USER MOD reduce.3.24.130724 H: found=0, std=0, add=455, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 456 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 30 ASN : amide:sc= -2.25 K(o=-2.4,f=-7.8!) USER MOD Set 1.2: A 32 THR OG1 : rot 23:sc= -0.126 USER MOD Set 2.1: A 17 ASN : amide:sc= -0.252 X(o=-0.25,f=-0.73) USER MOD Set 2.2: A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 123:sc= -0.203 (180deg=-0.812) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot -157:sc= 0.313 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot -10:sc= 0.983 USER MOD Single : A 46 SER OG : rot 180:sc= -0.239 USER MOD Single : A 50 MET CE :methyl -105:sc= -0.409 (180deg=-3.21!) USER MOD Single : A 52 SER OG : rot -12:sc= 0.0953! USER MOD Single : A 56 MET CE :methyl 160:sc= -0.0889 (180deg=-0.402) USER MOD Single : A 61 ASN : amide:sc= -0.0191 X(o=-0.019,f=-0.24) USER MOD Single : A 62 GLN : amide:sc= -0.024 X(o=-0.024,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 69 THR OG1 : rot 180:sc= 0.0166 USER MOD Single : A 70 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 203 N ASN A 17 -8.451 -9.316 5.143 1.00 0.00 N ATOM 204 CA ASN A 17 -7.626 -8.131 4.937 1.00 0.00 C ATOM 205 C ASN A 17 -7.656 -7.695 3.475 1.00 0.00 C ATOM 206 O ASN A 17 -7.857 -8.513 2.577 1.00 0.00 O ATOM 207 CB ASN A 17 -6.184 -8.407 5.369 1.00 0.00 C ATOM 208 CG ASN A 17 -5.712 -9.788 4.959 1.00 0.00 C ATOM 209 OD1 ASN A 17 -6.153 -10.796 5.512 1.00 0.00 O ATOM 210 ND2 ASN A 17 -4.811 -9.841 3.985 1.00 0.00 N ATOM 0 HA ASN A 17 -8.033 -7.324 5.547 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -5.526 -7.656 4.931 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -6.106 -8.306 6.452 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -4.456 -10.743 3.667 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -4.473 -8.980 3.555 1.00 0.00 H new ATOM 217 N ARG A 18 -7.456 -6.402 3.245 1.00 0.00 N ATOM 218 CA ARG A 18 -7.460 -5.856 1.893 1.00 0.00 C ATOM 219 C ARG A 18 -6.053 -5.854 1.303 1.00 0.00 C ATOM 220 O ARG A 18 -5.066 -6.014 2.021 1.00 0.00 O ATOM 221 CB ARG A 18 -8.027 -4.435 1.895 1.00 0.00 C ATOM 222 CG ARG A 18 -9.538 -4.382 1.740 1.00 0.00 C ATOM 223 CD ARG A 18 -9.981 -3.108 1.038 1.00 0.00 C ATOM 224 NE ARG A 18 -11.429 -2.927 1.094 1.00 0.00 N ATOM 225 CZ ARG A 18 -12.114 -2.203 0.215 1.00 0.00 C ATOM 226 NH1 ARG A 18 -11.485 -1.595 -0.781 1.00 0.00 N ATOM 227 NH2 ARG A 18 -13.430 -2.086 0.333 1.00 0.00 N ATOM 0 H ARG A 18 -7.289 -5.712 3.978 1.00 0.00 H new ATOM 0 HA ARG A 18 -8.094 -6.491 1.274 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -7.748 -3.943 2.827 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -7.567 -3.868 1.085 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -9.877 -5.248 1.172 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -10.008 -4.440 2.722 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -9.491 -2.251 1.499 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -9.659 -3.137 -0.003 1.00 0.00 H new ATOM 0 HE ARG A 18 -11.943 -3.381 1.849 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -10.473 -1.682 -0.874 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -12.013 -1.040 -1.454 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -13.917 -2.552 1.099 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -13.955 -1.530 -0.342 1.00 0.00 H new ATOM 241 N LYS A 19 -5.969 -5.671 -0.011 1.00 0.00 N ATOM 242 CA LYS A 19 -4.683 -5.646 -0.699 1.00 0.00 C ATOM 243 C LYS A 19 -4.616 -4.483 -1.684 1.00 0.00 C ATOM 244 O LYS A 19 -5.598 -4.168 -2.355 1.00 0.00 O ATOM 245 CB LYS A 19 -4.451 -6.967 -1.436 1.00 0.00 C ATOM 246 CG LYS A 19 -4.260 -8.155 -0.510 1.00 0.00 C ATOM 247 CD LYS A 19 -2.797 -8.352 -0.149 1.00 0.00 C ATOM 248 CE LYS A 19 -2.480 -9.816 0.114 1.00 0.00 C ATOM 249 NZ LYS A 19 -2.712 -10.660 -1.091 1.00 0.00 N ATOM 0 H LYS A 19 -6.776 -5.538 -0.620 1.00 0.00 H new ATOM 0 HA LYS A 19 -3.901 -5.512 0.048 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -5.300 -7.161 -2.092 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -3.572 -6.868 -2.073 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -4.843 -8.006 0.399 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -4.642 -9.056 -0.990 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -2.168 -7.982 -0.959 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -2.557 -7.762 0.735 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -1.441 -9.911 0.429 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -3.097 -10.179 0.936 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -1.836 -11.163 -1.336 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -3.464 -11.350 -0.892 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -2.999 -10.056 -1.888 1.00 0.00 H new ATOM 263 N ALA A 20 -3.450 -3.850 -1.766 1.00 0.00 N ATOM 264 CA ALA A 20 -3.254 -2.725 -2.671 1.00 0.00 C ATOM 265 C ALA A 20 -1.818 -2.676 -3.183 1.00 0.00 C ATOM 266 O ALA A 20 -0.888 -3.093 -2.492 1.00 0.00 O ATOM 267 CB ALA A 20 -3.613 -1.420 -1.977 1.00 0.00 C ATOM 0 H ALA A 20 -2.627 -4.098 -1.216 1.00 0.00 H new ATOM 0 HA ALA A 20 -3.914 -2.861 -3.528 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -3.462 -0.588 -2.665 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -4.657 -1.448 -1.666 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -2.978 -1.287 -1.101 1.00 0.00 H new ATOM 273 N ARG A 21 -1.645 -2.167 -4.399 1.00 0.00 N ATOM 274 CA ARG A 21 -0.323 -2.066 -5.004 1.00 0.00 C ATOM 275 C ARG A 21 0.255 -0.666 -4.818 1.00 0.00 C ATOM 276 O ARG A 21 -0.403 0.333 -5.113 1.00 0.00 O ATOM 277 CB ARG A 21 -0.393 -2.407 -6.493 1.00 0.00 C ATOM 278 CG ARG A 21 0.800 -1.904 -7.290 1.00 0.00 C ATOM 279 CD ARG A 21 0.549 -1.995 -8.787 1.00 0.00 C ATOM 280 NE ARG A 21 0.110 -3.329 -9.188 1.00 0.00 N ATOM 281 CZ ARG A 21 0.157 -3.773 -10.439 1.00 0.00 C ATOM 282 NH1 ARG A 21 0.623 -2.993 -11.405 1.00 0.00 N ATOM 283 NH2 ARG A 21 -0.260 -4.999 -10.726 1.00 0.00 N ATOM 0 H ARG A 21 -2.404 -1.818 -4.984 1.00 0.00 H new ATOM 0 HA ARG A 21 0.333 -2.780 -4.505 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -0.465 -3.489 -6.606 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -1.305 -1.981 -6.912 1.00 0.00 H new ATOM 0 HG2 ARG A 21 1.011 -0.870 -7.018 1.00 0.00 H new ATOM 0 HG3 ARG A 21 1.683 -2.488 -7.032 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -0.207 -1.263 -9.073 1.00 0.00 H new ATOM 0 HD3 ARG A 21 1.462 -1.737 -9.324 1.00 0.00 H new ATOM 0 HE ARG A 21 -0.253 -3.954 -8.468 1.00 0.00 H new ATOM 0 HH11 ARG A 21 0.946 -2.050 -11.188 1.00 0.00 H new ATOM 0 HH12 ARG A 21 0.658 -3.336 -12.365 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -0.618 -5.603 -9.985 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -0.223 -5.338 -11.687 1.00 0.00 H new ATOM 297 N VAL A 22 1.488 -0.600 -4.326 1.00 0.00 N ATOM 298 CA VAL A 22 2.154 0.677 -4.102 1.00 0.00 C ATOM 299 C VAL A 22 2.553 1.329 -5.421 1.00 0.00 C ATOM 300 O VAL A 22 3.145 0.686 -6.290 1.00 0.00 O ATOM 301 CB VAL A 22 3.409 0.509 -3.225 1.00 0.00 C ATOM 302 CG1 VAL A 22 4.216 1.798 -3.194 1.00 0.00 C ATOM 303 CG2 VAL A 22 3.022 0.079 -1.818 1.00 0.00 C ATOM 0 H VAL A 22 2.046 -1.416 -4.075 1.00 0.00 H new ATOM 0 HA VAL A 22 1.441 1.319 -3.585 1.00 0.00 H new ATOM 0 HB VAL A 22 4.033 -0.272 -3.660 1.00 0.00 H new ATOM 0 HG11 VAL A 22 5.099 1.660 -2.570 1.00 0.00 H new ATOM 0 HG12 VAL A 22 4.525 2.058 -4.206 1.00 0.00 H new ATOM 0 HG13 VAL A 22 3.604 2.601 -2.784 1.00 0.00 H new ATOM 0 HG21 VAL A 22 3.921 -0.035 -1.212 1.00 0.00 H new ATOM 0 HG22 VAL A 22 2.377 0.835 -1.371 1.00 0.00 H new ATOM 0 HG23 VAL A 22 2.491 -0.872 -1.861 1.00 0.00 H new ATOM 313 N LEU A 23 2.227 2.608 -5.565 1.00 0.00 N ATOM 314 CA LEU A 23 2.552 3.349 -6.779 1.00 0.00 C ATOM 315 C LEU A 23 3.931 3.991 -6.673 1.00 0.00 C ATOM 316 O LEU A 23 4.640 4.133 -7.670 1.00 0.00 O ATOM 317 CB LEU A 23 1.495 4.423 -7.043 1.00 0.00 C ATOM 318 CG LEU A 23 0.040 3.994 -6.854 1.00 0.00 C ATOM 319 CD1 LEU A 23 -0.898 5.164 -7.103 1.00 0.00 C ATOM 320 CD2 LEU A 23 -0.298 2.831 -7.775 1.00 0.00 C ATOM 0 H LEU A 23 1.738 3.154 -4.856 1.00 0.00 H new ATOM 0 HA LEU A 23 2.563 2.646 -7.612 1.00 0.00 H new ATOM 0 HB2 LEU A 23 1.692 5.268 -6.383 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.617 4.781 -8.065 1.00 0.00 H new ATOM 0 HG LEU A 23 -0.090 3.664 -5.823 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -1.929 4.840 -6.964 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -0.672 5.967 -6.401 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.766 5.526 -8.123 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -1.338 2.539 -7.626 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -0.151 3.133 -8.812 1.00 0.00 H new ATOM 0 HD23 LEU A 23 0.352 1.986 -7.548 1.00 0.00 H new ATOM 332 N TYR A 24 4.307 4.375 -5.458 1.00 0.00 N ATOM 333 CA TYR A 24 5.601 5.003 -5.221 1.00 0.00 C ATOM 334 C TYR A 24 6.157 4.606 -3.857 1.00 0.00 C ATOM 335 O TYR A 24 5.403 4.337 -2.921 1.00 0.00 O ATOM 336 CB TYR A 24 5.478 6.525 -5.312 1.00 0.00 C ATOM 337 CG TYR A 24 4.551 6.993 -6.411 1.00 0.00 C ATOM 338 CD1 TYR A 24 3.180 7.074 -6.203 1.00 0.00 C ATOM 339 CD2 TYR A 24 5.047 7.355 -7.657 1.00 0.00 C ATOM 340 CE1 TYR A 24 2.330 7.500 -7.204 1.00 0.00 C ATOM 341 CE2 TYR A 24 4.204 7.784 -8.664 1.00 0.00 C ATOM 342 CZ TYR A 24 2.846 7.855 -8.433 1.00 0.00 C ATOM 343 OH TYR A 24 2.003 8.281 -9.433 1.00 0.00 O ATOM 0 H TYR A 24 3.734 4.262 -4.622 1.00 0.00 H new ATOM 0 HA TYR A 24 6.291 4.655 -5.990 1.00 0.00 H new ATOM 0 HB2 TYR A 24 5.119 6.910 -4.357 1.00 0.00 H new ATOM 0 HB3 TYR A 24 6.467 6.952 -5.476 1.00 0.00 H new ATOM 0 HD1 TYR A 24 2.772 6.799 -5.242 1.00 0.00 H new ATOM 0 HD2 TYR A 24 6.110 7.300 -7.842 1.00 0.00 H new ATOM 0 HE1 TYR A 24 1.266 7.555 -7.026 1.00 0.00 H new ATOM 0 HE2 TYR A 24 4.606 8.062 -9.627 1.00 0.00 H new ATOM 0 HH TYR A 24 2.526 8.493 -10.234 1.00 0.00 H new ATOM 353 N ASP A 25 7.481 4.574 -3.751 1.00 0.00 N ATOM 354 CA ASP A 25 8.140 4.213 -2.502 1.00 0.00 C ATOM 355 C ASP A 25 8.025 5.341 -1.481 1.00 0.00 C ATOM 356 O ASP A 25 8.455 6.466 -1.733 1.00 0.00 O ATOM 357 CB ASP A 25 9.612 3.884 -2.753 1.00 0.00 C ATOM 358 CG ASP A 25 10.314 4.956 -3.564 1.00 0.00 C ATOM 359 OD1 ASP A 25 10.237 4.902 -4.809 1.00 0.00 O ATOM 360 OD2 ASP A 25 10.941 5.847 -2.954 1.00 0.00 O ATOM 0 H ASP A 25 8.119 4.794 -4.516 1.00 0.00 H new ATOM 0 HA ASP A 25 7.642 3.331 -2.100 1.00 0.00 H new ATOM 0 HB2 ASP A 25 10.122 3.763 -1.798 1.00 0.00 H new ATOM 0 HB3 ASP A 25 9.684 2.931 -3.276 1.00 0.00 H new ATOM 365 N TYR A 26 7.440 5.031 -0.329 1.00 0.00 N ATOM 366 CA TYR A 26 7.265 6.019 0.729 1.00 0.00 C ATOM 367 C TYR A 26 8.258 5.785 1.864 1.00 0.00 C ATOM 368 O TYR A 26 8.705 4.660 2.090 1.00 0.00 O ATOM 369 CB TYR A 26 5.835 5.970 1.270 1.00 0.00 C ATOM 370 CG TYR A 26 5.599 6.894 2.443 1.00 0.00 C ATOM 371 CD1 TYR A 26 5.754 8.268 2.313 1.00 0.00 C ATOM 372 CD2 TYR A 26 5.220 6.392 3.682 1.00 0.00 C ATOM 373 CE1 TYR A 26 5.540 9.116 3.382 1.00 0.00 C ATOM 374 CE2 TYR A 26 5.003 7.232 4.757 1.00 0.00 C ATOM 375 CZ TYR A 26 5.165 8.593 4.602 1.00 0.00 C ATOM 376 OH TYR A 26 4.950 9.435 5.670 1.00 0.00 O ATOM 0 H TYR A 26 7.079 4.104 -0.104 1.00 0.00 H new ATOM 0 HA TYR A 26 7.453 7.005 0.304 1.00 0.00 H new ATOM 0 HB2 TYR A 26 5.143 6.230 0.469 1.00 0.00 H new ATOM 0 HB3 TYR A 26 5.604 4.948 1.571 1.00 0.00 H new ATOM 0 HD1 TYR A 26 6.047 8.681 1.359 1.00 0.00 H new ATOM 0 HD2 TYR A 26 5.093 5.327 3.807 1.00 0.00 H new ATOM 0 HE1 TYR A 26 5.666 10.182 3.263 1.00 0.00 H new ATOM 0 HE2 TYR A 26 4.708 6.825 5.713 1.00 0.00 H new ATOM 0 HH TYR A 26 5.054 8.935 6.507 1.00 0.00 H new ATOM 386 N ASP A 27 8.597 6.855 2.574 1.00 0.00 N ATOM 387 CA ASP A 27 9.536 6.767 3.687 1.00 0.00 C ATOM 388 C ASP A 27 8.872 7.196 4.992 1.00 0.00 C ATOM 389 O ASP A 27 8.677 8.386 5.239 1.00 0.00 O ATOM 390 CB ASP A 27 10.764 7.637 3.415 1.00 0.00 C ATOM 391 CG ASP A 27 11.787 7.559 4.532 1.00 0.00 C ATOM 392 OD1 ASP A 27 11.806 6.536 5.248 1.00 0.00 O ATOM 393 OD2 ASP A 27 12.568 8.521 4.690 1.00 0.00 O ATOM 0 H ASP A 27 8.236 7.793 2.399 1.00 0.00 H new ATOM 0 HA ASP A 27 9.851 5.728 3.785 1.00 0.00 H new ATOM 0 HB2 ASP A 27 11.227 7.324 2.479 1.00 0.00 H new ATOM 0 HB3 ASP A 27 10.450 8.673 3.285 1.00 0.00 H new ATOM 398 N ALA A 28 8.527 6.219 5.824 1.00 0.00 N ATOM 399 CA ALA A 28 7.887 6.495 7.103 1.00 0.00 C ATOM 400 C ALA A 28 8.674 7.531 7.899 1.00 0.00 C ATOM 401 O ALA A 28 9.898 7.455 7.994 1.00 0.00 O ATOM 402 CB ALA A 28 7.738 5.212 7.907 1.00 0.00 C ATOM 0 H ALA A 28 8.680 5.229 5.634 1.00 0.00 H new ATOM 0 HA ALA A 28 6.896 6.903 6.904 1.00 0.00 H new ATOM 0 HB1 ALA A 28 7.258 5.434 8.860 1.00 0.00 H new ATOM 0 HB2 ALA A 28 7.127 4.502 7.350 1.00 0.00 H new ATOM 0 HB3 ALA A 28 8.722 4.780 8.088 1.00 0.00 H new ATOM 408 N ALA A 29 7.963 8.499 8.467 1.00 0.00 N ATOM 409 CA ALA A 29 8.595 9.550 9.256 1.00 0.00 C ATOM 410 C ALA A 29 8.773 9.116 10.707 1.00 0.00 C ATOM 411 O ALA A 29 9.706 9.546 11.383 1.00 0.00 O ATOM 412 CB ALA A 29 7.776 10.830 9.182 1.00 0.00 C ATOM 0 H ALA A 29 6.949 8.578 8.396 1.00 0.00 H new ATOM 0 HA ALA A 29 9.584 9.740 8.838 1.00 0.00 H new ATOM 0 HB1 ALA A 29 8.259 11.606 9.775 1.00 0.00 H new ATOM 0 HB2 ALA A 29 7.706 11.157 8.145 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.775 10.645 9.573 1.00 0.00 H new ATOM 418 N ASN A 30 7.871 8.261 11.179 1.00 0.00 N ATOM 419 CA ASN A 30 7.928 7.770 12.551 1.00 0.00 C ATOM 420 C ASN A 30 7.436 6.329 12.633 1.00 0.00 C ATOM 421 O ASN A 30 6.919 5.782 11.659 1.00 0.00 O ATOM 422 CB ASN A 30 7.089 8.661 13.469 1.00 0.00 C ATOM 423 CG ASN A 30 5.760 9.044 12.846 1.00 0.00 C ATOM 424 OD1 ASN A 30 5.314 8.426 11.879 1.00 0.00 O ATOM 425 ND2 ASN A 30 5.121 10.069 13.399 1.00 0.00 N ATOM 0 H ASN A 30 7.092 7.894 10.632 1.00 0.00 H new ATOM 0 HA ASN A 30 8.967 7.800 12.879 1.00 0.00 H new ATOM 0 HB2 ASN A 30 6.910 8.142 14.410 1.00 0.00 H new ATOM 0 HB3 ASN A 30 7.650 9.565 13.706 1.00 0.00 H new ATOM 0 HD21 ASN A 30 4.223 10.373 13.023 1.00 0.00 H new ATOM 0 HD22 ASN A 30 5.528 10.552 14.200 1.00 0.00 H new ATOM 432 N SER A 31 7.600 5.719 13.803 1.00 0.00 N ATOM 433 CA SER A 31 7.175 4.340 14.013 1.00 0.00 C ATOM 434 C SER A 31 5.735 4.139 13.552 1.00 0.00 C ATOM 435 O SER A 31 5.442 3.240 12.763 1.00 0.00 O ATOM 436 CB SER A 31 7.307 3.962 15.489 1.00 0.00 C ATOM 437 OG SER A 31 8.644 3.621 15.811 1.00 0.00 O ATOM 0 H SER A 31 8.024 6.158 14.620 1.00 0.00 H new ATOM 0 HA SER A 31 7.822 3.693 13.420 1.00 0.00 H new ATOM 0 HB2 SER A 31 6.981 4.795 16.111 1.00 0.00 H new ATOM 0 HB3 SER A 31 6.650 3.121 15.712 1.00 0.00 H new ATOM 0 HG SER A 31 8.702 3.385 16.760 1.00 0.00 H new ATOM 443 N THR A 32 4.837 4.984 14.050 1.00 0.00 N ATOM 444 CA THR A 32 3.427 4.900 13.691 1.00 0.00 C ATOM 445 C THR A 32 3.253 4.667 12.195 1.00 0.00 C ATOM 446 O THR A 32 2.348 3.950 11.771 1.00 0.00 O ATOM 447 CB THR A 32 2.669 6.180 14.091 1.00 0.00 C ATOM 448 OG1 THR A 32 3.409 7.336 13.683 1.00 0.00 O ATOM 449 CG2 THR A 32 2.436 6.224 15.593 1.00 0.00 C ATOM 0 H THR A 32 5.062 5.734 14.703 1.00 0.00 H new ATOM 0 HA THR A 32 3.011 4.054 14.238 1.00 0.00 H new ATOM 0 HB THR A 32 1.701 6.174 13.590 1.00 0.00 H new ATOM 0 HG1 THR A 32 4.016 7.095 12.952 1.00 0.00 H new ATOM 0 HG21 THR A 32 1.899 7.137 15.851 1.00 0.00 H new ATOM 0 HG22 THR A 32 1.846 5.358 15.895 1.00 0.00 H new ATOM 0 HG23 THR A 32 3.395 6.208 16.111 1.00 0.00 H new ATOM 457 N GLU A 33 4.127 5.276 11.400 1.00 0.00 N ATOM 458 CA GLU A 33 4.069 5.134 9.950 1.00 0.00 C ATOM 459 C GLU A 33 5.006 4.028 9.473 1.00 0.00 C ATOM 460 O GLU A 33 6.012 3.730 10.120 1.00 0.00 O ATOM 461 CB GLU A 33 4.434 6.455 9.270 1.00 0.00 C ATOM 462 CG GLU A 33 3.479 7.591 9.596 1.00 0.00 C ATOM 463 CD GLU A 33 4.139 8.953 9.497 1.00 0.00 C ATOM 464 OE1 GLU A 33 4.975 9.143 8.589 1.00 0.00 O ATOM 465 OE2 GLU A 33 3.820 9.829 10.328 1.00 0.00 O ATOM 0 H GLU A 33 4.883 5.872 11.736 1.00 0.00 H new ATOM 0 HA GLU A 33 3.048 4.864 9.678 1.00 0.00 H new ATOM 0 HB2 GLU A 33 5.442 6.742 9.569 1.00 0.00 H new ATOM 0 HB3 GLU A 33 4.452 6.305 8.190 1.00 0.00 H new ATOM 0 HG2 GLU A 33 2.629 7.553 8.915 1.00 0.00 H new ATOM 0 HG3 GLU A 33 3.087 7.454 10.604 1.00 0.00 H new ATOM 472 N LEU A 34 4.670 3.422 8.340 1.00 0.00 N ATOM 473 CA LEU A 34 5.480 2.349 7.776 1.00 0.00 C ATOM 474 C LEU A 34 6.016 2.735 6.401 1.00 0.00 C ATOM 475 O LEU A 34 5.394 3.514 5.679 1.00 0.00 O ATOM 476 CB LEU A 34 4.658 1.063 7.673 1.00 0.00 C ATOM 477 CG LEU A 34 4.726 0.124 8.879 1.00 0.00 C ATOM 478 CD1 LEU A 34 3.812 -1.074 8.675 1.00 0.00 C ATOM 479 CD2 LEU A 34 6.158 -0.330 9.121 1.00 0.00 C ATOM 0 H LEU A 34 3.841 3.656 7.793 1.00 0.00 H new ATOM 0 HA LEU A 34 6.327 2.180 8.441 1.00 0.00 H new ATOM 0 HB2 LEU A 34 3.615 1.334 7.507 1.00 0.00 H new ATOM 0 HB3 LEU A 34 4.988 0.514 6.791 1.00 0.00 H new ATOM 0 HG LEU A 34 4.385 0.669 9.759 1.00 0.00 H new ATOM 0 HD11 LEU A 34 3.874 -1.731 9.543 1.00 0.00 H new ATOM 0 HD12 LEU A 34 2.785 -0.731 8.552 1.00 0.00 H new ATOM 0 HD13 LEU A 34 4.122 -1.620 7.784 1.00 0.00 H new ATOM 0 HD21 LEU A 34 6.188 -0.997 9.982 1.00 0.00 H new ATOM 0 HD22 LEU A 34 6.526 -0.857 8.241 1.00 0.00 H new ATOM 0 HD23 LEU A 34 6.788 0.539 9.313 1.00 0.00 H new ATOM 491 N SER A 35 7.171 2.183 6.045 1.00 0.00 N ATOM 492 CA SER A 35 7.791 2.471 4.757 1.00 0.00 C ATOM 493 C SER A 35 7.133 1.661 3.644 1.00 0.00 C ATOM 494 O SER A 35 6.673 0.540 3.865 1.00 0.00 O ATOM 495 CB SER A 35 9.289 2.165 4.808 1.00 0.00 C ATOM 496 OG SER A 35 10.013 3.012 3.933 1.00 0.00 O ATOM 0 H SER A 35 7.697 1.534 6.630 1.00 0.00 H new ATOM 0 HA SER A 35 7.651 3.531 4.543 1.00 0.00 H new ATOM 0 HB2 SER A 35 9.655 2.292 5.827 1.00 0.00 H new ATOM 0 HB3 SER A 35 9.460 1.124 4.535 1.00 0.00 H new ATOM 0 HG SER A 35 9.387 3.507 3.365 1.00 0.00 H new ATOM 502 N LEU A 36 7.091 2.237 2.448 1.00 0.00 N ATOM 503 CA LEU A 36 6.489 1.570 1.298 1.00 0.00 C ATOM 504 C LEU A 36 7.455 1.543 0.118 1.00 0.00 C ATOM 505 O LEU A 36 8.293 2.432 -0.033 1.00 0.00 O ATOM 506 CB LEU A 36 5.193 2.275 0.895 1.00 0.00 C ATOM 507 CG LEU A 36 4.140 2.423 1.994 1.00 0.00 C ATOM 508 CD1 LEU A 36 2.866 3.035 1.433 1.00 0.00 C ATOM 509 CD2 LEU A 36 3.848 1.076 2.638 1.00 0.00 C ATOM 0 H LEU A 36 7.466 3.164 2.249 1.00 0.00 H new ATOM 0 HA LEU A 36 6.262 0.542 1.582 1.00 0.00 H new ATOM 0 HB2 LEU A 36 5.444 3.269 0.524 1.00 0.00 H new ATOM 0 HB3 LEU A 36 4.748 1.727 0.064 1.00 0.00 H new ATOM 0 HG LEU A 36 4.533 3.091 2.760 1.00 0.00 H new ATOM 0 HD11 LEU A 36 2.128 3.133 2.229 1.00 0.00 H new ATOM 0 HD12 LEU A 36 3.086 4.019 1.020 1.00 0.00 H new ATOM 0 HD13 LEU A 36 2.469 2.392 0.647 1.00 0.00 H new ATOM 0 HD21 LEU A 36 3.097 1.201 3.418 1.00 0.00 H new ATOM 0 HD22 LEU A 36 3.475 0.384 1.882 1.00 0.00 H new ATOM 0 HD23 LEU A 36 4.763 0.676 3.076 1.00 0.00 H new ATOM 521 N LEU A 37 7.330 0.518 -0.718 1.00 0.00 N ATOM 522 CA LEU A 37 8.190 0.375 -1.888 1.00 0.00 C ATOM 523 C LEU A 37 7.373 0.430 -3.174 1.00 0.00 C ATOM 524 O LEU A 37 6.187 0.103 -3.182 1.00 0.00 O ATOM 525 CB LEU A 37 8.965 -0.942 -1.818 1.00 0.00 C ATOM 526 CG LEU A 37 10.224 -0.935 -0.950 1.00 0.00 C ATOM 527 CD1 LEU A 37 10.716 -2.354 -0.712 1.00 0.00 C ATOM 528 CD2 LEU A 37 11.314 -0.093 -1.599 1.00 0.00 C ATOM 0 H LEU A 37 6.641 -0.226 -0.608 1.00 0.00 H new ATOM 0 HA LEU A 37 8.896 1.205 -1.893 1.00 0.00 H new ATOM 0 HB2 LEU A 37 8.294 -1.716 -1.444 1.00 0.00 H new ATOM 0 HB3 LEU A 37 9.248 -1.228 -2.831 1.00 0.00 H new ATOM 0 HG LEU A 37 9.975 -0.492 0.014 1.00 0.00 H new ATOM 0 HD11 LEU A 37 11.613 -2.329 -0.093 1.00 0.00 H new ATOM 0 HD12 LEU A 37 9.940 -2.928 -0.205 1.00 0.00 H new ATOM 0 HD13 LEU A 37 10.948 -2.824 -1.668 1.00 0.00 H new ATOM 0 HD21 LEU A 37 12.203 -0.099 -0.968 1.00 0.00 H new ATOM 0 HD22 LEU A 37 11.560 -0.507 -2.577 1.00 0.00 H new ATOM 0 HD23 LEU A 37 10.960 0.931 -1.718 1.00 0.00 H new ATOM 540 N ALA A 38 8.017 0.843 -4.261 1.00 0.00 N ATOM 541 CA ALA A 38 7.351 0.936 -5.554 1.00 0.00 C ATOM 542 C ALA A 38 7.178 -0.442 -6.183 1.00 0.00 C ATOM 543 O ALA A 38 8.125 -1.226 -6.256 1.00 0.00 O ATOM 544 CB ALA A 38 8.135 1.848 -6.487 1.00 0.00 C ATOM 0 H ALA A 38 8.999 1.118 -4.272 1.00 0.00 H new ATOM 0 HA ALA A 38 6.360 1.361 -5.394 1.00 0.00 H new ATOM 0 HB1 ALA A 38 7.626 1.908 -7.449 1.00 0.00 H new ATOM 0 HB2 ALA A 38 8.203 2.844 -6.050 1.00 0.00 H new ATOM 0 HB3 ALA A 38 9.138 1.446 -6.631 1.00 0.00 H new ATOM 550 N ASP A 39 5.962 -0.732 -6.635 1.00 0.00 N ATOM 551 CA ASP A 39 5.665 -2.017 -7.258 1.00 0.00 C ATOM 552 C ASP A 39 5.571 -3.121 -6.209 1.00 0.00 C ATOM 553 O ASP A 39 5.970 -4.258 -6.455 1.00 0.00 O ATOM 554 CB ASP A 39 6.737 -2.368 -8.290 1.00 0.00 C ATOM 555 CG ASP A 39 7.197 -1.158 -9.080 1.00 0.00 C ATOM 556 OD1 ASP A 39 6.340 -0.489 -9.693 1.00 0.00 O ATOM 557 OD2 ASP A 39 8.416 -0.882 -9.087 1.00 0.00 O ATOM 0 H ASP A 39 5.167 -0.095 -6.582 1.00 0.00 H new ATOM 0 HA ASP A 39 4.701 -1.935 -7.760 1.00 0.00 H new ATOM 0 HB2 ASP A 39 7.593 -2.815 -7.784 1.00 0.00 H new ATOM 0 HB3 ASP A 39 6.345 -3.119 -8.976 1.00 0.00 H new ATOM 562 N GLU A 40 5.041 -2.775 -5.039 1.00 0.00 N ATOM 563 CA GLU A 40 4.897 -3.737 -3.953 1.00 0.00 C ATOM 564 C GLU A 40 3.473 -3.729 -3.404 1.00 0.00 C ATOM 565 O GLU A 40 2.882 -2.669 -3.197 1.00 0.00 O ATOM 566 CB GLU A 40 5.890 -3.426 -2.831 1.00 0.00 C ATOM 567 CG GLU A 40 5.316 -2.539 -1.739 1.00 0.00 C ATOM 568 CD GLU A 40 6.215 -2.457 -0.521 1.00 0.00 C ATOM 569 OE1 GLU A 40 7.153 -3.275 -0.419 1.00 0.00 O ATOM 570 OE2 GLU A 40 5.981 -1.573 0.330 1.00 0.00 O ATOM 0 H GLU A 40 4.705 -1.837 -4.820 1.00 0.00 H new ATOM 0 HA GLU A 40 5.109 -4.729 -4.351 1.00 0.00 H new ATOM 0 HB2 GLU A 40 6.228 -4.362 -2.387 1.00 0.00 H new ATOM 0 HB3 GLU A 40 6.768 -2.940 -3.258 1.00 0.00 H new ATOM 0 HG2 GLU A 40 5.157 -1.537 -2.137 1.00 0.00 H new ATOM 0 HG3 GLU A 40 4.340 -2.922 -1.440 1.00 0.00 H new ATOM 577 N VAL A 41 2.928 -4.919 -3.171 1.00 0.00 N ATOM 578 CA VAL A 41 1.575 -5.050 -2.646 1.00 0.00 C ATOM 579 C VAL A 41 1.589 -5.556 -1.208 1.00 0.00 C ATOM 580 O VAL A 41 2.023 -6.677 -0.939 1.00 0.00 O ATOM 581 CB VAL A 41 0.729 -6.006 -3.507 1.00 0.00 C ATOM 582 CG1 VAL A 41 -0.528 -6.427 -2.760 1.00 0.00 C ATOM 583 CG2 VAL A 41 0.376 -5.355 -4.836 1.00 0.00 C ATOM 0 H VAL A 41 3.403 -5.806 -3.338 1.00 0.00 H new ATOM 0 HA VAL A 41 1.128 -4.056 -2.673 1.00 0.00 H new ATOM 0 HB VAL A 41 1.318 -6.900 -3.711 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.113 -7.102 -3.384 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -0.250 -6.936 -1.837 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -1.123 -5.545 -2.523 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -0.222 -6.045 -5.432 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -0.194 -4.444 -4.655 1.00 0.00 H new ATOM 0 HG23 VAL A 41 1.291 -5.109 -5.375 1.00 0.00 H new ATOM 593 N ILE A 42 1.112 -4.724 -0.288 1.00 0.00 N ATOM 594 CA ILE A 42 1.069 -5.089 1.122 1.00 0.00 C ATOM 595 C ILE A 42 -0.369 -5.213 1.614 1.00 0.00 C ATOM 596 O ILE A 42 -1.314 -4.893 0.893 1.00 0.00 O ATOM 597 CB ILE A 42 1.811 -4.058 1.993 1.00 0.00 C ATOM 598 CG1 ILE A 42 1.193 -2.669 1.816 1.00 0.00 C ATOM 599 CG2 ILE A 42 3.291 -4.034 1.642 1.00 0.00 C ATOM 600 CD1 ILE A 42 1.421 -1.751 2.996 1.00 0.00 C ATOM 0 H ILE A 42 0.750 -3.793 -0.494 1.00 0.00 H new ATOM 0 HA ILE A 42 1.566 -6.055 1.214 1.00 0.00 H new ATOM 0 HB ILE A 42 1.711 -4.349 3.039 1.00 0.00 H new ATOM 0 HG12 ILE A 42 1.609 -2.207 0.921 1.00 0.00 H new ATOM 0 HG13 ILE A 42 0.121 -2.776 1.651 1.00 0.00 H new ATOM 0 HG21 ILE A 42 3.801 -3.300 2.266 1.00 0.00 H new ATOM 0 HG22 ILE A 42 3.722 -5.020 1.815 1.00 0.00 H new ATOM 0 HG23 ILE A 42 3.412 -3.764 0.593 1.00 0.00 H new ATOM 0 HD11 ILE A 42 0.956 -0.785 2.801 1.00 0.00 H new ATOM 0 HD12 ILE A 42 0.980 -2.192 3.890 1.00 0.00 H new ATOM 0 HD13 ILE A 42 2.491 -1.614 3.149 1.00 0.00 H new ATOM 612 N THR A 43 -0.528 -5.680 2.849 1.00 0.00 N ATOM 613 CA THR A 43 -1.850 -5.846 3.439 1.00 0.00 C ATOM 614 C THR A 43 -2.309 -4.566 4.128 1.00 0.00 C ATOM 615 O THR A 43 -1.647 -4.067 5.038 1.00 0.00 O ATOM 616 CB THR A 43 -1.869 -7.000 4.459 1.00 0.00 C ATOM 617 OG1 THR A 43 -1.648 -8.248 3.791 1.00 0.00 O ATOM 618 CG2 THR A 43 -3.196 -7.044 5.201 1.00 0.00 C ATOM 0 H THR A 43 0.243 -5.950 3.460 1.00 0.00 H new ATOM 0 HA THR A 43 -2.533 -6.081 2.623 1.00 0.00 H new ATOM 0 HB THR A 43 -1.072 -6.830 5.183 1.00 0.00 H new ATOM 0 HG1 THR A 43 -1.660 -8.976 4.446 1.00 0.00 H new ATOM 0 HG21 THR A 43 -3.186 -7.867 5.916 1.00 0.00 H new ATOM 0 HG22 THR A 43 -3.347 -6.104 5.732 1.00 0.00 H new ATOM 0 HG23 THR A 43 -4.007 -7.193 4.488 1.00 0.00 H new ATOM 626 N VAL A 44 -3.448 -4.040 3.689 1.00 0.00 N ATOM 627 CA VAL A 44 -3.998 -2.818 4.266 1.00 0.00 C ATOM 628 C VAL A 44 -5.365 -3.072 4.889 1.00 0.00 C ATOM 629 O VAL A 44 -6.157 -3.862 4.375 1.00 0.00 O ATOM 630 CB VAL A 44 -4.126 -1.707 3.207 1.00 0.00 C ATOM 631 CG1 VAL A 44 -2.759 -1.335 2.654 1.00 0.00 C ATOM 632 CG2 VAL A 44 -5.062 -2.142 2.089 1.00 0.00 C ATOM 0 H VAL A 44 -4.008 -4.440 2.936 1.00 0.00 H new ATOM 0 HA VAL A 44 -3.304 -2.493 5.041 1.00 0.00 H new ATOM 0 HB VAL A 44 -4.551 -0.823 3.683 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -2.870 -0.549 1.907 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -2.123 -0.978 3.465 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -2.302 -2.211 2.193 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -5.141 -1.345 1.350 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -4.668 -3.040 1.614 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -6.049 -2.353 2.502 1.00 0.00 H new ATOM 642 N PHE A 45 -5.637 -2.396 6.000 1.00 0.00 N ATOM 643 CA PHE A 45 -6.910 -2.547 6.696 1.00 0.00 C ATOM 644 C PHE A 45 -7.231 -1.304 7.520 1.00 0.00 C ATOM 645 O PHE A 45 -6.345 -0.700 8.124 1.00 0.00 O ATOM 646 CB PHE A 45 -6.876 -3.779 7.602 1.00 0.00 C ATOM 647 CG PHE A 45 -5.616 -3.894 8.411 1.00 0.00 C ATOM 648 CD1 PHE A 45 -4.394 -4.096 7.789 1.00 0.00 C ATOM 649 CD2 PHE A 45 -5.653 -3.801 9.793 1.00 0.00 C ATOM 650 CE1 PHE A 45 -3.232 -4.202 8.530 1.00 0.00 C ATOM 651 CE2 PHE A 45 -4.494 -3.905 10.539 1.00 0.00 C ATOM 652 CZ PHE A 45 -3.282 -4.107 9.907 1.00 0.00 C ATOM 0 H PHE A 45 -4.993 -1.738 6.438 1.00 0.00 H new ATOM 0 HA PHE A 45 -7.692 -2.676 5.948 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -7.730 -3.747 8.278 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -6.988 -4.674 6.989 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -4.349 -4.171 6.713 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -6.598 -3.646 10.293 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -2.286 -4.359 8.033 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -4.536 -3.828 11.615 1.00 0.00 H new ATOM 0 HZ PHE A 45 -2.376 -4.190 10.488 1.00 0.00 H new ATOM 662 N SER A 46 -8.506 -0.927 7.539 1.00 0.00 N ATOM 663 CA SER A 46 -8.945 0.246 8.285 1.00 0.00 C ATOM 664 C SER A 46 -9.005 -0.051 9.780 1.00 0.00 C ATOM 665 O SER A 46 -9.195 -1.196 10.190 1.00 0.00 O ATOM 666 CB SER A 46 -10.317 0.708 7.790 1.00 0.00 C ATOM 667 OG SER A 46 -10.328 0.853 6.380 1.00 0.00 O ATOM 0 H SER A 46 -9.253 -1.417 7.046 1.00 0.00 H new ATOM 0 HA SER A 46 -8.220 1.043 8.120 1.00 0.00 H new ATOM 0 HB2 SER A 46 -11.077 -0.013 8.091 1.00 0.00 H new ATOM 0 HB3 SER A 46 -10.575 1.658 8.258 1.00 0.00 H new ATOM 0 HG SER A 46 -11.216 1.147 6.088 1.00 0.00 H new ATOM 673 N VAL A 47 -8.842 0.989 10.591 1.00 0.00 N ATOM 674 CA VAL A 47 -8.878 0.841 12.041 1.00 0.00 C ATOM 675 C VAL A 47 -9.511 2.060 12.702 1.00 0.00 C ATOM 676 O VAL A 47 -9.195 3.200 12.361 1.00 0.00 O ATOM 677 CB VAL A 47 -7.466 0.633 12.620 1.00 0.00 C ATOM 678 CG1 VAL A 47 -7.537 0.343 14.111 1.00 0.00 C ATOM 679 CG2 VAL A 47 -6.749 -0.490 11.884 1.00 0.00 C ATOM 0 H VAL A 47 -8.684 1.944 10.268 1.00 0.00 H new ATOM 0 HA VAL A 47 -9.483 -0.040 12.254 1.00 0.00 H new ATOM 0 HB VAL A 47 -6.896 1.551 12.480 1.00 0.00 H new ATOM 0 HG11 VAL A 47 -6.530 0.199 14.502 1.00 0.00 H new ATOM 0 HG12 VAL A 47 -8.008 1.182 14.623 1.00 0.00 H new ATOM 0 HG13 VAL A 47 -8.124 -0.560 14.278 1.00 0.00 H new ATOM 0 HG21 VAL A 47 -5.753 -0.624 12.306 1.00 0.00 H new ATOM 0 HG22 VAL A 47 -7.315 -1.415 11.991 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -6.665 -0.237 10.827 1.00 0.00 H new ATOM 689 N VAL A 48 -10.408 1.813 13.652 1.00 0.00 N ATOM 690 CA VAL A 48 -11.085 2.890 14.363 1.00 0.00 C ATOM 691 C VAL A 48 -10.128 4.039 14.661 1.00 0.00 C ATOM 692 O VAL A 48 -8.989 3.821 15.071 1.00 0.00 O ATOM 693 CB VAL A 48 -11.699 2.392 15.685 1.00 0.00 C ATOM 694 CG1 VAL A 48 -12.056 3.565 16.584 1.00 0.00 C ATOM 695 CG2 VAL A 48 -12.921 1.527 15.412 1.00 0.00 C ATOM 0 H VAL A 48 -10.682 0.876 13.947 1.00 0.00 H new ATOM 0 HA VAL A 48 -11.883 3.245 13.712 1.00 0.00 H new ATOM 0 HB VAL A 48 -10.958 1.782 16.202 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -12.488 3.193 17.513 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -11.157 4.140 16.807 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -12.779 4.204 16.078 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -13.342 1.184 16.357 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -13.667 2.111 14.873 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -12.630 0.666 14.810 1.00 0.00 H new ATOM 705 N GLY A 49 -10.600 5.265 14.452 1.00 0.00 N ATOM 706 CA GLY A 49 -9.773 6.430 14.704 1.00 0.00 C ATOM 707 C GLY A 49 -8.703 6.621 13.648 1.00 0.00 C ATOM 708 O GLY A 49 -7.719 7.327 13.872 1.00 0.00 O ATOM 0 H GLY A 49 -11.540 5.471 14.113 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -10.404 7.318 14.742 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -9.301 6.332 15.682 1.00 0.00 H new ATOM 712 N MET A 50 -8.893 5.990 12.494 1.00 0.00 N ATOM 713 CA MET A 50 -7.935 6.094 11.399 1.00 0.00 C ATOM 714 C MET A 50 -8.481 6.977 10.282 1.00 0.00 C ATOM 715 O MET A 50 -9.646 6.865 9.902 1.00 0.00 O ATOM 716 CB MET A 50 -7.602 4.705 10.851 1.00 0.00 C ATOM 717 CG MET A 50 -6.644 4.731 9.672 1.00 0.00 C ATOM 718 SD MET A 50 -4.925 4.932 10.178 1.00 0.00 S ATOM 719 CE MET A 50 -4.300 3.274 9.919 1.00 0.00 C ATOM 0 H MET A 50 -9.701 5.401 12.293 1.00 0.00 H new ATOM 0 HA MET A 50 -7.025 6.551 11.787 1.00 0.00 H new ATOM 0 HB2 MET A 50 -7.167 4.103 11.649 1.00 0.00 H new ATOM 0 HB3 MET A 50 -8.526 4.212 10.547 1.00 0.00 H new ATOM 0 HG2 MET A 50 -6.746 3.805 9.105 1.00 0.00 H new ATOM 0 HG3 MET A 50 -6.919 5.546 9.003 1.00 0.00 H new ATOM 0 HE1 MET A 50 -4.179 2.776 10.881 1.00 0.00 H new ATOM 0 HE2 MET A 50 -5.004 2.712 9.305 1.00 0.00 H new ATOM 0 HE3 MET A 50 -3.336 3.324 9.412 1.00 0.00 H new ATOM 729 N ASP A 51 -7.631 7.855 9.759 1.00 0.00 N ATOM 730 CA ASP A 51 -8.028 8.757 8.684 1.00 0.00 C ATOM 731 C ASP A 51 -8.253 7.988 7.385 1.00 0.00 C ATOM 732 O ASP A 51 -7.581 6.992 7.118 1.00 0.00 O ATOM 733 CB ASP A 51 -6.964 9.835 8.476 1.00 0.00 C ATOM 734 CG ASP A 51 -6.193 10.141 9.744 1.00 0.00 C ATOM 735 OD1 ASP A 51 -5.305 9.340 10.107 1.00 0.00 O ATOM 736 OD2 ASP A 51 -6.476 11.181 10.375 1.00 0.00 O ATOM 0 H ASP A 51 -6.663 7.961 10.062 1.00 0.00 H new ATOM 0 HA ASP A 51 -8.966 9.234 8.970 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -6.269 9.511 7.701 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -7.440 10.747 8.115 1.00 0.00 H new ATOM 741 N SER A 52 -9.202 8.458 6.583 1.00 0.00 N ATOM 742 CA SER A 52 -9.519 7.812 5.314 1.00 0.00 C ATOM 743 C SER A 52 -8.334 7.887 4.356 1.00 0.00 C ATOM 744 O SER A 52 -8.306 7.203 3.333 1.00 0.00 O ATOM 745 CB SER A 52 -10.747 8.467 4.677 1.00 0.00 C ATOM 746 OG SER A 52 -10.858 8.119 3.308 1.00 0.00 O ATOM 0 H SER A 52 -9.765 9.283 6.789 1.00 0.00 H new ATOM 0 HA SER A 52 -9.738 6.763 5.513 1.00 0.00 H new ATOM 0 HB2 SER A 52 -11.646 8.156 5.209 1.00 0.00 H new ATOM 0 HB3 SER A 52 -10.678 9.550 4.776 1.00 0.00 H new ATOM 0 HG SER A 52 -10.025 7.699 3.009 1.00 0.00 H new ATOM 752 N ASP A 53 -7.358 8.721 4.696 1.00 0.00 N ATOM 753 CA ASP A 53 -6.170 8.885 3.867 1.00 0.00 C ATOM 754 C ASP A 53 -5.011 8.054 4.409 1.00 0.00 C ATOM 755 O ASP A 53 -3.864 8.228 3.998 1.00 0.00 O ATOM 756 CB ASP A 53 -5.768 10.360 3.801 1.00 0.00 C ATOM 757 CG ASP A 53 -6.886 11.241 3.280 1.00 0.00 C ATOM 758 OD1 ASP A 53 -7.604 10.806 2.355 1.00 0.00 O ATOM 759 OD2 ASP A 53 -7.044 12.366 3.799 1.00 0.00 O ATOM 0 H ASP A 53 -7.366 9.294 5.540 1.00 0.00 H new ATOM 0 HA ASP A 53 -6.407 8.535 2.862 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -5.475 10.699 4.795 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -4.895 10.467 3.158 1.00 0.00 H new ATOM 764 N TRP A 54 -5.319 7.151 5.333 1.00 0.00 N ATOM 765 CA TRP A 54 -4.302 6.293 5.931 1.00 0.00 C ATOM 766 C TRP A 54 -4.894 4.946 6.332 1.00 0.00 C ATOM 767 O TRP A 54 -5.901 4.885 7.040 1.00 0.00 O ATOM 768 CB TRP A 54 -3.684 6.976 7.152 1.00 0.00 C ATOM 769 CG TRP A 54 -2.875 8.190 6.807 1.00 0.00 C ATOM 770 CD1 TRP A 54 -3.342 9.459 6.618 1.00 0.00 C ATOM 771 CD2 TRP A 54 -1.458 8.248 6.609 1.00 0.00 C ATOM 772 NE1 TRP A 54 -2.301 10.303 6.314 1.00 0.00 N ATOM 773 CE2 TRP A 54 -1.135 9.584 6.303 1.00 0.00 C ATOM 774 CE3 TRP A 54 -0.431 7.301 6.661 1.00 0.00 C ATOM 775 CZ2 TRP A 54 0.172 9.994 6.050 1.00 0.00 C ATOM 776 CZ3 TRP A 54 0.864 7.710 6.410 1.00 0.00 C ATOM 777 CH2 TRP A 54 1.157 9.046 6.108 1.00 0.00 C ATOM 0 H TRP A 54 -6.264 6.994 5.684 1.00 0.00 H new ATOM 0 HA TRP A 54 -3.524 6.120 5.187 1.00 0.00 H new ATOM 0 HB2 TRP A 54 -4.479 7.262 7.841 1.00 0.00 H new ATOM 0 HB3 TRP A 54 -3.049 6.262 7.676 1.00 0.00 H new ATOM 0 HD1 TRP A 54 -4.377 9.756 6.696 1.00 0.00 H new ATOM 0 HE1 TRP A 54 -2.383 11.302 6.127 1.00 0.00 H new ATOM 0 HE3 TRP A 54 -0.646 6.268 6.893 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 0.400 11.024 5.816 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 1.665 6.987 6.447 1.00 0.00 H new ATOM 0 HH2 TRP A 54 2.180 9.333 5.917 1.00 0.00 H new ATOM 788 N LEU A 55 -4.264 3.869 5.877 1.00 0.00 N ATOM 789 CA LEU A 55 -4.729 2.522 6.189 1.00 0.00 C ATOM 790 C LEU A 55 -3.684 1.759 6.997 1.00 0.00 C ATOM 791 O LEU A 55 -2.506 2.113 6.997 1.00 0.00 O ATOM 792 CB LEU A 55 -5.051 1.761 4.902 1.00 0.00 C ATOM 793 CG LEU A 55 -6.486 1.887 4.389 1.00 0.00 C ATOM 794 CD1 LEU A 55 -6.584 1.397 2.953 1.00 0.00 C ATOM 795 CD2 LEU A 55 -7.443 1.114 5.285 1.00 0.00 C ATOM 0 H LEU A 55 -3.430 3.902 5.291 1.00 0.00 H new ATOM 0 HA LEU A 55 -5.635 2.607 6.789 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -4.375 2.107 4.120 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -4.836 0.705 5.065 1.00 0.00 H new ATOM 0 HG LEU A 55 -6.769 2.939 4.412 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -7.612 1.494 2.605 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -5.928 1.994 2.319 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -6.282 0.351 2.904 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -8.459 1.215 4.905 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -7.162 0.061 5.294 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -7.394 1.512 6.299 1.00 0.00 H new ATOM 807 N MET A 56 -4.124 0.708 7.681 1.00 0.00 N ATOM 808 CA MET A 56 -3.225 -0.108 8.490 1.00 0.00 C ATOM 809 C MET A 56 -2.408 -1.050 7.612 1.00 0.00 C ATOM 810 O MET A 56 -2.907 -2.078 7.156 1.00 0.00 O ATOM 811 CB MET A 56 -4.020 -0.912 9.520 1.00 0.00 C ATOM 812 CG MET A 56 -3.255 -1.175 10.807 1.00 0.00 C ATOM 813 SD MET A 56 -2.908 0.335 11.729 1.00 0.00 S ATOM 814 CE MET A 56 -1.234 0.016 12.282 1.00 0.00 C ATOM 0 H MET A 56 -5.097 0.401 7.691 1.00 0.00 H new ATOM 0 HA MET A 56 -2.539 0.559 9.012 1.00 0.00 H new ATOM 0 HB2 MET A 56 -4.939 -0.376 9.756 1.00 0.00 H new ATOM 0 HB3 MET A 56 -4.311 -1.865 9.079 1.00 0.00 H new ATOM 0 HG2 MET A 56 -3.831 -1.855 11.435 1.00 0.00 H new ATOM 0 HG3 MET A 56 -2.316 -1.676 10.571 1.00 0.00 H new ATOM 0 HE1 MET A 56 -0.753 0.957 12.548 1.00 0.00 H new ATOM 0 HE2 MET A 56 -1.257 -0.638 13.154 1.00 0.00 H new ATOM 0 HE3 MET A 56 -0.672 -0.466 11.482 1.00 0.00 H new ATOM 824 N GLY A 57 -1.149 -0.692 7.378 1.00 0.00 N ATOM 825 CA GLY A 57 -0.284 -1.517 6.555 1.00 0.00 C ATOM 826 C GLY A 57 0.549 -2.482 7.375 1.00 0.00 C ATOM 827 O GLY A 57 1.046 -2.129 8.443 1.00 0.00 O ATOM 0 H GLY A 57 -0.713 0.154 7.744 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -0.891 -2.079 5.845 1.00 0.00 H new ATOM 0 HA3 GLY A 57 0.377 -0.876 5.972 1.00 0.00 H new ATOM 831 N GLU A 58 0.699 -3.705 6.875 1.00 0.00 N ATOM 832 CA GLU A 58 1.475 -4.725 7.571 1.00 0.00 C ATOM 833 C GLU A 58 2.596 -5.255 6.682 1.00 0.00 C ATOM 834 O GLU A 58 2.347 -5.958 5.703 1.00 0.00 O ATOM 835 CB GLU A 58 0.568 -5.876 8.009 1.00 0.00 C ATOM 836 CG GLU A 58 1.208 -6.799 9.033 1.00 0.00 C ATOM 837 CD GLU A 58 0.224 -7.794 9.618 1.00 0.00 C ATOM 838 OE1 GLU A 58 -0.656 -8.268 8.870 1.00 0.00 O ATOM 839 OE2 GLU A 58 0.335 -8.097 10.824 1.00 0.00 O ATOM 0 H GLU A 58 0.294 -4.013 5.991 1.00 0.00 H new ATOM 0 HA GLU A 58 1.921 -4.268 8.454 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -0.351 -5.465 8.427 1.00 0.00 H new ATOM 0 HB3 GLU A 58 0.286 -6.459 7.132 1.00 0.00 H new ATOM 0 HG2 GLU A 58 2.031 -7.340 8.565 1.00 0.00 H new ATOM 0 HG3 GLU A 58 1.636 -6.201 9.838 1.00 0.00 H new ATOM 846 N ARG A 59 3.832 -4.913 7.032 1.00 0.00 N ATOM 847 CA ARG A 59 4.992 -5.353 6.266 1.00 0.00 C ATOM 848 C ARG A 59 6.166 -5.666 7.190 1.00 0.00 C ATOM 849 O ARG A 59 6.287 -5.095 8.273 1.00 0.00 O ATOM 850 CB ARG A 59 5.398 -4.281 5.253 1.00 0.00 C ATOM 851 CG ARG A 59 6.118 -4.836 4.035 1.00 0.00 C ATOM 852 CD ARG A 59 6.946 -3.765 3.343 1.00 0.00 C ATOM 853 NE ARG A 59 8.263 -3.609 3.955 1.00 0.00 N ATOM 854 CZ ARG A 59 8.984 -2.497 3.876 1.00 0.00 C ATOM 855 NH1 ARG A 59 8.518 -1.447 3.214 1.00 0.00 N ATOM 856 NH2 ARG A 59 10.173 -2.432 4.460 1.00 0.00 N ATOM 0 H ARG A 59 4.056 -4.333 7.841 1.00 0.00 H new ATOM 0 HA ARG A 59 4.719 -6.263 5.731 1.00 0.00 H new ATOM 0 HB2 ARG A 59 4.506 -3.746 4.925 1.00 0.00 H new ATOM 0 HB3 ARG A 59 6.043 -3.553 5.746 1.00 0.00 H new ATOM 0 HG2 ARG A 59 6.765 -5.659 4.337 1.00 0.00 H new ATOM 0 HG3 ARG A 59 5.389 -5.244 3.334 1.00 0.00 H new ATOM 0 HD2 ARG A 59 7.064 -4.022 2.290 1.00 0.00 H new ATOM 0 HD3 ARG A 59 6.414 -2.815 3.381 1.00 0.00 H new ATOM 0 HE ARG A 59 8.650 -4.398 4.472 1.00 0.00 H new ATOM 0 HH11 ARG A 59 7.604 -1.492 2.764 1.00 0.00 H new ATOM 0 HH12 ARG A 59 9.074 -0.594 3.155 1.00 0.00 H new ATOM 0 HH21 ARG A 59 10.535 -3.237 4.971 1.00 0.00 H new ATOM 0 HH22 ARG A 59 10.725 -1.577 4.398 1.00 0.00 H new ATOM 870 N GLY A 60 7.030 -6.578 6.752 1.00 0.00 N ATOM 871 CA GLY A 60 8.182 -6.952 7.551 1.00 0.00 C ATOM 872 C GLY A 60 7.849 -7.081 9.025 1.00 0.00 C ATOM 873 O GLY A 60 8.415 -6.378 9.860 1.00 0.00 O ATOM 0 H GLY A 60 6.952 -7.064 5.859 1.00 0.00 H new ATOM 0 HA2 GLY A 60 8.580 -7.899 7.187 1.00 0.00 H new ATOM 0 HA3 GLY A 60 8.967 -6.206 7.423 1.00 0.00 H new ATOM 877 N ASN A 61 6.925 -7.981 9.344 1.00 0.00 N ATOM 878 CA ASN A 61 6.515 -8.199 10.727 1.00 0.00 C ATOM 879 C ASN A 61 6.339 -6.871 11.457 1.00 0.00 C ATOM 880 O ASN A 61 6.641 -6.760 12.645 1.00 0.00 O ATOM 881 CB ASN A 61 7.547 -9.061 11.456 1.00 0.00 C ATOM 882 CG ASN A 61 7.349 -10.543 11.197 1.00 0.00 C ATOM 883 OD1 ASN A 61 6.239 -11.061 11.312 1.00 0.00 O ATOM 884 ND2 ASN A 61 8.429 -11.231 10.845 1.00 0.00 N ATOM 0 H ASN A 61 6.446 -8.571 8.664 1.00 0.00 H new ATOM 0 HA ASN A 61 5.557 -8.719 10.719 1.00 0.00 H new ATOM 0 HB2 ASN A 61 8.548 -8.770 11.139 1.00 0.00 H new ATOM 0 HB3 ASN A 61 7.484 -8.870 12.527 1.00 0.00 H new ATOM 0 HD21 ASN A 61 8.358 -12.231 10.658 1.00 0.00 H new ATOM 0 HD22 ASN A 61 9.330 -10.759 10.762 1.00 0.00 H new ATOM 891 N GLN A 62 5.847 -5.867 10.737 1.00 0.00 N ATOM 892 CA GLN A 62 5.630 -4.547 11.317 1.00 0.00 C ATOM 893 C GLN A 62 4.286 -3.974 10.879 1.00 0.00 C ATOM 894 O GLN A 62 3.733 -4.374 9.854 1.00 0.00 O ATOM 895 CB GLN A 62 6.759 -3.597 10.913 1.00 0.00 C ATOM 896 CG GLN A 62 8.017 -3.756 11.751 1.00 0.00 C ATOM 897 CD GLN A 62 8.959 -2.576 11.619 1.00 0.00 C ATOM 898 OE1 GLN A 62 10.066 -2.706 11.096 1.00 0.00 O ATOM 899 NE2 GLN A 62 8.524 -1.415 12.093 1.00 0.00 N ATOM 0 H GLN A 62 5.592 -5.943 9.752 1.00 0.00 H new ATOM 0 HA GLN A 62 5.624 -4.651 12.402 1.00 0.00 H new ATOM 0 HB2 GLN A 62 7.007 -3.766 9.865 1.00 0.00 H new ATOM 0 HB3 GLN A 62 6.405 -2.569 10.996 1.00 0.00 H new ATOM 0 HG2 GLN A 62 7.739 -3.878 12.798 1.00 0.00 H new ATOM 0 HG3 GLN A 62 8.536 -4.666 11.451 1.00 0.00 H new ATOM 0 HE21 GLN A 62 7.599 -1.352 12.519 1.00 0.00 H new ATOM 0 HE22 GLN A 62 9.114 -0.586 12.031 1.00 0.00 H new ATOM 908 N LYS A 63 3.765 -3.035 11.662 1.00 0.00 N ATOM 909 CA LYS A 63 2.487 -2.406 11.356 1.00 0.00 C ATOM 910 C LYS A 63 2.568 -0.893 11.534 1.00 0.00 C ATOM 911 O LYS A 63 3.274 -0.399 12.413 1.00 0.00 O ATOM 912 CB LYS A 63 1.386 -2.977 12.252 1.00 0.00 C ATOM 913 CG LYS A 63 1.023 -4.416 11.929 1.00 0.00 C ATOM 914 CD LYS A 63 -0.383 -4.756 12.394 1.00 0.00 C ATOM 915 CE LYS A 63 -0.468 -4.817 13.912 1.00 0.00 C ATOM 916 NZ LYS A 63 0.059 -6.104 14.445 1.00 0.00 N ATOM 0 H LYS A 63 4.209 -2.693 12.514 1.00 0.00 H new ATOM 0 HA LYS A 63 2.246 -2.619 10.314 1.00 0.00 H new ATOM 0 HB2 LYS A 63 1.708 -2.917 13.292 1.00 0.00 H new ATOM 0 HB3 LYS A 63 0.495 -2.357 12.158 1.00 0.00 H new ATOM 0 HG2 LYS A 63 1.101 -4.579 10.854 1.00 0.00 H new ATOM 0 HG3 LYS A 63 1.737 -5.088 12.406 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -1.082 -4.009 12.019 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -0.685 -5.715 11.973 1.00 0.00 H new ATOM 0 HE2 LYS A 63 0.095 -3.988 14.341 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -1.505 -4.692 14.223 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -0.016 -6.107 15.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -0.494 -6.894 14.056 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 1.056 -6.211 14.170 1.00 0.00 H new ATOM 930 N GLY A 64 1.840 -0.162 10.695 1.00 0.00 N ATOM 931 CA GLY A 64 1.844 1.286 10.778 1.00 0.00 C ATOM 932 C GLY A 64 0.788 1.921 9.894 1.00 0.00 C ATOM 933 O GLY A 64 -0.100 1.236 9.386 1.00 0.00 O ATOM 0 H GLY A 64 1.248 -0.547 9.959 1.00 0.00 H new ATOM 0 HA2 GLY A 64 1.677 1.588 11.812 1.00 0.00 H new ATOM 0 HA3 GLY A 64 2.827 1.661 10.491 1.00 0.00 H new ATOM 937 N LYS A 65 0.883 3.233 9.711 1.00 0.00 N ATOM 938 CA LYS A 65 -0.071 3.961 8.883 1.00 0.00 C ATOM 939 C LYS A 65 0.470 4.153 7.470 1.00 0.00 C ATOM 940 O LYS A 65 1.551 4.710 7.278 1.00 0.00 O ATOM 941 CB LYS A 65 -0.386 5.322 9.508 1.00 0.00 C ATOM 942 CG LYS A 65 -1.057 5.226 10.867 1.00 0.00 C ATOM 943 CD LYS A 65 -1.966 6.416 11.126 1.00 0.00 C ATOM 944 CE LYS A 65 -1.220 7.732 10.964 1.00 0.00 C ATOM 945 NZ LYS A 65 -1.819 8.814 11.794 1.00 0.00 N ATOM 0 H LYS A 65 1.611 3.815 10.125 1.00 0.00 H new ATOM 0 HA LYS A 65 -0.987 3.373 8.826 1.00 0.00 H new ATOM 0 HB2 LYS A 65 0.539 5.889 9.608 1.00 0.00 H new ATOM 0 HB3 LYS A 65 -1.032 5.882 8.832 1.00 0.00 H new ATOM 0 HG2 LYS A 65 -1.637 4.305 10.923 1.00 0.00 H new ATOM 0 HG3 LYS A 65 -0.297 5.172 11.646 1.00 0.00 H new ATOM 0 HD2 LYS A 65 -2.810 6.388 10.437 1.00 0.00 H new ATOM 0 HD3 LYS A 65 -2.375 6.350 12.134 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -0.176 7.595 11.245 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -1.232 8.030 9.915 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -1.283 9.694 11.656 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -2.808 8.963 11.509 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -1.785 8.541 12.797 1.00 0.00 H new ATOM 959 N VAL A 66 -0.289 3.688 6.482 1.00 0.00 N ATOM 960 CA VAL A 66 0.114 3.810 5.086 1.00 0.00 C ATOM 961 C VAL A 66 -0.802 4.768 4.332 1.00 0.00 C ATOM 962 O VAL A 66 -2.028 4.684 4.410 1.00 0.00 O ATOM 963 CB VAL A 66 0.104 2.443 4.377 1.00 0.00 C ATOM 964 CG1 VAL A 66 1.289 1.601 4.825 1.00 0.00 C ATOM 965 CG2 VAL A 66 -1.206 1.716 4.639 1.00 0.00 C ATOM 0 H VAL A 66 -1.186 3.223 6.623 1.00 0.00 H new ATOM 0 HA VAL A 66 1.130 4.205 5.083 1.00 0.00 H new ATOM 0 HB VAL A 66 0.192 2.610 3.303 1.00 0.00 H new ATOM 0 HG11 VAL A 66 1.266 0.639 4.314 1.00 0.00 H new ATOM 0 HG12 VAL A 66 2.216 2.119 4.581 1.00 0.00 H new ATOM 0 HG13 VAL A 66 1.235 1.441 5.902 1.00 0.00 H new ATOM 0 HG21 VAL A 66 -1.195 0.752 4.130 1.00 0.00 H new ATOM 0 HG22 VAL A 66 -1.327 1.559 5.711 1.00 0.00 H new ATOM 0 HG23 VAL A 66 -2.036 2.315 4.264 1.00 0.00 H new ATOM 975 N PRO A 67 -0.195 5.700 3.583 1.00 0.00 N ATOM 976 CA PRO A 67 -0.938 6.692 2.798 1.00 0.00 C ATOM 977 C PRO A 67 -1.661 6.067 1.610 1.00 0.00 C ATOM 978 O PRO A 67 -1.038 5.449 0.747 1.00 0.00 O ATOM 979 CB PRO A 67 0.153 7.651 2.316 1.00 0.00 C ATOM 980 CG PRO A 67 1.399 6.835 2.308 1.00 0.00 C ATOM 981 CD PRO A 67 1.262 5.858 3.443 1.00 0.00 C ATOM 0 HA PRO A 67 -1.720 7.174 3.385 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -0.072 8.039 1.323 1.00 0.00 H new ATOM 0 HB3 PRO A 67 0.247 8.510 2.980 1.00 0.00 H new ATOM 0 HG2 PRO A 67 1.519 6.315 1.358 1.00 0.00 H new ATOM 0 HG3 PRO A 67 2.279 7.465 2.439 1.00 0.00 H new ATOM 0 HD2 PRO A 67 1.749 4.909 3.218 1.00 0.00 H new ATOM 0 HD3 PRO A 67 1.715 6.239 4.358 1.00 0.00 H new ATOM 989 N ILE A 68 -2.979 6.232 1.573 1.00 0.00 N ATOM 990 CA ILE A 68 -3.786 5.686 0.489 1.00 0.00 C ATOM 991 C ILE A 68 -3.415 6.320 -0.847 1.00 0.00 C ATOM 992 O ILE A 68 -3.496 5.679 -1.896 1.00 0.00 O ATOM 993 CB ILE A 68 -5.290 5.898 0.745 1.00 0.00 C ATOM 994 CG1 ILE A 68 -5.810 4.865 1.747 1.00 0.00 C ATOM 995 CG2 ILE A 68 -6.067 5.815 -0.561 1.00 0.00 C ATOM 996 CD1 ILE A 68 -5.666 5.296 3.189 1.00 0.00 C ATOM 0 H ILE A 68 -3.510 6.739 2.281 1.00 0.00 H new ATOM 0 HA ILE A 68 -3.579 4.616 0.450 1.00 0.00 H new ATOM 0 HB ILE A 68 -5.434 6.892 1.168 1.00 0.00 H new ATOM 0 HG12 ILE A 68 -6.861 4.666 1.539 1.00 0.00 H new ATOM 0 HG13 ILE A 68 -5.274 3.927 1.601 1.00 0.00 H new ATOM 0 HG21 ILE A 68 -7.128 5.967 -0.363 1.00 0.00 H new ATOM 0 HG22 ILE A 68 -5.712 6.585 -1.245 1.00 0.00 H new ATOM 0 HG23 ILE A 68 -5.919 4.833 -1.011 1.00 0.00 H new ATOM 0 HD11 ILE A 68 -6.055 4.515 3.843 1.00 0.00 H new ATOM 0 HD12 ILE A 68 -4.613 5.467 3.414 1.00 0.00 H new ATOM 0 HD13 ILE A 68 -6.226 6.217 3.351 1.00 0.00 H new ATOM 1008 N THR A 69 -3.006 7.584 -0.802 1.00 0.00 N ATOM 1009 CA THR A 69 -2.621 8.306 -2.009 1.00 0.00 C ATOM 1010 C THR A 69 -1.474 7.603 -2.727 1.00 0.00 C ATOM 1011 O THR A 69 -1.255 7.814 -3.921 1.00 0.00 O ATOM 1012 CB THR A 69 -2.201 9.752 -1.688 1.00 0.00 C ATOM 1013 OG1 THR A 69 -1.449 9.786 -0.469 1.00 0.00 O ATOM 1014 CG2 THR A 69 -3.420 10.655 -1.562 1.00 0.00 C ATOM 0 H THR A 69 -2.933 8.129 0.057 1.00 0.00 H new ATOM 0 HA THR A 69 -3.496 8.325 -2.659 1.00 0.00 H new ATOM 0 HB THR A 69 -1.581 10.116 -2.507 1.00 0.00 H new ATOM 0 HG1 THR A 69 -1.185 10.709 -0.273 1.00 0.00 H new ATOM 0 HG21 THR A 69 -3.098 11.671 -1.335 1.00 0.00 H new ATOM 0 HG22 THR A 69 -3.974 10.651 -2.501 1.00 0.00 H new ATOM 0 HG23 THR A 69 -4.062 10.290 -0.760 1.00 0.00 H new ATOM 1022 N TYR A 70 -0.746 6.769 -1.994 1.00 0.00 N ATOM 1023 CA TYR A 70 0.380 6.036 -2.562 1.00 0.00 C ATOM 1024 C TYR A 70 -0.015 4.599 -2.890 1.00 0.00 C ATOM 1025 O TYR A 70 0.716 3.883 -3.575 1.00 0.00 O ATOM 1026 CB TYR A 70 1.562 6.044 -1.591 1.00 0.00 C ATOM 1027 CG TYR A 70 2.309 7.358 -1.557 1.00 0.00 C ATOM 1028 CD1 TYR A 70 1.682 8.526 -1.143 1.00 0.00 C ATOM 1029 CD2 TYR A 70 3.643 7.431 -1.939 1.00 0.00 C ATOM 1030 CE1 TYR A 70 2.360 9.729 -1.111 1.00 0.00 C ATOM 1031 CE2 TYR A 70 4.330 8.629 -1.910 1.00 0.00 C ATOM 1032 CZ TYR A 70 3.684 9.775 -1.495 1.00 0.00 C ATOM 1033 OH TYR A 70 4.364 10.971 -1.463 1.00 0.00 O ATOM 0 H TYR A 70 -0.915 6.583 -1.005 1.00 0.00 H new ATOM 0 HA TYR A 70 0.675 6.532 -3.487 1.00 0.00 H new ATOM 0 HB2 TYR A 70 1.199 5.816 -0.589 1.00 0.00 H new ATOM 0 HB3 TYR A 70 2.254 5.249 -1.868 1.00 0.00 H new ATOM 0 HD1 TYR A 70 0.646 8.493 -0.841 1.00 0.00 H new ATOM 0 HD2 TYR A 70 4.152 6.535 -2.264 1.00 0.00 H new ATOM 0 HE1 TYR A 70 1.857 10.628 -0.787 1.00 0.00 H new ATOM 0 HE2 TYR A 70 5.367 8.668 -2.210 1.00 0.00 H new ATOM 0 HH TYR A 70 5.286 10.831 -1.763 1.00 0.00 H new ATOM 1043 N LEU A 71 -1.175 4.184 -2.395 1.00 0.00 N ATOM 1044 CA LEU A 71 -1.670 2.833 -2.634 1.00 0.00 C ATOM 1045 C LEU A 71 -2.886 2.853 -3.555 1.00 0.00 C ATOM 1046 O LEU A 71 -3.723 3.750 -3.472 1.00 0.00 O ATOM 1047 CB LEU A 71 -2.030 2.158 -1.310 1.00 0.00 C ATOM 1048 CG LEU A 71 -1.076 2.419 -0.143 1.00 0.00 C ATOM 1049 CD1 LEU A 71 -1.818 2.333 1.182 1.00 0.00 C ATOM 1050 CD2 LEU A 71 0.084 1.434 -0.171 1.00 0.00 C ATOM 0 H LEU A 71 -1.791 4.764 -1.825 1.00 0.00 H new ATOM 0 HA LEU A 71 -0.878 2.264 -3.121 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -3.028 2.485 -1.018 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -2.083 1.082 -1.476 1.00 0.00 H new ATOM 0 HG LEU A 71 -0.673 3.427 -0.247 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -1.124 2.521 2.001 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -2.614 3.078 1.202 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -2.249 1.338 1.294 1.00 0.00 H new ATOM 0 HD21 LEU A 71 0.752 1.635 0.666 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -0.300 0.417 -0.093 1.00 0.00 H new ATOM 0 HD23 LEU A 71 0.632 1.544 -1.107 1.00 0.00 H new ATOM 1062 N GLU A 72 -2.976 1.856 -4.430 1.00 0.00 N ATOM 1063 CA GLU A 72 -4.091 1.760 -5.365 1.00 0.00 C ATOM 1064 C GLU A 72 -4.873 0.467 -5.147 1.00 0.00 C ATOM 1065 O GLU A 72 -4.545 -0.574 -5.717 1.00 0.00 O ATOM 1066 CB GLU A 72 -3.584 1.825 -6.807 1.00 0.00 C ATOM 1067 CG GLU A 72 -4.623 1.417 -7.837 1.00 0.00 C ATOM 1068 CD GLU A 72 -4.408 2.087 -9.180 1.00 0.00 C ATOM 1069 OE1 GLU A 72 -3.237 2.308 -9.552 1.00 0.00 O ATOM 1070 OE2 GLU A 72 -5.411 2.390 -9.859 1.00 0.00 O ATOM 0 H GLU A 72 -2.291 1.104 -4.511 1.00 0.00 H new ATOM 0 HA GLU A 72 -4.757 2.603 -5.184 1.00 0.00 H new ATOM 0 HB2 GLU A 72 -3.252 2.841 -7.021 1.00 0.00 H new ATOM 0 HB3 GLU A 72 -2.713 1.178 -6.906 1.00 0.00 H new ATOM 0 HG2 GLU A 72 -4.595 0.335 -7.966 1.00 0.00 H new ATOM 0 HG3 GLU A 72 -5.616 1.668 -7.465 1.00 0.00 H new ATOM 1077 N LEU A 73 -5.909 0.542 -4.318 1.00 0.00 N ATOM 1078 CA LEU A 73 -6.738 -0.621 -4.024 1.00 0.00 C ATOM 1079 C LEU A 73 -7.186 -1.310 -5.309 1.00 0.00 C ATOM 1080 O LEU A 73 -7.977 -0.760 -6.078 1.00 0.00 O ATOM 1081 CB LEU A 73 -7.960 -0.206 -3.202 1.00 0.00 C ATOM 1082 CG LEU A 73 -7.675 0.612 -1.942 1.00 0.00 C ATOM 1083 CD1 LEU A 73 -8.939 0.772 -1.112 1.00 0.00 C ATOM 1084 CD2 LEU A 73 -6.574 -0.043 -1.120 1.00 0.00 C ATOM 0 H LEU A 73 -6.194 1.396 -3.838 1.00 0.00 H new ATOM 0 HA LEU A 73 -6.140 -1.325 -3.446 1.00 0.00 H new ATOM 0 HB2 LEU A 73 -8.625 0.372 -3.844 1.00 0.00 H new ATOM 0 HB3 LEU A 73 -8.501 -1.107 -2.912 1.00 0.00 H new ATOM 0 HG LEU A 73 -7.336 1.603 -2.244 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -8.717 1.357 -0.219 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -9.699 1.285 -1.702 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -9.309 -0.211 -0.819 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -6.384 0.552 -0.227 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -6.886 -1.046 -0.828 1.00 0.00 H new ATOM 0 HD23 LEU A 73 -5.663 -0.105 -1.716 1.00 0.00 H new ATOM 1096 N LEU A 74 -6.678 -2.516 -5.536 1.00 0.00 N ATOM 1097 CA LEU A 74 -7.027 -3.282 -6.727 1.00 0.00 C ATOM 1098 C LEU A 74 -8.412 -3.907 -6.586 1.00 0.00 C ATOM 1099 O LEU A 74 -8.879 -4.160 -5.477 1.00 0.00 O ATOM 1100 CB LEU A 74 -5.986 -4.374 -6.979 1.00 0.00 C ATOM 1101 CG LEU A 74 -4.523 -3.953 -6.831 1.00 0.00 C ATOM 1102 CD1 LEU A 74 -3.646 -5.163 -6.549 1.00 0.00 C ATOM 1103 CD2 LEU A 74 -4.048 -3.227 -8.081 1.00 0.00 C ATOM 0 H LEU A 74 -6.023 -2.985 -4.911 1.00 0.00 H new ATOM 0 HA LEU A 74 -7.041 -2.599 -7.576 1.00 0.00 H new ATOM 0 HB2 LEU A 74 -6.178 -5.197 -6.291 1.00 0.00 H new ATOM 0 HB3 LEU A 74 -6.132 -4.761 -7.987 1.00 0.00 H new ATOM 0 HG LEU A 74 -4.445 -3.269 -5.986 1.00 0.00 H new ATOM 0 HD11 LEU A 74 -2.609 -4.845 -6.447 1.00 0.00 H new ATOM 0 HD12 LEU A 74 -3.972 -5.641 -5.625 1.00 0.00 H new ATOM 0 HD13 LEU A 74 -3.728 -5.872 -7.373 1.00 0.00 H new ATOM 0 HD21 LEU A 74 -3.005 -2.935 -7.958 1.00 0.00 H new ATOM 0 HD22 LEU A 74 -4.140 -3.888 -8.943 1.00 0.00 H new ATOM 0 HD23 LEU A 74 -4.658 -2.337 -8.239 1.00 0.00 H new