USER MOD reduce.3.24.130724 H: found=0, std=0, add=479, rem=0, adj=11 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= 0.0158 X(o=0.016,f=-0.27) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.139 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot 130:sc= 0.581 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 HIS : no HD1:sc= -0.344 X(o=-0.34,f=0.075) USER MOD Single : A 43 CYS SG : rot 180:sc= -0.0156 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 ASN : amide:sc= -0.0322 K(o=-0.032,f=-0.65) USER MOD Single : A 51 ASN : amide:sc= 0 X(o=0,f=-0.011) USER MOD Single : A 53 TYR OH : rot 180:sc= -0.493 USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 THR OG1 : rot -1:sc= -0.192 USER MOD Single : A 63 GLN : amide:sc=-0.00222 K(o=-0.0022,f=-0.68) 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 X(o=0,f=0) USER MOD Single : A 74 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 218 N TYR A 17 1.782 -7.601 3.048 1.00 0.00 N ATOM 219 CA TYR A 17 1.405 -6.217 2.782 1.00 0.00 C ATOM 220 C TYR A 17 0.042 -6.145 2.103 1.00 0.00 C ATOM 221 O TYR A 17 -0.330 -7.030 1.334 1.00 0.00 O ATOM 222 CB TYR A 17 2.461 -5.539 1.906 1.00 0.00 C ATOM 223 CG TYR A 17 3.796 -5.361 2.594 1.00 0.00 C ATOM 224 CD1 TYR A 17 3.883 -4.726 3.828 1.00 0.00 C ATOM 225 CD2 TYR A 17 4.968 -5.825 2.012 1.00 0.00 C ATOM 226 CE1 TYR A 17 5.099 -4.559 4.459 1.00 0.00 C ATOM 227 CE2 TYR A 17 6.188 -5.664 2.637 1.00 0.00 C ATOM 228 CZ TYR A 17 6.250 -5.030 3.861 1.00 0.00 C ATOM 229 OH TYR A 17 7.464 -4.867 4.487 1.00 0.00 O ATOM 0 HA TYR A 17 1.343 -5.694 3.736 1.00 0.00 H new ATOM 0 HB2 TYR A 17 2.604 -6.130 1.001 1.00 0.00 H new ATOM 0 HB3 TYR A 17 2.090 -4.563 1.594 1.00 0.00 H new ATOM 0 HD1 TYR A 17 2.984 -4.357 4.300 1.00 0.00 H new ATOM 0 HD2 TYR A 17 4.924 -6.321 1.053 1.00 0.00 H new ATOM 0 HE1 TYR A 17 5.150 -4.062 5.416 1.00 0.00 H new ATOM 0 HE2 TYR A 17 7.090 -6.032 2.170 1.00 0.00 H new ATOM 0 HH TYR A 17 8.173 -5.256 3.933 1.00 0.00 H new ATOM 239 N GLY A 18 -0.701 -5.081 2.394 1.00 0.00 N ATOM 240 CA GLY A 18 -2.016 -4.909 1.803 1.00 0.00 C ATOM 241 C GLY A 18 -1.952 -4.643 0.312 1.00 0.00 C ATOM 242 O GLY A 18 -0.869 -4.478 -0.248 1.00 0.00 O ATOM 0 H GLY A 18 -0.416 -4.335 3.028 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -2.612 -5.804 1.984 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -2.526 -4.081 2.295 1.00 0.00 H new ATOM 246 N GLU A 19 -3.114 -4.601 -0.331 1.00 0.00 N ATOM 247 CA GLU A 19 -3.184 -4.354 -1.766 1.00 0.00 C ATOM 248 C GLU A 19 -4.112 -3.182 -2.072 1.00 0.00 C ATOM 249 O GLU A 19 -5.112 -2.972 -1.386 1.00 0.00 O ATOM 250 CB GLU A 19 -3.670 -5.607 -2.498 1.00 0.00 C ATOM 251 CG GLU A 19 -3.542 -5.516 -4.010 1.00 0.00 C ATOM 252 CD GLU A 19 -4.190 -6.689 -4.721 1.00 0.00 C ATOM 253 OE1 GLU A 19 -5.425 -6.835 -4.619 1.00 0.00 O ATOM 254 OE2 GLU A 19 -3.460 -7.460 -5.379 1.00 0.00 O ATOM 0 H GLU A 19 -4.020 -4.735 0.119 1.00 0.00 H new ATOM 0 HA GLU A 19 -2.182 -4.103 -2.115 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -3.102 -6.467 -2.145 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -4.714 -5.787 -2.240 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -4.000 -4.589 -4.355 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -2.487 -5.470 -4.280 1.00 0.00 H new ATOM 261 N ALA A 20 -3.773 -2.421 -3.108 1.00 0.00 N ATOM 262 CA ALA A 20 -4.576 -1.271 -3.506 1.00 0.00 C ATOM 263 C ALA A 20 -4.384 -0.954 -4.985 1.00 0.00 C ATOM 264 O ALA A 20 -3.341 -1.256 -5.565 1.00 0.00 O ATOM 265 CB ALA A 20 -4.223 -0.061 -2.654 1.00 0.00 C ATOM 0 H ALA A 20 -2.948 -2.580 -3.686 1.00 0.00 H new ATOM 0 HA ALA A 20 -5.626 -1.519 -3.348 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -4.830 0.790 -2.962 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -4.418 -0.285 -1.605 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -3.168 0.180 -2.784 1.00 0.00 H new ATOM 271 N VAL A 21 -5.397 -0.343 -5.591 1.00 0.00 N ATOM 272 CA VAL A 21 -5.340 0.015 -7.003 1.00 0.00 C ATOM 273 C VAL A 21 -5.683 1.485 -7.211 1.00 0.00 C ATOM 274 O VAL A 21 -6.709 1.968 -6.730 1.00 0.00 O ATOM 275 CB VAL A 21 -6.301 -0.849 -7.841 1.00 0.00 C ATOM 276 CG1 VAL A 21 -6.265 -0.424 -9.302 1.00 0.00 C ATOM 277 CG2 VAL A 21 -5.954 -2.323 -7.697 1.00 0.00 C ATOM 0 H VAL A 21 -6.267 -0.086 -5.126 1.00 0.00 H new ATOM 0 HA VAL A 21 -4.318 -0.167 -7.335 1.00 0.00 H new ATOM 0 HB VAL A 21 -7.315 -0.700 -7.469 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.950 -1.045 -9.879 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -6.566 0.620 -9.385 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -5.253 -0.542 -9.691 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -6.643 -2.919 -8.296 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -4.934 -2.492 -8.042 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -6.036 -2.616 -6.650 1.00 0.00 H new ATOM 287 N ALA A 22 -4.819 2.193 -7.931 1.00 0.00 N ATOM 288 CA ALA A 22 -5.033 3.609 -8.205 1.00 0.00 C ATOM 289 C ALA A 22 -6.263 3.820 -9.080 1.00 0.00 C ATOM 290 O ALA A 22 -6.321 3.337 -10.211 1.00 0.00 O ATOM 291 CB ALA A 22 -3.801 4.210 -8.869 1.00 0.00 C ATOM 0 H ALA A 22 -3.965 1.809 -8.335 1.00 0.00 H new ATOM 0 HA ALA A 22 -5.205 4.115 -7.255 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -3.974 5.268 -9.068 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -2.942 4.101 -8.207 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -3.604 3.692 -9.807 1.00 0.00 H new ATOM 297 N GLN A 23 -7.245 4.541 -8.549 1.00 0.00 N ATOM 298 CA GLN A 23 -8.475 4.814 -9.283 1.00 0.00 C ATOM 299 C GLN A 23 -8.394 6.157 -10.001 1.00 0.00 C ATOM 300 O GLN A 23 -8.854 6.295 -11.136 1.00 0.00 O ATOM 301 CB GLN A 23 -9.674 4.801 -8.332 1.00 0.00 C ATOM 302 CG GLN A 23 -9.978 3.428 -7.755 1.00 0.00 C ATOM 303 CD GLN A 23 -9.974 2.338 -8.808 1.00 0.00 C ATOM 304 OE1 GLN A 23 -10.821 2.320 -9.702 1.00 0.00 O ATOM 305 NE2 GLN A 23 -9.018 1.421 -8.709 1.00 0.00 N ATOM 0 H GLN A 23 -7.213 4.947 -7.614 1.00 0.00 H new ATOM 0 HA GLN A 23 -8.604 4.031 -10.030 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -9.486 5.496 -7.514 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -10.553 5.165 -8.864 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -9.241 3.189 -6.988 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -10.952 3.451 -7.266 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -8.337 1.474 -7.952 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -8.965 0.664 -9.390 1.00 0.00 H new ATOM 314 N TYR A 24 -7.810 7.145 -9.333 1.00 0.00 N ATOM 315 CA TYR A 24 -7.672 8.479 -9.906 1.00 0.00 C ATOM 316 C TYR A 24 -6.230 8.969 -9.805 1.00 0.00 C ATOM 317 O TYR A 24 -5.612 8.903 -8.742 1.00 0.00 O ATOM 318 CB TYR A 24 -8.607 9.460 -9.199 1.00 0.00 C ATOM 319 CG TYR A 24 -10.040 8.984 -9.124 1.00 0.00 C ATOM 320 CD1 TYR A 24 -10.449 8.108 -8.126 1.00 0.00 C ATOM 321 CD2 TYR A 24 -10.983 9.410 -10.049 1.00 0.00 C ATOM 322 CE1 TYR A 24 -11.758 7.669 -8.053 1.00 0.00 C ATOM 323 CE2 TYR A 24 -12.295 8.979 -9.984 1.00 0.00 C ATOM 324 CZ TYR A 24 -12.677 8.107 -8.985 1.00 0.00 C ATOM 325 OH TYR A 24 -13.981 7.674 -8.916 1.00 0.00 O ATOM 0 H TYR A 24 -7.424 7.048 -8.394 1.00 0.00 H new ATOM 0 HA TYR A 24 -7.945 8.424 -10.960 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -8.238 9.636 -8.189 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -8.578 10.417 -9.720 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -9.732 7.764 -7.395 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -10.687 10.090 -10.834 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -12.060 6.987 -7.271 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -13.016 9.323 -10.711 1.00 0.00 H new ATOM 0 HH TYR A 24 -14.498 8.077 -9.644 1.00 0.00 H new ATOM 335 N THR A 25 -5.700 9.462 -10.921 1.00 0.00 N ATOM 336 CA THR A 25 -4.332 9.964 -10.960 1.00 0.00 C ATOM 337 C THR A 25 -4.158 11.160 -10.032 1.00 0.00 C ATOM 338 O THR A 25 -4.740 12.222 -10.257 1.00 0.00 O ATOM 339 CB THR A 25 -3.924 10.372 -12.388 1.00 0.00 C ATOM 340 OG1 THR A 25 -4.117 9.272 -13.285 1.00 0.00 O ATOM 341 CG2 THR A 25 -2.470 10.817 -12.428 1.00 0.00 C ATOM 0 H THR A 25 -6.198 9.524 -11.809 1.00 0.00 H new ATOM 0 HA THR A 25 -3.688 9.151 -10.624 1.00 0.00 H new ATOM 0 HB THR A 25 -4.552 11.207 -12.698 1.00 0.00 H new ATOM 0 HG1 THR A 25 -3.857 9.539 -14.191 1.00 0.00 H new ATOM 0 HG21 THR A 25 -2.204 11.100 -13.446 1.00 0.00 H new ATOM 0 HG22 THR A 25 -2.333 11.672 -11.766 1.00 0.00 H new ATOM 0 HG23 THR A 25 -1.830 9.998 -12.100 1.00 0.00 H new ATOM 349 N PHE A 26 -3.355 10.983 -8.988 1.00 0.00 N ATOM 350 CA PHE A 26 -3.106 12.050 -8.025 1.00 0.00 C ATOM 351 C PHE A 26 -1.862 12.847 -8.407 1.00 0.00 C ATOM 352 O PHE A 26 -1.049 12.401 -9.219 1.00 0.00 O ATOM 353 CB PHE A 26 -2.941 11.469 -6.619 1.00 0.00 C ATOM 354 CG PHE A 26 -2.635 12.504 -5.575 1.00 0.00 C ATOM 355 CD1 PHE A 26 -3.656 13.207 -4.957 1.00 0.00 C ATOM 356 CD2 PHE A 26 -1.325 12.773 -5.211 1.00 0.00 C ATOM 357 CE1 PHE A 26 -3.377 14.160 -3.997 1.00 0.00 C ATOM 358 CE2 PHE A 26 -1.039 13.725 -4.251 1.00 0.00 C ATOM 359 CZ PHE A 26 -2.067 14.419 -3.642 1.00 0.00 C ATOM 0 H PHE A 26 -2.866 10.111 -8.787 1.00 0.00 H new ATOM 0 HA PHE A 26 -3.964 12.722 -8.034 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -3.855 10.944 -6.342 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -2.140 10.730 -6.632 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -4.682 13.008 -5.229 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -0.518 12.232 -5.683 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -4.182 14.702 -3.524 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -0.014 13.926 -3.977 1.00 0.00 H new ATOM 0 HZ PHE A 26 -1.847 15.162 -2.890 1.00 0.00 H new ATOM 369 N LYS A 27 -1.720 14.029 -7.818 1.00 0.00 N ATOM 370 CA LYS A 27 -0.576 14.890 -8.094 1.00 0.00 C ATOM 371 C LYS A 27 -0.059 15.536 -6.813 1.00 0.00 C ATOM 372 O LYS A 27 -0.785 16.264 -6.136 1.00 0.00 O ATOM 373 CB LYS A 27 -0.960 15.974 -9.105 1.00 0.00 C ATOM 374 CG LYS A 27 0.189 16.898 -9.471 1.00 0.00 C ATOM 375 CD LYS A 27 -0.295 18.105 -10.258 1.00 0.00 C ATOM 376 CE LYS A 27 -0.991 19.114 -9.358 1.00 0.00 C ATOM 377 NZ LYS A 27 -0.033 20.099 -8.784 1.00 0.00 N ATOM 0 H LYS A 27 -2.384 14.413 -7.146 1.00 0.00 H new ATOM 0 HA LYS A 27 0.218 14.273 -8.515 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -1.335 15.498 -10.011 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -1.777 16.568 -8.695 1.00 0.00 H new ATOM 0 HG2 LYS A 27 0.692 17.232 -8.563 1.00 0.00 H new ATOM 0 HG3 LYS A 27 0.925 16.350 -10.060 1.00 0.00 H new ATOM 0 HD2 LYS A 27 0.551 18.581 -10.754 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -0.981 17.780 -11.040 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -1.756 19.641 -9.927 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -1.500 18.589 -8.550 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -0.546 20.769 -8.177 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 0.683 19.599 -8.219 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 0.435 20.618 -9.554 1.00 0.00 H new ATOM 391 N GLY A 28 1.201 15.265 -6.485 1.00 0.00 N ATOM 392 CA GLY A 28 1.793 15.829 -5.286 1.00 0.00 C ATOM 393 C GLY A 28 3.234 16.250 -5.494 1.00 0.00 C ATOM 394 O GLY A 28 3.971 15.613 -6.248 1.00 0.00 O ATOM 0 H GLY A 28 1.822 14.665 -7.028 1.00 0.00 H new ATOM 0 HA2 GLY A 28 1.208 16.692 -4.967 1.00 0.00 H new ATOM 0 HA3 GLY A 28 1.745 15.096 -4.481 1.00 0.00 H new ATOM 398 N ASP A 29 3.638 17.324 -4.826 1.00 0.00 N ATOM 399 CA ASP A 29 5.001 17.829 -4.941 1.00 0.00 C ATOM 400 C ASP A 29 5.800 17.531 -3.676 1.00 0.00 C ATOM 401 O ASP A 29 6.997 17.249 -3.738 1.00 0.00 O ATOM 402 CB ASP A 29 4.989 19.335 -5.209 1.00 0.00 C ATOM 403 CG ASP A 29 6.374 19.946 -5.143 1.00 0.00 C ATOM 404 OD1 ASP A 29 6.899 20.104 -4.021 1.00 0.00 O ATOM 405 OD2 ASP A 29 6.934 20.267 -6.213 1.00 0.00 O ATOM 0 H ASP A 29 3.041 17.862 -4.199 1.00 0.00 H new ATOM 0 HA ASP A 29 5.480 17.323 -5.779 1.00 0.00 H new ATOM 0 HB2 ASP A 29 4.559 19.522 -6.193 1.00 0.00 H new ATOM 0 HB3 ASP A 29 4.344 19.826 -4.480 1.00 0.00 H new ATOM 410 N LEU A 30 5.131 17.596 -2.531 1.00 0.00 N ATOM 411 CA LEU A 30 5.778 17.335 -1.251 1.00 0.00 C ATOM 412 C LEU A 30 6.304 15.904 -1.189 1.00 0.00 C ATOM 413 O LEU A 30 5.924 15.059 -1.998 1.00 0.00 O ATOM 414 CB LEU A 30 4.800 17.581 -0.101 1.00 0.00 C ATOM 415 CG LEU A 30 4.189 18.981 -0.028 1.00 0.00 C ATOM 416 CD1 LEU A 30 3.043 19.013 0.971 1.00 0.00 C ATOM 417 CD2 LEU A 30 5.251 20.007 0.344 1.00 0.00 C ATOM 0 H LEU A 30 4.140 17.827 -2.463 1.00 0.00 H new ATOM 0 HA LEU A 30 6.622 18.018 -1.153 1.00 0.00 H new ATOM 0 HB2 LEU A 30 3.990 16.856 -0.178 1.00 0.00 H new ATOM 0 HB3 LEU A 30 5.317 17.382 0.838 1.00 0.00 H new ATOM 0 HG LEU A 30 3.793 19.235 -1.011 1.00 0.00 H new ATOM 0 HD11 LEU A 30 2.621 20.017 1.009 1.00 0.00 H new ATOM 0 HD12 LEU A 30 2.272 18.307 0.663 1.00 0.00 H new ATOM 0 HD13 LEU A 30 3.413 18.738 1.958 1.00 0.00 H new ATOM 0 HD21 LEU A 30 4.799 20.998 0.391 1.00 0.00 H new ATOM 0 HD22 LEU A 30 5.676 19.755 1.316 1.00 0.00 H new ATOM 0 HD23 LEU A 30 6.040 20.004 -0.409 1.00 0.00 H new ATOM 429 N GLU A 31 7.177 15.642 -0.221 1.00 0.00 N ATOM 430 CA GLU A 31 7.753 14.312 -0.054 1.00 0.00 C ATOM 431 C GLU A 31 6.683 13.303 0.355 1.00 0.00 C ATOM 432 O GLU A 31 6.588 12.217 -0.216 1.00 0.00 O ATOM 433 CB GLU A 31 8.868 14.343 0.994 1.00 0.00 C ATOM 434 CG GLU A 31 9.954 15.362 0.697 1.00 0.00 C ATOM 435 CD GLU A 31 11.310 14.942 1.231 1.00 0.00 C ATOM 436 OE1 GLU A 31 11.562 15.143 2.438 1.00 0.00 O ATOM 437 OE2 GLU A 31 12.119 14.412 0.442 1.00 0.00 O ATOM 0 H GLU A 31 7.500 16.331 0.458 1.00 0.00 H new ATOM 0 HA GLU A 31 8.172 14.003 -1.011 1.00 0.00 H new ATOM 0 HB2 GLU A 31 8.433 14.562 1.969 1.00 0.00 H new ATOM 0 HB3 GLU A 31 9.319 13.353 1.062 1.00 0.00 H new ATOM 0 HG2 GLU A 31 10.022 15.511 -0.381 1.00 0.00 H new ATOM 0 HG3 GLU A 31 9.677 16.321 1.134 1.00 0.00 H new ATOM 444 N VAL A 32 5.881 13.671 1.348 1.00 0.00 N ATOM 445 CA VAL A 32 4.817 12.800 1.835 1.00 0.00 C ATOM 446 C VAL A 32 3.773 12.551 0.752 1.00 0.00 C ATOM 447 O VAL A 32 3.299 11.429 0.581 1.00 0.00 O ATOM 448 CB VAL A 32 4.124 13.398 3.073 1.00 0.00 C ATOM 449 CG1 VAL A 32 5.112 13.541 4.221 1.00 0.00 C ATOM 450 CG2 VAL A 32 3.491 14.739 2.734 1.00 0.00 C ATOM 0 H VAL A 32 5.947 14.567 1.832 1.00 0.00 H new ATOM 0 HA VAL A 32 5.283 11.854 2.111 1.00 0.00 H new ATOM 0 HB VAL A 32 3.333 12.718 3.388 1.00 0.00 H new ATOM 0 HG11 VAL A 32 4.604 13.965 5.087 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.514 12.561 4.480 1.00 0.00 H new ATOM 0 HG13 VAL A 32 5.927 14.199 3.920 1.00 0.00 H new ATOM 0 HG21 VAL A 32 3.006 15.147 3.621 1.00 0.00 H new ATOM 0 HG22 VAL A 32 4.262 15.429 2.392 1.00 0.00 H new ATOM 0 HG23 VAL A 32 2.751 14.603 1.946 1.00 0.00 H new ATOM 460 N GLU A 33 3.420 13.606 0.024 1.00 0.00 N ATOM 461 CA GLU A 33 2.431 13.500 -1.043 1.00 0.00 C ATOM 462 C GLU A 33 2.932 12.591 -2.161 1.00 0.00 C ATOM 463 O GLU A 33 3.594 13.045 -3.096 1.00 0.00 O ATOM 464 CB GLU A 33 2.106 14.886 -1.604 1.00 0.00 C ATOM 465 CG GLU A 33 1.306 15.757 -0.650 1.00 0.00 C ATOM 466 CD GLU A 33 -0.151 15.344 -0.565 1.00 0.00 C ATOM 467 OE1 GLU A 33 -0.450 14.162 -0.833 1.00 0.00 O ATOM 468 OE2 GLU A 33 -0.992 16.205 -0.229 1.00 0.00 O ATOM 0 H GLU A 33 3.803 14.542 0.153 1.00 0.00 H new ATOM 0 HA GLU A 33 1.525 13.063 -0.623 1.00 0.00 H new ATOM 0 HB2 GLU A 33 3.037 15.395 -1.853 1.00 0.00 H new ATOM 0 HB3 GLU A 33 1.547 14.771 -2.533 1.00 0.00 H new ATOM 0 HG2 GLU A 33 1.753 15.707 0.343 1.00 0.00 H new ATOM 0 HG3 GLU A 33 1.367 16.796 -0.975 1.00 0.00 H new ATOM 475 N LEU A 34 2.612 11.305 -2.058 1.00 0.00 N ATOM 476 CA LEU A 34 3.030 10.331 -3.060 1.00 0.00 C ATOM 477 C LEU A 34 2.076 10.331 -4.250 1.00 0.00 C ATOM 478 O LEU A 34 0.877 10.094 -4.097 1.00 0.00 O ATOM 479 CB LEU A 34 3.094 8.933 -2.444 1.00 0.00 C ATOM 480 CG LEU A 34 3.243 7.772 -3.428 1.00 0.00 C ATOM 481 CD1 LEU A 34 4.692 7.626 -3.865 1.00 0.00 C ATOM 482 CD2 LEU A 34 2.738 6.478 -2.806 1.00 0.00 C ATOM 0 H LEU A 34 2.065 10.913 -1.291 1.00 0.00 H new ATOM 0 HA LEU A 34 4.022 10.612 -3.413 1.00 0.00 H new ATOM 0 HB2 LEU A 34 3.932 8.903 -1.748 1.00 0.00 H new ATOM 0 HB3 LEU A 34 2.188 8.774 -1.859 1.00 0.00 H new ATOM 0 HG LEU A 34 2.639 7.988 -4.310 1.00 0.00 H new ATOM 0 HD11 LEU A 34 4.779 6.795 -4.565 1.00 0.00 H new ATOM 0 HD12 LEU A 34 5.020 8.545 -4.350 1.00 0.00 H new ATOM 0 HD13 LEU A 34 5.317 7.433 -2.993 1.00 0.00 H new ATOM 0 HD21 LEU A 34 2.852 5.662 -3.520 1.00 0.00 H new ATOM 0 HD22 LEU A 34 3.315 6.257 -1.908 1.00 0.00 H new ATOM 0 HD23 LEU A 34 1.686 6.587 -2.544 1.00 0.00 H new ATOM 494 N SER A 35 2.616 10.596 -5.436 1.00 0.00 N ATOM 495 CA SER A 35 1.813 10.628 -6.651 1.00 0.00 C ATOM 496 C SER A 35 1.808 9.266 -7.336 1.00 0.00 C ATOM 497 O SER A 35 2.799 8.535 -7.297 1.00 0.00 O ATOM 498 CB SER A 35 2.347 11.693 -7.613 1.00 0.00 C ATOM 499 OG SER A 35 2.407 12.962 -6.986 1.00 0.00 O ATOM 0 H SER A 35 3.607 10.792 -5.580 1.00 0.00 H new ATOM 0 HA SER A 35 0.789 10.879 -6.373 1.00 0.00 H new ATOM 0 HB2 SER A 35 3.340 11.408 -7.961 1.00 0.00 H new ATOM 0 HB3 SER A 35 1.705 11.748 -8.492 1.00 0.00 H new ATOM 0 HG SER A 35 3.291 13.358 -7.133 1.00 0.00 H new ATOM 505 N PHE A 36 0.686 8.929 -7.964 1.00 0.00 N ATOM 506 CA PHE A 36 0.551 7.653 -8.657 1.00 0.00 C ATOM 507 C PHE A 36 -0.421 7.770 -9.828 1.00 0.00 C ATOM 508 O PHE A 36 -1.230 8.697 -9.886 1.00 0.00 O ATOM 509 CB PHE A 36 0.071 6.570 -7.688 1.00 0.00 C ATOM 510 CG PHE A 36 -1.137 6.972 -6.891 1.00 0.00 C ATOM 511 CD1 PHE A 36 -2.389 7.024 -7.485 1.00 0.00 C ATOM 512 CD2 PHE A 36 -1.022 7.298 -5.550 1.00 0.00 C ATOM 513 CE1 PHE A 36 -3.503 7.392 -6.754 1.00 0.00 C ATOM 514 CE2 PHE A 36 -2.133 7.666 -4.814 1.00 0.00 C ATOM 515 CZ PHE A 36 -3.374 7.714 -5.418 1.00 0.00 C ATOM 0 H PHE A 36 -0.143 9.522 -8.007 1.00 0.00 H new ATOM 0 HA PHE A 36 1.530 7.374 -9.046 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -0.160 5.666 -8.251 1.00 0.00 H new ATOM 0 HB3 PHE A 36 0.882 6.321 -7.003 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -2.495 6.774 -8.530 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -0.053 7.264 -5.074 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -4.473 7.428 -7.228 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -2.031 7.916 -3.768 1.00 0.00 H new ATOM 0 HZ PHE A 36 -4.243 8.003 -4.845 1.00 0.00 H new ATOM 525 N ARG A 37 -0.336 6.824 -10.757 1.00 0.00 N ATOM 526 CA ARG A 37 -1.205 6.822 -11.928 1.00 0.00 C ATOM 527 C ARG A 37 -2.272 5.737 -11.809 1.00 0.00 C ATOM 528 O ARG A 37 -2.002 4.635 -11.334 1.00 0.00 O ATOM 529 CB ARG A 37 -0.384 6.608 -13.200 1.00 0.00 C ATOM 530 CG ARG A 37 0.131 7.898 -13.817 1.00 0.00 C ATOM 531 CD ARG A 37 -0.965 8.626 -14.579 1.00 0.00 C ATOM 532 NE ARG A 37 -1.128 8.105 -15.934 1.00 0.00 N ATOM 533 CZ ARG A 37 -1.792 8.743 -16.892 1.00 0.00 C ATOM 534 NH1 ARG A 37 -2.349 9.921 -16.646 1.00 0.00 N ATOM 535 NH2 ARG A 37 -1.898 8.204 -18.100 1.00 0.00 N ATOM 0 H ARG A 37 0.326 6.049 -10.722 1.00 0.00 H new ATOM 0 HA ARG A 37 -1.700 7.791 -11.984 1.00 0.00 H new ATOM 0 HB2 ARG A 37 0.463 5.961 -12.971 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -0.996 6.084 -13.934 1.00 0.00 H new ATOM 0 HG2 ARG A 37 0.523 8.546 -13.034 1.00 0.00 H new ATOM 0 HG3 ARG A 37 0.958 7.676 -14.491 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -1.907 8.531 -14.038 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -0.730 9.689 -14.625 1.00 0.00 H new ATOM 0 HE ARG A 37 -0.709 7.202 -16.157 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -2.268 10.340 -15.719 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -2.858 10.408 -17.383 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -1.470 7.299 -18.294 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -2.408 8.695 -18.834 1.00 0.00 H new ATOM 549 N LYS A 38 -3.485 6.059 -12.245 1.00 0.00 N ATOM 550 CA LYS A 38 -4.594 5.113 -12.190 1.00 0.00 C ATOM 551 C LYS A 38 -4.195 3.771 -12.797 1.00 0.00 C ATOM 552 O LYS A 38 -3.649 3.715 -13.898 1.00 0.00 O ATOM 553 CB LYS A 38 -5.810 5.678 -12.928 1.00 0.00 C ATOM 554 CG LYS A 38 -6.972 4.704 -13.018 1.00 0.00 C ATOM 555 CD LYS A 38 -8.145 5.305 -13.774 1.00 0.00 C ATOM 556 CE LYS A 38 -9.464 4.683 -13.343 1.00 0.00 C ATOM 557 NZ LYS A 38 -10.621 5.573 -13.637 1.00 0.00 N ATOM 0 H LYS A 38 -3.725 6.968 -12.640 1.00 0.00 H new ATOM 0 HA LYS A 38 -4.853 4.955 -11.143 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -6.144 6.583 -12.421 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -5.511 5.968 -13.935 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -6.645 3.791 -13.517 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -7.291 4.422 -12.014 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -8.176 6.381 -13.603 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -8.004 5.156 -14.845 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -9.600 3.730 -13.854 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -9.433 4.470 -12.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -11.501 5.112 -13.328 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -10.505 6.473 -13.129 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -10.667 5.756 -14.660 1.00 0.00 H new ATOM 571 N GLY A 39 -4.474 2.693 -12.071 1.00 0.00 N ATOM 572 CA GLY A 39 -4.138 1.366 -12.556 1.00 0.00 C ATOM 573 C GLY A 39 -2.980 0.748 -11.796 1.00 0.00 C ATOM 574 O GLY A 39 -3.080 -0.379 -11.311 1.00 0.00 O ATOM 0 H GLY A 39 -4.926 2.714 -11.157 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -5.011 0.719 -12.471 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -3.885 1.422 -13.615 1.00 0.00 H new ATOM 578 N GLU A 40 -1.879 1.485 -11.695 1.00 0.00 N ATOM 579 CA GLU A 40 -0.698 1.000 -10.992 1.00 0.00 C ATOM 580 C GLU A 40 -1.091 0.230 -9.734 1.00 0.00 C ATOM 581 O GLU A 40 -2.153 0.465 -9.155 1.00 0.00 O ATOM 582 CB GLU A 40 0.219 2.168 -10.622 1.00 0.00 C ATOM 583 CG GLU A 40 1.103 2.634 -11.767 1.00 0.00 C ATOM 584 CD GLU A 40 2.274 1.705 -12.016 1.00 0.00 C ATOM 585 OE1 GLU A 40 3.297 1.838 -11.313 1.00 0.00 O ATOM 586 OE2 GLU A 40 2.166 0.844 -12.914 1.00 0.00 O ATOM 0 H GLU A 40 -1.780 2.420 -12.091 1.00 0.00 H new ATOM 0 HA GLU A 40 -0.163 0.324 -11.659 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -0.391 3.004 -10.282 1.00 0.00 H new ATOM 0 HB3 GLU A 40 0.850 1.872 -9.784 1.00 0.00 H new ATOM 0 HG2 GLU A 40 0.505 2.710 -12.675 1.00 0.00 H new ATOM 0 HG3 GLU A 40 1.478 3.634 -11.548 1.00 0.00 H new ATOM 593 N HIS A 41 -0.228 -0.690 -9.316 1.00 0.00 N ATOM 594 CA HIS A 41 -0.484 -1.495 -8.127 1.00 0.00 C ATOM 595 C HIS A 41 0.408 -1.054 -6.970 1.00 0.00 C ATOM 596 O HIS A 41 1.572 -1.443 -6.888 1.00 0.00 O ATOM 597 CB HIS A 41 -0.252 -2.976 -8.429 1.00 0.00 C ATOM 598 CG HIS A 41 -1.361 -3.607 -9.214 1.00 0.00 C ATOM 599 ND1 HIS A 41 -1.852 -4.867 -8.943 1.00 0.00 N ATOM 600 CD2 HIS A 41 -2.073 -3.145 -10.268 1.00 0.00 C ATOM 601 CE1 HIS A 41 -2.819 -5.153 -9.796 1.00 0.00 C ATOM 602 NE2 HIS A 41 -2.973 -4.125 -10.611 1.00 0.00 N ATOM 0 H HIS A 41 0.655 -0.897 -9.783 1.00 0.00 H new ATOM 0 HA HIS A 41 -1.524 -1.349 -7.837 1.00 0.00 H new ATOM 0 HB2 HIS A 41 0.681 -3.084 -8.982 1.00 0.00 H new ATOM 0 HB3 HIS A 41 -0.130 -3.515 -7.490 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -1.956 -2.185 -10.750 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -3.387 -6.071 -9.823 1.00 0.00 H new ATOM 0 HE2 HIS A 41 -3.650 -4.068 -11.372 1.00 0.00 H new ATOM 611 N ILE A 42 -0.148 -0.240 -6.079 1.00 0.00 N ATOM 612 CA ILE A 42 0.596 0.254 -4.927 1.00 0.00 C ATOM 613 C ILE A 42 0.572 -0.755 -3.784 1.00 0.00 C ATOM 614 O ILE A 42 -0.454 -1.382 -3.517 1.00 0.00 O ATOM 615 CB ILE A 42 0.032 1.596 -4.425 1.00 0.00 C ATOM 616 CG1 ILE A 42 0.017 2.624 -5.559 1.00 0.00 C ATOM 617 CG2 ILE A 42 0.851 2.108 -3.249 1.00 0.00 C ATOM 618 CD1 ILE A 42 -0.907 3.793 -5.300 1.00 0.00 C ATOM 0 H ILE A 42 -1.111 0.091 -6.133 1.00 0.00 H new ATOM 0 HA ILE A 42 1.625 0.403 -5.256 1.00 0.00 H new ATOM 0 HB ILE A 42 -0.993 1.440 -4.088 1.00 0.00 H new ATOM 0 HG12 ILE A 42 1.029 2.998 -5.713 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -0.285 2.130 -6.483 1.00 0.00 H new ATOM 0 HG21 ILE A 42 0.440 3.057 -2.905 1.00 0.00 H new ATOM 0 HG22 ILE A 42 0.815 1.382 -2.437 1.00 0.00 H new ATOM 0 HG23 ILE A 42 1.885 2.252 -3.561 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -0.868 4.482 -6.144 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -1.927 3.430 -5.175 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -0.593 4.311 -4.394 1.00 0.00 H new ATOM 630 N CYS A 43 1.708 -0.905 -3.111 1.00 0.00 N ATOM 631 CA CYS A 43 1.816 -1.837 -1.994 1.00 0.00 C ATOM 632 C CYS A 43 1.532 -1.136 -0.671 1.00 0.00 C ATOM 633 O CYS A 43 2.180 -0.147 -0.327 1.00 0.00 O ATOM 634 CB CYS A 43 3.211 -2.466 -1.962 1.00 0.00 C ATOM 635 SG CYS A 43 3.280 -4.064 -1.119 1.00 0.00 S ATOM 0 H CYS A 43 2.566 -0.394 -3.319 1.00 0.00 H new ATOM 0 HA CYS A 43 1.073 -2.622 -2.135 1.00 0.00 H new ATOM 0 HB2 CYS A 43 3.565 -2.591 -2.985 1.00 0.00 H new ATOM 0 HB3 CYS A 43 3.897 -1.777 -1.469 1.00 0.00 H new ATOM 0 HG CYS A 43 4.499 -4.516 -1.145 1.00 0.00 H new ATOM 641 N LEU A 44 0.556 -1.652 0.069 1.00 0.00 N ATOM 642 CA LEU A 44 0.183 -1.075 1.355 1.00 0.00 C ATOM 643 C LEU A 44 1.071 -1.614 2.472 1.00 0.00 C ATOM 644 O LEU A 44 0.718 -2.583 3.146 1.00 0.00 O ATOM 645 CB LEU A 44 -1.285 -1.375 1.665 1.00 0.00 C ATOM 646 CG LEU A 44 -2.299 -0.918 0.617 1.00 0.00 C ATOM 647 CD1 LEU A 44 -3.693 -1.412 0.971 1.00 0.00 C ATOM 648 CD2 LEU A 44 -2.286 0.598 0.486 1.00 0.00 C ATOM 0 H LEU A 44 0.009 -2.469 -0.200 1.00 0.00 H new ATOM 0 HA LEU A 44 0.322 0.004 1.295 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -1.394 -2.451 1.802 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -1.538 -0.905 2.615 1.00 0.00 H new ATOM 0 HG LEU A 44 -2.017 -1.348 -0.344 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -4.401 -1.077 0.213 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -3.694 -2.501 1.012 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -3.985 -1.013 1.942 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -3.014 0.905 -0.265 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -2.542 1.048 1.445 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -1.292 0.929 0.184 1.00 0.00 H new ATOM 660 N ILE A 45 2.222 -0.979 2.665 1.00 0.00 N ATOM 661 CA ILE A 45 3.158 -1.393 3.703 1.00 0.00 C ATOM 662 C ILE A 45 2.536 -1.260 5.089 1.00 0.00 C ATOM 663 O ILE A 45 2.417 -2.240 5.823 1.00 0.00 O ATOM 664 CB ILE A 45 4.457 -0.566 3.652 1.00 0.00 C ATOM 665 CG1 ILE A 45 5.175 -0.783 2.319 1.00 0.00 C ATOM 666 CG2 ILE A 45 5.364 -0.934 4.816 1.00 0.00 C ATOM 667 CD1 ILE A 45 6.094 0.355 1.935 1.00 0.00 C ATOM 0 H ILE A 45 2.529 -0.176 2.116 1.00 0.00 H new ATOM 0 HA ILE A 45 3.396 -2.440 3.514 1.00 0.00 H new ATOM 0 HB ILE A 45 4.201 0.490 3.736 1.00 0.00 H new ATOM 0 HG12 ILE A 45 5.755 -1.705 2.374 1.00 0.00 H new ATOM 0 HG13 ILE A 45 4.432 -0.920 1.533 1.00 0.00 H new ATOM 0 HG21 ILE A 45 6.278 -0.342 4.767 1.00 0.00 H new ATOM 0 HG22 ILE A 45 4.850 -0.731 5.756 1.00 0.00 H new ATOM 0 HG23 ILE A 45 5.615 -1.993 4.761 1.00 0.00 H new ATOM 0 HD11 ILE A 45 6.569 0.133 0.979 1.00 0.00 H new ATOM 0 HD12 ILE A 45 5.517 1.275 1.848 1.00 0.00 H new ATOM 0 HD13 ILE A 45 6.860 0.479 2.701 1.00 0.00 H new ATOM 679 N ARG A 46 2.140 -0.040 5.438 1.00 0.00 N ATOM 680 CA ARG A 46 1.530 0.222 6.737 1.00 0.00 C ATOM 681 C ARG A 46 0.485 1.328 6.633 1.00 0.00 C ATOM 682 O ARG A 46 0.581 2.210 5.778 1.00 0.00 O ATOM 683 CB ARG A 46 2.601 0.610 7.758 1.00 0.00 C ATOM 684 CG ARG A 46 3.451 1.794 7.328 1.00 0.00 C ATOM 685 CD ARG A 46 2.849 3.110 7.793 1.00 0.00 C ATOM 686 NE ARG A 46 3.100 3.357 9.210 1.00 0.00 N ATOM 687 CZ ARG A 46 3.113 4.569 9.754 1.00 0.00 C ATOM 688 NH1 ARG A 46 2.889 5.639 9.003 1.00 0.00 N ATOM 689 NH2 ARG A 46 3.348 4.713 11.052 1.00 0.00 N ATOM 0 H ARG A 46 2.230 0.782 4.840 1.00 0.00 H new ATOM 0 HA ARG A 46 1.035 -0.691 7.070 1.00 0.00 H new ATOM 0 HB2 ARG A 46 2.118 0.845 8.707 1.00 0.00 H new ATOM 0 HB3 ARG A 46 3.250 -0.248 7.935 1.00 0.00 H new ATOM 0 HG2 ARG A 46 4.456 1.688 7.736 1.00 0.00 H new ATOM 0 HG3 ARG A 46 3.546 1.800 6.242 1.00 0.00 H new ATOM 0 HD2 ARG A 46 3.265 3.927 7.204 1.00 0.00 H new ATOM 0 HD3 ARG A 46 1.774 3.101 7.612 1.00 0.00 H new ATOM 0 HE ARG A 46 3.275 2.555 9.815 1.00 0.00 H new ATOM 0 HH11 ARG A 46 2.706 5.533 8.005 1.00 0.00 H new ATOM 0 HH12 ARG A 46 2.900 6.568 9.423 1.00 0.00 H new ATOM 0 HH21 ARG A 46 3.519 3.893 11.633 1.00 0.00 H new ATOM 0 HH22 ARG A 46 3.358 5.644 11.468 1.00 0.00 H new ATOM 703 N LYS A 47 -0.514 1.276 7.507 1.00 0.00 N ATOM 704 CA LYS A 47 -1.577 2.273 7.516 1.00 0.00 C ATOM 705 C LYS A 47 -1.191 3.473 8.376 1.00 0.00 C ATOM 706 O LYS A 47 -1.367 3.458 9.594 1.00 0.00 O ATOM 707 CB LYS A 47 -2.878 1.657 8.036 1.00 0.00 C ATOM 708 CG LYS A 47 -4.127 2.295 7.454 1.00 0.00 C ATOM 709 CD LYS A 47 -5.361 1.447 7.716 1.00 0.00 C ATOM 710 CE LYS A 47 -6.631 2.281 7.667 1.00 0.00 C ATOM 711 NZ LYS A 47 -7.771 1.594 8.336 1.00 0.00 N ATOM 0 H LYS A 47 -0.610 0.552 8.220 1.00 0.00 H new ATOM 0 HA LYS A 47 -1.728 2.616 6.492 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -2.883 0.592 7.806 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -2.905 1.749 9.122 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -4.266 3.285 7.887 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -4.000 2.432 6.380 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -5.420 0.649 6.975 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -5.275 0.970 8.692 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -6.453 3.243 8.149 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -6.890 2.488 6.629 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -8.618 2.194 8.282 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -7.957 0.688 7.861 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -7.534 1.419 9.333 1.00 0.00 H new ATOM 725 N VAL A 48 -0.666 4.512 7.735 1.00 0.00 N ATOM 726 CA VAL A 48 -0.258 5.721 8.440 1.00 0.00 C ATOM 727 C VAL A 48 -1.385 6.249 9.320 1.00 0.00 C ATOM 728 O VAL A 48 -1.172 6.587 10.483 1.00 0.00 O ATOM 729 CB VAL A 48 0.174 6.825 7.458 1.00 0.00 C ATOM 730 CG1 VAL A 48 -0.926 7.099 6.444 1.00 0.00 C ATOM 731 CG2 VAL A 48 0.544 8.093 8.213 1.00 0.00 C ATOM 0 H VAL A 48 -0.513 4.541 6.727 1.00 0.00 H new ATOM 0 HA VAL A 48 0.592 5.451 9.066 1.00 0.00 H new ATOM 0 HB VAL A 48 1.055 6.482 6.916 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -0.602 7.882 5.759 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -1.137 6.189 5.882 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -1.828 7.422 6.964 1.00 0.00 H new ATOM 0 HG21 VAL A 48 0.847 8.863 7.504 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -0.318 8.442 8.782 1.00 0.00 H new ATOM 0 HG23 VAL A 48 1.368 7.883 8.895 1.00 0.00 H new ATOM 741 N ASN A 49 -2.586 6.319 8.756 1.00 0.00 N ATOM 742 CA ASN A 49 -3.749 6.807 9.488 1.00 0.00 C ATOM 743 C ASN A 49 -5.004 6.040 9.090 1.00 0.00 C ATOM 744 O ASN A 49 -5.031 5.363 8.063 1.00 0.00 O ATOM 745 CB ASN A 49 -3.947 8.303 9.233 1.00 0.00 C ATOM 746 CG ASN A 49 -3.015 9.161 10.066 1.00 0.00 C ATOM 747 OD1 ASN A 49 -2.817 8.907 11.254 1.00 0.00 O ATOM 748 ND2 ASN A 49 -2.438 10.182 9.445 1.00 0.00 N ATOM 0 H ASN A 49 -2.780 6.044 7.793 1.00 0.00 H new ATOM 0 HA ASN A 49 -3.571 6.647 10.551 1.00 0.00 H new ATOM 0 HB2 ASN A 49 -3.782 8.513 8.176 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -4.980 8.573 9.455 1.00 0.00 H new ATOM 0 HD21 ASN A 49 -1.801 10.794 9.954 1.00 0.00 H new ATOM 0 HD22 ASN A 49 -2.632 10.354 8.459 1.00 0.00 H new ATOM 755 N GLU A 50 -6.045 6.152 9.909 1.00 0.00 N ATOM 756 CA GLU A 50 -7.305 5.468 9.642 1.00 0.00 C ATOM 757 C GLU A 50 -7.865 5.872 8.281 1.00 0.00 C ATOM 758 O GLU A 50 -8.788 5.243 7.765 1.00 0.00 O ATOM 759 CB GLU A 50 -8.325 5.783 10.738 1.00 0.00 C ATOM 760 CG GLU A 50 -8.343 7.245 11.151 1.00 0.00 C ATOM 761 CD GLU A 50 -7.384 7.542 12.287 1.00 0.00 C ATOM 762 OE1 GLU A 50 -7.784 7.387 13.459 1.00 0.00 O ATOM 763 OE2 GLU A 50 -6.231 7.931 12.002 1.00 0.00 O ATOM 0 H GLU A 50 -6.041 6.710 10.763 1.00 0.00 H new ATOM 0 HA GLU A 50 -7.111 4.395 9.633 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -9.319 5.500 10.390 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -8.107 5.170 11.612 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -8.086 7.865 10.292 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -9.354 7.521 11.452 1.00 0.00 H new ATOM 770 N ASN A 51 -7.299 6.927 7.704 1.00 0.00 N ATOM 771 CA ASN A 51 -7.741 7.417 6.403 1.00 0.00 C ATOM 772 C ASN A 51 -6.599 7.380 5.392 1.00 0.00 C ATOM 773 O ASN A 51 -6.734 6.808 4.310 1.00 0.00 O ATOM 774 CB ASN A 51 -8.281 8.842 6.528 1.00 0.00 C ATOM 775 CG ASN A 51 -9.165 9.021 7.748 1.00 0.00 C ATOM 776 OD1 ASN A 51 -8.867 9.825 8.632 1.00 0.00 O ATOM 777 ND2 ASN A 51 -10.259 8.271 7.800 1.00 0.00 N ATOM 0 H ASN A 51 -6.533 7.459 8.117 1.00 0.00 H new ATOM 0 HA ASN A 51 -8.538 6.764 6.048 1.00 0.00 H new ATOM 0 HB2 ASN A 51 -7.446 9.541 6.582 1.00 0.00 H new ATOM 0 HB3 ASN A 51 -8.848 9.092 5.632 1.00 0.00 H new ATOM 0 HD21 ASN A 51 -10.893 8.348 8.596 1.00 0.00 H new ATOM 0 HD22 ASN A 51 -10.466 7.618 7.044 1.00 0.00 H new ATOM 784 N TRP A 52 -5.477 7.992 5.751 1.00 0.00 N ATOM 785 CA TRP A 52 -4.312 8.030 4.875 1.00 0.00 C ATOM 786 C TRP A 52 -3.610 6.676 4.847 1.00 0.00 C ATOM 787 O TRP A 52 -3.588 5.957 5.845 1.00 0.00 O ATOM 788 CB TRP A 52 -3.337 9.114 5.335 1.00 0.00 C ATOM 789 CG TRP A 52 -3.912 10.498 5.265 1.00 0.00 C ATOM 790 CD1 TRP A 52 -4.878 11.025 6.073 1.00 0.00 C ATOM 791 CD2 TRP A 52 -3.556 11.527 4.336 1.00 0.00 C ATOM 792 NE1 TRP A 52 -5.145 12.321 5.702 1.00 0.00 N ATOM 793 CE2 TRP A 52 -4.347 12.653 4.639 1.00 0.00 C ATOM 794 CE3 TRP A 52 -2.646 11.608 3.279 1.00 0.00 C ATOM 795 CZ2 TRP A 52 -4.254 13.843 3.922 1.00 0.00 C ATOM 796 CZ3 TRP A 52 -2.555 12.790 2.567 1.00 0.00 C ATOM 797 CH2 TRP A 52 -3.355 13.894 2.892 1.00 0.00 C ATOM 0 H TRP A 52 -5.349 8.469 6.643 1.00 0.00 H new ATOM 0 HA TRP A 52 -4.653 8.264 3.867 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -3.031 8.907 6.360 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -2.439 9.070 4.719 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -5.361 10.501 6.884 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -5.827 12.936 6.146 1.00 0.00 H new ATOM 0 HE3 TRP A 52 -2.025 10.763 3.023 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -4.869 14.695 4.170 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 -1.856 12.864 1.747 1.00 0.00 H new ATOM 0 HH2 TRP A 52 -3.260 14.804 2.318 1.00 0.00 H new ATOM 808 N TYR A 53 -3.037 6.336 3.698 1.00 0.00 N ATOM 809 CA TYR A 53 -2.335 5.069 3.539 1.00 0.00 C ATOM 810 C TYR A 53 -0.897 5.295 3.081 1.00 0.00 C ATOM 811 O TYR A 53 -0.648 6.021 2.120 1.00 0.00 O ATOM 812 CB TYR A 53 -3.068 4.178 2.534 1.00 0.00 C ATOM 813 CG TYR A 53 -4.199 3.381 3.142 1.00 0.00 C ATOM 814 CD1 TYR A 53 -3.947 2.209 3.846 1.00 0.00 C ATOM 815 CD2 TYR A 53 -5.517 3.798 3.014 1.00 0.00 C ATOM 816 CE1 TYR A 53 -4.977 1.476 4.404 1.00 0.00 C ATOM 817 CE2 TYR A 53 -6.553 3.072 3.570 1.00 0.00 C ATOM 818 CZ TYR A 53 -6.279 1.912 4.263 1.00 0.00 C ATOM 819 OH TYR A 53 -7.307 1.185 4.818 1.00 0.00 O ATOM 0 H TYR A 53 -3.045 6.921 2.862 1.00 0.00 H new ATOM 0 HA TYR A 53 -2.314 4.571 4.508 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -3.464 4.800 1.731 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -2.353 3.491 2.082 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -2.929 1.866 3.959 1.00 0.00 H new ATOM 0 HD2 TYR A 53 -5.736 4.705 2.471 1.00 0.00 H new ATOM 0 HE1 TYR A 53 -4.764 0.567 4.947 1.00 0.00 H new ATOM 0 HE2 TYR A 53 -7.573 3.412 3.462 1.00 0.00 H new ATOM 0 HH TYR A 53 -8.160 1.628 4.629 1.00 0.00 H new ATOM 829 N GLU A 54 0.044 4.666 3.778 1.00 0.00 N ATOM 830 CA GLU A 54 1.458 4.799 3.444 1.00 0.00 C ATOM 831 C GLU A 54 1.942 3.594 2.642 1.00 0.00 C ATOM 832 O GLU A 54 2.057 2.489 3.170 1.00 0.00 O ATOM 833 CB GLU A 54 2.294 4.948 4.716 1.00 0.00 C ATOM 834 CG GLU A 54 3.781 5.112 4.453 1.00 0.00 C ATOM 835 CD GLU A 54 4.525 5.681 5.644 1.00 0.00 C ATOM 836 OE1 GLU A 54 4.531 6.919 5.805 1.00 0.00 O ATOM 837 OE2 GLU A 54 5.104 4.888 6.416 1.00 0.00 O ATOM 0 H GLU A 54 -0.146 4.060 4.576 1.00 0.00 H new ATOM 0 HA GLU A 54 1.578 5.693 2.833 1.00 0.00 H new ATOM 0 HB2 GLU A 54 1.936 5.811 5.277 1.00 0.00 H new ATOM 0 HB3 GLU A 54 2.140 4.072 5.346 1.00 0.00 H new ATOM 0 HG2 GLU A 54 4.209 4.144 4.191 1.00 0.00 H new ATOM 0 HG3 GLU A 54 3.924 5.767 3.593 1.00 0.00 H new ATOM 844 N GLY A 55 2.225 3.818 1.362 1.00 0.00 N ATOM 845 CA GLY A 55 2.692 2.742 0.507 1.00 0.00 C ATOM 846 C GLY A 55 3.876 3.153 -0.345 1.00 0.00 C ATOM 847 O GLY A 55 4.328 4.297 -0.283 1.00 0.00 O ATOM 0 H GLY A 55 2.139 4.725 0.902 1.00 0.00 H new ATOM 0 HA2 GLY A 55 2.971 1.887 1.123 1.00 0.00 H new ATOM 0 HA3 GLY A 55 1.878 2.417 -0.140 1.00 0.00 H new ATOM 851 N ARG A 56 4.382 2.219 -1.144 1.00 0.00 N ATOM 852 CA ARG A 56 5.523 2.489 -2.011 1.00 0.00 C ATOM 853 C ARG A 56 5.258 1.991 -3.429 1.00 0.00 C ATOM 854 O ARG A 56 4.772 0.877 -3.625 1.00 0.00 O ATOM 855 CB ARG A 56 6.783 1.825 -1.452 1.00 0.00 C ATOM 856 CG ARG A 56 6.838 0.325 -1.692 1.00 0.00 C ATOM 857 CD ARG A 56 7.519 -0.004 -3.010 1.00 0.00 C ATOM 858 NE ARG A 56 8.183 -1.305 -2.973 1.00 0.00 N ATOM 859 CZ ARG A 56 7.561 -2.453 -3.213 1.00 0.00 C ATOM 860 NH1 ARG A 56 6.268 -2.463 -3.507 1.00 0.00 N ATOM 861 NH2 ARG A 56 8.232 -3.597 -3.161 1.00 0.00 N ATOM 0 H ARG A 56 4.019 1.268 -1.209 1.00 0.00 H new ATOM 0 HA ARG A 56 5.674 3.568 -2.046 1.00 0.00 H new ATOM 0 HB2 ARG A 56 7.659 2.289 -1.904 1.00 0.00 H new ATOM 0 HB3 ARG A 56 6.839 2.015 -0.380 1.00 0.00 H new ATOM 0 HG2 ARG A 56 7.375 -0.156 -0.874 1.00 0.00 H new ATOM 0 HG3 ARG A 56 5.827 -0.082 -1.692 1.00 0.00 H new ATOM 0 HD2 ARG A 56 6.780 0.003 -3.812 1.00 0.00 H new ATOM 0 HD3 ARG A 56 8.250 0.770 -3.243 1.00 0.00 H new ATOM 0 HE ARG A 56 9.178 -1.333 -2.751 1.00 0.00 H new ATOM 0 HH11 ARG A 56 5.748 -1.587 -3.549 1.00 0.00 H new ATOM 0 HH12 ARG A 56 5.794 -3.347 -3.691 1.00 0.00 H new ATOM 0 HH21 ARG A 56 9.227 -3.595 -2.936 1.00 0.00 H new ATOM 0 HH22 ARG A 56 7.753 -4.478 -3.346 1.00 0.00 H new ATOM 875 N ILE A 57 5.580 2.823 -4.413 1.00 0.00 N ATOM 876 CA ILE A 57 5.378 2.467 -5.811 1.00 0.00 C ATOM 877 C ILE A 57 6.279 1.306 -6.219 1.00 0.00 C ATOM 878 O ILE A 57 7.504 1.431 -6.236 1.00 0.00 O ATOM 879 CB ILE A 57 5.650 3.664 -6.742 1.00 0.00 C ATOM 880 CG1 ILE A 57 4.735 4.836 -6.383 1.00 0.00 C ATOM 881 CG2 ILE A 57 5.455 3.260 -8.196 1.00 0.00 C ATOM 882 CD1 ILE A 57 3.263 4.523 -6.535 1.00 0.00 C ATOM 0 H ILE A 57 5.982 3.749 -4.268 1.00 0.00 H new ATOM 0 HA ILE A 57 4.335 2.167 -5.912 1.00 0.00 H new ATOM 0 HB ILE A 57 6.684 3.980 -6.608 1.00 0.00 H new ATOM 0 HG12 ILE A 57 4.930 5.136 -5.353 1.00 0.00 H new ATOM 0 HG13 ILE A 57 4.984 5.688 -7.016 1.00 0.00 H new ATOM 0 HG21 ILE A 57 5.651 4.117 -8.841 1.00 0.00 H new ATOM 0 HG22 ILE A 57 6.144 2.453 -8.445 1.00 0.00 H new ATOM 0 HG23 ILE A 57 4.430 2.921 -8.345 1.00 0.00 H new ATOM 0 HD11 ILE A 57 2.675 5.399 -6.263 1.00 0.00 H new ATOM 0 HD12 ILE A 57 3.054 4.252 -7.570 1.00 0.00 H new ATOM 0 HD13 ILE A 57 2.998 3.692 -5.882 1.00 0.00 H new ATOM 894 N THR A 58 5.664 0.175 -6.548 1.00 0.00 N ATOM 895 CA THR A 58 6.409 -1.010 -6.956 1.00 0.00 C ATOM 896 C THR A 58 7.321 -0.704 -8.138 1.00 0.00 C ATOM 897 O THR A 58 6.996 0.122 -8.989 1.00 0.00 O ATOM 898 CB THR A 58 5.464 -2.164 -7.337 1.00 0.00 C ATOM 899 OG1 THR A 58 6.224 -3.339 -7.644 1.00 0.00 O ATOM 900 CG2 THR A 58 4.601 -1.786 -8.532 1.00 0.00 C ATOM 0 H THR A 58 4.651 0.054 -6.540 1.00 0.00 H new ATOM 0 HA THR A 58 7.014 -1.313 -6.102 1.00 0.00 H new ATOM 0 HB THR A 58 4.812 -2.365 -6.487 1.00 0.00 H new ATOM 0 HG1 THR A 58 5.615 -4.069 -7.884 1.00 0.00 H new ATOM 0 HG21 THR A 58 3.942 -2.617 -8.782 1.00 0.00 H new ATOM 0 HG22 THR A 58 4.002 -0.909 -8.285 1.00 0.00 H new ATOM 0 HG23 THR A 58 5.240 -1.560 -9.386 1.00 0.00 H new ATOM 908 N GLY A 59 8.467 -1.377 -8.185 1.00 0.00 N ATOM 909 CA GLY A 59 9.410 -1.164 -9.268 1.00 0.00 C ATOM 910 C GLY A 59 10.319 0.022 -9.019 1.00 0.00 C ATOM 911 O GLY A 59 11.527 -0.052 -9.247 1.00 0.00 O ATOM 0 H GLY A 59 8.759 -2.066 -7.492 1.00 0.00 H new ATOM 0 HA2 GLY A 59 10.016 -2.061 -9.400 1.00 0.00 H new ATOM 0 HA3 GLY A 59 8.862 -1.009 -10.198 1.00 0.00 H new ATOM 915 N THR A 60 9.738 1.124 -8.553 1.00 0.00 N ATOM 916 CA THR A 60 10.504 2.332 -8.275 1.00 0.00 C ATOM 917 C THR A 60 10.772 2.484 -6.782 1.00 0.00 C ATOM 918 O THR A 60 10.075 1.900 -5.955 1.00 0.00 O ATOM 919 CB THR A 60 9.774 3.589 -8.785 1.00 0.00 C ATOM 920 OG1 THR A 60 8.500 3.711 -8.141 1.00 0.00 O ATOM 921 CG2 THR A 60 9.581 3.529 -10.293 1.00 0.00 C ATOM 0 H THR A 60 8.740 1.204 -8.360 1.00 0.00 H new ATOM 0 HA THR A 60 11.453 2.232 -8.802 1.00 0.00 H new ATOM 0 HB THR A 60 10.386 4.459 -8.547 1.00 0.00 H new ATOM 0 HG1 THR A 60 8.365 2.952 -7.536 1.00 0.00 H new ATOM 0 HG21 THR A 60 9.063 4.427 -10.630 1.00 0.00 H new ATOM 0 HG22 THR A 60 10.553 3.466 -10.782 1.00 0.00 H new ATOM 0 HG23 THR A 60 8.988 2.651 -10.549 1.00 0.00 H new ATOM 929 N GLY A 61 11.786 3.275 -6.445 1.00 0.00 N ATOM 930 CA GLY A 61 12.126 3.490 -5.051 1.00 0.00 C ATOM 931 C GLY A 61 11.363 4.648 -4.439 1.00 0.00 C ATOM 932 O GLY A 61 11.917 5.423 -3.659 1.00 0.00 O ATOM 0 H GLY A 61 12.378 3.770 -7.112 1.00 0.00 H new ATOM 0 HA2 GLY A 61 11.917 2.582 -4.485 1.00 0.00 H new ATOM 0 HA3 GLY A 61 13.196 3.679 -4.966 1.00 0.00 H new ATOM 936 N ARG A 62 10.088 4.768 -4.796 1.00 0.00 N ATOM 937 CA ARG A 62 9.248 5.843 -4.278 1.00 0.00 C ATOM 938 C ARG A 62 8.464 5.378 -3.054 1.00 0.00 C ATOM 939 O ARG A 62 8.239 4.183 -2.866 1.00 0.00 O ATOM 940 CB ARG A 62 8.282 6.329 -5.361 1.00 0.00 C ATOM 941 CG ARG A 62 8.976 6.801 -6.628 1.00 0.00 C ATOM 942 CD ARG A 62 7.980 7.036 -7.753 1.00 0.00 C ATOM 943 NE ARG A 62 7.061 8.130 -7.449 1.00 0.00 N ATOM 944 CZ ARG A 62 7.392 9.414 -7.537 1.00 0.00 C ATOM 945 NH1 ARG A 62 8.612 9.763 -7.918 1.00 0.00 N ATOM 946 NH2 ARG A 62 6.499 10.351 -7.245 1.00 0.00 N ATOM 0 H ARG A 62 9.614 4.135 -5.441 1.00 0.00 H new ATOM 0 HA ARG A 62 9.896 6.667 -3.981 1.00 0.00 H new ATOM 0 HB2 ARG A 62 7.595 5.521 -5.612 1.00 0.00 H new ATOM 0 HB3 ARG A 62 7.681 7.145 -4.960 1.00 0.00 H new ATOM 0 HG2 ARG A 62 9.521 7.723 -6.424 1.00 0.00 H new ATOM 0 HG3 ARG A 62 9.711 6.059 -6.940 1.00 0.00 H new ATOM 0 HD2 ARG A 62 8.519 7.260 -8.674 1.00 0.00 H new ATOM 0 HD3 ARG A 62 7.411 6.123 -7.931 1.00 0.00 H new ATOM 0 HE ARG A 62 6.113 7.896 -7.153 1.00 0.00 H new ATOM 0 HH11 ARG A 62 9.300 9.045 -8.145 1.00 0.00 H new ATOM 0 HH12 ARG A 62 8.863 10.749 -7.985 1.00 0.00 H new ATOM 0 HH21 ARG A 62 5.558 10.086 -6.953 1.00 0.00 H new ATOM 0 HH22 ARG A 62 6.753 11.337 -7.313 1.00 0.00 H new ATOM 960 N GLN A 63 8.053 6.332 -2.224 1.00 0.00 N ATOM 961 CA GLN A 63 7.297 6.021 -1.018 1.00 0.00 C ATOM 962 C GLN A 63 6.652 7.276 -0.440 1.00 0.00 C ATOM 963 O GLN A 63 7.174 8.380 -0.591 1.00 0.00 O ATOM 964 CB GLN A 63 8.207 5.374 0.028 1.00 0.00 C ATOM 965 CG GLN A 63 7.477 4.956 1.294 1.00 0.00 C ATOM 966 CD GLN A 63 8.424 4.633 2.433 1.00 0.00 C ATOM 967 OE1 GLN A 63 9.425 5.321 2.638 1.00 0.00 O ATOM 968 NE2 GLN A 63 8.113 3.581 3.182 1.00 0.00 N ATOM 0 H GLN A 63 8.231 7.326 -2.365 1.00 0.00 H new ATOM 0 HA GLN A 63 6.507 5.319 -1.287 1.00 0.00 H new ATOM 0 HB2 GLN A 63 8.686 4.499 -0.411 1.00 0.00 H new ATOM 0 HB3 GLN A 63 9.000 6.074 0.290 1.00 0.00 H new ATOM 0 HG2 GLN A 63 6.804 5.756 1.602 1.00 0.00 H new ATOM 0 HG3 GLN A 63 6.859 4.084 1.082 1.00 0.00 H new ATOM 0 HE21 GLN A 63 7.274 3.039 2.977 1.00 0.00 H new ATOM 0 HE22 GLN A 63 8.713 3.315 3.963 1.00 0.00 H new ATOM 977 N GLY A 64 5.511 7.099 0.221 1.00 0.00 N ATOM 978 CA GLY A 64 4.814 8.227 0.811 1.00 0.00 C ATOM 979 C GLY A 64 3.381 7.894 1.180 1.00 0.00 C ATOM 980 O GLY A 64 2.953 6.745 1.059 1.00 0.00 O ATOM 0 H GLY A 64 5.058 6.196 0.358 1.00 0.00 H new ATOM 0 HA2 GLY A 64 5.349 8.555 1.702 1.00 0.00 H new ATOM 0 HA3 GLY A 64 4.821 9.062 0.110 1.00 0.00 H new ATOM 984 N ILE A 65 2.640 8.899 1.632 1.00 0.00 N ATOM 985 CA ILE A 65 1.248 8.706 2.020 1.00 0.00 C ATOM 986 C ILE A 65 0.301 9.307 0.987 1.00 0.00 C ATOM 987 O ILE A 65 0.648 10.262 0.291 1.00 0.00 O ATOM 988 CB ILE A 65 0.955 9.334 3.395 1.00 0.00 C ATOM 989 CG1 ILE A 65 1.204 10.842 3.355 1.00 0.00 C ATOM 990 CG2 ILE A 65 1.810 8.679 4.469 1.00 0.00 C ATOM 991 CD1 ILE A 65 0.370 11.620 4.350 1.00 0.00 C ATOM 0 H ILE A 65 2.979 9.855 1.739 1.00 0.00 H new ATOM 0 HA ILE A 65 1.083 7.630 2.078 1.00 0.00 H new ATOM 0 HB ILE A 65 -0.094 9.165 3.639 1.00 0.00 H new ATOM 0 HG12 ILE A 65 2.259 11.033 3.550 1.00 0.00 H new ATOM 0 HG13 ILE A 65 0.994 11.210 2.351 1.00 0.00 H new ATOM 0 HG21 ILE A 65 1.592 9.134 5.435 1.00 0.00 H new ATOM 0 HG22 ILE A 65 1.588 7.613 4.511 1.00 0.00 H new ATOM 0 HG23 ILE A 65 2.864 8.821 4.231 1.00 0.00 H new ATOM 0 HD11 ILE A 65 0.599 12.682 4.265 1.00 0.00 H new ATOM 0 HD12 ILE A 65 -0.688 11.459 4.142 1.00 0.00 H new ATOM 0 HD13 ILE A 65 0.597 11.279 5.360 1.00 0.00 H new ATOM 1003 N PHE A 66 -0.898 8.743 0.892 1.00 0.00 N ATOM 1004 CA PHE A 66 -1.897 9.224 -0.055 1.00 0.00 C ATOM 1005 C PHE A 66 -3.309 8.955 0.459 1.00 0.00 C ATOM 1006 O PHE A 66 -3.537 8.078 1.292 1.00 0.00 O ATOM 1007 CB PHE A 66 -1.703 8.555 -1.417 1.00 0.00 C ATOM 1008 CG PHE A 66 -1.366 7.094 -1.325 1.00 0.00 C ATOM 1009 CD1 PHE A 66 -0.066 6.684 -1.073 1.00 0.00 C ATOM 1010 CD2 PHE A 66 -2.348 6.130 -1.489 1.00 0.00 C ATOM 1011 CE1 PHE A 66 0.247 5.341 -0.989 1.00 0.00 C ATOM 1012 CE2 PHE A 66 -2.041 4.786 -1.405 1.00 0.00 C ATOM 1013 CZ PHE A 66 -0.742 4.391 -1.153 1.00 0.00 C ATOM 0 H PHE A 66 -1.202 7.952 1.460 1.00 0.00 H new ATOM 0 HA PHE A 66 -1.768 10.301 -0.164 1.00 0.00 H new ATOM 0 HB2 PHE A 66 -2.614 8.673 -2.004 1.00 0.00 H new ATOM 0 HB3 PHE A 66 -0.908 9.070 -1.956 1.00 0.00 H new ATOM 0 HD1 PHE A 66 0.711 7.423 -0.941 1.00 0.00 H new ATOM 0 HD2 PHE A 66 -3.366 6.433 -1.685 1.00 0.00 H new ATOM 0 HE1 PHE A 66 1.264 5.034 -0.795 1.00 0.00 H new ATOM 0 HE2 PHE A 66 -2.816 4.045 -1.536 1.00 0.00 H new ATOM 0 HZ PHE A 66 -0.500 3.341 -1.084 1.00 0.00 H new ATOM 1023 N PRO A 67 -4.280 9.729 -0.048 1.00 0.00 N ATOM 1024 CA PRO A 67 -5.686 9.594 0.345 1.00 0.00 C ATOM 1025 C PRO A 67 -6.311 8.302 -0.171 1.00 0.00 C ATOM 1026 O PRO A 67 -6.261 8.012 -1.366 1.00 0.00 O ATOM 1027 CB PRO A 67 -6.354 10.809 -0.305 1.00 0.00 C ATOM 1028 CG PRO A 67 -5.481 11.145 -1.465 1.00 0.00 C ATOM 1029 CD PRO A 67 -4.081 10.795 -1.044 1.00 0.00 C ATOM 0 HA PRO A 67 -5.805 9.554 1.428 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -7.369 10.578 -0.627 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -6.424 11.643 0.393 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -5.775 10.581 -2.351 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -5.559 12.202 -1.719 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -3.482 10.450 -1.887 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -3.564 11.654 -0.616 1.00 0.00 H new ATOM 1037 N ALA A 68 -6.899 7.531 0.737 1.00 0.00 N ATOM 1038 CA ALA A 68 -7.535 6.272 0.373 1.00 0.00 C ATOM 1039 C ALA A 68 -8.606 6.486 -0.692 1.00 0.00 C ATOM 1040 O ALA A 68 -8.560 5.880 -1.762 1.00 0.00 O ATOM 1041 CB ALA A 68 -8.137 5.609 1.604 1.00 0.00 C ATOM 0 H ALA A 68 -6.948 7.757 1.731 1.00 0.00 H new ATOM 0 HA ALA A 68 -6.772 5.615 -0.043 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -8.609 4.669 1.317 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -7.351 5.412 2.333 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -8.883 6.270 2.045 1.00 0.00 H new ATOM 1047 N SER A 69 -9.569 7.350 -0.390 1.00 0.00 N ATOM 1048 CA SER A 69 -10.655 7.641 -1.321 1.00 0.00 C ATOM 1049 C SER A 69 -10.148 7.652 -2.759 1.00 0.00 C ATOM 1050 O SER A 69 -10.805 7.136 -3.664 1.00 0.00 O ATOM 1051 CB SER A 69 -11.297 8.988 -0.983 1.00 0.00 C ATOM 1052 OG SER A 69 -12.541 9.140 -1.644 1.00 0.00 O ATOM 0 H SER A 69 -9.620 7.861 0.491 1.00 0.00 H new ATOM 0 HA SER A 69 -11.405 6.856 -1.225 1.00 0.00 H new ATOM 0 HB2 SER A 69 -11.442 9.065 0.095 1.00 0.00 H new ATOM 0 HB3 SER A 69 -10.626 9.797 -1.273 1.00 0.00 H new ATOM 0 HG SER A 69 -12.932 10.008 -1.410 1.00 0.00 H new ATOM 1058 N TYR A 70 -8.976 8.242 -2.963 1.00 0.00 N ATOM 1059 CA TYR A 70 -8.381 8.323 -4.292 1.00 0.00 C ATOM 1060 C TYR A 70 -8.092 6.930 -4.844 1.00 0.00 C ATOM 1061 O TYR A 70 -8.369 6.643 -6.009 1.00 0.00 O ATOM 1062 CB TYR A 70 -7.092 9.143 -4.247 1.00 0.00 C ATOM 1063 CG TYR A 70 -7.326 10.635 -4.161 1.00 0.00 C ATOM 1064 CD1 TYR A 70 -8.063 11.184 -3.119 1.00 0.00 C ATOM 1065 CD2 TYR A 70 -6.808 11.496 -5.121 1.00 0.00 C ATOM 1066 CE1 TYR A 70 -8.280 12.544 -3.036 1.00 0.00 C ATOM 1067 CE2 TYR A 70 -7.018 12.859 -5.045 1.00 0.00 C ATOM 1068 CZ TYR A 70 -7.756 13.378 -4.002 1.00 0.00 C ATOM 1069 OH TYR A 70 -7.968 14.736 -3.923 1.00 0.00 O ATOM 0 H TYR A 70 -8.418 8.672 -2.225 1.00 0.00 H new ATOM 0 HA TYR A 70 -9.094 8.816 -4.953 1.00 0.00 H new ATOM 0 HB2 TYR A 70 -6.500 8.827 -3.388 1.00 0.00 H new ATOM 0 HB3 TYR A 70 -6.502 8.927 -5.138 1.00 0.00 H new ATOM 0 HD1 TYR A 70 -8.474 10.534 -2.360 1.00 0.00 H new ATOM 0 HD2 TYR A 70 -6.232 11.093 -5.940 1.00 0.00 H new ATOM 0 HE1 TYR A 70 -8.857 12.953 -2.220 1.00 0.00 H new ATOM 0 HE2 TYR A 70 -6.607 13.515 -5.798 1.00 0.00 H new ATOM 0 HH TYR A 70 -7.531 15.180 -4.680 1.00 0.00 H new ATOM 1079 N VAL A 71 -7.535 6.069 -4.000 1.00 0.00 N ATOM 1080 CA VAL A 71 -7.209 4.706 -4.402 1.00 0.00 C ATOM 1081 C VAL A 71 -8.299 3.732 -3.972 1.00 0.00 C ATOM 1082 O VAL A 71 -9.217 4.097 -3.238 1.00 0.00 O ATOM 1083 CB VAL A 71 -5.864 4.251 -3.806 1.00 0.00 C ATOM 1084 CG1 VAL A 71 -4.753 5.217 -4.191 1.00 0.00 C ATOM 1085 CG2 VAL A 71 -5.969 4.123 -2.293 1.00 0.00 C ATOM 0 H VAL A 71 -7.300 6.291 -3.033 1.00 0.00 H new ATOM 0 HA VAL A 71 -7.134 4.706 -5.489 1.00 0.00 H new ATOM 0 HB VAL A 71 -5.618 3.271 -4.216 1.00 0.00 H new ATOM 0 HG11 VAL A 71 -3.811 4.878 -3.760 1.00 0.00 H new ATOM 0 HG12 VAL A 71 -4.663 5.254 -5.277 1.00 0.00 H new ATOM 0 HG13 VAL A 71 -4.988 6.212 -3.812 1.00 0.00 H new ATOM 0 HG21 VAL A 71 -5.010 3.801 -1.888 1.00 0.00 H new ATOM 0 HG22 VAL A 71 -6.238 5.088 -1.864 1.00 0.00 H new ATOM 0 HG23 VAL A 71 -6.734 3.388 -2.042 1.00 0.00 H new ATOM 1095 N GLN A 72 -8.190 2.489 -4.433 1.00 0.00 N ATOM 1096 CA GLN A 72 -9.167 1.461 -4.095 1.00 0.00 C ATOM 1097 C GLN A 72 -8.559 0.415 -3.167 1.00 0.00 C ATOM 1098 O GLN A 72 -7.550 -0.210 -3.495 1.00 0.00 O ATOM 1099 CB GLN A 72 -9.692 0.789 -5.366 1.00 0.00 C ATOM 1100 CG GLN A 72 -10.788 -0.230 -5.106 1.00 0.00 C ATOM 1101 CD GLN A 72 -10.969 -1.200 -6.258 1.00 0.00 C ATOM 1102 OE1 GLN A 72 -11.176 -0.792 -7.401 1.00 0.00 O ATOM 1103 NE2 GLN A 72 -10.888 -2.492 -5.962 1.00 0.00 N ATOM 0 H GLN A 72 -7.435 2.171 -5.041 1.00 0.00 H new ATOM 0 HA GLN A 72 -9.997 1.941 -3.576 1.00 0.00 H new ATOM 0 HB2 GLN A 72 -10.072 1.555 -6.042 1.00 0.00 H new ATOM 0 HB3 GLN A 72 -8.864 0.297 -5.876 1.00 0.00 H new ATOM 0 HG2 GLN A 72 -10.552 -0.788 -4.200 1.00 0.00 H new ATOM 0 HG3 GLN A 72 -11.728 0.291 -4.924 1.00 0.00 H new ATOM 0 HE21 GLN A 72 -10.715 -2.785 -5.000 1.00 0.00 H new ATOM 0 HE22 GLN A 72 -10.999 -3.191 -6.696 1.00 0.00 H new ATOM 1112 N VAL A 73 -9.179 0.229 -2.006 1.00 0.00 N ATOM 1113 CA VAL A 73 -8.699 -0.742 -1.030 1.00 0.00 C ATOM 1114 C VAL A 73 -9.296 -2.121 -1.287 1.00 0.00 C ATOM 1115 O VAL A 73 -10.508 -2.312 -1.190 1.00 0.00 O ATOM 1116 CB VAL A 73 -9.039 -0.307 0.409 1.00 0.00 C ATOM 1117 CG1 VAL A 73 -8.564 -1.351 1.408 1.00 0.00 C ATOM 1118 CG2 VAL A 73 -8.426 1.051 0.712 1.00 0.00 C ATOM 0 H VAL A 73 -10.015 0.738 -1.718 1.00 0.00 H new ATOM 0 HA VAL A 73 -7.616 -0.792 -1.140 1.00 0.00 H new ATOM 0 HB VAL A 73 -10.122 -0.220 0.499 1.00 0.00 H new ATOM 0 HG11 VAL A 73 -8.812 -1.027 2.419 1.00 0.00 H new ATOM 0 HG12 VAL A 73 -9.054 -2.302 1.201 1.00 0.00 H new ATOM 0 HG13 VAL A 73 -7.484 -1.473 1.321 1.00 0.00 H new ATOM 0 HG21 VAL A 73 -8.676 1.343 1.732 1.00 0.00 H new ATOM 0 HG22 VAL A 73 -7.343 0.993 0.606 1.00 0.00 H new ATOM 0 HG23 VAL A 73 -8.820 1.791 0.016 1.00 0.00 H new ATOM 1128 N SER A 74 -8.436 -3.080 -1.615 1.00 0.00 N ATOM 1129 CA SER A 74 -8.880 -4.442 -1.890 1.00 0.00 C ATOM 1130 C SER A 74 -8.582 -5.359 -0.708 1.00 0.00 C ATOM 1131 O SER A 74 -9.402 -6.199 -0.338 1.00 0.00 O ATOM 1132 CB SER A 74 -8.198 -4.978 -3.151 1.00 0.00 C ATOM 1133 OG SER A 74 -8.798 -6.188 -3.579 1.00 0.00 O ATOM 0 H SER A 74 -7.429 -2.940 -1.697 1.00 0.00 H new ATOM 0 HA SER A 74 -9.958 -4.422 -2.049 1.00 0.00 H new ATOM 0 HB2 SER A 74 -8.262 -4.235 -3.946 1.00 0.00 H new ATOM 0 HB3 SER A 74 -7.139 -5.143 -2.953 1.00 0.00 H new ATOM 0 HG SER A 74 -8.346 -6.510 -4.387 1.00 0.00 H new ATOM 1139 N ARG A 75 -7.402 -5.191 -0.120 1.00 0.00 N ATOM 1140 CA ARG A 75 -6.994 -6.004 1.020 1.00 0.00 C ATOM 1141 C ARG A 75 -6.278 -5.153 2.065 1.00 0.00 C ATOM 1142 O ARG A 75 -5.168 -4.676 1.836 1.00 0.00 O ATOM 1143 CB ARG A 75 -6.081 -7.142 0.561 1.00 0.00 C ATOM 1144 CG ARG A 75 -5.683 -8.092 1.679 1.00 0.00 C ATOM 1145 CD ARG A 75 -4.946 -9.308 1.140 1.00 0.00 C ATOM 1146 NE ARG A 75 -5.845 -10.238 0.463 1.00 0.00 N ATOM 1147 CZ ARG A 75 -5.439 -11.138 -0.425 1.00 0.00 C ATOM 1148 NH1 ARG A 75 -4.154 -11.229 -0.741 1.00 0.00 N ATOM 1149 NH2 ARG A 75 -6.317 -11.951 -0.998 1.00 0.00 N ATOM 0 H ARG A 75 -6.712 -4.500 -0.414 1.00 0.00 H new ATOM 0 HA ARG A 75 -7.891 -6.427 1.473 1.00 0.00 H new ATOM 0 HB2 ARG A 75 -6.585 -7.708 -0.223 1.00 0.00 H new ATOM 0 HB3 ARG A 75 -5.180 -6.718 0.118 1.00 0.00 H new ATOM 0 HG2 ARG A 75 -5.049 -7.568 2.395 1.00 0.00 H new ATOM 0 HG3 ARG A 75 -6.574 -8.414 2.218 1.00 0.00 H new ATOM 0 HD2 ARG A 75 -4.171 -8.984 0.446 1.00 0.00 H new ATOM 0 HD3 ARG A 75 -4.445 -9.821 1.961 1.00 0.00 H new ATOM 0 HE ARG A 75 -6.840 -10.194 0.684 1.00 0.00 H new ATOM 0 HH11 ARG A 75 -3.475 -10.607 -0.302 1.00 0.00 H new ATOM 0 HH12 ARG A 75 -3.844 -11.921 -1.423 1.00 0.00 H new ATOM 0 HH21 ARG A 75 -7.306 -11.885 -0.757 1.00 0.00 H new ATOM 0 HH22 ARG A 75 -6.003 -12.642 -1.680 1.00 0.00 H new ATOM 1163 N GLU A 76 -6.923 -4.969 3.213 1.00 0.00 N ATOM 1164 CA GLU A 76 -6.349 -4.174 4.293 1.00 0.00 C ATOM 1165 C GLU A 76 -5.118 -4.862 4.877 1.00 0.00 C ATOM 1166 O GLU A 76 -5.051 -6.087 4.982 1.00 0.00 O ATOM 1167 CB GLU A 76 -7.386 -3.940 5.392 1.00 0.00 C ATOM 1168 CG GLU A 76 -8.616 -3.185 4.917 1.00 0.00 C ATOM 1169 CD GLU A 76 -9.707 -3.128 5.969 1.00 0.00 C ATOM 1170 OE1 GLU A 76 -10.099 -4.200 6.476 1.00 0.00 O ATOM 1171 OE2 GLU A 76 -10.170 -2.012 6.284 1.00 0.00 O ATOM 0 H GLU A 76 -7.843 -5.359 3.419 1.00 0.00 H new ATOM 0 HA GLU A 76 -6.046 -3.212 3.881 1.00 0.00 H new ATOM 0 HB2 GLU A 76 -7.696 -4.903 5.799 1.00 0.00 H new ATOM 0 HB3 GLU A 76 -6.921 -3.384 6.206 1.00 0.00 H new ATOM 0 HG2 GLU A 76 -8.330 -2.170 4.640 1.00 0.00 H new ATOM 0 HG3 GLU A 76 -9.007 -3.663 4.019 1.00 0.00 H new ATOM 1178 N PRO A 77 -4.121 -4.055 5.268 1.00 0.00 N ATOM 1179 CA PRO A 77 -2.874 -4.563 5.850 1.00 0.00 C ATOM 1180 C PRO A 77 -3.079 -5.146 7.243 1.00 0.00 C ATOM 1181 O PRO A 77 -4.202 -5.203 7.743 1.00 0.00 O ATOM 1182 CB PRO A 77 -1.982 -3.320 5.915 1.00 0.00 C ATOM 1183 CG PRO A 77 -2.932 -2.175 5.981 1.00 0.00 C ATOM 1184 CD PRO A 77 -4.133 -2.586 5.173 1.00 0.00 C ATOM 0 HA PRO A 77 -2.452 -5.378 5.262 1.00 0.00 H new ATOM 0 HB2 PRO A 77 -1.331 -3.345 6.789 1.00 0.00 H new ATOM 0 HB3 PRO A 77 -1.337 -3.249 5.039 1.00 0.00 H new ATOM 0 HG2 PRO A 77 -3.211 -1.958 7.012 1.00 0.00 H new ATOM 0 HG3 PRO A 77 -2.480 -1.269 5.576 1.00 0.00 H new ATOM 0 HD2 PRO A 77 -5.053 -2.165 5.578 1.00 0.00 H new ATOM 0 HD3 PRO A 77 -4.056 -2.249 4.139 1.00 0.00 H new