USER MOD reduce.3.24.130724 H: found=0, std=0, add=279, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 273 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 29 CYS SG : rot 89:sc= 1.53 USER MOD Set 1.2: A 32 CYS SG : rot -51:sc= 1.35 USER MOD Set 1.3: A 50 HIS : no HD1:sc= -4.47! C(o=-3.4!,f=-6!) USER MOD Set 1.4: A 54 CYS SG : rot 172:sc= -1.77 USER MOD Set 2.1: A 18 CYS SG : rot 8:sc= -0.486 USER MOD Set 2.2: A 20 ASN : amide:sc= -0.121 K(o=-1.1,f=-0.35) USER MOD Set 2.3: A 21 CYS SG : rot 128:sc= 0.734 USER MOD Set 2.4: A 38 CYS SG : rot -57:sc= 0.47 USER MOD Set 2.5: A 42 CYS SG : rot -153:sc= -1.74! USER MOD Single : A 24 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00578) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 180:sc= -0.0609 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= -0.83 X(o=-0.83,f=-0.8) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 TYR OH : rot -119:sc= 0.419 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 43 GLN : amide:sc= -0.0419 X(o=-0.042,f=-0.37) USER MOD Single : A 44 HIS : no HD1:sc= -0.0131 X(o=-0.013,f=0) USER MOD Single : A 45 LYS NZ :NH3+ -122:sc= 0.084 (180deg=-0.0102) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 HIS : no HE2:sc= -2.72! C(o=-2.7!,f=-4.9!) USER MOD Single : A 52 HIS : no HD1:sc= -3.84! C(o=-3.8!,f=-4.2!) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 208 N CYS A 18 5.397 5.226 7.080 1.00 0.00 N ATOM 209 CA CYS A 18 5.233 3.780 6.993 1.00 0.00 C ATOM 210 C CYS A 18 4.281 3.275 8.073 1.00 0.00 C ATOM 211 O CYS A 18 4.538 3.436 9.266 1.00 0.00 O ATOM 212 CB CYS A 18 6.589 3.084 7.127 1.00 0.00 C ATOM 213 SG CYS A 18 6.487 1.267 7.205 1.00 0.00 S ATOM 0 HA CYS A 18 4.806 3.545 6.018 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.215 3.366 6.281 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.085 3.448 8.026 1.00 0.00 H new ATOM 0 HG CYS A 18 5.267 0.890 6.962 1.00 0.00 H new ATOM 218 N TRP A 19 3.182 2.664 7.646 1.00 0.00 N ATOM 219 CA TRP A 19 2.191 2.134 8.576 1.00 0.00 C ATOM 220 C TRP A 19 2.845 1.219 9.605 1.00 0.00 C ATOM 221 O TRP A 19 2.583 1.329 10.802 1.00 0.00 O ATOM 222 CB TRP A 19 1.104 1.373 7.816 1.00 0.00 C ATOM 223 CG TRP A 19 0.181 2.267 7.044 1.00 0.00 C ATOM 224 CD1 TRP A 19 0.461 3.515 6.564 1.00 0.00 C ATOM 225 CD2 TRP A 19 -1.170 1.983 6.666 1.00 0.00 C ATOM 226 NE1 TRP A 19 -0.635 4.023 5.910 1.00 0.00 N ATOM 227 CE2 TRP A 19 -1.648 3.103 5.957 1.00 0.00 C ATOM 228 CE3 TRP A 19 -2.022 0.892 6.854 1.00 0.00 C ATOM 229 CZ2 TRP A 19 -2.939 3.160 5.440 1.00 0.00 C ATOM 230 CZ3 TRP A 19 -3.303 0.950 6.340 1.00 0.00 C ATOM 231 CH2 TRP A 19 -3.752 2.077 5.639 1.00 0.00 C ATOM 0 H TRP A 19 2.954 2.523 6.662 1.00 0.00 H new ATOM 0 HA TRP A 19 1.736 2.974 9.101 1.00 0.00 H new ATOM 0 HB2 TRP A 19 1.575 0.670 7.129 1.00 0.00 H new ATOM 0 HB3 TRP A 19 0.520 0.785 8.524 1.00 0.00 H new ATOM 0 HD1 TRP A 19 1.405 4.027 6.681 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -0.686 4.938 5.462 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -1.685 0.018 7.392 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -3.287 4.028 4.901 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -3.970 0.112 6.481 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -4.759 2.091 5.248 1.00 0.00 H new ATOM 242 N ASN A 20 3.698 0.316 9.131 1.00 0.00 N ATOM 243 CA ASN A 20 4.389 -0.618 10.012 1.00 0.00 C ATOM 244 C ASN A 20 5.273 0.125 11.008 1.00 0.00 C ATOM 245 O ASN A 20 4.945 0.227 12.191 1.00 0.00 O ATOM 246 CB ASN A 20 5.235 -1.594 9.191 1.00 0.00 C ATOM 247 CG ASN A 20 5.902 -2.648 10.053 1.00 0.00 C ATOM 248 OD1 ASN A 20 5.233 -3.500 10.639 1.00 0.00 O ATOM 249 ND2 ASN A 20 7.226 -2.595 10.135 1.00 0.00 N ATOM 0 H ASN A 20 3.927 0.212 8.142 1.00 0.00 H new ATOM 0 HA ASN A 20 3.637 -1.178 10.569 1.00 0.00 H new ATOM 0 HB2 ASN A 20 4.604 -2.082 8.449 1.00 0.00 H new ATOM 0 HB3 ASN A 20 5.998 -1.039 8.645 1.00 0.00 H new ATOM 0 HD21 ASN A 20 7.730 -3.278 10.701 1.00 0.00 H new ATOM 0 HD22 ASN A 20 7.740 -1.871 9.632 1.00 0.00 H new ATOM 256 N CYS A 21 6.395 0.645 10.522 1.00 0.00 N ATOM 257 CA CYS A 21 7.328 1.380 11.369 1.00 0.00 C ATOM 258 C CYS A 21 6.741 2.726 11.783 1.00 0.00 C ATOM 259 O CYS A 21 6.379 2.928 12.941 1.00 0.00 O ATOM 260 CB CYS A 21 8.654 1.592 10.637 1.00 0.00 C ATOM 261 SG CYS A 21 9.274 0.111 9.775 1.00 0.00 S ATOM 0 H CYS A 21 6.681 0.571 9.546 1.00 0.00 H new ATOM 0 HA CYS A 21 7.507 0.790 12.268 1.00 0.00 H new ATOM 0 HB2 CYS A 21 8.532 2.397 9.912 1.00 0.00 H new ATOM 0 HB3 CYS A 21 9.404 1.922 11.355 1.00 0.00 H new ATOM 0 HG CYS A 21 9.534 0.407 8.536 1.00 0.00 H new ATOM 266 N GLY A 22 6.650 3.645 10.826 1.00 0.00 N ATOM 267 CA GLY A 22 6.107 4.960 11.110 1.00 0.00 C ATOM 268 C GLY A 22 7.077 6.074 10.771 1.00 0.00 C ATOM 269 O GLY A 22 6.665 7.185 10.434 1.00 0.00 O ATOM 0 H GLY A 22 6.943 3.502 9.859 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.186 5.099 10.544 1.00 0.00 H new ATOM 0 HA3 GLY A 22 5.844 5.021 12.166 1.00 0.00 H new ATOM 273 N ARG A 23 8.370 5.779 10.860 1.00 0.00 N ATOM 274 CA ARG A 23 9.402 6.765 10.563 1.00 0.00 C ATOM 275 C ARG A 23 9.159 7.412 9.202 1.00 0.00 C ATOM 276 O ARG A 23 8.790 8.583 9.116 1.00 0.00 O ATOM 277 CB ARG A 23 10.785 6.111 10.589 1.00 0.00 C ATOM 278 CG ARG A 23 11.209 5.639 11.971 1.00 0.00 C ATOM 279 CD ARG A 23 12.608 5.044 11.951 1.00 0.00 C ATOM 280 NE ARG A 23 13.603 6.001 11.476 1.00 0.00 N ATOM 281 CZ ARG A 23 14.891 5.944 11.799 1.00 0.00 C ATOM 282 NH1 ARG A 23 15.336 4.980 12.593 1.00 0.00 N ATOM 283 NH2 ARG A 23 15.735 6.851 11.327 1.00 0.00 N ATOM 0 H ARG A 23 8.728 4.864 11.136 1.00 0.00 H new ATOM 0 HA ARG A 23 9.360 7.540 11.328 1.00 0.00 H new ATOM 0 HB2 ARG A 23 10.789 5.261 9.907 1.00 0.00 H new ATOM 0 HB3 ARG A 23 11.521 6.823 10.215 1.00 0.00 H new ATOM 0 HG2 ARG A 23 11.178 6.476 12.668 1.00 0.00 H new ATOM 0 HG3 ARG A 23 10.501 4.895 12.336 1.00 0.00 H new ATOM 0 HD2 ARG A 23 12.875 4.712 12.954 1.00 0.00 H new ATOM 0 HD3 ARG A 23 12.618 4.163 11.310 1.00 0.00 H new ATOM 0 HE ARG A 23 13.293 6.755 10.863 1.00 0.00 H new ATOM 0 HH11 ARG A 23 14.689 4.280 12.957 1.00 0.00 H new ATOM 0 HH12 ARG A 23 16.325 4.938 12.840 1.00 0.00 H new ATOM 0 HH21 ARG A 23 15.396 7.594 10.715 1.00 0.00 H new ATOM 0 HH22 ARG A 23 16.723 6.806 11.576 1.00 0.00 H new ATOM 297 N LYS A 24 9.369 6.641 8.140 1.00 0.00 N ATOM 298 CA LYS A 24 9.173 7.137 6.783 1.00 0.00 C ATOM 299 C LYS A 24 8.692 6.022 5.861 1.00 0.00 C ATOM 300 O LYS A 24 8.954 4.845 6.106 1.00 0.00 O ATOM 301 CB LYS A 24 10.475 7.734 6.244 1.00 0.00 C ATOM 302 CG LYS A 24 10.273 8.664 5.060 1.00 0.00 C ATOM 303 CD LYS A 24 11.578 8.925 4.326 1.00 0.00 C ATOM 304 CE LYS A 24 11.333 9.332 2.881 1.00 0.00 C ATOM 305 NZ LYS A 24 10.592 10.620 2.786 1.00 0.00 N ATOM 0 H LYS A 24 9.675 5.669 8.193 1.00 0.00 H new ATOM 0 HA LYS A 24 8.409 7.914 6.813 1.00 0.00 H new ATOM 0 HB2 LYS A 24 10.973 8.281 7.044 1.00 0.00 H new ATOM 0 HB3 LYS A 24 11.142 6.924 5.949 1.00 0.00 H new ATOM 0 HG2 LYS A 24 9.549 8.227 4.372 1.00 0.00 H new ATOM 0 HG3 LYS A 24 9.854 9.609 5.406 1.00 0.00 H new ATOM 0 HD2 LYS A 24 12.133 9.711 4.837 1.00 0.00 H new ATOM 0 HD3 LYS A 24 12.197 8.028 4.353 1.00 0.00 H new ATOM 0 HE2 LYS A 24 12.287 9.423 2.362 1.00 0.00 H new ATOM 0 HE3 LYS A 24 10.768 8.550 2.374 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 10.489 10.888 1.787 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 9.650 10.511 3.214 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 11.118 11.361 3.291 1.00 0.00 H new ATOM 319 N ALA A 25 7.989 6.401 4.799 1.00 0.00 N ATOM 320 CA ALA A 25 7.475 5.433 3.838 1.00 0.00 C ATOM 321 C ALA A 25 7.996 5.723 2.434 1.00 0.00 C ATOM 322 O ALA A 25 7.940 6.858 1.963 1.00 0.00 O ATOM 323 CB ALA A 25 5.953 5.436 3.848 1.00 0.00 C ATOM 0 H ALA A 25 7.762 7.372 4.582 1.00 0.00 H new ATOM 0 HA ALA A 25 7.828 4.445 4.132 1.00 0.00 H new ATOM 0 HB1 ALA A 25 5.583 4.708 3.126 1.00 0.00 H new ATOM 0 HB2 ALA A 25 5.595 5.173 4.843 1.00 0.00 H new ATOM 0 HB3 ALA A 25 5.589 6.429 3.582 1.00 0.00 H new ATOM 329 N SER A 26 8.505 4.688 1.772 1.00 0.00 N ATOM 330 CA SER A 26 9.041 4.833 0.424 1.00 0.00 C ATOM 331 C SER A 26 8.162 4.108 -0.591 1.00 0.00 C ATOM 332 O SER A 26 7.966 4.583 -1.709 1.00 0.00 O ATOM 333 CB SER A 26 10.469 4.289 0.359 1.00 0.00 C ATOM 334 OG SER A 26 11.314 4.965 1.275 1.00 0.00 O ATOM 0 H SER A 26 8.557 3.741 2.147 1.00 0.00 H new ATOM 0 HA SER A 26 9.052 5.894 0.176 1.00 0.00 H new ATOM 0 HB2 SER A 26 10.466 3.222 0.582 1.00 0.00 H new ATOM 0 HB3 SER A 26 10.859 4.402 -0.652 1.00 0.00 H new ATOM 0 HG SER A 26 12.221 4.598 1.216 1.00 0.00 H new ATOM 340 N GLU A 27 7.636 2.954 -0.192 1.00 0.00 N ATOM 341 CA GLU A 27 6.779 2.162 -1.066 1.00 0.00 C ATOM 342 C GLU A 27 5.330 2.202 -0.589 1.00 0.00 C ATOM 343 O GLU A 27 5.031 2.731 0.482 1.00 0.00 O ATOM 344 CB GLU A 27 7.270 0.714 -1.123 1.00 0.00 C ATOM 345 CG GLU A 27 8.468 0.513 -2.035 1.00 0.00 C ATOM 346 CD GLU A 27 9.499 1.616 -1.896 1.00 0.00 C ATOM 347 OE1 GLU A 27 9.377 2.635 -2.609 1.00 0.00 O ATOM 348 OE2 GLU A 27 10.427 1.461 -1.076 1.00 0.00 O ATOM 0 H GLU A 27 7.788 2.547 0.731 1.00 0.00 H new ATOM 0 HA GLU A 27 6.826 2.593 -2.066 1.00 0.00 H new ATOM 0 HB2 GLU A 27 7.532 0.388 -0.116 1.00 0.00 H new ATOM 0 HB3 GLU A 27 6.454 0.076 -1.463 1.00 0.00 H new ATOM 0 HG2 GLU A 27 8.935 -0.446 -1.809 1.00 0.00 H new ATOM 0 HG3 GLU A 27 8.128 0.467 -3.070 1.00 0.00 H new ATOM 355 N THR A 28 4.433 1.638 -1.392 1.00 0.00 N ATOM 356 CA THR A 28 3.016 1.609 -1.054 1.00 0.00 C ATOM 357 C THR A 28 2.370 0.303 -1.502 1.00 0.00 C ATOM 358 O THR A 28 2.795 -0.307 -2.483 1.00 0.00 O ATOM 359 CB THR A 28 2.261 2.788 -1.697 1.00 0.00 C ATOM 360 OG1 THR A 28 2.930 4.019 -1.400 1.00 0.00 O ATOM 361 CG2 THR A 28 0.826 2.851 -1.195 1.00 0.00 C ATOM 0 H THR A 28 4.663 1.195 -2.281 1.00 0.00 H new ATOM 0 HA THR A 28 2.949 1.691 0.031 1.00 0.00 H new ATOM 0 HB THR A 28 2.245 2.635 -2.776 1.00 0.00 H new ATOM 0 HG1 THR A 28 2.445 4.763 -1.814 1.00 0.00 H new ATOM 0 HG21 THR A 28 0.313 3.691 -1.663 1.00 0.00 H new ATOM 0 HG22 THR A 28 0.311 1.925 -1.449 1.00 0.00 H new ATOM 0 HG23 THR A 28 0.825 2.982 -0.113 1.00 0.00 H new ATOM 369 N CYS A 29 1.341 -0.121 -0.777 1.00 0.00 N ATOM 370 CA CYS A 29 0.635 -1.356 -1.098 1.00 0.00 C ATOM 371 C CYS A 29 0.233 -1.385 -2.570 1.00 0.00 C ATOM 372 O CYS A 29 -0.518 -0.528 -3.036 1.00 0.00 O ATOM 373 CB CYS A 29 -0.606 -1.503 -0.216 1.00 0.00 C ATOM 374 SG CYS A 29 -1.725 -2.847 -0.726 1.00 0.00 S ATOM 0 H CYS A 29 0.977 0.373 0.038 1.00 0.00 H new ATOM 0 HA CYS A 29 1.309 -2.191 -0.907 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -0.289 -1.679 0.812 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.157 -0.563 -0.223 1.00 0.00 H new ATOM 0 HG CYS A 29 -1.376 -3.950 -0.133 1.00 0.00 H new ATOM 379 N SER A 30 0.739 -2.376 -3.297 1.00 0.00 N ATOM 380 CA SER A 30 0.436 -2.515 -4.716 1.00 0.00 C ATOM 381 C SER A 30 -0.917 -3.190 -4.919 1.00 0.00 C ATOM 382 O SER A 30 -1.112 -3.941 -5.874 1.00 0.00 O ATOM 383 CB SER A 30 1.531 -3.322 -5.416 1.00 0.00 C ATOM 384 OG SER A 30 2.564 -2.476 -5.890 1.00 0.00 O ATOM 0 H SER A 30 1.361 -3.095 -2.926 1.00 0.00 H new ATOM 0 HA SER A 30 0.394 -1.517 -5.153 1.00 0.00 H new ATOM 0 HB2 SER A 30 1.946 -4.055 -4.724 1.00 0.00 H new ATOM 0 HB3 SER A 30 1.101 -3.878 -6.249 1.00 0.00 H new ATOM 0 HG SER A 30 3.252 -3.016 -6.332 1.00 0.00 H new ATOM 390 N GLY A 31 -1.850 -2.916 -4.013 1.00 0.00 N ATOM 391 CA GLY A 31 -3.174 -3.504 -4.109 1.00 0.00 C ATOM 392 C GLY A 31 -4.277 -2.482 -3.919 1.00 0.00 C ATOM 393 O GLY A 31 -5.297 -2.523 -4.608 1.00 0.00 O ATOM 0 H GLY A 31 -1.713 -2.297 -3.214 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -3.287 -3.979 -5.083 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -3.276 -4.288 -3.358 1.00 0.00 H new ATOM 397 N CYS A 32 -4.075 -1.564 -2.980 1.00 0.00 N ATOM 398 CA CYS A 32 -5.062 -0.528 -2.699 1.00 0.00 C ATOM 399 C CYS A 32 -4.438 0.861 -2.808 1.00 0.00 C ATOM 400 O CYS A 32 -5.145 1.865 -2.884 1.00 0.00 O ATOM 401 CB CYS A 32 -5.654 -0.725 -1.302 1.00 0.00 C ATOM 402 SG CYS A 32 -4.427 -0.656 0.043 1.00 0.00 S ATOM 0 H CYS A 32 -3.237 -1.516 -2.401 1.00 0.00 H new ATOM 0 HA CYS A 32 -5.858 -0.609 -3.439 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -6.411 0.040 -1.129 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -6.162 -1.689 -1.267 1.00 0.00 H new ATOM 0 HG CYS A 32 -3.438 -1.455 -0.230 1.00 0.00 H new ATOM 407 N ASN A 33 -3.110 0.909 -2.814 1.00 0.00 N ATOM 408 CA ASN A 33 -2.391 2.174 -2.913 1.00 0.00 C ATOM 409 C ASN A 33 -2.754 3.098 -1.755 1.00 0.00 C ATOM 410 O ASN A 33 -2.804 4.319 -1.911 1.00 0.00 O ATOM 411 CB ASN A 33 -2.704 2.859 -4.245 1.00 0.00 C ATOM 412 CG ASN A 33 -1.954 4.166 -4.412 1.00 0.00 C ATOM 413 OD1 ASN A 33 -2.556 5.215 -4.641 1.00 0.00 O ATOM 414 ND2 ASN A 33 -0.632 4.108 -4.300 1.00 0.00 N ATOM 0 H ASN A 33 -2.510 0.087 -2.751 1.00 0.00 H new ATOM 0 HA ASN A 33 -1.323 1.962 -2.863 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -2.447 2.188 -5.065 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -3.776 3.047 -4.311 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -0.074 4.955 -4.404 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -0.175 3.216 -4.110 1.00 0.00 H new ATOM 421 N THR A 34 -3.007 2.508 -0.591 1.00 0.00 N ATOM 422 CA THR A 34 -3.366 3.277 0.594 1.00 0.00 C ATOM 423 C THR A 34 -2.362 3.055 1.719 1.00 0.00 C ATOM 424 O THR A 34 -1.944 4.000 2.387 1.00 0.00 O ATOM 425 CB THR A 34 -4.774 2.909 1.098 1.00 0.00 C ATOM 426 OG1 THR A 34 -5.748 3.206 0.091 1.00 0.00 O ATOM 427 CG2 THR A 34 -5.109 3.668 2.373 1.00 0.00 C ATOM 0 H THR A 34 -2.970 1.499 -0.444 1.00 0.00 H new ATOM 0 HA THR A 34 -3.355 4.327 0.303 1.00 0.00 H new ATOM 0 HB THR A 34 -4.790 1.841 1.315 1.00 0.00 H new ATOM 0 HG1 THR A 34 -6.640 2.968 0.419 1.00 0.00 H new ATOM 0 HG21 THR A 34 -6.108 3.391 2.709 1.00 0.00 H new ATOM 0 HG22 THR A 34 -4.383 3.418 3.147 1.00 0.00 H new ATOM 0 HG23 THR A 34 -5.076 4.740 2.178 1.00 0.00 H new ATOM 435 N ALA A 35 -1.978 1.799 1.923 1.00 0.00 N ATOM 436 CA ALA A 35 -1.020 1.453 2.966 1.00 0.00 C ATOM 437 C ALA A 35 0.401 1.816 2.549 1.00 0.00 C ATOM 438 O ALA A 35 0.920 1.295 1.561 1.00 0.00 O ATOM 439 CB ALA A 35 -1.113 -0.029 3.298 1.00 0.00 C ATOM 0 H ALA A 35 -2.316 1.004 1.380 1.00 0.00 H new ATOM 0 HA ALA A 35 -1.267 2.030 3.857 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -0.392 -0.273 4.078 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -2.119 -0.261 3.648 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -0.895 -0.616 2.406 1.00 0.00 H new ATOM 445 N ARG A 36 1.025 2.712 3.307 1.00 0.00 N ATOM 446 CA ARG A 36 2.386 3.145 3.014 1.00 0.00 C ATOM 447 C ARG A 36 3.404 2.268 3.738 1.00 0.00 C ATOM 448 O ARG A 36 3.119 1.719 4.802 1.00 0.00 O ATOM 449 CB ARG A 36 2.577 4.608 3.420 1.00 0.00 C ATOM 450 CG ARG A 36 1.683 5.573 2.658 1.00 0.00 C ATOM 451 CD ARG A 36 2.192 5.806 1.244 1.00 0.00 C ATOM 452 NE ARG A 36 1.784 7.107 0.723 1.00 0.00 N ATOM 453 CZ ARG A 36 0.631 7.319 0.098 1.00 0.00 C ATOM 454 NH1 ARG A 36 -0.223 6.321 -0.082 1.00 0.00 N ATOM 455 NH2 ARG A 36 0.330 8.532 -0.348 1.00 0.00 N ATOM 0 H ARG A 36 0.610 3.152 4.128 1.00 0.00 H new ATOM 0 HA ARG A 36 2.548 3.049 1.940 1.00 0.00 H new ATOM 0 HB2 ARG A 36 2.380 4.709 4.487 1.00 0.00 H new ATOM 0 HB3 ARG A 36 3.618 4.888 3.260 1.00 0.00 H new ATOM 0 HG2 ARG A 36 0.668 5.177 2.620 1.00 0.00 H new ATOM 0 HG3 ARG A 36 1.635 6.523 3.190 1.00 0.00 H new ATOM 0 HD2 ARG A 36 3.280 5.737 1.234 1.00 0.00 H new ATOM 0 HD3 ARG A 36 1.817 5.019 0.589 1.00 0.00 H new ATOM 0 HE ARG A 36 2.419 7.896 0.845 1.00 0.00 H new ATOM 0 HH11 ARG A 36 0.004 5.387 0.260 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -1.107 6.487 -0.562 1.00 0.00 H new ATOM 0 HH21 ARG A 36 0.984 9.303 -0.211 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -0.555 8.694 -0.828 1.00 0.00 H new ATOM 469 N TYR A 37 4.590 2.142 3.153 1.00 0.00 N ATOM 470 CA TYR A 37 5.648 1.330 3.740 1.00 0.00 C ATOM 471 C TYR A 37 7.022 1.918 3.431 1.00 0.00 C ATOM 472 O TYR A 37 7.200 2.617 2.433 1.00 0.00 O ATOM 473 CB TYR A 37 5.567 -0.106 3.219 1.00 0.00 C ATOM 474 CG TYR A 37 4.423 -0.900 3.807 1.00 0.00 C ATOM 475 CD1 TYR A 37 4.292 -1.052 5.182 1.00 0.00 C ATOM 476 CD2 TYR A 37 3.474 -1.499 2.989 1.00 0.00 C ATOM 477 CE1 TYR A 37 3.248 -1.777 5.724 1.00 0.00 C ATOM 478 CE2 TYR A 37 2.426 -2.224 3.522 1.00 0.00 C ATOM 479 CZ TYR A 37 2.318 -2.361 4.890 1.00 0.00 C ATOM 480 OH TYR A 37 1.276 -3.084 5.425 1.00 0.00 O ATOM 0 H TYR A 37 4.842 2.592 2.273 1.00 0.00 H new ATOM 0 HA TYR A 37 5.509 1.326 4.821 1.00 0.00 H new ATOM 0 HB2 TYR A 37 5.463 -0.085 2.134 1.00 0.00 H new ATOM 0 HB3 TYR A 37 6.504 -0.617 3.440 1.00 0.00 H new ATOM 0 HD1 TYR A 37 5.018 -0.596 5.838 1.00 0.00 H new ATOM 0 HD2 TYR A 37 3.557 -1.396 1.917 1.00 0.00 H new ATOM 0 HE1 TYR A 37 3.161 -1.886 6.795 1.00 0.00 H new ATOM 0 HE2 TYR A 37 1.695 -2.681 2.871 1.00 0.00 H new ATOM 0 HH TYR A 37 1.327 -4.011 5.112 1.00 0.00 H new ATOM 490 N CYS A 38 7.990 1.630 4.294 1.00 0.00 N ATOM 491 CA CYS A 38 9.348 2.129 4.115 1.00 0.00 C ATOM 492 C CYS A 38 10.082 1.335 3.039 1.00 0.00 C ATOM 493 O CYS A 38 11.194 1.684 2.645 1.00 0.00 O ATOM 494 CB CYS A 38 10.119 2.054 5.435 1.00 0.00 C ATOM 495 SG CYS A 38 10.194 0.383 6.158 1.00 0.00 S ATOM 0 H CYS A 38 7.859 1.053 5.125 1.00 0.00 H new ATOM 0 HA CYS A 38 9.287 3.169 3.796 1.00 0.00 H new ATOM 0 HB2 CYS A 38 11.135 2.413 5.271 1.00 0.00 H new ATOM 0 HB3 CYS A 38 9.654 2.729 6.154 1.00 0.00 H new ATOM 0 HG CYS A 38 8.988 -0.070 6.329 1.00 0.00 H new ATOM 500 N GLY A 39 9.450 0.264 2.566 1.00 0.00 N ATOM 501 CA GLY A 39 10.057 -0.562 1.540 1.00 0.00 C ATOM 502 C GLY A 39 9.258 -1.820 1.261 1.00 0.00 C ATOM 503 O GLY A 39 8.594 -2.352 2.150 1.00 0.00 O ATOM 0 H GLY A 39 8.529 -0.045 2.876 1.00 0.00 H new ATOM 0 HA2 GLY A 39 10.151 0.016 0.621 1.00 0.00 H new ATOM 0 HA3 GLY A 39 11.066 -0.837 1.849 1.00 0.00 H new ATOM 507 N SER A 40 9.320 -2.296 0.021 1.00 0.00 N ATOM 508 CA SER A 40 8.592 -3.495 -0.375 1.00 0.00 C ATOM 509 C SER A 40 8.705 -4.577 0.695 1.00 0.00 C ATOM 510 O SER A 40 7.735 -5.274 0.995 1.00 0.00 O ATOM 511 CB SER A 40 9.124 -4.024 -1.708 1.00 0.00 C ATOM 512 OG SER A 40 10.533 -4.170 -1.673 1.00 0.00 O ATOM 0 H SER A 40 9.867 -1.869 -0.726 1.00 0.00 H new ATOM 0 HA SER A 40 7.541 -3.230 -0.491 1.00 0.00 H new ATOM 0 HB2 SER A 40 8.661 -4.985 -1.932 1.00 0.00 H new ATOM 0 HB3 SER A 40 8.846 -3.341 -2.511 1.00 0.00 H new ATOM 0 HG SER A 40 10.848 -4.511 -2.536 1.00 0.00 H new ATOM 518 N PHE A 41 9.897 -4.711 1.268 1.00 0.00 N ATOM 519 CA PHE A 41 10.139 -5.708 2.305 1.00 0.00 C ATOM 520 C PHE A 41 9.172 -5.526 3.471 1.00 0.00 C ATOM 521 O PHE A 41 8.577 -6.489 3.956 1.00 0.00 O ATOM 522 CB PHE A 41 11.582 -5.616 2.804 1.00 0.00 C ATOM 523 CG PHE A 41 12.031 -6.829 3.567 1.00 0.00 C ATOM 524 CD1 PHE A 41 11.457 -7.149 4.786 1.00 0.00 C ATOM 525 CD2 PHE A 41 13.028 -7.650 3.064 1.00 0.00 C ATOM 526 CE1 PHE A 41 11.868 -8.266 5.490 1.00 0.00 C ATOM 527 CE2 PHE A 41 13.443 -8.767 3.763 1.00 0.00 C ATOM 528 CZ PHE A 41 12.863 -9.075 4.979 1.00 0.00 C ATOM 0 H PHE A 41 10.710 -4.142 1.032 1.00 0.00 H new ATOM 0 HA PHE A 41 9.975 -6.694 1.871 1.00 0.00 H new ATOM 0 HB2 PHE A 41 12.244 -5.468 1.951 1.00 0.00 H new ATOM 0 HB3 PHE A 41 11.682 -4.738 3.442 1.00 0.00 H new ATOM 0 HD1 PHE A 41 10.679 -6.519 5.192 1.00 0.00 H new ATOM 0 HD2 PHE A 41 13.486 -7.414 2.115 1.00 0.00 H new ATOM 0 HE1 PHE A 41 11.411 -8.505 6.439 1.00 0.00 H new ATOM 0 HE2 PHE A 41 14.220 -9.399 3.359 1.00 0.00 H new ATOM 0 HZ PHE A 41 13.187 -9.947 5.528 1.00 0.00 H new ATOM 538 N CYS A 42 9.021 -4.283 3.918 1.00 0.00 N ATOM 539 CA CYS A 42 8.129 -3.972 5.028 1.00 0.00 C ATOM 540 C CYS A 42 6.679 -4.274 4.661 1.00 0.00 C ATOM 541 O CYS A 42 5.861 -4.581 5.527 1.00 0.00 O ATOM 542 CB CYS A 42 8.270 -2.502 5.426 1.00 0.00 C ATOM 543 SG CYS A 42 7.602 -2.111 7.076 1.00 0.00 S ATOM 0 H CYS A 42 9.506 -3.475 3.528 1.00 0.00 H new ATOM 0 HA CYS A 42 8.410 -4.599 5.874 1.00 0.00 H new ATOM 0 HB2 CYS A 42 9.325 -2.229 5.399 1.00 0.00 H new ATOM 0 HB3 CYS A 42 7.762 -1.886 4.685 1.00 0.00 H new ATOM 0 HG CYS A 42 7.242 -0.862 7.114 1.00 0.00 H new ATOM 548 N GLN A 43 6.370 -4.185 3.371 1.00 0.00 N ATOM 549 CA GLN A 43 5.018 -4.448 2.890 1.00 0.00 C ATOM 550 C GLN A 43 4.722 -5.944 2.892 1.00 0.00 C ATOM 551 O GLN A 43 3.671 -6.379 3.365 1.00 0.00 O ATOM 552 CB GLN A 43 4.837 -3.882 1.481 1.00 0.00 C ATOM 553 CG GLN A 43 3.504 -4.244 0.847 1.00 0.00 C ATOM 554 CD GLN A 43 3.470 -3.962 -0.642 1.00 0.00 C ATOM 555 OE1 GLN A 43 4.134 -3.045 -1.128 1.00 0.00 O ATOM 556 NE2 GLN A 43 2.695 -4.751 -1.377 1.00 0.00 N ATOM 0 H GLN A 43 7.036 -3.933 2.641 1.00 0.00 H new ATOM 0 HA GLN A 43 4.317 -3.956 3.564 1.00 0.00 H new ATOM 0 HB2 GLN A 43 4.929 -2.797 1.520 1.00 0.00 H new ATOM 0 HB3 GLN A 43 5.643 -4.247 0.845 1.00 0.00 H new ATOM 0 HG2 GLN A 43 3.300 -5.301 1.017 1.00 0.00 H new ATOM 0 HG3 GLN A 43 2.709 -3.683 1.337 1.00 0.00 H new ATOM 0 HE21 GLN A 43 2.162 -5.499 -0.933 1.00 0.00 H new ATOM 0 HE22 GLN A 43 2.633 -4.609 -2.385 1.00 0.00 H new ATOM 565 N HIS A 44 5.654 -6.728 2.359 1.00 0.00 N ATOM 566 CA HIS A 44 5.492 -8.176 2.300 1.00 0.00 C ATOM 567 C HIS A 44 5.195 -8.747 3.683 1.00 0.00 C ATOM 568 O HIS A 44 4.289 -9.564 3.848 1.00 0.00 O ATOM 569 CB HIS A 44 6.751 -8.828 1.726 1.00 0.00 C ATOM 570 CG HIS A 44 6.973 -8.526 0.275 1.00 0.00 C ATOM 571 ND1 HIS A 44 8.192 -8.689 -0.349 1.00 0.00 N ATOM 572 CD2 HIS A 44 6.123 -8.071 -0.675 1.00 0.00 C ATOM 573 CE1 HIS A 44 8.082 -8.346 -1.620 1.00 0.00 C ATOM 574 NE2 HIS A 44 6.836 -7.967 -1.843 1.00 0.00 N ATOM 0 H HIS A 44 6.529 -6.385 1.962 1.00 0.00 H new ATOM 0 HA HIS A 44 4.647 -8.396 1.647 1.00 0.00 H new ATOM 0 HB2 HIS A 44 7.617 -8.491 2.296 1.00 0.00 H new ATOM 0 HB3 HIS A 44 6.684 -9.908 1.858 1.00 0.00 H new ATOM 0 HD2 HIS A 44 5.078 -7.834 -0.539 1.00 0.00 H new ATOM 0 HE1 HIS A 44 8.875 -8.371 -2.352 1.00 0.00 H new ATOM 0 HE2 HIS A 44 6.464 -7.649 -2.738 1.00 0.00 H new ATOM 583 N LYS A 45 5.965 -8.312 4.675 1.00 0.00 N ATOM 584 CA LYS A 45 5.785 -8.779 6.045 1.00 0.00 C ATOM 585 C LYS A 45 4.519 -8.190 6.658 1.00 0.00 C ATOM 586 O LYS A 45 3.886 -8.810 7.513 1.00 0.00 O ATOM 587 CB LYS A 45 7.000 -8.403 6.897 1.00 0.00 C ATOM 588 CG LYS A 45 7.232 -6.906 6.998 1.00 0.00 C ATOM 589 CD LYS A 45 7.878 -6.530 8.321 1.00 0.00 C ATOM 590 CE LYS A 45 9.342 -6.940 8.363 1.00 0.00 C ATOM 591 NZ LYS A 45 10.235 -5.861 7.859 1.00 0.00 N ATOM 0 H LYS A 45 6.720 -7.637 4.556 1.00 0.00 H new ATOM 0 HA LYS A 45 5.686 -9.864 6.023 1.00 0.00 H new ATOM 0 HB2 LYS A 45 6.870 -8.811 7.900 1.00 0.00 H new ATOM 0 HB3 LYS A 45 7.889 -8.872 6.475 1.00 0.00 H new ATOM 0 HG2 LYS A 45 7.868 -6.579 6.176 1.00 0.00 H new ATOM 0 HG3 LYS A 45 6.282 -6.382 6.894 1.00 0.00 H new ATOM 0 HD2 LYS A 45 7.796 -5.454 8.474 1.00 0.00 H new ATOM 0 HD3 LYS A 45 7.341 -7.010 9.139 1.00 0.00 H new ATOM 0 HE2 LYS A 45 9.619 -7.192 9.387 1.00 0.00 H new ATOM 0 HE3 LYS A 45 9.485 -7.839 7.763 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 10.793 -6.218 7.057 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 9.660 -5.052 7.548 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 10.876 -5.558 8.619 1.00 0.00 H new ATOM 605 N ASP A 46 4.154 -6.992 6.215 1.00 0.00 N ATOM 606 CA ASP A 46 2.962 -6.321 6.719 1.00 0.00 C ATOM 607 C ASP A 46 1.813 -6.434 5.722 1.00 0.00 C ATOM 608 O ASP A 46 0.833 -5.693 5.803 1.00 0.00 O ATOM 609 CB ASP A 46 3.261 -4.849 7.006 1.00 0.00 C ATOM 610 CG ASP A 46 2.419 -4.297 8.139 1.00 0.00 C ATOM 611 OD1 ASP A 46 1.206 -4.590 8.173 1.00 0.00 O ATOM 612 OD2 ASP A 46 2.974 -3.572 8.992 1.00 0.00 O ATOM 0 H ASP A 46 4.667 -6.466 5.508 1.00 0.00 H new ATOM 0 HA ASP A 46 2.665 -6.810 7.647 1.00 0.00 H new ATOM 0 HB2 ASP A 46 4.317 -4.737 7.254 1.00 0.00 H new ATOM 0 HB3 ASP A 46 3.082 -4.263 6.105 1.00 0.00 H new ATOM 617 N TRP A 47 1.941 -7.364 4.782 1.00 0.00 N ATOM 618 CA TRP A 47 0.913 -7.573 3.768 1.00 0.00 C ATOM 619 C TRP A 47 -0.122 -8.586 4.243 1.00 0.00 C ATOM 620 O TRP A 47 -1.279 -8.240 4.479 1.00 0.00 O ATOM 621 CB TRP A 47 1.547 -8.048 2.460 1.00 0.00 C ATOM 622 CG TRP A 47 0.548 -8.553 1.464 1.00 0.00 C ATOM 623 CD1 TRP A 47 0.500 -9.801 0.912 1.00 0.00 C ATOM 624 CD2 TRP A 47 -0.547 -7.821 0.902 1.00 0.00 C ATOM 625 NE1 TRP A 47 -0.558 -9.890 0.040 1.00 0.00 N ATOM 626 CE2 TRP A 47 -1.217 -8.689 0.017 1.00 0.00 C ATOM 627 CE3 TRP A 47 -1.028 -6.519 1.062 1.00 0.00 C ATOM 628 CZ2 TRP A 47 -2.339 -8.293 -0.705 1.00 0.00 C ATOM 629 CZ3 TRP A 47 -2.142 -6.128 0.344 1.00 0.00 C ATOM 630 CH2 TRP A 47 -2.788 -7.012 -0.530 1.00 0.00 C ATOM 0 H TRP A 47 2.746 -7.985 4.701 1.00 0.00 H new ATOM 0 HA TRP A 47 0.410 -6.622 3.595 1.00 0.00 H new ATOM 0 HB2 TRP A 47 2.107 -7.225 2.016 1.00 0.00 H new ATOM 0 HB3 TRP A 47 2.263 -8.840 2.679 1.00 0.00 H new ATOM 0 HD1 TRP A 47 1.192 -10.601 1.129 1.00 0.00 H new ATOM 0 HE1 TRP A 47 -0.812 -10.716 -0.502 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -0.538 -5.831 1.735 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -2.838 -8.973 -1.380 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -2.521 -5.123 0.459 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -3.657 -6.676 -1.076 1.00 0.00 H new ATOM 641 N GLU A 48 0.302 -9.838 4.382 1.00 0.00 N ATOM 642 CA GLU A 48 -0.591 -10.901 4.828 1.00 0.00 C ATOM 643 C GLU A 48 -1.499 -10.413 5.953 1.00 0.00 C ATOM 644 O GLU A 48 -2.582 -10.956 6.174 1.00 0.00 O ATOM 645 CB GLU A 48 0.217 -12.112 5.300 1.00 0.00 C ATOM 646 CG GLU A 48 1.138 -11.810 6.471 1.00 0.00 C ATOM 647 CD GLU A 48 1.762 -13.060 7.059 1.00 0.00 C ATOM 648 OE1 GLU A 48 1.080 -14.106 7.088 1.00 0.00 O ATOM 649 OE2 GLU A 48 2.932 -12.993 7.490 1.00 0.00 O ATOM 0 H GLU A 48 1.257 -10.141 4.192 1.00 0.00 H new ATOM 0 HA GLU A 48 -1.214 -11.195 3.983 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -0.471 -12.908 5.585 1.00 0.00 H new ATOM 0 HB3 GLU A 48 0.812 -12.488 4.468 1.00 0.00 H new ATOM 0 HG2 GLU A 48 1.928 -11.134 6.143 1.00 0.00 H new ATOM 0 HG3 GLU A 48 0.575 -11.290 7.246 1.00 0.00 H new ATOM 656 N LYS A 49 -1.050 -9.383 6.662 1.00 0.00 N ATOM 657 CA LYS A 49 -1.821 -8.818 7.764 1.00 0.00 C ATOM 658 C LYS A 49 -2.665 -7.639 7.290 1.00 0.00 C ATOM 659 O LYS A 49 -3.821 -7.491 7.689 1.00 0.00 O ATOM 660 CB LYS A 49 -0.886 -8.370 8.890 1.00 0.00 C ATOM 661 CG LYS A 49 -0.100 -9.507 9.517 1.00 0.00 C ATOM 662 CD LYS A 49 0.441 -9.124 10.884 1.00 0.00 C ATOM 663 CE LYS A 49 0.781 -10.353 11.714 1.00 0.00 C ATOM 664 NZ LYS A 49 2.070 -10.968 11.291 1.00 0.00 N ATOM 0 H LYS A 49 -0.156 -8.922 6.493 1.00 0.00 H new ATOM 0 HA LYS A 49 -2.490 -9.592 8.141 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -0.188 -7.630 8.498 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -1.474 -7.876 9.664 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -0.740 -10.384 9.611 1.00 0.00 H new ATOM 0 HG3 LYS A 49 0.726 -9.784 8.862 1.00 0.00 H new ATOM 0 HD2 LYS A 49 1.332 -8.507 10.764 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -0.297 -8.520 11.412 1.00 0.00 H new ATOM 0 HE2 LYS A 49 0.839 -10.076 12.767 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -0.019 -11.087 11.621 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 2.266 -11.802 11.880 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 2.007 -11.256 10.294 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 2.838 -10.276 11.404 1.00 0.00 H new ATOM 678 N HIS A 50 -2.081 -6.805 6.436 1.00 0.00 N ATOM 679 CA HIS A 50 -2.781 -5.640 5.906 1.00 0.00 C ATOM 680 C HIS A 50 -3.882 -6.062 4.938 1.00 0.00 C ATOM 681 O HIS A 50 -5.032 -5.641 5.068 1.00 0.00 O ATOM 682 CB HIS A 50 -1.798 -4.704 5.202 1.00 0.00 C ATOM 683 CG HIS A 50 -2.461 -3.701 4.309 1.00 0.00 C ATOM 684 ND1 HIS A 50 -3.182 -2.627 4.788 1.00 0.00 N ATOM 685 CD2 HIS A 50 -2.508 -3.612 2.960 1.00 0.00 C ATOM 686 CE1 HIS A 50 -3.645 -1.922 3.772 1.00 0.00 C ATOM 687 NE2 HIS A 50 -3.250 -2.498 2.651 1.00 0.00 N ATOM 0 H HIS A 50 -1.125 -6.914 6.096 1.00 0.00 H new ATOM 0 HA HIS A 50 -3.239 -5.111 6.742 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -1.210 -4.177 5.953 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -1.101 -5.299 4.612 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -2.048 -4.290 2.257 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -4.245 -1.027 3.845 1.00 0.00 H new ATOM 0 HE2 HIS A 50 -3.462 -2.169 1.709 1.00 0.00 H new ATOM 696 N HIS A 51 -3.523 -6.896 3.967 1.00 0.00 N ATOM 697 CA HIS A 51 -4.480 -7.375 2.977 1.00 0.00 C ATOM 698 C HIS A 51 -5.795 -7.774 3.641 1.00 0.00 C ATOM 699 O HIS A 51 -6.838 -7.833 2.990 1.00 0.00 O ATOM 700 CB HIS A 51 -3.901 -8.563 2.209 1.00 0.00 C ATOM 701 CG HIS A 51 -4.942 -9.420 1.556 1.00 0.00 C ATOM 702 ND1 HIS A 51 -5.887 -8.922 0.684 1.00 0.00 N ATOM 703 CD2 HIS A 51 -5.182 -10.748 1.651 1.00 0.00 C ATOM 704 CE1 HIS A 51 -6.665 -9.907 0.272 1.00 0.00 C ATOM 705 NE2 HIS A 51 -6.258 -11.026 0.844 1.00 0.00 N ATOM 0 H HIS A 51 -2.576 -7.254 3.845 1.00 0.00 H new ATOM 0 HA HIS A 51 -4.679 -6.563 2.277 1.00 0.00 H new ATOM 0 HB2 HIS A 51 -3.216 -8.193 1.446 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -3.314 -9.176 2.893 1.00 0.00 H new ATOM 0 HD1 HIS A 51 -5.972 -7.946 0.401 1.00 0.00 H new ATOM 0 HD2 HIS A 51 -4.630 -11.457 2.250 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -7.493 -9.813 -0.415 1.00 0.00 H new ATOM 714 N HIS A 52 -5.736 -8.049 4.940 1.00 0.00 N ATOM 715 CA HIS A 52 -6.922 -8.443 5.692 1.00 0.00 C ATOM 716 C HIS A 52 -7.954 -7.319 5.708 1.00 0.00 C ATOM 717 O HIS A 52 -9.062 -7.489 6.218 1.00 0.00 O ATOM 718 CB HIS A 52 -6.541 -8.822 7.124 1.00 0.00 C ATOM 719 CG HIS A 52 -5.745 -10.087 7.217 1.00 0.00 C ATOM 720 ND1 HIS A 52 -5.857 -11.116 6.305 1.00 0.00 N ATOM 721 CD2 HIS A 52 -4.819 -10.485 8.120 1.00 0.00 C ATOM 722 CE1 HIS A 52 -5.035 -12.093 6.645 1.00 0.00 C ATOM 723 NE2 HIS A 52 -4.393 -11.735 7.742 1.00 0.00 N ATOM 0 H HIS A 52 -4.880 -8.006 5.493 1.00 0.00 H new ATOM 0 HA HIS A 52 -7.363 -9.310 5.200 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -5.967 -8.008 7.566 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -7.450 -8.930 7.717 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -4.478 -9.924 8.978 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -4.909 -13.026 6.116 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -3.694 -12.296 8.230 1.00 0.00 H new ATOM 732 N ILE A 53 -7.582 -6.173 5.148 1.00 0.00 N ATOM 733 CA ILE A 53 -8.476 -5.023 5.099 1.00 0.00 C ATOM 734 C ILE A 53 -8.707 -4.568 3.661 1.00 0.00 C ATOM 735 O ILE A 53 -9.779 -4.064 3.323 1.00 0.00 O ATOM 736 CB ILE A 53 -7.918 -3.841 5.915 1.00 0.00 C ATOM 737 CG1 ILE A 53 -6.880 -3.072 5.095 1.00 0.00 C ATOM 738 CG2 ILE A 53 -7.310 -4.338 7.218 1.00 0.00 C ATOM 739 CD1 ILE A 53 -6.316 -1.866 5.814 1.00 0.00 C ATOM 0 H ILE A 53 -6.668 -6.016 4.722 1.00 0.00 H new ATOM 0 HA ILE A 53 -9.423 -5.340 5.535 1.00 0.00 H new ATOM 0 HB ILE A 53 -8.738 -3.164 6.154 1.00 0.00 H new ATOM 0 HG12 ILE A 53 -6.063 -3.745 4.835 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -7.336 -2.747 4.160 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -6.920 -3.492 7.784 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -8.075 -4.846 7.806 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -6.499 -5.033 6.999 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -5.587 -1.369 5.174 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -7.123 -1.173 6.050 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -5.831 -2.186 6.736 1.00 0.00 H new ATOM 751 N CYS A 54 -7.697 -4.752 2.818 1.00 0.00 N ATOM 752 CA CYS A 54 -7.790 -4.363 1.416 1.00 0.00 C ATOM 753 C CYS A 54 -7.883 -5.592 0.516 1.00 0.00 C ATOM 754 O CYS A 54 -7.582 -6.708 0.938 1.00 0.00 O ATOM 755 CB CYS A 54 -6.578 -3.517 1.019 1.00 0.00 C ATOM 756 SG CYS A 54 -5.060 -4.482 0.733 1.00 0.00 S ATOM 0 H CYS A 54 -6.804 -5.168 3.081 1.00 0.00 H new ATOM 0 HA CYS A 54 -8.696 -3.771 1.288 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -6.818 -2.960 0.113 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -6.388 -2.784 1.803 1.00 0.00 H new ATOM 0 HG CYS A 54 -4.142 -3.709 0.235 1.00 0.00 H new ATOM 761 N SER A 55 -8.303 -5.377 -0.727 1.00 0.00 N ATOM 762 CA SER A 55 -8.440 -6.467 -1.686 1.00 0.00 C ATOM 763 C SER A 55 -7.074 -7.032 -2.065 1.00 0.00 C ATOM 764 O SER A 55 -6.750 -8.172 -1.738 1.00 0.00 O ATOM 765 CB SER A 55 -9.169 -5.981 -2.940 1.00 0.00 C ATOM 766 OG SER A 55 -9.279 -7.018 -3.900 1.00 0.00 O ATOM 0 H SER A 55 -8.554 -4.459 -1.093 1.00 0.00 H new ATOM 0 HA SER A 55 -9.024 -7.259 -1.218 1.00 0.00 H new ATOM 0 HB2 SER A 55 -10.163 -5.623 -2.671 1.00 0.00 H new ATOM 0 HB3 SER A 55 -8.632 -5.136 -3.372 1.00 0.00 H new ATOM 0 HG SER A 55 -9.750 -6.683 -4.691 1.00 0.00 H new ATOM 772 N GLY A 56 -6.278 -6.224 -2.758 1.00 0.00 N ATOM 773 CA GLY A 56 -4.956 -6.659 -3.171 1.00 0.00 C ATOM 774 C GLY A 56 -4.839 -6.808 -4.674 1.00 0.00 C ATOM 775 O GLY A 56 -5.836 -6.864 -5.394 1.00 0.00 O ATOM 0 H GLY A 56 -6.525 -5.276 -3.041 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -4.215 -5.941 -2.821 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -4.725 -7.612 -2.695 1.00 0.00 H new ATOM 779 N PRO A 57 -3.594 -6.874 -5.171 1.00 0.00 N ATOM 780 CA PRO A 57 -3.320 -7.017 -6.604 1.00 0.00 C ATOM 781 C PRO A 57 -3.709 -8.393 -7.134 1.00 0.00 C ATOM 782 O PRO A 57 -4.047 -8.543 -8.308 1.00 0.00 O ATOM 783 CB PRO A 57 -1.805 -6.817 -6.697 1.00 0.00 C ATOM 784 CG PRO A 57 -1.289 -7.203 -5.354 1.00 0.00 C ATOM 785 CD PRO A 57 -2.359 -6.814 -4.371 1.00 0.00 C ATOM 0 HA PRO A 57 -3.895 -6.309 -7.202 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -1.371 -7.437 -7.481 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -1.556 -5.783 -6.935 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -1.086 -8.273 -5.307 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -0.352 -6.691 -5.134 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -2.395 -7.499 -3.524 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -2.190 -5.816 -3.967 1.00 0.00 H new