USER MOD reduce.3.24.130724 H: found=0, std=0, add=467, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 468 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 18 TYR OH : rot -122:sc= 1.61 USER MOD Set 1.2: A 47 SER OG : rot 6:sc= 1.2 USER MOD Set 2.1: A 19 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 23 GLN : amide:sc= -0.4 K(o=-0.4,f=-2.5) USER MOD Single : A 16 ASN : amide:sc= -1.18 K(o=-1.2,f=-2.8!) USER MOD Single : A 25 LYS NZ :NH3+ 141:sc= 0.0778 (180deg=0) USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 CYS SG : rot -90:sc= -1.72 USER MOD Single : A 48 SER OG : rot 180:sc= 0.037 USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 LYS NZ :NH3+ 161:sc= -0.0334 (180deg=-0.245) USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 MET CE :methyl 174:sc= 0 (180deg=-0.103) USER MOD Single : A 72 GLN : amide:sc= -0.192 X(o=-0.19,f=-0.19) USER MOD ----------------------------------------------------------------- ATOM 202 N ASN A 16 -1.484 1.319 -6.300 1.00 0.00 N ATOM 203 CA ASN A 16 -0.407 2.077 -5.674 1.00 0.00 C ATOM 204 C ASN A 16 -0.240 1.679 -4.210 1.00 0.00 C ATOM 205 O ASN A 16 -1.008 0.874 -3.685 1.00 0.00 O ATOM 206 CB ASN A 16 -0.683 3.578 -5.779 1.00 0.00 C ATOM 207 CG ASN A 16 0.561 4.413 -5.545 1.00 0.00 C ATOM 208 OD1 ASN A 16 0.819 4.862 -4.428 1.00 0.00 O ATOM 209 ND2 ASN A 16 1.337 4.627 -6.601 1.00 0.00 N ATOM 0 HA ASN A 16 0.519 1.848 -6.201 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.087 3.802 -6.766 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -1.446 3.856 -5.052 1.00 0.00 H new ATOM 0 HD21 ASN A 16 2.186 5.183 -6.505 1.00 0.00 H new ATOM 0 HD22 ASN A 16 1.084 4.235 -7.508 1.00 0.00 H new ATOM 216 N ALA A 17 0.766 2.252 -3.558 1.00 0.00 N ATOM 217 CA ALA A 17 1.031 1.961 -2.154 1.00 0.00 C ATOM 218 C ALA A 17 -0.267 1.749 -1.383 1.00 0.00 C ATOM 219 O ALA A 17 -0.413 0.771 -0.650 1.00 0.00 O ATOM 220 CB ALA A 17 1.844 3.083 -1.527 1.00 0.00 C ATOM 0 H ALA A 17 1.411 2.920 -3.979 1.00 0.00 H new ATOM 0 HA ALA A 17 1.608 1.038 -2.102 1.00 0.00 H new ATOM 0 HB1 ALA A 17 2.034 2.852 -0.479 1.00 0.00 H new ATOM 0 HB2 ALA A 17 2.793 3.184 -2.055 1.00 0.00 H new ATOM 0 HB3 ALA A 17 1.289 4.018 -1.598 1.00 0.00 H new ATOM 226 N TYR A 18 -1.208 2.672 -1.552 1.00 0.00 N ATOM 227 CA TYR A 18 -2.493 2.589 -0.869 1.00 0.00 C ATOM 228 C TYR A 18 -3.191 1.269 -1.183 1.00 0.00 C ATOM 229 O TYR A 18 -3.588 0.534 -0.278 1.00 0.00 O ATOM 230 CB TYR A 18 -3.388 3.761 -1.276 1.00 0.00 C ATOM 231 CG TYR A 18 -4.664 3.856 -0.471 1.00 0.00 C ATOM 232 CD1 TYR A 18 -4.661 4.393 0.811 1.00 0.00 C ATOM 233 CD2 TYR A 18 -5.872 3.410 -0.991 1.00 0.00 C ATOM 234 CE1 TYR A 18 -5.824 4.482 1.551 1.00 0.00 C ATOM 235 CE2 TYR A 18 -7.040 3.496 -0.260 1.00 0.00 C ATOM 236 CZ TYR A 18 -7.011 4.032 1.011 1.00 0.00 C ATOM 237 OH TYR A 18 -8.173 4.120 1.743 1.00 0.00 O ATOM 0 H TYR A 18 -1.104 3.487 -2.157 1.00 0.00 H new ATOM 0 HA TYR A 18 -2.309 2.637 0.204 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -2.829 4.690 -1.166 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -3.641 3.665 -2.332 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -3.733 4.747 1.236 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -5.898 2.988 -1.985 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -5.804 4.901 2.546 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -7.971 3.146 -0.681 1.00 0.00 H new ATOM 0 HH TYR A 18 -8.563 3.227 1.846 1.00 0.00 H new ATOM 247 N TYR A 19 -3.337 0.976 -2.470 1.00 0.00 N ATOM 248 CA TYR A 19 -3.989 -0.254 -2.905 1.00 0.00 C ATOM 249 C TYR A 19 -3.416 -1.462 -2.171 1.00 0.00 C ATOM 250 O TYR A 19 -4.156 -2.335 -1.716 1.00 0.00 O ATOM 251 CB TYR A 19 -3.826 -0.436 -4.415 1.00 0.00 C ATOM 252 CG TYR A 19 -4.305 -1.779 -4.918 1.00 0.00 C ATOM 253 CD1 TYR A 19 -3.548 -2.927 -4.718 1.00 0.00 C ATOM 254 CD2 TYR A 19 -5.512 -1.901 -5.594 1.00 0.00 C ATOM 255 CE1 TYR A 19 -3.980 -4.156 -5.177 1.00 0.00 C ATOM 256 CE2 TYR A 19 -5.954 -3.126 -6.054 1.00 0.00 C ATOM 257 CZ TYR A 19 -5.184 -4.251 -5.843 1.00 0.00 C ATOM 258 OH TYR A 19 -5.619 -5.473 -6.302 1.00 0.00 O ATOM 0 H TYR A 19 -3.013 1.573 -3.231 1.00 0.00 H new ATOM 0 HA TYR A 19 -5.050 -0.177 -2.668 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -4.376 0.352 -4.929 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -2.775 -0.314 -4.676 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -2.606 -2.857 -4.195 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -6.116 -1.022 -5.763 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -3.378 -5.038 -5.015 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -6.897 -3.203 -6.576 1.00 0.00 H new ATOM 0 HH TYR A 19 -6.485 -5.366 -6.748 1.00 0.00 H new ATOM 268 N PHE A 20 -2.092 -1.507 -2.061 1.00 0.00 N ATOM 269 CA PHE A 20 -1.418 -2.608 -1.383 1.00 0.00 C ATOM 270 C PHE A 20 -1.783 -2.641 0.099 1.00 0.00 C ATOM 271 O PHE A 20 -1.964 -3.710 0.681 1.00 0.00 O ATOM 272 CB PHE A 20 0.098 -2.481 -1.543 1.00 0.00 C ATOM 273 CG PHE A 20 0.627 -3.142 -2.784 1.00 0.00 C ATOM 274 CD1 PHE A 20 0.220 -2.716 -4.038 1.00 0.00 C ATOM 275 CD2 PHE A 20 1.533 -4.186 -2.697 1.00 0.00 C ATOM 276 CE1 PHE A 20 0.704 -3.322 -5.183 1.00 0.00 C ATOM 277 CE2 PHE A 20 2.022 -4.796 -3.837 1.00 0.00 C ATOM 278 CZ PHE A 20 1.608 -4.362 -5.082 1.00 0.00 C ATOM 0 H PHE A 20 -1.465 -0.794 -2.433 1.00 0.00 H new ATOM 0 HA PHE A 20 -1.749 -3.540 -1.841 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.366 -1.425 -1.561 1.00 0.00 H new ATOM 0 HB3 PHE A 20 0.585 -2.919 -0.672 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -0.484 -1.901 -4.122 1.00 0.00 H new ATOM 0 HD2 PHE A 20 1.861 -4.528 -1.727 1.00 0.00 H new ATOM 0 HE1 PHE A 20 0.376 -2.983 -6.154 1.00 0.00 H new ATOM 0 HE2 PHE A 20 2.726 -5.610 -3.755 1.00 0.00 H new ATOM 0 HZ PHE A 20 1.990 -4.835 -5.974 1.00 0.00 H new ATOM 288 N PHE A 21 -1.889 -1.461 0.701 1.00 0.00 N ATOM 289 CA PHE A 21 -2.232 -1.353 2.115 1.00 0.00 C ATOM 290 C PHE A 21 -3.631 -1.902 2.379 1.00 0.00 C ATOM 291 O PHE A 21 -3.853 -2.628 3.347 1.00 0.00 O ATOM 292 CB PHE A 21 -2.147 0.104 2.572 1.00 0.00 C ATOM 293 CG PHE A 21 -2.665 0.327 3.964 1.00 0.00 C ATOM 294 CD1 PHE A 21 -1.943 -0.109 5.064 1.00 0.00 C ATOM 295 CD2 PHE A 21 -3.874 0.971 4.173 1.00 0.00 C ATOM 296 CE1 PHE A 21 -2.417 0.094 6.347 1.00 0.00 C ATOM 297 CE2 PHE A 21 -4.352 1.177 5.453 1.00 0.00 C ATOM 298 CZ PHE A 21 -3.623 0.737 6.541 1.00 0.00 C ATOM 0 H PHE A 21 -1.743 -0.567 0.233 1.00 0.00 H new ATOM 0 HA PHE A 21 -1.516 -1.946 2.684 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -1.109 0.432 2.522 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -2.712 0.727 1.879 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -0.999 -0.613 4.917 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -4.449 1.316 3.326 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -1.845 -0.250 7.196 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -5.295 1.682 5.603 1.00 0.00 H new ATOM 0 HZ PHE A 21 -3.996 0.896 7.542 1.00 0.00 H new ATOM 308 N VAL A 22 -4.573 -1.547 1.510 1.00 0.00 N ATOM 309 CA VAL A 22 -5.951 -2.001 1.648 1.00 0.00 C ATOM 310 C VAL A 22 -6.083 -3.475 1.276 1.00 0.00 C ATOM 311 O VAL A 22 -6.987 -4.164 1.746 1.00 0.00 O ATOM 312 CB VAL A 22 -6.906 -1.174 0.769 1.00 0.00 C ATOM 313 CG1 VAL A 22 -8.347 -1.604 0.993 1.00 0.00 C ATOM 314 CG2 VAL A 22 -6.735 0.312 1.048 1.00 0.00 C ATOM 0 H VAL A 22 -4.406 -0.946 0.703 1.00 0.00 H new ATOM 0 HA VAL A 22 -6.225 -1.866 2.694 1.00 0.00 H new ATOM 0 HB VAL A 22 -6.657 -1.355 -0.277 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -9.007 -1.008 0.363 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -8.456 -2.658 0.738 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -8.613 -1.455 2.040 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -7.418 0.881 0.418 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -6.956 0.513 2.096 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -5.709 0.607 0.830 1.00 0.00 H new ATOM 324 N GLN A 23 -5.175 -3.948 0.429 1.00 0.00 N ATOM 325 CA GLN A 23 -5.190 -5.340 -0.006 1.00 0.00 C ATOM 326 C GLN A 23 -4.613 -6.254 1.070 1.00 0.00 C ATOM 327 O GLN A 23 -4.957 -7.433 1.146 1.00 0.00 O ATOM 328 CB GLN A 23 -4.399 -5.499 -1.305 1.00 0.00 C ATOM 329 CG GLN A 23 -4.872 -6.657 -2.168 1.00 0.00 C ATOM 330 CD GLN A 23 -3.923 -6.960 -3.312 1.00 0.00 C ATOM 331 OE1 GLN A 23 -2.821 -6.418 -3.378 1.00 0.00 O ATOM 332 NE2 GLN A 23 -4.349 -7.830 -4.220 1.00 0.00 N ATOM 0 H GLN A 23 -4.421 -3.389 0.031 1.00 0.00 H new ATOM 0 HA GLN A 23 -6.227 -5.627 -0.183 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -4.471 -4.576 -1.880 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -3.346 -5.643 -1.064 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -4.982 -7.546 -1.547 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -5.858 -6.426 -2.571 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -5.271 -8.256 -4.125 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -3.754 -8.073 -5.012 1.00 0.00 H new ATOM 341 N GLU A 24 -3.733 -5.701 1.899 1.00 0.00 N ATOM 342 CA GLU A 24 -3.108 -6.467 2.971 1.00 0.00 C ATOM 343 C GLU A 24 -3.898 -6.334 4.269 1.00 0.00 C ATOM 344 O GLU A 24 -3.494 -6.850 5.311 1.00 0.00 O ATOM 345 CB GLU A 24 -1.667 -6.000 3.188 1.00 0.00 C ATOM 346 CG GLU A 24 -0.731 -6.359 2.045 1.00 0.00 C ATOM 347 CD GLU A 24 0.702 -5.940 2.310 1.00 0.00 C ATOM 348 OE1 GLU A 24 0.961 -5.367 3.389 1.00 0.00 O ATOM 349 OE2 GLU A 24 1.563 -6.183 1.439 1.00 0.00 O ATOM 0 H GLU A 24 -3.437 -4.726 1.849 1.00 0.00 H new ATOM 0 HA GLU A 24 -3.102 -7.516 2.676 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -1.661 -4.919 3.325 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -1.286 -6.440 4.110 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -0.766 -7.435 1.877 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -1.082 -5.882 1.130 1.00 0.00 H new ATOM 356 N LYS A 25 -5.027 -5.637 4.197 1.00 0.00 N ATOM 357 CA LYS A 25 -5.877 -5.435 5.366 1.00 0.00 C ATOM 358 C LYS A 25 -7.246 -6.074 5.159 1.00 0.00 C ATOM 359 O LYS A 25 -7.942 -6.399 6.122 1.00 0.00 O ATOM 360 CB LYS A 25 -6.037 -3.940 5.653 1.00 0.00 C ATOM 361 CG LYS A 25 -4.797 -3.300 6.251 1.00 0.00 C ATOM 362 CD LYS A 25 -4.671 -3.606 7.734 1.00 0.00 C ATOM 363 CE LYS A 25 -3.939 -2.497 8.472 1.00 0.00 C ATOM 364 NZ LYS A 25 -4.875 -1.454 8.976 1.00 0.00 N ATOM 0 H LYS A 25 -5.375 -5.203 3.342 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.398 -5.913 6.221 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -6.290 -3.426 4.726 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -6.875 -3.797 6.336 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -3.912 -3.661 5.728 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -4.836 -2.221 6.103 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -5.664 -3.738 8.165 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -4.138 -4.547 7.868 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -3.384 -2.922 9.309 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -3.209 -2.038 7.806 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -4.567 -1.137 9.918 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -4.878 -0.645 8.322 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -5.834 -1.850 9.040 1.00 0.00 H new ATOM 378 N ILE A 26 -7.628 -6.251 3.898 1.00 0.00 N ATOM 379 CA ILE A 26 -8.913 -6.853 3.567 1.00 0.00 C ATOM 380 C ILE A 26 -9.255 -7.985 4.530 1.00 0.00 C ATOM 381 O ILE A 26 -10.285 -7.970 5.204 1.00 0.00 O ATOM 382 CB ILE A 26 -8.924 -7.399 2.127 1.00 0.00 C ATOM 383 CG1 ILE A 26 -9.404 -6.321 1.154 1.00 0.00 C ATOM 384 CG2 ILE A 26 -9.808 -8.634 2.036 1.00 0.00 C ATOM 385 CD1 ILE A 26 -9.073 -6.621 -0.293 1.00 0.00 C ATOM 0 H ILE A 26 -7.066 -5.986 3.089 1.00 0.00 H new ATOM 0 HA ILE A 26 -9.662 -6.066 3.655 1.00 0.00 H new ATOM 0 HB ILE A 26 -7.908 -7.683 1.853 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -10.483 -6.206 1.255 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -8.955 -5.367 1.431 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -9.806 -9.008 1.012 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -9.426 -9.405 2.705 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -10.826 -8.375 2.325 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -9.443 -5.814 -0.926 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -7.993 -6.706 -0.409 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -9.545 -7.559 -0.587 1.00 0.00 H new ATOM 397 N PRO A 27 -8.369 -8.989 4.601 1.00 0.00 N ATOM 398 CA PRO A 27 -8.554 -10.147 5.480 1.00 0.00 C ATOM 399 C PRO A 27 -8.407 -9.784 6.954 1.00 0.00 C ATOM 400 O PRO A 27 -8.899 -10.495 7.829 1.00 0.00 O ATOM 401 CB PRO A 27 -7.436 -11.101 5.051 1.00 0.00 C ATOM 402 CG PRO A 27 -6.387 -10.218 4.470 1.00 0.00 C ATOM 403 CD PRO A 27 -7.118 -9.072 3.827 1.00 0.00 C ATOM 0 HA PRO A 27 -9.554 -10.572 5.389 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -7.052 -11.667 5.899 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -7.793 -11.826 4.319 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -5.706 -9.862 5.242 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -5.785 -10.757 3.738 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -6.546 -8.146 3.887 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -7.311 -9.260 2.771 1.00 0.00 H new ATOM 411 N GLU A 28 -7.727 -8.674 7.221 1.00 0.00 N ATOM 412 CA GLU A 28 -7.516 -8.218 8.589 1.00 0.00 C ATOM 413 C GLU A 28 -8.808 -7.668 9.185 1.00 0.00 C ATOM 414 O GLU A 28 -9.128 -7.923 10.347 1.00 0.00 O ATOM 415 CB GLU A 28 -6.426 -7.145 8.632 1.00 0.00 C ATOM 416 CG GLU A 28 -6.219 -6.540 10.010 1.00 0.00 C ATOM 417 CD GLU A 28 -4.803 -6.042 10.222 1.00 0.00 C ATOM 418 OE1 GLU A 28 -3.857 -6.759 9.836 1.00 0.00 O ATOM 419 OE2 GLU A 28 -4.642 -4.934 10.776 1.00 0.00 O ATOM 0 H GLU A 28 -7.313 -8.074 6.508 1.00 0.00 H new ATOM 0 HA GLU A 28 -7.197 -9.074 9.183 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -5.487 -7.580 8.291 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -6.682 -6.351 7.931 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -6.915 -5.713 10.148 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -6.455 -7.286 10.769 1.00 0.00 H new ATOM 426 N LEU A 29 -9.549 -6.912 8.382 1.00 0.00 N ATOM 427 CA LEU A 29 -10.807 -6.325 8.829 1.00 0.00 C ATOM 428 C LEU A 29 -11.905 -7.382 8.903 1.00 0.00 C ATOM 429 O LEU A 29 -12.720 -7.380 9.825 1.00 0.00 O ATOM 430 CB LEU A 29 -11.230 -5.199 7.884 1.00 0.00 C ATOM 431 CG LEU A 29 -10.325 -3.967 7.860 1.00 0.00 C ATOM 432 CD1 LEU A 29 -10.768 -2.999 6.774 1.00 0.00 C ATOM 433 CD2 LEU A 29 -10.319 -3.282 9.219 1.00 0.00 C ATOM 0 H LEU A 29 -9.300 -6.691 7.418 1.00 0.00 H new ATOM 0 HA LEU A 29 -10.655 -5.916 9.828 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -11.287 -5.603 6.873 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -12.236 -4.881 8.158 1.00 0.00 H new ATOM 0 HG LEU A 29 -9.309 -4.291 7.635 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -10.112 -2.129 6.773 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -10.718 -3.493 5.804 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -11.793 -2.681 6.966 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -9.670 -2.407 9.183 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -11.332 -2.971 9.474 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -9.951 -3.976 9.975 1.00 0.00 H new ATOM 445 N ARG A 30 -11.918 -8.284 7.926 1.00 0.00 N ATOM 446 CA ARG A 30 -12.915 -9.347 7.881 1.00 0.00 C ATOM 447 C ARG A 30 -13.022 -10.048 9.232 1.00 0.00 C ATOM 448 O ARG A 30 -14.118 -10.376 9.686 1.00 0.00 O ATOM 449 CB ARG A 30 -12.559 -10.362 6.793 1.00 0.00 C ATOM 450 CG ARG A 30 -12.867 -9.878 5.385 1.00 0.00 C ATOM 451 CD ARG A 30 -12.384 -10.870 4.338 1.00 0.00 C ATOM 452 NE ARG A 30 -13.022 -12.176 4.486 1.00 0.00 N ATOM 453 CZ ARG A 30 -12.567 -13.285 3.912 1.00 0.00 C ATOM 454 NH1 ARG A 30 -11.479 -13.246 3.155 1.00 0.00 N ATOM 455 NH2 ARG A 30 -13.202 -14.435 4.094 1.00 0.00 N ATOM 0 H ARG A 30 -11.250 -8.300 7.156 1.00 0.00 H new ATOM 0 HA ARG A 30 -13.880 -8.898 7.647 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -11.497 -10.599 6.863 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -13.105 -11.287 6.978 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -13.941 -9.728 5.277 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -12.392 -8.911 5.219 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -12.591 -10.476 3.343 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -11.303 -10.984 4.418 1.00 0.00 H new ATOM 0 HE ARG A 30 -13.862 -12.240 5.061 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -10.989 -12.363 3.012 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -11.132 -14.099 2.716 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -14.040 -14.469 4.675 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -12.852 -15.286 3.653 1.00 0.00 H new ATOM 469 N ARG A 31 -11.877 -10.277 9.866 1.00 0.00 N ATOM 470 CA ARG A 31 -11.842 -10.942 11.164 1.00 0.00 C ATOM 471 C ARG A 31 -12.240 -9.980 12.279 1.00 0.00 C ATOM 472 O ARG A 31 -12.768 -10.393 13.310 1.00 0.00 O ATOM 473 CB ARG A 31 -10.446 -11.506 11.435 1.00 0.00 C ATOM 474 CG ARG A 31 -9.356 -10.448 11.451 1.00 0.00 C ATOM 475 CD ARG A 31 -8.177 -10.876 12.311 1.00 0.00 C ATOM 476 NE ARG A 31 -7.339 -11.867 11.639 1.00 0.00 N ATOM 477 CZ ARG A 31 -6.457 -12.633 12.270 1.00 0.00 C ATOM 478 NH1 ARG A 31 -6.297 -12.523 13.581 1.00 0.00 N ATOM 479 NH2 ARG A 31 -5.732 -13.511 11.588 1.00 0.00 N ATOM 0 H ARG A 31 -10.961 -10.012 9.503 1.00 0.00 H new ATOM 0 HA ARG A 31 -12.559 -11.762 11.143 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -10.452 -12.024 12.394 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -10.209 -12.249 10.673 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -9.016 -10.259 10.433 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -9.763 -9.510 11.830 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -7.575 -10.002 12.561 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -8.545 -11.289 13.250 1.00 0.00 H new ATOM 0 HE ARG A 31 -7.437 -11.976 10.630 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -6.852 -11.849 14.108 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -5.619 -13.113 14.063 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -5.852 -13.597 10.579 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -5.054 -14.099 12.073 1.00 0.00 H new ATOM 493 N ARG A 32 -11.980 -8.693 12.063 1.00 0.00 N ATOM 494 CA ARG A 32 -12.309 -7.672 13.050 1.00 0.00 C ATOM 495 C ARG A 32 -13.816 -7.597 13.274 1.00 0.00 C ATOM 496 O ARG A 32 -14.282 -7.487 14.407 1.00 0.00 O ATOM 497 CB ARG A 32 -11.780 -6.309 12.601 1.00 0.00 C ATOM 498 CG ARG A 32 -10.301 -6.106 12.883 1.00 0.00 C ATOM 499 CD ARG A 32 -9.974 -4.639 13.113 1.00 0.00 C ATOM 500 NE ARG A 32 -10.139 -4.255 14.512 1.00 0.00 N ATOM 501 CZ ARG A 32 -9.361 -4.699 15.493 1.00 0.00 C ATOM 502 NH1 ARG A 32 -8.369 -5.539 15.229 1.00 0.00 N ATOM 503 NH2 ARG A 32 -9.573 -4.304 16.742 1.00 0.00 N ATOM 0 H ARG A 32 -11.543 -8.334 11.214 1.00 0.00 H new ATOM 0 HA ARG A 32 -11.833 -7.946 13.992 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -11.956 -6.195 11.531 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -12.348 -5.525 13.103 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -10.014 -6.686 13.760 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -9.715 -6.484 12.045 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -8.948 -4.443 12.802 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -10.620 -4.021 12.489 1.00 0.00 H new ATOM 0 HE ARG A 32 -10.893 -3.610 14.749 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -8.202 -5.846 14.271 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -7.773 -5.878 15.984 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -10.335 -3.658 16.950 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -8.974 -4.646 17.494 1.00 0.00 H new ATOM 517 N GLY A 33 -14.575 -7.656 12.183 1.00 0.00 N ATOM 518 CA GLY A 33 -16.021 -7.591 12.282 1.00 0.00 C ATOM 519 C GLY A 33 -16.614 -6.504 11.407 1.00 0.00 C ATOM 520 O GLY A 33 -17.563 -5.826 11.805 1.00 0.00 O ATOM 0 H GLY A 33 -14.214 -7.748 11.233 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -16.445 -8.554 11.997 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -16.303 -7.412 13.320 1.00 0.00 H new ATOM 524 N LEU A 34 -16.055 -6.335 10.214 1.00 0.00 N ATOM 525 CA LEU A 34 -16.533 -5.321 9.282 1.00 0.00 C ATOM 526 C LEU A 34 -16.840 -5.935 7.920 1.00 0.00 C ATOM 527 O LEU A 34 -16.158 -6.848 7.455 1.00 0.00 O ATOM 528 CB LEU A 34 -15.493 -4.209 9.129 1.00 0.00 C ATOM 529 CG LEU A 34 -15.216 -3.373 10.379 1.00 0.00 C ATOM 530 CD1 LEU A 34 -13.969 -2.524 10.188 1.00 0.00 C ATOM 531 CD2 LEU A 34 -16.416 -2.496 10.710 1.00 0.00 C ATOM 0 H LEU A 34 -15.270 -6.888 9.869 1.00 0.00 H new ATOM 0 HA LEU A 34 -17.453 -4.897 9.685 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -14.555 -4.658 8.802 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -15.820 -3.539 8.334 1.00 0.00 H new ATOM 0 HG LEU A 34 -15.044 -4.050 11.216 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -13.788 -1.936 11.088 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -13.113 -3.172 9.999 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -14.111 -1.855 9.340 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -16.202 -1.908 11.602 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -16.619 -1.827 9.874 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -17.288 -3.125 10.891 1.00 0.00 H new ATOM 543 N PRO A 35 -17.891 -5.423 7.262 1.00 0.00 N ATOM 544 CA PRO A 35 -18.311 -5.904 5.943 1.00 0.00 C ATOM 545 C PRO A 35 -17.319 -5.530 4.847 1.00 0.00 C ATOM 546 O PRO A 35 -17.490 -4.526 4.156 1.00 0.00 O ATOM 547 CB PRO A 35 -19.650 -5.195 5.717 1.00 0.00 C ATOM 548 CG PRO A 35 -19.573 -3.965 6.553 1.00 0.00 C ATOM 549 CD PRO A 35 -18.750 -4.333 7.757 1.00 0.00 C ATOM 0 HA PRO A 35 -18.377 -6.991 5.908 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -19.796 -4.950 4.665 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -20.487 -5.825 6.016 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -19.112 -3.146 6.001 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -20.568 -3.631 6.848 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -18.161 -3.488 8.115 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -19.376 -4.660 8.587 1.00 0.00 H new ATOM 557 N VAL A 36 -16.282 -6.347 4.692 1.00 0.00 N ATOM 558 CA VAL A 36 -15.262 -6.103 3.677 1.00 0.00 C ATOM 559 C VAL A 36 -15.109 -7.306 2.753 1.00 0.00 C ATOM 560 O VAL A 36 -14.517 -8.318 3.128 1.00 0.00 O ATOM 561 CB VAL A 36 -13.898 -5.785 4.318 1.00 0.00 C ATOM 562 CG1 VAL A 36 -13.788 -4.299 4.628 1.00 0.00 C ATOM 563 CG2 VAL A 36 -13.693 -6.617 5.575 1.00 0.00 C ATOM 0 H VAL A 36 -16.125 -7.183 5.255 1.00 0.00 H new ATOM 0 HA VAL A 36 -15.592 -5.242 3.096 1.00 0.00 H new ATOM 0 HB VAL A 36 -13.113 -6.043 3.608 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -12.818 -4.093 5.080 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -13.888 -3.727 3.706 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -14.580 -4.012 5.320 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -12.724 -6.379 6.015 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -14.482 -6.392 6.293 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -13.726 -7.676 5.320 1.00 0.00 H new ATOM 573 N ALA A 37 -15.644 -7.188 1.543 1.00 0.00 N ATOM 574 CA ALA A 37 -15.564 -8.264 0.563 1.00 0.00 C ATOM 575 C ALA A 37 -14.411 -8.038 -0.407 1.00 0.00 C ATOM 576 O ALA A 37 -13.784 -8.989 -0.872 1.00 0.00 O ATOM 577 CB ALA A 37 -16.879 -8.386 -0.195 1.00 0.00 C ATOM 0 H ALA A 37 -16.138 -6.357 1.217 1.00 0.00 H new ATOM 0 HA ALA A 37 -15.377 -9.196 1.097 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -16.805 -9.193 -0.924 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -17.685 -8.603 0.507 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -17.090 -7.449 -0.711 1.00 0.00 H new ATOM 583 N ARG A 38 -14.138 -6.773 -0.711 1.00 0.00 N ATOM 584 CA ARG A 38 -13.060 -6.423 -1.628 1.00 0.00 C ATOM 585 C ARG A 38 -12.350 -5.151 -1.174 1.00 0.00 C ATOM 586 O ARG A 38 -12.742 -4.528 -0.186 1.00 0.00 O ATOM 587 CB ARG A 38 -13.608 -6.236 -3.044 1.00 0.00 C ATOM 588 CG ARG A 38 -14.658 -5.142 -3.151 1.00 0.00 C ATOM 589 CD ARG A 38 -15.333 -5.149 -4.513 1.00 0.00 C ATOM 590 NE ARG A 38 -14.514 -4.498 -5.533 1.00 0.00 N ATOM 591 CZ ARG A 38 -14.630 -4.741 -6.834 1.00 0.00 C ATOM 592 NH1 ARG A 38 -15.525 -5.616 -7.272 1.00 0.00 N ATOM 593 NH2 ARG A 38 -13.848 -4.108 -7.701 1.00 0.00 N ATOM 0 H ARG A 38 -14.649 -5.974 -0.336 1.00 0.00 H new ATOM 0 HA ARG A 38 -12.338 -7.240 -1.629 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -12.782 -6.002 -3.716 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -14.040 -7.177 -3.385 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -15.408 -5.278 -2.372 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -14.193 -4.171 -2.979 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -15.535 -6.177 -4.812 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -16.296 -4.642 -4.443 1.00 0.00 H new ATOM 0 HE ARG A 38 -13.815 -3.820 -5.230 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -16.127 -6.105 -6.609 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -15.611 -5.800 -8.272 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -13.158 -3.435 -7.368 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -13.938 -4.295 -8.700 1.00 0.00 H new ATOM 607 N VAL A 39 -11.305 -4.770 -1.901 1.00 0.00 N ATOM 608 CA VAL A 39 -10.541 -3.572 -1.573 1.00 0.00 C ATOM 609 C VAL A 39 -11.447 -2.349 -1.492 1.00 0.00 C ATOM 610 O VAL A 39 -11.398 -1.591 -0.524 1.00 0.00 O ATOM 611 CB VAL A 39 -9.435 -3.311 -2.612 1.00 0.00 C ATOM 612 CG1 VAL A 39 -8.902 -1.892 -2.479 1.00 0.00 C ATOM 613 CG2 VAL A 39 -8.312 -4.327 -2.462 1.00 0.00 C ATOM 0 H VAL A 39 -10.968 -5.274 -2.721 1.00 0.00 H new ATOM 0 HA VAL A 39 -10.081 -3.745 -0.600 1.00 0.00 H new ATOM 0 HB VAL A 39 -9.863 -3.421 -3.608 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -8.121 -1.726 -3.221 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -9.713 -1.182 -2.640 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -8.489 -1.751 -1.480 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -7.539 -4.127 -3.204 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -7.884 -4.251 -1.463 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -8.708 -5.332 -2.612 1.00 0.00 H new ATOM 623 N ALA A 40 -12.273 -2.161 -2.516 1.00 0.00 N ATOM 624 CA ALA A 40 -13.191 -1.030 -2.560 1.00 0.00 C ATOM 625 C ALA A 40 -13.970 -0.905 -1.255 1.00 0.00 C ATOM 626 O ALA A 40 -14.347 0.194 -0.848 1.00 0.00 O ATOM 627 CB ALA A 40 -14.147 -1.172 -3.735 1.00 0.00 C ATOM 0 H ALA A 40 -12.325 -2.778 -3.327 1.00 0.00 H new ATOM 0 HA ALA A 40 -12.603 -0.121 -2.691 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -14.827 -0.320 -3.756 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -13.579 -1.205 -4.665 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -14.721 -2.092 -3.628 1.00 0.00 H new ATOM 633 N ASP A 41 -14.208 -2.038 -0.602 1.00 0.00 N ATOM 634 CA ASP A 41 -14.942 -2.054 0.657 1.00 0.00 C ATOM 635 C ASP A 41 -14.047 -1.618 1.813 1.00 0.00 C ATOM 636 O ASP A 41 -14.466 -0.855 2.682 1.00 0.00 O ATOM 637 CB ASP A 41 -15.502 -3.452 0.928 1.00 0.00 C ATOM 638 CG ASP A 41 -16.830 -3.688 0.235 1.00 0.00 C ATOM 639 OD1 ASP A 41 -17.644 -2.742 0.175 1.00 0.00 O ATOM 640 OD2 ASP A 41 -17.055 -4.817 -0.247 1.00 0.00 O ATOM 0 H ASP A 41 -13.903 -2.956 -0.924 1.00 0.00 H new ATOM 0 HA ASP A 41 -15.770 -1.349 0.576 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -14.783 -4.200 0.593 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -15.627 -3.588 2.002 1.00 0.00 H new ATOM 645 N ALA A 42 -12.813 -2.112 1.818 1.00 0.00 N ATOM 646 CA ALA A 42 -11.859 -1.773 2.867 1.00 0.00 C ATOM 647 C ALA A 42 -11.218 -0.414 2.607 1.00 0.00 C ATOM 648 O ALA A 42 -10.528 0.131 3.469 1.00 0.00 O ATOM 649 CB ALA A 42 -10.789 -2.851 2.975 1.00 0.00 C ATOM 0 H ALA A 42 -12.451 -2.748 1.108 1.00 0.00 H new ATOM 0 HA ALA A 42 -12.400 -1.716 3.812 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -10.083 -2.585 3.762 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -11.257 -3.806 3.215 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -10.260 -2.935 2.026 1.00 0.00 H new ATOM 655 N ILE A 43 -11.451 0.128 1.417 1.00 0.00 N ATOM 656 CA ILE A 43 -10.897 1.424 1.045 1.00 0.00 C ATOM 657 C ILE A 43 -11.111 2.451 2.153 1.00 0.00 C ATOM 658 O ILE A 43 -10.166 3.038 2.680 1.00 0.00 O ATOM 659 CB ILE A 43 -11.525 1.953 -0.258 1.00 0.00 C ATOM 660 CG1 ILE A 43 -10.710 1.488 -1.467 1.00 0.00 C ATOM 661 CG2 ILE A 43 -11.615 3.471 -0.225 1.00 0.00 C ATOM 662 CD1 ILE A 43 -11.183 2.079 -2.777 1.00 0.00 C ATOM 0 H ILE A 43 -12.020 -0.311 0.693 1.00 0.00 H new ATOM 0 HA ILE A 43 -9.828 1.277 0.889 1.00 0.00 H new ATOM 0 HB ILE A 43 -12.534 1.551 -0.347 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -9.664 1.754 -1.314 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -10.756 0.401 -1.530 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -12.061 3.829 -1.153 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -12.233 3.781 0.618 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -10.616 3.892 -0.116 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -10.560 1.706 -3.590 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -12.220 1.792 -2.953 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -11.110 3.166 -2.733 1.00 0.00 H new ATOM 674 N PRO A 44 -12.384 2.672 2.516 1.00 0.00 N ATOM 675 CA PRO A 44 -12.752 3.628 3.565 1.00 0.00 C ATOM 676 C PRO A 44 -12.336 3.152 4.954 1.00 0.00 C ATOM 677 O PRO A 44 -11.820 3.928 5.757 1.00 0.00 O ATOM 678 CB PRO A 44 -14.277 3.700 3.459 1.00 0.00 C ATOM 679 CG PRO A 44 -14.678 2.397 2.858 1.00 0.00 C ATOM 680 CD PRO A 44 -13.560 2.009 1.929 1.00 0.00 C ATOM 0 HA PRO A 44 -12.256 4.590 3.433 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -14.735 3.842 4.438 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -14.591 4.537 2.835 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -14.826 1.640 3.629 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -15.620 2.490 2.318 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -13.431 0.928 1.885 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -13.747 2.350 0.911 1.00 0.00 H new ATOM 688 N TYR A 45 -12.563 1.872 5.227 1.00 0.00 N ATOM 689 CA TYR A 45 -12.213 1.294 6.520 1.00 0.00 C ATOM 690 C TYR A 45 -10.701 1.266 6.713 1.00 0.00 C ATOM 691 O TYR A 45 -10.207 0.918 7.785 1.00 0.00 O ATOM 692 CB TYR A 45 -12.781 -0.121 6.638 1.00 0.00 C ATOM 693 CG TYR A 45 -14.264 -0.206 6.359 1.00 0.00 C ATOM 694 CD1 TYR A 45 -15.162 0.627 7.014 1.00 0.00 C ATOM 695 CD2 TYR A 45 -14.766 -1.117 5.439 1.00 0.00 C ATOM 696 CE1 TYR A 45 -16.519 0.553 6.763 1.00 0.00 C ATOM 697 CE2 TYR A 45 -16.122 -1.197 5.179 1.00 0.00 C ATOM 698 CZ TYR A 45 -16.993 -0.360 5.844 1.00 0.00 C ATOM 699 OH TYR A 45 -18.343 -0.436 5.590 1.00 0.00 O ATOM 0 H TYR A 45 -12.987 1.215 4.572 1.00 0.00 H new ATOM 0 HA TYR A 45 -12.648 1.919 7.300 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -12.252 -0.774 5.944 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -12.587 -0.498 7.642 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -14.793 1.345 7.732 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -14.086 -1.774 4.918 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -17.204 1.206 7.283 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -16.496 -1.910 4.460 1.00 0.00 H new ATOM 0 HH TYR A 45 -18.511 -1.129 4.917 1.00 0.00 H new ATOM 709 N CYS A 46 -9.970 1.636 5.666 1.00 0.00 N ATOM 710 CA CYS A 46 -8.513 1.653 5.718 1.00 0.00 C ATOM 711 C CYS A 46 -7.978 3.065 5.496 1.00 0.00 C ATOM 712 O CYS A 46 -6.783 3.317 5.649 1.00 0.00 O ATOM 713 CB CYS A 46 -7.933 0.704 4.669 1.00 0.00 C ATOM 714 SG CYS A 46 -8.264 -1.044 4.991 1.00 0.00 S ATOM 0 H CYS A 46 -10.363 1.928 4.771 1.00 0.00 H new ATOM 0 HA CYS A 46 -8.205 1.319 6.709 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -8.341 0.966 3.693 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -6.855 0.855 4.615 1.00 0.00 H new ATOM 0 HG CYS A 46 -7.303 -1.542 5.711 1.00 0.00 H new ATOM 720 N SER A 47 -8.871 3.980 5.134 1.00 0.00 N ATOM 721 CA SER A 47 -8.488 5.365 4.885 1.00 0.00 C ATOM 722 C SER A 47 -7.974 6.024 6.162 1.00 0.00 C ATOM 723 O SER A 47 -6.843 6.506 6.213 1.00 0.00 O ATOM 724 CB SER A 47 -9.676 6.154 4.332 1.00 0.00 C ATOM 725 OG SER A 47 -9.751 6.043 2.922 1.00 0.00 O ATOM 0 H SER A 47 -9.865 3.788 5.007 1.00 0.00 H new ATOM 0 HA SER A 47 -7.686 5.367 4.147 1.00 0.00 H new ATOM 0 HB2 SER A 47 -10.600 5.786 4.778 1.00 0.00 H new ATOM 0 HB3 SER A 47 -9.582 7.203 4.613 1.00 0.00 H new ATOM 0 HG SER A 47 -9.081 5.400 2.608 1.00 0.00 H new ATOM 731 N SER A 48 -8.816 6.042 7.190 1.00 0.00 N ATOM 732 CA SER A 48 -8.450 6.645 8.466 1.00 0.00 C ATOM 733 C SER A 48 -7.162 6.033 9.007 1.00 0.00 C ATOM 734 O SER A 48 -6.417 6.678 9.747 1.00 0.00 O ATOM 735 CB SER A 48 -9.580 6.465 9.482 1.00 0.00 C ATOM 736 OG SER A 48 -10.222 5.213 9.314 1.00 0.00 O ATOM 0 H SER A 48 -9.756 5.646 7.164 1.00 0.00 H new ATOM 0 HA SER A 48 -8.284 7.710 8.302 1.00 0.00 H new ATOM 0 HB2 SER A 48 -9.179 6.539 10.493 1.00 0.00 H new ATOM 0 HB3 SER A 48 -10.308 7.269 9.368 1.00 0.00 H new ATOM 0 HG SER A 48 -10.939 5.122 9.976 1.00 0.00 H new ATOM 742 N ASP A 49 -6.905 4.784 8.634 1.00 0.00 N ATOM 743 CA ASP A 49 -5.707 4.082 9.080 1.00 0.00 C ATOM 744 C ASP A 49 -4.508 4.455 8.214 1.00 0.00 C ATOM 745 O ASP A 49 -3.376 4.510 8.696 1.00 0.00 O ATOM 746 CB ASP A 49 -5.932 2.570 9.041 1.00 0.00 C ATOM 747 CG ASP A 49 -7.130 2.142 9.864 1.00 0.00 C ATOM 748 OD1 ASP A 49 -6.993 2.032 11.101 1.00 0.00 O ATOM 749 OD2 ASP A 49 -8.205 1.916 9.271 1.00 0.00 O ATOM 0 H ASP A 49 -7.511 4.236 8.023 1.00 0.00 H new ATOM 0 HA ASP A 49 -5.499 4.382 10.107 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -6.073 2.253 8.008 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -5.041 2.063 9.411 1.00 0.00 H new ATOM 754 N TRP A 50 -4.762 4.706 6.936 1.00 0.00 N ATOM 755 CA TRP A 50 -3.701 5.070 6.003 1.00 0.00 C ATOM 756 C TRP A 50 -3.096 6.422 6.368 1.00 0.00 C ATOM 757 O TRP A 50 -1.907 6.656 6.155 1.00 0.00 O ATOM 758 CB TRP A 50 -4.243 5.110 4.573 1.00 0.00 C ATOM 759 CG TRP A 50 -3.238 5.592 3.570 1.00 0.00 C ATOM 760 CD1 TRP A 50 -3.195 6.822 2.978 1.00 0.00 C ATOM 761 CD2 TRP A 50 -2.133 4.851 3.040 1.00 0.00 C ATOM 762 NE1 TRP A 50 -2.131 6.890 2.113 1.00 0.00 N ATOM 763 CE2 TRP A 50 -1.463 5.694 2.134 1.00 0.00 C ATOM 764 CE3 TRP A 50 -1.645 3.558 3.245 1.00 0.00 C ATOM 765 CZ2 TRP A 50 -0.331 5.284 1.435 1.00 0.00 C ATOM 766 CZ3 TRP A 50 -0.521 3.152 2.550 1.00 0.00 C ATOM 767 CH2 TRP A 50 0.127 4.013 1.654 1.00 0.00 C ATOM 0 H TRP A 50 -5.693 4.664 6.521 1.00 0.00 H new ATOM 0 HA TRP A 50 -2.919 4.313 6.067 1.00 0.00 H new ATOM 0 HB2 TRP A 50 -4.577 4.112 4.291 1.00 0.00 H new ATOM 0 HB3 TRP A 50 -5.118 5.760 4.542 1.00 0.00 H new ATOM 0 HD1 TRP A 50 -3.895 7.623 3.163 1.00 0.00 H new ATOM 0 HE1 TRP A 50 -1.879 7.700 1.546 1.00 0.00 H new ATOM 0 HE3 TRP A 50 -2.137 2.888 3.934 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 0.169 5.946 0.744 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 -0.136 2.154 2.700 1.00 0.00 H new ATOM 0 HH2 TRP A 50 1.004 3.667 1.127 1.00 0.00 H new ATOM 778 N ALA A 51 -3.921 7.305 6.918 1.00 0.00 N ATOM 779 CA ALA A 51 -3.466 8.631 7.315 1.00 0.00 C ATOM 780 C ALA A 51 -2.546 8.556 8.528 1.00 0.00 C ATOM 781 O ALA A 51 -1.859 9.523 8.862 1.00 0.00 O ATOM 782 CB ALA A 51 -4.656 9.533 7.608 1.00 0.00 C ATOM 0 H ALA A 51 -4.909 7.126 7.099 1.00 0.00 H new ATOM 0 HA ALA A 51 -2.898 9.055 6.487 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -4.300 10.520 7.903 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -5.274 9.622 6.714 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -5.248 9.104 8.417 1.00 0.00 H new ATOM 788 N LEU A 52 -2.538 7.403 9.188 1.00 0.00 N ATOM 789 CA LEU A 52 -1.702 7.201 10.366 1.00 0.00 C ATOM 790 C LEU A 52 -0.295 6.768 9.969 1.00 0.00 C ATOM 791 O LEU A 52 0.667 6.997 10.703 1.00 0.00 O ATOM 792 CB LEU A 52 -2.330 6.154 11.288 1.00 0.00 C ATOM 793 CG LEU A 52 -3.776 6.414 11.714 1.00 0.00 C ATOM 794 CD1 LEU A 52 -4.377 5.170 12.348 1.00 0.00 C ATOM 795 CD2 LEU A 52 -3.844 7.591 12.676 1.00 0.00 C ATOM 0 H LEU A 52 -3.101 6.594 8.927 1.00 0.00 H new ATOM 0 HA LEU A 52 -1.632 8.150 10.898 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -2.288 5.187 10.787 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -1.717 6.075 12.186 1.00 0.00 H new ATOM 0 HG LEU A 52 -4.358 6.661 10.826 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -5.406 5.374 12.645 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -4.362 4.351 11.628 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -3.794 4.892 13.226 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -4.880 7.762 12.969 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -3.248 7.372 13.562 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -3.453 8.483 12.187 1.00 0.00 H new ATOM 807 N LEU A 53 -0.182 6.142 8.803 1.00 0.00 N ATOM 808 CA LEU A 53 1.109 5.678 8.306 1.00 0.00 C ATOM 809 C LEU A 53 2.099 6.834 8.201 1.00 0.00 C ATOM 810 O LEU A 53 1.704 7.995 8.099 1.00 0.00 O ATOM 811 CB LEU A 53 0.940 5.010 6.939 1.00 0.00 C ATOM 812 CG LEU A 53 0.576 3.525 6.959 1.00 0.00 C ATOM 813 CD1 LEU A 53 0.011 3.097 5.613 1.00 0.00 C ATOM 814 CD2 LEU A 53 1.789 2.683 7.322 1.00 0.00 C ATOM 0 H LEU A 53 -0.968 5.944 8.184 1.00 0.00 H new ATOM 0 HA LEU A 53 1.504 4.949 9.014 1.00 0.00 H new ATOM 0 HB2 LEU A 53 0.167 5.546 6.388 1.00 0.00 H new ATOM 0 HB3 LEU A 53 1.869 5.129 6.381 1.00 0.00 H new ATOM 0 HG LEU A 53 -0.190 3.368 7.719 1.00 0.00 H new ATOM 0 HD11 LEU A 53 -0.243 2.037 5.645 1.00 0.00 H new ATOM 0 HD12 LEU A 53 -0.885 3.678 5.393 1.00 0.00 H new ATOM 0 HD13 LEU A 53 0.755 3.269 4.835 1.00 0.00 H new ATOM 0 HD21 LEU A 53 1.511 1.629 7.331 1.00 0.00 H new ATOM 0 HD22 LEU A 53 2.577 2.844 6.586 1.00 0.00 H new ATOM 0 HD23 LEU A 53 2.150 2.972 8.309 1.00 0.00 H new ATOM 826 N ARG A 54 3.386 6.505 8.226 1.00 0.00 N ATOM 827 CA ARG A 54 4.434 7.515 8.134 1.00 0.00 C ATOM 828 C ARG A 54 4.998 7.585 6.717 1.00 0.00 C ATOM 829 O ARG A 54 4.826 6.660 5.924 1.00 0.00 O ATOM 830 CB ARG A 54 5.557 7.210 9.127 1.00 0.00 C ATOM 831 CG ARG A 54 5.068 6.985 10.549 1.00 0.00 C ATOM 832 CD ARG A 54 6.137 7.345 11.568 1.00 0.00 C ATOM 833 NE ARG A 54 6.312 8.789 11.691 1.00 0.00 N ATOM 834 CZ ARG A 54 7.279 9.354 12.408 1.00 0.00 C ATOM 835 NH1 ARG A 54 8.151 8.600 13.061 1.00 0.00 N ATOM 836 NH2 ARG A 54 7.372 10.676 12.471 1.00 0.00 N ATOM 0 H ARG A 54 3.728 5.548 8.309 1.00 0.00 H new ATOM 0 HA ARG A 54 3.994 8.481 8.381 1.00 0.00 H new ATOM 0 HB2 ARG A 54 6.096 6.323 8.792 1.00 0.00 H new ATOM 0 HB3 ARG A 54 6.269 8.036 9.123 1.00 0.00 H new ATOM 0 HG2 ARG A 54 4.176 7.586 10.728 1.00 0.00 H new ATOM 0 HG3 ARG A 54 4.780 5.941 10.675 1.00 0.00 H new ATOM 0 HD2 ARG A 54 5.867 6.929 12.539 1.00 0.00 H new ATOM 0 HD3 ARG A 54 7.083 6.889 11.277 1.00 0.00 H new ATOM 0 HE ARG A 54 5.657 9.398 11.200 1.00 0.00 H new ATOM 0 HH11 ARG A 54 8.082 7.583 13.015 1.00 0.00 H new ATOM 0 HH12 ARG A 54 8.892 9.036 13.610 1.00 0.00 H new ATOM 0 HH21 ARG A 54 6.702 11.259 11.970 1.00 0.00 H new ATOM 0 HH22 ARG A 54 8.114 11.109 13.021 1.00 0.00 H new ATOM 850 N GLU A 55 5.671 8.689 6.408 1.00 0.00 N ATOM 851 CA GLU A 55 6.259 8.880 5.087 1.00 0.00 C ATOM 852 C GLU A 55 7.042 7.643 4.657 1.00 0.00 C ATOM 853 O GLU A 55 6.923 7.185 3.520 1.00 0.00 O ATOM 854 CB GLU A 55 7.175 10.105 5.084 1.00 0.00 C ATOM 855 CG GLU A 55 6.471 11.393 5.471 1.00 0.00 C ATOM 856 CD GLU A 55 7.407 12.402 6.108 1.00 0.00 C ATOM 857 OE1 GLU A 55 8.061 12.053 7.114 1.00 0.00 O ATOM 858 OE2 GLU A 55 7.486 13.541 5.601 1.00 0.00 O ATOM 0 H GLU A 55 5.823 9.464 7.054 1.00 0.00 H new ATOM 0 HA GLU A 55 5.449 9.041 4.376 1.00 0.00 H new ATOM 0 HB2 GLU A 55 8.001 9.932 5.773 1.00 0.00 H new ATOM 0 HB3 GLU A 55 7.608 10.222 4.090 1.00 0.00 H new ATOM 0 HG2 GLU A 55 6.016 11.834 4.584 1.00 0.00 H new ATOM 0 HG3 GLU A 55 5.662 11.166 6.165 1.00 0.00 H new ATOM 865 N GLU A 56 7.842 7.109 5.573 1.00 0.00 N ATOM 866 CA GLU A 56 8.646 5.926 5.287 1.00 0.00 C ATOM 867 C GLU A 56 7.766 4.768 4.828 1.00 0.00 C ATOM 868 O GLU A 56 8.019 4.155 3.791 1.00 0.00 O ATOM 869 CB GLU A 56 9.446 5.514 6.526 1.00 0.00 C ATOM 870 CG GLU A 56 10.625 4.607 6.215 1.00 0.00 C ATOM 871 CD GLU A 56 11.269 4.040 7.465 1.00 0.00 C ATOM 872 OE1 GLU A 56 10.607 3.240 8.161 1.00 0.00 O ATOM 873 OE2 GLU A 56 12.432 4.393 7.748 1.00 0.00 O ATOM 0 H GLU A 56 7.951 7.476 6.519 1.00 0.00 H new ATOM 0 HA GLU A 56 9.338 6.174 4.482 1.00 0.00 H new ATOM 0 HB2 GLU A 56 9.810 6.411 7.028 1.00 0.00 H new ATOM 0 HB3 GLU A 56 8.782 5.006 7.225 1.00 0.00 H new ATOM 0 HG2 GLU A 56 10.290 3.787 5.579 1.00 0.00 H new ATOM 0 HG3 GLU A 56 11.370 5.166 5.649 1.00 0.00 H new ATOM 880 N GLU A 57 6.731 4.472 5.610 1.00 0.00 N ATOM 881 CA GLU A 57 5.814 3.387 5.283 1.00 0.00 C ATOM 882 C GLU A 57 5.208 3.584 3.897 1.00 0.00 C ATOM 883 O GLU A 57 5.286 2.702 3.042 1.00 0.00 O ATOM 884 CB GLU A 57 4.702 3.297 6.331 1.00 0.00 C ATOM 885 CG GLU A 57 5.213 3.301 7.762 1.00 0.00 C ATOM 886 CD GLU A 57 6.504 2.522 7.923 1.00 0.00 C ATOM 887 OE1 GLU A 57 7.579 3.092 7.642 1.00 0.00 O ATOM 888 OE2 GLU A 57 6.439 1.344 8.330 1.00 0.00 O ATOM 0 H GLU A 57 6.508 4.968 6.473 1.00 0.00 H new ATOM 0 HA GLU A 57 6.380 2.455 5.283 1.00 0.00 H new ATOM 0 HB2 GLU A 57 4.018 4.135 6.196 1.00 0.00 H new ATOM 0 HB3 GLU A 57 4.127 2.386 6.162 1.00 0.00 H new ATOM 0 HG2 GLU A 57 5.372 4.330 8.084 1.00 0.00 H new ATOM 0 HG3 GLU A 57 4.452 2.876 8.417 1.00 0.00 H new ATOM 895 N LYS A 58 4.603 4.748 3.682 1.00 0.00 N ATOM 896 CA LYS A 58 3.984 5.063 2.401 1.00 0.00 C ATOM 897 C LYS A 58 4.939 4.771 1.248 1.00 0.00 C ATOM 898 O LYS A 58 4.562 4.134 0.265 1.00 0.00 O ATOM 899 CB LYS A 58 3.558 6.533 2.366 1.00 0.00 C ATOM 900 CG LYS A 58 2.570 6.906 3.457 1.00 0.00 C ATOM 901 CD LYS A 58 1.828 8.190 3.121 1.00 0.00 C ATOM 902 CE LYS A 58 0.570 8.342 3.961 1.00 0.00 C ATOM 903 NZ LYS A 58 -0.276 9.474 3.493 1.00 0.00 N ATOM 0 H LYS A 58 4.529 5.489 4.379 1.00 0.00 H new ATOM 0 HA LYS A 58 3.102 4.432 2.286 1.00 0.00 H new ATOM 0 HB2 LYS A 58 4.444 7.162 2.459 1.00 0.00 H new ATOM 0 HB3 LYS A 58 3.113 6.751 1.395 1.00 0.00 H new ATOM 0 HG2 LYS A 58 1.854 6.096 3.593 1.00 0.00 H new ATOM 0 HG3 LYS A 58 3.099 7.027 4.403 1.00 0.00 H new ATOM 0 HD2 LYS A 58 2.484 9.045 3.288 1.00 0.00 H new ATOM 0 HD3 LYS A 58 1.563 8.193 2.064 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -0.006 7.418 3.922 1.00 0.00 H new ATOM 0 HE3 LYS A 58 0.846 8.502 5.003 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -1.124 9.544 4.091 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 0.265 10.360 3.554 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -0.561 9.310 2.506 1.00 0.00 H new ATOM 917 N GLU A 59 6.175 5.241 1.377 1.00 0.00 N ATOM 918 CA GLU A 59 7.184 5.028 0.344 1.00 0.00 C ATOM 919 C GLU A 59 7.400 3.539 0.094 1.00 0.00 C ATOM 920 O GLU A 59 7.417 3.086 -1.051 1.00 0.00 O ATOM 921 CB GLU A 59 8.506 5.686 0.749 1.00 0.00 C ATOM 922 CG GLU A 59 9.536 5.717 -0.367 1.00 0.00 C ATOM 923 CD GLU A 59 10.934 6.013 0.137 1.00 0.00 C ATOM 924 OE1 GLU A 59 11.249 7.204 0.346 1.00 0.00 O ATOM 925 OE2 GLU A 59 11.713 5.056 0.325 1.00 0.00 O ATOM 0 H GLU A 59 6.503 5.771 2.185 1.00 0.00 H new ATOM 0 HA GLU A 59 6.826 5.485 -0.578 1.00 0.00 H new ATOM 0 HB2 GLU A 59 8.309 6.706 1.079 1.00 0.00 H new ATOM 0 HB3 GLU A 59 8.923 5.150 1.602 1.00 0.00 H new ATOM 0 HG2 GLU A 59 9.536 4.757 -0.883 1.00 0.00 H new ATOM 0 HG3 GLU A 59 9.250 6.472 -1.099 1.00 0.00 H new ATOM 932 N LYS A 60 7.566 2.781 1.172 1.00 0.00 N ATOM 933 CA LYS A 60 7.781 1.343 1.072 1.00 0.00 C ATOM 934 C LYS A 60 6.679 0.685 0.247 1.00 0.00 C ATOM 935 O LYS A 60 6.955 -0.013 -0.730 1.00 0.00 O ATOM 936 CB LYS A 60 7.832 0.715 2.467 1.00 0.00 C ATOM 937 CG LYS A 60 7.578 -0.782 2.470 1.00 0.00 C ATOM 938 CD LYS A 60 7.400 -1.315 3.882 1.00 0.00 C ATOM 939 CE LYS A 60 7.713 -2.801 3.961 1.00 0.00 C ATOM 940 NZ LYS A 60 9.170 -3.069 3.806 1.00 0.00 N ATOM 0 H LYS A 60 7.556 3.140 2.127 1.00 0.00 H new ATOM 0 HA LYS A 60 8.735 1.177 0.571 1.00 0.00 H new ATOM 0 HB2 LYS A 60 8.809 0.910 2.908 1.00 0.00 H new ATOM 0 HB3 LYS A 60 7.092 1.202 3.103 1.00 0.00 H new ATOM 0 HG2 LYS A 60 6.687 -1.002 1.882 1.00 0.00 H new ATOM 0 HG3 LYS A 60 8.411 -1.294 1.989 1.00 0.00 H new ATOM 0 HD2 LYS A 60 8.052 -0.768 4.563 1.00 0.00 H new ATOM 0 HD3 LYS A 60 6.376 -1.140 4.212 1.00 0.00 H new ATOM 0 HE2 LYS A 60 7.371 -3.194 4.919 1.00 0.00 H new ATOM 0 HE3 LYS A 60 7.161 -3.330 3.184 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 9.390 -4.016 4.176 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 9.426 -3.023 2.799 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 9.712 -2.356 4.334 1.00 0.00 H new ATOM 954 N TYR A 61 5.434 0.912 0.644 1.00 0.00 N ATOM 955 CA TYR A 61 4.290 0.340 -0.058 1.00 0.00 C ATOM 956 C TYR A 61 4.306 0.730 -1.533 1.00 0.00 C ATOM 957 O TYR A 61 4.015 -0.087 -2.406 1.00 0.00 O ATOM 958 CB TYR A 61 2.984 0.803 0.589 1.00 0.00 C ATOM 959 CG TYR A 61 2.549 -0.055 1.756 1.00 0.00 C ATOM 960 CD1 TYR A 61 1.854 -1.240 1.552 1.00 0.00 C ATOM 961 CD2 TYR A 61 2.833 0.322 3.063 1.00 0.00 C ATOM 962 CE1 TYR A 61 1.455 -2.025 2.616 1.00 0.00 C ATOM 963 CE2 TYR A 61 2.440 -0.458 4.133 1.00 0.00 C ATOM 964 CZ TYR A 61 1.750 -1.631 3.904 1.00 0.00 C ATOM 965 OH TYR A 61 1.355 -2.411 4.967 1.00 0.00 O ATOM 0 H TYR A 61 5.189 1.489 1.449 1.00 0.00 H new ATOM 0 HA TYR A 61 4.358 -0.746 0.013 1.00 0.00 H new ATOM 0 HB2 TYR A 61 3.102 1.832 0.929 1.00 0.00 H new ATOM 0 HB3 TYR A 61 2.196 0.804 -0.164 1.00 0.00 H new ATOM 0 HD1 TYR A 61 1.622 -1.553 0.545 1.00 0.00 H new ATOM 0 HD2 TYR A 61 3.370 1.241 3.245 1.00 0.00 H new ATOM 0 HE1 TYR A 61 0.914 -2.943 2.440 1.00 0.00 H new ATOM 0 HE2 TYR A 61 2.671 -0.152 5.143 1.00 0.00 H new ATOM 0 HH TYR A 61 1.642 -1.992 5.805 1.00 0.00 H new ATOM 975 N ALA A 62 4.650 1.986 -1.803 1.00 0.00 N ATOM 976 CA ALA A 62 4.708 2.485 -3.171 1.00 0.00 C ATOM 977 C ALA A 62 5.826 1.806 -3.957 1.00 0.00 C ATOM 978 O ALA A 62 5.664 1.486 -5.133 1.00 0.00 O ATOM 979 CB ALA A 62 4.899 3.994 -3.174 1.00 0.00 C ATOM 0 H ALA A 62 4.893 2.676 -1.092 1.00 0.00 H new ATOM 0 HA ALA A 62 3.762 2.248 -3.658 1.00 0.00 H new ATOM 0 HB1 ALA A 62 4.941 4.353 -4.202 1.00 0.00 H new ATOM 0 HB2 ALA A 62 4.064 4.467 -2.658 1.00 0.00 H new ATOM 0 HB3 ALA A 62 5.830 4.244 -2.664 1.00 0.00 H new ATOM 985 N GLU A 63 6.960 1.591 -3.297 1.00 0.00 N ATOM 986 CA GLU A 63 8.105 0.952 -3.934 1.00 0.00 C ATOM 987 C GLU A 63 7.763 -0.472 -4.366 1.00 0.00 C ATOM 988 O GLU A 63 8.011 -0.862 -5.507 1.00 0.00 O ATOM 989 CB GLU A 63 9.303 0.933 -2.983 1.00 0.00 C ATOM 990 CG GLU A 63 10.573 0.390 -3.614 1.00 0.00 C ATOM 991 CD GLU A 63 11.728 0.318 -2.634 1.00 0.00 C ATOM 992 OE1 GLU A 63 11.761 1.139 -1.694 1.00 0.00 O ATOM 993 OE2 GLU A 63 12.598 -0.560 -2.807 1.00 0.00 O ATOM 0 H GLU A 63 7.110 1.850 -2.322 1.00 0.00 H new ATOM 0 HA GLU A 63 8.364 1.531 -4.821 1.00 0.00 H new ATOM 0 HB2 GLU A 63 9.489 1.946 -2.627 1.00 0.00 H new ATOM 0 HB3 GLU A 63 9.054 0.329 -2.111 1.00 0.00 H new ATOM 0 HG2 GLU A 63 10.378 -0.605 -4.014 1.00 0.00 H new ATOM 0 HG3 GLU A 63 10.855 1.022 -4.456 1.00 0.00 H new ATOM 1000 N MET A 64 7.193 -1.242 -3.446 1.00 0.00 N ATOM 1001 CA MET A 64 6.815 -2.622 -3.730 1.00 0.00 C ATOM 1002 C MET A 64 5.707 -2.677 -4.776 1.00 0.00 C ATOM 1003 O MET A 64 5.600 -3.644 -5.530 1.00 0.00 O ATOM 1004 CB MET A 64 6.360 -3.323 -2.450 1.00 0.00 C ATOM 1005 CG MET A 64 5.040 -2.802 -1.908 1.00 0.00 C ATOM 1006 SD MET A 64 4.228 -3.977 -0.806 1.00 0.00 S ATOM 1007 CE MET A 64 5.469 -4.153 0.473 1.00 0.00 C ATOM 0 H MET A 64 6.982 -0.934 -2.497 1.00 0.00 H new ATOM 0 HA MET A 64 7.690 -3.138 -4.126 1.00 0.00 H new ATOM 0 HB2 MET A 64 6.267 -4.392 -2.644 1.00 0.00 H new ATOM 0 HB3 MET A 64 7.129 -3.203 -1.687 1.00 0.00 H new ATOM 0 HG2 MET A 64 5.215 -1.869 -1.372 1.00 0.00 H new ATOM 0 HG3 MET A 64 4.375 -2.572 -2.741 1.00 0.00 H new ATOM 0 HE1 MET A 64 5.073 -4.766 1.283 1.00 0.00 H new ATOM 0 HE2 MET A 64 6.355 -4.631 0.056 1.00 0.00 H new ATOM 0 HE3 MET A 64 5.735 -3.169 0.859 1.00 0.00 H new ATOM 1017 N ALA A 65 4.884 -1.635 -4.816 1.00 0.00 N ATOM 1018 CA ALA A 65 3.786 -1.564 -5.771 1.00 0.00 C ATOM 1019 C ALA A 65 4.303 -1.353 -7.190 1.00 0.00 C ATOM 1020 O ALA A 65 4.065 -2.175 -8.076 1.00 0.00 O ATOM 1021 CB ALA A 65 2.822 -0.451 -5.387 1.00 0.00 C ATOM 0 H ALA A 65 4.957 -0.827 -4.197 1.00 0.00 H new ATOM 0 HA ALA A 65 3.254 -2.515 -5.745 1.00 0.00 H new ATOM 0 HB1 ALA A 65 2.007 -0.410 -6.110 1.00 0.00 H new ATOM 0 HB2 ALA A 65 2.417 -0.647 -4.394 1.00 0.00 H new ATOM 0 HB3 ALA A 65 3.350 0.502 -5.382 1.00 0.00 H new ATOM 1027 N ARG A 66 5.011 -0.248 -7.398 1.00 0.00 N ATOM 1028 CA ARG A 66 5.560 0.070 -8.711 1.00 0.00 C ATOM 1029 C ARG A 66 6.467 -1.052 -9.209 1.00 0.00 C ATOM 1030 O ARG A 66 6.252 -1.602 -10.288 1.00 0.00 O ATOM 1031 CB ARG A 66 6.344 1.384 -8.654 1.00 0.00 C ATOM 1032 CG ARG A 66 7.462 1.382 -7.623 1.00 0.00 C ATOM 1033 CD ARG A 66 7.949 2.792 -7.329 1.00 0.00 C ATOM 1034 NE ARG A 66 8.978 3.224 -8.271 1.00 0.00 N ATOM 1035 CZ ARG A 66 9.457 4.462 -8.321 1.00 0.00 C ATOM 1036 NH1 ARG A 66 9.002 5.385 -7.485 1.00 0.00 N ATOM 1037 NH2 ARG A 66 10.393 4.778 -9.207 1.00 0.00 N ATOM 0 H ARG A 66 5.218 0.441 -6.675 1.00 0.00 H new ATOM 0 HA ARG A 66 4.729 0.178 -9.407 1.00 0.00 H new ATOM 0 HB2 ARG A 66 6.768 1.587 -9.637 1.00 0.00 H new ATOM 0 HB3 ARG A 66 5.656 2.199 -8.429 1.00 0.00 H new ATOM 0 HG2 ARG A 66 7.109 0.918 -6.702 1.00 0.00 H new ATOM 0 HG3 ARG A 66 8.293 0.777 -7.986 1.00 0.00 H new ATOM 0 HD2 ARG A 66 7.107 3.482 -7.371 1.00 0.00 H new ATOM 0 HD3 ARG A 66 8.346 2.834 -6.315 1.00 0.00 H new ATOM 0 HE ARG A 66 9.350 2.537 -8.927 1.00 0.00 H new ATOM 0 HH11 ARG A 66 8.283 5.145 -6.802 1.00 0.00 H new ATOM 0 HH12 ARG A 66 9.371 6.335 -7.525 1.00 0.00 H new ATOM 0 HH21 ARG A 66 10.746 4.070 -9.851 1.00 0.00 H new ATOM 0 HH22 ARG A 66 10.760 5.729 -9.244 1.00 0.00 H new ATOM 1051 N GLU A 67 7.479 -1.386 -8.414 1.00 0.00 N ATOM 1052 CA GLU A 67 8.417 -2.443 -8.775 1.00 0.00 C ATOM 1053 C GLU A 67 7.677 -3.735 -9.110 1.00 0.00 C ATOM 1054 O GLU A 67 8.003 -4.412 -10.086 1.00 0.00 O ATOM 1055 CB GLU A 67 9.406 -2.689 -7.634 1.00 0.00 C ATOM 1056 CG GLU A 67 8.888 -3.647 -6.575 1.00 0.00 C ATOM 1057 CD GLU A 67 9.934 -3.986 -5.532 1.00 0.00 C ATOM 1058 OE1 GLU A 67 11.136 -3.978 -5.875 1.00 0.00 O ATOM 1059 OE2 GLU A 67 9.555 -4.260 -4.375 1.00 0.00 O ATOM 0 H GLU A 67 7.670 -0.940 -7.517 1.00 0.00 H new ATOM 0 HA GLU A 67 8.967 -2.120 -9.659 1.00 0.00 H new ATOM 0 HB2 GLU A 67 10.333 -3.085 -8.048 1.00 0.00 H new ATOM 0 HB3 GLU A 67 9.648 -1.736 -7.163 1.00 0.00 H new ATOM 0 HG2 GLU A 67 8.021 -3.205 -6.084 1.00 0.00 H new ATOM 0 HG3 GLU A 67 8.549 -4.565 -7.056 1.00 0.00 H new ATOM 1066 N TRP A 68 6.684 -4.070 -8.295 1.00 0.00 N ATOM 1067 CA TRP A 68 5.900 -5.281 -8.505 1.00 0.00 C ATOM 1068 C TRP A 68 5.197 -5.248 -9.857 1.00 0.00 C ATOM 1069 O TRP A 68 5.239 -6.218 -10.613 1.00 0.00 O ATOM 1070 CB TRP A 68 4.871 -5.446 -7.385 1.00 0.00 C ATOM 1071 CG TRP A 68 3.920 -6.583 -7.615 1.00 0.00 C ATOM 1072 CD1 TRP A 68 4.198 -7.916 -7.516 1.00 0.00 C ATOM 1073 CD2 TRP A 68 2.540 -6.484 -7.983 1.00 0.00 C ATOM 1074 NE1 TRP A 68 3.074 -8.652 -7.802 1.00 0.00 N ATOM 1075 CE2 TRP A 68 2.043 -7.797 -8.090 1.00 0.00 C ATOM 1076 CE3 TRP A 68 1.675 -5.414 -8.231 1.00 0.00 C ATOM 1077 CZ2 TRP A 68 0.721 -8.067 -8.436 1.00 0.00 C ATOM 1078 CZ3 TRP A 68 0.364 -5.683 -8.573 1.00 0.00 C ATOM 1079 CH2 TRP A 68 -0.104 -7.001 -8.672 1.00 0.00 C ATOM 0 H TRP A 68 6.403 -3.520 -7.483 1.00 0.00 H new ATOM 0 HA TRP A 68 6.581 -6.132 -8.493 1.00 0.00 H new ATOM 0 HB2 TRP A 68 5.394 -5.604 -6.442 1.00 0.00 H new ATOM 0 HB3 TRP A 68 4.303 -4.521 -7.284 1.00 0.00 H new ATOM 0 HD1 TRP A 68 5.160 -8.331 -7.252 1.00 0.00 H new ATOM 0 HE1 TRP A 68 3.016 -9.670 -7.800 1.00 0.00 H new ATOM 0 HE3 TRP A 68 2.026 -4.395 -8.157 1.00 0.00 H new ATOM 0 HZ2 TRP A 68 0.360 -9.082 -8.515 1.00 0.00 H new ATOM 0 HZ3 TRP A 68 -0.312 -4.864 -8.768 1.00 0.00 H new ATOM 0 HH2 TRP A 68 -1.135 -7.178 -8.940 1.00 0.00 H new ATOM 1090 N ARG A 69 4.552 -4.125 -10.156 1.00 0.00 N ATOM 1091 CA ARG A 69 3.839 -3.967 -11.418 1.00 0.00 C ATOM 1092 C ARG A 69 4.799 -4.065 -12.601 1.00 0.00 C ATOM 1093 O ARG A 69 4.483 -4.678 -13.620 1.00 0.00 O ATOM 1094 CB ARG A 69 3.107 -2.624 -11.451 1.00 0.00 C ATOM 1095 CG ARG A 69 1.694 -2.687 -10.896 1.00 0.00 C ATOM 1096 CD ARG A 69 1.013 -1.329 -10.952 1.00 0.00 C ATOM 1097 NE ARG A 69 0.594 -0.981 -12.307 1.00 0.00 N ATOM 1098 CZ ARG A 69 -0.364 -1.622 -12.968 1.00 0.00 C ATOM 1099 NH1 ARG A 69 -0.998 -2.638 -12.400 1.00 0.00 N ATOM 1100 NH2 ARG A 69 -0.687 -1.246 -14.199 1.00 0.00 N ATOM 0 H ARG A 69 4.509 -3.312 -9.542 1.00 0.00 H new ATOM 0 HA ARG A 69 3.109 -4.772 -11.497 1.00 0.00 H new ATOM 0 HB2 ARG A 69 3.680 -1.893 -10.880 1.00 0.00 H new ATOM 0 HB3 ARG A 69 3.069 -2.266 -12.480 1.00 0.00 H new ATOM 0 HG2 ARG A 69 1.111 -3.412 -11.464 1.00 0.00 H new ATOM 0 HG3 ARG A 69 1.722 -3.039 -9.865 1.00 0.00 H new ATOM 0 HD2 ARG A 69 0.144 -1.332 -10.294 1.00 0.00 H new ATOM 0 HD3 ARG A 69 1.695 -0.566 -10.576 1.00 0.00 H new ATOM 0 HE ARG A 69 1.063 -0.203 -12.772 1.00 0.00 H new ATOM 0 HH11 ARG A 69 -0.751 -2.929 -11.454 1.00 0.00 H new ATOM 0 HH12 ARG A 69 -1.733 -3.129 -12.909 1.00 0.00 H new ATOM 0 HH21 ARG A 69 -0.200 -0.465 -14.638 1.00 0.00 H new ATOM 0 HH22 ARG A 69 -1.422 -1.738 -14.706 1.00 0.00 H new ATOM 1114 N ALA A 70 5.970 -3.455 -12.456 1.00 0.00 N ATOM 1115 CA ALA A 70 6.976 -3.474 -13.511 1.00 0.00 C ATOM 1116 C ALA A 70 7.452 -4.895 -13.790 1.00 0.00 C ATOM 1117 O ALA A 70 7.548 -5.313 -14.943 1.00 0.00 O ATOM 1118 CB ALA A 70 8.153 -2.585 -13.134 1.00 0.00 C ATOM 0 H ALA A 70 6.246 -2.942 -11.619 1.00 0.00 H new ATOM 0 HA ALA A 70 6.519 -3.087 -14.422 1.00 0.00 H new ATOM 0 HB1 ALA A 70 8.897 -2.609 -13.931 1.00 0.00 H new ATOM 0 HB2 ALA A 70 7.805 -1.562 -12.992 1.00 0.00 H new ATOM 0 HB3 ALA A 70 8.601 -2.947 -12.209 1.00 0.00 H new ATOM 1124 N ALA A 71 7.751 -5.634 -12.726 1.00 0.00 N ATOM 1125 CA ALA A 71 8.216 -7.009 -12.856 1.00 0.00 C ATOM 1126 C ALA A 71 7.120 -7.908 -13.422 1.00 0.00 C ATOM 1127 O ALA A 71 7.399 -8.846 -14.168 1.00 0.00 O ATOM 1128 CB ALA A 71 8.691 -7.536 -11.511 1.00 0.00 C ATOM 0 H ALA A 71 7.679 -5.303 -11.764 1.00 0.00 H new ATOM 0 HA ALA A 71 9.054 -7.018 -13.553 1.00 0.00 H new ATOM 0 HB1 ALA A 71 9.035 -8.564 -11.624 1.00 0.00 H new ATOM 0 HB2 ALA A 71 9.511 -6.917 -11.147 1.00 0.00 H new ATOM 0 HB3 ALA A 71 7.868 -7.505 -10.797 1.00 0.00 H new ATOM 1134 N GLN A 72 5.876 -7.614 -13.060 1.00 0.00 N ATOM 1135 CA GLN A 72 4.739 -8.398 -13.530 1.00 0.00 C ATOM 1136 C GLN A 72 4.419 -8.073 -14.985 1.00 0.00 C ATOM 1137 O GLN A 72 3.819 -8.879 -15.694 1.00 0.00 O ATOM 1138 CB GLN A 72 3.513 -8.133 -12.655 1.00 0.00 C ATOM 1139 CG GLN A 72 3.601 -8.769 -11.276 1.00 0.00 C ATOM 1140 CD GLN A 72 3.668 -10.282 -11.335 1.00 0.00 C ATOM 1141 OE1 GLN A 72 2.658 -10.952 -11.553 1.00 0.00 O ATOM 1142 NE2 GLN A 72 4.862 -10.830 -11.142 1.00 0.00 N ATOM 0 H GLN A 72 5.629 -6.840 -12.444 1.00 0.00 H new ATOM 0 HA GLN A 72 5.004 -9.453 -13.462 1.00 0.00 H new ATOM 0 HB2 GLN A 72 3.383 -7.057 -12.542 1.00 0.00 H new ATOM 0 HB3 GLN A 72 2.626 -8.509 -13.164 1.00 0.00 H new ATOM 0 HG2 GLN A 72 4.484 -8.390 -10.761 1.00 0.00 H new ATOM 0 HG3 GLN A 72 2.734 -8.470 -10.686 1.00 0.00 H new ATOM 0 HE21 GLN A 72 5.673 -10.237 -10.964 1.00 0.00 H new ATOM 0 HE22 GLN A 72 4.969 -11.844 -11.171 1.00 0.00 H new