USER MOD reduce.3.24.130724 H: found=0, std=0, add=479, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 480 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 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 GLN :FLIP amide:sc= -0.396 F(o=-1,f=-0.4) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot 72:sc= 1.18 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 HIS : no HD1:sc= -0.193 X(o=-0.19,f=0.031) USER MOD Single : A 43 CYS SG : rot 180:sc= 0 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 ASN : amide:sc= -0.466 K(o=-0.47,f=-2.1) USER MOD Single : A 51 ASN :FLIP amide:sc= -0.196 F(o=-0.81,f=-0.2) USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 THR OG1 : rot -120:sc= -0.521 USER MOD Single : A 63 GLN : amide:sc=-0.000815 K(o=-0.00082,f=-0.99) USER MOD Single : A 69 SER OG : rot 180:sc= 0 USER MOD Single : A 70 TYR OH : rot 180:sc= 0 USER MOD Single : A 72 GLN : amide:sc= -0.276 X(o=-0.28,f=-0.006) USER MOD Single : A 74 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 218 N TYR A 17 1.125 -7.216 4.318 1.00 0.00 N ATOM 219 CA TYR A 17 1.000 -6.117 3.367 1.00 0.00 C ATOM 220 C TYR A 17 -0.398 -6.079 2.759 1.00 0.00 C ATOM 221 O TYR A 17 -0.968 -7.116 2.421 1.00 0.00 O ATOM 222 CB TYR A 17 2.047 -6.251 2.260 1.00 0.00 C ATOM 223 CG TYR A 17 3.471 -6.146 2.758 1.00 0.00 C ATOM 224 CD1 TYR A 17 4.074 -4.907 2.941 1.00 0.00 C ATOM 225 CD2 TYR A 17 4.214 -7.284 3.045 1.00 0.00 C ATOM 226 CE1 TYR A 17 5.376 -4.806 3.394 1.00 0.00 C ATOM 227 CE2 TYR A 17 5.515 -7.193 3.500 1.00 0.00 C ATOM 228 CZ TYR A 17 6.092 -5.952 3.672 1.00 0.00 C ATOM 229 OH TYR A 17 7.388 -5.857 4.125 1.00 0.00 O ATOM 0 HA TYR A 17 1.168 -5.184 3.905 1.00 0.00 H new ATOM 0 HB2 TYR A 17 1.915 -7.211 1.761 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.874 -5.477 1.512 1.00 0.00 H new ATOM 0 HD1 TYR A 17 3.516 -4.008 2.726 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.766 -8.258 2.910 1.00 0.00 H new ATOM 0 HE1 TYR A 17 5.830 -3.836 3.530 1.00 0.00 H new ATOM 0 HE2 TYR A 17 6.077 -8.088 3.720 1.00 0.00 H new ATOM 0 HH TYR A 17 7.749 -6.756 4.274 1.00 0.00 H new ATOM 239 N GLY A 18 -0.944 -4.875 2.622 1.00 0.00 N ATOM 240 CA GLY A 18 -2.271 -4.722 2.054 1.00 0.00 C ATOM 241 C GLY A 18 -2.236 -4.488 0.557 1.00 0.00 C ATOM 242 O GLY A 18 -1.206 -4.104 0.006 1.00 0.00 O ATOM 0 H GLY A 18 -0.491 -4.002 2.894 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -2.859 -5.615 2.266 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -2.776 -3.886 2.538 1.00 0.00 H new ATOM 246 N GLU A 19 -3.368 -4.719 -0.103 1.00 0.00 N ATOM 247 CA GLU A 19 -3.461 -4.533 -1.547 1.00 0.00 C ATOM 248 C GLU A 19 -4.341 -3.333 -1.884 1.00 0.00 C ATOM 249 O GLU A 19 -5.382 -3.119 -1.261 1.00 0.00 O ATOM 250 CB GLU A 19 -4.019 -5.793 -2.211 1.00 0.00 C ATOM 251 CG GLU A 19 -3.757 -5.859 -3.706 1.00 0.00 C ATOM 252 CD GLU A 19 -4.065 -7.224 -4.292 1.00 0.00 C ATOM 253 OE1 GLU A 19 -5.046 -7.854 -3.844 1.00 0.00 O ATOM 254 OE2 GLU A 19 -3.325 -7.661 -5.197 1.00 0.00 O ATOM 0 H GLU A 19 -4.232 -5.035 0.339 1.00 0.00 H new ATOM 0 HA GLU A 19 -2.458 -4.345 -1.930 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -3.580 -6.670 -1.735 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -5.094 -5.840 -2.036 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -4.362 -5.106 -4.211 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -2.713 -5.612 -3.900 1.00 0.00 H new ATOM 261 N ALA A 20 -3.917 -2.554 -2.873 1.00 0.00 N ATOM 262 CA ALA A 20 -4.667 -1.377 -3.295 1.00 0.00 C ATOM 263 C ALA A 20 -4.354 -1.016 -4.742 1.00 0.00 C ATOM 264 O ALA A 20 -3.284 -1.344 -5.257 1.00 0.00 O ATOM 265 CB ALA A 20 -4.363 -0.201 -2.378 1.00 0.00 C ATOM 0 H ALA A 20 -3.057 -2.717 -3.398 1.00 0.00 H new ATOM 0 HA ALA A 20 -5.730 -1.611 -3.228 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -4.930 0.671 -2.705 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -4.644 -0.454 -1.356 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -3.297 0.024 -2.416 1.00 0.00 H new ATOM 271 N VAL A 21 -5.293 -0.340 -5.396 1.00 0.00 N ATOM 272 CA VAL A 21 -5.116 0.066 -6.785 1.00 0.00 C ATOM 273 C VAL A 21 -5.502 1.528 -6.983 1.00 0.00 C ATOM 274 O VAL A 21 -6.541 1.977 -6.502 1.00 0.00 O ATOM 275 CB VAL A 21 -5.955 -0.808 -7.736 1.00 0.00 C ATOM 276 CG1 VAL A 21 -5.956 -0.222 -9.140 1.00 0.00 C ATOM 277 CG2 VAL A 21 -5.431 -2.237 -7.746 1.00 0.00 C ATOM 0 H VAL A 21 -6.185 -0.062 -4.986 1.00 0.00 H new ATOM 0 HA VAL A 21 -4.060 -0.064 -7.021 1.00 0.00 H new ATOM 0 HB VAL A 21 -6.983 -0.824 -7.375 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.554 -0.853 -9.797 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -6.381 0.781 -9.115 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -4.934 -0.174 -9.515 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -6.035 -2.841 -8.423 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -4.394 -2.242 -8.082 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -5.488 -2.653 -6.740 1.00 0.00 H new ATOM 287 N ALA A 22 -4.657 2.265 -7.697 1.00 0.00 N ATOM 288 CA ALA A 22 -4.911 3.676 -7.962 1.00 0.00 C ATOM 289 C ALA A 22 -6.171 3.859 -8.800 1.00 0.00 C ATOM 290 O ALA A 22 -6.281 3.314 -9.898 1.00 0.00 O ATOM 291 CB ALA A 22 -3.714 4.305 -8.660 1.00 0.00 C ATOM 0 H ALA A 22 -3.791 1.909 -8.102 1.00 0.00 H new ATOM 0 HA ALA A 22 -5.066 4.178 -7.007 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -3.917 5.359 -8.852 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -2.833 4.215 -8.024 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -3.533 3.792 -9.605 1.00 0.00 H new ATOM 297 N GLN A 23 -7.118 4.630 -8.275 1.00 0.00 N ATOM 298 CA GLN A 23 -8.372 4.883 -8.976 1.00 0.00 C ATOM 299 C GLN A 23 -8.369 6.268 -9.614 1.00 0.00 C ATOM 300 O GLN A 23 -8.903 6.462 -10.705 1.00 0.00 O ATOM 301 CB GLN A 23 -9.553 4.754 -8.014 1.00 0.00 C ATOM 302 CG GLN A 23 -9.863 3.318 -7.620 1.00 0.00 C ATOM 303 CD GLN A 23 -10.197 2.444 -8.813 1.00 0.00 C ATOM 304 OE1 GLN A 23 -9.171 1.885 -9.444 1.00 0.00 O flip ATOM 305 NE2 GLN A 23 -11.365 2.274 -9.165 1.00 0.00 N flip ATOM 0 H GLN A 23 -7.041 5.090 -7.368 1.00 0.00 H new ATOM 0 HA GLN A 23 -8.474 4.139 -9.766 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -9.342 5.332 -7.114 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -10.437 5.194 -8.476 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -9.006 2.897 -7.094 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -10.701 3.309 -6.922 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -12.123 2.723 -8.651 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -11.574 1.684 -9.970 1.00 0.00 H new ATOM 314 N TYR A 24 -7.764 7.229 -8.924 1.00 0.00 N ATOM 315 CA TYR A 24 -7.694 8.599 -9.422 1.00 0.00 C ATOM 316 C TYR A 24 -6.269 9.137 -9.334 1.00 0.00 C ATOM 317 O TYR A 24 -5.606 9.009 -8.305 1.00 0.00 O ATOM 318 CB TYR A 24 -8.642 9.500 -8.629 1.00 0.00 C ATOM 319 CG TYR A 24 -10.061 8.981 -8.569 1.00 0.00 C ATOM 320 CD1 TYR A 24 -10.417 7.976 -7.678 1.00 0.00 C ATOM 321 CD2 TYR A 24 -11.046 9.497 -9.402 1.00 0.00 C ATOM 322 CE1 TYR A 24 -11.712 7.499 -7.619 1.00 0.00 C ATOM 323 CE2 TYR A 24 -12.344 9.027 -9.349 1.00 0.00 C ATOM 324 CZ TYR A 24 -12.672 8.027 -8.457 1.00 0.00 C ATOM 325 OH TYR A 24 -13.963 7.556 -8.400 1.00 0.00 O ATOM 0 H TYR A 24 -7.315 7.085 -8.019 1.00 0.00 H new ATOM 0 HA TYR A 24 -7.998 8.596 -10.469 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -8.261 9.610 -7.614 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -8.646 10.493 -9.078 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -9.668 7.561 -7.020 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -10.793 10.279 -10.103 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -11.971 6.717 -6.921 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -13.098 9.440 -10.002 1.00 0.00 H new ATOM 0 HH TYR A 24 -14.515 8.033 -9.054 1.00 0.00 H new ATOM 335 N THR A 25 -5.805 9.744 -10.422 1.00 0.00 N ATOM 336 CA THR A 25 -4.460 10.304 -10.471 1.00 0.00 C ATOM 337 C THR A 25 -4.258 11.344 -9.375 1.00 0.00 C ATOM 338 O THR A 25 -5.129 12.178 -9.128 1.00 0.00 O ATOM 339 CB THR A 25 -4.170 10.952 -11.837 1.00 0.00 C ATOM 340 OG1 THR A 25 -4.523 10.049 -12.892 1.00 0.00 O ATOM 341 CG2 THR A 25 -2.700 11.328 -11.956 1.00 0.00 C ATOM 0 H THR A 25 -6.341 9.860 -11.282 1.00 0.00 H new ATOM 0 HA THR A 25 -3.768 9.477 -10.316 1.00 0.00 H new ATOM 0 HB THR A 25 -4.769 11.859 -11.919 1.00 0.00 H new ATOM 0 HG1 THR A 25 -4.337 10.469 -13.758 1.00 0.00 H new ATOM 0 HG21 THR A 25 -2.519 11.784 -12.929 1.00 0.00 H new ATOM 0 HG22 THR A 25 -2.441 12.037 -11.169 1.00 0.00 H new ATOM 0 HG23 THR A 25 -2.086 10.433 -11.855 1.00 0.00 H new ATOM 349 N PHE A 26 -3.102 11.290 -8.720 1.00 0.00 N ATOM 350 CA PHE A 26 -2.786 12.229 -7.650 1.00 0.00 C ATOM 351 C PHE A 26 -1.509 13.002 -7.965 1.00 0.00 C ATOM 352 O PHE A 26 -0.728 12.609 -8.832 1.00 0.00 O ATOM 353 CB PHE A 26 -2.631 11.486 -6.321 1.00 0.00 C ATOM 354 CG PHE A 26 -2.380 12.395 -5.152 1.00 0.00 C ATOM 355 CD1 PHE A 26 -3.434 13.017 -4.502 1.00 0.00 C ATOM 356 CD2 PHE A 26 -1.090 12.628 -4.702 1.00 0.00 C ATOM 357 CE1 PHE A 26 -3.207 13.855 -3.427 1.00 0.00 C ATOM 358 CE2 PHE A 26 -0.857 13.464 -3.627 1.00 0.00 C ATOM 359 CZ PHE A 26 -1.916 14.077 -2.988 1.00 0.00 C ATOM 0 H PHE A 26 -2.370 10.606 -8.912 1.00 0.00 H new ATOM 0 HA PHE A 26 -3.609 12.939 -7.568 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -3.533 10.904 -6.132 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -1.807 10.778 -6.404 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -4.445 12.845 -4.840 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -0.257 12.151 -5.197 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -4.037 14.336 -2.931 1.00 0.00 H new ATOM 0 HE2 PHE A 26 0.153 13.638 -3.287 1.00 0.00 H new ATOM 0 HZ PHE A 26 -1.736 14.729 -2.146 1.00 0.00 H new ATOM 369 N LYS A 27 -1.301 14.105 -7.255 1.00 0.00 N ATOM 370 CA LYS A 27 -0.120 14.936 -7.455 1.00 0.00 C ATOM 371 C LYS A 27 0.471 15.374 -6.119 1.00 0.00 C ATOM 372 O LYS A 27 -0.111 16.197 -5.414 1.00 0.00 O ATOM 373 CB LYS A 27 -0.471 16.163 -8.298 1.00 0.00 C ATOM 374 CG LYS A 27 0.674 17.150 -8.444 1.00 0.00 C ATOM 375 CD LYS A 27 0.523 17.999 -9.695 1.00 0.00 C ATOM 376 CE LYS A 27 -0.342 19.223 -9.436 1.00 0.00 C ATOM 377 NZ LYS A 27 0.457 20.370 -8.924 1.00 0.00 N ATOM 0 H LYS A 27 -1.937 14.445 -6.534 1.00 0.00 H new ATOM 0 HA LYS A 27 0.626 14.342 -7.983 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -0.785 15.835 -9.289 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -1.323 16.672 -7.846 1.00 0.00 H new ATOM 0 HG2 LYS A 27 0.712 17.796 -7.567 1.00 0.00 H new ATOM 0 HG3 LYS A 27 1.619 16.609 -8.483 1.00 0.00 H new ATOM 0 HD2 LYS A 27 1.507 18.314 -10.043 1.00 0.00 H new ATOM 0 HD3 LYS A 27 0.080 17.401 -10.491 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -0.845 19.514 -10.358 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -1.120 18.972 -8.715 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -0.169 21.184 -8.760 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 0.917 20.102 -8.030 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 1.183 20.627 -9.623 1.00 0.00 H new ATOM 391 N GLY A 28 1.630 14.820 -5.778 1.00 0.00 N ATOM 392 CA GLY A 28 2.280 15.168 -4.529 1.00 0.00 C ATOM 393 C GLY A 28 3.694 15.675 -4.733 1.00 0.00 C ATOM 394 O GLY A 28 4.610 14.894 -4.989 1.00 0.00 O ATOM 0 H GLY A 28 2.131 14.136 -6.345 1.00 0.00 H new ATOM 0 HA2 GLY A 28 1.694 15.932 -4.018 1.00 0.00 H new ATOM 0 HA3 GLY A 28 2.301 14.294 -3.878 1.00 0.00 H new ATOM 398 N ASP A 29 3.872 16.987 -4.620 1.00 0.00 N ATOM 399 CA ASP A 29 5.185 17.598 -4.794 1.00 0.00 C ATOM 400 C ASP A 29 6.058 17.368 -3.564 1.00 0.00 C ATOM 401 O ASP A 29 7.286 17.336 -3.660 1.00 0.00 O ATOM 402 CB ASP A 29 5.042 19.098 -5.061 1.00 0.00 C ATOM 403 CG ASP A 29 6.246 19.675 -5.778 1.00 0.00 C ATOM 404 OD1 ASP A 29 7.321 19.039 -5.740 1.00 0.00 O ATOM 405 OD2 ASP A 29 6.115 20.763 -6.377 1.00 0.00 O ATOM 0 H ASP A 29 3.124 17.648 -4.409 1.00 0.00 H new ATOM 0 HA ASP A 29 5.667 17.129 -5.652 1.00 0.00 H new ATOM 0 HB2 ASP A 29 4.148 19.274 -5.659 1.00 0.00 H new ATOM 0 HB3 ASP A 29 4.901 19.621 -4.115 1.00 0.00 H new ATOM 410 N LEU A 30 5.418 17.211 -2.412 1.00 0.00 N ATOM 411 CA LEU A 30 6.136 16.986 -1.162 1.00 0.00 C ATOM 412 C LEU A 30 6.556 15.525 -1.031 1.00 0.00 C ATOM 413 O LEU A 30 6.114 14.672 -1.800 1.00 0.00 O ATOM 414 CB LEU A 30 5.265 17.386 0.030 1.00 0.00 C ATOM 415 CG LEU A 30 4.783 18.837 0.050 1.00 0.00 C ATOM 416 CD1 LEU A 30 3.733 19.035 1.133 1.00 0.00 C ATOM 417 CD2 LEU A 30 5.954 19.786 0.261 1.00 0.00 C ATOM 0 H LEU A 30 4.403 17.235 -2.316 1.00 0.00 H new ATOM 0 HA LEU A 30 7.034 17.604 -1.172 1.00 0.00 H new ATOM 0 HB2 LEU A 30 4.392 16.734 0.052 1.00 0.00 H new ATOM 0 HB3 LEU A 30 5.827 17.198 0.945 1.00 0.00 H new ATOM 0 HG LEU A 30 4.329 19.062 -0.915 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.401 20.073 1.133 1.00 0.00 H new ATOM 0 HD12 LEU A 30 2.882 18.382 0.938 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.162 18.791 2.105 1.00 0.00 H new ATOM 0 HD21 LEU A 30 5.592 20.814 0.272 1.00 0.00 H new ATOM 0 HD22 LEU A 30 6.438 19.561 1.212 1.00 0.00 H new ATOM 0 HD23 LEU A 30 6.672 19.663 -0.550 1.00 0.00 H new ATOM 429 N GLU A 31 7.410 15.245 -0.052 1.00 0.00 N ATOM 430 CA GLU A 31 7.887 13.887 0.180 1.00 0.00 C ATOM 431 C GLU A 31 6.755 12.987 0.666 1.00 0.00 C ATOM 432 O GLU A 31 6.482 11.941 0.078 1.00 0.00 O ATOM 433 CB GLU A 31 9.025 13.891 1.203 1.00 0.00 C ATOM 434 CG GLU A 31 9.828 12.600 1.226 1.00 0.00 C ATOM 435 CD GLU A 31 11.035 12.679 2.139 1.00 0.00 C ATOM 436 OE1 GLU A 31 10.845 12.858 3.360 1.00 0.00 O ATOM 437 OE2 GLU A 31 12.171 12.565 1.632 1.00 0.00 O ATOM 0 H GLU A 31 7.786 15.940 0.593 1.00 0.00 H new ATOM 0 HA GLU A 31 8.259 13.494 -0.766 1.00 0.00 H new ATOM 0 HB2 GLU A 31 9.696 14.722 0.985 1.00 0.00 H new ATOM 0 HB3 GLU A 31 8.610 14.068 2.195 1.00 0.00 H new ATOM 0 HG2 GLU A 31 9.185 11.782 1.551 1.00 0.00 H new ATOM 0 HG3 GLU A 31 10.158 12.364 0.214 1.00 0.00 H new ATOM 444 N VAL A 32 6.098 13.403 1.745 1.00 0.00 N ATOM 445 CA VAL A 32 4.994 12.636 2.310 1.00 0.00 C ATOM 446 C VAL A 32 3.895 12.412 1.278 1.00 0.00 C ATOM 447 O VAL A 32 3.193 11.402 1.315 1.00 0.00 O ATOM 448 CB VAL A 32 4.393 13.342 3.540 1.00 0.00 C ATOM 449 CG1 VAL A 32 5.392 13.359 4.688 1.00 0.00 C ATOM 450 CG2 VAL A 32 3.956 14.755 3.183 1.00 0.00 C ATOM 0 H VAL A 32 6.311 14.266 2.245 1.00 0.00 H new ATOM 0 HA VAL A 32 5.401 11.672 2.616 1.00 0.00 H new ATOM 0 HB VAL A 32 3.514 12.785 3.863 1.00 0.00 H new ATOM 0 HG11 VAL A 32 4.950 13.862 5.548 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.651 12.336 4.960 1.00 0.00 H new ATOM 0 HG13 VAL A 32 6.292 13.892 4.380 1.00 0.00 H new ATOM 0 HG21 VAL A 32 3.534 15.239 4.064 1.00 0.00 H new ATOM 0 HG22 VAL A 32 4.817 15.325 2.834 1.00 0.00 H new ATOM 0 HG23 VAL A 32 3.204 14.715 2.395 1.00 0.00 H new ATOM 460 N GLU A 33 3.752 13.361 0.359 1.00 0.00 N ATOM 461 CA GLU A 33 2.737 13.267 -0.683 1.00 0.00 C ATOM 462 C GLU A 33 3.259 12.478 -1.881 1.00 0.00 C ATOM 463 O GLU A 33 4.067 12.978 -2.664 1.00 0.00 O ATOM 464 CB GLU A 33 2.301 14.664 -1.131 1.00 0.00 C ATOM 465 CG GLU A 33 1.748 15.519 -0.002 1.00 0.00 C ATOM 466 CD GLU A 33 0.725 16.530 -0.484 1.00 0.00 C ATOM 467 OE1 GLU A 33 1.084 17.381 -1.324 1.00 0.00 O ATOM 468 OE2 GLU A 33 -0.434 16.470 -0.021 1.00 0.00 O ATOM 0 H GLU A 33 4.326 14.203 0.315 1.00 0.00 H new ATOM 0 HA GLU A 33 1.877 12.741 -0.269 1.00 0.00 H new ATOM 0 HB2 GLU A 33 3.153 15.175 -1.579 1.00 0.00 H new ATOM 0 HB3 GLU A 33 1.542 14.567 -1.908 1.00 0.00 H new ATOM 0 HG2 GLU A 33 1.290 14.873 0.747 1.00 0.00 H new ATOM 0 HG3 GLU A 33 2.569 16.043 0.488 1.00 0.00 H new ATOM 475 N LEU A 34 2.791 11.242 -2.016 1.00 0.00 N ATOM 476 CA LEU A 34 3.210 10.382 -3.118 1.00 0.00 C ATOM 477 C LEU A 34 2.229 10.471 -4.282 1.00 0.00 C ATOM 478 O LEU A 34 1.015 10.517 -4.082 1.00 0.00 O ATOM 479 CB LEU A 34 3.325 8.932 -2.644 1.00 0.00 C ATOM 480 CG LEU A 34 3.518 7.881 -3.738 1.00 0.00 C ATOM 481 CD1 LEU A 34 4.986 7.775 -4.123 1.00 0.00 C ATOM 482 CD2 LEU A 34 2.986 6.531 -3.280 1.00 0.00 C ATOM 0 H LEU A 34 2.122 10.813 -1.377 1.00 0.00 H new ATOM 0 HA LEU A 34 4.186 10.724 -3.462 1.00 0.00 H new ATOM 0 HB2 LEU A 34 4.163 8.863 -1.950 1.00 0.00 H new ATOM 0 HB3 LEU A 34 2.425 8.682 -2.083 1.00 0.00 H new ATOM 0 HG LEU A 34 2.954 8.192 -4.618 1.00 0.00 H new ATOM 0 HD11 LEU A 34 5.104 7.022 -4.903 1.00 0.00 H new ATOM 0 HD12 LEU A 34 5.336 8.739 -4.493 1.00 0.00 H new ATOM 0 HD13 LEU A 34 5.571 7.488 -3.250 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.132 5.795 -4.071 1.00 0.00 H new ATOM 0 HD22 LEU A 34 3.522 6.213 -2.386 1.00 0.00 H new ATOM 0 HD23 LEU A 34 1.923 6.616 -3.055 1.00 0.00 H new ATOM 494 N SER A 35 2.763 10.494 -5.499 1.00 0.00 N ATOM 495 CA SER A 35 1.934 10.579 -6.696 1.00 0.00 C ATOM 496 C SER A 35 1.792 9.212 -7.358 1.00 0.00 C ATOM 497 O SER A 35 2.606 8.314 -7.135 1.00 0.00 O ATOM 498 CB SER A 35 2.536 11.577 -7.688 1.00 0.00 C ATOM 499 OG SER A 35 1.744 11.673 -8.859 1.00 0.00 O ATOM 0 H SER A 35 3.766 10.455 -5.682 1.00 0.00 H new ATOM 0 HA SER A 35 0.944 10.924 -6.398 1.00 0.00 H new ATOM 0 HB2 SER A 35 2.617 12.557 -7.218 1.00 0.00 H new ATOM 0 HB3 SER A 35 3.547 11.266 -7.953 1.00 0.00 H new ATOM 0 HG SER A 35 0.909 12.143 -8.652 1.00 0.00 H new ATOM 505 N PHE A 36 0.753 9.061 -8.172 1.00 0.00 N ATOM 506 CA PHE A 36 0.502 7.803 -8.866 1.00 0.00 C ATOM 507 C PHE A 36 -0.676 7.936 -9.826 1.00 0.00 C ATOM 508 O PHE A 36 -1.678 8.577 -9.509 1.00 0.00 O ATOM 509 CB PHE A 36 0.228 6.685 -7.857 1.00 0.00 C ATOM 510 CG PHE A 36 -0.954 6.956 -6.970 1.00 0.00 C ATOM 511 CD1 PHE A 36 -2.240 6.942 -7.484 1.00 0.00 C ATOM 512 CD2 PHE A 36 -0.778 7.223 -5.622 1.00 0.00 C ATOM 513 CE1 PHE A 36 -3.330 7.190 -6.670 1.00 0.00 C ATOM 514 CE2 PHE A 36 -1.863 7.471 -4.803 1.00 0.00 C ATOM 515 CZ PHE A 36 -3.141 7.456 -5.329 1.00 0.00 C ATOM 0 H PHE A 36 0.071 9.794 -8.368 1.00 0.00 H new ATOM 0 HA PHE A 36 1.392 7.552 -9.444 1.00 0.00 H new ATOM 0 HB2 PHE A 36 0.062 5.752 -8.396 1.00 0.00 H new ATOM 0 HB3 PHE A 36 1.113 6.541 -7.237 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -2.393 6.735 -8.533 1.00 0.00 H new ATOM 0 HD2 PHE A 36 0.219 7.237 -5.206 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -4.328 7.176 -7.083 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -1.713 7.676 -3.753 1.00 0.00 H new ATOM 0 HZ PHE A 36 -3.990 7.652 -4.692 1.00 0.00 H new ATOM 525 N ARG A 37 -0.546 7.329 -11.001 1.00 0.00 N ATOM 526 CA ARG A 37 -1.598 7.381 -12.009 1.00 0.00 C ATOM 527 C ARG A 37 -2.547 6.195 -11.866 1.00 0.00 C ATOM 528 O ARG A 37 -2.186 5.161 -11.304 1.00 0.00 O ATOM 529 CB ARG A 37 -0.989 7.395 -13.413 1.00 0.00 C ATOM 530 CG ARG A 37 -0.183 8.647 -13.715 1.00 0.00 C ATOM 531 CD ARG A 37 0.497 8.559 -15.072 1.00 0.00 C ATOM 532 NE ARG A 37 -0.404 8.934 -16.159 1.00 0.00 N ATOM 533 CZ ARG A 37 -1.250 8.089 -16.737 1.00 0.00 C ATOM 534 NH1 ARG A 37 -1.312 6.827 -16.332 1.00 0.00 N ATOM 535 NH2 ARG A 37 -2.037 8.504 -17.720 1.00 0.00 N ATOM 0 H ARG A 37 0.278 6.795 -11.278 1.00 0.00 H new ATOM 0 HA ARG A 37 -2.166 8.299 -11.858 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -0.346 6.522 -13.530 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -1.789 7.302 -14.148 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -0.839 9.517 -13.691 1.00 0.00 H new ATOM 0 HG3 ARG A 37 0.569 8.793 -12.939 1.00 0.00 H new ATOM 0 HD2 ARG A 37 1.370 9.211 -15.083 1.00 0.00 H new ATOM 0 HD3 ARG A 37 0.856 7.542 -15.233 1.00 0.00 H new ATOM 0 HE ARG A 37 -0.382 9.898 -16.492 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -0.709 6.504 -15.575 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -1.963 6.180 -16.777 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -1.993 9.474 -18.033 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -2.686 7.854 -18.163 1.00 0.00 H new ATOM 549 N LYS A 38 -3.763 6.352 -12.379 1.00 0.00 N ATOM 550 CA LYS A 38 -4.765 5.294 -12.311 1.00 0.00 C ATOM 551 C LYS A 38 -4.249 4.013 -12.958 1.00 0.00 C ATOM 552 O LYS A 38 -3.785 4.025 -14.097 1.00 0.00 O ATOM 553 CB LYS A 38 -6.056 5.742 -12.999 1.00 0.00 C ATOM 554 CG LYS A 38 -7.211 4.773 -12.815 1.00 0.00 C ATOM 555 CD LYS A 38 -8.484 5.293 -13.461 1.00 0.00 C ATOM 556 CE LYS A 38 -9.697 4.481 -13.036 1.00 0.00 C ATOM 557 NZ LYS A 38 -9.801 3.202 -13.793 1.00 0.00 N ATOM 0 H LYS A 38 -4.079 7.202 -12.847 1.00 0.00 H new ATOM 0 HA LYS A 38 -4.972 5.091 -11.260 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -6.346 6.718 -12.609 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -5.865 5.868 -14.065 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -6.950 3.808 -13.249 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -7.383 4.608 -11.751 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -8.631 6.338 -13.188 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -8.383 5.258 -14.546 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -9.635 4.268 -11.969 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -10.601 5.070 -13.192 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -10.641 2.677 -13.474 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -9.885 3.406 -14.809 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -8.950 2.629 -13.624 1.00 0.00 H new ATOM 571 N GLY A 39 -4.336 2.909 -12.223 1.00 0.00 N ATOM 572 CA GLY A 39 -3.875 1.634 -12.744 1.00 0.00 C ATOM 573 C GLY A 39 -2.654 1.116 -12.010 1.00 0.00 C ATOM 574 O GLY A 39 -2.525 -0.086 -11.779 1.00 0.00 O ATOM 0 H GLY A 39 -4.717 2.874 -11.277 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -4.679 0.902 -12.668 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -3.640 1.741 -13.803 1.00 0.00 H new ATOM 578 N GLU A 40 -1.754 2.025 -11.646 1.00 0.00 N ATOM 579 CA GLU A 40 -0.536 1.650 -10.937 1.00 0.00 C ATOM 580 C GLU A 40 -0.858 0.790 -9.718 1.00 0.00 C ATOM 581 O GLU A 40 -1.874 0.993 -9.052 1.00 0.00 O ATOM 582 CB GLU A 40 0.233 2.900 -10.505 1.00 0.00 C ATOM 583 CG GLU A 40 0.968 3.588 -11.643 1.00 0.00 C ATOM 584 CD GLU A 40 1.816 4.752 -11.171 1.00 0.00 C ATOM 585 OE1 GLU A 40 2.258 4.729 -10.003 1.00 0.00 O ATOM 586 OE2 GLU A 40 2.038 5.687 -11.969 1.00 0.00 O ATOM 0 H GLU A 40 -1.845 3.024 -11.830 1.00 0.00 H new ATOM 0 HA GLU A 40 0.085 1.067 -11.617 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -0.464 3.607 -10.054 1.00 0.00 H new ATOM 0 HB3 GLU A 40 0.952 2.625 -9.733 1.00 0.00 H new ATOM 0 HG2 GLU A 40 1.604 2.863 -12.151 1.00 0.00 H new ATOM 0 HG3 GLU A 40 0.244 3.945 -12.375 1.00 0.00 H new ATOM 593 N HIS A 41 0.015 -0.170 -9.432 1.00 0.00 N ATOM 594 CA HIS A 41 -0.175 -1.062 -8.293 1.00 0.00 C ATOM 595 C HIS A 41 0.650 -0.598 -7.096 1.00 0.00 C ATOM 596 O HIS A 41 1.876 -0.711 -7.096 1.00 0.00 O ATOM 597 CB HIS A 41 0.209 -2.493 -8.669 1.00 0.00 C ATOM 598 CG HIS A 41 -0.908 -3.266 -9.302 1.00 0.00 C ATOM 599 ND1 HIS A 41 -1.237 -4.553 -8.932 1.00 0.00 N ATOM 600 CD2 HIS A 41 -1.773 -2.926 -10.285 1.00 0.00 C ATOM 601 CE1 HIS A 41 -2.256 -4.972 -9.661 1.00 0.00 C ATOM 602 NE2 HIS A 41 -2.600 -4.003 -10.490 1.00 0.00 N ATOM 0 H HIS A 41 0.861 -0.351 -9.973 1.00 0.00 H new ATOM 0 HA HIS A 41 -1.229 -1.038 -8.016 1.00 0.00 H new ATOM 0 HB2 HIS A 41 1.055 -2.465 -9.355 1.00 0.00 H new ATOM 0 HB3 HIS A 41 0.542 -3.018 -7.774 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -1.807 -1.983 -10.811 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -2.727 -5.941 -9.591 1.00 0.00 H new ATOM 0 HE2 HIS A 41 -3.357 -4.047 -11.172 1.00 0.00 H new ATOM 611 N ILE A 42 -0.030 -0.077 -6.081 1.00 0.00 N ATOM 612 CA ILE A 42 0.641 0.403 -4.879 1.00 0.00 C ATOM 613 C ILE A 42 0.511 -0.602 -3.739 1.00 0.00 C ATOM 614 O ILE A 42 -0.563 -1.161 -3.510 1.00 0.00 O ATOM 615 CB ILE A 42 0.073 1.759 -4.421 1.00 0.00 C ATOM 616 CG1 ILE A 42 0.047 2.747 -5.590 1.00 0.00 C ATOM 617 CG2 ILE A 42 0.896 2.315 -3.267 1.00 0.00 C ATOM 618 CD1 ILE A 42 -1.065 3.767 -5.494 1.00 0.00 C ATOM 0 H ILE A 42 -1.045 0.024 -6.067 1.00 0.00 H new ATOM 0 HA ILE A 42 1.694 0.527 -5.133 1.00 0.00 H new ATOM 0 HB ILE A 42 -0.949 1.610 -4.074 1.00 0.00 H new ATOM 0 HG12 ILE A 42 1.004 3.268 -5.637 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -0.060 2.192 -6.522 1.00 0.00 H new ATOM 0 HG21 ILE A 42 0.483 3.274 -2.954 1.00 0.00 H new ATOM 0 HG22 ILE A 42 0.867 1.617 -2.430 1.00 0.00 H new ATOM 0 HG23 ILE A 42 1.928 2.453 -3.589 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -1.022 4.434 -6.355 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -2.027 3.256 -5.478 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -0.948 4.348 -4.579 1.00 0.00 H new ATOM 630 N CYS A 43 1.610 -0.824 -3.026 1.00 0.00 N ATOM 631 CA CYS A 43 1.618 -1.761 -1.908 1.00 0.00 C ATOM 632 C CYS A 43 1.511 -1.021 -0.578 1.00 0.00 C ATOM 633 O CYS A 43 2.262 -0.082 -0.315 1.00 0.00 O ATOM 634 CB CYS A 43 2.892 -2.606 -1.934 1.00 0.00 C ATOM 635 SG CYS A 43 2.705 -4.247 -1.199 1.00 0.00 S ATOM 0 H CYS A 43 2.506 -0.369 -3.202 1.00 0.00 H new ATOM 0 HA CYS A 43 0.753 -2.417 -2.009 1.00 0.00 H new ATOM 0 HB2 CYS A 43 3.220 -2.718 -2.968 1.00 0.00 H new ATOM 0 HB3 CYS A 43 3.681 -2.071 -1.406 1.00 0.00 H new ATOM 0 HG CYS A 43 3.835 -4.886 -1.270 1.00 0.00 H new ATOM 641 N LEU A 44 0.570 -1.449 0.256 1.00 0.00 N ATOM 642 CA LEU A 44 0.362 -0.827 1.559 1.00 0.00 C ATOM 643 C LEU A 44 1.335 -1.387 2.591 1.00 0.00 C ATOM 644 O LEU A 44 1.191 -2.524 3.041 1.00 0.00 O ATOM 645 CB LEU A 44 -1.078 -1.046 2.027 1.00 0.00 C ATOM 646 CG LEU A 44 -2.173 -0.652 1.035 1.00 0.00 C ATOM 647 CD1 LEU A 44 -3.539 -1.067 1.556 1.00 0.00 C ATOM 648 CD2 LEU A 44 -2.135 0.846 0.767 1.00 0.00 C ATOM 0 H LEU A 44 -0.061 -2.224 0.053 1.00 0.00 H new ATOM 0 HA LEU A 44 0.545 0.243 1.457 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -1.202 -2.100 2.275 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -1.229 -0.482 2.948 1.00 0.00 H new ATOM 0 HG LEU A 44 -1.991 -1.174 0.096 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -4.306 -0.778 0.837 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -3.562 -2.148 1.697 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -3.731 -0.573 2.509 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -2.921 1.109 0.059 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -2.292 1.387 1.700 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -1.165 1.116 0.349 1.00 0.00 H new ATOM 660 N ILE A 45 2.323 -0.581 2.965 1.00 0.00 N ATOM 661 CA ILE A 45 3.317 -0.996 3.946 1.00 0.00 C ATOM 662 C ILE A 45 2.831 -0.731 5.367 1.00 0.00 C ATOM 663 O ILE A 45 3.055 -1.535 6.271 1.00 0.00 O ATOM 664 CB ILE A 45 4.659 -0.270 3.731 1.00 0.00 C ATOM 665 CG1 ILE A 45 5.239 -0.621 2.360 1.00 0.00 C ATOM 666 CG2 ILE A 45 5.640 -0.632 4.836 1.00 0.00 C ATOM 667 CD1 ILE A 45 6.205 0.415 1.830 1.00 0.00 C ATOM 0 H ILE A 45 2.456 0.363 2.603 1.00 0.00 H new ATOM 0 HA ILE A 45 3.467 -2.067 3.809 1.00 0.00 H new ATOM 0 HB ILE A 45 4.484 0.805 3.766 1.00 0.00 H new ATOM 0 HG12 ILE A 45 5.749 -1.582 2.425 1.00 0.00 H new ATOM 0 HG13 ILE A 45 4.422 -0.742 1.649 1.00 0.00 H new ATOM 0 HG21 ILE A 45 6.583 -0.111 4.670 1.00 0.00 H new ATOM 0 HG22 ILE A 45 5.227 -0.336 5.800 1.00 0.00 H new ATOM 0 HG23 ILE A 45 5.814 -1.708 4.830 1.00 0.00 H new ATOM 0 HD11 ILE A 45 6.577 0.101 0.855 1.00 0.00 H new ATOM 0 HD12 ILE A 45 5.694 1.373 1.732 1.00 0.00 H new ATOM 0 HD13 ILE A 45 7.042 0.519 2.521 1.00 0.00 H new ATOM 679 N ARG A 46 2.162 0.403 5.555 1.00 0.00 N ATOM 680 CA ARG A 46 1.642 0.775 6.866 1.00 0.00 C ATOM 681 C ARG A 46 0.406 1.658 6.730 1.00 0.00 C ATOM 682 O ARG A 46 0.488 2.792 6.259 1.00 0.00 O ATOM 683 CB ARG A 46 2.716 1.503 7.676 1.00 0.00 C ATOM 684 CG ARG A 46 2.467 1.483 9.175 1.00 0.00 C ATOM 685 CD ARG A 46 2.947 0.184 9.802 1.00 0.00 C ATOM 686 NE ARG A 46 2.600 0.099 11.218 1.00 0.00 N ATOM 687 CZ ARG A 46 2.836 -0.970 11.970 1.00 0.00 C ATOM 688 NH1 ARG A 46 3.415 -2.041 11.444 1.00 0.00 N ATOM 689 NH2 ARG A 46 2.491 -0.971 13.252 1.00 0.00 N ATOM 0 H ARG A 46 1.968 1.079 4.817 1.00 0.00 H new ATOM 0 HA ARG A 46 1.359 -0.138 7.389 1.00 0.00 H new ATOM 0 HB2 ARG A 46 3.685 1.047 7.471 1.00 0.00 H new ATOM 0 HB3 ARG A 46 2.773 2.538 7.340 1.00 0.00 H new ATOM 0 HG2 ARG A 46 2.979 2.324 9.641 1.00 0.00 H new ATOM 0 HG3 ARG A 46 1.402 1.611 9.370 1.00 0.00 H new ATOM 0 HD2 ARG A 46 2.507 -0.660 9.270 1.00 0.00 H new ATOM 0 HD3 ARG A 46 4.028 0.104 9.688 1.00 0.00 H new ATOM 0 HE ARG A 46 2.152 0.905 11.653 1.00 0.00 H new ATOM 0 HH11 ARG A 46 3.680 -2.045 10.459 1.00 0.00 H new ATOM 0 HH12 ARG A 46 3.595 -2.860 12.024 1.00 0.00 H new ATOM 0 HH21 ARG A 46 2.044 -0.150 13.661 1.00 0.00 H new ATOM 0 HH22 ARG A 46 2.673 -1.793 13.828 1.00 0.00 H new ATOM 703 N LYS A 47 -0.741 1.129 7.144 1.00 0.00 N ATOM 704 CA LYS A 47 -1.996 1.868 7.070 1.00 0.00 C ATOM 705 C LYS A 47 -1.960 3.094 7.977 1.00 0.00 C ATOM 706 O LYS A 47 -2.308 3.018 9.156 1.00 0.00 O ATOM 707 CB LYS A 47 -3.167 0.965 7.462 1.00 0.00 C ATOM 708 CG LYS A 47 -4.453 1.724 7.743 1.00 0.00 C ATOM 709 CD LYS A 47 -5.636 0.782 7.887 1.00 0.00 C ATOM 710 CE LYS A 47 -6.873 1.513 8.386 1.00 0.00 C ATOM 711 NZ LYS A 47 -7.873 0.577 8.970 1.00 0.00 N ATOM 0 H LYS A 47 -0.827 0.191 7.534 1.00 0.00 H new ATOM 0 HA LYS A 47 -2.131 2.203 6.042 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -3.346 0.248 6.661 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -2.892 0.392 8.348 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -4.339 2.309 8.656 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -4.645 2.429 6.934 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -5.851 0.316 6.925 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -5.382 -0.020 8.580 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -6.582 2.248 9.136 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -7.328 2.062 7.561 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -8.701 1.114 9.298 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -8.170 -0.109 8.247 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -7.448 0.071 9.773 1.00 0.00 H new ATOM 725 N VAL A 48 -1.537 4.224 7.420 1.00 0.00 N ATOM 726 CA VAL A 48 -1.458 5.467 8.178 1.00 0.00 C ATOM 727 C VAL A 48 -2.702 5.668 9.035 1.00 0.00 C ATOM 728 O VAL A 48 -2.629 5.667 10.263 1.00 0.00 O ATOM 729 CB VAL A 48 -1.288 6.682 7.247 1.00 0.00 C ATOM 730 CG1 VAL A 48 -1.288 7.975 8.049 1.00 0.00 C ATOM 731 CG2 VAL A 48 -0.011 6.553 6.431 1.00 0.00 C ATOM 0 H VAL A 48 -1.244 4.304 6.446 1.00 0.00 H new ATOM 0 HA VAL A 48 -0.584 5.388 8.824 1.00 0.00 H new ATOM 0 HB VAL A 48 -2.132 6.710 6.558 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -1.167 8.822 7.374 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -2.232 8.071 8.585 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -0.465 7.960 8.763 1.00 0.00 H new ATOM 0 HG21 VAL A 48 0.093 7.420 5.779 1.00 0.00 H new ATOM 0 HG22 VAL A 48 0.846 6.499 7.102 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -0.056 5.647 5.826 1.00 0.00 H new ATOM 741 N ASN A 49 -3.845 5.841 8.379 1.00 0.00 N ATOM 742 CA ASN A 49 -5.107 6.043 9.081 1.00 0.00 C ATOM 743 C ASN A 49 -6.279 5.522 8.255 1.00 0.00 C ATOM 744 O ASN A 49 -6.100 5.063 7.127 1.00 0.00 O ATOM 745 CB ASN A 49 -5.308 7.527 9.393 1.00 0.00 C ATOM 746 CG ASN A 49 -4.493 7.983 10.588 1.00 0.00 C ATOM 747 OD1 ASN A 49 -4.316 7.239 11.553 1.00 0.00 O ATOM 748 ND2 ASN A 49 -3.991 9.211 10.528 1.00 0.00 N ATOM 0 H ASN A 49 -3.923 5.845 7.362 1.00 0.00 H new ATOM 0 HA ASN A 49 -5.068 5.484 10.016 1.00 0.00 H new ATOM 0 HB2 ASN A 49 -5.031 8.119 8.521 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -6.364 7.715 9.584 1.00 0.00 H new ATOM 0 HD21 ASN A 49 -3.433 9.572 11.302 1.00 0.00 H new ATOM 0 HD22 ASN A 49 -4.163 9.793 9.708 1.00 0.00 H new ATOM 755 N GLU A 50 -7.478 5.597 8.825 1.00 0.00 N ATOM 756 CA GLU A 50 -8.679 5.132 8.141 1.00 0.00 C ATOM 757 C GLU A 50 -8.976 5.995 6.917 1.00 0.00 C ATOM 758 O GLU A 50 -9.877 5.694 6.137 1.00 0.00 O ATOM 759 CB GLU A 50 -9.876 5.151 9.095 1.00 0.00 C ATOM 760 CG GLU A 50 -10.223 6.538 9.608 1.00 0.00 C ATOM 761 CD GLU A 50 -11.178 6.502 10.785 1.00 0.00 C ATOM 762 OE1 GLU A 50 -10.844 5.855 11.799 1.00 0.00 O ATOM 763 OE2 GLU A 50 -12.258 7.121 10.693 1.00 0.00 O ATOM 0 H GLU A 50 -7.643 5.975 9.758 1.00 0.00 H new ATOM 0 HA GLU A 50 -8.504 4.108 7.809 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -10.744 4.734 8.584 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -9.664 4.501 9.944 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -9.308 7.052 9.903 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -10.669 7.119 8.801 1.00 0.00 H new ATOM 770 N ASN A 51 -8.210 7.071 6.759 1.00 0.00 N ATOM 771 CA ASN A 51 -8.392 7.978 5.632 1.00 0.00 C ATOM 772 C ASN A 51 -7.115 8.078 4.802 1.00 0.00 C ATOM 773 O ASN A 51 -7.162 8.340 3.601 1.00 0.00 O ATOM 774 CB ASN A 51 -8.800 9.366 6.128 1.00 0.00 C ATOM 775 CG ASN A 51 -10.232 9.403 6.627 1.00 0.00 C ATOM 776 OD1 ASN A 51 -10.402 9.370 7.943 1.00 0.00 O flip ATOM 777 ND2 ASN A 51 -11.175 9.462 5.836 1.00 0.00 N flip ATOM 0 H ASN A 51 -7.459 7.335 7.397 1.00 0.00 H new ATOM 0 HA ASN A 51 -9.185 7.577 5.000 1.00 0.00 H new ATOM 0 HB2 ASN A 51 -8.130 9.673 6.931 1.00 0.00 H new ATOM 0 HB3 ASN A 51 -8.681 10.087 5.320 1.00 0.00 H new ATOM 0 HD21 ASN A 51 -10.998 9.485 4.832 1.00 0.00 H new ATOM 0 HD22 ASN A 51 -12.133 9.487 6.185 1.00 0.00 H new ATOM 784 N TRP A 52 -5.977 7.866 5.453 1.00 0.00 N ATOM 785 CA TRP A 52 -4.686 7.932 4.776 1.00 0.00 C ATOM 786 C TRP A 52 -4.077 6.542 4.629 1.00 0.00 C ATOM 787 O TRP A 52 -4.535 5.585 5.253 1.00 0.00 O ATOM 788 CB TRP A 52 -3.729 8.844 5.545 1.00 0.00 C ATOM 789 CG TRP A 52 -4.172 10.275 5.583 1.00 0.00 C ATOM 790 CD1 TRP A 52 -5.056 10.837 6.460 1.00 0.00 C ATOM 791 CD2 TRP A 52 -3.755 11.324 4.703 1.00 0.00 C ATOM 792 NE1 TRP A 52 -5.212 12.173 6.179 1.00 0.00 N ATOM 793 CE2 TRP A 52 -4.424 12.497 5.106 1.00 0.00 C ATOM 794 CE3 TRP A 52 -2.879 11.389 3.616 1.00 0.00 C ATOM 795 CZ2 TRP A 52 -4.245 13.716 4.458 1.00 0.00 C ATOM 796 CZ3 TRP A 52 -2.702 12.600 2.974 1.00 0.00 C ATOM 797 CH2 TRP A 52 -3.382 13.750 3.397 1.00 0.00 C ATOM 0 H TRP A 52 -5.921 7.647 6.448 1.00 0.00 H new ATOM 0 HA TRP A 52 -4.847 8.345 3.780 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -3.629 8.475 6.566 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -2.741 8.789 5.088 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -5.558 10.309 7.257 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -5.816 12.819 6.687 1.00 0.00 H new ATOM 0 HE3 TRP A 52 -2.350 10.508 3.284 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -4.769 14.603 4.781 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 -2.028 12.661 2.132 1.00 0.00 H new ATOM 0 HH2 TRP A 52 -3.222 14.682 2.875 1.00 0.00 H new ATOM 808 N TYR A 53 -3.042 6.439 3.802 1.00 0.00 N ATOM 809 CA TYR A 53 -2.373 5.164 3.572 1.00 0.00 C ATOM 810 C TYR A 53 -0.944 5.380 3.085 1.00 0.00 C ATOM 811 O TYR A 53 -0.688 6.240 2.243 1.00 0.00 O ATOM 812 CB TYR A 53 -3.151 4.330 2.553 1.00 0.00 C ATOM 813 CG TYR A 53 -4.288 3.539 3.158 1.00 0.00 C ATOM 814 CD1 TYR A 53 -4.038 2.455 3.991 1.00 0.00 C ATOM 815 CD2 TYR A 53 -5.611 3.874 2.898 1.00 0.00 C ATOM 816 CE1 TYR A 53 -5.073 1.728 4.547 1.00 0.00 C ATOM 817 CE2 TYR A 53 -6.651 3.153 3.450 1.00 0.00 C ATOM 818 CZ TYR A 53 -6.378 2.081 4.273 1.00 0.00 C ATOM 819 OH TYR A 53 -7.413 1.360 4.824 1.00 0.00 O ATOM 0 H TYR A 53 -2.649 7.222 3.280 1.00 0.00 H new ATOM 0 HA TYR A 53 -2.338 4.625 4.519 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -3.549 4.991 1.783 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -2.464 3.643 2.059 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -3.017 2.176 4.207 1.00 0.00 H new ATOM 0 HD2 TYR A 53 -5.830 4.712 2.253 1.00 0.00 H new ATOM 0 HE1 TYR A 53 -4.862 0.888 5.192 1.00 0.00 H new ATOM 0 HE2 TYR A 53 -7.674 3.427 3.238 1.00 0.00 H new ATOM 0 HH TYR A 53 -8.268 1.740 4.532 1.00 0.00 H new ATOM 829 N GLU A 54 -0.016 4.593 3.621 1.00 0.00 N ATOM 830 CA GLU A 54 1.388 4.698 3.241 1.00 0.00 C ATOM 831 C GLU A 54 1.821 3.486 2.421 1.00 0.00 C ATOM 832 O GLU A 54 1.725 2.347 2.877 1.00 0.00 O ATOM 833 CB GLU A 54 2.268 4.826 4.486 1.00 0.00 C ATOM 834 CG GLU A 54 3.757 4.787 4.185 1.00 0.00 C ATOM 835 CD GLU A 54 4.606 5.101 5.402 1.00 0.00 C ATOM 836 OE1 GLU A 54 4.598 6.267 5.847 1.00 0.00 O ATOM 837 OE2 GLU A 54 5.278 4.177 5.908 1.00 0.00 O ATOM 0 H GLU A 54 -0.211 3.876 4.320 1.00 0.00 H new ATOM 0 HA GLU A 54 1.507 5.591 2.628 1.00 0.00 H new ATOM 0 HB2 GLU A 54 2.033 5.762 4.992 1.00 0.00 H new ATOM 0 HB3 GLU A 54 2.024 4.019 5.177 1.00 0.00 H new ATOM 0 HG2 GLU A 54 4.022 3.800 3.807 1.00 0.00 H new ATOM 0 HG3 GLU A 54 3.983 5.502 3.394 1.00 0.00 H new ATOM 844 N GLY A 55 2.299 3.740 1.207 1.00 0.00 N ATOM 845 CA GLY A 55 2.739 2.662 0.341 1.00 0.00 C ATOM 846 C GLY A 55 3.949 3.041 -0.489 1.00 0.00 C ATOM 847 O GLY A 55 4.567 4.082 -0.258 1.00 0.00 O ATOM 0 H GLY A 55 2.389 4.674 0.807 1.00 0.00 H new ATOM 0 HA2 GLY A 55 2.978 1.788 0.947 1.00 0.00 H new ATOM 0 HA3 GLY A 55 1.922 2.377 -0.322 1.00 0.00 H new ATOM 851 N ARG A 56 4.290 2.198 -1.457 1.00 0.00 N ATOM 852 CA ARG A 56 5.435 2.449 -2.323 1.00 0.00 C ATOM 853 C ARG A 56 5.126 2.052 -3.763 1.00 0.00 C ATOM 854 O ARG A 56 4.491 1.027 -4.012 1.00 0.00 O ATOM 855 CB ARG A 56 6.658 1.679 -1.822 1.00 0.00 C ATOM 856 CG ARG A 56 6.565 0.178 -2.039 1.00 0.00 C ATOM 857 CD ARG A 56 7.140 -0.227 -3.387 1.00 0.00 C ATOM 858 NE ARG A 56 8.585 -0.434 -3.325 1.00 0.00 N ATOM 859 CZ ARG A 56 9.149 -1.565 -2.918 1.00 0.00 C ATOM 860 NH1 ARG A 56 8.393 -2.587 -2.539 1.00 0.00 N ATOM 861 NH2 ARG A 56 10.471 -1.677 -2.890 1.00 0.00 N ATOM 0 H ARG A 56 3.789 1.334 -1.662 1.00 0.00 H new ATOM 0 HA ARG A 56 5.650 3.517 -2.298 1.00 0.00 H new ATOM 0 HB2 ARG A 56 7.546 2.056 -2.328 1.00 0.00 H new ATOM 0 HB3 ARG A 56 6.790 1.876 -0.758 1.00 0.00 H new ATOM 0 HG2 ARG A 56 7.101 -0.340 -1.243 1.00 0.00 H new ATOM 0 HG3 ARG A 56 5.523 -0.136 -1.978 1.00 0.00 H new ATOM 0 HD2 ARG A 56 6.657 -1.143 -3.727 1.00 0.00 H new ATOM 0 HD3 ARG A 56 6.915 0.544 -4.124 1.00 0.00 H new ATOM 0 HE ARG A 56 9.194 0.333 -3.610 1.00 0.00 H new ATOM 0 HH11 ARG A 56 7.377 -2.505 -2.560 1.00 0.00 H new ATOM 0 HH12 ARG A 56 8.828 -3.455 -2.227 1.00 0.00 H new ATOM 0 HH21 ARG A 56 11.055 -0.894 -3.181 1.00 0.00 H new ATOM 0 HH22 ARG A 56 10.903 -2.547 -2.577 1.00 0.00 H new ATOM 875 N ILE A 57 5.578 2.871 -4.707 1.00 0.00 N ATOM 876 CA ILE A 57 5.349 2.605 -6.122 1.00 0.00 C ATOM 877 C ILE A 57 6.333 1.567 -6.652 1.00 0.00 C ATOM 878 O ILE A 57 7.464 1.893 -7.012 1.00 0.00 O ATOM 879 CB ILE A 57 5.472 3.889 -6.964 1.00 0.00 C ATOM 880 CG1 ILE A 57 4.511 4.960 -6.445 1.00 0.00 C ATOM 881 CG2 ILE A 57 5.199 3.589 -8.430 1.00 0.00 C ATOM 882 CD1 ILE A 57 3.060 4.673 -6.761 1.00 0.00 C ATOM 0 H ILE A 57 6.105 3.724 -4.518 1.00 0.00 H new ATOM 0 HA ILE A 57 4.334 2.219 -6.210 1.00 0.00 H new ATOM 0 HB ILE A 57 6.490 4.268 -6.875 1.00 0.00 H new ATOM 0 HG12 ILE A 57 4.629 5.050 -5.365 1.00 0.00 H new ATOM 0 HG13 ILE A 57 4.785 5.923 -6.877 1.00 0.00 H new ATOM 0 HG21 ILE A 57 5.290 4.506 -9.012 1.00 0.00 H new ATOM 0 HG22 ILE A 57 5.921 2.857 -8.792 1.00 0.00 H new ATOM 0 HG23 ILE A 57 4.191 3.189 -8.538 1.00 0.00 H new ATOM 0 HD11 ILE A 57 2.436 5.473 -6.363 1.00 0.00 H new ATOM 0 HD12 ILE A 57 2.928 4.612 -7.841 1.00 0.00 H new ATOM 0 HD13 ILE A 57 2.769 3.726 -6.306 1.00 0.00 H new ATOM 894 N THR A 58 5.894 0.312 -6.698 1.00 0.00 N ATOM 895 CA THR A 58 6.734 -0.774 -7.184 1.00 0.00 C ATOM 896 C THR A 58 7.278 -0.469 -8.576 1.00 0.00 C ATOM 897 O THR A 58 6.562 0.050 -9.431 1.00 0.00 O ATOM 898 CB THR A 58 5.961 -2.105 -7.228 1.00 0.00 C ATOM 899 OG1 THR A 58 6.821 -3.157 -7.681 1.00 0.00 O ATOM 900 CG2 THR A 58 4.754 -2.001 -8.147 1.00 0.00 C ATOM 0 H THR A 58 4.961 0.024 -6.404 1.00 0.00 H new ATOM 0 HA THR A 58 7.565 -0.867 -6.485 1.00 0.00 H new ATOM 0 HB THR A 58 5.612 -2.329 -6.220 1.00 0.00 H new ATOM 0 HG1 THR A 58 6.322 -4.000 -7.704 1.00 0.00 H new ATOM 0 HG21 THR A 58 4.224 -2.954 -8.161 1.00 0.00 H new ATOM 0 HG22 THR A 58 4.086 -1.220 -7.784 1.00 0.00 H new ATOM 0 HG23 THR A 58 5.085 -1.755 -9.156 1.00 0.00 H new ATOM 908 N GLY A 59 8.547 -0.795 -8.794 1.00 0.00 N ATOM 909 CA GLY A 59 9.165 -0.549 -10.085 1.00 0.00 C ATOM 910 C GLY A 59 10.115 0.632 -10.057 1.00 0.00 C ATOM 911 O GLY A 59 11.238 0.547 -10.555 1.00 0.00 O ATOM 0 H GLY A 59 9.159 -1.225 -8.101 1.00 0.00 H new ATOM 0 HA2 GLY A 59 9.707 -1.440 -10.401 1.00 0.00 H new ATOM 0 HA3 GLY A 59 8.388 -0.369 -10.828 1.00 0.00 H new ATOM 915 N THR A 60 9.665 1.738 -9.474 1.00 0.00 N ATOM 916 CA THR A 60 10.482 2.942 -9.386 1.00 0.00 C ATOM 917 C THR A 60 11.236 2.998 -8.062 1.00 0.00 C ATOM 918 O THR A 60 12.458 3.145 -8.038 1.00 0.00 O ATOM 919 CB THR A 60 9.625 4.213 -9.529 1.00 0.00 C ATOM 920 OG1 THR A 60 8.826 4.401 -8.355 1.00 0.00 O ATOM 921 CG2 THR A 60 8.725 4.126 -10.753 1.00 0.00 C ATOM 0 H THR A 60 8.739 1.825 -9.055 1.00 0.00 H new ATOM 0 HA THR A 60 11.197 2.900 -10.208 1.00 0.00 H new ATOM 0 HB THR A 60 10.296 5.064 -9.651 1.00 0.00 H new ATOM 0 HG1 THR A 60 7.877 4.397 -8.601 1.00 0.00 H new ATOM 0 HG21 THR A 60 8.130 5.036 -10.832 1.00 0.00 H new ATOM 0 HG22 THR A 60 9.337 4.014 -11.648 1.00 0.00 H new ATOM 0 HG23 THR A 60 8.062 3.266 -10.657 1.00 0.00 H new ATOM 929 N GLY A 61 10.501 2.880 -6.961 1.00 0.00 N ATOM 930 CA GLY A 61 11.119 2.918 -5.649 1.00 0.00 C ATOM 931 C GLY A 61 10.509 3.978 -4.752 1.00 0.00 C ATOM 932 O GLY A 61 10.715 3.967 -3.538 1.00 0.00 O ATOM 0 H GLY A 61 9.488 2.759 -6.954 1.00 0.00 H new ATOM 0 HA2 GLY A 61 11.017 1.942 -5.174 1.00 0.00 H new ATOM 0 HA3 GLY A 61 12.186 3.109 -5.759 1.00 0.00 H new ATOM 936 N ARG A 62 9.758 4.896 -5.350 1.00 0.00 N ATOM 937 CA ARG A 62 9.119 5.969 -4.597 1.00 0.00 C ATOM 938 C ARG A 62 8.356 5.413 -3.399 1.00 0.00 C ATOM 939 O ARG A 62 8.115 4.209 -3.309 1.00 0.00 O ATOM 940 CB ARG A 62 8.168 6.757 -5.500 1.00 0.00 C ATOM 941 CG ARG A 62 8.847 7.367 -6.716 1.00 0.00 C ATOM 942 CD ARG A 62 7.876 7.523 -7.876 1.00 0.00 C ATOM 943 NE ARG A 62 8.221 8.656 -8.730 1.00 0.00 N ATOM 944 CZ ARG A 62 7.613 8.922 -9.881 1.00 0.00 C ATOM 945 NH1 ARG A 62 6.635 8.138 -10.312 1.00 0.00 N ATOM 946 NH2 ARG A 62 7.984 9.971 -10.601 1.00 0.00 N ATOM 0 H ARG A 62 9.577 4.919 -6.354 1.00 0.00 H new ATOM 0 HA ARG A 62 9.899 6.637 -4.231 1.00 0.00 H new ATOM 0 HB2 ARG A 62 7.368 6.097 -5.834 1.00 0.00 H new ATOM 0 HB3 ARG A 62 7.703 7.552 -4.917 1.00 0.00 H new ATOM 0 HG2 ARG A 62 9.261 8.340 -6.453 1.00 0.00 H new ATOM 0 HG3 ARG A 62 9.683 6.737 -7.022 1.00 0.00 H new ATOM 0 HD2 ARG A 62 7.872 6.609 -8.470 1.00 0.00 H new ATOM 0 HD3 ARG A 62 6.866 7.656 -7.488 1.00 0.00 H new ATOM 0 HE ARG A 62 8.970 9.278 -8.426 1.00 0.00 H new ATOM 0 HH11 ARG A 62 6.349 7.330 -9.760 1.00 0.00 H new ATOM 0 HH12 ARG A 62 6.169 8.343 -11.196 1.00 0.00 H new ATOM 0 HH21 ARG A 62 8.737 10.575 -10.272 1.00 0.00 H new ATOM 0 HH22 ARG A 62 7.517 10.174 -11.485 1.00 0.00 H new ATOM 960 N GLN A 63 7.980 6.297 -2.481 1.00 0.00 N ATOM 961 CA GLN A 63 7.245 5.894 -1.288 1.00 0.00 C ATOM 962 C GLN A 63 6.672 7.108 -0.565 1.00 0.00 C ATOM 963 O GLN A 63 7.276 8.179 -0.555 1.00 0.00 O ATOM 964 CB GLN A 63 8.157 5.107 -0.344 1.00 0.00 C ATOM 965 CG GLN A 63 7.521 4.803 1.002 1.00 0.00 C ATOM 966 CD GLN A 63 8.483 4.131 1.963 1.00 0.00 C ATOM 967 OE1 GLN A 63 9.700 4.252 1.826 1.00 0.00 O ATOM 968 NE2 GLN A 63 7.939 3.419 2.943 1.00 0.00 N ATOM 0 H GLN A 63 8.172 7.297 -2.540 1.00 0.00 H new ATOM 0 HA GLN A 63 6.418 5.256 -1.600 1.00 0.00 H new ATOM 0 HB2 GLN A 63 8.440 4.170 -0.823 1.00 0.00 H new ATOM 0 HB3 GLN A 63 9.075 5.673 -0.183 1.00 0.00 H new ATOM 0 HG2 GLN A 63 7.158 5.730 1.446 1.00 0.00 H new ATOM 0 HG3 GLN A 63 6.654 4.160 0.853 1.00 0.00 H new ATOM 0 HE21 GLN A 63 6.924 3.346 3.018 1.00 0.00 H new ATOM 0 HE22 GLN A 63 8.536 2.945 3.621 1.00 0.00 H new ATOM 977 N GLY A 64 5.501 6.932 0.040 1.00 0.00 N ATOM 978 CA GLY A 64 4.865 8.022 0.756 1.00 0.00 C ATOM 979 C GLY A 64 3.432 7.708 1.137 1.00 0.00 C ATOM 980 O GLY A 64 3.000 6.557 1.060 1.00 0.00 O ATOM 0 H GLY A 64 4.982 6.054 0.047 1.00 0.00 H new ATOM 0 HA2 GLY A 64 5.437 8.243 1.657 1.00 0.00 H new ATOM 0 HA3 GLY A 64 4.885 8.919 0.137 1.00 0.00 H new ATOM 984 N ILE A 65 2.693 8.732 1.551 1.00 0.00 N ATOM 985 CA ILE A 65 1.301 8.559 1.946 1.00 0.00 C ATOM 986 C ILE A 65 0.356 9.151 0.906 1.00 0.00 C ATOM 987 O ILE A 65 0.729 10.053 0.156 1.00 0.00 O ATOM 988 CB ILE A 65 1.018 9.211 3.312 1.00 0.00 C ATOM 989 CG1 ILE A 65 1.169 10.731 3.217 1.00 0.00 C ATOM 990 CG2 ILE A 65 1.951 8.645 4.373 1.00 0.00 C ATOM 991 CD1 ILE A 65 0.294 11.488 4.191 1.00 0.00 C ATOM 0 H ILE A 65 3.035 9.690 1.621 1.00 0.00 H new ATOM 0 HA ILE A 65 1.126 7.486 2.022 1.00 0.00 H new ATOM 0 HB ILE A 65 -0.008 8.984 3.601 1.00 0.00 H new ATOM 0 HG12 ILE A 65 2.211 10.996 3.396 1.00 0.00 H new ATOM 0 HG13 ILE A 65 0.929 11.049 2.203 1.00 0.00 H new ATOM 0 HG21 ILE A 65 1.739 9.116 5.333 1.00 0.00 H new ATOM 0 HG22 ILE A 65 1.798 7.569 4.455 1.00 0.00 H new ATOM 0 HG23 ILE A 65 2.985 8.844 4.092 1.00 0.00 H new ATOM 0 HD11 ILE A 65 0.454 12.559 4.067 1.00 0.00 H new ATOM 0 HD12 ILE A 65 -0.753 11.252 3.999 1.00 0.00 H new ATOM 0 HD13 ILE A 65 0.550 11.199 5.210 1.00 0.00 H new ATOM 1003 N PHE A 66 -0.870 8.641 0.870 1.00 0.00 N ATOM 1004 CA PHE A 66 -1.870 9.120 -0.077 1.00 0.00 C ATOM 1005 C PHE A 66 -3.280 8.902 0.464 1.00 0.00 C ATOM 1006 O PHE A 66 -3.525 8.031 1.299 1.00 0.00 O ATOM 1007 CB PHE A 66 -1.712 8.407 -1.421 1.00 0.00 C ATOM 1008 CG PHE A 66 -1.564 6.918 -1.298 1.00 0.00 C ATOM 1009 CD1 PHE A 66 -2.680 6.103 -1.204 1.00 0.00 C ATOM 1010 CD2 PHE A 66 -0.307 6.333 -1.274 1.00 0.00 C ATOM 1011 CE1 PHE A 66 -2.547 4.732 -1.090 1.00 0.00 C ATOM 1012 CE2 PHE A 66 -0.169 4.963 -1.160 1.00 0.00 C ATOM 1013 CZ PHE A 66 -1.289 4.162 -1.067 1.00 0.00 C ATOM 0 H PHE A 66 -1.195 7.896 1.486 1.00 0.00 H new ATOM 0 HA PHE A 66 -1.716 10.190 -0.220 1.00 0.00 H new ATOM 0 HB2 PHE A 66 -2.579 8.627 -2.044 1.00 0.00 H new ATOM 0 HB3 PHE A 66 -0.839 8.809 -1.936 1.00 0.00 H new ATOM 0 HD1 PHE A 66 -3.666 6.544 -1.220 1.00 0.00 H new ATOM 0 HD2 PHE A 66 0.573 6.955 -1.345 1.00 0.00 H new ATOM 0 HE1 PHE A 66 -3.425 4.107 -1.019 1.00 0.00 H new ATOM 0 HE2 PHE A 66 0.815 4.519 -1.144 1.00 0.00 H new ATOM 0 HZ PHE A 66 -1.182 3.091 -0.976 1.00 0.00 H new ATOM 1023 N PRO A 67 -4.231 9.713 -0.021 1.00 0.00 N ATOM 1024 CA PRO A 67 -5.634 9.630 0.399 1.00 0.00 C ATOM 1025 C PRO A 67 -6.316 8.364 -0.109 1.00 0.00 C ATOM 1026 O PRO A 67 -6.016 7.881 -1.200 1.00 0.00 O ATOM 1027 CB PRO A 67 -6.268 10.870 -0.235 1.00 0.00 C ATOM 1028 CG PRO A 67 -5.406 11.178 -1.410 1.00 0.00 C ATOM 1029 CD PRO A 67 -4.011 10.774 -1.019 1.00 0.00 C ATOM 0 HA PRO A 67 -5.734 9.591 1.484 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -7.297 10.677 -0.539 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -6.294 11.704 0.466 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -5.738 10.630 -2.292 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -5.450 12.238 -1.659 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -3.443 10.409 -1.875 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -3.453 11.611 -0.600 1.00 0.00 H new ATOM 1037 N ALA A 68 -7.235 7.832 0.690 1.00 0.00 N ATOM 1038 CA ALA A 68 -7.962 6.624 0.321 1.00 0.00 C ATOM 1039 C ALA A 68 -9.018 6.921 -0.738 1.00 0.00 C ATOM 1040 O ALA A 68 -9.361 6.058 -1.546 1.00 0.00 O ATOM 1041 CB ALA A 68 -8.604 5.997 1.549 1.00 0.00 C ATOM 0 H ALA A 68 -7.494 8.219 1.598 1.00 0.00 H new ATOM 0 HA ALA A 68 -7.249 5.916 -0.103 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -9.143 5.096 1.258 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -7.830 5.739 2.272 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -9.299 6.706 1.998 1.00 0.00 H new ATOM 1047 N SER A 69 -9.533 8.147 -0.725 1.00 0.00 N ATOM 1048 CA SER A 69 -10.555 8.557 -1.682 1.00 0.00 C ATOM 1049 C SER A 69 -9.986 8.606 -3.096 1.00 0.00 C ATOM 1050 O SER A 69 -10.714 8.840 -4.062 1.00 0.00 O ATOM 1051 CB SER A 69 -11.122 9.925 -1.299 1.00 0.00 C ATOM 1052 OG SER A 69 -11.978 9.827 -0.173 1.00 0.00 O ATOM 0 H SER A 69 -9.260 8.873 -0.063 1.00 0.00 H new ATOM 0 HA SER A 69 -11.358 7.820 -1.658 1.00 0.00 H new ATOM 0 HB2 SER A 69 -10.305 10.612 -1.079 1.00 0.00 H new ATOM 0 HB3 SER A 69 -11.672 10.343 -2.142 1.00 0.00 H new ATOM 0 HG SER A 69 -12.326 10.715 0.052 1.00 0.00 H new ATOM 1058 N TYR A 70 -8.682 8.385 -3.211 1.00 0.00 N ATOM 1059 CA TYR A 70 -8.013 8.406 -4.506 1.00 0.00 C ATOM 1060 C TYR A 70 -7.618 6.998 -4.939 1.00 0.00 C ATOM 1061 O TYR A 70 -7.469 6.719 -6.128 1.00 0.00 O ATOM 1062 CB TYR A 70 -6.775 9.302 -4.451 1.00 0.00 C ATOM 1063 CG TYR A 70 -7.096 10.770 -4.281 1.00 0.00 C ATOM 1064 CD1 TYR A 70 -7.837 11.219 -3.195 1.00 0.00 C ATOM 1065 CD2 TYR A 70 -6.658 11.708 -5.209 1.00 0.00 C ATOM 1066 CE1 TYR A 70 -8.133 12.559 -3.038 1.00 0.00 C ATOM 1067 CE2 TYR A 70 -6.949 13.050 -5.058 1.00 0.00 C ATOM 1068 CZ TYR A 70 -7.687 13.470 -3.971 1.00 0.00 C ATOM 1069 OH TYR A 70 -7.978 14.807 -3.817 1.00 0.00 O ATOM 0 H TYR A 70 -8.066 8.189 -2.422 1.00 0.00 H new ATOM 0 HA TYR A 70 -8.711 8.809 -5.240 1.00 0.00 H new ATOM 0 HB2 TYR A 70 -6.140 8.980 -3.626 1.00 0.00 H new ATOM 0 HB3 TYR A 70 -6.199 9.168 -5.367 1.00 0.00 H new ATOM 0 HD1 TYR A 70 -8.188 10.508 -2.461 1.00 0.00 H new ATOM 0 HD2 TYR A 70 -6.081 11.382 -6.062 1.00 0.00 H new ATOM 0 HE1 TYR A 70 -8.711 12.891 -2.188 1.00 0.00 H new ATOM 0 HE2 TYR A 70 -6.601 13.766 -5.787 1.00 0.00 H new ATOM 0 HH TYR A 70 -7.589 15.314 -4.560 1.00 0.00 H new ATOM 1079 N VAL A 71 -7.447 6.112 -3.962 1.00 0.00 N ATOM 1080 CA VAL A 71 -7.070 4.732 -4.240 1.00 0.00 C ATOM 1081 C VAL A 71 -8.146 3.761 -3.764 1.00 0.00 C ATOM 1082 O VAL A 71 -8.968 4.100 -2.914 1.00 0.00 O ATOM 1083 CB VAL A 71 -5.733 4.369 -3.565 1.00 0.00 C ATOM 1084 CG1 VAL A 71 -4.641 5.341 -3.985 1.00 0.00 C ATOM 1085 CG2 VAL A 71 -5.888 4.350 -2.052 1.00 0.00 C ATOM 0 H VAL A 71 -7.564 6.326 -2.972 1.00 0.00 H new ATOM 0 HA VAL A 71 -6.959 4.646 -5.321 1.00 0.00 H new ATOM 0 HB VAL A 71 -5.442 3.370 -3.890 1.00 0.00 H new ATOM 0 HG11 VAL A 71 -3.705 5.069 -3.498 1.00 0.00 H new ATOM 0 HG12 VAL A 71 -4.513 5.299 -5.067 1.00 0.00 H new ATOM 0 HG13 VAL A 71 -4.922 6.353 -3.691 1.00 0.00 H new ATOM 0 HG21 VAL A 71 -4.934 4.092 -1.592 1.00 0.00 H new ATOM 0 HG22 VAL A 71 -6.203 5.334 -1.706 1.00 0.00 H new ATOM 0 HG23 VAL A 71 -6.638 3.610 -1.772 1.00 0.00 H new ATOM 1095 N GLN A 72 -8.134 2.554 -4.320 1.00 0.00 N ATOM 1096 CA GLN A 72 -9.109 1.535 -3.952 1.00 0.00 C ATOM 1097 C GLN A 72 -8.449 0.409 -3.165 1.00 0.00 C ATOM 1098 O GLN A 72 -7.503 -0.221 -3.637 1.00 0.00 O ATOM 1099 CB GLN A 72 -9.784 0.971 -5.204 1.00 0.00 C ATOM 1100 CG GLN A 72 -10.645 -0.253 -4.932 1.00 0.00 C ATOM 1101 CD GLN A 72 -11.956 0.096 -4.254 1.00 0.00 C ATOM 1102 OE1 GLN A 72 -12.303 -0.473 -3.219 1.00 0.00 O ATOM 1103 NE2 GLN A 72 -12.693 1.035 -4.836 1.00 0.00 N ATOM 0 H GLN A 72 -7.460 2.258 -5.026 1.00 0.00 H new ATOM 0 HA GLN A 72 -9.864 2.001 -3.319 1.00 0.00 H new ATOM 0 HB2 GLN A 72 -10.403 1.747 -5.654 1.00 0.00 H new ATOM 0 HB3 GLN A 72 -9.018 0.711 -5.934 1.00 0.00 H new ATOM 0 HG2 GLN A 72 -10.851 -0.764 -5.872 1.00 0.00 H new ATOM 0 HG3 GLN A 72 -10.090 -0.951 -4.305 1.00 0.00 H new ATOM 0 HE21 GLN A 72 -12.367 1.481 -5.694 1.00 0.00 H new ATOM 0 HE22 GLN A 72 -13.585 1.310 -4.425 1.00 0.00 H new ATOM 1112 N VAL A 73 -8.954 0.159 -1.961 1.00 0.00 N ATOM 1113 CA VAL A 73 -8.415 -0.892 -1.107 1.00 0.00 C ATOM 1114 C VAL A 73 -9.050 -2.241 -1.428 1.00 0.00 C ATOM 1115 O VAL A 73 -10.264 -2.408 -1.321 1.00 0.00 O ATOM 1116 CB VAL A 73 -8.637 -0.574 0.383 1.00 0.00 C ATOM 1117 CG1 VAL A 73 -8.082 -1.690 1.257 1.00 0.00 C ATOM 1118 CG2 VAL A 73 -8.004 0.761 0.743 1.00 0.00 C ATOM 0 H VAL A 73 -9.737 0.671 -1.555 1.00 0.00 H new ATOM 0 HA VAL A 73 -7.344 -0.942 -1.304 1.00 0.00 H new ATOM 0 HB VAL A 73 -9.709 -0.502 0.565 1.00 0.00 H new ATOM 0 HG11 VAL A 73 -8.248 -1.447 2.306 1.00 0.00 H new ATOM 0 HG12 VAL A 73 -8.587 -2.626 1.017 1.00 0.00 H new ATOM 0 HG13 VAL A 73 -7.013 -1.797 1.075 1.00 0.00 H new ATOM 0 HG21 VAL A 73 -8.171 0.970 1.800 1.00 0.00 H new ATOM 0 HG22 VAL A 73 -6.933 0.721 0.546 1.00 0.00 H new ATOM 0 HG23 VAL A 73 -8.454 1.551 0.142 1.00 0.00 H new ATOM 1128 N SER A 74 -8.219 -3.200 -1.822 1.00 0.00 N ATOM 1129 CA SER A 74 -8.699 -4.534 -2.161 1.00 0.00 C ATOM 1130 C SER A 74 -8.529 -5.490 -0.984 1.00 0.00 C ATOM 1131 O SER A 74 -9.307 -6.429 -0.816 1.00 0.00 O ATOM 1132 CB SER A 74 -7.949 -5.074 -3.382 1.00 0.00 C ATOM 1133 OG SER A 74 -8.702 -6.078 -4.039 1.00 0.00 O ATOM 0 H SER A 74 -7.211 -3.078 -1.914 1.00 0.00 H new ATOM 0 HA SER A 74 -9.761 -4.461 -2.397 1.00 0.00 H new ATOM 0 HB2 SER A 74 -7.741 -4.259 -4.075 1.00 0.00 H new ATOM 0 HB3 SER A 74 -6.987 -5.481 -3.071 1.00 0.00 H new ATOM 0 HG SER A 74 -8.203 -6.406 -4.816 1.00 0.00 H new ATOM 1139 N ARG A 75 -7.507 -5.241 -0.172 1.00 0.00 N ATOM 1140 CA ARG A 75 -7.233 -6.079 0.989 1.00 0.00 C ATOM 1141 C ARG A 75 -6.449 -5.305 2.046 1.00 0.00 C ATOM 1142 O ARG A 75 -5.263 -5.028 1.872 1.00 0.00 O ATOM 1143 CB ARG A 75 -6.453 -7.327 0.572 1.00 0.00 C ATOM 1144 CG ARG A 75 -6.279 -8.339 1.692 1.00 0.00 C ATOM 1145 CD ARG A 75 -5.745 -9.663 1.170 1.00 0.00 C ATOM 1146 NE ARG A 75 -6.817 -10.549 0.724 1.00 0.00 N ATOM 1147 CZ ARG A 75 -7.665 -11.150 1.552 1.00 0.00 C ATOM 1148 NH1 ARG A 75 -7.566 -10.962 2.860 1.00 0.00 N ATOM 1149 NH2 ARG A 75 -8.616 -11.941 1.070 1.00 0.00 N ATOM 0 H ARG A 75 -6.855 -4.466 -0.297 1.00 0.00 H new ATOM 0 HA ARG A 75 -8.187 -6.383 1.419 1.00 0.00 H new ATOM 0 HB2 ARG A 75 -6.968 -7.805 -0.261 1.00 0.00 H new ATOM 0 HB3 ARG A 75 -5.470 -7.026 0.209 1.00 0.00 H new ATOM 0 HG2 ARG A 75 -5.595 -7.940 2.441 1.00 0.00 H new ATOM 0 HG3 ARG A 75 -7.236 -8.502 2.188 1.00 0.00 H new ATOM 0 HD2 ARG A 75 -5.061 -9.477 0.342 1.00 0.00 H new ATOM 0 HD3 ARG A 75 -5.170 -10.156 1.954 1.00 0.00 H new ATOM 0 HE ARG A 75 -6.920 -10.715 -0.277 1.00 0.00 H new ATOM 0 HH11 ARG A 75 -6.837 -10.354 3.234 1.00 0.00 H new ATOM 0 HH12 ARG A 75 -8.219 -11.425 3.493 1.00 0.00 H new ATOM 0 HH21 ARG A 75 -8.696 -12.088 0.064 1.00 0.00 H new ATOM 0 HH22 ARG A 75 -9.267 -12.402 1.706 1.00 0.00 H new ATOM 1163 N GLU A 76 -7.121 -4.959 3.139 1.00 0.00 N ATOM 1164 CA GLU A 76 -6.487 -4.216 4.220 1.00 0.00 C ATOM 1165 C GLU A 76 -5.351 -5.023 4.842 1.00 0.00 C ATOM 1166 O GLU A 76 -5.330 -6.253 4.794 1.00 0.00 O ATOM 1167 CB GLU A 76 -7.517 -3.856 5.294 1.00 0.00 C ATOM 1168 CG GLU A 76 -8.558 -2.854 4.826 1.00 0.00 C ATOM 1169 CD GLU A 76 -9.771 -3.521 4.205 1.00 0.00 C ATOM 1170 OE1 GLU A 76 -9.763 -4.763 4.076 1.00 0.00 O ATOM 1171 OE2 GLU A 76 -10.728 -2.802 3.849 1.00 0.00 O ATOM 0 H GLU A 76 -8.104 -5.181 3.299 1.00 0.00 H new ATOM 0 HA GLU A 76 -6.072 -3.299 3.801 1.00 0.00 H new ATOM 0 HB2 GLU A 76 -8.021 -4.765 5.621 1.00 0.00 H new ATOM 0 HB3 GLU A 76 -6.998 -3.449 6.162 1.00 0.00 H new ATOM 0 HG2 GLU A 76 -8.876 -2.244 5.672 1.00 0.00 H new ATOM 0 HG3 GLU A 76 -8.107 -2.179 4.099 1.00 0.00 H new ATOM 1178 N PRO A 77 -4.380 -4.314 5.438 1.00 0.00 N ATOM 1179 CA PRO A 77 -3.221 -4.942 6.080 1.00 0.00 C ATOM 1180 C PRO A 77 -3.598 -5.686 7.357 1.00 0.00 C ATOM 1181 O PRO A 77 -4.623 -5.398 7.974 1.00 0.00 O ATOM 1182 CB PRO A 77 -2.308 -3.758 6.401 1.00 0.00 C ATOM 1183 CG PRO A 77 -3.225 -2.590 6.511 1.00 0.00 C ATOM 1184 CD PRO A 77 -4.339 -2.846 5.533 1.00 0.00 C ATOM 0 HA PRO A 77 -2.758 -5.693 5.440 1.00 0.00 H new ATOM 0 HB2 PRO A 77 -1.761 -3.921 7.330 1.00 0.00 H new ATOM 0 HB3 PRO A 77 -1.566 -3.606 5.617 1.00 0.00 H new ATOM 0 HG2 PRO A 77 -3.611 -2.491 7.525 1.00 0.00 H new ATOM 0 HG3 PRO A 77 -2.705 -1.662 6.276 1.00 0.00 H new ATOM 0 HD2 PRO A 77 -5.286 -2.440 5.888 1.00 0.00 H new ATOM 0 HD3 PRO A 77 -4.138 -2.386 4.565 1.00 0.00 H new