USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 346 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 33 CYS SG : rot -42:sc= 0.973 USER MOD Set 1.2: A 38 CYS SG : rot 130:sc= -1.33! USER MOD Set 1.3: A 66 CYS SG : rot -132:sc= 0.642 USER MOD Set 1.4: A 69 CYS SG : rot 137:sc= 1.27 USER MOD Set 2.1: A 19 CYS SG : rot 171:sc= 0.596 USER MOD Set 2.2: A 21 CYS SG : rot -82:sc= -0.374 USER MOD Set 2.3: A 27 THR OG1 : rot 87:sc= 0.639 USER MOD Set 2.4: A 30 MET CE :methyl -125:sc= -1.52 (180deg=-3.71!) USER MOD Set 2.5: A 43 HIS : no HD1:sc= -1.34! C(o=-3.3!,f=-7.5!) USER MOD Set 2.6: A 46 CYS SG : rot -80:sc= -1.32 USER MOD Single : A 16 LYS NZ :NH3+ -123:sc= -0.162 (180deg=-1.48!) USER MOD Single : A 23 ASN : amide:sc= -0.868 X(o=-0.87,f=-1.3) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 39 HIS : no HD1:sc= -1.01 K(o=-1,f=-2.1) USER MOD Single : A 42 GLN : amide:sc= -9.31! C(o=-9.3!,f=-8.4!) USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 72 THR OG1 : rot -3:sc= 0.687 USER MOD ----------------------------------------------------------------- ATOM 192 N LYS A 16 -0.128 5.903 4.298 1.00 0.00 N ATOM 193 CA LYS A 16 -0.169 5.300 5.625 1.00 0.00 C ATOM 194 C LYS A 16 1.237 4.979 6.120 1.00 0.00 C ATOM 195 O LYS A 16 1.573 5.235 7.277 1.00 0.00 O ATOM 196 CB LYS A 16 -1.017 4.026 5.603 1.00 0.00 C ATOM 197 CG LYS A 16 -1.139 3.354 6.960 1.00 0.00 C ATOM 198 CD LYS A 16 -1.952 4.196 7.929 1.00 0.00 C ATOM 199 CE LYS A 16 -3.445 3.980 7.738 1.00 0.00 C ATOM 200 NZ LYS A 16 -4.019 4.925 6.741 1.00 0.00 N ATOM 0 HA LYS A 16 -0.621 6.018 6.309 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -2.014 4.269 5.236 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.581 3.321 4.896 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.609 2.378 6.842 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.145 3.182 7.372 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.675 3.944 8.953 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.714 5.250 7.785 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -3.625 2.955 7.413 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -3.955 4.106 8.693 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -4.790 5.467 7.180 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -3.278 5.578 6.415 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -4.390 4.391 5.930 1.00 0.00 H new ATOM 214 N VAL A 17 2.058 4.419 5.237 1.00 0.00 N ATOM 215 CA VAL A 17 3.429 4.065 5.584 1.00 0.00 C ATOM 216 C VAL A 17 3.463 2.991 6.665 1.00 0.00 C ATOM 217 O VAL A 17 4.190 3.110 7.651 1.00 0.00 O ATOM 218 CB VAL A 17 4.219 5.294 6.072 1.00 0.00 C ATOM 219 CG1 VAL A 17 5.710 4.995 6.099 1.00 0.00 C ATOM 220 CG2 VAL A 17 3.924 6.500 5.193 1.00 0.00 C ATOM 0 H VAL A 17 1.797 4.201 4.275 1.00 0.00 H new ATOM 0 HA VAL A 17 3.895 3.678 4.678 1.00 0.00 H new ATOM 0 HB VAL A 17 3.902 5.528 7.088 1.00 0.00 H new ATOM 0 HG11 VAL A 17 6.251 5.875 6.446 1.00 0.00 H new ATOM 0 HG12 VAL A 17 5.902 4.161 6.774 1.00 0.00 H new ATOM 0 HG13 VAL A 17 6.047 4.734 5.096 1.00 0.00 H new ATOM 0 HG21 VAL A 17 4.490 7.359 5.552 1.00 0.00 H new ATOM 0 HG22 VAL A 17 4.211 6.280 4.165 1.00 0.00 H new ATOM 0 HG23 VAL A 17 2.858 6.726 5.231 1.00 0.00 H new ATOM 230 N ARG A 18 2.671 1.941 6.472 1.00 0.00 N ATOM 231 CA ARG A 18 2.610 0.844 7.431 1.00 0.00 C ATOM 232 C ARG A 18 3.547 -0.289 7.023 1.00 0.00 C ATOM 233 O ARG A 18 3.228 -1.465 7.194 1.00 0.00 O ATOM 234 CB ARG A 18 1.178 0.319 7.547 1.00 0.00 C ATOM 235 CG ARG A 18 0.331 1.077 8.556 1.00 0.00 C ATOM 236 CD ARG A 18 0.311 0.376 9.905 1.00 0.00 C ATOM 237 NE ARG A 18 1.649 0.247 10.475 1.00 0.00 N ATOM 238 CZ ARG A 18 2.263 1.221 11.137 1.00 0.00 C ATOM 239 NH1 ARG A 18 1.661 2.389 11.312 1.00 0.00 N ATOM 240 NH2 ARG A 18 3.481 1.027 11.626 1.00 0.00 N ATOM 0 H ARG A 18 2.063 1.827 5.661 1.00 0.00 H new ATOM 0 HA ARG A 18 2.930 1.225 8.401 1.00 0.00 H new ATOM 0 HB2 ARG A 18 0.699 0.374 6.569 1.00 0.00 H new ATOM 0 HB3 ARG A 18 1.208 -0.734 7.828 1.00 0.00 H new ATOM 0 HG2 ARG A 18 0.723 2.087 8.675 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -0.687 1.172 8.179 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -0.324 0.933 10.594 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -0.132 -0.614 9.793 1.00 0.00 H new ATOM 0 HE ARG A 18 2.139 -0.640 10.358 1.00 0.00 H new ATOM 0 HH11 ARG A 18 0.724 2.541 10.938 1.00 0.00 H new ATOM 0 HH12 ARG A 18 2.134 3.136 11.821 1.00 0.00 H new ATOM 0 HH21 ARG A 18 3.947 0.129 11.494 1.00 0.00 H new ATOM 0 HH22 ARG A 18 3.952 1.776 12.134 1.00 0.00 H new ATOM 254 N CYS A 19 4.705 0.075 6.481 1.00 0.00 N ATOM 255 CA CYS A 19 5.689 -0.910 6.046 1.00 0.00 C ATOM 256 C CYS A 19 6.027 -1.876 7.178 1.00 0.00 C ATOM 257 O CYS A 19 5.579 -1.704 8.311 1.00 0.00 O ATOM 258 CB CYS A 19 6.960 -0.211 5.560 1.00 0.00 C ATOM 259 SG CYS A 19 7.946 -1.194 4.385 1.00 0.00 S ATOM 0 H CYS A 19 4.985 1.045 6.333 1.00 0.00 H new ATOM 0 HA CYS A 19 5.258 -1.479 5.222 1.00 0.00 H new ATOM 0 HB2 CYS A 19 6.685 0.732 5.087 1.00 0.00 H new ATOM 0 HB3 CYS A 19 7.580 0.034 6.423 1.00 0.00 H new ATOM 0 HG CYS A 19 8.896 -0.456 3.893 1.00 0.00 H new ATOM 264 N VAL A 20 6.823 -2.893 6.861 1.00 0.00 N ATOM 265 CA VAL A 20 7.224 -3.886 7.851 1.00 0.00 C ATOM 266 C VAL A 20 8.438 -3.414 8.643 1.00 0.00 C ATOM 267 O VAL A 20 8.513 -3.605 9.857 1.00 0.00 O ATOM 268 CB VAL A 20 7.550 -5.238 7.188 1.00 0.00 C ATOM 269 CG1 VAL A 20 6.327 -5.792 6.474 1.00 0.00 C ATOM 270 CG2 VAL A 20 8.719 -5.090 6.225 1.00 0.00 C ATOM 0 H VAL A 20 7.202 -3.051 5.927 1.00 0.00 H new ATOM 0 HA VAL A 20 6.381 -4.016 8.529 1.00 0.00 H new ATOM 0 HB VAL A 20 7.837 -5.945 7.966 1.00 0.00 H new ATOM 0 HG11 VAL A 20 6.577 -6.747 6.012 1.00 0.00 H new ATOM 0 HG12 VAL A 20 5.520 -5.937 7.193 1.00 0.00 H new ATOM 0 HG13 VAL A 20 6.006 -5.090 5.705 1.00 0.00 H new ATOM 0 HG21 VAL A 20 8.936 -6.054 5.765 1.00 0.00 H new ATOM 0 HG22 VAL A 20 8.463 -4.368 5.450 1.00 0.00 H new ATOM 0 HG23 VAL A 20 9.597 -4.742 6.769 1.00 0.00 H new ATOM 280 N CYS A 21 9.387 -2.796 7.948 1.00 0.00 N ATOM 281 CA CYS A 21 10.599 -2.296 8.585 1.00 0.00 C ATOM 282 C CYS A 21 10.275 -1.618 9.913 1.00 0.00 C ATOM 283 O CYS A 21 11.102 -1.584 10.823 1.00 0.00 O ATOM 284 CB CYS A 21 11.318 -1.312 7.659 1.00 0.00 C ATOM 285 SG CYS A 21 10.263 0.042 7.050 1.00 0.00 S ATOM 0 H CYS A 21 9.340 -2.629 6.943 1.00 0.00 H new ATOM 0 HA CYS A 21 11.254 -3.145 8.781 1.00 0.00 H new ATOM 0 HB2 CYS A 21 12.168 -0.885 8.190 1.00 0.00 H new ATOM 0 HB3 CYS A 21 11.718 -1.859 6.805 1.00 0.00 H new ATOM 0 HG CYS A 21 9.575 -0.371 6.027 1.00 0.00 H new ATOM 290 N GLY A 22 9.064 -1.079 10.016 1.00 0.00 N ATOM 291 CA GLY A 22 8.652 -0.409 11.236 1.00 0.00 C ATOM 292 C GLY A 22 9.047 1.054 11.256 1.00 0.00 C ATOM 293 O GLY A 22 9.293 1.623 12.319 1.00 0.00 O ATOM 0 H GLY A 22 8.361 -1.094 9.277 1.00 0.00 H new ATOM 0 HA2 GLY A 22 7.571 -0.492 11.345 1.00 0.00 H new ATOM 0 HA3 GLY A 22 9.098 -0.914 12.093 1.00 0.00 H new ATOM 297 N ASN A 23 9.109 1.665 10.077 1.00 0.00 N ATOM 298 CA ASN A 23 9.480 3.071 9.963 1.00 0.00 C ATOM 299 C ASN A 23 8.361 3.878 9.313 1.00 0.00 C ATOM 300 O ASN A 23 7.788 3.464 8.305 1.00 0.00 O ATOM 301 CB ASN A 23 10.768 3.216 9.150 1.00 0.00 C ATOM 302 CG ASN A 23 12.010 3.163 10.019 1.00 0.00 C ATOM 303 OD1 ASN A 23 11.938 2.837 11.204 1.00 0.00 O ATOM 304 ND2 ASN A 23 13.156 3.485 9.432 1.00 0.00 N ATOM 0 H ASN A 23 8.907 1.209 9.187 1.00 0.00 H new ATOM 0 HA ASN A 23 9.647 3.459 10.968 1.00 0.00 H new ATOM 0 HB2 ASN A 23 10.815 2.422 8.405 1.00 0.00 H new ATOM 0 HB3 ASN A 23 10.748 4.161 8.608 1.00 0.00 H new ATOM 0 HD21 ASN A 23 14.025 3.468 9.966 1.00 0.00 H new ATOM 0 HD22 ASN A 23 13.168 3.749 8.447 1.00 0.00 H new ATOM 311 N SER A 24 8.055 5.032 9.896 1.00 0.00 N ATOM 312 CA SER A 24 7.002 5.897 9.375 1.00 0.00 C ATOM 313 C SER A 24 7.571 6.915 8.392 1.00 0.00 C ATOM 314 O SER A 24 7.119 8.059 8.333 1.00 0.00 O ATOM 315 CB SER A 24 6.293 6.620 10.522 1.00 0.00 C ATOM 316 OG SER A 24 5.956 5.718 11.562 1.00 0.00 O ATOM 0 H SER A 24 8.521 5.390 10.730 1.00 0.00 H new ATOM 0 HA SER A 24 6.281 5.272 8.847 1.00 0.00 H new ATOM 0 HB2 SER A 24 6.937 7.407 10.914 1.00 0.00 H new ATOM 0 HB3 SER A 24 5.390 7.103 10.149 1.00 0.00 H new ATOM 0 HG SER A 24 5.506 6.204 12.284 1.00 0.00 H new ATOM 322 N LEU A 25 8.567 6.490 7.621 1.00 0.00 N ATOM 323 CA LEU A 25 9.200 7.364 6.639 1.00 0.00 C ATOM 324 C LEU A 25 8.812 6.959 5.221 1.00 0.00 C ATOM 325 O LEU A 25 8.299 5.864 4.996 1.00 0.00 O ATOM 326 CB LEU A 25 10.721 7.322 6.796 1.00 0.00 C ATOM 327 CG LEU A 25 11.417 6.073 6.256 1.00 0.00 C ATOM 328 CD1 LEU A 25 11.810 6.268 4.800 1.00 0.00 C ATOM 329 CD2 LEU A 25 12.639 5.737 7.099 1.00 0.00 C ATOM 0 H LEU A 25 8.953 5.547 7.657 1.00 0.00 H new ATOM 0 HA LEU A 25 8.851 8.381 6.815 1.00 0.00 H new ATOM 0 HB2 LEU A 25 11.142 8.194 6.295 1.00 0.00 H new ATOM 0 HB3 LEU A 25 10.960 7.417 7.855 1.00 0.00 H new ATOM 0 HG LEU A 25 10.719 5.238 6.314 1.00 0.00 H new ATOM 0 HD11 LEU A 25 12.304 5.368 4.433 1.00 0.00 H new ATOM 0 HD12 LEU A 25 10.917 6.460 4.205 1.00 0.00 H new ATOM 0 HD13 LEU A 25 12.491 7.115 4.717 1.00 0.00 H new ATOM 0 HD21 LEU A 25 13.122 4.845 6.700 1.00 0.00 H new ATOM 0 HD22 LEU A 25 13.340 6.572 7.073 1.00 0.00 H new ATOM 0 HD23 LEU A 25 12.332 5.553 8.128 1.00 0.00 H new ATOM 341 N GLU A 26 9.064 7.850 4.267 1.00 0.00 N ATOM 342 CA GLU A 26 8.743 7.584 2.870 1.00 0.00 C ATOM 343 C GLU A 26 10.000 7.618 2.006 1.00 0.00 C ATOM 344 O GLU A 26 10.999 8.242 2.366 1.00 0.00 O ATOM 345 CB GLU A 26 7.728 8.606 2.353 1.00 0.00 C ATOM 346 CG GLU A 26 6.445 8.654 3.166 1.00 0.00 C ATOM 347 CD GLU A 26 5.807 10.030 3.167 1.00 0.00 C ATOM 348 OE1 GLU A 26 6.548 11.028 3.280 1.00 0.00 O ATOM 349 OE2 GLU A 26 4.565 10.107 3.055 1.00 0.00 O ATOM 0 H GLU A 26 9.489 8.762 4.436 1.00 0.00 H new ATOM 0 HA GLU A 26 8.308 6.587 2.808 1.00 0.00 H new ATOM 0 HB2 GLU A 26 8.187 9.595 2.355 1.00 0.00 H new ATOM 0 HB3 GLU A 26 7.483 8.371 1.317 1.00 0.00 H new ATOM 0 HG2 GLU A 26 5.737 7.929 2.764 1.00 0.00 H new ATOM 0 HG3 GLU A 26 6.658 8.356 4.192 1.00 0.00 H new ATOM 356 N THR A 27 9.944 6.942 0.862 1.00 0.00 N ATOM 357 CA THR A 27 11.078 6.893 -0.053 1.00 0.00 C ATOM 358 C THR A 27 10.697 7.428 -1.428 1.00 0.00 C ATOM 359 O THR A 27 9.552 7.817 -1.659 1.00 0.00 O ATOM 360 CB THR A 27 11.616 5.457 -0.204 1.00 0.00 C ATOM 361 OG1 THR A 27 10.553 4.572 -0.574 1.00 0.00 O ATOM 362 CG2 THR A 27 12.253 4.979 1.092 1.00 0.00 C ATOM 0 H THR A 27 9.125 6.421 0.547 1.00 0.00 H new ATOM 0 HA THR A 27 11.858 7.522 0.375 1.00 0.00 H new ATOM 0 HB THR A 27 12.376 5.457 -0.985 1.00 0.00 H new ATOM 0 HG1 THR A 27 10.459 4.563 -1.549 1.00 0.00 H new ATOM 0 HG21 THR A 27 12.625 3.963 0.961 1.00 0.00 H new ATOM 0 HG22 THR A 27 13.081 5.638 1.355 1.00 0.00 H new ATOM 0 HG23 THR A 27 11.510 4.993 1.889 1.00 0.00 H new ATOM 370 N ASP A 28 11.664 7.445 -2.339 1.00 0.00 N ATOM 371 CA ASP A 28 11.430 7.931 -3.694 1.00 0.00 C ATOM 372 C ASP A 28 10.265 7.189 -4.344 1.00 0.00 C ATOM 373 O ASP A 28 9.412 7.798 -4.989 1.00 0.00 O ATOM 374 CB ASP A 28 12.691 7.768 -4.543 1.00 0.00 C ATOM 375 CG ASP A 28 13.010 6.314 -4.833 1.00 0.00 C ATOM 376 OD1 ASP A 28 12.853 5.478 -3.919 1.00 0.00 O ATOM 377 OD2 ASP A 28 13.415 6.012 -5.975 1.00 0.00 O ATOM 0 H ASP A 28 12.617 7.128 -2.164 1.00 0.00 H new ATOM 0 HA ASP A 28 11.176 8.989 -3.635 1.00 0.00 H new ATOM 0 HB2 ASP A 28 12.564 8.304 -5.484 1.00 0.00 H new ATOM 0 HB3 ASP A 28 13.535 8.226 -4.027 1.00 0.00 H new ATOM 382 N SER A 29 10.238 5.872 -4.169 1.00 0.00 N ATOM 383 CA SER A 29 9.181 5.047 -4.742 1.00 0.00 C ATOM 384 C SER A 29 8.573 4.131 -3.685 1.00 0.00 C ATOM 385 O SER A 29 9.265 3.665 -2.780 1.00 0.00 O ATOM 386 CB SER A 29 9.729 4.213 -5.902 1.00 0.00 C ATOM 387 OG SER A 29 11.018 3.706 -5.601 1.00 0.00 O ATOM 0 H SER A 29 10.936 5.353 -3.635 1.00 0.00 H new ATOM 0 HA SER A 29 8.400 5.709 -5.116 1.00 0.00 H new ATOM 0 HB2 SER A 29 9.050 3.387 -6.113 1.00 0.00 H new ATOM 0 HB3 SER A 29 9.776 4.824 -6.803 1.00 0.00 H new ATOM 0 HG SER A 29 11.346 3.176 -6.357 1.00 0.00 H new ATOM 393 N MET A 30 7.274 3.877 -3.806 1.00 0.00 N ATOM 394 CA MET A 30 6.572 3.016 -2.862 1.00 0.00 C ATOM 395 C MET A 30 5.370 2.350 -3.524 1.00 0.00 C ATOM 396 O MET A 30 4.816 2.869 -4.493 1.00 0.00 O ATOM 397 CB MET A 30 6.117 3.823 -1.644 1.00 0.00 C ATOM 398 CG MET A 30 7.260 4.264 -0.745 1.00 0.00 C ATOM 399 SD MET A 30 6.693 5.177 0.703 1.00 0.00 S ATOM 400 CE MET A 30 6.351 3.833 1.837 1.00 0.00 C ATOM 0 H MET A 30 6.686 4.255 -4.549 1.00 0.00 H new ATOM 0 HA MET A 30 7.262 2.238 -2.536 1.00 0.00 H new ATOM 0 HB2 MET A 30 5.573 4.704 -1.985 1.00 0.00 H new ATOM 0 HB3 MET A 30 5.418 3.223 -1.061 1.00 0.00 H new ATOM 0 HG2 MET A 30 7.821 3.387 -0.420 1.00 0.00 H new ATOM 0 HG3 MET A 30 7.947 4.888 -1.317 1.00 0.00 H new ATOM 0 HE1 MET A 30 5.323 3.909 2.193 1.00 0.00 H new ATOM 0 HE2 MET A 30 6.488 2.881 1.324 1.00 0.00 H new ATOM 0 HE3 MET A 30 7.033 3.890 2.685 1.00 0.00 H new ATOM 410 N ILE A 31 4.973 1.198 -2.994 1.00 0.00 N ATOM 411 CA ILE A 31 3.836 0.462 -3.534 1.00 0.00 C ATOM 412 C ILE A 31 2.640 0.527 -2.589 1.00 0.00 C ATOM 413 O ILE A 31 2.770 0.277 -1.391 1.00 0.00 O ATOM 414 CB ILE A 31 4.192 -1.014 -3.792 1.00 0.00 C ATOM 415 CG1 ILE A 31 4.652 -1.685 -2.496 1.00 0.00 C ATOM 416 CG2 ILE A 31 5.269 -1.120 -4.861 1.00 0.00 C ATOM 417 CD1 ILE A 31 4.986 -3.151 -2.660 1.00 0.00 C ATOM 0 H ILE A 31 5.421 0.754 -2.192 1.00 0.00 H new ATOM 0 HA ILE A 31 3.575 0.935 -4.481 1.00 0.00 H new ATOM 0 HB ILE A 31 3.301 -1.530 -4.149 1.00 0.00 H new ATOM 0 HG12 ILE A 31 5.529 -1.161 -2.117 1.00 0.00 H new ATOM 0 HG13 ILE A 31 3.869 -1.581 -1.745 1.00 0.00 H new ATOM 0 HG21 ILE A 31 5.510 -2.169 -5.032 1.00 0.00 H new ATOM 0 HG22 ILE A 31 4.907 -0.675 -5.788 1.00 0.00 H new ATOM 0 HG23 ILE A 31 6.163 -0.592 -4.530 1.00 0.00 H new ATOM 0 HD11 ILE A 31 5.304 -3.561 -1.702 1.00 0.00 H new ATOM 0 HD12 ILE A 31 4.104 -3.688 -3.010 1.00 0.00 H new ATOM 0 HD13 ILE A 31 5.790 -3.262 -3.387 1.00 0.00 H new ATOM 429 N GLN A 32 1.477 0.862 -3.138 1.00 0.00 N ATOM 430 CA GLN A 32 0.258 0.959 -2.344 1.00 0.00 C ATOM 431 C GLN A 32 -0.567 -0.319 -2.456 1.00 0.00 C ATOM 432 O GLN A 32 -1.000 -0.698 -3.545 1.00 0.00 O ATOM 433 CB GLN A 32 -0.576 2.159 -2.795 1.00 0.00 C ATOM 434 CG GLN A 32 -1.811 2.397 -1.942 1.00 0.00 C ATOM 435 CD GLN A 32 -2.607 3.606 -2.391 1.00 0.00 C ATOM 436 OE1 GLN A 32 -2.861 3.790 -3.582 1.00 0.00 O ATOM 437 NE2 GLN A 32 -3.006 4.440 -1.438 1.00 0.00 N ATOM 0 H GLN A 32 1.353 1.071 -4.129 1.00 0.00 H new ATOM 0 HA GLN A 32 0.544 1.096 -1.301 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.048 3.053 -2.774 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.883 2.009 -3.830 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -2.448 1.513 -1.978 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.510 2.531 -0.903 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.774 4.249 -0.463 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -3.545 5.271 -1.681 1.00 0.00 H new ATOM 446 N CYS A 33 -0.781 -0.980 -1.323 1.00 0.00 N ATOM 447 CA CYS A 33 -1.554 -2.216 -1.293 1.00 0.00 C ATOM 448 C CYS A 33 -2.861 -2.059 -2.064 1.00 0.00 C ATOM 449 O CYS A 33 -3.457 -0.982 -2.083 1.00 0.00 O ATOM 450 CB CYS A 33 -1.847 -2.624 0.152 1.00 0.00 C ATOM 451 SG CYS A 33 -2.045 -4.419 0.393 1.00 0.00 S ATOM 0 H CYS A 33 -0.430 -0.680 -0.413 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.962 -2.997 -1.771 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.037 -2.270 0.789 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -2.756 -2.121 0.483 1.00 0.00 H new ATOM 0 HG CYS A 33 -2.755 -4.911 -0.578 1.00 0.00 H new ATOM 456 N GLU A 34 -3.302 -3.142 -2.698 1.00 0.00 N ATOM 457 CA GLU A 34 -4.538 -3.123 -3.471 1.00 0.00 C ATOM 458 C GLU A 34 -5.742 -2.882 -2.565 1.00 0.00 C ATOM 459 O GLU A 34 -6.593 -2.042 -2.856 1.00 0.00 O ATOM 460 CB GLU A 34 -4.712 -4.442 -4.228 1.00 0.00 C ATOM 461 CG GLU A 34 -4.095 -4.431 -5.617 1.00 0.00 C ATOM 462 CD GLU A 34 -2.653 -3.963 -5.612 1.00 0.00 C ATOM 463 OE1 GLU A 34 -1.920 -4.312 -4.663 1.00 0.00 O ATOM 464 OE2 GLU A 34 -2.258 -3.246 -6.555 1.00 0.00 O ATOM 0 H GLU A 34 -2.822 -4.042 -2.691 1.00 0.00 H new ATOM 0 HA GLU A 34 -4.475 -2.305 -4.189 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -4.263 -5.247 -3.646 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -5.776 -4.665 -4.313 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -4.146 -5.434 -6.041 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -4.682 -3.781 -6.266 1.00 0.00 H new ATOM 471 N ASP A 35 -5.807 -3.626 -1.466 1.00 0.00 N ATOM 472 CA ASP A 35 -6.905 -3.494 -0.516 1.00 0.00 C ATOM 473 C ASP A 35 -7.233 -2.025 -0.265 1.00 0.00 C ATOM 474 O ASP A 35 -6.347 -1.177 -0.153 1.00 0.00 O ATOM 475 CB ASP A 35 -6.554 -4.184 0.802 1.00 0.00 C ATOM 476 CG ASP A 35 -7.773 -4.432 1.669 1.00 0.00 C ATOM 477 OD1 ASP A 35 -8.267 -3.466 2.287 1.00 0.00 O ATOM 478 OD2 ASP A 35 -8.232 -5.592 1.730 1.00 0.00 O ATOM 0 H ASP A 35 -5.111 -4.327 -1.211 1.00 0.00 H new ATOM 0 HA ASP A 35 -7.784 -3.975 -0.945 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -6.062 -5.134 0.592 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -5.840 -3.570 1.351 1.00 0.00 H new ATOM 483 N PRO A 36 -8.535 -1.716 -0.176 1.00 0.00 N ATOM 484 CA PRO A 36 -9.009 -0.349 0.062 1.00 0.00 C ATOM 485 C PRO A 36 -8.696 0.135 1.474 1.00 0.00 C ATOM 486 O PRO A 36 -8.124 1.209 1.660 1.00 0.00 O ATOM 487 CB PRO A 36 -10.522 -0.458 -0.143 1.00 0.00 C ATOM 488 CG PRO A 36 -10.842 -1.884 0.146 1.00 0.00 C ATOM 489 CD PRO A 36 -9.644 -2.676 -0.300 1.00 0.00 C ATOM 0 HA PRO A 36 -8.526 0.371 -0.599 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -11.061 0.212 0.526 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -10.804 -0.187 -1.160 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -11.035 -2.033 1.208 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -11.739 -2.199 -0.388 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -9.487 -3.554 0.326 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -9.756 -3.031 -1.325 1.00 0.00 H new ATOM 497 N ARG A 37 -9.076 -0.664 2.466 1.00 0.00 N ATOM 498 CA ARG A 37 -8.836 -0.316 3.862 1.00 0.00 C ATOM 499 C ARG A 37 -7.342 -0.169 4.137 1.00 0.00 C ATOM 500 O ARG A 37 -6.915 0.757 4.826 1.00 0.00 O ATOM 501 CB ARG A 37 -9.434 -1.379 4.785 1.00 0.00 C ATOM 502 CG ARG A 37 -10.954 -1.398 4.788 1.00 0.00 C ATOM 503 CD ARG A 37 -11.522 -0.358 5.741 1.00 0.00 C ATOM 504 NE ARG A 37 -12.855 -0.721 6.215 1.00 0.00 N ATOM 505 CZ ARG A 37 -13.516 -0.037 7.142 1.00 0.00 C ATOM 506 NH1 ARG A 37 -12.971 1.039 7.692 1.00 0.00 N ATOM 507 NH2 ARG A 37 -14.726 -0.429 7.521 1.00 0.00 N ATOM 0 H ARG A 37 -9.551 -1.556 2.329 1.00 0.00 H new ATOM 0 HA ARG A 37 -9.320 0.640 4.060 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -9.067 -2.360 4.481 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -9.079 -1.207 5.801 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -11.323 -1.210 3.780 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -11.306 -2.388 5.077 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -10.853 -0.244 6.594 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -11.566 0.608 5.239 1.00 0.00 H new ATOM 0 HE ARG A 37 -13.303 -1.544 5.812 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -12.041 1.344 7.404 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -13.481 1.562 8.404 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -15.149 -1.256 7.100 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -15.233 0.097 8.233 1.00 0.00 H new ATOM 521 N CYS A 38 -6.553 -1.091 3.594 1.00 0.00 N ATOM 522 CA CYS A 38 -5.108 -1.066 3.782 1.00 0.00 C ATOM 523 C CYS A 38 -4.501 0.193 3.168 1.00 0.00 C ATOM 524 O CYS A 38 -4.042 1.085 3.882 1.00 0.00 O ATOM 525 CB CYS A 38 -4.470 -2.309 3.157 1.00 0.00 C ATOM 526 SG CYS A 38 -2.925 -2.838 3.964 1.00 0.00 S ATOM 0 H CYS A 38 -6.891 -1.864 3.021 1.00 0.00 H new ATOM 0 HA CYS A 38 -4.906 -1.061 4.853 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -5.186 -3.130 3.195 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.268 -2.110 2.105 1.00 0.00 H new ATOM 0 HG CYS A 38 -2.989 -4.108 4.234 1.00 0.00 H new ATOM 531 N HIS A 39 -4.503 0.258 1.841 1.00 0.00 N ATOM 532 CA HIS A 39 -3.954 1.408 1.131 1.00 0.00 C ATOM 533 C HIS A 39 -2.635 1.853 1.756 1.00 0.00 C ATOM 534 O HIS A 39 -2.333 3.045 1.808 1.00 0.00 O ATOM 535 CB HIS A 39 -4.953 2.565 1.141 1.00 0.00 C ATOM 536 CG HIS A 39 -5.942 2.512 0.018 1.00 0.00 C ATOM 537 ND1 HIS A 39 -7.137 3.201 0.034 1.00 0.00 N ATOM 538 CD2 HIS A 39 -5.908 1.849 -1.162 1.00 0.00 C ATOM 539 CE1 HIS A 39 -7.795 2.962 -1.087 1.00 0.00 C ATOM 540 NE2 HIS A 39 -7.071 2.145 -1.830 1.00 0.00 N ATOM 0 H HIS A 39 -4.878 -0.472 1.235 1.00 0.00 H new ATOM 0 HA HIS A 39 -3.765 1.111 0.099 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -5.491 2.561 2.089 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -4.406 3.507 1.089 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -5.114 1.207 -1.513 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -8.761 3.366 -1.351 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -7.333 1.791 -2.750 1.00 0.00 H new ATOM 549 N VAL A 40 -1.854 0.887 2.229 1.00 0.00 N ATOM 550 CA VAL A 40 -0.568 1.180 2.850 1.00 0.00 C ATOM 551 C VAL A 40 0.547 1.219 1.812 1.00 0.00 C ATOM 552 O VAL A 40 0.517 0.484 0.825 1.00 0.00 O ATOM 553 CB VAL A 40 -0.215 0.137 3.928 1.00 0.00 C ATOM 554 CG1 VAL A 40 -1.398 -0.094 4.856 1.00 0.00 C ATOM 555 CG2 VAL A 40 0.229 -1.167 3.282 1.00 0.00 C ATOM 0 H VAL A 40 -2.089 -0.105 2.194 1.00 0.00 H new ATOM 0 HA VAL A 40 -0.658 2.160 3.319 1.00 0.00 H new ATOM 0 HB VAL A 40 0.613 0.522 4.523 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -1.130 -0.834 5.610 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -1.665 0.843 5.345 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -2.248 -0.457 4.278 1.00 0.00 H new ATOM 0 HG21 VAL A 40 0.474 -1.892 4.058 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -0.577 -1.558 2.661 1.00 0.00 H new ATOM 0 HG23 VAL A 40 1.108 -0.986 2.664 1.00 0.00 H new ATOM 565 N TRP A 41 1.531 2.081 2.041 1.00 0.00 N ATOM 566 CA TRP A 41 2.658 2.216 1.125 1.00 0.00 C ATOM 567 C TRP A 41 3.889 1.499 1.667 1.00 0.00 C ATOM 568 O TRP A 41 4.413 1.859 2.720 1.00 0.00 O ATOM 569 CB TRP A 41 2.975 3.694 0.889 1.00 0.00 C ATOM 570 CG TRP A 41 1.931 4.405 0.082 1.00 0.00 C ATOM 571 CD1 TRP A 41 0.778 4.968 0.549 1.00 0.00 C ATOM 572 CD2 TRP A 41 1.944 4.626 -1.332 1.00 0.00 C ATOM 573 NE1 TRP A 41 0.073 5.526 -0.490 1.00 0.00 N ATOM 574 CE2 TRP A 41 0.768 5.331 -1.654 1.00 0.00 C ATOM 575 CE3 TRP A 41 2.836 4.299 -2.357 1.00 0.00 C ATOM 576 CZ2 TRP A 41 0.463 5.712 -2.958 1.00 0.00 C ATOM 577 CZ3 TRP A 41 2.531 4.678 -3.651 1.00 0.00 C ATOM 578 CH2 TRP A 41 1.353 5.379 -3.942 1.00 0.00 C ATOM 0 H TRP A 41 1.571 2.697 2.853 1.00 0.00 H new ATOM 0 HA TRP A 41 2.381 1.755 0.177 1.00 0.00 H new ATOM 0 HB2 TRP A 41 3.082 4.193 1.852 1.00 0.00 H new ATOM 0 HB3 TRP A 41 3.935 3.775 0.380 1.00 0.00 H new ATOM 0 HD1 TRP A 41 0.466 4.974 1.583 1.00 0.00 H new ATOM 0 HE1 TRP A 41 -0.823 6.007 -0.408 1.00 0.00 H new ATOM 0 HE3 TRP A 41 3.747 3.760 -2.142 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 -0.445 6.252 -3.185 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 3.212 4.430 -4.451 1.00 0.00 H new ATOM 0 HH2 TRP A 41 1.144 5.662 -4.963 1.00 0.00 H new ATOM 589 N GLN A 42 4.345 0.484 0.940 1.00 0.00 N ATOM 590 CA GLN A 42 5.515 -0.284 1.350 1.00 0.00 C ATOM 591 C GLN A 42 6.744 0.125 0.545 1.00 0.00 C ATOM 592 O GLN A 42 6.709 0.159 -0.686 1.00 0.00 O ATOM 593 CB GLN A 42 5.254 -1.781 1.180 1.00 0.00 C ATOM 594 CG GLN A 42 4.711 -2.450 2.433 1.00 0.00 C ATOM 595 CD GLN A 42 3.196 -2.471 2.473 1.00 0.00 C ATOM 596 OE1 GLN A 42 2.532 -2.065 1.518 1.00 0.00 O ATOM 597 NE2 GLN A 42 2.639 -2.945 3.581 1.00 0.00 N ATOM 0 H GLN A 42 3.922 0.174 0.065 1.00 0.00 H new ATOM 0 HA GLN A 42 5.706 -0.073 2.402 1.00 0.00 H new ATOM 0 HB2 GLN A 42 4.546 -1.928 0.364 1.00 0.00 H new ATOM 0 HB3 GLN A 42 6.182 -2.273 0.889 1.00 0.00 H new ATOM 0 HG2 GLN A 42 5.086 -3.472 2.486 1.00 0.00 H new ATOM 0 HG3 GLN A 42 5.087 -1.926 3.312 1.00 0.00 H new ATOM 0 HE21 GLN A 42 3.227 -3.271 4.348 1.00 0.00 H new ATOM 0 HE22 GLN A 42 1.623 -2.983 3.665 1.00 0.00 H new ATOM 606 N HIS A 43 7.829 0.435 1.247 1.00 0.00 N ATOM 607 CA HIS A 43 9.070 0.842 0.597 1.00 0.00 C ATOM 608 C HIS A 43 9.488 -0.175 -0.460 1.00 0.00 C ATOM 609 O HIS A 43 9.641 -1.362 -0.169 1.00 0.00 O ATOM 610 CB HIS A 43 10.183 1.006 1.632 1.00 0.00 C ATOM 611 CG HIS A 43 9.941 2.123 2.600 1.00 0.00 C ATOM 612 ND1 HIS A 43 9.938 1.947 3.967 1.00 0.00 N ATOM 613 CD2 HIS A 43 9.693 3.437 2.391 1.00 0.00 C ATOM 614 CE1 HIS A 43 9.698 3.104 4.558 1.00 0.00 C ATOM 615 NE2 HIS A 43 9.546 4.025 3.624 1.00 0.00 N ATOM 0 H HIS A 43 7.874 0.412 2.266 1.00 0.00 H new ATOM 0 HA HIS A 43 8.897 1.800 0.106 1.00 0.00 H new ATOM 0 HB2 HIS A 43 10.293 0.074 2.186 1.00 0.00 H new ATOM 0 HB3 HIS A 43 11.126 1.183 1.115 1.00 0.00 H new ATOM 0 HD2 HIS A 43 9.624 3.931 1.433 1.00 0.00 H new ATOM 0 HE1 HIS A 43 9.637 3.269 5.624 1.00 0.00 H new ATOM 0 HE2 HIS A 43 9.351 5.012 3.791 1.00 0.00 H new ATOM 623 N VAL A 44 9.671 0.296 -1.690 1.00 0.00 N ATOM 624 CA VAL A 44 10.072 -0.572 -2.790 1.00 0.00 C ATOM 625 C VAL A 44 11.321 -1.371 -2.433 1.00 0.00 C ATOM 626 O VAL A 44 11.488 -2.509 -2.869 1.00 0.00 O ATOM 627 CB VAL A 44 10.343 0.236 -4.073 1.00 0.00 C ATOM 628 CG1 VAL A 44 10.967 -0.649 -5.141 1.00 0.00 C ATOM 629 CG2 VAL A 44 9.058 0.873 -4.582 1.00 0.00 C ATOM 0 H VAL A 44 9.548 1.275 -1.949 1.00 0.00 H new ATOM 0 HA VAL A 44 9.244 -1.258 -2.969 1.00 0.00 H new ATOM 0 HB VAL A 44 11.049 1.032 -3.837 1.00 0.00 H new ATOM 0 HG11 VAL A 44 11.151 -0.060 -6.040 1.00 0.00 H new ATOM 0 HG12 VAL A 44 11.910 -1.054 -4.773 1.00 0.00 H new ATOM 0 HG13 VAL A 44 10.288 -1.468 -5.377 1.00 0.00 H new ATOM 0 HG21 VAL A 44 9.267 1.440 -5.489 1.00 0.00 H new ATOM 0 HG22 VAL A 44 8.328 0.094 -4.802 1.00 0.00 H new ATOM 0 HG23 VAL A 44 8.657 1.542 -3.820 1.00 0.00 H new ATOM 639 N GLY A 45 12.196 -0.766 -1.635 1.00 0.00 N ATOM 640 CA GLY A 45 13.418 -1.436 -1.232 1.00 0.00 C ATOM 641 C GLY A 45 13.281 -2.140 0.103 1.00 0.00 C ATOM 642 O GLY A 45 14.238 -2.218 0.873 1.00 0.00 O ATOM 0 H GLY A 45 12.080 0.176 -1.261 1.00 0.00 H new ATOM 0 HA2 GLY A 45 13.699 -2.162 -1.995 1.00 0.00 H new ATOM 0 HA3 GLY A 45 14.226 -0.707 -1.173 1.00 0.00 H new ATOM 646 N CYS A 46 12.086 -2.653 0.379 1.00 0.00 N ATOM 647 CA CYS A 46 11.825 -3.353 1.631 1.00 0.00 C ATOM 648 C CYS A 46 11.173 -4.708 1.371 1.00 0.00 C ATOM 649 O CYS A 46 11.554 -5.716 1.965 1.00 0.00 O ATOM 650 CB CYS A 46 10.925 -2.507 2.534 1.00 0.00 C ATOM 651 SG CYS A 46 11.833 -1.396 3.657 1.00 0.00 S ATOM 0 H CYS A 46 11.283 -2.597 -0.248 1.00 0.00 H new ATOM 0 HA CYS A 46 12.779 -3.518 2.132 1.00 0.00 H new ATOM 0 HB2 CYS A 46 10.259 -1.911 1.910 1.00 0.00 H new ATOM 0 HB3 CYS A 46 10.296 -3.171 3.127 1.00 0.00 H new ATOM 0 HG CYS A 46 12.257 -2.070 4.685 1.00 0.00 H new ATOM 656 N VAL A 47 10.189 -4.723 0.478 1.00 0.00 N ATOM 657 CA VAL A 47 9.485 -5.954 0.137 1.00 0.00 C ATOM 658 C VAL A 47 9.863 -6.435 -1.259 1.00 0.00 C ATOM 659 O VAL A 47 9.920 -7.637 -1.518 1.00 0.00 O ATOM 660 CB VAL A 47 7.958 -5.764 0.207 1.00 0.00 C ATOM 661 CG1 VAL A 47 7.496 -5.680 1.654 1.00 0.00 C ATOM 662 CG2 VAL A 47 7.539 -4.524 -0.568 1.00 0.00 C ATOM 0 H VAL A 47 9.861 -3.897 -0.023 1.00 0.00 H new ATOM 0 HA VAL A 47 9.785 -6.704 0.869 1.00 0.00 H new ATOM 0 HB VAL A 47 7.480 -6.630 -0.252 1.00 0.00 H new ATOM 0 HG11 VAL A 47 6.415 -5.546 1.683 1.00 0.00 H new ATOM 0 HG12 VAL A 47 7.762 -6.600 2.175 1.00 0.00 H new ATOM 0 HG13 VAL A 47 7.980 -4.834 2.142 1.00 0.00 H new ATOM 0 HG21 VAL A 47 6.457 -4.406 -0.508 1.00 0.00 H new ATOM 0 HG22 VAL A 47 8.025 -3.647 -0.141 1.00 0.00 H new ATOM 0 HG23 VAL A 47 7.835 -4.630 -1.612 1.00 0.00 H new ATOM 672 N ILE A 48 10.120 -5.488 -2.156 1.00 0.00 N ATOM 673 CA ILE A 48 10.495 -5.816 -3.526 1.00 0.00 C ATOM 674 C ILE A 48 11.999 -6.035 -3.647 1.00 0.00 C ATOM 675 O ILE A 48 12.796 -5.219 -3.182 1.00 0.00 O ATOM 676 CB ILE A 48 10.068 -4.708 -4.506 1.00 0.00 C ATOM 677 CG1 ILE A 48 8.665 -4.203 -4.160 1.00 0.00 C ATOM 678 CG2 ILE A 48 10.113 -5.221 -5.938 1.00 0.00 C ATOM 679 CD1 ILE A 48 7.606 -5.281 -4.209 1.00 0.00 C ATOM 0 H ILE A 48 10.075 -4.488 -1.958 1.00 0.00 H new ATOM 0 HA ILE A 48 9.975 -6.738 -3.784 1.00 0.00 H new ATOM 0 HB ILE A 48 10.766 -3.876 -4.416 1.00 0.00 H new ATOM 0 HG12 ILE A 48 8.681 -3.766 -3.162 1.00 0.00 H new ATOM 0 HG13 ILE A 48 8.393 -3.406 -4.853 1.00 0.00 H new ATOM 0 HG21 ILE A 48 9.808 -4.426 -6.619 1.00 0.00 H new ATOM 0 HG22 ILE A 48 11.128 -5.537 -6.180 1.00 0.00 H new ATOM 0 HG23 ILE A 48 9.435 -6.068 -6.043 1.00 0.00 H new ATOM 0 HD11 ILE A 48 6.637 -4.851 -3.953 1.00 0.00 H new ATOM 0 HD12 ILE A 48 7.562 -5.702 -5.213 1.00 0.00 H new ATOM 0 HD13 ILE A 48 7.854 -6.067 -3.496 1.00 0.00 H new ATOM 850 N LEU A 60 6.962 -2.256 -10.898 1.00 0.00 N ATOM 851 CA LEU A 60 6.172 -2.802 -9.800 1.00 0.00 C ATOM 852 C LEU A 60 5.151 -3.812 -10.313 1.00 0.00 C ATOM 853 O LEU A 60 4.622 -3.689 -11.418 1.00 0.00 O ATOM 854 CB LEU A 60 5.459 -1.675 -9.049 1.00 0.00 C ATOM 855 CG LEU A 60 4.293 -1.013 -9.783 1.00 0.00 C ATOM 856 CD1 LEU A 60 3.006 -1.791 -9.551 1.00 0.00 C ATOM 857 CD2 LEU A 60 4.132 0.432 -9.335 1.00 0.00 C ATOM 0 HA LEU A 60 6.850 -3.314 -9.117 1.00 0.00 H new ATOM 0 HB2 LEU A 60 5.089 -2.073 -8.104 1.00 0.00 H new ATOM 0 HB3 LEU A 60 6.193 -0.906 -8.806 1.00 0.00 H new ATOM 0 HG LEU A 60 4.511 -1.019 -10.851 1.00 0.00 H new ATOM 0 HD11 LEU A 60 2.187 -1.305 -10.081 1.00 0.00 H new ATOM 0 HD12 LEU A 60 3.125 -2.809 -9.921 1.00 0.00 H new ATOM 0 HD13 LEU A 60 2.784 -1.817 -8.484 1.00 0.00 H new ATOM 0 HD21 LEU A 60 3.297 0.887 -9.868 1.00 0.00 H new ATOM 0 HD22 LEU A 60 3.937 0.461 -8.263 1.00 0.00 H new ATOM 0 HD23 LEU A 60 5.046 0.984 -9.553 1.00 0.00 H new ATOM 869 N PRO A 61 4.865 -4.834 -9.493 1.00 0.00 N ATOM 870 CA PRO A 61 3.903 -5.883 -9.841 1.00 0.00 C ATOM 871 C PRO A 61 2.468 -5.370 -9.862 1.00 0.00 C ATOM 872 O PRO A 61 2.049 -4.636 -8.968 1.00 0.00 O ATOM 873 CB PRO A 61 4.086 -6.916 -8.727 1.00 0.00 C ATOM 874 CG PRO A 61 4.613 -6.137 -7.571 1.00 0.00 C ATOM 875 CD PRO A 61 5.458 -5.043 -8.161 1.00 0.00 C ATOM 0 HA PRO A 61 4.077 -6.280 -10.841 1.00 0.00 H new ATOM 0 HB2 PRO A 61 3.143 -7.403 -8.479 1.00 0.00 H new ATOM 0 HB3 PRO A 61 4.781 -7.701 -9.025 1.00 0.00 H new ATOM 0 HG2 PRO A 61 3.799 -5.723 -6.975 1.00 0.00 H new ATOM 0 HG3 PRO A 61 5.202 -6.771 -6.909 1.00 0.00 H new ATOM 0 HD2 PRO A 61 5.420 -4.136 -7.557 1.00 0.00 H new ATOM 0 HD3 PRO A 61 6.505 -5.337 -8.229 1.00 0.00 H new ATOM 883 N GLU A 62 1.719 -5.762 -10.889 1.00 0.00 N ATOM 884 CA GLU A 62 0.330 -5.340 -11.025 1.00 0.00 C ATOM 885 C GLU A 62 -0.372 -5.333 -9.670 1.00 0.00 C ATOM 886 O GLU A 62 -0.992 -4.341 -9.285 1.00 0.00 O ATOM 887 CB GLU A 62 -0.415 -6.263 -11.992 1.00 0.00 C ATOM 888 CG GLU A 62 -0.055 -6.034 -13.450 1.00 0.00 C ATOM 889 CD GLU A 62 -0.318 -7.253 -14.314 1.00 0.00 C ATOM 890 OE1 GLU A 62 0.284 -8.313 -14.044 1.00 0.00 O ATOM 891 OE2 GLU A 62 -1.125 -7.145 -15.261 1.00 0.00 O ATOM 0 H GLU A 62 2.051 -6.370 -11.638 1.00 0.00 H new ATOM 0 HA GLU A 62 0.323 -4.326 -11.424 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -0.199 -7.299 -11.731 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -1.488 -6.119 -11.864 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -0.629 -5.190 -13.834 1.00 0.00 H new ATOM 0 HG3 GLU A 62 0.998 -5.762 -13.522 1.00 0.00 H new ATOM 898 N SER A 63 -0.269 -6.446 -8.951 1.00 0.00 N ATOM 899 CA SER A 63 -0.897 -6.571 -7.641 1.00 0.00 C ATOM 900 C SER A 63 0.150 -6.802 -6.556 1.00 0.00 C ATOM 901 O SER A 63 1.299 -7.136 -6.847 1.00 0.00 O ATOM 902 CB SER A 63 -1.908 -7.720 -7.643 1.00 0.00 C ATOM 903 OG SER A 63 -1.254 -8.973 -7.741 1.00 0.00 O ATOM 0 H SER A 63 0.244 -7.274 -9.254 1.00 0.00 H new ATOM 0 HA SER A 63 -1.418 -5.638 -7.426 1.00 0.00 H new ATOM 0 HB2 SER A 63 -2.503 -7.687 -6.730 1.00 0.00 H new ATOM 0 HB3 SER A 63 -2.598 -7.600 -8.478 1.00 0.00 H new ATOM 0 HG SER A 63 -1.921 -9.691 -7.739 1.00 0.00 H new ATOM 909 N PHE A 64 -0.255 -6.622 -5.303 1.00 0.00 N ATOM 910 CA PHE A 64 0.648 -6.809 -4.173 1.00 0.00 C ATOM 911 C PHE A 64 -0.109 -6.723 -2.852 1.00 0.00 C ATOM 912 O PHE A 64 -0.894 -5.799 -2.633 1.00 0.00 O ATOM 913 CB PHE A 64 1.763 -5.761 -4.205 1.00 0.00 C ATOM 914 CG PHE A 64 2.575 -5.712 -2.942 1.00 0.00 C ATOM 915 CD1 PHE A 64 2.119 -5.011 -1.837 1.00 0.00 C ATOM 916 CD2 PHE A 64 3.793 -6.367 -2.860 1.00 0.00 C ATOM 917 CE1 PHE A 64 2.865 -4.964 -0.674 1.00 0.00 C ATOM 918 CE2 PHE A 64 4.543 -6.323 -1.700 1.00 0.00 C ATOM 919 CZ PHE A 64 4.078 -5.621 -0.605 1.00 0.00 C ATOM 0 H PHE A 64 -1.203 -6.347 -5.044 1.00 0.00 H new ATOM 0 HA PHE A 64 1.090 -7.802 -4.254 1.00 0.00 H new ATOM 0 HB2 PHE A 64 2.425 -5.971 -5.045 1.00 0.00 H new ATOM 0 HB3 PHE A 64 1.324 -4.780 -4.383 1.00 0.00 H new ATOM 0 HD1 PHE A 64 1.171 -4.496 -1.885 1.00 0.00 H new ATOM 0 HD2 PHE A 64 4.161 -6.919 -3.713 1.00 0.00 H new ATOM 0 HE1 PHE A 64 2.499 -4.414 0.180 1.00 0.00 H new ATOM 0 HE2 PHE A 64 5.492 -6.837 -1.650 1.00 0.00 H new ATOM 0 HZ PHE A 64 4.662 -5.586 0.303 1.00 0.00 H new ATOM 929 N TYR A 65 0.131 -7.691 -1.975 1.00 0.00 N ATOM 930 CA TYR A 65 -0.530 -7.727 -0.676 1.00 0.00 C ATOM 931 C TYR A 65 0.492 -7.714 0.456 1.00 0.00 C ATOM 932 O TYR A 65 1.262 -8.660 0.626 1.00 0.00 O ATOM 933 CB TYR A 65 -1.414 -8.970 -0.564 1.00 0.00 C ATOM 934 CG TYR A 65 -2.751 -8.826 -1.256 1.00 0.00 C ATOM 935 CD1 TYR A 65 -3.572 -7.734 -1.003 1.00 0.00 C ATOM 936 CD2 TYR A 65 -3.195 -9.783 -2.161 1.00 0.00 C ATOM 937 CE1 TYR A 65 -4.795 -7.598 -1.631 1.00 0.00 C ATOM 938 CE2 TYR A 65 -4.415 -9.655 -2.795 1.00 0.00 C ATOM 939 CZ TYR A 65 -5.212 -8.561 -2.527 1.00 0.00 C ATOM 940 OH TYR A 65 -6.429 -8.430 -3.156 1.00 0.00 O ATOM 0 H TYR A 65 0.779 -8.462 -2.140 1.00 0.00 H new ATOM 0 HA TYR A 65 -1.153 -6.837 -0.590 1.00 0.00 H new ATOM 0 HB2 TYR A 65 -0.884 -9.822 -0.989 1.00 0.00 H new ATOM 0 HB3 TYR A 65 -1.582 -9.193 0.490 1.00 0.00 H new ATOM 0 HD1 TYR A 65 -3.248 -6.978 -0.303 1.00 0.00 H new ATOM 0 HD2 TYR A 65 -2.575 -10.642 -2.372 1.00 0.00 H new ATOM 0 HE1 TYR A 65 -5.421 -6.743 -1.422 1.00 0.00 H new ATOM 0 HE2 TYR A 65 -4.744 -10.407 -3.497 1.00 0.00 H new ATOM 0 HH TYR A 65 -6.571 -9.192 -3.756 1.00 0.00 H new ATOM 950 N CYS A 66 0.494 -6.633 1.230 1.00 0.00 N ATOM 951 CA CYS A 66 1.421 -6.493 2.347 1.00 0.00 C ATOM 952 C CYS A 66 1.351 -7.709 3.266 1.00 0.00 C ATOM 953 O CYS A 66 0.662 -8.684 2.971 1.00 0.00 O ATOM 954 CB CYS A 66 1.109 -5.222 3.139 1.00 0.00 C ATOM 955 SG CYS A 66 -0.501 -5.253 3.991 1.00 0.00 S ATOM 0 H CYS A 66 -0.136 -5.841 1.104 1.00 0.00 H new ATOM 0 HA CYS A 66 2.431 -6.422 1.943 1.00 0.00 H new ATOM 0 HB2 CYS A 66 1.896 -5.064 3.877 1.00 0.00 H new ATOM 0 HB3 CYS A 66 1.133 -4.369 2.461 1.00 0.00 H new ATOM 0 HG CYS A 66 -1.136 -4.143 3.759 1.00 0.00 H new ATOM 960 N GLU A 67 2.070 -7.642 4.383 1.00 0.00 N ATOM 961 CA GLU A 67 2.090 -8.737 5.345 1.00 0.00 C ATOM 962 C GLU A 67 0.770 -8.817 6.107 1.00 0.00 C ATOM 963 O GLU A 67 0.433 -9.853 6.679 1.00 0.00 O ATOM 964 CB GLU A 67 3.249 -8.561 6.328 1.00 0.00 C ATOM 965 CG GLU A 67 3.020 -7.459 7.349 1.00 0.00 C ATOM 966 CD GLU A 67 2.309 -7.955 8.593 1.00 0.00 C ATOM 967 OE1 GLU A 67 1.708 -9.049 8.537 1.00 0.00 O ATOM 968 OE2 GLU A 67 2.353 -7.250 9.622 1.00 0.00 O ATOM 0 H GLU A 67 2.646 -6.841 4.643 1.00 0.00 H new ATOM 0 HA GLU A 67 2.228 -9.667 4.794 1.00 0.00 H new ATOM 0 HB2 GLU A 67 3.415 -9.502 6.853 1.00 0.00 H new ATOM 0 HB3 GLU A 67 4.159 -8.343 5.769 1.00 0.00 H new ATOM 0 HG2 GLU A 67 3.979 -7.026 7.632 1.00 0.00 H new ATOM 0 HG3 GLU A 67 2.433 -6.662 6.893 1.00 0.00 H new ATOM 975 N ILE A 68 0.029 -7.714 6.109 1.00 0.00 N ATOM 976 CA ILE A 68 -1.254 -7.658 6.800 1.00 0.00 C ATOM 977 C ILE A 68 -2.373 -8.214 5.926 1.00 0.00 C ATOM 978 O ILE A 68 -3.389 -8.694 6.430 1.00 0.00 O ATOM 979 CB ILE A 68 -1.608 -6.218 7.214 1.00 0.00 C ATOM 980 CG1 ILE A 68 -0.527 -5.648 8.135 1.00 0.00 C ATOM 981 CG2 ILE A 68 -2.967 -6.182 7.897 1.00 0.00 C ATOM 982 CD1 ILE A 68 0.562 -4.901 7.399 1.00 0.00 C ATOM 0 H ILE A 68 0.294 -6.848 5.640 1.00 0.00 H new ATOM 0 HA ILE A 68 -1.157 -8.271 7.696 1.00 0.00 H new ATOM 0 HB ILE A 68 -1.657 -5.600 6.318 1.00 0.00 H new ATOM 0 HG12 ILE A 68 -0.993 -4.977 8.856 1.00 0.00 H new ATOM 0 HG13 ILE A 68 -0.078 -6.463 8.702 1.00 0.00 H new ATOM 0 HG21 ILE A 68 -3.203 -5.157 8.184 1.00 0.00 H new ATOM 0 HG22 ILE A 68 -3.729 -6.551 7.211 1.00 0.00 H new ATOM 0 HG23 ILE A 68 -2.944 -6.811 8.787 1.00 0.00 H new ATOM 0 HD11 ILE A 68 1.293 -4.525 8.115 1.00 0.00 H new ATOM 0 HD12 ILE A 68 1.054 -5.574 6.697 1.00 0.00 H new ATOM 0 HD13 ILE A 68 0.125 -4.064 6.854 1.00 0.00 H new ATOM 994 N CYS A 69 -2.180 -8.148 4.613 1.00 0.00 N ATOM 995 CA CYS A 69 -3.171 -8.645 3.667 1.00 0.00 C ATOM 996 C CYS A 69 -3.004 -10.145 3.442 1.00 0.00 C ATOM 997 O CYS A 69 -3.962 -10.911 3.553 1.00 0.00 O ATOM 998 CB CYS A 69 -3.054 -7.902 2.335 1.00 0.00 C ATOM 999 SG CYS A 69 -3.955 -6.320 2.284 1.00 0.00 S ATOM 0 H CYS A 69 -1.345 -7.754 4.180 1.00 0.00 H new ATOM 0 HA CYS A 69 -4.160 -8.466 4.089 1.00 0.00 H new ATOM 0 HB2 CYS A 69 -2.001 -7.715 2.127 1.00 0.00 H new ATOM 0 HB3 CYS A 69 -3.427 -8.546 1.538 1.00 0.00 H new ATOM 0 HG CYS A 69 -3.218 -5.420 1.704 1.00 0.00 H new ATOM 1004 N ARG A 70 -1.781 -10.558 3.127 1.00 0.00 N ATOM 1005 CA ARG A 70 -1.487 -11.965 2.885 1.00 0.00 C ATOM 1006 C ARG A 70 -1.932 -12.823 4.066 1.00 0.00 C ATOM 1007 O ARG A 70 -2.016 -14.048 3.961 1.00 0.00 O ATOM 1008 CB ARG A 70 0.009 -12.161 2.634 1.00 0.00 C ATOM 1009 CG ARG A 70 0.861 -12.008 3.883 1.00 0.00 C ATOM 1010 CD ARG A 70 2.109 -12.876 3.816 1.00 0.00 C ATOM 1011 NE ARG A 70 3.213 -12.196 3.144 1.00 0.00 N ATOM 1012 CZ ARG A 70 4.461 -12.650 3.138 1.00 0.00 C ATOM 1013 NH1 ARG A 70 4.762 -13.780 3.764 1.00 0.00 N ATOM 1014 NH2 ARG A 70 5.411 -11.974 2.505 1.00 0.00 N ATOM 0 H ARG A 70 -0.977 -9.937 3.033 1.00 0.00 H new ATOM 0 HA ARG A 70 -2.040 -12.279 2.000 1.00 0.00 H new ATOM 0 HB2 ARG A 70 0.171 -13.153 2.213 1.00 0.00 H new ATOM 0 HB3 ARG A 70 0.341 -11.440 1.887 1.00 0.00 H new ATOM 0 HG2 ARG A 70 1.149 -10.964 4.003 1.00 0.00 H new ATOM 0 HG3 ARG A 70 0.274 -12.280 4.761 1.00 0.00 H new ATOM 0 HD2 ARG A 70 2.414 -13.151 4.826 1.00 0.00 H new ATOM 0 HD3 ARG A 70 1.879 -13.802 3.289 1.00 0.00 H new ATOM 0 HE ARG A 70 3.015 -11.325 2.652 1.00 0.00 H new ATOM 0 HH11 ARG A 70 4.034 -14.302 4.251 1.00 0.00 H new ATOM 0 HH12 ARG A 70 5.721 -14.127 3.758 1.00 0.00 H new ATOM 0 HH21 ARG A 70 5.183 -11.105 2.022 1.00 0.00 H new ATOM 0 HH22 ARG A 70 6.369 -12.324 2.501 1.00 0.00 H new ATOM 1028 N LEU A 71 -2.215 -12.174 5.190 1.00 0.00 N ATOM 1029 CA LEU A 71 -2.650 -12.877 6.391 1.00 0.00 C ATOM 1030 C LEU A 71 -4.172 -12.958 6.453 1.00 0.00 C ATOM 1031 O LEU A 71 -4.734 -13.930 6.959 1.00 0.00 O ATOM 1032 CB LEU A 71 -2.115 -12.174 7.640 1.00 0.00 C ATOM 1033 CG LEU A 71 -3.037 -11.131 8.271 1.00 0.00 C ATOM 1034 CD1 LEU A 71 -3.992 -11.789 9.256 1.00 0.00 C ATOM 1035 CD2 LEU A 71 -2.223 -10.045 8.959 1.00 0.00 C ATOM 0 H LEU A 71 -2.151 -11.161 5.294 1.00 0.00 H new ATOM 0 HA LEU A 71 -2.251 -13.891 6.353 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -1.890 -12.932 8.390 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -1.173 -11.689 7.384 1.00 0.00 H new ATOM 0 HG LEU A 71 -3.626 -10.668 7.479 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -4.641 -11.031 9.695 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -4.600 -12.529 8.735 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -3.421 -12.279 10.044 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -2.896 -9.311 9.402 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -1.608 -10.491 9.740 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -1.581 -9.553 8.228 1.00 0.00 H new ATOM 1047 N THR A 72 -4.836 -11.930 5.933 1.00 0.00 N ATOM 1048 CA THR A 72 -6.293 -11.885 5.928 1.00 0.00 C ATOM 1049 C THR A 72 -6.864 -12.681 4.760 1.00 0.00 C ATOM 1050 O THR A 72 -7.853 -12.280 4.147 1.00 0.00 O ATOM 1051 CB THR A 72 -6.810 -10.436 5.848 1.00 0.00 C ATOM 1052 OG1 THR A 72 -6.183 -9.752 4.757 1.00 0.00 O ATOM 1053 CG2 THR A 72 -6.535 -9.691 7.145 1.00 0.00 C ATOM 0 H THR A 72 -4.388 -11.117 5.510 1.00 0.00 H new ATOM 0 HA THR A 72 -6.626 -12.331 6.865 1.00 0.00 H new ATOM 0 HB THR A 72 -7.888 -10.466 5.687 1.00 0.00 H new ATOM 0 HG1 THR A 72 -5.524 -10.343 4.336 1.00 0.00 H new ATOM 0 HG21 THR A 72 -6.909 -8.670 7.065 1.00 0.00 H new ATOM 0 HG22 THR A 72 -7.037 -10.198 7.969 1.00 0.00 H new ATOM 0 HG23 THR A 72 -5.461 -9.670 7.332 1.00 0.00 H new