USER MOD reduce.3.24.130724 H: found=0, std=0, add=374, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 375 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 Single : A 20 ASN : amide:sc= -10.5! C(o=-11!,f=-11!) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0145) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ -160:sc= -0.1 (180deg=-0.405) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 SER OG : rot 41:sc= 1.27 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= -1.21 K(o=-1.2,f=-6.1!) USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 GLN : amide:sc= -0.0538 K(o=-0.054,f=-1.2) USER MOD Single : A 55 CYS SG : rot 180:sc= -0.319 USER MOD Single : A 59 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 203 N VAL A 17 2.469 8.562 -0.539 1.00 0.00 N ATOM 204 CA VAL A 17 3.081 8.028 0.672 1.00 0.00 C ATOM 205 C VAL A 17 4.578 7.811 0.482 1.00 0.00 C ATOM 206 O VAL A 17 5.387 8.260 1.292 1.00 0.00 O ATOM 207 CB VAL A 17 2.429 6.697 1.089 1.00 0.00 C ATOM 208 CG1 VAL A 17 0.928 6.870 1.270 1.00 0.00 C ATOM 209 CG2 VAL A 17 2.729 5.613 0.065 1.00 0.00 C ATOM 0 HA VAL A 17 2.921 8.765 1.459 1.00 0.00 H new ATOM 0 HB VAL A 17 2.853 6.389 2.045 1.00 0.00 H new ATOM 0 HG11 VAL A 17 0.485 5.919 1.565 1.00 0.00 H new ATOM 0 HG12 VAL A 17 0.738 7.614 2.044 1.00 0.00 H new ATOM 0 HG13 VAL A 17 0.484 7.202 0.331 1.00 0.00 H new ATOM 0 HG21 VAL A 17 2.260 4.679 0.376 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.335 5.911 -0.906 1.00 0.00 H new ATOM 0 HG23 VAL A 17 3.807 5.471 -0.009 1.00 0.00 H new ATOM 219 N GLU A 18 4.938 7.119 -0.595 1.00 0.00 N ATOM 220 CA GLU A 18 6.338 6.842 -0.891 1.00 0.00 C ATOM 221 C GLU A 18 6.515 6.426 -2.348 1.00 0.00 C ATOM 222 O GLU A 18 5.566 6.031 -3.026 1.00 0.00 O ATOM 223 CB GLU A 18 6.870 5.743 0.032 1.00 0.00 C ATOM 224 CG GLU A 18 7.474 6.271 1.322 1.00 0.00 C ATOM 225 CD GLU A 18 8.426 7.429 1.089 1.00 0.00 C ATOM 226 OE1 GLU A 18 7.954 8.584 1.041 1.00 0.00 O ATOM 227 OE2 GLU A 18 9.642 7.180 0.955 1.00 0.00 O ATOM 0 H GLU A 18 4.280 6.741 -1.276 1.00 0.00 H new ATOM 0 HA GLU A 18 6.906 7.757 -0.721 1.00 0.00 H new ATOM 0 HB2 GLU A 18 6.057 5.059 0.275 1.00 0.00 H new ATOM 0 HB3 GLU A 18 7.624 5.165 -0.502 1.00 0.00 H new ATOM 0 HG2 GLU A 18 6.674 6.592 1.989 1.00 0.00 H new ATOM 0 HG3 GLU A 18 8.006 5.464 1.827 1.00 0.00 H new ATOM 234 N PRO A 19 7.758 6.519 -2.843 1.00 0.00 N ATOM 235 CA PRO A 19 8.089 6.157 -4.225 1.00 0.00 C ATOM 236 C PRO A 19 7.998 4.655 -4.469 1.00 0.00 C ATOM 237 O PRO A 19 8.299 4.175 -5.561 1.00 0.00 O ATOM 238 CB PRO A 19 9.533 6.638 -4.381 1.00 0.00 C ATOM 239 CG PRO A 19 10.085 6.635 -2.997 1.00 0.00 C ATOM 240 CD PRO A 19 8.936 6.983 -2.092 1.00 0.00 C ATOM 0 HA PRO A 19 7.397 6.603 -4.940 1.00 0.00 H new ATOM 0 HB2 PRO A 19 10.102 5.977 -5.035 1.00 0.00 H new ATOM 0 HB3 PRO A 19 9.573 7.634 -4.821 1.00 0.00 H new ATOM 0 HG2 PRO A 19 10.499 5.659 -2.744 1.00 0.00 H new ATOM 0 HG3 PRO A 19 10.893 7.360 -2.898 1.00 0.00 H new ATOM 0 HD2 PRO A 19 9.019 6.484 -1.127 1.00 0.00 H new ATOM 0 HD3 PRO A 19 8.890 8.054 -1.894 1.00 0.00 H new ATOM 248 N ASN A 20 7.580 3.918 -3.445 1.00 0.00 N ATOM 249 CA ASN A 20 7.450 2.469 -3.548 1.00 0.00 C ATOM 250 C ASN A 20 6.105 2.086 -4.159 1.00 0.00 C ATOM 251 O ASN A 20 5.597 0.989 -3.928 1.00 0.00 O ATOM 252 CB ASN A 20 7.600 1.823 -2.170 1.00 0.00 C ATOM 253 CG ASN A 20 9.051 1.592 -1.794 1.00 0.00 C ATOM 254 OD1 ASN A 20 9.932 2.365 -2.171 1.00 0.00 O ATOM 255 ND2 ASN A 20 9.306 0.524 -1.047 1.00 0.00 N ATOM 0 H ASN A 20 7.325 4.300 -2.534 1.00 0.00 H new ATOM 0 HA ASN A 20 8.243 2.103 -4.201 1.00 0.00 H new ATOM 0 HB2 ASN A 20 7.130 2.460 -1.420 1.00 0.00 H new ATOM 0 HB3 ASN A 20 7.069 0.871 -2.158 1.00 0.00 H new ATOM 0 HD21 ASN A 20 10.264 0.317 -0.763 1.00 0.00 H new ATOM 0 HD22 ASN A 20 8.544 -0.089 -0.757 1.00 0.00 H new ATOM 262 N ASP A 21 5.534 2.998 -4.938 1.00 0.00 N ATOM 263 CA ASP A 21 4.249 2.756 -5.583 1.00 0.00 C ATOM 264 C ASP A 21 4.209 1.365 -6.209 1.00 0.00 C ATOM 265 O ASP A 21 3.166 0.711 -6.229 1.00 0.00 O ATOM 266 CB ASP A 21 3.983 3.818 -6.652 1.00 0.00 C ATOM 267 CG ASP A 21 2.870 3.418 -7.601 1.00 0.00 C ATOM 268 OD1 ASP A 21 3.046 2.423 -8.335 1.00 0.00 O ATOM 269 OD2 ASP A 21 1.824 4.100 -7.610 1.00 0.00 O ATOM 0 H ASP A 21 5.941 3.912 -5.138 1.00 0.00 H new ATOM 0 HA ASP A 21 3.471 2.815 -4.822 1.00 0.00 H new ATOM 0 HB2 ASP A 21 3.723 4.759 -6.168 1.00 0.00 H new ATOM 0 HB3 ASP A 21 4.896 3.993 -7.221 1.00 0.00 H new ATOM 274 N THR A 22 5.352 0.919 -6.722 1.00 0.00 N ATOM 275 CA THR A 22 5.447 -0.392 -7.350 1.00 0.00 C ATOM 276 C THR A 22 4.639 -1.431 -6.581 1.00 0.00 C ATOM 277 O THR A 22 4.049 -2.336 -7.172 1.00 0.00 O ATOM 278 CB THR A 22 6.910 -0.865 -7.446 1.00 0.00 C ATOM 279 OG1 THR A 22 7.605 -0.105 -8.442 1.00 0.00 O ATOM 280 CG2 THR A 22 6.979 -2.345 -7.790 1.00 0.00 C ATOM 0 H THR A 22 6.225 1.447 -6.714 1.00 0.00 H new ATOM 0 HA THR A 22 5.039 -0.290 -8.356 1.00 0.00 H new ATOM 0 HB THR A 22 7.383 -0.712 -6.476 1.00 0.00 H new ATOM 0 HG1 THR A 22 8.535 -0.410 -8.496 1.00 0.00 H new ATOM 0 HG21 THR A 22 8.022 -2.656 -7.852 1.00 0.00 H new ATOM 0 HG22 THR A 22 6.474 -2.922 -7.016 1.00 0.00 H new ATOM 0 HG23 THR A 22 6.491 -2.519 -8.749 1.00 0.00 H new ATOM 288 N LEU A 23 4.616 -1.295 -5.259 1.00 0.00 N ATOM 289 CA LEU A 23 3.879 -2.222 -4.408 1.00 0.00 C ATOM 290 C LEU A 23 2.379 -2.126 -4.668 1.00 0.00 C ATOM 291 O LEU A 23 1.682 -3.139 -4.717 1.00 0.00 O ATOM 292 CB LEU A 23 4.172 -1.935 -2.934 1.00 0.00 C ATOM 293 CG LEU A 23 5.517 -2.435 -2.407 1.00 0.00 C ATOM 294 CD1 LEU A 23 6.624 -2.149 -3.411 1.00 0.00 C ATOM 295 CD2 LEU A 23 5.835 -1.796 -1.064 1.00 0.00 C ATOM 0 H LEU A 23 5.099 -0.552 -4.754 1.00 0.00 H new ATOM 0 HA LEU A 23 4.206 -3.234 -4.647 1.00 0.00 H new ATOM 0 HB2 LEU A 23 4.121 -0.858 -2.777 1.00 0.00 H new ATOM 0 HB3 LEU A 23 3.380 -2.382 -2.333 1.00 0.00 H new ATOM 0 HG LEU A 23 5.452 -3.514 -2.267 1.00 0.00 H new ATOM 0 HD11 LEU A 23 7.574 -2.512 -3.018 1.00 0.00 H new ATOM 0 HD12 LEU A 23 6.403 -2.655 -4.351 1.00 0.00 H new ATOM 0 HD13 LEU A 23 6.690 -1.075 -3.584 1.00 0.00 H new ATOM 0 HD21 LEU A 23 6.796 -2.164 -0.704 1.00 0.00 H new ATOM 0 HD22 LEU A 23 5.881 -0.713 -1.178 1.00 0.00 H new ATOM 0 HD23 LEU A 23 5.056 -2.053 -0.346 1.00 0.00 H new ATOM 307 N GLU A 24 1.890 -0.901 -4.837 1.00 0.00 N ATOM 308 CA GLU A 24 0.473 -0.674 -5.094 1.00 0.00 C ATOM 309 C GLU A 24 -0.070 -1.694 -6.090 1.00 0.00 C ATOM 310 O GLU A 24 -1.187 -2.189 -5.943 1.00 0.00 O ATOM 311 CB GLU A 24 0.249 0.744 -5.625 1.00 0.00 C ATOM 312 CG GLU A 24 -1.155 1.270 -5.381 1.00 0.00 C ATOM 313 CD GLU A 24 -1.361 2.664 -5.943 1.00 0.00 C ATOM 314 OE1 GLU A 24 -1.208 2.836 -7.170 1.00 0.00 O ATOM 315 OE2 GLU A 24 -1.675 3.581 -5.156 1.00 0.00 O ATOM 0 H GLU A 24 2.454 -0.052 -4.801 1.00 0.00 H new ATOM 0 HA GLU A 24 -0.064 -0.791 -4.153 1.00 0.00 H new ATOM 0 HB2 GLU A 24 0.967 1.417 -5.155 1.00 0.00 H new ATOM 0 HB3 GLU A 24 0.452 0.758 -6.696 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -1.877 0.590 -5.832 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -1.354 1.281 -4.309 1.00 0.00 H new ATOM 322 N LYS A 25 0.730 -2.004 -7.105 1.00 0.00 N ATOM 323 CA LYS A 25 0.332 -2.965 -8.127 1.00 0.00 C ATOM 324 C LYS A 25 0.286 -4.378 -7.556 1.00 0.00 C ATOM 325 O LYS A 25 -0.786 -4.971 -7.426 1.00 0.00 O ATOM 326 CB LYS A 25 1.302 -2.913 -9.310 1.00 0.00 C ATOM 327 CG LYS A 25 0.946 -3.874 -10.431 1.00 0.00 C ATOM 328 CD LYS A 25 1.471 -3.387 -11.771 1.00 0.00 C ATOM 329 CE LYS A 25 0.826 -4.135 -12.928 1.00 0.00 C ATOM 330 NZ LYS A 25 -0.531 -3.606 -13.241 1.00 0.00 N ATOM 0 H LYS A 25 1.658 -1.603 -7.242 1.00 0.00 H new ATOM 0 HA LYS A 25 -0.667 -2.699 -8.472 1.00 0.00 H new ATOM 0 HB2 LYS A 25 1.324 -1.898 -9.706 1.00 0.00 H new ATOM 0 HB3 LYS A 25 2.307 -3.139 -8.955 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.360 -4.858 -10.213 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -0.137 -3.988 -10.483 1.00 0.00 H new ATOM 0 HD2 LYS A 25 1.276 -2.319 -11.873 1.00 0.00 H new ATOM 0 HD3 LYS A 25 2.552 -3.519 -11.809 1.00 0.00 H new ATOM 0 HE2 LYS A 25 1.460 -4.055 -13.811 1.00 0.00 H new ATOM 0 HE3 LYS A 25 0.755 -5.194 -12.682 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -0.938 -4.141 -14.035 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -1.143 -3.705 -12.406 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -0.461 -2.601 -13.501 1.00 0.00 H new ATOM 344 N VAL A 26 1.454 -4.913 -7.214 1.00 0.00 N ATOM 345 CA VAL A 26 1.546 -6.256 -6.654 1.00 0.00 C ATOM 346 C VAL A 26 0.469 -6.486 -5.601 1.00 0.00 C ATOM 347 O VAL A 26 -0.102 -7.573 -5.508 1.00 0.00 O ATOM 348 CB VAL A 26 2.928 -6.507 -6.024 1.00 0.00 C ATOM 349 CG1 VAL A 26 2.912 -6.154 -4.544 1.00 0.00 C ATOM 350 CG2 VAL A 26 3.352 -7.954 -6.230 1.00 0.00 C ATOM 0 H VAL A 26 2.350 -4.436 -7.315 1.00 0.00 H new ATOM 0 HA VAL A 26 1.399 -6.954 -7.478 1.00 0.00 H new ATOM 0 HB VAL A 26 3.656 -5.864 -6.519 1.00 0.00 H new ATOM 0 HG11 VAL A 26 3.897 -6.338 -4.115 1.00 0.00 H new ATOM 0 HG12 VAL A 26 2.655 -5.102 -4.424 1.00 0.00 H new ATOM 0 HG13 VAL A 26 2.173 -6.769 -4.031 1.00 0.00 H new ATOM 0 HG21 VAL A 26 4.331 -8.114 -5.779 1.00 0.00 H new ATOM 0 HG22 VAL A 26 2.624 -8.617 -5.762 1.00 0.00 H new ATOM 0 HG23 VAL A 26 3.405 -8.169 -7.297 1.00 0.00 H new ATOM 360 N PHE A 27 0.194 -5.456 -4.807 1.00 0.00 N ATOM 361 CA PHE A 27 -0.815 -5.546 -3.758 1.00 0.00 C ATOM 362 C PHE A 27 -2.122 -6.110 -4.308 1.00 0.00 C ATOM 363 O PHE A 27 -2.726 -7.001 -3.711 1.00 0.00 O ATOM 364 CB PHE A 27 -1.061 -4.169 -3.139 1.00 0.00 C ATOM 365 CG PHE A 27 -2.339 -4.084 -2.355 1.00 0.00 C ATOM 366 CD1 PHE A 27 -3.532 -3.763 -2.982 1.00 0.00 C ATOM 367 CD2 PHE A 27 -2.349 -4.327 -0.991 1.00 0.00 C ATOM 368 CE1 PHE A 27 -4.710 -3.684 -2.263 1.00 0.00 C ATOM 369 CE2 PHE A 27 -3.523 -4.250 -0.266 1.00 0.00 C ATOM 370 CZ PHE A 27 -4.706 -3.928 -0.904 1.00 0.00 C ATOM 0 H PHE A 27 0.656 -4.549 -4.870 1.00 0.00 H new ATOM 0 HA PHE A 27 -0.444 -6.222 -2.988 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -0.226 -3.919 -2.485 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -1.080 -3.421 -3.932 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -3.542 -3.572 -4.045 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -1.427 -4.580 -0.488 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -5.633 -3.432 -2.764 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -3.516 -4.441 0.797 1.00 0.00 H new ATOM 0 HZ PHE A 27 -5.625 -3.867 -0.341 1.00 0.00 H new ATOM 380 N VAL A 28 -2.552 -5.584 -5.450 1.00 0.00 N ATOM 381 CA VAL A 28 -3.787 -6.034 -6.082 1.00 0.00 C ATOM 382 C VAL A 28 -3.496 -6.868 -7.324 1.00 0.00 C ATOM 383 O VAL A 28 -4.408 -7.236 -8.065 1.00 0.00 O ATOM 384 CB VAL A 28 -4.683 -4.844 -6.474 1.00 0.00 C ATOM 385 CG1 VAL A 28 -3.916 -3.864 -7.348 1.00 0.00 C ATOM 386 CG2 VAL A 28 -5.938 -5.333 -7.181 1.00 0.00 C ATOM 0 H VAL A 28 -2.064 -4.846 -5.957 1.00 0.00 H new ATOM 0 HA VAL A 28 -4.312 -6.648 -5.350 1.00 0.00 H new ATOM 0 HB VAL A 28 -4.985 -4.324 -5.565 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -4.565 -3.030 -7.615 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -3.050 -3.490 -6.802 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -3.582 -4.369 -8.255 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -6.560 -4.479 -7.451 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -5.659 -5.878 -8.083 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -6.496 -5.993 -6.517 1.00 0.00 H new ATOM 396 N SER A 29 -2.220 -7.165 -7.546 1.00 0.00 N ATOM 397 CA SER A 29 -1.807 -7.954 -8.701 1.00 0.00 C ATOM 398 C SER A 29 -1.526 -9.398 -8.299 1.00 0.00 C ATOM 399 O SER A 29 -2.005 -10.337 -8.936 1.00 0.00 O ATOM 400 CB SER A 29 -0.563 -7.340 -9.346 1.00 0.00 C ATOM 401 OG SER A 29 -0.540 -7.584 -10.742 1.00 0.00 O ATOM 0 H SER A 29 -1.453 -6.871 -6.941 1.00 0.00 H new ATOM 0 HA SER A 29 -2.622 -7.949 -9.425 1.00 0.00 H new ATOM 0 HB2 SER A 29 -0.546 -6.266 -9.161 1.00 0.00 H new ATOM 0 HB3 SER A 29 0.333 -7.757 -8.886 1.00 0.00 H new ATOM 0 HG SER A 29 0.264 -7.180 -11.131 1.00 0.00 H new ATOM 407 N VAL A 30 -0.744 -9.569 -7.238 1.00 0.00 N ATOM 408 CA VAL A 30 -0.398 -10.899 -6.749 1.00 0.00 C ATOM 409 C VAL A 30 -1.114 -11.206 -5.438 1.00 0.00 C ATOM 410 O VAL A 30 -1.655 -12.297 -5.254 1.00 0.00 O ATOM 411 CB VAL A 30 1.121 -11.041 -6.538 1.00 0.00 C ATOM 412 CG1 VAL A 30 1.879 -10.538 -7.756 1.00 0.00 C ATOM 413 CG2 VAL A 30 1.556 -10.298 -5.284 1.00 0.00 C ATOM 0 H VAL A 30 -0.338 -8.803 -6.700 1.00 0.00 H new ATOM 0 HA VAL A 30 -0.720 -11.610 -7.510 1.00 0.00 H new ATOM 0 HB VAL A 30 1.355 -12.097 -6.406 1.00 0.00 H new ATOM 0 HG11 VAL A 30 2.951 -10.646 -7.588 1.00 0.00 H new ATOM 0 HG12 VAL A 30 1.588 -11.119 -8.631 1.00 0.00 H new ATOM 0 HG13 VAL A 30 1.643 -9.487 -7.923 1.00 0.00 H new ATOM 0 HG21 VAL A 30 2.632 -10.409 -5.150 1.00 0.00 H new ATOM 0 HG22 VAL A 30 1.310 -9.241 -5.384 1.00 0.00 H new ATOM 0 HG23 VAL A 30 1.038 -10.711 -4.418 1.00 0.00 H new ATOM 423 N THR A 31 -1.113 -10.237 -4.529 1.00 0.00 N ATOM 424 CA THR A 31 -1.761 -10.403 -3.234 1.00 0.00 C ATOM 425 C THR A 31 -1.743 -9.102 -2.439 1.00 0.00 C ATOM 426 O THR A 31 -0.792 -8.325 -2.522 1.00 0.00 O ATOM 427 CB THR A 31 -1.083 -11.509 -2.404 1.00 0.00 C ATOM 428 OG1 THR A 31 -1.815 -11.732 -1.194 1.00 0.00 O ATOM 429 CG2 THR A 31 0.353 -11.132 -2.072 1.00 0.00 C ATOM 0 H THR A 31 -0.670 -9.328 -4.666 1.00 0.00 H new ATOM 0 HA THR A 31 -2.794 -10.690 -3.432 1.00 0.00 H new ATOM 0 HB THR A 31 -1.074 -12.424 -2.996 1.00 0.00 H new ATOM 0 HG1 THR A 31 -1.378 -12.438 -0.673 1.00 0.00 H new ATOM 0 HG21 THR A 31 0.812 -11.928 -1.485 1.00 0.00 H new ATOM 0 HG22 THR A 31 0.915 -10.992 -2.995 1.00 0.00 H new ATOM 0 HG23 THR A 31 0.362 -10.206 -1.497 1.00 0.00 H new ATOM 437 N LYS A 32 -2.800 -8.871 -1.667 1.00 0.00 N ATOM 438 CA LYS A 32 -2.905 -7.665 -0.854 1.00 0.00 C ATOM 439 C LYS A 32 -1.888 -7.685 0.282 1.00 0.00 C ATOM 440 O LYS A 32 -1.420 -6.637 0.728 1.00 0.00 O ATOM 441 CB LYS A 32 -4.319 -7.531 -0.285 1.00 0.00 C ATOM 442 CG LYS A 32 -5.413 -7.775 -1.311 1.00 0.00 C ATOM 443 CD LYS A 32 -5.824 -6.487 -2.005 1.00 0.00 C ATOM 444 CE LYS A 32 -6.988 -6.714 -2.957 1.00 0.00 C ATOM 445 NZ LYS A 32 -8.273 -6.899 -2.227 1.00 0.00 N ATOM 0 H LYS A 32 -3.596 -9.504 -1.587 1.00 0.00 H new ATOM 0 HA LYS A 32 -2.694 -6.807 -1.492 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -4.439 -8.237 0.537 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -4.440 -6.532 0.133 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -5.064 -8.494 -2.053 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -6.280 -8.218 -0.821 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -6.103 -5.743 -1.259 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -4.975 -6.083 -2.556 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -7.074 -5.864 -3.635 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -6.789 -7.592 -3.571 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -9.050 -7.000 -2.911 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -8.217 -7.754 -1.637 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -8.451 -6.072 -1.622 1.00 0.00 H new ATOM 459 N TYR A 33 -1.549 -8.883 0.746 1.00 0.00 N ATOM 460 CA TYR A 33 -0.588 -9.038 1.831 1.00 0.00 C ATOM 461 C TYR A 33 0.449 -10.105 1.492 1.00 0.00 C ATOM 462 O TYR A 33 0.296 -11.282 1.820 1.00 0.00 O ATOM 463 CB TYR A 33 -1.308 -9.405 3.130 1.00 0.00 C ATOM 464 CG TYR A 33 -1.714 -8.206 3.957 1.00 0.00 C ATOM 465 CD1 TYR A 33 -2.505 -7.200 3.417 1.00 0.00 C ATOM 466 CD2 TYR A 33 -1.306 -8.080 5.279 1.00 0.00 C ATOM 467 CE1 TYR A 33 -2.878 -6.103 4.169 1.00 0.00 C ATOM 468 CE2 TYR A 33 -1.675 -6.987 6.039 1.00 0.00 C ATOM 469 CZ TYR A 33 -2.460 -6.001 5.480 1.00 0.00 C ATOM 470 OH TYR A 33 -2.830 -4.910 6.233 1.00 0.00 O ATOM 0 H TYR A 33 -1.926 -9.761 0.387 1.00 0.00 H new ATOM 0 HA TYR A 33 -0.073 -8.087 1.965 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -2.197 -9.988 2.890 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -0.658 -10.045 3.727 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -2.834 -7.277 2.391 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -0.690 -8.850 5.720 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -3.493 -5.330 3.733 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -1.350 -6.905 7.066 1.00 0.00 H new ATOM 0 HH TYR A 33 -2.454 -4.992 7.134 1.00 0.00 H new ATOM 480 N PRO A 34 1.531 -9.685 0.820 1.00 0.00 N ATOM 481 CA PRO A 34 2.616 -10.587 0.423 1.00 0.00 C ATOM 482 C PRO A 34 3.427 -11.079 1.616 1.00 0.00 C ATOM 483 O PRO A 34 3.554 -10.381 2.622 1.00 0.00 O ATOM 484 CB PRO A 34 3.483 -9.718 -0.492 1.00 0.00 C ATOM 485 CG PRO A 34 3.213 -8.320 -0.052 1.00 0.00 C ATOM 486 CD PRO A 34 1.779 -8.296 0.397 1.00 0.00 C ATOM 0 HA PRO A 34 2.240 -11.491 -0.056 1.00 0.00 H new ATOM 0 HB2 PRO A 34 4.539 -9.968 -0.391 1.00 0.00 H new ATOM 0 HB3 PRO A 34 3.220 -9.861 -1.540 1.00 0.00 H new ATOM 0 HG2 PRO A 34 3.881 -8.031 0.760 1.00 0.00 H new ATOM 0 HG3 PRO A 34 3.378 -7.616 -0.867 1.00 0.00 H new ATOM 0 HD2 PRO A 34 1.626 -7.593 1.216 1.00 0.00 H new ATOM 0 HD3 PRO A 34 1.110 -7.996 -0.410 1.00 0.00 H new ATOM 494 N ASP A 35 3.974 -12.284 1.497 1.00 0.00 N ATOM 495 CA ASP A 35 4.775 -12.869 2.566 1.00 0.00 C ATOM 496 C ASP A 35 6.243 -12.481 2.419 1.00 0.00 C ATOM 497 O ASP A 35 6.681 -12.067 1.346 1.00 0.00 O ATOM 498 CB ASP A 35 4.634 -14.392 2.564 1.00 0.00 C ATOM 499 CG ASP A 35 4.807 -14.991 3.945 1.00 0.00 C ATOM 500 OD1 ASP A 35 4.222 -14.449 4.906 1.00 0.00 O ATOM 501 OD2 ASP A 35 5.528 -16.004 4.066 1.00 0.00 O ATOM 0 H ASP A 35 3.877 -12.875 0.671 1.00 0.00 H new ATOM 0 HA ASP A 35 4.408 -12.480 3.516 1.00 0.00 H new ATOM 0 HB2 ASP A 35 3.653 -14.663 2.174 1.00 0.00 H new ATOM 0 HB3 ASP A 35 5.375 -14.822 1.889 1.00 0.00 H new ATOM 506 N GLU A 36 6.998 -12.618 3.505 1.00 0.00 N ATOM 507 CA GLU A 36 8.416 -12.281 3.497 1.00 0.00 C ATOM 508 C GLU A 36 9.073 -12.723 2.192 1.00 0.00 C ATOM 509 O GLU A 36 9.971 -12.056 1.678 1.00 0.00 O ATOM 510 CB GLU A 36 9.126 -12.934 4.684 1.00 0.00 C ATOM 511 CG GLU A 36 10.641 -12.840 4.615 1.00 0.00 C ATOM 512 CD GLU A 36 11.330 -13.823 5.541 1.00 0.00 C ATOM 513 OE1 GLU A 36 10.911 -13.926 6.713 1.00 0.00 O ATOM 514 OE2 GLU A 36 12.287 -14.490 5.094 1.00 0.00 O ATOM 0 H GLU A 36 6.651 -12.960 4.401 1.00 0.00 H new ATOM 0 HA GLU A 36 8.505 -11.198 3.581 1.00 0.00 H new ATOM 0 HB2 GLU A 36 8.783 -12.463 5.605 1.00 0.00 H new ATOM 0 HB3 GLU A 36 8.838 -13.984 4.736 1.00 0.00 H new ATOM 0 HG2 GLU A 36 10.966 -13.023 3.591 1.00 0.00 H new ATOM 0 HG3 GLU A 36 10.950 -11.827 4.872 1.00 0.00 H new ATOM 521 N LYS A 37 8.619 -13.853 1.662 1.00 0.00 N ATOM 522 CA LYS A 37 9.160 -14.387 0.417 1.00 0.00 C ATOM 523 C LYS A 37 9.331 -13.281 -0.620 1.00 0.00 C ATOM 524 O LYS A 37 10.426 -13.070 -1.142 1.00 0.00 O ATOM 525 CB LYS A 37 8.242 -15.480 -0.135 1.00 0.00 C ATOM 526 CG LYS A 37 8.523 -16.857 0.441 1.00 0.00 C ATOM 527 CD LYS A 37 8.013 -16.979 1.868 1.00 0.00 C ATOM 528 CE LYS A 37 7.769 -18.431 2.250 1.00 0.00 C ATOM 529 NZ LYS A 37 6.637 -19.023 1.485 1.00 0.00 N ATOM 0 H LYS A 37 7.877 -14.418 2.075 1.00 0.00 H new ATOM 0 HA LYS A 37 10.139 -14.817 0.630 1.00 0.00 H new ATOM 0 HB2 LYS A 37 7.206 -15.212 0.073 1.00 0.00 H new ATOM 0 HB3 LYS A 37 8.349 -15.520 -1.219 1.00 0.00 H new ATOM 0 HG2 LYS A 37 8.050 -17.616 -0.182 1.00 0.00 H new ATOM 0 HG3 LYS A 37 9.596 -17.050 0.419 1.00 0.00 H new ATOM 0 HD2 LYS A 37 8.737 -16.538 2.553 1.00 0.00 H new ATOM 0 HD3 LYS A 37 7.088 -16.413 1.974 1.00 0.00 H new ATOM 0 HE2 LYS A 37 8.673 -19.011 2.068 1.00 0.00 H new ATOM 0 HE3 LYS A 37 7.559 -18.495 3.318 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 6.282 -19.863 1.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 5.873 -18.323 1.398 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 6.965 -19.298 0.537 1.00 0.00 H new ATOM 543 N ARG A 38 8.242 -12.577 -0.913 1.00 0.00 N ATOM 544 CA ARG A 38 8.272 -11.493 -1.887 1.00 0.00 C ATOM 545 C ARG A 38 9.125 -10.332 -1.382 1.00 0.00 C ATOM 546 O ARG A 38 9.926 -9.767 -2.127 1.00 0.00 O ATOM 547 CB ARG A 38 6.853 -11.006 -2.184 1.00 0.00 C ATOM 548 CG ARG A 38 6.673 -10.479 -3.598 1.00 0.00 C ATOM 549 CD ARG A 38 5.203 -10.378 -3.972 1.00 0.00 C ATOM 550 NE ARG A 38 4.986 -10.593 -5.401 1.00 0.00 N ATOM 551 CZ ARG A 38 5.247 -11.738 -6.020 1.00 0.00 C ATOM 552 NH1 ARG A 38 5.731 -12.768 -5.340 1.00 0.00 N ATOM 553 NH2 ARG A 38 5.022 -11.856 -7.323 1.00 0.00 N ATOM 0 H ARG A 38 7.328 -12.738 -0.490 1.00 0.00 H new ATOM 0 HA ARG A 38 8.717 -11.876 -2.806 1.00 0.00 H new ATOM 0 HB2 ARG A 38 6.155 -11.827 -2.020 1.00 0.00 H new ATOM 0 HB3 ARG A 38 6.593 -10.219 -1.476 1.00 0.00 H new ATOM 0 HG2 ARG A 38 7.140 -9.498 -3.684 1.00 0.00 H new ATOM 0 HG3 ARG A 38 7.184 -11.137 -4.301 1.00 0.00 H new ATOM 0 HD2 ARG A 38 4.633 -11.113 -3.404 1.00 0.00 H new ATOM 0 HD3 ARG A 38 4.824 -9.395 -3.692 1.00 0.00 H new ATOM 0 HE ARG A 38 4.613 -9.821 -5.953 1.00 0.00 H new ATOM 0 HH11 ARG A 38 5.904 -12.682 -4.338 1.00 0.00 H new ATOM 0 HH12 ARG A 38 5.931 -13.646 -5.818 1.00 0.00 H new ATOM 0 HH21 ARG A 38 4.648 -11.066 -7.850 1.00 0.00 H new ATOM 0 HH22 ARG A 38 5.223 -12.736 -7.798 1.00 0.00 H new ATOM 567 N LEU A 39 8.946 -9.982 -0.113 1.00 0.00 N ATOM 568 CA LEU A 39 9.698 -8.888 0.492 1.00 0.00 C ATOM 569 C LEU A 39 11.168 -8.951 0.090 1.00 0.00 C ATOM 570 O LEU A 39 11.752 -7.951 -0.327 1.00 0.00 O ATOM 571 CB LEU A 39 9.571 -8.937 2.015 1.00 0.00 C ATOM 572 CG LEU A 39 8.326 -8.276 2.607 1.00 0.00 C ATOM 573 CD1 LEU A 39 8.319 -6.785 2.306 1.00 0.00 C ATOM 574 CD2 LEU A 39 7.065 -8.936 2.069 1.00 0.00 C ATOM 0 H LEU A 39 8.287 -10.440 0.517 1.00 0.00 H new ATOM 0 HA LEU A 39 9.281 -7.948 0.129 1.00 0.00 H new ATOM 0 HB2 LEU A 39 9.587 -9.981 2.327 1.00 0.00 H new ATOM 0 HB3 LEU A 39 10.451 -8.462 2.448 1.00 0.00 H new ATOM 0 HG LEU A 39 8.348 -8.408 3.689 1.00 0.00 H new ATOM 0 HD11 LEU A 39 7.426 -6.331 2.735 1.00 0.00 H new ATOM 0 HD12 LEU A 39 9.205 -6.322 2.740 1.00 0.00 H new ATOM 0 HD13 LEU A 39 8.321 -6.632 1.227 1.00 0.00 H new ATOM 0 HD21 LEU A 39 6.189 -8.453 2.501 1.00 0.00 H new ATOM 0 HD22 LEU A 39 7.037 -8.836 0.984 1.00 0.00 H new ATOM 0 HD23 LEU A 39 7.065 -9.993 2.336 1.00 0.00 H new ATOM 586 N LYS A 40 11.761 -10.133 0.218 1.00 0.00 N ATOM 587 CA LYS A 40 13.162 -10.329 -0.135 1.00 0.00 C ATOM 588 C LYS A 40 13.507 -9.591 -1.425 1.00 0.00 C ATOM 589 O LYS A 40 14.568 -8.978 -1.536 1.00 0.00 O ATOM 590 CB LYS A 40 13.467 -11.820 -0.291 1.00 0.00 C ATOM 591 CG LYS A 40 13.497 -12.576 1.027 1.00 0.00 C ATOM 592 CD LYS A 40 13.644 -14.072 0.808 1.00 0.00 C ATOM 593 CE LYS A 40 14.018 -14.790 2.096 1.00 0.00 C ATOM 594 NZ LYS A 40 13.725 -16.248 2.025 1.00 0.00 N ATOM 0 H LYS A 40 11.293 -10.970 0.564 1.00 0.00 H new ATOM 0 HA LYS A 40 13.773 -9.922 0.670 1.00 0.00 H new ATOM 0 HB2 LYS A 40 12.717 -12.270 -0.941 1.00 0.00 H new ATOM 0 HB3 LYS A 40 14.430 -11.935 -0.788 1.00 0.00 H new ATOM 0 HG2 LYS A 40 14.325 -12.214 1.637 1.00 0.00 H new ATOM 0 HG3 LYS A 40 12.581 -12.377 1.583 1.00 0.00 H new ATOM 0 HD2 LYS A 40 12.709 -14.478 0.422 1.00 0.00 H new ATOM 0 HD3 LYS A 40 14.407 -14.257 0.052 1.00 0.00 H new ATOM 0 HE2 LYS A 40 15.079 -14.643 2.299 1.00 0.00 H new ATOM 0 HE3 LYS A 40 13.470 -14.350 2.929 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 13.994 -16.700 2.922 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 12.709 -16.390 1.857 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 14.267 -16.674 1.246 1.00 0.00 H new ATOM 608 N GLY A 41 12.603 -9.655 -2.398 1.00 0.00 N ATOM 609 CA GLY A 41 12.829 -8.988 -3.666 1.00 0.00 C ATOM 610 C GLY A 41 12.684 -7.482 -3.564 1.00 0.00 C ATOM 611 O GLY A 41 13.657 -6.745 -3.729 1.00 0.00 O ATOM 0 H GLY A 41 11.718 -10.157 -2.330 1.00 0.00 H new ATOM 0 HA2 GLY A 41 13.829 -9.230 -4.027 1.00 0.00 H new ATOM 0 HA3 GLY A 41 12.123 -9.369 -4.404 1.00 0.00 H new ATOM 615 N LEU A 42 11.467 -7.024 -3.292 1.00 0.00 N ATOM 616 CA LEU A 42 11.197 -5.596 -3.170 1.00 0.00 C ATOM 617 C LEU A 42 12.265 -4.910 -2.324 1.00 0.00 C ATOM 618 O LEU A 42 12.611 -3.753 -2.562 1.00 0.00 O ATOM 619 CB LEU A 42 9.817 -5.369 -2.550 1.00 0.00 C ATOM 620 CG LEU A 42 8.621 -5.576 -3.481 1.00 0.00 C ATOM 621 CD1 LEU A 42 7.330 -5.655 -2.681 1.00 0.00 C ATOM 622 CD2 LEU A 42 8.546 -4.458 -4.510 1.00 0.00 C ATOM 0 H LEU A 42 10.652 -7.621 -3.152 1.00 0.00 H new ATOM 0 HA LEU A 42 11.216 -5.161 -4.169 1.00 0.00 H new ATOM 0 HB2 LEU A 42 9.709 -6.040 -1.698 1.00 0.00 H new ATOM 0 HB3 LEU A 42 9.778 -4.351 -2.162 1.00 0.00 H new ATOM 0 HG LEU A 42 8.755 -6.520 -4.010 1.00 0.00 H new ATOM 0 HD11 LEU A 42 6.490 -5.802 -3.360 1.00 0.00 H new ATOM 0 HD12 LEU A 42 7.384 -6.491 -1.984 1.00 0.00 H new ATOM 0 HD13 LEU A 42 7.189 -4.728 -2.125 1.00 0.00 H new ATOM 0 HD21 LEU A 42 7.689 -4.622 -5.164 1.00 0.00 H new ATOM 0 HD22 LEU A 42 8.436 -3.501 -4.000 1.00 0.00 H new ATOM 0 HD23 LEU A 42 9.459 -4.449 -5.105 1.00 0.00 H new ATOM 634 N SER A 43 12.786 -5.633 -1.338 1.00 0.00 N ATOM 635 CA SER A 43 13.814 -5.094 -0.456 1.00 0.00 C ATOM 636 C SER A 43 15.015 -4.601 -1.258 1.00 0.00 C ATOM 637 O SER A 43 15.596 -3.560 -0.952 1.00 0.00 O ATOM 638 CB SER A 43 14.261 -6.156 0.551 1.00 0.00 C ATOM 639 OG SER A 43 15.509 -5.818 1.130 1.00 0.00 O ATOM 0 H SER A 43 12.513 -6.594 -1.130 1.00 0.00 H new ATOM 0 HA SER A 43 13.387 -4.248 0.083 1.00 0.00 H new ATOM 0 HB2 SER A 43 13.509 -6.258 1.334 1.00 0.00 H new ATOM 0 HB3 SER A 43 14.337 -7.123 0.054 1.00 0.00 H new ATOM 0 HG SER A 43 15.530 -4.858 1.326 1.00 0.00 H new ATOM 645 N LYS A 44 15.381 -5.358 -2.287 1.00 0.00 N ATOM 646 CA LYS A 44 16.511 -5.000 -3.136 1.00 0.00 C ATOM 647 C LYS A 44 16.091 -3.998 -4.207 1.00 0.00 C ATOM 648 O LYS A 44 16.760 -2.987 -4.420 1.00 0.00 O ATOM 649 CB LYS A 44 17.097 -6.251 -3.795 1.00 0.00 C ATOM 650 CG LYS A 44 18.102 -6.984 -2.923 1.00 0.00 C ATOM 651 CD LYS A 44 17.415 -7.951 -1.973 1.00 0.00 C ATOM 652 CE LYS A 44 18.239 -8.176 -0.715 1.00 0.00 C ATOM 653 NZ LYS A 44 19.484 -8.943 -0.997 1.00 0.00 N ATOM 0 H LYS A 44 14.911 -6.223 -2.553 1.00 0.00 H new ATOM 0 HA LYS A 44 17.272 -4.537 -2.508 1.00 0.00 H new ATOM 0 HB2 LYS A 44 16.285 -6.932 -4.049 1.00 0.00 H new ATOM 0 HB3 LYS A 44 17.579 -5.967 -4.730 1.00 0.00 H new ATOM 0 HG2 LYS A 44 18.803 -7.529 -3.554 1.00 0.00 H new ATOM 0 HG3 LYS A 44 18.684 -6.261 -2.351 1.00 0.00 H new ATOM 0 HD2 LYS A 44 16.434 -7.561 -1.702 1.00 0.00 H new ATOM 0 HD3 LYS A 44 17.251 -8.903 -2.477 1.00 0.00 H new ATOM 0 HE2 LYS A 44 18.498 -7.214 -0.273 1.00 0.00 H new ATOM 0 HE3 LYS A 44 17.640 -8.713 0.020 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 20.018 -9.075 -0.114 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 19.237 -9.872 -1.395 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 20.068 -8.418 -1.679 1.00 0.00 H new ATOM 667 N GLN A 45 14.980 -4.285 -4.876 1.00 0.00 N ATOM 668 CA GLN A 45 14.471 -3.408 -5.924 1.00 0.00 C ATOM 669 C GLN A 45 14.430 -1.959 -5.449 1.00 0.00 C ATOM 670 O GLN A 45 14.995 -1.069 -6.086 1.00 0.00 O ATOM 671 CB GLN A 45 13.074 -3.854 -6.359 1.00 0.00 C ATOM 672 CG GLN A 45 12.519 -3.060 -7.530 1.00 0.00 C ATOM 673 CD GLN A 45 11.054 -3.351 -7.790 1.00 0.00 C ATOM 674 OE1 GLN A 45 10.184 -2.531 -7.493 1.00 0.00 O ATOM 675 NE2 GLN A 45 10.772 -4.523 -8.347 1.00 0.00 N ATOM 0 H GLN A 45 14.415 -5.118 -4.711 1.00 0.00 H new ATOM 0 HA GLN A 45 15.147 -3.473 -6.777 1.00 0.00 H new ATOM 0 HB2 GLN A 45 13.106 -4.909 -6.629 1.00 0.00 H new ATOM 0 HB3 GLN A 45 12.393 -3.762 -5.513 1.00 0.00 H new ATOM 0 HG2 GLN A 45 12.645 -1.995 -7.334 1.00 0.00 H new ATOM 0 HG3 GLN A 45 13.096 -3.290 -8.426 1.00 0.00 H new ATOM 0 HE21 GLN A 45 11.524 -5.173 -8.577 1.00 0.00 H new ATOM 0 HE22 GLN A 45 9.803 -4.774 -8.545 1.00 0.00 H new ATOM 684 N LEU A 46 13.758 -1.729 -4.326 1.00 0.00 N ATOM 685 CA LEU A 46 13.642 -0.388 -3.765 1.00 0.00 C ATOM 686 C LEU A 46 14.628 -0.190 -2.618 1.00 0.00 C ATOM 687 O LEU A 46 14.427 0.662 -1.753 1.00 0.00 O ATOM 688 CB LEU A 46 12.215 -0.140 -3.273 1.00 0.00 C ATOM 689 CG LEU A 46 11.110 -0.283 -4.321 1.00 0.00 C ATOM 690 CD1 LEU A 46 9.812 -0.736 -3.670 1.00 0.00 C ATOM 691 CD2 LEU A 46 10.906 1.030 -5.063 1.00 0.00 C ATOM 0 H LEU A 46 13.285 -2.454 -3.786 1.00 0.00 H new ATOM 0 HA LEU A 46 13.878 0.329 -4.552 1.00 0.00 H new ATOM 0 HB2 LEU A 46 12.007 -0.833 -2.458 1.00 0.00 H new ATOM 0 HB3 LEU A 46 12.165 0.866 -2.856 1.00 0.00 H new ATOM 0 HG LEU A 46 11.415 -1.042 -5.042 1.00 0.00 H new ATOM 0 HD11 LEU A 46 9.038 -0.832 -4.431 1.00 0.00 H new ATOM 0 HD12 LEU A 46 9.965 -1.700 -3.185 1.00 0.00 H new ATOM 0 HD13 LEU A 46 9.502 -0.001 -2.927 1.00 0.00 H new ATOM 0 HD21 LEU A 46 10.116 0.910 -5.805 1.00 0.00 H new ATOM 0 HD22 LEU A 46 10.623 1.808 -4.354 1.00 0.00 H new ATOM 0 HD23 LEU A 46 11.833 1.314 -5.562 1.00 0.00 H new ATOM 703 N ASP A 47 15.695 -0.982 -2.620 1.00 0.00 N ATOM 704 CA ASP A 47 16.715 -0.892 -1.581 1.00 0.00 C ATOM 705 C ASP A 47 16.083 -0.612 -0.221 1.00 0.00 C ATOM 706 O ASP A 47 16.561 0.235 0.533 1.00 0.00 O ATOM 707 CB ASP A 47 17.726 0.203 -1.923 1.00 0.00 C ATOM 708 CG ASP A 47 18.760 0.398 -0.831 1.00 0.00 C ATOM 709 OD1 ASP A 47 19.670 -0.449 -0.716 1.00 0.00 O ATOM 710 OD2 ASP A 47 18.658 1.399 -0.091 1.00 0.00 O ATOM 0 H ASP A 47 15.876 -1.693 -3.329 1.00 0.00 H new ATOM 0 HA ASP A 47 17.232 -1.850 -1.530 1.00 0.00 H new ATOM 0 HB2 ASP A 47 18.230 -0.050 -2.856 1.00 0.00 H new ATOM 0 HB3 ASP A 47 17.198 1.142 -2.091 1.00 0.00 H new ATOM 715 N TRP A 48 15.006 -1.327 0.083 1.00 0.00 N ATOM 716 CA TRP A 48 14.308 -1.153 1.352 1.00 0.00 C ATOM 717 C TRP A 48 14.509 -2.366 2.254 1.00 0.00 C ATOM 718 O TRP A 48 15.247 -3.290 1.912 1.00 0.00 O ATOM 719 CB TRP A 48 12.815 -0.925 1.109 1.00 0.00 C ATOM 720 CG TRP A 48 12.454 0.521 0.951 1.00 0.00 C ATOM 721 CD1 TRP A 48 13.283 1.537 0.570 1.00 0.00 C ATOM 722 CD2 TRP A 48 11.169 1.113 1.174 1.00 0.00 C ATOM 723 NE1 TRP A 48 12.592 2.724 0.541 1.00 0.00 N ATOM 724 CE2 TRP A 48 11.292 2.490 0.907 1.00 0.00 C ATOM 725 CE3 TRP A 48 9.926 0.612 1.570 1.00 0.00 C ATOM 726 CZ2 TRP A 48 10.220 3.370 1.025 1.00 0.00 C ATOM 727 CZ3 TRP A 48 8.862 1.487 1.687 1.00 0.00 C ATOM 728 CH2 TRP A 48 9.014 2.853 1.415 1.00 0.00 C ATOM 0 H TRP A 48 14.597 -2.032 -0.531 1.00 0.00 H new ATOM 0 HA TRP A 48 14.726 -0.279 1.851 1.00 0.00 H new ATOM 0 HB2 TRP A 48 12.513 -1.468 0.213 1.00 0.00 H new ATOM 0 HB3 TRP A 48 12.250 -1.344 1.942 1.00 0.00 H new ATOM 0 HD1 TRP A 48 14.329 1.424 0.327 1.00 0.00 H new ATOM 0 HE1 TRP A 48 12.983 3.632 0.288 1.00 0.00 H new ATOM 0 HE3 TRP A 48 9.799 -0.440 1.781 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 10.336 4.423 0.816 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 7.897 1.111 1.993 1.00 0.00 H new ATOM 0 HH2 TRP A 48 8.163 3.511 1.515 1.00 0.00 H new ATOM 739 N SER A 49 13.847 -2.357 3.406 1.00 0.00 N ATOM 740 CA SER A 49 13.956 -3.456 4.359 1.00 0.00 C ATOM 741 C SER A 49 12.637 -4.215 4.467 1.00 0.00 C ATOM 742 O SER A 49 11.561 -3.637 4.311 1.00 0.00 O ATOM 743 CB SER A 49 14.367 -2.927 5.735 1.00 0.00 C ATOM 744 OG SER A 49 15.612 -2.254 5.671 1.00 0.00 O ATOM 0 H SER A 49 13.229 -1.601 3.703 1.00 0.00 H new ATOM 0 HA SER A 49 14.722 -4.143 3.998 1.00 0.00 H new ATOM 0 HB2 SER A 49 13.602 -2.248 6.110 1.00 0.00 H new ATOM 0 HB3 SER A 49 14.433 -3.754 6.441 1.00 0.00 H new ATOM 0 HG SER A 49 15.852 -1.924 6.562 1.00 0.00 H new ATOM 750 N VAL A 50 12.729 -5.513 4.735 1.00 0.00 N ATOM 751 CA VAL A 50 11.543 -6.353 4.865 1.00 0.00 C ATOM 752 C VAL A 50 10.537 -5.737 5.831 1.00 0.00 C ATOM 753 O VAL A 50 9.336 -5.989 5.736 1.00 0.00 O ATOM 754 CB VAL A 50 11.908 -7.767 5.353 1.00 0.00 C ATOM 755 CG1 VAL A 50 12.589 -7.704 6.712 1.00 0.00 C ATOM 756 CG2 VAL A 50 10.669 -8.647 5.410 1.00 0.00 C ATOM 0 H VAL A 50 13.612 -6.007 4.866 1.00 0.00 H new ATOM 0 HA VAL A 50 11.094 -6.424 3.874 1.00 0.00 H new ATOM 0 HB VAL A 50 12.607 -8.208 4.643 1.00 0.00 H new ATOM 0 HG11 VAL A 50 12.839 -8.713 7.041 1.00 0.00 H new ATOM 0 HG12 VAL A 50 13.500 -7.111 6.635 1.00 0.00 H new ATOM 0 HG13 VAL A 50 11.916 -7.243 7.435 1.00 0.00 H new ATOM 0 HG21 VAL A 50 10.946 -9.643 5.757 1.00 0.00 H new ATOM 0 HG22 VAL A 50 9.945 -8.211 6.098 1.00 0.00 H new ATOM 0 HG23 VAL A 50 10.228 -8.719 4.416 1.00 0.00 H new ATOM 766 N ARG A 51 11.036 -4.928 6.760 1.00 0.00 N ATOM 767 CA ARG A 51 10.181 -4.276 7.744 1.00 0.00 C ATOM 768 C ARG A 51 9.675 -2.935 7.222 1.00 0.00 C ATOM 769 O ARG A 51 8.536 -2.545 7.479 1.00 0.00 O ATOM 770 CB ARG A 51 10.941 -4.071 9.056 1.00 0.00 C ATOM 771 CG ARG A 51 12.368 -3.587 8.863 1.00 0.00 C ATOM 772 CD ARG A 51 12.915 -2.945 10.128 1.00 0.00 C ATOM 773 NE ARG A 51 13.573 -3.919 10.995 1.00 0.00 N ATOM 774 CZ ARG A 51 12.926 -4.679 11.872 1.00 0.00 C ATOM 775 NH1 ARG A 51 11.609 -4.578 11.997 1.00 0.00 N ATOM 776 NH2 ARG A 51 13.595 -5.542 12.626 1.00 0.00 N ATOM 0 H ARG A 51 12.028 -4.709 6.852 1.00 0.00 H new ATOM 0 HA ARG A 51 9.322 -4.922 7.927 1.00 0.00 H new ATOM 0 HB2 ARG A 51 10.401 -3.350 9.670 1.00 0.00 H new ATOM 0 HB3 ARG A 51 10.956 -5.011 9.608 1.00 0.00 H new ATOM 0 HG2 ARG A 51 13.002 -4.426 8.576 1.00 0.00 H new ATOM 0 HG3 ARG A 51 12.402 -2.868 8.045 1.00 0.00 H new ATOM 0 HD2 ARG A 51 13.624 -2.161 9.860 1.00 0.00 H new ATOM 0 HD3 ARG A 51 12.101 -2.466 10.673 1.00 0.00 H new ATOM 0 HE ARG A 51 14.585 -4.021 10.923 1.00 0.00 H new ATOM 0 HH11 ARG A 51 11.091 -3.916 11.419 1.00 0.00 H new ATOM 0 HH12 ARG A 51 11.114 -5.162 12.671 1.00 0.00 H new ATOM 0 HH21 ARG A 51 14.608 -5.623 12.533 1.00 0.00 H new ATOM 0 HH22 ARG A 51 13.097 -6.125 13.299 1.00 0.00 H new ATOM 790 N LYS A 52 10.530 -2.232 6.486 1.00 0.00 N ATOM 791 CA LYS A 52 10.171 -0.934 5.926 1.00 0.00 C ATOM 792 C LYS A 52 9.090 -1.082 4.860 1.00 0.00 C ATOM 793 O LYS A 52 8.163 -0.275 4.788 1.00 0.00 O ATOM 794 CB LYS A 52 11.405 -0.256 5.326 1.00 0.00 C ATOM 795 CG LYS A 52 11.235 1.238 5.114 1.00 0.00 C ATOM 796 CD LYS A 52 12.534 1.890 4.672 1.00 0.00 C ATOM 797 CE LYS A 52 12.403 3.403 4.602 1.00 0.00 C ATOM 798 NZ LYS A 52 13.696 4.057 4.257 1.00 0.00 N ATOM 0 H LYS A 52 11.477 -2.540 6.263 1.00 0.00 H new ATOM 0 HA LYS A 52 9.779 -0.314 6.732 1.00 0.00 H new ATOM 0 HB2 LYS A 52 12.258 -0.427 5.983 1.00 0.00 H new ATOM 0 HB3 LYS A 52 11.639 -0.726 4.371 1.00 0.00 H new ATOM 0 HG2 LYS A 52 10.465 1.414 4.363 1.00 0.00 H new ATOM 0 HG3 LYS A 52 10.891 1.701 6.039 1.00 0.00 H new ATOM 0 HD2 LYS A 52 13.330 1.625 5.367 1.00 0.00 H new ATOM 0 HD3 LYS A 52 12.822 1.503 3.695 1.00 0.00 H new ATOM 0 HE2 LYS A 52 11.652 3.668 3.858 1.00 0.00 H new ATOM 0 HE3 LYS A 52 12.049 3.782 5.561 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 13.564 5.088 4.219 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 14.406 3.825 4.980 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 14.021 3.715 3.330 1.00 0.00 H new ATOM 812 N ILE A 53 9.215 -2.117 4.037 1.00 0.00 N ATOM 813 CA ILE A 53 8.247 -2.371 2.977 1.00 0.00 C ATOM 814 C ILE A 53 6.863 -2.652 3.553 1.00 0.00 C ATOM 815 O ILE A 53 5.865 -2.096 3.095 1.00 0.00 O ATOM 816 CB ILE A 53 8.675 -3.558 2.096 1.00 0.00 C ATOM 817 CG1 ILE A 53 10.082 -3.329 1.541 1.00 0.00 C ATOM 818 CG2 ILE A 53 7.680 -3.763 0.963 1.00 0.00 C ATOM 819 CD1 ILE A 53 10.690 -4.560 0.906 1.00 0.00 C ATOM 0 H ILE A 53 9.977 -2.793 4.084 1.00 0.00 H new ATOM 0 HA ILE A 53 8.207 -1.471 2.364 1.00 0.00 H new ATOM 0 HB ILE A 53 8.689 -4.459 2.709 1.00 0.00 H new ATOM 0 HG12 ILE A 53 10.046 -2.529 0.802 1.00 0.00 H new ATOM 0 HG13 ILE A 53 10.731 -2.988 2.348 1.00 0.00 H new ATOM 0 HG21 ILE A 53 7.997 -4.606 0.349 1.00 0.00 H new ATOM 0 HG22 ILE A 53 6.693 -3.967 1.378 1.00 0.00 H new ATOM 0 HG23 ILE A 53 7.637 -2.863 0.349 1.00 0.00 H new ATOM 0 HD11 ILE A 53 11.687 -4.323 0.535 1.00 0.00 H new ATOM 0 HD12 ILE A 53 10.758 -5.356 1.648 1.00 0.00 H new ATOM 0 HD13 ILE A 53 10.063 -4.889 0.077 1.00 0.00 H new ATOM 831 N GLN A 54 6.812 -3.517 4.560 1.00 0.00 N ATOM 832 CA GLN A 54 5.550 -3.871 5.199 1.00 0.00 C ATOM 833 C GLN A 54 4.786 -2.622 5.624 1.00 0.00 C ATOM 834 O GLN A 54 3.596 -2.483 5.338 1.00 0.00 O ATOM 835 CB GLN A 54 5.803 -4.767 6.414 1.00 0.00 C ATOM 836 CG GLN A 54 6.113 -6.210 6.051 1.00 0.00 C ATOM 837 CD GLN A 54 5.771 -7.178 7.167 1.00 0.00 C ATOM 838 OE1 GLN A 54 5.426 -6.769 8.276 1.00 0.00 O ATOM 839 NE2 GLN A 54 5.866 -8.471 6.879 1.00 0.00 N ATOM 0 H GLN A 54 7.629 -3.986 4.951 1.00 0.00 H new ATOM 0 HA GLN A 54 4.945 -4.416 4.474 1.00 0.00 H new ATOM 0 HB2 GLN A 54 6.634 -4.359 6.989 1.00 0.00 H new ATOM 0 HB3 GLN A 54 4.926 -4.744 7.061 1.00 0.00 H new ATOM 0 HG2 GLN A 54 5.556 -6.483 5.155 1.00 0.00 H new ATOM 0 HG3 GLN A 54 7.172 -6.300 5.808 1.00 0.00 H new ATOM 0 HE21 GLN A 54 6.156 -8.766 5.947 1.00 0.00 H new ATOM 0 HE22 GLN A 54 5.649 -9.169 7.590 1.00 0.00 H new ATOM 848 N CYS A 55 5.476 -1.716 6.308 1.00 0.00 N ATOM 849 CA CYS A 55 4.861 -0.478 6.774 1.00 0.00 C ATOM 850 C CYS A 55 4.162 0.246 5.628 1.00 0.00 C ATOM 851 O CYS A 55 3.264 1.059 5.851 1.00 0.00 O ATOM 852 CB CYS A 55 5.916 0.434 7.402 1.00 0.00 C ATOM 853 SG CYS A 55 5.266 1.551 8.668 1.00 0.00 S ATOM 0 H CYS A 55 6.461 -1.815 6.552 1.00 0.00 H new ATOM 0 HA CYS A 55 4.116 -0.732 7.528 1.00 0.00 H new ATOM 0 HB2 CYS A 55 6.698 -0.183 7.844 1.00 0.00 H new ATOM 0 HB3 CYS A 55 6.384 1.026 6.615 1.00 0.00 H new ATOM 0 HG CYS A 55 6.233 2.280 9.141 1.00 0.00 H new ATOM 859 N TRP A 56 4.580 -0.053 4.404 1.00 0.00 N ATOM 860 CA TRP A 56 3.994 0.571 3.223 1.00 0.00 C ATOM 861 C TRP A 56 2.671 -0.092 2.856 1.00 0.00 C ATOM 862 O TRP A 56 1.692 0.586 2.543 1.00 0.00 O ATOM 863 CB TRP A 56 4.964 0.488 2.043 1.00 0.00 C ATOM 864 CG TRP A 56 4.506 1.258 0.842 1.00 0.00 C ATOM 865 CD1 TRP A 56 4.920 2.502 0.459 1.00 0.00 C ATOM 866 CD2 TRP A 56 3.544 0.837 -0.131 1.00 0.00 C ATOM 867 NE1 TRP A 56 4.274 2.879 -0.694 1.00 0.00 N ATOM 868 CE2 TRP A 56 3.425 1.874 -1.076 1.00 0.00 C ATOM 869 CE3 TRP A 56 2.773 -0.317 -0.297 1.00 0.00 C ATOM 870 CZ2 TRP A 56 2.566 1.791 -2.169 1.00 0.00 C ATOM 871 CZ3 TRP A 56 1.921 -0.398 -1.382 1.00 0.00 C ATOM 872 CH2 TRP A 56 1.824 0.650 -2.307 1.00 0.00 C ATOM 0 H TRP A 56 5.322 -0.723 4.203 1.00 0.00 H new ATOM 0 HA TRP A 56 3.802 1.619 3.454 1.00 0.00 H new ATOM 0 HB2 TRP A 56 5.938 0.863 2.356 1.00 0.00 H new ATOM 0 HB3 TRP A 56 5.099 -0.557 1.766 1.00 0.00 H new ATOM 0 HD1 TRP A 56 5.648 3.101 0.985 1.00 0.00 H new ATOM 0 HE1 TRP A 56 4.405 3.763 -1.185 1.00 0.00 H new ATOM 0 HE3 TRP A 56 2.842 -1.131 0.410 1.00 0.00 H new ATOM 0 HZ2 TRP A 56 2.488 2.598 -2.882 1.00 0.00 H new ATOM 0 HZ3 TRP A 56 1.319 -1.284 -1.519 1.00 0.00 H new ATOM 0 HH2 TRP A 56 1.150 0.555 -3.146 1.00 0.00 H new ATOM 883 N PHE A 57 2.647 -1.420 2.898 1.00 0.00 N ATOM 884 CA PHE A 57 1.443 -2.174 2.569 1.00 0.00 C ATOM 885 C PHE A 57 0.349 -1.930 3.604 1.00 0.00 C ATOM 886 O PHE A 57 -0.809 -1.701 3.257 1.00 0.00 O ATOM 887 CB PHE A 57 1.759 -3.669 2.487 1.00 0.00 C ATOM 888 CG PHE A 57 2.323 -4.090 1.160 1.00 0.00 C ATOM 889 CD1 PHE A 57 1.485 -4.477 0.127 1.00 0.00 C ATOM 890 CD2 PHE A 57 3.692 -4.098 0.946 1.00 0.00 C ATOM 891 CE1 PHE A 57 2.002 -4.866 -1.094 1.00 0.00 C ATOM 892 CE2 PHE A 57 4.215 -4.486 -0.274 1.00 0.00 C ATOM 893 CZ PHE A 57 3.368 -4.869 -1.296 1.00 0.00 C ATOM 0 H PHE A 57 3.448 -1.996 3.157 1.00 0.00 H new ATOM 0 HA PHE A 57 1.083 -1.832 1.599 1.00 0.00 H new ATOM 0 HB2 PHE A 57 2.469 -3.926 3.273 1.00 0.00 H new ATOM 0 HB3 PHE A 57 0.849 -4.236 2.682 1.00 0.00 H new ATOM 0 HD1 PHE A 57 0.416 -4.475 0.278 1.00 0.00 H new ATOM 0 HD2 PHE A 57 4.358 -3.798 1.741 1.00 0.00 H new ATOM 0 HE1 PHE A 57 1.338 -5.168 -1.890 1.00 0.00 H new ATOM 0 HE2 PHE A 57 5.284 -4.490 -0.428 1.00 0.00 H new ATOM 0 HZ PHE A 57 3.773 -5.170 -2.251 1.00 0.00 H new ATOM 903 N ARG A 58 0.726 -1.981 4.878 1.00 0.00 N ATOM 904 CA ARG A 58 -0.222 -1.767 5.964 1.00 0.00 C ATOM 905 C ARG A 58 -0.956 -0.440 5.793 1.00 0.00 C ATOM 906 O ARG A 58 -2.180 -0.376 5.909 1.00 0.00 O ATOM 907 CB ARG A 58 0.500 -1.792 7.312 1.00 0.00 C ATOM 908 CG ARG A 58 1.455 -0.626 7.514 1.00 0.00 C ATOM 909 CD ARG A 58 2.124 -0.684 8.878 1.00 0.00 C ATOM 910 NE ARG A 58 1.175 -0.450 9.963 1.00 0.00 N ATOM 911 CZ ARG A 58 1.527 -0.365 11.241 1.00 0.00 C ATOM 912 NH1 ARG A 58 2.800 -0.494 11.592 1.00 0.00 N ATOM 913 NH2 ARG A 58 0.606 -0.151 12.172 1.00 0.00 N ATOM 0 H ARG A 58 1.681 -2.169 5.183 1.00 0.00 H new ATOM 0 HA ARG A 58 -0.955 -2.574 5.936 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -0.241 -1.786 8.111 1.00 0.00 H new ATOM 0 HB3 ARG A 58 1.056 -2.725 7.399 1.00 0.00 H new ATOM 0 HG2 ARG A 58 2.216 -0.638 6.734 1.00 0.00 H new ATOM 0 HG3 ARG A 58 0.911 0.313 7.414 1.00 0.00 H new ATOM 0 HD2 ARG A 58 2.593 -1.659 9.011 1.00 0.00 H new ATOM 0 HD3 ARG A 58 2.918 0.061 8.924 1.00 0.00 H new ATOM 0 HE ARG A 58 0.188 -0.346 9.727 1.00 0.00 H new ATOM 0 HH11 ARG A 58 3.511 -0.659 10.880 1.00 0.00 H new ATOM 0 HH12 ARG A 58 3.067 -0.428 12.574 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -0.374 -0.052 11.907 1.00 0.00 H new ATOM 0 HH22 ARG A 58 0.878 -0.086 13.153 1.00 0.00 H new ATOM 927 N HIS A 59 -0.199 0.617 5.515 1.00 0.00 N ATOM 928 CA HIS A 59 -0.778 1.943 5.327 1.00 0.00 C ATOM 929 C HIS A 59 -1.737 1.954 4.141 1.00 0.00 C ATOM 930 O HIS A 59 -2.847 2.478 4.234 1.00 0.00 O ATOM 931 CB HIS A 59 0.327 2.979 5.115 1.00 0.00 C ATOM 932 CG HIS A 59 -0.033 4.347 5.605 1.00 0.00 C ATOM 933 ND1 HIS A 59 -0.849 5.208 4.903 1.00 0.00 N ATOM 934 CD2 HIS A 59 0.316 5.002 6.738 1.00 0.00 C ATOM 935 CE1 HIS A 59 -0.985 6.334 5.581 1.00 0.00 C ATOM 936 NE2 HIS A 59 -0.288 6.234 6.698 1.00 0.00 N ATOM 0 H HIS A 59 0.815 0.581 5.415 1.00 0.00 H new ATOM 0 HA HIS A 59 -1.338 2.199 6.226 1.00 0.00 H new ATOM 0 HB2 HIS A 59 1.230 2.645 5.626 1.00 0.00 H new ATOM 0 HB3 HIS A 59 0.564 3.033 4.052 1.00 0.00 H new ATOM 0 HD2 HIS A 59 0.951 4.625 7.526 1.00 0.00 H new ATOM 0 HE1 HIS A 59 -1.567 7.190 5.274 1.00 0.00 H new ATOM 0 HE2 HIS A 59 -0.211 6.955 7.415 1.00 0.00 H new