32 11.708 1.221 -2.780 1.00 0.00 C ATOM 450 NZ LYS A 32 13.188 1.287 -2.627 1.00 0.00 N ATOM 0 H LYS A 32 8.148 -0.155 -1.448 1.00 0.00 H new ATOM 0 HA LYS A 32 8.165 -2.370 -3.174 1.00 0.00 H new ATOM 0 HB2 LYS A 32 10.365 -0.953 -1.621 1.00 0.00 H new ATOM 0 HB3 LYS A 32 10.675 -2.176 -2.837 1.00 0.00 H new ATOM 0 HG2 LYS A 32 9.528 -0.770 -4.538 1.00 0.00 H new ATOM 0 HG3 LYS A 32 9.232 0.455 -3.321 1.00 0.00 H new ATOM 0 HD2 LYS A 32 12.029 -0.541 -3.965 1.00 0.00 H new ATOM 0 HD3 LYS A 32 11.286 0.784 -4.840 1.00 0.00 H new ATOM 0 HE2 LYS A 32 11.321 2.216 -3.001 1.00 0.00 H new ATOM 0 HE3 LYS A 32 11.259 0.906 -1.838 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 13.429 1.952 -1.865 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 13.555 0.343 -2.391 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 13.615 1.612 -3.518 1.00 0.00 H new ATOM 464 N CYS A 33 8.676 -3.036 -0.029 1.00 0.00 N ATOM 465 CA CYS A 33 8.828 -4.111 0.943 1.00 0.00 C ATOM 466 C CYS A 33 7.546 -4.932 1.051 1.00 0.00 C ATOM 467 O CYS A 33 7.384 -5.731 1.974 1.00 0.00 O ATOM 468 CB CYS A 33 9.198 -3.540 2.313 1.00 0.00 C ATOM 469 SG CYS A 33 8.122 -2.179 2.867 1.00 0.00 S ATOM 0 H CYS A 33 8.470 -2.125 0.380 1.00 0.00 H new ATOM 0 HA CYS A 33 9.630 -4.765 0.601 1.00 0.00 H new ATOM 0 HB2 CYS A 33 9.161 -4.342 3.051 1.00 0.00 H new ATOM 0 HB3 CYS A 33 10.228 -3.184 2.280 1.00 0.00 H new ATOM 0 HG CYS A 33 8.491 -1.788 4.051 1.00 0.00 H new ATOM 474 N ARG A 34 6.638 -4.729 0.102 1.00 0.00 N ATOM 475 CA ARG A 34 5.371 -5.450 0.091 1.00 0.00 C ATOM 476 C ARG A 34 4.627 -5.262 1.410 1.00 0.00 C ATOM 477 O ARG A 34 4.103 -6.219 1.981 1.00 0.00 O ATOM 478 CB ARG A 34 5.608 -6.939 -0.166 1.00 0.00 C ATOM 479 CG ARG A 34 5.870 -7.271 -1.625 1.00 0.00 C ATOM 480 CD ARG A 34 4.626 -7.065 -2.476 1.00 0.00 C ATOM 481 NE ARG A 34 4.554 -5.713 -3.021 1.00 0.00 N ATOM 482 CZ ARG A 34 5.166 -5.338 -4.140 1.00 0.00 C ATOM 483 NH1 ARG A 34 5.890 -6.210 -4.828 1.00 0.00 N ATOM 484 NH2 ARG A 34 5.053 -4.088 -4.572 1.00 0.00 N ATOM 0 H ARG A 34 6.756 -4.072 -0.669 1.00 0.00 H new ATOM 0 HA ARG A 34 4.758 -5.043 -0.713 1.00 0.00 H new ATOM 0 HB2 ARG A 34 6.457 -7.272 0.432 1.00 0.00 H new ATOM 0 HB3 ARG A 34 4.738 -7.501 0.175 1.00 0.00 H new ATOM 0 HG2 ARG A 34 6.678 -6.644 -2.002 1.00 0.00 H new ATOM 0 HG3 ARG A 34 6.203 -8.305 -1.710 1.00 0.00 H new ATOM 0 HD2 ARG A 34 4.623 -7.786 -3.293 1.00 0.00 H new ATOM 0 HD3 ARG A 34 3.739 -7.261 -1.874 1.00 0.00 H new ATOM 0 HE ARG A 34 4.004 -5.018 -2.516 1.00 0.00 H new ATOM 0 HH11 ARG A 34 5.979 -7.171 -4.499 1.00 0.00 H new ATOM 0 HH12 ARG A 34 6.358 -5.919 -5.686 1.00 0.00 H new ATOM 0 HH21 ARG A 34 4.496 -3.415 -4.045 1.00 0.00 H new ATOM 0 HH22 ARG A 34 5.523 -3.801 -5.431 1.00 0.00 H new ATOM 498 N HIS A 35 4.585 -4.022 1.888 1.00 0.00 N ATOM 499 CA HIS A 35 3.906 -3.709 3.140 1.00 0.00 C ATOM 500 C HIS A 35 2.866 -2.611 2.934 1.00 0.00 C ATOM 501 O HIS A 35 2.913 -1.876 1.948 1.00 0.00 O ATOM 502 CB HIS A 35 4.918 -3.275 4.200 1.00 0.00 C ATOM 503 CG HIS A 35 5.715 -4.410 4.767 1.00 0.00 C ATOM 504 ND1 HIS A 35 6.812 -4.227 5.582 1.00 0.00 N ATOM 505 CD2 HIS A 35 5.567 -5.749 4.634 1.00 0.00 C ATOM 506 CE1 HIS A 35 7.305 -5.403 5.925 1.00 0.00 C ATOM 507 NE2 HIS A 35 6.567 -6.344 5.363 1.00 0.00 N ATOM 0 H HIS A 35 5.013 -3.219 1.428 1.00 0.00 H new ATOM 0 HA HIS A 35 3.396 -4.610 3.483 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.600 -2.546 3.763 1.00 0.00 H new ATOM 0 HB3 HIS A 35 4.390 -2.772 5.010 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.804 -6.255 4.061 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.165 -5.568 6.557 1.00 0.00 H new ATOM 0 HE2 HIS A 35 6.716 -7.349 5.456 1.00 0.00 H new ATOM 515 N TYR A 36 1.929 -2.507 3.870 1.00 0.00 N ATOM 516 CA TYR A 36 0.876 -1.501 3.789 1.00 0.00 C ATOM 517 C TYR A 36 0.869 -0.619 5.033 1.00 0.00 C ATOM 518 O TYR A 36 1.182 -1.074 6.134 1.00 0.00 O ATOM 519 CB TYR A 36 -0.487 -2.173 3.619 1.00 0.00 C ATOM 520 CG TYR A 36 -0.479 -3.320 2.634 1.00 0.00 C ATOM 521 CD1 TYR A 36 -0.551 -3.086 1.266 1.00 0.00 C ATOM 522 CD2 TYR A 36 -0.399 -4.636 3.070 1.00 0.00 C ATOM 523 CE1 TYR A 36 -0.545 -4.131 0.361 1.00 0.00 C ATOM 524 CE2 TYR A 36 -0.391 -5.687 2.173 1.00 0.00 C ATOM 525 CZ TYR A 36 -0.464 -5.429 0.820 1.00 0.00 C ATOM 526 OH TYR A 36 -0.457 -6.473 -0.077 1.00 0.00 O ATOM 0 H TYR A 36 1.877 -3.107 4.693 1.00 0.00 H new ATOM 0 HA TYR A 36 1.075 -0.872 2.921 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -0.825 -2.540 4.588 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -1.211 -1.428 3.290 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -0.613 -2.070 0.904 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -0.342 -4.842 4.129 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -0.603 -3.932 -0.699 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -0.328 -6.705 2.529 1.00 0.00 H new ATOM 0 HH TYR A 36 -0.394 -7.322 0.409 1.00 0.00 H new ATOM 536 N PHE A 37 0.510 0.647 4.850 1.00 0.00 N ATOM 537 CA PHE A 37 0.462 1.596 5.957 1.00 0.00 C ATOM 538 C PHE A 37 -0.521 2.725 5.663 1.00 0.00 C ATOM 539 O PHE A 37 -0.639 3.181 4.525 1.00 0.00 O ATOM 540 CB PHE A 37 1.854 2.173 6.223 1.00 0.00 C ATOM 541 CG PHE A 37 2.966 1.198 5.962 1.00 0.00 C ATOM 542 CD1 PHE A 37 3.243 0.772 4.673 1.00 0.00 C ATOM 543 CD2 PHE A 37 3.735 0.708 7.005 1.00 0.00 C ATOM 544 CE1 PHE A 37 4.267 -0.125 4.429 1.00 0.00 C ATOM 545 CE2 PHE A 37 4.760 -0.188 6.768 1.00 0.00 C ATOM 546 CZ PHE A 37 5.025 -0.606 5.478 1.00 0.00 C ATOM 0 H PHE A 37 0.248 1.040 3.946 1.00 0.00 H new ATOM 0 HA PHE A 37 0.121 1.063 6.845 1.00 0.00 H new ATOM 0 HB2 PHE A 37 1.999 3.054 5.597 1.00 0.00 H new ATOM 0 HB3 PHE A 37 1.909 2.506 7.260 1.00 0.00 H new ATOM 0 HD1 PHE A 37 2.652 1.145 3.849 1.00 0.00 H new ATOM 0 HD2 PHE A 37 3.531 1.030 8.015 1.00 0.00 H new ATOM 0 HE1 PHE A 37 4.473 -0.449 3.420 1.00 0.00 H new ATOM 0 HE2 PHE A 37 5.353 -0.561 7.590 1.00 0.00 H new ATOM 0 HZ PHE A 37 5.824 -1.308 5.290 1.00 0.00 H new ATOM 556 N CYS A 38 -1.227 3.171 6.697 1.00 0.00 N ATOM 557 CA CYS A 38 -2.201 4.246 6.552 1.00 0.00 C ATOM 558 C CYS A 38 -1.570 5.466 5.886 1.00 0.00 C ATOM 559 O CYS A 38 -0.518 5.941 6.310 1.00 0.00 O ATOM 560 CB CYS A 38 -2.771 4.634 7.917 1.00 0.00 C ATOM 561 SG CYS A 38 -3.361 3.222 8.905 1.00 0.00 S ATOM 0 H CYS A 38 -1.142 2.804 7.645 1.00 0.00 H new ATOM 0 HA CYS A 38 -3.011 3.886 5.917 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -2.004 5.164 8.482 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -3.596 5.331 7.769 1.00 0.00 H new ATOM 0 HG CYS A 38 -2.372 2.728 9.590 1.00 0.00 H new ATOM 566 N GLU A 39 -2.223 5.967 4.842 1.00 0.00 N ATOM 567 CA GLU A 39 -1.725 7.131 4.118 1.00 0.00 C ATOM 568 C GLU A 39 -1.124 8.153 5.079 1.00 0.00 C ATOM 569 O GLU A 39 -0.151 8.832 4.751 1.00 0.00 O ATOM 570 CB GLU A 39 -2.852 7.777 3.309 1.00 0.00 C ATOM 571 CG GLU A 39 -2.394 8.944 2.450 1.00 0.00 C ATOM 572 CD GLU A 39 -3.479 9.985 2.255 1.00 0.00 C ATOM 573 OE1 GLU A 39 -4.305 10.160 3.174 1.00 0.00 O ATOM 574 OE2 GLU A 39 -3.501 10.625 1.182 1.00 0.00 O ATOM 0 H GLU A 39 -3.097 5.586 4.479 1.00 0.00 H new ATOM 0 HA GLU A 39 -0.944 6.796 3.436 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -3.307 7.022 2.668 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -3.627 8.123 3.993 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -1.525 9.412 2.913 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -2.074 8.571 1.477 1.00 0.00 H new ATOM 581 N SER A 40 -1.711 8.257 6.267 1.00 0.00 N ATOM 582 CA SER A 40 -1.237 9.198 7.274 1.00 0.00 C ATOM 583 C SER A 40 -0.012 8.648 7.998 1.00 0.00 C ATOM 584 O SER A 40 0.980 9.353 8.187 1.00 0.00 O ATOM 585 CB SER A 40 -2.347 9.500 8.283 1.00 0.00 C ATOM 586 OG SER A 40 -1.983 10.572 9.136 1.00 0.00 O ATOM 0 H SER A 40 -2.516 7.701 6.555 1.00 0.00 H new ATOM 0 HA SER A 40 -0.954 10.121 6.768 1.00 0.00 H new ATOM 0 HB2 SER A 40 -3.267 9.749 7.753 1.00 0.00 H new ATOM 0 HB3 SER A 40 -2.553 8.611 8.879 1.00 0.00 H new ATOM 0 HG SER A 40 -2.709 10.746 9.770 1.00 0.00 H new ATOM 592 N CYS A 41 -0.089 7.385 8.402 1.00 0.00 N ATOM 593 CA CYS A 41 1.012 6.738 9.105 1.00 0.00 C ATOM 594 C CYS A 41 2.275 6.729 8.249 1.00 0.00 C ATOM 595 O CYS A 41 3.358 7.081 8.717 1.00 0.00 O ATOM 596 CB CYS A 41 0.631 5.306 9.485 1.00 0.00 C ATOM 597 SG CYS A 41 -0.506 5.191 10.904 1.00 0.00 S ATOM 0 H CYS A 41 -0.903 6.789 8.254 1.00 0.00 H new ATOM 0 HA CYS A 41 1.214 7.307 10.013 1.00 0.00 H new ATOM 0 HB2 CYS A 41 0.170 4.823 8.623 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.539 4.748 9.715 1.00 0.00 H new ATOM 0 HG CYS A 41 -1.099 4.034 10.892 1.00 0.00 H new ATOM 602 N ALA A 42 2.128 6.326 6.991 1.00 0.00 N ATOM 603 CA ALA A 42 3.255 6.274 6.068 1.00 0.00 C ATOM 604 C ALA A 42 3.931 7.636 5.950 1.00 0.00 C ATOM 605 O ALA A 42 5.155 7.743 6.041 1.00 0.00 O ATOM 606 CB ALA A 42 2.796 5.789 4.701 1.00 0.00 C ATOM 0 H ALA A 42 1.239 6.031 6.588 1.00 0.00 H new ATOM 0 HA ALA A 42 3.985 5.569 6.464 1.00 0.00 H new ATOM 0 HB1 ALA A 42 3.648 5.755 4.022 1.00 0.00 H new ATOM 0 HB2 ALA A 42 2.366 4.792 4.794 1.00 0.00 H new ATOM 0 HB3 ALA A 42 2.044 6.472 4.306 1.00 0.00 H new ATOM 612 N LEU A 43 3.128 8.674 5.746 1.00 0.00 N ATOM 613 CA LEU A 43 3.649 10.030 5.614 1.00 0.00 C ATOM 614 C LEU A 43 4.258 10.509 6.927 1.00 0.00 C ATOM 615 O LEU A 43 5.436 10.858 6.985 1.00 0.00 O ATOM 616 CB LEU A 43 2.536 10.984 5.176 1.00 0.00 C ATOM 617 CG LEU A 43 1.924 10.716 3.800 1.00 0.00 C ATOM 618 CD1 LEU A 43 0.692 11.581 3.586 1.00 0.00 C ATOM 619 CD2 LEU A 43 2.949 10.964 2.703 1.00 0.00 C ATOM 0 H LEU A 43 2.113 8.603 5.668 1.00 0.00 H new ATOM 0 HA LEU A 43 4.431 10.021 4.855 1.00 0.00 H new ATOM 0 HB2 LEU A 43 1.739 10.946 5.919 1.00 0.00 H new ATOM 0 HB3 LEU A 43 2.932 12.000 5.184 1.00 0.00 H new ATOM 0 HG LEU A 43 1.620 9.670 3.756 1.00 0.00 H new ATOM 0 HD11 LEU A 43 0.270 11.377 2.602 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -0.049 11.355 4.352 1.00 0.00 H new ATOM 0 HD13 LEU A 43 0.970 12.633 3.650 1.00 0.00 H new ATOM 0 HD21 LEU A 43 2.496 10.768 1.731 1.00 0.00 H new ATOM 0 HD22 LEU A 43 3.284 12.000 2.745 1.00 0.00 H new ATOM 0 HD23 LEU A 43 3.802 10.301 2.846 1.00 0.00 H new ATOM 631 N GLU A 44 3.446 10.521 7.980 1.00 0.00 N ATOM 632 CA GLU A 44 3.907 10.956 9.294 1.00 0.00 C ATOM 633 C GLU A 44 5.201 10.246 9.679 1.00 0.00 C ATOM 634 O GLU A 44 6.181 10.884 10.067 1.00 0.00 O ATOM 635 CB GLU A 44 2.832 10.690 10.350 1.00 0.00 C ATOM 636 CG GLU A 44 1.789 11.790 10.447 1.00 0.00 C ATOM 637 CD GLU A 44 2.396 13.178 10.381 1.00 0.00 C ATOM 638 OE1 GLU A 44 2.636 13.667 9.257 1.00 0.00 O ATOM 639 OE2 GLU A 44 2.632 13.775 11.452 1.00 0.00 O ATOM 0 H GLU A 44 2.467 10.235 7.949 1.00 0.00 H new ATOM 0 HA GLU A 44 4.102 12.027 9.246 1.00 0.00 H new ATOM 0 HB2 GLU A 44 2.334 9.748 10.120 1.00 0.00 H new ATOM 0 HB3 GLU A 44 3.311 10.568 11.321 1.00 0.00 H new ATOM 0 HG2 GLU A 44 1.068 11.674 9.638 1.00 0.00 H new ATOM 0 HG3 GLU A 44 1.239 11.682 11.382 1.00 0.00 H new ATOM 646 N HIS A 45 5.197 8.921 9.571 1.00 0.00 N ATOM 647 CA HIS A 45 6.371 8.123 9.908 1.00 0.00 C ATOM 648 C HIS A 45 7.560 8.510 9.034 1.00 0.00 C ATOM 649 O HIS A 45 8.690 8.607 9.513 1.00 0.00 O ATOM 650 CB HIS A 45 6.065 6.634 9.744 1.00 0.00 C ATOM 651 CG HIS A 45 6.972 5.745 10.538 1.00 0.00 C ATOM 652 ND1 HIS A 45 7.173 5.894 11.894 1.00 0.00 N ATOM 653 CD2 HIS A 45 7.732 4.691 10.160 1.00 0.00 C ATOM 654 CE1 HIS A 45 8.019 4.971 12.316 1.00 0.00 C ATOM 655 NE2 HIS A 45 8.373 4.228 11.283 1.00 0.00 N ATOM 0 H HIS A 45 4.395 8.378 9.253 1.00 0.00 H new ATOM 0 HA HIS A 45 6.628 8.321 10.949 1.00 0.00 H new ATOM 0 HB2 HIS A 45 5.034 6.448 10.044 1.00 0.00 H new ATOM 0 HB3 HIS A 45 6.143 6.370 8.689 1.00 0.00 H new ATOM 0 HD1 HIS A 45 6.737 6.606 12.480 1.00 0.00 H new ATOM 0 HD2 HIS A 45 7.818 4.289 9.161 1.00 0.00 H new ATOM 0 HE1 HIS A 45 8.362 4.846 13.332 1.00 0.00 H new ATOM 663 N PHE A 46 7.298 8.728 7.750 1.00 0.00 N ATOM 664 CA PHE A 46 8.347 9.103 6.808 1.00 0.00 C ATOM 665 C PHE A 46 9.105 10.333 7.299 1.00 0.00 C ATOM 666 O PHE A 46 10.329 10.404 7.195 1.00 0.00 O ATOM 667 CB PHE A 46 7.749 9.376 5.427 1.00 0.00 C ATOM 668 CG PHE A 46 8.712 10.022 4.473 1.00 0.00 C ATOM 669 CD1 PHE A 46 9.930 9.427 4.188 1.00 0.00 C ATOM 670 CD2 PHE A 46 8.400 11.227 3.863 1.00 0.00 C ATOM 671 CE1 PHE A 46 10.819 10.019 3.310 1.00 0.00 C ATOM 672 CE2 PHE A 46 9.285 11.823 2.985 1.00 0.00 C ATOM 673 CZ PHE A 46 10.496 11.220 2.709 1.00 0.00 C ATOM 0 H PHE A 46 6.368 8.652 7.337 1.00 0.00 H new ATOM 0 HA PHE A 46 9.048 8.272 6.734 1.00 0.00 H new ATOM 0 HB2 PHE A 46 7.401 8.436 4.998 1.00 0.00 H new ATOM 0 HB3 PHE A 46 6.875 10.018 5.539 1.00 0.00 H new ATOM 0 HD1 PHE A 46 10.188 8.489 4.657 1.00 0.00 H new ATOM 0 HD2 PHE A 46 7.455 11.705 4.076 1.00 0.00 H new ATOM 0 HE1 PHE A 46 11.764 9.543 3.094 1.00 0.00 H new ATOM 0 HE2 PHE A 46 9.029 12.761 2.514 1.00 0.00 H new ATOM 0 HZ PHE A 46 11.189 11.686 2.025 1.00 0.00 H new ATOM 683 N ARG A 47 8.367 11.300 7.834 1.00 0.00 N ATOM 684 CA ARG A 47 8.968 12.529 8.339 1.00 0.00 C ATOM 685 C ARG A 47 10.062 12.220 9.356 1.00 0.00 C ATOM 686 O ARG A 47 11.229 12.553 9.148 1.00 0.00 O ATOM 687 CB ARG A 47 7.900 13.419 8.977 1.00 0.00 C ATOM 688 CG ARG A 47 7.029 14.147 7.966 1.00 0.00 C ATOM 689 CD ARG A 47 6.043 15.081 8.649 1.00 0.00 C ATOM 690 NE ARG A 47 6.587 16.427 8.812 1.00 0.00 N ATOM 691 CZ ARG A 47 6.299 17.216 9.841 1.00 0.00 C ATOM 692 NH1 ARG A 47 5.479 16.797 10.794 1.00 0.00 N ATOM 693 NH2 ARG A 47 6.834 18.428 9.918 1.00 0.00 N ATOM 0 H ARG A 47 7.352 11.256 7.929 1.00 0.00 H new ATOM 0 HA ARG A 47 9.416 13.058 7.498 1.00 0.00 H new ATOM 0 HB2 ARG A 47 7.265 12.807 9.617 1.00 0.00 H new ATOM 0 HB3 ARG A 47 8.387 14.153 9.619 1.00 0.00 H new ATOM 0 HG2 ARG A 47 7.660 14.718 7.285 1.00 0.00 H new ATOM 0 HG3 ARG A 47 6.485 13.420 7.363 1.00 0.00 H new ATOM 0 HD2 ARG A 47 5.125 15.130 8.064 1.00 0.00 H new ATOM 0 HD3 ARG A 47 5.778 14.677 9.626 1.00 0.00 H new ATOM 0 HE ARG A 47 7.223 16.780 8.097 1.00 0.00 H new ATOM 0 HH11 ARG A 47 5.067 15.866 10.739 1.00 0.00 H new ATOM 0 HH12 ARG A 47 5.260 17.406 11.583 1.00 0.00 H new ATOM 0 HH21 ARG A 47 7.466 18.754 9.187 1.00 0.00 H new ATOM 0 HH22 ARG A 47 6.613 19.034 10.708 1.00 0.00 H new ATOM 707 N ALA A 48 9.677 11.583 10.457 1.00 0.00 N ATOM 708 CA ALA A 48 10.626 11.228 11.505 1.00 0.00 C ATOM 709 C ALA A 48 11.661 10.231 10.995 1.00 0.00 C ATOM 710 O ALA A 48 12.864 10.486 11.048 1.00 0.00 O ATOM 711 CB ALA A 48 9.892 10.660 12.711 1.00 0.00 C ATOM 0 H ALA A 48 8.715 11.302 10.646 1.00 0.00 H new ATOM 0 HA ALA A 48 11.152 12.134 11.807 1.00 0.00 H new ATOM 0 HB1 ALA A 48 10.613 10.399 13.486 1.00 0.00 H new ATOM 0 HB2 ALA A 48 9.197 11.405 13.098 1.00 0.00 H new ATOM 0 HB3 ALA A 48 9.340 9.768 12.414 1.00 0.00 H new ATOM 717 N THR A 49 11.185 9.092 10.502 1.00 0.00 N ATOM 718 CA THR A 49 12.068 8.055 9.984 1.00 0.00 C ATOM 719 C THR A 49 11.818 7.809 8.500 1.00 0.00 C ATOM 720 O THR A 49 10.732 7.399 8.089 1.00 0.00 O ATOM 721 CB THR A 49 11.889 6.730 10.749 1.00 0.00 C ATOM 722 OG1 THR A 49 12.653 5.695 10.122 1.00 0.00 O ATOM 723 CG2 THR A 49 10.423 6.328 10.798 1.00 0.00 C ATOM 0 H THR A 49 10.192 8.864 10.451 1.00 0.00 H new ATOM 0 HA THR A 49 13.088 8.412 10.123 1.00 0.00 H new ATOM 0 HB THR A 49 12.244 6.874 11.770 1.00 0.00 H new ATOM 0 HG1 THR A 49 12.535 4.857 10.615 1.00 0.00 H new ATOM 0 HG21 THR A 49 10.321 5.390 11.343 1.00 0.00 H new ATOM 0 HG22 THR A 49 9.849 7.105 11.303 1.00 0.00 H new ATOM 0 HG23 THR A 49 10.046 6.201 9.783 1.00 0.00 H new ATOM 731 N PRO A 50 12.844 8.064 7.676 1.00 0.00 N ATOM 732 CA PRO A 50 12.759 7.877 6.224 1.00 0.00 C ATOM 733 C PRO A 50 12.684 6.404 5.834 1.00 0.00 C ATOM 734 O PRO A 50 12.672 6.066 4.650 1.00 0.00 O ATOM 735 CB PRO A 50 14.059 8.501 5.709 1.00 0.00 C ATOM 736 CG PRO A 50 15.005 8.407 6.857 1.00 0.00 C ATOM 737 CD PRO A 50 14.167 8.556 8.097 1.00 0.00 C ATOM 0 HA PRO A 50 11.859 8.329 5.806 1.00 0.00 H new ATOM 0 HB2 PRO A 50 14.438 7.965 4.839 1.00 0.00 H new ATOM 0 HB3 PRO A 50 13.908 9.537 5.404 1.00 0.00 H new ATOM 0 HG2 PRO A 50 15.530 7.452 6.853 1.00 0.00 H new ATOM 0 HG3 PRO A 50 15.764 9.188 6.803 1.00 0.00 H new ATOM 0 HD2 PRO A 50 14.568 7.972 8.925 1.00 0.00 H new ATOM 0 HD3 PRO A 50 14.123 9.593 8.430 1.00 0.00 H new ATOM 745 N ARG A 51 12.633 5.533 6.836 1.00 0.00 N ATOM 746 CA ARG A 51 12.560 4.097 6.597 1.00 0.00 C ATOM 747 C ARG A 51 11.208 3.541 7.035 1.00 0.00 C ATOM 748 O ARG A 51 10.386 4.257 7.608 1.00 0.00 O ATOM 749 CB ARG A 51 13.685 3.376 7.341 1.00 0.00 C ATOM 750 CG ARG A 51 15.069 3.917 7.023 1.00 0.00 C ATOM 751 CD ARG A 51 16.148 2.879 7.292 1.00 0.00 C ATOM 752 NE ARG A 51 17.456 3.493 7.506 1.00 0.00 N ATOM 753 CZ ARG A 51 18.606 2.850 7.335 1.00 0.00 C ATOM 754 NH1 ARG A 51 18.609 1.582 6.949 1.00 0.00 N ATOM 755 NH2 ARG A 51 19.756 3.476 7.550 1.00 0.00 N ATOM 0 H ARG A 51 12.641 5.797 7.821 1.00 0.00 H new ATOM 0 HA ARG A 51 12.674 3.926 5.527 1.00 0.00 H new ATOM 0 HB2 ARG A 51 13.510 3.457 8.414 1.00 0.00 H new ATOM 0 HB3 ARG A 51 13.653 2.315 7.092 1.00 0.00 H new ATOM 0 HG2 ARG A 51 15.110 4.223 5.978 1.00 0.00 H new ATOM 0 HG3 ARG A 51 15.260 4.806 7.624 1.00 0.00 H new ATOM 0 HD2 ARG A 51 15.875 2.291 8.169 1.00 0.00 H new ATOM 0 HD3 ARG A 51 16.205 2.189 6.451 1.00 0.00 H new ATOM 0 HE ARG A 51 17.488 4.468 7.803 1.00 0.00 H new ATOM 0 HH11 ARG A 51 17.727 1.098 6.782 1.00 0.00 H new ATOM 0 HH12 ARG A 51 19.493 1.091 6.818 1.00 0.00 H new ATOM 0 HH21 ARG A 51 19.758 4.452 7.847 1.00 0.00 H new ATOM 0 HH22 ARG A 51 20.638 2.981 7.418 1.00 0.00 H new ATOM 769 N CYS A 52 10.984 2.260 6.761 1.00 0.00 N ATOM 770 CA CYS A 52 9.732 1.608 7.125 1.00 0.00 C ATOM 771 C CYS A 52 9.596 1.500 8.641 1.00 0.00 C ATOM 772 O CYS A 52 10.543 1.770 9.381 1.00 0.00 O ATOM 773 CB CYS A 52 9.656 0.215 6.496 1.00 0.00 C ATOM 774 SG CYS A 52 7.985 -0.509 6.491 1.00 0.00 S ATOM 0 H CYS A 52 11.654 1.653 6.288 1.00 0.00 H new ATOM 0 HA CYS A 52 8.911 2.217 6.746 1.00 0.00 H new ATOM 0 HB2 CYS A 52 10.019 0.271 5.470 1.00 0.00 H new ATOM 0 HB3 CYS A 52 10.328 -0.453 7.035 1.00 0.00 H new ATOM 0 HG CYS A 52 7.208 0.197 5.724 1.00 0.00 H new ATOM 779 N TYR A 53 8.412 1.105 9.097 1.00 0.00 N ATOM 780 CA TYR A 53 8.151 0.963 10.524 1.00 0.00 C ATOM 781 C TYR A 53 8.228 -0.499 10.950 1.00 0.00 C ATOM 782 O TYR A 53 8.437 -0.805 12.124 1.00 0.00 O ATOM 783 CB TYR A 53 6.776 1.536 10.871 1.00 0.00 C ATOM 784 CG TYR A 53 6.299 1.168 12.258 1.00 0.00 C ATOM 785 CD1 TYR A 53 5.601 -0.012 12.484 1.00 0.00 C ATOM 786 CD2 TYR A 53 6.548 1.999 13.343 1.00 0.00 C ATOM 787 CE1 TYR A 53 5.162 -0.352 13.749 1.00 0.00 C ATOM 788 CE2 TYR A 53 6.115 1.666 14.612 1.00 0.00 C ATOM 789 CZ TYR A 53 5.422 0.490 14.810 1.00 0.00 C ATOM 790 OH TYR A 53 4.989 0.154 16.072 1.00 0.00 O ATOM 0 H TYR A 53 7.618 0.878 8.498 1.00 0.00 H new ATOM 0 HA TYR A 53 8.917 1.520 11.065 1.00 0.00 H new ATOM 0 HB2 TYR A 53 6.812 2.622 10.784 1.00 0.00 H new ATOM 0 HB3 TYR A 53 6.049 1.182 10.140 1.00 0.00 H new ATOM 0 HD1 TYR A 53 5.398 -0.675 11.656 1.00 0.00 H new ATOM 0 HD2 TYR A 53 7.089 2.921 13.192 1.00 0.00 H new ATOM 0 HE1 TYR A 53 4.618 -1.272 13.906 1.00 0.00 H new ATOM 0 HE2 TYR A 53 6.318 2.323 15.445 1.00 0.00 H new ATOM 0 HH TYR A 53 5.254 0.853 16.706 1.00 0.00 H new ATOM 800 N ILE A 54 8.057 -1.399 9.987 1.00 0.00 N ATOM 801 CA ILE A 54 8.109 -2.830 10.261 1.00 0.00 C ATOM 802 C ILE A 54 9.459 -3.417 9.864 1.00 0.00 C ATOM 803 O ILE A 54 10.170 -3.984 10.694 1.00 0.00 O ATOM 804 CB ILE A 54 6.993 -3.586 9.515 1.00 0.00 C ATOM 805 CG1 ILE A 54 5.634 -3.297 10.157 1.00 0.00 C ATOM 806 CG2 ILE A 54 7.277 -5.080 9.513 1.00 0.00 C ATOM 807 CD1 ILE A 54 4.467 -3.869 9.383 1.00 0.00 C ATOM 0 H ILE A 54 7.881 -1.163 9.010 1.00 0.00 H new ATOM 0 HA ILE A 54 7.965 -2.952 11.335 1.00 0.00 H new ATOM 0 HB ILE A 54 6.966 -3.239 8.482 1.00 0.00 H new ATOM 0 HG12 ILE A 54 5.624 -3.705 11.168 1.00 0.00 H new ATOM 0 HG13 ILE A 54 5.506 -2.218 10.248 1.00 0.00 H new ATOM 0 HG21 ILE A 54 6.480 -5.601 8.982 1.00 0.00 H new ATOM 0 HG22 ILE A 54 8.228 -5.269 9.015 1.00 0.00 H new ATOM 0 HG23 ILE A 54 7.327 -5.442 10.540 1.00 0.00 H new ATOM 0 HD11 ILE A 54 3.536 -3.626 9.896 1.00 0.00 H new ATOM 0 HD12 ILE A 54 4.451 -3.442 8.380 1.00 0.00 H new ATOM 0 HD13 ILE A 54 4.571 -4.952 9.315 1.00 0.00 H new ATOM 819 N CYS A 55 9.807 -3.276 8.589 1.00 0.00 N ATOM 820 CA CYS A 55 11.073 -3.791 8.081 1.00 0.00 C ATOM 821 C CYS A 55 12.166 -2.731 8.168 1.00 0.00 C ATOM 822 O CYS A 55 13.344 -3.020 7.959 1.00 0.00 O ATOM 823 CB CYS A 55 10.913 -4.256 6.632 1.00 0.00 C ATOM 824 SG CYS A 55 10.531 -2.916 5.459 1.00 0.00 S ATOM 0 H CYS A 55 9.230 -2.809 7.889 1.00 0.00 H new ATOM 0 HA CYS A 55 11.365 -4.640 8.699 1.00 0.00 H new ATOM 0 HB2 CYS A 55 11.832 -4.750 6.316 1.00 0.00 H new ATOM 0 HB3 CYS A 55 10.119 -5.002 6.586 1.00 0.00 H new ATOM 0 HG CYS A 55 9.487 -2.262 5.873 1.00 0.00 H new ATOM 829 N ASP A 56 11.767 -1.502 8.479 1.00 0.00 N ATOM 830 CA ASP A 56 12.712 -0.398 8.596 1.00 0.00 C ATOM 831 C ASP A 56 13.628 -0.335 7.377 1.00 0.00 C ATOM 832 O ASP A 56 14.849 -0.255 7.511 1.00 0.00 O ATOM 833 CB ASP A 56 13.546 -0.545 9.869 1.00 0.00 C ATOM 834 CG ASP A 56 12.700 -0.484 11.126 1.00 0.00 C ATOM 835 OD1 ASP A 56 12.317 0.634 11.530 1.00 0.00 O ATOM 836 OD2 ASP A 56 12.420 -1.555 11.704 1.00 0.00 O ATOM 0 H ASP A 56 10.795 -1.246 8.655 1.00 0.00 H new ATOM 0 HA ASP A 56 12.143 0.530 8.649 1.00 0.00 H new ATOM 0 HB2 ASP A 56 14.082 -1.494 9.841 1.00 0.00 H new ATOM 0 HB3 ASP A 56 14.297 0.245 9.901 1.00 0.00 H new ATOM 841 N GLN A 57 13.030 -0.375 6.191 1.00 0.00 N ATOM 842 CA GLN A 57 13.793 -0.325 4.950 1.00 0.00 C ATOM 843 C GLN A 57 13.737 1.069 4.332 1.00 0.00 C ATOM 844 O GLN A 57 12.821 1.850 4.586 1.00 0.00 O ATOM 845 CB GLN A 57 13.259 -1.358 3.956 1.00 0.00 C ATOM 846 CG GLN A 57 13.786 -2.763 4.197 1.00 0.00 C ATOM 847 CD GLN A 57 13.914 -3.566 2.918 1.00 0.00 C ATOM 848 OE1 GLN A 57 14.777 -4.437 2.801 1.00 0.00 O ATOM 849 NE2 GLN A 57 13.052 -3.277 1.949 1.00 0.00 N ATOM 0 H GLN A 57 12.020 -0.442 6.063 1.00 0.00 H new ATOM 0 HA GLN A 57 14.832 -0.558 5.182 1.00 0.00 H new ATOM 0 HB2 GLN A 57 12.170 -1.373 4.010 1.00 0.00 H new ATOM 0 HB3 GLN A 57 13.524 -1.048 2.945 1.00 0.00 H new ATOM 0 HG2 GLN A 57 14.760 -2.703 4.683 1.00 0.00 H new ATOM 0 HG3 GLN A 57 13.119 -3.284 4.883 1.00 0.00 H new ATOM 0 HE21 GLN A 57 12.353 -2.547 2.089 1.00 0.00 H new ATOM 0 HE22 GLN A 57 13.089 -3.785 1.065 1.00 0.00 H new ATOM 858 N PRO A 58 14.740 1.389 3.501 1.00 0.00 N ATOM 859 CA PRO A 58 14.827 2.690 2.830 1.00 0.00 C ATOM 860 C PRO A 58 13.755 2.863 1.760 1.00 0.00 C ATOM 861 O PRO A 58 13.967 2.529 0.594 1.00 0.00 O ATOM 862 CB PRO A 58 16.220 2.668 2.194 1.00 0.00 C ATOM 863 CG PRO A 58 16.528 1.223 2.008 1.00 0.00 C ATOM 864 CD PRO A 58 15.866 0.507 3.153 1.00 0.00 C ATOM 0 HA PRO A 58 14.673 3.517 3.523 1.00 0.00 H new ATOM 0 HB2 PRO A 58 16.230 3.200 1.243 1.00 0.00 H new ATOM 0 HB3 PRO A 58 16.956 3.150 2.837 1.00 0.00 H new ATOM 0 HG2 PRO A 58 16.149 0.863 1.051 1.00 0.00 H new ATOM 0 HG3 PRO A 58 17.604 1.050 2.010 1.00 0.00 H new ATOM 0 HD2 PRO A 58 15.524 -0.486 2.862 1.00 0.00 H new ATOM 0 HD3 PRO A 58 16.548 0.375 3.993 1.00 0.00 H new ATOM 872 N THR A 59 12.602 3.387 2.163 1.00 0.00 N ATOM 873 CA THR A 59 11.496 3.604 1.239 1.00 0.00 C ATOM 874 C THR A 59 11.816 4.719 0.251 1.00 0.00 C ATOM 875 O THR A 59 11.392 4.681 -0.903 1.00 0.00 O ATOM 876 CB THR A 59 10.198 3.955 1.989 1.00 0.00 C ATOM 877 OG1 THR A 59 10.373 5.166 2.732 1.00 0.00 O ATOM 878 CG2 THR A 59 9.796 2.830 2.931 1.00 0.00 C ATOM 0 H THR A 59 12.410 3.669 3.124 1.00 0.00 H new ATOM 0 HA THR A 59 11.351 2.671 0.695 1.00 0.00 H new ATOM 0 HB THR A 59 9.406 4.092 1.253 1.00 0.00 H new ATOM 0 HG1 THR A 59 9.542 5.383 3.205 1.00 0.00 H new ATOM 0 HG21 THR A 59 8.876 3.101 3.450 1.00 0.00 H new ATOM 0 HG22 THR A 59 9.634 1.917 2.359 1.00 0.00 H new ATOM 0 HG23 THR A 59 10.589 2.665 3.661 1.00 0.00 H new ATOM 886 N GLY A 60 12.569 5.714 0.711 1.00 0.00 N ATOM 887 CA GLY A 60 12.934 6.827 -0.146 1.00 0.00 C ATOM 888 C GLY A 60 11.739 7.675 -0.534 1.00 0.00 C ATOM 889 O GLY A 60 11.652 8.159 -1.662 1.00 0.00 O ATOM 0 H GLY A 60 12.933 5.769 1.662 1.00 0.00 H new ATOM 0 HA2 GLY A 60 13.667 7.450 0.366 1.00 0.00 H new ATOM 0 HA3 GLY A 60 13.413 6.446 -1.048 1.00 0.00 H new ATOM 893 N GLY A 61 10.814 7.856 0.404 1.00 0.00 N ATOM 894 CA GLY A 61 9.630 8.651 0.134 1.00 0.00 C ATOM 895 C GLY A 61 8.784 8.070 -0.982 1.00 0.00 C ATOM 896 O GLY A 61 8.243 8.807 -1.807 1.00 0.00 O ATOM 0 H GLY A 61 10.863 7.467 1.345 1.00 0.00 H new ATOM 0 HA2 GLY A 61 9.030 8.723 1.041 1.00 0.00 H new ATOM 0 HA3 GLY A 61 9.930 9.665 -0.131 1.00 0.00 H new ATOM 900 N ILE A 62 8.671 6.747 -1.009 1.00 0.00 N ATOM 901 CA ILE A 62 7.886 6.069 -2.033 1.00 0.00 C ATOM 902 C ILE A 62 6.662 5.389 -1.427 1.00 0.00 C ATOM 903 O ILE A 62 6.753 4.735 -0.388 1.00 0.00 O ATOM 904 CB ILE A 62 8.725 5.017 -2.782 1.00 0.00 C ATOM 905 CG1 ILE A 62 9.923 5.680 -3.465 1.00 0.00 C ATOM 906 CG2 ILE A 62 7.867 4.282 -3.801 1.00 0.00 C ATOM 907 CD1 ILE A 62 10.936 4.693 -4.000 1.00 0.00 C ATOM 0 H ILE A 62 9.113 6.123 -0.334 1.00 0.00 H new ATOM 0 HA ILE A 62 7.562 6.833 -2.739 1.00 0.00 H new ATOM 0 HB ILE A 62 9.099 4.291 -2.060 1.00 0.00 H new ATOM 0 HG12 ILE A 62 9.565 6.301 -4.286 1.00 0.00 H new ATOM 0 HG13 ILE A 62 10.415 6.344 -2.754 1.00 0.00 H new ATOM 0 HG21 ILE A 62 8.474 3.542 -4.322 1.00 0.00 H new ATOM 0 HG22 ILE A 62 7.044 3.782 -3.290 1.00 0.00 H new ATOM 0 HG23 ILE A 62 7.467 4.995 -4.522 1.00 0.00 H new ATOM 0 HD11 ILE A 62 11.757 5.234 -4.471 1.00 0.00 H new ATOM 0 HD12 ILE A 62 11.323 4.088 -3.180 1.00 0.00 H new ATOM 0 HD13 ILE A 62 10.459 4.045 -4.736 1.00 0.00 H new ATOM 919 N PHE A 63 5.518 5.547 -2.084 1.00 0.00 N ATOM 920 CA PHE A 63 4.276 4.948 -1.611 1.00 0.00 C ATOM 921 C PHE A 63 3.280 4.785 -2.756 1.00 0.00 C ATOM 922 O PHE A 63 2.809 5.767 -3.327 1.00 0.00 O ATOM 923 CB PHE A 63 3.660 5.806 -0.504 1.00 0.00 C ATOM 924 CG PHE A 63 4.590 6.052 0.650 1.00 0.00 C ATOM 925 CD1 PHE A 63 4.807 5.070 1.604 1.00 0.00 C ATOM 926 CD2 PHE A 63 5.247 7.265 0.782 1.00 0.00 C ATOM 927 CE1 PHE A 63 5.661 5.295 2.667 1.00 0.00 C ATOM 928 CE2 PHE A 63 6.102 7.495 1.843 1.00 0.00 C ATOM 929 CZ PHE A 63 6.311 6.508 2.786 1.00 0.00 C ATOM 0 H PHE A 63 5.425 6.085 -2.946 1.00 0.00 H new ATOM 0 HA PHE A 63 4.508 3.961 -1.210 1.00 0.00 H new ATOM 0 HB2 PHE A 63 3.355 6.764 -0.925 1.00 0.00 H new ATOM 0 HB3 PHE A 63 2.758 5.317 -0.136 1.00 0.00 H new ATOM 0 HD1 PHE A 63 4.303 4.119 1.516 1.00 0.00 H new ATOM 0 HD2 PHE A 63 5.089 8.040 0.047 1.00 0.00 H new ATOM 0 HE1 PHE A 63 5.820 4.522 3.405 1.00 0.00 H new ATOM 0 HE2 PHE A 63 6.606 8.446 1.935 1.00 0.00 H new ATOM 0 HZ PHE A 63 6.981 6.684 3.615 1.00 0.00 H new ATOM 939 N ASN A 64 2.965 3.537 -3.085 1.00 0.00 N ATOM 940 CA ASN A 64 2.027 3.243 -4.162 1.00 0.00 C ATOM 941 C ASN A 64 0.629 2.983 -3.610 1.00 0.00 C ATOM 942 O ASN A 64 0.457 2.430 -2.523 1.00 0.00 O ATOM 943 CB ASN A 64 2.504 2.032 -4.967 1.00 0.00 C ATOM 944 CG ASN A 64 4.007 2.026 -5.166 1.00 0.00 C ATOM 945 OD1 ASN A 64 4.720 1.218 -4.572 1.00 0.00 O ATOM 946 ND2 ASN A 64 4.496 2.932 -6.006 1.00 0.00 N ATOM 0 H ASN A 64 3.346 2.712 -2.621 1.00 0.00 H new ATOM 0 HA ASN A 64 1.983 4.112 -4.819 1.00 0.00 H new ATOM 0 HB2 ASN A 64 2.204 1.118 -4.455 1.00 0.00 H new ATOM 0 HB3 ASN A 64 2.011 2.029 -5.939 1.00 0.00 H new ATOM 0 HD21 ASN A 64 5.500 2.977 -6.180 1.00 0.00 H new ATOM 0 HD22 ASN A 64 3.867 3.583 -6.477 1.00 0.00 H new ATOM 953 N PRO A 65 -0.395 3.389 -4.375 1.00 0.00 N ATOM 954 CA PRO A 65 -1.796 3.209 -3.984 1.00 0.00 C ATOM 955 C PRO A 65 -2.224 1.746 -4.017 1.00 0.00 C ATOM 956 O PRO A 65 -2.343 1.148 -5.086 1.00 0.00 O ATOM 957 CB PRO A 65 -2.564 4.014 -5.034 1.00 0.00 C ATOM 958 CG PRO A 65 -1.667 4.040 -6.223 1.00 0.00 C ATOM 959 CD PRO A 65 -0.264 4.054 -5.682 1.00 0.00 C ATOM 0 HA PRO A 65 -1.978 3.535 -2.960 1.00 0.00 H new ATOM 0 HB2 PRO A 65 -3.520 3.547 -5.270 1.00 0.00 H new ATOM 0 HB3 PRO A 65 -2.781 5.022 -4.680 1.00 0.00 H new ATOM 0 HG2 PRO A 65 -1.833 3.168 -6.856 1.00 0.00 H new ATOM 0 HG3 PRO A 65 -1.858 4.920 -6.837 1.00 0.00 H new ATOM 0 HD2 PRO A 65 0.424 3.520 -6.337 1.00 0.00 H new ATOM 0 HD3 PRO A 65 0.117 5.070 -5.579 1.00 0.00 H new ATOM 967 N ALA A 66 -2.454 1.174 -2.839 1.00 0.00 N ATOM 968 CA ALA A 66 -2.871 -0.218 -2.734 1.00 0.00 C ATOM 969 C ALA A 66 -4.386 -0.348 -2.853 1.00 0.00 C ATOM 970 O ALA A 66 -5.015 -1.107 -2.115 1.00 0.00 O ATOM 971 CB ALA A 66 -2.390 -0.815 -1.419 1.00 0.00 C ATOM 0 H ALA A 66 -2.358 1.654 -1.944 1.00 0.00 H new ATOM 0 HA ALA A 66 -2.419 -0.770 -3.558 1.00 0.00 H new ATOM 0 HB1 ALA A 66 -2.709 -1.855 -1.354 1.00 0.00 H new ATOM 0 HB2 ALA A 66 -1.302 -0.765 -1.373 1.00 0.00 H new ATOM 0 HB3 ALA A 66 -2.814 -0.253 -0.587 1.00 0.00 H new ATOM 977 N LYS A 67 -4.967 0.397 -3.787 1.00 0.00 N ATOM 978 CA LYS A 67 -6.408 0.365 -4.005 1.00 0.00 C ATOM 979 C LYS A 67 -6.901 -1.068 -4.175 1.00 0.00 C ATOM 980 O LYS A 67 -7.897 -1.467 -3.572 1.00 0.00 O ATOM 981 CB LYS A 67 -6.777 1.192 -5.239 1.00 0.00 C ATOM 982 CG LYS A 67 -7.054 2.654 -4.931 1.00 0.00 C ATOM 983 CD LYS A 67 -8.025 3.260 -5.930 1.00 0.00 C ATOM 984 CE LYS A 67 -7.939 4.778 -5.941 1.00 0.00 C ATOM 985 NZ LYS A 67 -9.073 5.393 -6.684 1.00 0.00 N ATOM 0 H LYS A 67 -4.461 1.031 -4.406 1.00 0.00 H new ATOM 0 HA LYS A 67 -6.892 0.796 -3.128 1.00 0.00 H new ATOM 0 HB2 LYS A 67 -5.965 1.130 -5.964 1.00 0.00 H new ATOM 0 HB3 LYS A 67 -7.658 0.755 -5.709 1.00 0.00 H new ATOM 0 HG2 LYS A 67 -7.463 2.744 -3.925 1.00 0.00 H new ATOM 0 HG3 LYS A 67 -6.119 3.213 -4.946 1.00 0.00 H new ATOM 0 HD2 LYS A 67 -7.810 2.875 -6.927 1.00 0.00 H new ATOM 0 HD3 LYS A 67 -9.041 2.954 -5.682 1.00 0.00 H new ATOM 0 HE2 LYS A 67 -7.933 5.149 -4.916 1.00 0.00 H new ATOM 0 HE3 LYS A 67 -6.998 5.085 -6.396 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 -8.977 6.428 -6.668 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 -9.064 5.059 -7.669 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 -9.971 5.121 -6.234 1.00 0.00 H new ATOM 999 N GLU A 68 -6.197 -1.838 -4.999 1.00 0.00 N ATOM 1000 CA GLU A 68 -6.564 -3.227 -5.247 1.00 0.00 C ATOM 1001 C GLU A 68 -6.658 -4.007 -3.938 1.00 0.00 C ATOM 1002 O GLU A 68 -7.691 -4.602 -3.630 1.00 0.00 O ATOM 1003 CB GLU A 68 -5.545 -3.890 -6.176 1.00 0.00 C ATOM 1004 CG GLU A 68 -5.436 -3.221 -7.536 1.00 0.00 C ATOM 1005 CD GLU A 68 -4.838 -4.133 -8.589 1.00 0.00 C ATOM 1006 OE1 GLU A 68 -3.613 -4.373 -8.540 1.00 0.00 O ATOM 1007 OE2 GLU A 68 -5.595 -4.608 -9.461 1.00 0.00 O ATOM 0 H GLU A 68 -5.370 -1.523 -5.506 1.00 0.00 H new ATOM 0 HA GLU A 68 -7.542 -3.237 -5.727 1.00 0.00 H new ATOM 0 HB2 GLU A 68 -4.567 -3.879 -5.695 1.00 0.00 H new ATOM 0 HB3 GLU A 68 -5.820 -4.936 -6.316 1.00 0.00 H new ATOM 0 HG2 GLU A 68 -6.426 -2.900 -7.859 1.00 0.00 H new ATOM 0 HG3 GLU A 68 -4.823 -2.324 -7.447 1.00 0.00 H new ATOM 1014 N LEU A 69 -5.572 -3.999 -3.173 1.00 0.00 N ATOM 1015 CA LEU A 69 -5.530 -4.706 -1.898 1.00 0.00 C ATOM 1016 C LEU A 69 -6.856 -4.571 -1.156 1.00 0.00 C ATOM 1017 O LEU A 69 -7.469 -5.567 -0.775 1.00 0.00 O ATOM 1018 CB LEU A 69 -4.391 -4.166 -1.031 1.00 0.00 C ATOM 1019 CG LEU A 69 -4.379 -4.630 0.426 1.00 0.00 C ATOM 1020 CD1 LEU A 69 -3.975 -6.093 0.518 1.00 0.00 C ATOM 1021 CD2 LEU A 69 -3.442 -3.763 1.254 1.00 0.00 C ATOM 0 H LEU A 69 -4.709 -3.511 -3.413 1.00 0.00 H new ATOM 0 HA LEU A 69 -5.355 -5.762 -2.102 1.00 0.00 H new ATOM 0 HB2 LEU A 69 -3.445 -4.452 -1.490 1.00 0.00 H new ATOM 0 HB3 LEU A 69 -4.436 -3.077 -1.044 1.00 0.00 H new ATOM 0 HG LEU A 69 -5.387 -4.527 0.828 1.00 0.00 H new ATOM 0 HD11 LEU A 69 -3.972 -6.405 1.562 1.00 0.00 H new ATOM 0 HD12 LEU A 69 -4.685 -6.702 -0.041 1.00 0.00 H new ATOM 0 HD13 LEU A 69 -2.977 -6.222 0.098 1.00 0.00 H new ATOM 0 HD21 LEU A 69 -3.446 -4.108 2.288 1.00 0.00 H new ATOM 0 HD22 LEU A 69 -2.431 -3.833 0.852 1.00 0.00 H new ATOM 0 HD23 LEU A 69 -3.777 -2.726 1.216 1.00 0.00 H new ATOM 1033 N MET A 70 -7.294 -3.332 -0.958 1.00 0.00 N ATOM 1034 CA MET A 70 -8.550 -3.067 -0.266 1.00 0.00 C ATOM 1035 C MET A 70 -9.730 -3.644 -1.041 1.00 0.00 C ATOM 1036 O MET A 70 -10.597 -4.303 -0.469 1.00 0.00 O ATOM 1037 CB MET A 70 -8.741 -1.562 -0.069 1.00 0.00 C ATOM 1038 CG MET A 70 -7.719 -0.937 0.867 1.00 0.00 C ATOM 1039 SD MET A 70 -7.758 -1.659 2.519 1.00 0.00 S ATOM 1040 CE MET A 70 -6.144 -2.433 2.587 1.00 0.00 C ATOM 0 H MET A 70 -6.798 -2.496 -1.267 1.00 0.00 H new ATOM 0 HA MET A 70 -8.507 -3.551 0.710 1.00 0.00 H new ATOM 0 HB2 MET A 70 -8.684 -1.067 -1.038 1.00 0.00 H new ATOM 0 HB3 MET A 70 -9.741 -1.379 0.324 1.00 0.00 H new ATOM 0 HG2 MET A 70 -6.722 -1.060 0.444 1.00 0.00 H new ATOM 0 HG3 MET A 70 -7.905 0.135 0.938 1.00 0.00 H new ATOM 0 HE1 MET A 70 -6.258 -3.516 2.544 1.00 0.00 H new ATOM 0 HE2 MET A 70 -5.544 -2.098 1.741 1.00 0.00 H new ATOM 0 HE3 MET A 70 -5.647 -2.157 3.517 1.00 0.00 H new