USER MOD reduce.3.24.130724 H: found=0, std=0, add=479, rem=0, adj=14 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 : amide:sc= -0.217 X(o=-0.22,f=-0.22) 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+ -140:sc= -0.164 (180deg=-1.39!) USER MOD Single : A 35 SER OG : rot 170:sc= 0.464 USER MOD Single : A 38 LYS NZ :NH3+ -114:sc= 0.00887 (180deg=-0.171) USER MOD Single : A 41 HIS : no HD1:sc= -0.206 X(o=-0.21,f=0.025) USER MOD Single : A 43 CYS SG : rot -107:sc= -0.909 USER MOD Single : A 47 LYS NZ :NH3+ -162:sc= -0.0414 (180deg=-0.354) USER MOD Single : A 49 ASN : amide:sc= -1.72 K(o=-1.7,f=-0.67) USER MOD Single : A 51 ASN : amide:sc= -0.492 X(o=-0.49,f=-0.057) 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 -159:sc= -0.926 USER MOD Single : A 63 GLN : amide:sc= 0 K(o=0,f=-1) 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= -1.81 K(o=-1.8,f=-11!) USER MOD Single : A 74 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 218 N TYR A 17 1.701 -7.791 2.660 1.00 0.00 N ATOM 219 CA TYR A 17 1.329 -6.398 2.442 1.00 0.00 C ATOM 220 C TYR A 17 -0.049 -6.297 1.795 1.00 0.00 C ATOM 221 O TYR A 17 -0.430 -7.140 0.984 1.00 0.00 O ATOM 222 CB TYR A 17 2.370 -5.703 1.562 1.00 0.00 C ATOM 223 CG TYR A 17 3.753 -5.673 2.170 1.00 0.00 C ATOM 224 CD1 TYR A 17 4.023 -4.899 3.293 1.00 0.00 C ATOM 225 CD2 TYR A 17 4.792 -6.416 1.623 1.00 0.00 C ATOM 226 CE1 TYR A 17 5.285 -4.867 3.853 1.00 0.00 C ATOM 227 CE2 TYR A 17 6.057 -6.391 2.177 1.00 0.00 C ATOM 228 CZ TYR A 17 6.299 -5.615 3.291 1.00 0.00 C ATOM 229 OH TYR A 17 7.559 -5.586 3.844 1.00 0.00 O ATOM 0 HA TYR A 17 1.292 -5.902 3.412 1.00 0.00 H new ATOM 0 HB2 TYR A 17 2.417 -6.211 0.599 1.00 0.00 H new ATOM 0 HB3 TYR A 17 2.045 -4.681 1.368 1.00 0.00 H new ATOM 0 HD1 TYR A 17 3.232 -4.312 3.735 1.00 0.00 H new ATOM 0 HD2 TYR A 17 4.607 -7.024 0.749 1.00 0.00 H new ATOM 0 HE1 TYR A 17 5.477 -4.260 4.726 1.00 0.00 H new ATOM 0 HE2 TYR A 17 6.853 -6.976 1.740 1.00 0.00 H new ATOM 0 HH TYR A 17 8.156 -6.169 3.329 1.00 0.00 H new ATOM 239 N GLY A 18 -0.792 -5.256 2.159 1.00 0.00 N ATOM 240 CA GLY A 18 -2.120 -5.063 1.606 1.00 0.00 C ATOM 241 C GLY A 18 -2.096 -4.853 0.105 1.00 0.00 C ATOM 242 O GLY A 18 -1.028 -4.795 -0.504 1.00 0.00 O ATOM 0 H GLY A 18 -0.498 -4.543 2.827 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -2.737 -5.931 1.839 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -2.588 -4.202 2.083 1.00 0.00 H new ATOM 246 N GLU A 19 -3.278 -4.740 -0.493 1.00 0.00 N ATOM 247 CA GLU A 19 -3.388 -4.538 -1.934 1.00 0.00 C ATOM 248 C GLU A 19 -4.342 -3.390 -2.251 1.00 0.00 C ATOM 249 O GLU A 19 -5.440 -3.311 -1.699 1.00 0.00 O ATOM 250 CB GLU A 19 -3.871 -5.820 -2.615 1.00 0.00 C ATOM 251 CG GLU A 19 -4.029 -5.687 -4.120 1.00 0.00 C ATOM 252 CD GLU A 19 -4.593 -6.941 -4.761 1.00 0.00 C ATOM 253 OE1 GLU A 19 -5.737 -7.312 -4.429 1.00 0.00 O ATOM 254 OE2 GLU A 19 -3.888 -7.550 -5.593 1.00 0.00 O ATOM 0 H GLU A 19 -4.172 -4.785 -0.003 1.00 0.00 H new ATOM 0 HA GLU A 19 -2.400 -4.282 -2.316 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -3.165 -6.623 -2.402 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -4.827 -6.113 -2.182 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -4.685 -4.845 -4.340 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -3.060 -5.461 -4.565 1.00 0.00 H new ATOM 261 N ALA A 20 -3.915 -2.502 -3.143 1.00 0.00 N ATOM 262 CA ALA A 20 -4.731 -1.360 -3.535 1.00 0.00 C ATOM 263 C ALA A 20 -4.557 -1.045 -5.017 1.00 0.00 C ATOM 264 O ALA A 20 -3.514 -1.330 -5.605 1.00 0.00 O ATOM 265 CB ALA A 20 -4.379 -0.145 -2.689 1.00 0.00 C ATOM 0 H ALA A 20 -3.008 -2.552 -3.608 1.00 0.00 H new ATOM 0 HA ALA A 20 -5.777 -1.616 -3.365 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -4.996 0.701 -2.992 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -4.561 -0.368 -1.638 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -3.327 0.104 -2.830 1.00 0.00 H new ATOM 271 N VAL A 21 -5.586 -0.452 -5.615 1.00 0.00 N ATOM 272 CA VAL A 21 -5.546 -0.097 -7.029 1.00 0.00 C ATOM 273 C VAL A 21 -5.876 1.377 -7.235 1.00 0.00 C ATOM 274 O VAL A 21 -6.941 1.847 -6.832 1.00 0.00 O ATOM 275 CB VAL A 21 -6.530 -0.951 -7.850 1.00 0.00 C ATOM 276 CG1 VAL A 21 -6.575 -0.474 -9.294 1.00 0.00 C ATOM 277 CG2 VAL A 21 -6.147 -2.422 -7.777 1.00 0.00 C ATOM 0 H VAL A 21 -6.456 -0.208 -5.143 1.00 0.00 H new ATOM 0 HA VAL A 21 -4.531 -0.291 -7.375 1.00 0.00 H new ATOM 0 HB VAL A 21 -7.527 -0.837 -7.424 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -7.275 -1.089 -9.859 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -6.900 0.566 -9.324 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -5.582 -0.557 -9.736 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -6.853 -3.011 -8.363 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -5.142 -2.557 -8.177 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -6.172 -2.753 -6.739 1.00 0.00 H new ATOM 287 N ALA A 22 -4.958 2.102 -7.864 1.00 0.00 N ATOM 288 CA ALA A 22 -5.152 3.523 -8.125 1.00 0.00 C ATOM 289 C ALA A 22 -6.375 3.756 -9.005 1.00 0.00 C ATOM 290 O ALA A 22 -6.494 3.177 -10.085 1.00 0.00 O ATOM 291 CB ALA A 22 -3.910 4.114 -8.776 1.00 0.00 C ATOM 0 H ALA A 22 -4.071 1.729 -8.203 1.00 0.00 H new ATOM 0 HA ALA A 22 -5.322 4.023 -7.172 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -4.069 5.176 -8.965 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -3.056 3.988 -8.111 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -3.715 3.603 -9.719 1.00 0.00 H new ATOM 297 N GLN A 23 -7.281 4.608 -8.536 1.00 0.00 N ATOM 298 CA GLN A 23 -8.497 4.916 -9.281 1.00 0.00 C ATOM 299 C GLN A 23 -8.386 6.274 -9.966 1.00 0.00 C ATOM 300 O GLN A 23 -8.827 6.446 -11.102 1.00 0.00 O ATOM 301 CB GLN A 23 -9.710 4.898 -8.349 1.00 0.00 C ATOM 302 CG GLN A 23 -10.150 3.500 -7.949 1.00 0.00 C ATOM 303 CD GLN A 23 -10.629 2.679 -9.131 1.00 0.00 C ATOM 304 OE1 GLN A 23 -11.597 3.041 -9.801 1.00 0.00 O ATOM 305 NE2 GLN A 23 -9.952 1.567 -9.393 1.00 0.00 N ATOM 0 H GLN A 23 -7.197 5.097 -7.645 1.00 0.00 H new ATOM 0 HA GLN A 23 -8.627 4.152 -10.048 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -9.475 5.467 -7.450 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -10.541 5.405 -8.839 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -9.319 2.985 -7.467 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -10.951 3.572 -7.213 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -9.156 1.306 -8.811 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -10.228 0.974 -10.176 1.00 0.00 H new ATOM 314 N TYR A 24 -7.794 7.236 -9.267 1.00 0.00 N ATOM 315 CA TYR A 24 -7.627 8.581 -9.806 1.00 0.00 C ATOM 316 C TYR A 24 -6.169 9.024 -9.725 1.00 0.00 C ATOM 317 O TYR A 24 -5.527 8.899 -8.681 1.00 0.00 O ATOM 318 CB TYR A 24 -8.516 9.569 -9.052 1.00 0.00 C ATOM 319 CG TYR A 24 -9.966 9.146 -8.978 1.00 0.00 C ATOM 320 CD1 TYR A 24 -10.386 8.195 -8.056 1.00 0.00 C ATOM 321 CD2 TYR A 24 -10.915 9.698 -9.830 1.00 0.00 C ATOM 322 CE1 TYR A 24 -11.709 7.806 -7.986 1.00 0.00 C ATOM 323 CE2 TYR A 24 -12.241 9.315 -9.766 1.00 0.00 C ATOM 324 CZ TYR A 24 -12.633 8.368 -8.842 1.00 0.00 C ATOM 325 OH TYR A 24 -13.952 7.983 -8.774 1.00 0.00 O ATOM 0 H TYR A 24 -7.422 7.110 -8.326 1.00 0.00 H new ATOM 0 HA TYR A 24 -7.924 8.564 -10.855 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -8.130 9.692 -8.040 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -8.455 10.543 -9.537 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -9.666 7.753 -7.383 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -10.611 10.439 -10.554 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -12.019 7.065 -7.264 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -12.966 9.754 -10.435 1.00 0.00 H new ATOM 0 HH TYR A 24 -14.471 8.475 -9.444 1.00 0.00 H new ATOM 335 N THR A 25 -5.651 9.544 -10.833 1.00 0.00 N ATOM 336 CA THR A 25 -4.270 10.006 -10.889 1.00 0.00 C ATOM 337 C THR A 25 -4.037 11.158 -9.917 1.00 0.00 C ATOM 338 O THR A 25 -4.730 12.174 -9.966 1.00 0.00 O ATOM 339 CB THR A 25 -3.887 10.462 -12.309 1.00 0.00 C ATOM 340 OG1 THR A 25 -4.190 9.430 -13.253 1.00 0.00 O ATOM 341 CG2 THR A 25 -2.408 10.808 -12.385 1.00 0.00 C ATOM 0 H THR A 25 -6.168 9.656 -11.705 1.00 0.00 H new ATOM 0 HA THR A 25 -3.642 9.161 -10.606 1.00 0.00 H new ATOM 0 HB THR A 25 -4.465 11.354 -12.549 1.00 0.00 H new ATOM 0 HG1 THR A 25 -3.945 9.728 -14.154 1.00 0.00 H new ATOM 0 HG21 THR A 25 -2.161 11.127 -13.397 1.00 0.00 H new ATOM 0 HG22 THR A 25 -2.187 11.614 -11.686 1.00 0.00 H new ATOM 0 HG23 THR A 25 -1.815 9.931 -12.126 1.00 0.00 H new ATOM 349 N PHE A 26 -3.057 10.992 -9.035 1.00 0.00 N ATOM 350 CA PHE A 26 -2.732 12.019 -8.051 1.00 0.00 C ATOM 351 C PHE A 26 -1.441 12.742 -8.425 1.00 0.00 C ATOM 352 O PHE A 26 -0.567 12.175 -9.082 1.00 0.00 O ATOM 353 CB PHE A 26 -2.597 11.397 -6.660 1.00 0.00 C ATOM 354 CG PHE A 26 -2.326 12.403 -5.578 1.00 0.00 C ATOM 355 CD1 PHE A 26 -1.033 12.822 -5.312 1.00 0.00 C ATOM 356 CD2 PHE A 26 -3.364 12.928 -4.826 1.00 0.00 C ATOM 357 CE1 PHE A 26 -0.780 13.749 -4.317 1.00 0.00 C ATOM 358 CE2 PHE A 26 -3.118 13.854 -3.830 1.00 0.00 C ATOM 359 CZ PHE A 26 -1.824 14.264 -3.575 1.00 0.00 C ATOM 0 H PHE A 26 -2.474 10.157 -8.981 1.00 0.00 H new ATOM 0 HA PHE A 26 -3.544 12.746 -8.039 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -3.513 10.857 -6.422 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -1.790 10.665 -6.675 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -0.213 12.420 -5.888 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -4.378 12.610 -5.020 1.00 0.00 H new ATOM 0 HE1 PHE A 26 0.233 14.069 -4.121 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -3.937 14.257 -3.252 1.00 0.00 H new ATOM 0 HZ PHE A 26 -1.629 14.986 -2.796 1.00 0.00 H new ATOM 369 N LYS A 27 -1.329 13.996 -8.002 1.00 0.00 N ATOM 370 CA LYS A 27 -0.145 14.798 -8.291 1.00 0.00 C ATOM 371 C LYS A 27 0.419 15.413 -7.015 1.00 0.00 C ATOM 372 O LYS A 27 -0.211 16.271 -6.396 1.00 0.00 O ATOM 373 CB LYS A 27 -0.485 15.902 -9.295 1.00 0.00 C ATOM 374 CG LYS A 27 0.685 16.818 -9.610 1.00 0.00 C ATOM 375 CD LYS A 27 0.247 18.017 -10.435 1.00 0.00 C ATOM 376 CE LYS A 27 -0.277 19.139 -9.553 1.00 0.00 C ATOM 377 NZ LYS A 27 -1.743 19.022 -9.320 1.00 0.00 N ATOM 0 H LYS A 27 -2.043 14.480 -7.458 1.00 0.00 H new ATOM 0 HA LYS A 27 0.611 14.143 -8.723 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -0.837 15.445 -10.220 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -1.308 16.499 -8.901 1.00 0.00 H new ATOM 0 HG2 LYS A 27 1.140 17.161 -8.681 1.00 0.00 H new ATOM 0 HG3 LYS A 27 1.449 16.261 -10.153 1.00 0.00 H new ATOM 0 HD2 LYS A 27 1.088 18.380 -11.026 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -0.529 17.713 -11.138 1.00 0.00 H new ATOM 0 HE2 LYS A 27 0.245 19.123 -8.596 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -0.059 20.100 -10.019 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -2.177 19.967 -9.355 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -2.165 18.420 -10.056 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -1.913 18.598 -8.386 1.00 0.00 H new ATOM 391 N GLY A 28 1.611 14.972 -6.627 1.00 0.00 N ATOM 392 CA GLY A 28 2.241 15.491 -5.427 1.00 0.00 C ATOM 393 C GLY A 28 3.735 15.682 -5.592 1.00 0.00 C ATOM 394 O GLY A 28 4.427 14.805 -6.111 1.00 0.00 O ATOM 0 H GLY A 28 2.152 14.264 -7.123 1.00 0.00 H new ATOM 0 HA2 GLY A 28 1.783 16.444 -5.163 1.00 0.00 H new ATOM 0 HA3 GLY A 28 2.055 14.808 -4.598 1.00 0.00 H new ATOM 398 N ASP A 29 4.235 16.831 -5.153 1.00 0.00 N ATOM 399 CA ASP A 29 5.659 17.135 -5.255 1.00 0.00 C ATOM 400 C ASP A 29 6.369 16.860 -3.934 1.00 0.00 C ATOM 401 O ASP A 29 7.515 16.404 -3.916 1.00 0.00 O ATOM 402 CB ASP A 29 5.863 18.595 -5.663 1.00 0.00 C ATOM 403 CG ASP A 29 7.278 18.872 -6.132 1.00 0.00 C ATOM 404 OD1 ASP A 29 8.217 18.652 -5.340 1.00 0.00 O ATOM 405 OD2 ASP A 29 7.444 19.313 -7.289 1.00 0.00 O ATOM 0 H ASP A 29 3.676 17.568 -4.723 1.00 0.00 H new ATOM 0 HA ASP A 29 6.089 16.489 -6.020 1.00 0.00 H new ATOM 0 HB2 ASP A 29 5.163 18.848 -6.459 1.00 0.00 H new ATOM 0 HB3 ASP A 29 5.630 19.242 -4.817 1.00 0.00 H new ATOM 410 N LEU A 30 5.685 17.138 -2.830 1.00 0.00 N ATOM 411 CA LEU A 30 6.251 16.921 -1.504 1.00 0.00 C ATOM 412 C LEU A 30 6.590 15.449 -1.290 1.00 0.00 C ATOM 413 O LEU A 30 5.849 14.564 -1.717 1.00 0.00 O ATOM 414 CB LEU A 30 5.272 17.393 -0.426 1.00 0.00 C ATOM 415 CG LEU A 30 4.727 18.812 -0.590 1.00 0.00 C ATOM 416 CD1 LEU A 30 3.447 18.988 0.212 1.00 0.00 C ATOM 417 CD2 LEU A 30 5.770 19.835 -0.164 1.00 0.00 C ATOM 0 H LEU A 30 4.737 17.514 -2.827 1.00 0.00 H new ATOM 0 HA LEU A 30 7.171 17.501 -1.430 1.00 0.00 H new ATOM 0 HB2 LEU A 30 4.429 16.702 -0.401 1.00 0.00 H new ATOM 0 HB3 LEU A 30 5.768 17.325 0.542 1.00 0.00 H new ATOM 0 HG LEU A 30 4.497 18.973 -1.643 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.074 20.004 0.083 1.00 0.00 H new ATOM 0 HD12 LEU A 30 2.697 18.279 -0.139 1.00 0.00 H new ATOM 0 HD13 LEU A 30 3.651 18.808 1.267 1.00 0.00 H new ATOM 0 HD21 LEU A 30 5.366 20.840 -0.287 1.00 0.00 H new ATOM 0 HD22 LEU A 30 6.031 19.675 0.882 1.00 0.00 H new ATOM 0 HD23 LEU A 30 6.661 19.724 -0.781 1.00 0.00 H new ATOM 429 N GLU A 31 7.712 15.196 -0.624 1.00 0.00 N ATOM 430 CA GLU A 31 8.148 13.831 -0.353 1.00 0.00 C ATOM 431 C GLU A 31 6.985 12.980 0.150 1.00 0.00 C ATOM 432 O GLU A 31 6.679 11.931 -0.418 1.00 0.00 O ATOM 433 CB GLU A 31 9.278 13.829 0.678 1.00 0.00 C ATOM 434 CG GLU A 31 9.870 12.452 0.929 1.00 0.00 C ATOM 435 CD GLU A 31 10.956 12.468 1.987 1.00 0.00 C ATOM 436 OE1 GLU A 31 10.764 13.138 3.023 1.00 0.00 O ATOM 437 OE2 GLU A 31 11.997 11.810 1.779 1.00 0.00 O ATOM 0 H GLU A 31 8.335 15.918 -0.262 1.00 0.00 H new ATOM 0 HA GLU A 31 8.515 13.401 -1.285 1.00 0.00 H new ATOM 0 HB2 GLU A 31 10.068 14.499 0.340 1.00 0.00 H new ATOM 0 HB3 GLU A 31 8.901 14.230 1.619 1.00 0.00 H new ATOM 0 HG2 GLU A 31 9.077 11.771 1.238 1.00 0.00 H new ATOM 0 HG3 GLU A 31 10.281 12.062 -0.002 1.00 0.00 H new ATOM 444 N VAL A 32 6.343 13.438 1.219 1.00 0.00 N ATOM 445 CA VAL A 32 5.214 12.718 1.798 1.00 0.00 C ATOM 446 C VAL A 32 4.136 12.454 0.754 1.00 0.00 C ATOM 447 O VAL A 32 3.566 11.365 0.699 1.00 0.00 O ATOM 448 CB VAL A 32 4.594 13.500 2.972 1.00 0.00 C ATOM 449 CG1 VAL A 32 5.597 13.645 4.107 1.00 0.00 C ATOM 450 CG2 VAL A 32 4.103 14.862 2.506 1.00 0.00 C ATOM 0 H VAL A 32 6.584 14.303 1.702 1.00 0.00 H new ATOM 0 HA VAL A 32 5.600 11.767 2.166 1.00 0.00 H new ATOM 0 HB VAL A 32 3.737 12.939 3.346 1.00 0.00 H new ATOM 0 HG11 VAL A 32 5.141 14.200 4.927 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.894 12.657 4.459 1.00 0.00 H new ATOM 0 HG13 VAL A 32 6.476 14.182 3.750 1.00 0.00 H new ATOM 0 HG21 VAL A 32 3.668 15.400 3.349 1.00 0.00 H new ATOM 0 HG22 VAL A 32 4.940 15.433 2.104 1.00 0.00 H new ATOM 0 HG23 VAL A 32 3.348 14.731 1.731 1.00 0.00 H new ATOM 460 N GLU A 33 3.862 13.457 -0.075 1.00 0.00 N ATOM 461 CA GLU A 33 2.852 13.332 -1.119 1.00 0.00 C ATOM 462 C GLU A 33 3.325 12.390 -2.222 1.00 0.00 C ATOM 463 O GLU A 33 4.052 12.795 -3.130 1.00 0.00 O ATOM 464 CB GLU A 33 2.524 14.705 -1.710 1.00 0.00 C ATOM 465 CG GLU A 33 1.701 15.585 -0.785 1.00 0.00 C ATOM 466 CD GLU A 33 0.885 16.620 -1.537 1.00 0.00 C ATOM 467 OE1 GLU A 33 1.492 17.549 -2.111 1.00 0.00 O ATOM 468 OE2 GLU A 33 -0.357 16.501 -1.553 1.00 0.00 O ATOM 0 H GLU A 33 4.326 14.365 -0.043 1.00 0.00 H new ATOM 0 HA GLU A 33 1.951 12.914 -0.670 1.00 0.00 H new ATOM 0 HB2 GLU A 33 3.454 15.218 -1.953 1.00 0.00 H new ATOM 0 HB3 GLU A 33 1.981 14.568 -2.645 1.00 0.00 H new ATOM 0 HG2 GLU A 33 1.032 14.959 -0.195 1.00 0.00 H new ATOM 0 HG3 GLU A 33 2.365 16.091 -0.084 1.00 0.00 H new ATOM 475 N LEU A 34 2.907 11.133 -2.137 1.00 0.00 N ATOM 476 CA LEU A 34 3.286 10.131 -3.128 1.00 0.00 C ATOM 477 C LEU A 34 2.342 10.166 -4.326 1.00 0.00 C ATOM 478 O LEU A 34 1.122 10.145 -4.168 1.00 0.00 O ATOM 479 CB LEU A 34 3.282 8.736 -2.500 1.00 0.00 C ATOM 480 CG LEU A 34 3.349 7.561 -3.476 1.00 0.00 C ATOM 481 CD1 LEU A 34 4.773 7.359 -3.969 1.00 0.00 C ATOM 482 CD2 LEU A 34 2.825 6.292 -2.819 1.00 0.00 C ATOM 0 H LEU A 34 2.305 10.782 -1.392 1.00 0.00 H new ATOM 0 HA LEU A 34 4.293 10.362 -3.476 1.00 0.00 H new ATOM 0 HB2 LEU A 34 4.129 8.664 -1.817 1.00 0.00 H new ATOM 0 HB3 LEU A 34 2.378 8.632 -1.899 1.00 0.00 H new ATOM 0 HG LEU A 34 2.717 7.789 -4.335 1.00 0.00 H new ATOM 0 HD11 LEU A 34 4.802 6.519 -4.663 1.00 0.00 H new ATOM 0 HD12 LEU A 34 5.113 8.261 -4.477 1.00 0.00 H new ATOM 0 HD13 LEU A 34 5.426 7.152 -3.121 1.00 0.00 H new ATOM 0 HD21 LEU A 34 2.880 5.466 -3.528 1.00 0.00 H new ATOM 0 HD22 LEU A 34 3.430 6.059 -1.943 1.00 0.00 H new ATOM 0 HD23 LEU A 34 1.789 6.441 -2.515 1.00 0.00 H new ATOM 494 N SER A 35 2.917 10.216 -5.523 1.00 0.00 N ATOM 495 CA SER A 35 2.127 10.254 -6.749 1.00 0.00 C ATOM 496 C SER A 35 2.015 8.863 -7.367 1.00 0.00 C ATOM 497 O SER A 35 2.880 8.010 -7.165 1.00 0.00 O ATOM 498 CB SER A 35 2.753 11.223 -7.754 1.00 0.00 C ATOM 499 OG SER A 35 3.053 12.466 -7.145 1.00 0.00 O ATOM 0 H SER A 35 3.926 10.231 -5.671 1.00 0.00 H new ATOM 0 HA SER A 35 1.125 10.601 -6.496 1.00 0.00 H new ATOM 0 HB2 SER A 35 3.663 10.787 -8.166 1.00 0.00 H new ATOM 0 HB3 SER A 35 2.069 11.379 -8.588 1.00 0.00 H new ATOM 0 HG SER A 35 3.594 13.008 -7.757 1.00 0.00 H new ATOM 505 N PHE A 36 0.944 8.643 -8.121 1.00 0.00 N ATOM 506 CA PHE A 36 0.717 7.356 -8.770 1.00 0.00 C ATOM 507 C PHE A 36 -0.291 7.490 -9.907 1.00 0.00 C ATOM 508 O PHE A 36 -1.147 8.375 -9.891 1.00 0.00 O ATOM 509 CB PHE A 36 0.219 6.329 -7.751 1.00 0.00 C ATOM 510 CG PHE A 36 -0.933 6.817 -6.921 1.00 0.00 C ATOM 511 CD1 PHE A 36 -2.220 6.821 -7.434 1.00 0.00 C ATOM 512 CD2 PHE A 36 -0.730 7.273 -5.629 1.00 0.00 C ATOM 513 CE1 PHE A 36 -3.284 7.269 -6.673 1.00 0.00 C ATOM 514 CE2 PHE A 36 -1.789 7.722 -4.863 1.00 0.00 C ATOM 515 CZ PHE A 36 -3.067 7.722 -5.386 1.00 0.00 C ATOM 0 H PHE A 36 0.219 9.338 -8.298 1.00 0.00 H new ATOM 0 HA PHE A 36 1.665 7.015 -9.187 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -0.081 5.423 -8.278 1.00 0.00 H new ATOM 0 HB3 PHE A 36 1.042 6.056 -7.091 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -2.394 6.470 -8.440 1.00 0.00 H new ATOM 0 HD2 PHE A 36 0.268 7.278 -5.215 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -4.283 7.265 -7.084 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -1.617 8.073 -3.856 1.00 0.00 H new ATOM 0 HZ PHE A 36 -3.895 8.075 -4.790 1.00 0.00 H new ATOM 525 N ARG A 37 -0.183 6.606 -10.893 1.00 0.00 N ATOM 526 CA ARG A 37 -1.083 6.626 -12.040 1.00 0.00 C ATOM 527 C ARG A 37 -2.095 5.487 -11.956 1.00 0.00 C ATOM 528 O ARG A 37 -1.743 4.348 -11.648 1.00 0.00 O ATOM 529 CB ARG A 37 -0.287 6.519 -13.342 1.00 0.00 C ATOM 530 CG ARG A 37 0.200 7.860 -13.869 1.00 0.00 C ATOM 531 CD ARG A 37 -0.843 8.523 -14.755 1.00 0.00 C ATOM 532 NE ARG A 37 -0.497 9.908 -15.064 1.00 0.00 N ATOM 533 CZ ARG A 37 -0.996 10.576 -16.098 1.00 0.00 C ATOM 534 NH1 ARG A 37 -1.856 9.989 -16.918 1.00 0.00 N ATOM 535 NH2 ARG A 37 -0.632 11.834 -16.314 1.00 0.00 N ATOM 0 H ARG A 37 0.519 5.867 -10.921 1.00 0.00 H new ATOM 0 HA ARG A 37 -1.624 7.572 -12.029 1.00 0.00 H new ATOM 0 HB2 ARG A 37 0.572 5.868 -13.181 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -0.909 6.044 -14.101 1.00 0.00 H new ATOM 0 HG2 ARG A 37 0.438 8.516 -13.032 1.00 0.00 H new ATOM 0 HG3 ARG A 37 1.121 7.717 -14.434 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -0.943 7.959 -15.682 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -1.813 8.494 -14.258 1.00 0.00 H new ATOM 0 HE ARG A 37 0.163 10.388 -14.453 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -2.136 9.022 -16.756 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -2.238 10.504 -17.711 1.00 0.00 H new ATOM 0 HH21 ARG A 37 0.031 12.288 -15.686 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -1.015 12.347 -17.108 1.00 0.00 H new ATOM 549 N LYS A 38 -3.356 5.802 -12.231 1.00 0.00 N ATOM 550 CA LYS A 38 -4.422 4.808 -12.188 1.00 0.00 C ATOM 551 C LYS A 38 -3.921 3.453 -12.681 1.00 0.00 C ATOM 552 O LYS A 38 -3.028 3.380 -13.524 1.00 0.00 O ATOM 553 CB LYS A 38 -5.609 5.264 -13.038 1.00 0.00 C ATOM 554 CG LYS A 38 -6.710 4.224 -13.155 1.00 0.00 C ATOM 555 CD LYS A 38 -7.608 4.494 -14.350 1.00 0.00 C ATOM 556 CE LYS A 38 -8.755 5.424 -13.987 1.00 0.00 C ATOM 557 NZ LYS A 38 -8.383 6.856 -14.160 1.00 0.00 N ATOM 0 H LYS A 38 -3.665 6.740 -12.487 1.00 0.00 H new ATOM 0 HA LYS A 38 -4.745 4.703 -11.152 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -6.025 6.174 -12.607 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -5.253 5.518 -14.037 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -6.267 3.233 -13.249 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -7.307 4.221 -12.243 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -7.021 4.936 -15.155 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -8.007 3.552 -14.727 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -9.619 5.195 -14.610 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -9.052 5.248 -12.953 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -8.370 7.326 -13.232 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -7.440 6.920 -14.593 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -9.079 7.324 -14.775 1.00 0.00 H new ATOM 571 N GLY A 39 -4.504 2.383 -12.150 1.00 0.00 N ATOM 572 CA GLY A 39 -4.105 1.046 -12.550 1.00 0.00 C ATOM 573 C GLY A 39 -2.934 0.525 -11.742 1.00 0.00 C ATOM 574 O GLY A 39 -2.947 -0.617 -11.284 1.00 0.00 O ATOM 0 H GLY A 39 -5.245 2.418 -11.450 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -4.951 0.368 -12.436 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -3.840 1.050 -13.607 1.00 0.00 H new ATOM 578 N GLU A 40 -1.917 1.364 -11.567 1.00 0.00 N ATOM 579 CA GLU A 40 -0.731 0.979 -10.811 1.00 0.00 C ATOM 580 C GLU A 40 -1.117 0.223 -9.542 1.00 0.00 C ATOM 581 O GLU A 40 -2.224 0.379 -9.025 1.00 0.00 O ATOM 582 CB GLU A 40 0.094 2.216 -10.449 1.00 0.00 C ATOM 583 CG GLU A 40 0.917 2.757 -11.605 1.00 0.00 C ATOM 584 CD GLU A 40 2.144 3.519 -11.142 1.00 0.00 C ATOM 585 OE1 GLU A 40 2.006 4.383 -10.252 1.00 0.00 O ATOM 586 OE2 GLU A 40 3.244 3.249 -11.669 1.00 0.00 O ATOM 0 H GLU A 40 -1.891 2.314 -11.938 1.00 0.00 H new ATOM 0 HA GLU A 40 -0.130 0.320 -11.438 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -0.577 2.998 -10.094 1.00 0.00 H new ATOM 0 HB3 GLU A 40 0.761 1.969 -9.623 1.00 0.00 H new ATOM 0 HG2 GLU A 40 1.227 1.930 -12.244 1.00 0.00 H new ATOM 0 HG3 GLU A 40 0.295 3.413 -12.213 1.00 0.00 H new ATOM 593 N HIS A 41 -0.196 -0.598 -9.047 1.00 0.00 N ATOM 594 CA HIS A 41 -0.438 -1.379 -7.839 1.00 0.00 C ATOM 595 C HIS A 41 0.473 -0.922 -6.704 1.00 0.00 C ATOM 596 O HIS A 41 1.668 -1.219 -6.697 1.00 0.00 O ATOM 597 CB HIS A 41 -0.220 -2.866 -8.116 1.00 0.00 C ATOM 598 CG HIS A 41 -1.447 -3.572 -8.605 1.00 0.00 C ATOM 599 ND1 HIS A 41 -1.968 -4.690 -7.989 1.00 0.00 N ATOM 600 CD2 HIS A 41 -2.259 -3.310 -9.655 1.00 0.00 C ATOM 601 CE1 HIS A 41 -3.046 -5.087 -8.642 1.00 0.00 C ATOM 602 NE2 HIS A 41 -3.245 -4.266 -9.657 1.00 0.00 N ATOM 0 H HIS A 41 0.724 -0.740 -9.464 1.00 0.00 H new ATOM 0 HA HIS A 41 -1.473 -1.221 -7.536 1.00 0.00 H new ATOM 0 HB2 HIS A 41 0.572 -2.977 -8.857 1.00 0.00 H new ATOM 0 HB3 HIS A 41 0.128 -3.350 -7.203 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -2.152 -2.499 -10.361 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -3.660 -5.938 -8.389 1.00 0.00 H new ATOM 0 HE2 HIS A 41 -4.007 -4.331 -10.332 1.00 0.00 H new ATOM 611 N ILE A 42 -0.099 -0.198 -5.748 1.00 0.00 N ATOM 612 CA ILE A 42 0.662 0.300 -4.609 1.00 0.00 C ATOM 613 C ILE A 42 0.651 -0.702 -3.460 1.00 0.00 C ATOM 614 O ILE A 42 -0.410 -1.155 -3.028 1.00 0.00 O ATOM 615 CB ILE A 42 0.107 1.646 -4.106 1.00 0.00 C ATOM 616 CG1 ILE A 42 0.065 2.663 -5.248 1.00 0.00 C ATOM 617 CG2 ILE A 42 0.951 2.169 -2.954 1.00 0.00 C ATOM 618 CD1 ILE A 42 -0.964 3.754 -5.048 1.00 0.00 C ATOM 0 H ILE A 42 -1.087 0.057 -5.740 1.00 0.00 H new ATOM 0 HA ILE A 42 1.686 0.444 -4.953 1.00 0.00 H new ATOM 0 HB ILE A 42 -0.910 1.492 -3.745 1.00 0.00 H new ATOM 0 HG12 ILE A 42 1.050 3.118 -5.355 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -0.147 2.141 -6.181 1.00 0.00 H new ATOM 0 HG21 ILE A 42 0.546 3.121 -2.609 1.00 0.00 H new ATOM 0 HG22 ILE A 42 0.935 1.450 -2.135 1.00 0.00 H new ATOM 0 HG23 ILE A 42 1.978 2.312 -3.291 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -0.938 4.439 -5.896 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -1.956 3.309 -4.972 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -0.741 4.302 -4.132 1.00 0.00 H new ATOM 630 N CYS A 43 1.837 -1.044 -2.970 1.00 0.00 N ATOM 631 CA CYS A 43 1.964 -1.993 -1.869 1.00 0.00 C ATOM 632 C CYS A 43 1.765 -1.299 -0.526 1.00 0.00 C ATOM 633 O CYS A 43 2.582 -0.474 -0.113 1.00 0.00 O ATOM 634 CB CYS A 43 3.335 -2.669 -1.908 1.00 0.00 C ATOM 635 SG CYS A 43 3.348 -4.351 -1.242 1.00 0.00 S ATOM 0 H CYS A 43 2.724 -0.679 -3.317 1.00 0.00 H new ATOM 0 HA CYS A 43 1.189 -2.750 -1.984 1.00 0.00 H new ATOM 0 HB2 CYS A 43 3.686 -2.695 -2.940 1.00 0.00 H new ATOM 0 HB3 CYS A 43 4.044 -2.061 -1.346 1.00 0.00 H new ATOM 0 HG CYS A 43 3.942 -4.355 -0.086 1.00 0.00 H new ATOM 641 N LEU A 44 0.673 -1.635 0.152 1.00 0.00 N ATOM 642 CA LEU A 44 0.364 -1.042 1.448 1.00 0.00 C ATOM 643 C LEU A 44 1.273 -1.607 2.535 1.00 0.00 C ATOM 644 O LEU A 44 1.135 -2.763 2.934 1.00 0.00 O ATOM 645 CB LEU A 44 -1.101 -1.294 1.811 1.00 0.00 C ATOM 646 CG LEU A 44 -2.133 -0.877 0.763 1.00 0.00 C ATOM 647 CD1 LEU A 44 -3.504 -1.432 1.114 1.00 0.00 C ATOM 648 CD2 LEU A 44 -2.185 0.639 0.640 1.00 0.00 C ATOM 0 H LEU A 44 -0.013 -2.315 -0.175 1.00 0.00 H new ATOM 0 HA LEU A 44 0.535 0.032 1.378 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -1.227 -2.358 2.013 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -1.321 -0.766 2.739 1.00 0.00 H new ATOM 0 HG LEU A 44 -1.832 -1.290 -0.200 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -4.226 -1.125 0.357 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -3.457 -2.520 1.151 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -3.813 -1.049 2.087 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -2.925 0.918 -0.110 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -2.461 1.073 1.601 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -1.206 1.014 0.341 1.00 0.00 H new ATOM 660 N ILE A 45 2.199 -0.782 3.011 1.00 0.00 N ATOM 661 CA ILE A 45 3.129 -1.198 4.054 1.00 0.00 C ATOM 662 C ILE A 45 2.554 -0.931 5.441 1.00 0.00 C ATOM 663 O ILE A 45 2.323 -1.859 6.217 1.00 0.00 O ATOM 664 CB ILE A 45 4.483 -0.474 3.924 1.00 0.00 C ATOM 665 CG1 ILE A 45 5.053 -0.662 2.517 1.00 0.00 C ATOM 666 CG2 ILE A 45 5.460 -0.986 4.971 1.00 0.00 C ATOM 667 CD1 ILE A 45 6.100 0.364 2.147 1.00 0.00 C ATOM 0 H ILE A 45 2.326 0.178 2.691 1.00 0.00 H new ATOM 0 HA ILE A 45 3.286 -2.269 3.928 1.00 0.00 H new ATOM 0 HB ILE A 45 4.327 0.591 4.093 1.00 0.00 H new ATOM 0 HG12 ILE A 45 5.489 -1.658 2.441 1.00 0.00 H new ATOM 0 HG13 ILE A 45 4.238 -0.615 1.794 1.00 0.00 H new ATOM 0 HG21 ILE A 45 6.412 -0.465 4.866 1.00 0.00 H new ATOM 0 HG22 ILE A 45 5.055 -0.805 5.966 1.00 0.00 H new ATOM 0 HG23 ILE A 45 5.615 -2.056 4.832 1.00 0.00 H new ATOM 0 HD11 ILE A 45 6.459 0.169 1.137 1.00 0.00 H new ATOM 0 HD12 ILE A 45 5.663 1.362 2.191 1.00 0.00 H new ATOM 0 HD13 ILE A 45 6.933 0.302 2.847 1.00 0.00 H new ATOM 679 N ARG A 46 2.322 0.342 5.745 1.00 0.00 N ATOM 680 CA ARG A 46 1.772 0.731 7.038 1.00 0.00 C ATOM 681 C ARG A 46 0.551 1.627 6.862 1.00 0.00 C ATOM 682 O ARG A 46 0.669 2.790 6.476 1.00 0.00 O ATOM 683 CB ARG A 46 2.833 1.454 7.871 1.00 0.00 C ATOM 684 CG ARG A 46 4.083 0.625 8.116 1.00 0.00 C ATOM 685 CD ARG A 46 4.818 1.084 9.365 1.00 0.00 C ATOM 686 NE ARG A 46 6.033 0.309 9.602 1.00 0.00 N ATOM 687 CZ ARG A 46 7.170 0.505 8.943 1.00 0.00 C ATOM 688 NH1 ARG A 46 7.246 1.446 8.012 1.00 0.00 N ATOM 689 NH2 ARG A 46 8.233 -0.242 9.213 1.00 0.00 N ATOM 0 H ARG A 46 2.506 1.121 5.113 1.00 0.00 H new ATOM 0 HA ARG A 46 1.464 -0.175 7.561 1.00 0.00 H new ATOM 0 HB2 ARG A 46 3.113 2.378 7.365 1.00 0.00 H new ATOM 0 HB3 ARG A 46 2.400 1.735 8.831 1.00 0.00 H new ATOM 0 HG2 ARG A 46 3.810 -0.425 8.218 1.00 0.00 H new ATOM 0 HG3 ARG A 46 4.746 0.700 7.254 1.00 0.00 H new ATOM 0 HD2 ARG A 46 5.074 2.139 9.267 1.00 0.00 H new ATOM 0 HD3 ARG A 46 4.157 0.995 10.227 1.00 0.00 H new ATOM 0 HE ARG A 46 6.007 -0.423 10.312 1.00 0.00 H new ATOM 0 HH11 ARG A 46 6.431 2.021 7.800 1.00 0.00 H new ATOM 0 HH12 ARG A 46 8.120 1.595 7.507 1.00 0.00 H new ATOM 0 HH21 ARG A 46 8.178 -0.968 9.927 1.00 0.00 H new ATOM 0 HH22 ARG A 46 9.105 -0.090 8.706 1.00 0.00 H new ATOM 703 N LYS A 47 -0.626 1.078 7.147 1.00 0.00 N ATOM 704 CA LYS A 47 -1.870 1.826 7.022 1.00 0.00 C ATOM 705 C LYS A 47 -1.847 3.074 7.899 1.00 0.00 C ATOM 706 O LYS A 47 -2.179 3.019 9.083 1.00 0.00 O ATOM 707 CB LYS A 47 -3.061 0.944 7.405 1.00 0.00 C ATOM 708 CG LYS A 47 -4.351 1.719 7.613 1.00 0.00 C ATOM 709 CD LYS A 47 -5.517 0.792 7.914 1.00 0.00 C ATOM 710 CE LYS A 47 -6.757 1.571 8.322 1.00 0.00 C ATOM 711 NZ LYS A 47 -6.555 2.303 9.603 1.00 0.00 N ATOM 0 H LYS A 47 -0.743 0.116 7.466 1.00 0.00 H new ATOM 0 HA LYS A 47 -1.974 2.136 5.982 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -3.216 0.199 6.624 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -2.821 0.402 8.320 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -4.224 2.424 8.435 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -4.572 2.305 6.721 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -5.739 0.187 7.035 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -5.239 0.104 8.712 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -7.016 2.280 7.535 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -7.599 0.886 8.424 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -7.479 2.564 10.003 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -6.046 1.693 10.275 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -5.999 3.164 9.427 1.00 0.00 H new ATOM 725 N VAL A 48 -1.452 4.198 7.309 1.00 0.00 N ATOM 726 CA VAL A 48 -1.388 5.460 8.036 1.00 0.00 C ATOM 727 C VAL A 48 -2.639 5.673 8.881 1.00 0.00 C ATOM 728 O VAL A 48 -2.570 5.728 10.108 1.00 0.00 O ATOM 729 CB VAL A 48 -1.220 6.653 7.077 1.00 0.00 C ATOM 730 CG1 VAL A 48 -1.121 7.956 7.856 1.00 0.00 C ATOM 731 CG2 VAL A 48 0.003 6.457 6.192 1.00 0.00 C ATOM 0 H VAL A 48 -1.172 4.260 6.330 1.00 0.00 H new ATOM 0 HA VAL A 48 -0.518 5.404 8.690 1.00 0.00 H new ATOM 0 HB VAL A 48 -2.100 6.707 6.436 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -1.003 8.787 7.161 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -2.029 8.099 8.442 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -0.260 7.916 8.524 1.00 0.00 H new ATOM 0 HG21 VAL A 48 0.107 7.309 5.521 1.00 0.00 H new ATOM 0 HG22 VAL A 48 0.894 6.376 6.815 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -0.114 5.546 5.606 1.00 0.00 H new ATOM 741 N ASN A 49 -3.782 5.792 8.214 1.00 0.00 N ATOM 742 CA ASN A 49 -5.051 5.999 8.903 1.00 0.00 C ATOM 743 C ASN A 49 -6.216 5.484 8.065 1.00 0.00 C ATOM 744 O ASN A 49 -6.025 5.004 6.948 1.00 0.00 O ATOM 745 CB ASN A 49 -5.249 7.484 9.216 1.00 0.00 C ATOM 746 CG ASN A 49 -4.469 7.927 10.438 1.00 0.00 C ATOM 747 OD1 ASN A 49 -4.747 7.493 11.556 1.00 0.00 O ATOM 748 ND2 ASN A 49 -3.488 8.798 10.230 1.00 0.00 N ATOM 0 H ASN A 49 -3.856 5.749 7.198 1.00 0.00 H new ATOM 0 HA ASN A 49 -5.024 5.438 9.837 1.00 0.00 H new ATOM 0 HB2 ASN A 49 -4.940 8.078 8.356 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -6.309 7.681 9.374 1.00 0.00 H new ATOM 0 HD21 ASN A 49 -2.930 9.134 11.015 1.00 0.00 H new ATOM 0 HD22 ASN A 49 -3.293 9.131 9.286 1.00 0.00 H new ATOM 755 N GLU A 50 -7.423 5.588 8.612 1.00 0.00 N ATOM 756 CA GLU A 50 -8.619 5.131 7.913 1.00 0.00 C ATOM 757 C GLU A 50 -8.748 5.811 6.553 1.00 0.00 C ATOM 758 O GLU A 50 -9.318 5.249 5.619 1.00 0.00 O ATOM 759 CB GLU A 50 -9.866 5.411 8.755 1.00 0.00 C ATOM 760 CG GLU A 50 -10.089 6.887 9.040 1.00 0.00 C ATOM 761 CD GLU A 50 -11.501 7.184 9.509 1.00 0.00 C ATOM 762 OE1 GLU A 50 -11.858 6.749 10.624 1.00 0.00 O ATOM 763 OE2 GLU A 50 -12.247 7.850 8.762 1.00 0.00 O ATOM 0 H GLU A 50 -7.599 5.984 9.535 1.00 0.00 H new ATOM 0 HA GLU A 50 -8.528 4.056 7.755 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -10.740 5.013 8.239 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -9.783 4.875 9.701 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -9.381 7.218 9.800 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -9.881 7.463 8.138 1.00 0.00 H new ATOM 770 N ASN A 51 -8.212 7.023 6.451 1.00 0.00 N ATOM 771 CA ASN A 51 -8.267 7.780 5.206 1.00 0.00 C ATOM 772 C ASN A 51 -6.908 7.786 4.512 1.00 0.00 C ATOM 773 O ASN A 51 -6.812 7.529 3.313 1.00 0.00 O ATOM 774 CB ASN A 51 -8.719 9.216 5.478 1.00 0.00 C ATOM 775 CG ASN A 51 -10.173 9.294 5.904 1.00 0.00 C ATOM 776 OD1 ASN A 51 -11.077 9.004 5.120 1.00 0.00 O ATOM 777 ND2 ASN A 51 -10.404 9.688 7.151 1.00 0.00 N ATOM 0 H ASN A 51 -7.735 7.502 7.215 1.00 0.00 H new ATOM 0 HA ASN A 51 -8.989 7.297 4.548 1.00 0.00 H new ATOM 0 HB2 ASN A 51 -8.091 9.650 6.256 1.00 0.00 H new ATOM 0 HB3 ASN A 51 -8.574 9.816 4.580 1.00 0.00 H new ATOM 0 HD21 ASN A 51 -11.362 9.760 7.494 1.00 0.00 H new ATOM 0 HD22 ASN A 51 -9.623 9.918 7.766 1.00 0.00 H new ATOM 784 N TRP A 52 -5.862 8.080 5.275 1.00 0.00 N ATOM 785 CA TRP A 52 -4.508 8.118 4.734 1.00 0.00 C ATOM 786 C TRP A 52 -3.898 6.722 4.696 1.00 0.00 C ATOM 787 O TRP A 52 -4.307 5.834 5.444 1.00 0.00 O ATOM 788 CB TRP A 52 -3.628 9.050 5.570 1.00 0.00 C ATOM 789 CG TRP A 52 -4.098 10.473 5.565 1.00 0.00 C ATOM 790 CD1 TRP A 52 -5.063 11.021 6.362 1.00 0.00 C ATOM 791 CD2 TRP A 52 -3.625 11.528 4.721 1.00 0.00 C ATOM 792 NE1 TRP A 52 -5.218 12.353 6.064 1.00 0.00 N ATOM 793 CE2 TRP A 52 -4.346 12.689 5.062 1.00 0.00 C ATOM 794 CE3 TRP A 52 -2.660 11.605 3.713 1.00 0.00 C ATOM 795 CZ2 TRP A 52 -4.132 13.911 4.428 1.00 0.00 C ATOM 796 CZ3 TRP A 52 -2.450 12.818 3.085 1.00 0.00 C ATOM 797 CH2 TRP A 52 -3.182 13.958 3.444 1.00 0.00 C ATOM 0 H TRP A 52 -5.925 8.296 6.270 1.00 0.00 H new ATOM 0 HA TRP A 52 -4.562 8.499 3.714 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -3.601 8.687 6.598 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -2.607 9.011 5.191 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -5.622 10.486 7.115 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -5.876 12.989 6.515 1.00 0.00 H new ATOM 0 HE3 TRP A 52 -2.089 10.733 3.430 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -4.696 14.790 4.703 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 -1.708 12.889 2.303 1.00 0.00 H new ATOM 0 HH2 TRP A 52 -2.993 14.891 2.934 1.00 0.00 H new ATOM 808 N TYR A 53 -2.917 6.534 3.820 1.00 0.00 N ATOM 809 CA TYR A 53 -2.252 5.243 3.683 1.00 0.00 C ATOM 810 C TYR A 53 -0.812 5.420 3.208 1.00 0.00 C ATOM 811 O TYR A 53 -0.546 6.160 2.261 1.00 0.00 O ATOM 812 CB TYR A 53 -3.017 4.353 2.702 1.00 0.00 C ATOM 813 CG TYR A 53 -4.250 3.715 3.301 1.00 0.00 C ATOM 814 CD1 TYR A 53 -4.175 2.490 3.953 1.00 0.00 C ATOM 815 CD2 TYR A 53 -5.490 4.336 3.214 1.00 0.00 C ATOM 816 CE1 TYR A 53 -5.300 1.903 4.501 1.00 0.00 C ATOM 817 CE2 TYR A 53 -6.619 3.756 3.760 1.00 0.00 C ATOM 818 CZ TYR A 53 -6.519 2.540 4.402 1.00 0.00 C ATOM 819 OH TYR A 53 -7.642 1.959 4.947 1.00 0.00 O ATOM 0 H TYR A 53 -2.565 7.259 3.194 1.00 0.00 H new ATOM 0 HA TYR A 53 -2.237 4.765 4.662 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -3.309 4.948 1.837 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -2.352 3.569 2.340 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -3.222 1.988 4.033 1.00 0.00 H new ATOM 0 HD2 TYR A 53 -5.573 5.288 2.711 1.00 0.00 H new ATOM 0 HE1 TYR A 53 -5.225 0.950 5.004 1.00 0.00 H new ATOM 0 HE2 TYR A 53 -7.575 4.253 3.684 1.00 0.00 H new ATOM 0 HH TYR A 53 -8.418 2.537 4.791 1.00 0.00 H new ATOM 829 N GLU A 54 0.112 4.735 3.874 1.00 0.00 N ATOM 830 CA GLU A 54 1.525 4.816 3.521 1.00 0.00 C ATOM 831 C GLU A 54 1.939 3.628 2.657 1.00 0.00 C ATOM 832 O GLU A 54 1.962 2.489 3.119 1.00 0.00 O ATOM 833 CB GLU A 54 2.386 4.867 4.784 1.00 0.00 C ATOM 834 CG GLU A 54 3.879 4.886 4.501 1.00 0.00 C ATOM 835 CD GLU A 54 4.712 4.929 5.768 1.00 0.00 C ATOM 836 OE1 GLU A 54 4.825 3.882 6.440 1.00 0.00 O ATOM 837 OE2 GLU A 54 5.251 6.009 6.088 1.00 0.00 O ATOM 0 H GLU A 54 -0.092 4.118 4.660 1.00 0.00 H new ATOM 0 HA GLU A 54 1.679 5.730 2.948 1.00 0.00 H new ATOM 0 HB2 GLU A 54 2.122 5.755 5.358 1.00 0.00 H new ATOM 0 HB3 GLU A 54 2.154 4.004 5.407 1.00 0.00 H new ATOM 0 HG2 GLU A 54 4.147 4.001 3.924 1.00 0.00 H new ATOM 0 HG3 GLU A 54 4.117 5.753 3.884 1.00 0.00 H new ATOM 844 N GLY A 55 2.263 3.905 1.398 1.00 0.00 N ATOM 845 CA GLY A 55 2.671 2.850 0.488 1.00 0.00 C ATOM 846 C GLY A 55 3.982 3.160 -0.208 1.00 0.00 C ATOM 847 O GLY A 55 4.786 3.947 0.290 1.00 0.00 O ATOM 0 H GLY A 55 2.250 4.841 0.992 1.00 0.00 H new ATOM 0 HA2 GLY A 55 2.768 1.915 1.040 1.00 0.00 H new ATOM 0 HA3 GLY A 55 1.893 2.698 -0.260 1.00 0.00 H new ATOM 851 N ARG A 56 4.198 2.537 -1.362 1.00 0.00 N ATOM 852 CA ARG A 56 5.422 2.748 -2.126 1.00 0.00 C ATOM 853 C ARG A 56 5.223 2.358 -3.588 1.00 0.00 C ATOM 854 O ARG A 56 4.246 1.696 -3.937 1.00 0.00 O ATOM 855 CB ARG A 56 6.571 1.939 -1.524 1.00 0.00 C ATOM 856 CG ARG A 56 6.484 0.449 -1.811 1.00 0.00 C ATOM 857 CD ARG A 56 7.858 -0.202 -1.801 1.00 0.00 C ATOM 858 NE ARG A 56 8.742 0.370 -2.813 1.00 0.00 N ATOM 859 CZ ARG A 56 9.801 -0.263 -3.305 1.00 0.00 C ATOM 860 NH1 ARG A 56 10.106 -1.481 -2.882 1.00 0.00 N ATOM 861 NH2 ARG A 56 10.558 0.324 -4.224 1.00 0.00 N ATOM 0 H ARG A 56 3.542 1.883 -1.788 1.00 0.00 H new ATOM 0 HA ARG A 56 5.671 3.808 -2.080 1.00 0.00 H new ATOM 0 HB2 ARG A 56 7.515 2.321 -1.913 1.00 0.00 H new ATOM 0 HB3 ARG A 56 6.585 2.092 -0.445 1.00 0.00 H new ATOM 0 HG2 ARG A 56 5.848 -0.029 -1.066 1.00 0.00 H new ATOM 0 HG3 ARG A 56 6.013 0.291 -2.781 1.00 0.00 H new ATOM 0 HD2 ARG A 56 8.309 -0.082 -0.816 1.00 0.00 H new ATOM 0 HD3 ARG A 56 7.753 -1.273 -1.975 1.00 0.00 H new ATOM 0 HE ARG A 56 8.535 1.306 -3.161 1.00 0.00 H new ATOM 0 HH11 ARG A 56 9.527 -1.936 -2.176 1.00 0.00 H new ATOM 0 HH12 ARG A 56 10.920 -1.964 -3.262 1.00 0.00 H new ATOM 0 HH21 ARG A 56 10.327 1.261 -4.553 1.00 0.00 H new ATOM 0 HH22 ARG A 56 11.371 -0.162 -4.602 1.00 0.00 H new ATOM 875 N ILE A 57 6.157 2.775 -4.438 1.00 0.00 N ATOM 876 CA ILE A 57 6.085 2.468 -5.861 1.00 0.00 C ATOM 877 C ILE A 57 7.250 1.586 -6.294 1.00 0.00 C ATOM 878 O ILE A 57 8.221 2.064 -6.884 1.00 0.00 O ATOM 879 CB ILE A 57 6.084 3.752 -6.713 1.00 0.00 C ATOM 880 CG1 ILE A 57 4.934 4.669 -6.290 1.00 0.00 C ATOM 881 CG2 ILE A 57 5.975 3.406 -8.191 1.00 0.00 C ATOM 882 CD1 ILE A 57 3.565 4.109 -6.606 1.00 0.00 C ATOM 0 H ILE A 57 6.971 3.326 -4.166 1.00 0.00 H new ATOM 0 HA ILE A 57 5.149 1.933 -6.021 1.00 0.00 H new ATOM 0 HB ILE A 57 7.024 4.279 -6.551 1.00 0.00 H new ATOM 0 HG12 ILE A 57 5.003 4.854 -5.218 1.00 0.00 H new ATOM 0 HG13 ILE A 57 5.047 5.632 -6.787 1.00 0.00 H new ATOM 0 HG21 ILE A 57 5.975 4.323 -8.780 1.00 0.00 H new ATOM 0 HG22 ILE A 57 6.823 2.786 -8.483 1.00 0.00 H new ATOM 0 HG23 ILE A 57 5.048 2.860 -8.370 1.00 0.00 H new ATOM 0 HD11 ILE A 57 2.800 4.812 -6.278 1.00 0.00 H new ATOM 0 HD12 ILE A 57 3.476 3.951 -7.681 1.00 0.00 H new ATOM 0 HD13 ILE A 57 3.432 3.160 -6.087 1.00 0.00 H new ATOM 894 N THR A 58 7.150 0.294 -5.998 1.00 0.00 N ATOM 895 CA THR A 58 8.195 -0.656 -6.356 1.00 0.00 C ATOM 896 C THR A 58 8.830 -0.296 -7.694 1.00 0.00 C ATOM 897 O THR A 58 8.201 -0.417 -8.744 1.00 0.00 O ATOM 898 CB THR A 58 7.646 -2.094 -6.433 1.00 0.00 C ATOM 899 OG1 THR A 58 8.658 -2.980 -6.919 1.00 0.00 O ATOM 900 CG2 THR A 58 6.427 -2.159 -7.342 1.00 0.00 C ATOM 0 H THR A 58 6.355 -0.119 -5.511 1.00 0.00 H new ATOM 0 HA THR A 58 8.950 -0.604 -5.572 1.00 0.00 H new ATOM 0 HB THR A 58 7.349 -2.400 -5.430 1.00 0.00 H new ATOM 0 HG1 THR A 58 8.301 -3.892 -6.963 1.00 0.00 H new ATOM 0 HG21 THR A 58 6.057 -3.183 -7.381 1.00 0.00 H new ATOM 0 HG22 THR A 58 5.647 -1.506 -6.952 1.00 0.00 H new ATOM 0 HG23 THR A 58 6.703 -1.835 -8.345 1.00 0.00 H new ATOM 908 N GLY A 59 10.083 0.148 -7.648 1.00 0.00 N ATOM 909 CA GLY A 59 10.784 0.519 -8.863 1.00 0.00 C ATOM 910 C GLY A 59 11.333 1.931 -8.808 1.00 0.00 C ATOM 911 O GLY A 59 12.450 2.188 -9.257 1.00 0.00 O ATOM 0 H GLY A 59 10.625 0.257 -6.791 1.00 0.00 H new ATOM 0 HA2 GLY A 59 11.603 -0.180 -9.034 1.00 0.00 H new ATOM 0 HA3 GLY A 59 10.106 0.429 -9.712 1.00 0.00 H new ATOM 915 N THR A 60 10.545 2.850 -8.258 1.00 0.00 N ATOM 916 CA THR A 60 10.958 4.243 -8.149 1.00 0.00 C ATOM 917 C THR A 60 11.074 4.668 -6.689 1.00 0.00 C ATOM 918 O THR A 60 10.243 4.305 -5.858 1.00 0.00 O ATOM 919 CB THR A 60 9.969 5.180 -8.868 1.00 0.00 C ATOM 920 OG1 THR A 60 8.677 5.090 -8.257 1.00 0.00 O ATOM 921 CG2 THR A 60 9.864 4.826 -10.343 1.00 0.00 C ATOM 0 H THR A 60 9.618 2.654 -7.881 1.00 0.00 H new ATOM 0 HA THR A 60 11.934 4.322 -8.627 1.00 0.00 H new ATOM 0 HB THR A 60 10.341 6.201 -8.781 1.00 0.00 H new ATOM 0 HG1 THR A 60 7.995 5.404 -8.887 1.00 0.00 H new ATOM 0 HG21 THR A 60 9.160 5.501 -10.830 1.00 0.00 H new ATOM 0 HG22 THR A 60 10.843 4.924 -10.811 1.00 0.00 H new ATOM 0 HG23 THR A 60 9.513 3.799 -10.447 1.00 0.00 H new ATOM 929 N GLY A 61 12.113 5.443 -6.385 1.00 0.00 N ATOM 930 CA GLY A 61 12.318 5.905 -5.025 1.00 0.00 C ATOM 931 C GLY A 61 11.040 6.414 -4.386 1.00 0.00 C ATOM 932 O GLY A 61 10.900 6.396 -3.163 1.00 0.00 O ATOM 0 H GLY A 61 12.814 5.758 -7.056 1.00 0.00 H new ATOM 0 HA2 GLY A 61 12.721 5.089 -4.424 1.00 0.00 H new ATOM 0 HA3 GLY A 61 13.063 6.700 -5.023 1.00 0.00 H new ATOM 936 N ARG A 62 10.107 6.870 -5.215 1.00 0.00 N ATOM 937 CA ARG A 62 8.836 7.390 -4.725 1.00 0.00 C ATOM 938 C ARG A 62 8.283 6.506 -3.611 1.00 0.00 C ATOM 939 O ARG A 62 8.150 5.294 -3.776 1.00 0.00 O ATOM 940 CB ARG A 62 7.823 7.483 -5.867 1.00 0.00 C ATOM 941 CG ARG A 62 8.069 8.655 -6.803 1.00 0.00 C ATOM 942 CD ARG A 62 9.021 8.280 -7.928 1.00 0.00 C ATOM 943 NE ARG A 62 9.046 9.288 -8.984 1.00 0.00 N ATOM 944 CZ ARG A 62 9.811 10.374 -8.945 1.00 0.00 C ATOM 945 NH1 ARG A 62 10.610 10.590 -7.908 1.00 0.00 N ATOM 946 NH2 ARG A 62 9.778 11.245 -9.944 1.00 0.00 N ATOM 0 H ARG A 62 10.207 6.890 -6.230 1.00 0.00 H new ATOM 0 HA ARG A 62 9.011 8.388 -4.323 1.00 0.00 H new ATOM 0 HB2 ARG A 62 7.850 6.557 -6.442 1.00 0.00 H new ATOM 0 HB3 ARG A 62 6.821 7.568 -5.447 1.00 0.00 H new ATOM 0 HG2 ARG A 62 7.121 8.991 -7.224 1.00 0.00 H new ATOM 0 HG3 ARG A 62 8.482 9.492 -6.239 1.00 0.00 H new ATOM 0 HD2 ARG A 62 10.026 8.153 -7.525 1.00 0.00 H new ATOM 0 HD3 ARG A 62 8.723 7.320 -8.350 1.00 0.00 H new ATOM 0 HE ARG A 62 8.444 9.151 -9.796 1.00 0.00 H new ATOM 0 HH11 ARG A 62 10.638 9.922 -7.138 1.00 0.00 H new ATOM 0 HH12 ARG A 62 11.196 11.424 -7.881 1.00 0.00 H new ATOM 0 HH21 ARG A 62 9.165 11.082 -10.743 1.00 0.00 H new ATOM 0 HH22 ARG A 62 10.365 12.078 -9.914 1.00 0.00 H new ATOM 960 N GLN A 63 7.962 7.122 -2.477 1.00 0.00 N ATOM 961 CA GLN A 63 7.424 6.391 -1.336 1.00 0.00 C ATOM 962 C GLN A 63 6.963 7.349 -0.244 1.00 0.00 C ATOM 963 O GLN A 63 7.743 8.160 0.255 1.00 0.00 O ATOM 964 CB GLN A 63 8.474 5.429 -0.778 1.00 0.00 C ATOM 965 CG GLN A 63 8.007 4.662 0.448 1.00 0.00 C ATOM 966 CD GLN A 63 9.079 3.749 1.009 1.00 0.00 C ATOM 967 OE1 GLN A 63 10.255 3.868 0.664 1.00 0.00 O ATOM 968 NE2 GLN A 63 8.678 2.831 1.880 1.00 0.00 N ATOM 0 H GLN A 63 8.065 8.125 -2.324 1.00 0.00 H new ATOM 0 HA GLN A 63 6.562 5.818 -1.678 1.00 0.00 H new ATOM 0 HB2 GLN A 63 8.753 4.718 -1.556 1.00 0.00 H new ATOM 0 HB3 GLN A 63 9.372 5.992 -0.523 1.00 0.00 H new ATOM 0 HG2 GLN A 63 7.698 5.369 1.218 1.00 0.00 H new ATOM 0 HG3 GLN A 63 7.130 4.069 0.189 1.00 0.00 H new ATOM 0 HE21 GLN A 63 7.693 2.768 2.137 1.00 0.00 H new ATOM 0 HE22 GLN A 63 9.355 2.189 2.292 1.00 0.00 H new ATOM 977 N GLY A 64 5.689 7.252 0.125 1.00 0.00 N ATOM 978 CA GLY A 64 5.146 8.117 1.156 1.00 0.00 C ATOM 979 C GLY A 64 3.723 7.751 1.529 1.00 0.00 C ATOM 980 O GLY A 64 3.414 6.580 1.753 1.00 0.00 O ATOM 0 H GLY A 64 5.023 6.589 -0.272 1.00 0.00 H new ATOM 0 HA2 GLY A 64 5.777 8.060 2.043 1.00 0.00 H new ATOM 0 HA3 GLY A 64 5.174 9.150 0.811 1.00 0.00 H new ATOM 984 N ILE A 65 2.855 8.755 1.598 1.00 0.00 N ATOM 985 CA ILE A 65 1.457 8.533 1.948 1.00 0.00 C ATOM 986 C ILE A 65 0.528 9.063 0.860 1.00 0.00 C ATOM 987 O ILE A 65 0.950 9.810 -0.022 1.00 0.00 O ATOM 988 CB ILE A 65 1.099 9.203 3.286 1.00 0.00 C ATOM 989 CG1 ILE A 65 1.368 10.708 3.215 1.00 0.00 C ATOM 990 CG2 ILE A 65 1.886 8.571 4.424 1.00 0.00 C ATOM 991 CD1 ILE A 65 0.485 11.524 4.133 1.00 0.00 C ATOM 0 H ILE A 65 3.095 9.730 1.416 1.00 0.00 H new ATOM 0 HA ILE A 65 1.322 7.456 2.044 1.00 0.00 H new ATOM 0 HB ILE A 65 0.037 9.051 3.479 1.00 0.00 H new ATOM 0 HG12 ILE A 65 2.412 10.895 3.468 1.00 0.00 H new ATOM 0 HG13 ILE A 65 1.223 11.047 2.189 1.00 0.00 H new ATOM 0 HG21 ILE A 65 1.621 9.056 5.363 1.00 0.00 H new ATOM 0 HG22 ILE A 65 1.648 7.509 4.485 1.00 0.00 H new ATOM 0 HG23 ILE A 65 2.953 8.694 4.241 1.00 0.00 H new ATOM 0 HD11 ILE A 65 0.731 12.581 4.030 1.00 0.00 H new ATOM 0 HD12 ILE A 65 -0.560 11.367 3.867 1.00 0.00 H new ATOM 0 HD13 ILE A 65 0.647 11.213 5.165 1.00 0.00 H new ATOM 1003 N PHE A 66 -0.740 8.671 0.932 1.00 0.00 N ATOM 1004 CA PHE A 66 -1.730 9.107 -0.045 1.00 0.00 C ATOM 1005 C PHE A 66 -3.145 8.832 0.454 1.00 0.00 C ATOM 1006 O PHE A 66 -3.382 7.935 1.264 1.00 0.00 O ATOM 1007 CB PHE A 66 -1.504 8.401 -1.383 1.00 0.00 C ATOM 1008 CG PHE A 66 -1.436 6.904 -1.268 1.00 0.00 C ATOM 1009 CD1 PHE A 66 -0.256 6.277 -0.905 1.00 0.00 C ATOM 1010 CD2 PHE A 66 -2.555 6.126 -1.520 1.00 0.00 C ATOM 1011 CE1 PHE A 66 -0.191 4.901 -0.798 1.00 0.00 C ATOM 1012 CE2 PHE A 66 -2.496 4.749 -1.414 1.00 0.00 C ATOM 1013 CZ PHE A 66 -1.313 4.136 -1.052 1.00 0.00 C ATOM 0 H PHE A 66 -1.105 8.053 1.656 1.00 0.00 H new ATOM 0 HA PHE A 66 -1.615 10.182 -0.185 1.00 0.00 H new ATOM 0 HB2 PHE A 66 -2.310 8.669 -2.066 1.00 0.00 H new ATOM 0 HB3 PHE A 66 -0.577 8.766 -1.825 1.00 0.00 H new ATOM 0 HD1 PHE A 66 0.624 6.870 -0.703 1.00 0.00 H new ATOM 0 HD2 PHE A 66 -3.483 6.601 -1.802 1.00 0.00 H new ATOM 0 HE1 PHE A 66 0.736 4.424 -0.516 1.00 0.00 H new ATOM 0 HE2 PHE A 66 -3.374 4.153 -1.614 1.00 0.00 H new ATOM 0 HZ PHE A 66 -1.265 3.060 -0.968 1.00 0.00 H new ATOM 1023 N PRO A 67 -4.111 9.621 -0.039 1.00 0.00 N ATOM 1024 CA PRO A 67 -5.519 9.483 0.343 1.00 0.00 C ATOM 1025 C PRO A 67 -6.147 8.207 -0.209 1.00 0.00 C ATOM 1026 O PRO A 67 -5.948 7.859 -1.372 1.00 0.00 O ATOM 1027 CB PRO A 67 -6.179 10.715 -0.281 1.00 0.00 C ATOM 1028 CG PRO A 67 -5.299 11.076 -1.427 1.00 0.00 C ATOM 1029 CD PRO A 67 -3.902 10.710 -1.008 1.00 0.00 C ATOM 0 HA PRO A 67 -5.643 9.417 1.424 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -7.193 10.495 -0.615 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -6.250 11.532 0.437 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -5.590 10.536 -2.328 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -5.372 12.139 -1.655 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -3.301 10.383 -1.856 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -3.383 11.556 -0.556 1.00 0.00 H new ATOM 1037 N ALA A 68 -6.904 7.514 0.635 1.00 0.00 N ATOM 1038 CA ALA A 68 -7.562 6.277 0.232 1.00 0.00 C ATOM 1039 C ALA A 68 -8.642 6.545 -0.812 1.00 0.00 C ATOM 1040 O ALA A 68 -8.662 5.921 -1.873 1.00 0.00 O ATOM 1041 CB ALA A 68 -8.159 5.577 1.443 1.00 0.00 C ATOM 0 H ALA A 68 -7.077 7.788 1.602 1.00 0.00 H new ATOM 0 HA ALA A 68 -6.812 5.626 -0.217 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -8.647 4.655 1.127 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -7.367 5.343 2.155 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -8.891 6.231 1.917 1.00 0.00 H new ATOM 1047 N SER A 69 -9.538 7.477 -0.503 1.00 0.00 N ATOM 1048 CA SER A 69 -10.625 7.824 -1.412 1.00 0.00 C ATOM 1049 C SER A 69 -10.129 7.875 -2.854 1.00 0.00 C ATOM 1050 O SER A 69 -10.876 7.588 -3.790 1.00 0.00 O ATOM 1051 CB SER A 69 -11.234 9.171 -1.022 1.00 0.00 C ATOM 1052 OG SER A 69 -11.791 9.120 0.281 1.00 0.00 O ATOM 0 H SER A 69 -9.533 8.005 0.369 1.00 0.00 H new ATOM 0 HA SER A 69 -11.391 7.052 -1.336 1.00 0.00 H new ATOM 0 HB2 SER A 69 -10.468 9.946 -1.064 1.00 0.00 H new ATOM 0 HB3 SER A 69 -12.006 9.447 -1.741 1.00 0.00 H new ATOM 0 HG SER A 69 -12.173 9.994 0.508 1.00 0.00 H new ATOM 1058 N TYR A 70 -8.864 8.246 -3.026 1.00 0.00 N ATOM 1059 CA TYR A 70 -8.269 8.339 -4.354 1.00 0.00 C ATOM 1060 C TYR A 70 -7.998 6.951 -4.928 1.00 0.00 C ATOM 1061 O TYR A 70 -8.195 6.710 -6.119 1.00 0.00 O ATOM 1062 CB TYR A 70 -6.969 9.142 -4.297 1.00 0.00 C ATOM 1063 CG TYR A 70 -7.183 10.630 -4.137 1.00 0.00 C ATOM 1064 CD1 TYR A 70 -8.010 11.131 -3.140 1.00 0.00 C ATOM 1065 CD2 TYR A 70 -6.556 11.537 -4.984 1.00 0.00 C ATOM 1066 CE1 TYR A 70 -8.209 12.490 -2.992 1.00 0.00 C ATOM 1067 CE2 TYR A 70 -6.748 12.896 -4.843 1.00 0.00 C ATOM 1068 CZ TYR A 70 -7.576 13.369 -3.845 1.00 0.00 C ATOM 1069 OH TYR A 70 -7.771 14.723 -3.701 1.00 0.00 O ATOM 0 H TYR A 70 -8.232 8.487 -2.263 1.00 0.00 H new ATOM 0 HA TYR A 70 -8.976 8.850 -5.007 1.00 0.00 H new ATOM 0 HB2 TYR A 70 -6.364 8.779 -3.466 1.00 0.00 H new ATOM 0 HB3 TYR A 70 -6.400 8.961 -5.209 1.00 0.00 H new ATOM 0 HD1 TYR A 70 -8.506 10.446 -2.469 1.00 0.00 H new ATOM 0 HD2 TYR A 70 -5.907 11.171 -5.766 1.00 0.00 H new ATOM 0 HE1 TYR A 70 -8.857 12.862 -2.212 1.00 0.00 H new ATOM 0 HE2 TYR A 70 -6.253 13.586 -5.510 1.00 0.00 H new ATOM 0 HH TYR A 70 -7.252 15.202 -4.381 1.00 0.00 H new ATOM 1079 N VAL A 71 -7.545 6.042 -4.071 1.00 0.00 N ATOM 1080 CA VAL A 71 -7.248 4.678 -4.491 1.00 0.00 C ATOM 1081 C VAL A 71 -8.350 3.717 -4.058 1.00 0.00 C ATOM 1082 O VAL A 71 -9.253 4.091 -3.310 1.00 0.00 O ATOM 1083 CB VAL A 71 -5.905 4.192 -3.913 1.00 0.00 C ATOM 1084 CG1 VAL A 71 -4.779 5.133 -4.316 1.00 0.00 C ATOM 1085 CG2 VAL A 71 -5.991 4.066 -2.400 1.00 0.00 C ATOM 0 H VAL A 71 -7.376 6.225 -3.082 1.00 0.00 H new ATOM 0 HA VAL A 71 -7.185 4.689 -5.579 1.00 0.00 H new ATOM 0 HB VAL A 71 -5.687 3.206 -4.324 1.00 0.00 H new ATOM 0 HG11 VAL A 71 -3.838 4.774 -3.899 1.00 0.00 H new ATOM 0 HG12 VAL A 71 -4.705 5.167 -5.403 1.00 0.00 H new ATOM 0 HG13 VAL A 71 -4.987 6.133 -3.935 1.00 0.00 H new ATOM 0 HG21 VAL A 71 -5.034 3.722 -2.009 1.00 0.00 H new ATOM 0 HG22 VAL A 71 -6.232 5.037 -1.967 1.00 0.00 H new ATOM 0 HG23 VAL A 71 -6.769 3.349 -2.138 1.00 0.00 H new ATOM 1095 N GLN A 72 -8.270 2.480 -4.535 1.00 0.00 N ATOM 1096 CA GLN A 72 -9.262 1.466 -4.199 1.00 0.00 C ATOM 1097 C GLN A 72 -8.677 0.426 -3.248 1.00 0.00 C ATOM 1098 O GLN A 72 -7.664 -0.205 -3.549 1.00 0.00 O ATOM 1099 CB GLN A 72 -9.776 0.783 -5.467 1.00 0.00 C ATOM 1100 CG GLN A 72 -10.709 -0.386 -5.194 1.00 0.00 C ATOM 1101 CD GLN A 72 -11.898 0.005 -4.339 1.00 0.00 C ATOM 1102 OE1 GLN A 72 -11.740 0.568 -3.255 1.00 0.00 O ATOM 1103 NE2 GLN A 72 -13.099 -0.292 -4.822 1.00 0.00 N ATOM 0 H GLN A 72 -7.528 2.155 -5.156 1.00 0.00 H new ATOM 0 HA GLN A 72 -10.095 1.961 -3.700 1.00 0.00 H new ATOM 0 HB2 GLN A 72 -10.298 1.518 -6.079 1.00 0.00 H new ATOM 0 HB3 GLN A 72 -8.925 0.429 -6.049 1.00 0.00 H new ATOM 0 HG2 GLN A 72 -11.065 -0.791 -6.141 1.00 0.00 H new ATOM 0 HG3 GLN A 72 -10.154 -1.181 -4.696 1.00 0.00 H new ATOM 0 HE21 GLN A 72 -13.184 -0.759 -5.725 1.00 0.00 H new ATOM 0 HE22 GLN A 72 -13.936 -0.053 -4.290 1.00 0.00 H new ATOM 1112 N VAL A 73 -9.322 0.252 -2.099 1.00 0.00 N ATOM 1113 CA VAL A 73 -8.867 -0.712 -1.104 1.00 0.00 C ATOM 1114 C VAL A 73 -9.480 -2.085 -1.349 1.00 0.00 C ATOM 1115 O VAL A 73 -10.702 -2.236 -1.371 1.00 0.00 O ATOM 1116 CB VAL A 73 -9.216 -0.252 0.324 1.00 0.00 C ATOM 1117 CG1 VAL A 73 -8.781 -1.295 1.342 1.00 0.00 C ATOM 1118 CG2 VAL A 73 -8.575 1.095 0.621 1.00 0.00 C ATOM 0 H VAL A 73 -10.162 0.766 -1.834 1.00 0.00 H new ATOM 0 HA VAL A 73 -7.783 -0.779 -1.201 1.00 0.00 H new ATOM 0 HB VAL A 73 -10.298 -0.138 0.396 1.00 0.00 H new ATOM 0 HG11 VAL A 73 -9.036 -0.953 2.345 1.00 0.00 H new ATOM 0 HG12 VAL A 73 -9.292 -2.236 1.139 1.00 0.00 H new ATOM 0 HG13 VAL A 73 -7.704 -1.444 1.272 1.00 0.00 H new ATOM 0 HG21 VAL A 73 -8.832 1.405 1.634 1.00 0.00 H new ATOM 0 HG22 VAL A 73 -7.492 1.010 0.531 1.00 0.00 H new ATOM 0 HG23 VAL A 73 -8.941 1.837 -0.089 1.00 0.00 H new ATOM 1128 N SER A 74 -8.624 -3.085 -1.532 1.00 0.00 N ATOM 1129 CA SER A 74 -9.082 -4.448 -1.778 1.00 0.00 C ATOM 1130 C SER A 74 -8.663 -5.376 -0.642 1.00 0.00 C ATOM 1131 O SER A 74 -9.445 -6.213 -0.189 1.00 0.00 O ATOM 1132 CB SER A 74 -8.522 -4.965 -3.105 1.00 0.00 C ATOM 1133 OG SER A 74 -9.198 -6.139 -3.521 1.00 0.00 O ATOM 0 H SER A 74 -7.610 -2.977 -1.515 1.00 0.00 H new ATOM 0 HA SER A 74 -10.171 -4.435 -1.831 1.00 0.00 H new ATOM 0 HB2 SER A 74 -8.621 -4.195 -3.870 1.00 0.00 H new ATOM 0 HB3 SER A 74 -7.457 -5.173 -2.998 1.00 0.00 H new ATOM 0 HG SER A 74 -8.823 -6.448 -4.372 1.00 0.00 H new ATOM 1139 N ARG A 75 -7.425 -5.221 -0.184 1.00 0.00 N ATOM 1140 CA ARG A 75 -6.901 -6.044 0.898 1.00 0.00 C ATOM 1141 C ARG A 75 -6.163 -5.188 1.924 1.00 0.00 C ATOM 1142 O ARG A 75 -5.001 -4.835 1.729 1.00 0.00 O ATOM 1143 CB ARG A 75 -5.963 -7.117 0.343 1.00 0.00 C ATOM 1144 CG ARG A 75 -5.209 -7.883 1.419 1.00 0.00 C ATOM 1145 CD ARG A 75 -6.052 -9.011 1.992 1.00 0.00 C ATOM 1146 NE ARG A 75 -5.415 -9.635 3.150 1.00 0.00 N ATOM 1147 CZ ARG A 75 -6.082 -10.313 4.078 1.00 0.00 C ATOM 1148 NH1 ARG A 75 -7.397 -10.453 3.985 1.00 0.00 N ATOM 1149 NH2 ARG A 75 -5.432 -10.851 5.102 1.00 0.00 N ATOM 0 H ARG A 75 -6.766 -4.532 -0.546 1.00 0.00 H new ATOM 0 HA ARG A 75 -7.743 -6.528 1.393 1.00 0.00 H new ATOM 0 HB2 ARG A 75 -6.543 -7.821 -0.254 1.00 0.00 H new ATOM 0 HB3 ARG A 75 -5.244 -6.647 -0.328 1.00 0.00 H new ATOM 0 HG2 ARG A 75 -4.289 -8.291 1.000 1.00 0.00 H new ATOM 0 HG3 ARG A 75 -4.920 -7.201 2.218 1.00 0.00 H new ATOM 0 HD2 ARG A 75 -7.029 -8.623 2.280 1.00 0.00 H new ATOM 0 HD3 ARG A 75 -6.222 -9.764 1.222 1.00 0.00 H new ATOM 0 HE ARG A 75 -4.404 -9.545 3.251 1.00 0.00 H new ATOM 0 HH11 ARG A 75 -7.900 -10.040 3.199 1.00 0.00 H new ATOM 0 HH12 ARG A 75 -7.906 -10.974 4.699 1.00 0.00 H new ATOM 0 HH21 ARG A 75 -4.420 -10.744 5.177 1.00 0.00 H new ATOM 0 HH22 ARG A 75 -5.944 -11.371 5.814 1.00 0.00 H new ATOM 1163 N GLU A 76 -6.847 -4.860 3.015 1.00 0.00 N ATOM 1164 CA GLU A 76 -6.257 -4.045 4.070 1.00 0.00 C ATOM 1165 C GLU A 76 -5.069 -4.759 4.708 1.00 0.00 C ATOM 1166 O GLU A 76 -5.059 -5.979 4.867 1.00 0.00 O ATOM 1167 CB GLU A 76 -7.302 -3.716 5.138 1.00 0.00 C ATOM 1168 CG GLU A 76 -8.482 -2.918 4.610 1.00 0.00 C ATOM 1169 CD GLU A 76 -9.688 -2.983 5.527 1.00 0.00 C ATOM 1170 OE1 GLU A 76 -10.429 -3.985 5.461 1.00 0.00 O ATOM 1171 OE2 GLU A 76 -9.890 -2.031 6.309 1.00 0.00 O ATOM 0 H GLU A 76 -7.810 -5.146 3.191 1.00 0.00 H new ATOM 0 HA GLU A 76 -5.904 -3.117 3.621 1.00 0.00 H new ATOM 0 HB2 GLU A 76 -7.669 -4.645 5.574 1.00 0.00 H new ATOM 0 HB3 GLU A 76 -6.824 -3.154 5.941 1.00 0.00 H new ATOM 0 HG2 GLU A 76 -8.184 -1.878 4.482 1.00 0.00 H new ATOM 0 HG3 GLU A 76 -8.759 -3.294 3.625 1.00 0.00 H new ATOM 1178 N PRO A 77 -4.043 -3.981 5.083 1.00 0.00 N ATOM 1179 CA PRO A 77 -2.831 -4.516 5.711 1.00 0.00 C ATOM 1180 C PRO A 77 -3.087 -5.029 7.124 1.00 0.00 C ATOM 1181 O PRO A 77 -4.221 -5.021 7.601 1.00 0.00 O ATOM 1182 CB PRO A 77 -1.885 -3.312 5.741 1.00 0.00 C ATOM 1183 CG PRO A 77 -2.785 -2.125 5.738 1.00 0.00 C ATOM 1184 CD PRO A 77 -3.987 -2.518 4.925 1.00 0.00 C ATOM 0 HA PRO A 77 -2.435 -5.373 5.166 1.00 0.00 H new ATOM 0 HB2 PRO A 77 -1.252 -3.327 6.629 1.00 0.00 H new ATOM 0 HB3 PRO A 77 -1.221 -3.308 4.876 1.00 0.00 H new ATOM 0 HG2 PRO A 77 -3.073 -1.851 6.753 1.00 0.00 H new ATOM 0 HG3 PRO A 77 -2.286 -1.259 5.304 1.00 0.00 H new ATOM 0 HD2 PRO A 77 -4.895 -2.039 5.293 1.00 0.00 H new ATOM 0 HD3 PRO A 77 -3.876 -2.231 3.879 1.00 0.00 H new