USER MOD reduce.3.24.130724 H: found=0, std=0, add=458, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 460 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 33 LYS NZ :NH3+ 173:sc= -0.174 (180deg=-0.258) USER MOD Set 1.2: A 35 LYS NZ :NH3+ -108:sc=-0.00314 (180deg=-0.105) USER MOD Single : A 21 TYR OH : rot -41:sc= 0.352 USER MOD Single : A 25 LYS NZ :NH3+ -179:sc= 0.313 (180deg=0.3) USER MOD Single : A 38 TYR OH : rot 150:sc= -0.761 USER MOD Single : A 41 LYS NZ :NH3+ -120:sc= 0.243 (180deg=-0.311) USER MOD Single : A 43 LYS NZ :NH3+ -166:sc= -0.0265 (180deg=-0.219) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 50 ASN : amide:sc= -3.7! K(o=-3.7!,f=-0.59) USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 57 ASN : amide:sc= -2.62! C(o=-2.6!,f=-4.8!) USER MOD Single : A 60 CYS SG : rot 50:sc= -2.3! USER MOD Single : A 69 GLN : amide:sc= -0.88 K(o=-0.88,f=0) USER MOD Single : A 70 SER OG : rot 82:sc= 1.27 USER MOD Single : A 71 GLN : amide:sc= 0 X(o=0,f=-0.074) USER MOD Single : B 5 GLN : amide:sc= -3.38! C(o=-3.4!,f=-10!) USER MOD Single : B 6 THR OG1 : rot 39:sc= -1.57! USER MOD ----------------------------------------------------------------- ATOM 179 N GLU A 19 -11.041 -6.218 3.181 1.00 0.00 N ATOM 180 CA GLU A 19 -10.497 -7.407 2.536 1.00 0.00 C ATOM 181 C GLU A 19 -9.012 -7.233 2.233 1.00 0.00 C ATOM 182 O GLU A 19 -8.590 -6.192 1.731 1.00 0.00 O ATOM 183 CB GLU A 19 -11.257 -7.695 1.242 1.00 0.00 C ATOM 184 CG GLU A 19 -10.790 -8.953 0.528 1.00 0.00 C ATOM 185 CD GLU A 19 -11.635 -9.283 -0.688 1.00 0.00 C ATOM 186 OE1 GLU A 19 -11.711 -8.440 -1.606 1.00 0.00 O ATOM 187 OE2 GLU A 19 -12.219 -10.386 -0.722 1.00 0.00 O ATOM 0 HA GLU A 19 -10.614 -8.248 3.220 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -12.319 -7.789 1.468 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -11.148 -6.844 0.570 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -9.752 -8.827 0.221 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -10.818 -9.792 1.223 1.00 0.00 H new ATOM 194 N GLU A 20 -8.226 -8.262 2.534 1.00 0.00 N ATOM 195 CA GLU A 20 -6.789 -8.222 2.286 1.00 0.00 C ATOM 196 C GLU A 20 -6.482 -8.448 0.808 1.00 0.00 C ATOM 197 O GLU A 20 -6.986 -9.389 0.195 1.00 0.00 O ATOM 198 CB GLU A 20 -6.073 -9.277 3.134 1.00 0.00 C ATOM 199 CG GLU A 20 -6.204 -9.047 4.631 1.00 0.00 C ATOM 200 CD GLU A 20 -5.514 -10.120 5.451 1.00 0.00 C ATOM 201 OE1 GLU A 20 -4.947 -11.058 4.849 1.00 0.00 O ATOM 202 OE2 GLU A 20 -5.542 -10.026 6.696 1.00 0.00 O ATOM 0 H GLU A 20 -8.559 -9.132 2.949 1.00 0.00 H new ATOM 0 HA GLU A 20 -6.427 -7.233 2.566 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -6.474 -10.261 2.890 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -5.016 -9.289 2.868 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -5.781 -8.075 4.883 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -7.260 -9.014 4.898 1.00 0.00 H new ATOM 209 N TYR A 21 -5.648 -7.579 0.244 1.00 0.00 N ATOM 210 CA TYR A 21 -5.265 -7.678 -1.162 1.00 0.00 C ATOM 211 C TYR A 21 -3.769 -7.939 -1.306 1.00 0.00 C ATOM 212 O TYR A 21 -2.950 -7.292 -0.654 1.00 0.00 O ATOM 213 CB TYR A 21 -5.646 -6.400 -1.915 1.00 0.00 C ATOM 214 CG TYR A 21 -7.116 -6.302 -2.265 1.00 0.00 C ATOM 215 CD1 TYR A 21 -8.101 -6.537 -1.314 1.00 0.00 C ATOM 216 CD2 TYR A 21 -7.517 -5.973 -3.555 1.00 0.00 C ATOM 217 CE1 TYR A 21 -9.441 -6.449 -1.638 1.00 0.00 C ATOM 218 CE2 TYR A 21 -8.856 -5.882 -3.885 1.00 0.00 C ATOM 219 CZ TYR A 21 -9.813 -6.120 -2.923 1.00 0.00 C ATOM 220 OH TYR A 21 -11.148 -6.031 -3.249 1.00 0.00 O ATOM 0 H TYR A 21 -5.223 -6.796 0.740 1.00 0.00 H new ATOM 0 HA TYR A 21 -5.806 -8.519 -1.595 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -5.370 -5.538 -1.308 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -5.061 -6.344 -2.833 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -7.814 -6.793 -0.305 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -6.770 -5.785 -4.312 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -10.194 -6.637 -0.887 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -9.151 -5.626 -4.892 1.00 0.00 H new ATOM 0 HH TYR A 21 -11.640 -6.760 -2.816 1.00 0.00 H new ATOM 230 N VAL A 22 -3.422 -8.891 -2.168 1.00 0.00 N ATOM 231 CA VAL A 22 -2.026 -9.242 -2.405 1.00 0.00 C ATOM 232 C VAL A 22 -1.251 -8.056 -2.969 1.00 0.00 C ATOM 233 O VAL A 22 -1.724 -7.367 -3.873 1.00 0.00 O ATOM 234 CB VAL A 22 -1.903 -10.427 -3.382 1.00 0.00 C ATOM 235 CG1 VAL A 22 -0.446 -10.828 -3.560 1.00 0.00 C ATOM 236 CG2 VAL A 22 -2.735 -11.607 -2.901 1.00 0.00 C ATOM 0 H VAL A 22 -4.090 -9.434 -2.715 1.00 0.00 H new ATOM 0 HA VAL A 22 -1.604 -9.527 -1.442 1.00 0.00 H new ATOM 0 HB VAL A 22 -2.288 -10.113 -4.352 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -0.381 -11.666 -4.254 1.00 0.00 H new ATOM 0 HG12 VAL A 22 0.118 -9.984 -3.957 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -0.029 -11.121 -2.597 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -2.635 -12.434 -3.604 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -2.385 -11.922 -1.918 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -3.782 -11.311 -2.835 1.00 0.00 H new ATOM 246 N VAL A 23 -0.056 -7.826 -2.434 1.00 0.00 N ATOM 247 CA VAL A 23 0.785 -6.725 -2.890 1.00 0.00 C ATOM 248 C VAL A 23 2.130 -7.238 -3.389 1.00 0.00 C ATOM 249 O VAL A 23 2.783 -8.046 -2.728 1.00 0.00 O ATOM 250 CB VAL A 23 1.025 -5.697 -1.769 1.00 0.00 C ATOM 251 CG1 VAL A 23 1.852 -4.528 -2.286 1.00 0.00 C ATOM 252 CG2 VAL A 23 -0.300 -5.214 -1.197 1.00 0.00 C ATOM 0 H VAL A 23 0.351 -8.386 -1.685 1.00 0.00 H new ATOM 0 HA VAL A 23 0.255 -6.238 -3.709 1.00 0.00 H new ATOM 0 HB VAL A 23 1.584 -6.180 -0.968 1.00 0.00 H new ATOM 0 HG11 VAL A 23 2.012 -3.811 -1.481 1.00 0.00 H new ATOM 0 HG12 VAL A 23 2.815 -4.893 -2.643 1.00 0.00 H new ATOM 0 HG13 VAL A 23 1.322 -4.041 -3.105 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -0.112 -4.488 -0.406 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -0.888 -4.746 -1.986 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -0.850 -6.061 -0.788 1.00 0.00 H new ATOM 262 N GLU A 24 2.536 -6.768 -4.565 1.00 0.00 N ATOM 263 CA GLU A 24 3.801 -7.182 -5.160 1.00 0.00 C ATOM 264 C GLU A 24 4.989 -6.542 -4.443 1.00 0.00 C ATOM 265 O GLU A 24 5.927 -7.235 -4.049 1.00 0.00 O ATOM 266 CB GLU A 24 3.830 -6.815 -6.647 1.00 0.00 C ATOM 267 CG GLU A 24 5.101 -7.250 -7.359 1.00 0.00 C ATOM 268 CD GLU A 24 5.100 -6.888 -8.832 1.00 0.00 C ATOM 269 OE1 GLU A 24 5.006 -5.683 -9.147 1.00 0.00 O ATOM 270 OE2 GLU A 24 5.194 -7.809 -9.669 1.00 0.00 O ATOM 0 H GLU A 24 2.006 -6.100 -5.125 1.00 0.00 H new ATOM 0 HA GLU A 24 3.883 -8.264 -5.053 1.00 0.00 H new ATOM 0 HB2 GLU A 24 2.973 -7.271 -7.142 1.00 0.00 H new ATOM 0 HB3 GLU A 24 3.719 -5.735 -6.748 1.00 0.00 H new ATOM 0 HG2 GLU A 24 5.960 -6.786 -6.876 1.00 0.00 H new ATOM 0 HG3 GLU A 24 5.220 -8.328 -7.254 1.00 0.00 H new ATOM 277 N LYS A 25 4.945 -5.218 -4.288 1.00 0.00 N ATOM 278 CA LYS A 25 6.029 -4.487 -3.631 1.00 0.00 C ATOM 279 C LYS A 25 5.734 -2.995 -3.550 1.00 0.00 C ATOM 280 O LYS A 25 5.269 -2.388 -4.514 1.00 0.00 O ATOM 281 CB LYS A 25 7.344 -4.704 -4.384 1.00 0.00 C ATOM 282 CG LYS A 25 8.497 -3.861 -3.862 1.00 0.00 C ATOM 283 CD LYS A 25 8.836 -4.205 -2.421 1.00 0.00 C ATOM 284 CE LYS A 25 9.921 -3.291 -1.879 1.00 0.00 C ATOM 285 NZ LYS A 25 9.476 -1.873 -1.831 1.00 0.00 N ATOM 0 H LYS A 25 4.174 -4.632 -4.607 1.00 0.00 H new ATOM 0 HA LYS A 25 6.115 -4.874 -2.616 1.00 0.00 H new ATOM 0 HB2 LYS A 25 7.618 -5.757 -4.321 1.00 0.00 H new ATOM 0 HB3 LYS A 25 7.189 -4.478 -5.439 1.00 0.00 H new ATOM 0 HG2 LYS A 25 9.375 -4.016 -4.490 1.00 0.00 H new ATOM 0 HG3 LYS A 25 8.237 -2.805 -3.933 1.00 0.00 H new ATOM 0 HD2 LYS A 25 7.942 -4.118 -1.804 1.00 0.00 H new ATOM 0 HD3 LYS A 25 9.166 -5.242 -2.360 1.00 0.00 H new ATOM 0 HE2 LYS A 25 10.204 -3.617 -0.878 1.00 0.00 H new ATOM 0 HE3 LYS A 25 10.810 -3.372 -2.504 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 10.250 -1.278 -1.472 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 9.213 -1.559 -2.787 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 8.653 -1.789 -1.201 1.00 0.00 H new ATOM 299 N VAL A 26 6.037 -2.410 -2.396 1.00 0.00 N ATOM 300 CA VAL A 26 5.840 -0.984 -2.176 1.00 0.00 C ATOM 301 C VAL A 26 6.643 -0.178 -3.197 1.00 0.00 C ATOM 302 O VAL A 26 7.744 -0.574 -3.581 1.00 0.00 O ATOM 303 CB VAL A 26 6.250 -0.591 -0.738 1.00 0.00 C ATOM 304 CG1 VAL A 26 7.176 0.611 -0.734 1.00 0.00 C ATOM 305 CG2 VAL A 26 5.020 -0.310 0.106 1.00 0.00 C ATOM 0 H VAL A 26 6.423 -2.907 -1.593 1.00 0.00 H new ATOM 0 HA VAL A 26 4.781 -0.758 -2.303 1.00 0.00 H new ATOM 0 HB VAL A 26 6.791 -1.433 -0.306 1.00 0.00 H new ATOM 0 HG11 VAL A 26 7.444 0.860 0.293 1.00 0.00 H new ATOM 0 HG12 VAL A 26 8.079 0.377 -1.298 1.00 0.00 H new ATOM 0 HG13 VAL A 26 6.671 1.461 -1.193 1.00 0.00 H new ATOM 0 HG21 VAL A 26 5.326 -0.035 1.115 1.00 0.00 H new ATOM 0 HG22 VAL A 26 4.454 0.509 -0.337 1.00 0.00 H new ATOM 0 HG23 VAL A 26 4.395 -1.202 0.147 1.00 0.00 H new ATOM 315 N LEU A 27 6.084 0.940 -3.650 1.00 0.00 N ATOM 316 CA LEU A 27 6.756 1.771 -4.641 1.00 0.00 C ATOM 317 C LEU A 27 7.292 3.072 -4.046 1.00 0.00 C ATOM 318 O LEU A 27 8.388 3.504 -4.403 1.00 0.00 O ATOM 319 CB LEU A 27 5.817 2.080 -5.814 1.00 0.00 C ATOM 320 CG LEU A 27 5.324 0.865 -6.612 1.00 0.00 C ATOM 321 CD1 LEU A 27 6.483 -0.050 -6.984 1.00 0.00 C ATOM 322 CD2 LEU A 27 4.264 0.101 -5.833 1.00 0.00 C ATOM 0 H LEU A 27 5.174 1.289 -3.349 1.00 0.00 H new ATOM 0 HA LEU A 27 7.611 1.199 -5.002 1.00 0.00 H new ATOM 0 HB2 LEU A 27 4.949 2.615 -5.429 1.00 0.00 H new ATOM 0 HB3 LEU A 27 6.330 2.756 -6.498 1.00 0.00 H new ATOM 0 HG LEU A 27 4.873 1.230 -7.535 1.00 0.00 H new ATOM 0 HD11 LEU A 27 6.106 -0.903 -7.549 1.00 0.00 H new ATOM 0 HD12 LEU A 27 7.200 0.500 -7.593 1.00 0.00 H new ATOM 0 HD13 LEU A 27 6.973 -0.403 -6.077 1.00 0.00 H new ATOM 0 HD21 LEU A 27 3.929 -0.756 -6.418 1.00 0.00 H new ATOM 0 HD22 LEU A 27 4.685 -0.246 -4.890 1.00 0.00 H new ATOM 0 HD23 LEU A 27 3.417 0.757 -5.633 1.00 0.00 H new ATOM 334 N ASP A 28 6.529 3.706 -3.152 1.00 0.00 N ATOM 335 CA ASP A 28 6.975 4.969 -2.555 1.00 0.00 C ATOM 336 C ASP A 28 6.309 5.242 -1.205 1.00 0.00 C ATOM 337 O ASP A 28 5.960 4.318 -0.476 1.00 0.00 O ATOM 338 CB ASP A 28 6.693 6.136 -3.511 1.00 0.00 C ATOM 339 CG ASP A 28 7.523 6.076 -4.779 1.00 0.00 C ATOM 340 OD1 ASP A 28 8.767 6.126 -4.678 1.00 0.00 O ATOM 341 OD2 ASP A 28 6.929 5.977 -5.874 1.00 0.00 O ATOM 0 H ASP A 28 5.619 3.376 -2.830 1.00 0.00 H new ATOM 0 HA ASP A 28 8.048 4.879 -2.383 1.00 0.00 H new ATOM 0 HB2 ASP A 28 5.635 6.135 -3.775 1.00 0.00 H new ATOM 0 HB3 ASP A 28 6.892 7.076 -2.997 1.00 0.00 H new ATOM 346 N ARG A 29 6.152 6.530 -0.882 1.00 0.00 N ATOM 347 CA ARG A 29 5.548 6.957 0.380 1.00 0.00 C ATOM 348 C ARG A 29 5.171 8.436 0.315 1.00 0.00 C ATOM 349 O ARG A 29 5.942 9.254 -0.189 1.00 0.00 O ATOM 350 CB ARG A 29 6.529 6.728 1.534 1.00 0.00 C ATOM 351 CG ARG A 29 6.056 7.295 2.864 1.00 0.00 C ATOM 352 CD ARG A 29 7.150 7.220 3.920 1.00 0.00 C ATOM 353 NE ARG A 29 6.704 7.729 5.217 1.00 0.00 N ATOM 354 CZ ARG A 29 6.339 8.990 5.434 1.00 0.00 C ATOM 355 NH1 ARG A 29 6.382 9.879 4.450 1.00 0.00 N ATOM 356 NH2 ARG A 29 5.933 9.364 6.639 1.00 0.00 N ATOM 0 H ARG A 29 6.439 7.300 -1.486 1.00 0.00 H new ATOM 0 HA ARG A 29 4.647 6.368 0.550 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.700 5.657 1.646 1.00 0.00 H new ATOM 0 HB3 ARG A 29 7.488 7.179 1.278 1.00 0.00 H new ATOM 0 HG2 ARG A 29 5.748 8.332 2.730 1.00 0.00 H new ATOM 0 HG3 ARG A 29 5.180 6.744 3.206 1.00 0.00 H new ATOM 0 HD2 ARG A 29 7.475 6.186 4.030 1.00 0.00 H new ATOM 0 HD3 ARG A 29 8.015 7.792 3.585 1.00 0.00 H new ATOM 0 HE ARG A 29 6.671 7.078 6.002 1.00 0.00 H new ATOM 0 HH11 ARG A 29 6.696 9.597 3.521 1.00 0.00 H new ATOM 0 HH12 ARG A 29 6.101 10.844 4.622 1.00 0.00 H new ATOM 0 HH21 ARG A 29 5.900 8.685 7.400 1.00 0.00 H new ATOM 0 HH22 ARG A 29 5.653 10.331 6.806 1.00 0.00 H new ATOM 370 N ARG A 30 3.989 8.779 0.821 1.00 0.00 N ATOM 371 CA ARG A 30 3.538 10.169 0.803 1.00 0.00 C ATOM 372 C ARG A 30 2.508 10.455 1.894 1.00 0.00 C ATOM 373 O ARG A 30 1.604 9.655 2.136 1.00 0.00 O ATOM 374 CB ARG A 30 2.951 10.518 -0.566 1.00 0.00 C ATOM 375 CG ARG A 30 1.706 9.721 -0.918 1.00 0.00 C ATOM 376 CD ARG A 30 1.160 10.117 -2.279 1.00 0.00 C ATOM 377 NE ARG A 30 0.821 11.536 -2.340 1.00 0.00 N ATOM 378 CZ ARG A 30 0.309 12.129 -3.415 1.00 0.00 C ATOM 379 NH1 ARG A 30 0.067 11.426 -4.514 1.00 0.00 N ATOM 380 NH2 ARG A 30 0.033 13.426 -3.390 1.00 0.00 N ATOM 0 H ARG A 30 3.333 8.123 1.244 1.00 0.00 H new ATOM 0 HA ARG A 30 4.410 10.793 0.999 1.00 0.00 H new ATOM 0 HB2 ARG A 30 2.710 11.581 -0.588 1.00 0.00 H new ATOM 0 HB3 ARG A 30 3.709 10.348 -1.331 1.00 0.00 H new ATOM 0 HG2 ARG A 30 1.941 8.657 -0.914 1.00 0.00 H new ATOM 0 HG3 ARG A 30 0.942 9.882 -0.157 1.00 0.00 H new ATOM 0 HD2 ARG A 30 1.899 9.887 -3.047 1.00 0.00 H new ATOM 0 HD3 ARG A 30 0.274 9.523 -2.501 1.00 0.00 H new ATOM 0 HE ARG A 30 0.986 12.106 -1.510 1.00 0.00 H new ATOM 0 HH11 ARG A 30 0.274 10.427 -4.536 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -0.326 11.884 -5.336 1.00 0.00 H new ATOM 0 HH21 ARG A 30 0.213 13.970 -2.546 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -0.360 13.880 -4.215 1.00 0.00 H new ATOM 394 N VAL A 31 2.640 11.615 2.533 1.00 0.00 N ATOM 395 CA VAL A 31 1.711 12.030 3.581 1.00 0.00 C ATOM 396 C VAL A 31 0.644 12.959 3.003 1.00 0.00 C ATOM 397 O VAL A 31 0.949 13.825 2.182 1.00 0.00 O ATOM 398 CB VAL A 31 2.439 12.745 4.736 1.00 0.00 C ATOM 399 CG1 VAL A 31 1.452 13.151 5.821 1.00 0.00 C ATOM 400 CG2 VAL A 31 3.534 11.856 5.307 1.00 0.00 C ATOM 0 H VAL A 31 3.384 12.286 2.342 1.00 0.00 H new ATOM 0 HA VAL A 31 1.242 11.129 3.977 1.00 0.00 H new ATOM 0 HB VAL A 31 2.904 13.650 4.344 1.00 0.00 H new ATOM 0 HG11 VAL A 31 1.985 13.654 6.628 1.00 0.00 H new ATOM 0 HG12 VAL A 31 0.707 13.827 5.401 1.00 0.00 H new ATOM 0 HG13 VAL A 31 0.956 12.263 6.212 1.00 0.00 H new ATOM 0 HG21 VAL A 31 4.038 12.377 6.121 1.00 0.00 H new ATOM 0 HG22 VAL A 31 3.094 10.933 5.684 1.00 0.00 H new ATOM 0 HG23 VAL A 31 4.256 11.621 4.525 1.00 0.00 H new ATOM 410 N VAL A 32 -0.605 12.772 3.421 1.00 0.00 N ATOM 411 CA VAL A 32 -1.704 13.600 2.922 1.00 0.00 C ATOM 412 C VAL A 32 -2.101 14.684 3.920 1.00 0.00 C ATOM 413 O VAL A 32 -2.366 15.825 3.542 1.00 0.00 O ATOM 414 CB VAL A 32 -2.941 12.748 2.579 1.00 0.00 C ATOM 415 CG1 VAL A 32 -2.632 11.802 1.429 1.00 0.00 C ATOM 416 CG2 VAL A 32 -3.417 11.973 3.799 1.00 0.00 C ATOM 0 H VAL A 32 -0.882 12.061 4.098 1.00 0.00 H new ATOM 0 HA VAL A 32 -1.337 14.080 2.015 1.00 0.00 H new ATOM 0 HB VAL A 32 -3.743 13.417 2.269 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -3.516 11.207 1.199 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -2.345 12.379 0.550 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -1.813 11.140 1.712 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -4.291 11.378 3.534 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -2.621 11.314 4.145 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -3.680 12.671 4.594 1.00 0.00 H new ATOM 426 N LYS A 33 -2.146 14.313 5.193 1.00 0.00 N ATOM 427 CA LYS A 33 -2.518 15.237 6.260 1.00 0.00 C ATOM 428 C LYS A 33 -2.184 14.615 7.609 1.00 0.00 C ATOM 429 O LYS A 33 -3.050 14.444 8.467 1.00 0.00 O ATOM 430 CB LYS A 33 -4.012 15.567 6.182 1.00 0.00 C ATOM 431 CG LYS A 33 -4.907 14.337 6.182 1.00 0.00 C ATOM 432 CD LYS A 33 -6.379 14.714 6.148 1.00 0.00 C ATOM 433 CE LYS A 33 -7.267 13.481 6.107 1.00 0.00 C ATOM 434 NZ LYS A 33 -7.045 12.597 7.284 1.00 0.00 N ATOM 0 H LYS A 33 -1.928 13.370 5.515 1.00 0.00 H new ATOM 0 HA LYS A 33 -1.956 16.164 6.143 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -4.280 16.201 7.027 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -4.202 16.144 5.277 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -4.671 13.715 5.319 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -4.705 13.739 7.071 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -6.623 15.311 7.026 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -6.577 15.336 5.275 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -8.313 13.788 6.075 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -7.071 12.923 5.192 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -7.749 11.832 7.281 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -6.090 12.189 7.236 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -7.141 13.152 8.158 1.00 0.00 H new ATOM 448 N GLY A 34 -0.920 14.246 7.767 1.00 0.00 N ATOM 449 CA GLY A 34 -0.483 13.606 8.988 1.00 0.00 C ATOM 450 C GLY A 34 -0.467 12.104 8.823 1.00 0.00 C ATOM 451 O GLY A 34 0.318 11.403 9.462 1.00 0.00 O ATOM 0 H GLY A 34 -0.189 14.380 7.068 1.00 0.00 H new ATOM 0 HA2 GLY A 34 0.513 13.959 9.254 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -1.148 13.881 9.807 1.00 0.00 H new ATOM 455 N LYS A 35 -1.340 11.614 7.943 1.00 0.00 N ATOM 456 CA LYS A 35 -1.436 10.195 7.661 1.00 0.00 C ATOM 457 C LYS A 35 -0.504 9.811 6.521 1.00 0.00 C ATOM 458 O LYS A 35 -0.451 10.485 5.491 1.00 0.00 O ATOM 459 CB LYS A 35 -2.872 9.825 7.311 1.00 0.00 C ATOM 460 CG LYS A 35 -3.827 9.936 8.485 1.00 0.00 C ATOM 461 CD LYS A 35 -5.231 9.502 8.102 1.00 0.00 C ATOM 462 CE LYS A 35 -6.153 9.487 9.307 1.00 0.00 C ATOM 463 NZ LYS A 35 -6.289 10.835 9.923 1.00 0.00 N ATOM 0 H LYS A 35 -1.993 12.191 7.413 1.00 0.00 H new ATOM 0 HA LYS A 35 -1.136 9.645 8.553 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -3.220 10.473 6.507 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -2.894 8.804 6.930 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -3.466 9.320 9.309 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -3.848 10.965 8.843 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -5.629 10.178 7.346 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -5.197 8.508 7.655 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -7.136 9.125 9.006 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -5.769 8.787 10.049 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -5.780 10.855 10.830 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -5.887 11.551 9.285 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -7.295 11.042 10.086 1.00 0.00 H new ATOM 477 N VAL A 36 0.228 8.728 6.716 1.00 0.00 N ATOM 478 CA VAL A 36 1.165 8.246 5.711 1.00 0.00 C ATOM 479 C VAL A 36 0.536 7.158 4.844 1.00 0.00 C ATOM 480 O VAL A 36 -0.255 6.348 5.328 1.00 0.00 O ATOM 481 CB VAL A 36 2.446 7.700 6.369 1.00 0.00 C ATOM 482 CG1 VAL A 36 2.113 6.551 7.304 1.00 0.00 C ATOM 483 CG2 VAL A 36 3.453 7.270 5.315 1.00 0.00 C ATOM 0 H VAL A 36 0.193 8.162 7.564 1.00 0.00 H new ATOM 0 HA VAL A 36 1.423 9.095 5.077 1.00 0.00 H new ATOM 0 HB VAL A 36 2.899 8.498 6.957 1.00 0.00 H new ATOM 0 HG11 VAL A 36 3.029 6.176 7.761 1.00 0.00 H new ATOM 0 HG12 VAL A 36 1.436 6.901 8.083 1.00 0.00 H new ATOM 0 HG13 VAL A 36 1.635 5.750 6.740 1.00 0.00 H new ATOM 0 HG21 VAL A 36 4.350 6.888 5.803 1.00 0.00 H new ATOM 0 HG22 VAL A 36 3.017 6.488 4.693 1.00 0.00 H new ATOM 0 HG23 VAL A 36 3.715 8.125 4.692 1.00 0.00 H new ATOM 493 N GLU A 37 0.895 7.143 3.563 1.00 0.00 N ATOM 494 CA GLU A 37 0.369 6.149 2.633 1.00 0.00 C ATOM 495 C GLU A 37 1.404 5.815 1.563 1.00 0.00 C ATOM 496 O GLU A 37 1.958 6.702 0.915 1.00 0.00 O ATOM 497 CB GLU A 37 -0.922 6.650 1.985 1.00 0.00 C ATOM 498 CG GLU A 37 -0.749 7.936 1.197 1.00 0.00 C ATOM 499 CD GLU A 37 -2.058 8.450 0.628 1.00 0.00 C ATOM 500 OE1 GLU A 37 -2.989 8.706 1.422 1.00 0.00 O ATOM 501 OE2 GLU A 37 -2.152 8.598 -0.609 1.00 0.00 O ATOM 0 H GLU A 37 1.547 7.807 3.146 1.00 0.00 H new ATOM 0 HA GLU A 37 0.146 5.241 3.194 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -1.309 5.877 1.321 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -1.671 6.808 2.761 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -0.313 8.698 1.843 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -0.044 7.767 0.383 1.00 0.00 H new ATOM 508 N TYR A 38 1.663 4.525 1.399 1.00 0.00 N ATOM 509 CA TYR A 38 2.638 4.047 0.425 1.00 0.00 C ATOM 510 C TYR A 38 1.963 3.548 -0.845 1.00 0.00 C ATOM 511 O TYR A 38 0.788 3.182 -0.834 1.00 0.00 O ATOM 512 CB TYR A 38 3.480 2.915 1.022 1.00 0.00 C ATOM 513 CG TYR A 38 4.367 3.337 2.170 1.00 0.00 C ATOM 514 CD1 TYR A 38 3.836 3.925 3.309 1.00 0.00 C ATOM 515 CD2 TYR A 38 5.740 3.139 2.115 1.00 0.00 C ATOM 516 CE1 TYR A 38 4.646 4.307 4.358 1.00 0.00 C ATOM 517 CE2 TYR A 38 6.558 3.516 3.158 1.00 0.00 C ATOM 518 CZ TYR A 38 6.007 4.101 4.280 1.00 0.00 C ATOM 519 OH TYR A 38 6.819 4.479 5.324 1.00 0.00 O ATOM 0 H TYR A 38 1.208 3.784 1.932 1.00 0.00 H new ATOM 0 HA TYR A 38 3.280 4.891 0.170 1.00 0.00 H new ATOM 0 HB2 TYR A 38 2.813 2.124 1.366 1.00 0.00 H new ATOM 0 HB3 TYR A 38 4.102 2.488 0.236 1.00 0.00 H new ATOM 0 HD1 TYR A 38 2.770 4.086 3.375 1.00 0.00 H new ATOM 0 HD2 TYR A 38 6.175 2.681 1.239 1.00 0.00 H new ATOM 0 HE1 TYR A 38 4.216 4.765 5.236 1.00 0.00 H new ATOM 0 HE2 TYR A 38 7.624 3.355 3.098 1.00 0.00 H new ATOM 0 HH TYR A 38 7.599 3.887 5.363 1.00 0.00 H new ATOM 529 N LEU A 39 2.726 3.516 -1.932 1.00 0.00 N ATOM 530 CA LEU A 39 2.222 3.029 -3.208 1.00 0.00 C ATOM 531 C LEU A 39 2.418 1.520 -3.290 1.00 0.00 C ATOM 532 O LEU A 39 3.433 1.000 -2.830 1.00 0.00 O ATOM 533 CB LEU A 39 2.930 3.726 -4.373 1.00 0.00 C ATOM 534 CG LEU A 39 2.501 3.257 -5.765 1.00 0.00 C ATOM 535 CD1 LEU A 39 0.988 3.185 -5.859 1.00 0.00 C ATOM 536 CD2 LEU A 39 3.056 4.187 -6.832 1.00 0.00 C ATOM 0 H LEU A 39 3.699 3.823 -1.953 1.00 0.00 H new ATOM 0 HA LEU A 39 1.158 3.257 -3.278 1.00 0.00 H new ATOM 0 HB2 LEU A 39 2.752 4.799 -4.297 1.00 0.00 H new ATOM 0 HB3 LEU A 39 4.004 3.573 -4.270 1.00 0.00 H new ATOM 0 HG LEU A 39 2.904 2.258 -5.932 1.00 0.00 H new ATOM 0 HD11 LEU A 39 0.701 2.850 -6.856 1.00 0.00 H new ATOM 0 HD12 LEU A 39 0.610 2.482 -5.117 1.00 0.00 H new ATOM 0 HD13 LEU A 39 0.564 4.172 -5.672 1.00 0.00 H new ATOM 0 HD21 LEU A 39 2.742 3.840 -7.816 1.00 0.00 H new ATOM 0 HD22 LEU A 39 2.680 5.196 -6.666 1.00 0.00 H new ATOM 0 HD23 LEU A 39 4.145 4.192 -6.779 1.00 0.00 H new ATOM 548 N LEU A 40 1.444 0.807 -3.846 1.00 0.00 N ATOM 549 CA LEU A 40 1.544 -0.646 -3.935 1.00 0.00 C ATOM 550 C LEU A 40 1.011 -1.187 -5.257 1.00 0.00 C ATOM 551 O LEU A 40 -0.109 -0.879 -5.664 1.00 0.00 O ATOM 552 CB LEU A 40 0.786 -1.303 -2.776 1.00 0.00 C ATOM 553 CG LEU A 40 1.372 -1.045 -1.384 1.00 0.00 C ATOM 554 CD1 LEU A 40 0.985 0.328 -0.885 1.00 0.00 C ATOM 555 CD2 LEU A 40 0.922 -2.104 -0.395 1.00 0.00 C ATOM 0 H LEU A 40 0.589 1.203 -4.236 1.00 0.00 H new ATOM 0 HA LEU A 40 2.604 -0.893 -3.877 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -0.245 -0.949 -2.790 1.00 0.00 H new ATOM 0 HB3 LEU A 40 0.756 -2.379 -2.946 1.00 0.00 H new ATOM 0 HG LEU A 40 2.458 -1.094 -1.469 1.00 0.00 H new ATOM 0 HD11 LEU A 40 1.412 0.489 0.105 1.00 0.00 H new ATOM 0 HD12 LEU A 40 1.364 1.085 -1.571 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -0.101 0.402 -0.828 1.00 0.00 H new ATOM 0 HD21 LEU A 40 1.354 -1.895 0.584 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -0.165 -2.095 -0.322 1.00 0.00 H new ATOM 0 HD23 LEU A 40 1.254 -3.085 -0.736 1.00 0.00 H new ATOM 567 N LYS A 41 1.819 -2.023 -5.905 1.00 0.00 N ATOM 568 CA LYS A 41 1.433 -2.647 -7.163 1.00 0.00 C ATOM 569 C LYS A 41 0.505 -3.821 -6.865 1.00 0.00 C ATOM 570 O LYS A 41 0.887 -4.756 -6.162 1.00 0.00 O ATOM 571 CB LYS A 41 2.685 -3.117 -7.920 1.00 0.00 C ATOM 572 CG LYS A 41 2.438 -3.521 -9.369 1.00 0.00 C ATOM 573 CD LYS A 41 1.637 -4.809 -9.477 1.00 0.00 C ATOM 574 CE LYS A 41 1.453 -5.232 -10.926 1.00 0.00 C ATOM 575 NZ LYS A 41 2.755 -5.510 -11.593 1.00 0.00 N ATOM 0 H LYS A 41 2.749 -2.283 -5.576 1.00 0.00 H new ATOM 0 HA LYS A 41 0.909 -1.928 -7.793 1.00 0.00 H new ATOM 0 HB2 LYS A 41 3.426 -2.318 -7.901 1.00 0.00 H new ATOM 0 HB3 LYS A 41 3.117 -3.965 -7.389 1.00 0.00 H new ATOM 0 HG2 LYS A 41 1.906 -2.720 -9.882 1.00 0.00 H new ATOM 0 HG3 LYS A 41 3.394 -3.646 -9.878 1.00 0.00 H new ATOM 0 HD2 LYS A 41 2.145 -5.602 -8.927 1.00 0.00 H new ATOM 0 HD3 LYS A 41 0.662 -4.672 -9.010 1.00 0.00 H new ATOM 0 HE2 LYS A 41 0.826 -6.123 -10.967 1.00 0.00 H new ATOM 0 HE3 LYS A 41 0.927 -4.447 -11.469 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 2.871 -4.873 -12.407 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 3.531 -5.355 -10.918 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 2.774 -6.497 -11.921 1.00 0.00 H new ATOM 589 N TRP A 42 -0.719 -3.760 -7.376 1.00 0.00 N ATOM 590 CA TRP A 42 -1.695 -4.814 -7.127 1.00 0.00 C ATOM 591 C TRP A 42 -1.658 -5.891 -8.207 1.00 0.00 C ATOM 592 O TRP A 42 -1.642 -5.593 -9.401 1.00 0.00 O ATOM 593 CB TRP A 42 -3.093 -4.209 -7.011 1.00 0.00 C ATOM 594 CG TRP A 42 -3.125 -3.025 -6.095 1.00 0.00 C ATOM 595 CD1 TRP A 42 -2.965 -1.715 -6.445 1.00 0.00 C ATOM 596 CD2 TRP A 42 -3.285 -3.045 -4.671 1.00 0.00 C ATOM 597 NE1 TRP A 42 -3.029 -0.919 -5.327 1.00 0.00 N ATOM 598 CE2 TRP A 42 -3.226 -1.710 -4.228 1.00 0.00 C ATOM 599 CE3 TRP A 42 -3.479 -4.058 -3.729 1.00 0.00 C ATOM 600 CZ2 TRP A 42 -3.350 -1.365 -2.886 1.00 0.00 C ATOM 601 CZ3 TRP A 42 -3.602 -3.713 -2.395 1.00 0.00 C ATOM 602 CH2 TRP A 42 -3.538 -2.377 -1.985 1.00 0.00 C ATOM 0 H TRP A 42 -1.058 -2.997 -7.962 1.00 0.00 H new ATOM 0 HA TRP A 42 -1.435 -5.298 -6.186 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -3.440 -3.910 -8.000 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -3.786 -4.967 -6.646 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -2.811 -1.357 -7.452 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -2.943 0.097 -5.318 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -3.532 -5.092 -4.037 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -3.300 -0.334 -2.567 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -3.750 -4.488 -1.658 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -3.639 -2.140 -0.936 1.00 0.00 H new ATOM 613 N LYS A 43 -1.643 -7.147 -7.766 1.00 0.00 N ATOM 614 CA LYS A 43 -1.607 -8.289 -8.672 1.00 0.00 C ATOM 615 C LYS A 43 -2.843 -8.319 -9.567 1.00 0.00 C ATOM 616 O LYS A 43 -3.943 -7.976 -9.135 1.00 0.00 O ATOM 617 CB LYS A 43 -1.508 -9.590 -7.872 1.00 0.00 C ATOM 618 CG LYS A 43 -1.442 -10.840 -8.736 1.00 0.00 C ATOM 619 CD LYS A 43 -1.359 -12.103 -7.889 1.00 0.00 C ATOM 620 CE LYS A 43 -0.078 -12.152 -7.070 1.00 0.00 C ATOM 621 NZ LYS A 43 1.135 -12.153 -7.933 1.00 0.00 N ATOM 0 H LYS A 43 -1.655 -7.399 -6.778 1.00 0.00 H new ATOM 0 HA LYS A 43 -0.728 -8.190 -9.309 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -0.621 -9.550 -7.240 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -2.370 -9.664 -7.208 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -2.323 -10.888 -9.376 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -0.574 -10.784 -9.393 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -2.219 -12.150 -7.221 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -1.410 -12.979 -8.536 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -0.044 -11.295 -6.398 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -0.080 -13.046 -6.446 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 1.964 -12.423 -7.366 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 1.009 -12.834 -8.708 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 1.281 -11.202 -8.328 1.00 0.00 H new ATOM 635 N GLY A 44 -2.650 -8.733 -10.816 1.00 0.00 N ATOM 636 CA GLY A 44 -3.752 -8.800 -11.759 1.00 0.00 C ATOM 637 C GLY A 44 -4.084 -7.446 -12.357 1.00 0.00 C ATOM 638 O GLY A 44 -4.213 -7.314 -13.575 1.00 0.00 O ATOM 0 H GLY A 44 -1.748 -9.024 -11.192 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -3.500 -9.496 -12.559 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -4.633 -9.198 -11.256 1.00 0.00 H new ATOM 642 N PHE A 45 -4.213 -6.438 -11.502 1.00 0.00 N ATOM 643 CA PHE A 45 -4.523 -5.086 -11.953 1.00 0.00 C ATOM 644 C PHE A 45 -3.366 -4.518 -12.769 1.00 0.00 C ATOM 645 O PHE A 45 -2.199 -4.724 -12.431 1.00 0.00 O ATOM 646 CB PHE A 45 -4.821 -4.172 -10.758 1.00 0.00 C ATOM 647 CG PHE A 45 -6.084 -4.518 -10.015 1.00 0.00 C ATOM 648 CD1 PHE A 45 -6.318 -5.810 -9.567 1.00 0.00 C ATOM 649 CD2 PHE A 45 -7.040 -3.545 -9.763 1.00 0.00 C ATOM 650 CE1 PHE A 45 -7.479 -6.122 -8.883 1.00 0.00 C ATOM 651 CE2 PHE A 45 -8.201 -3.853 -9.080 1.00 0.00 C ATOM 652 CZ PHE A 45 -8.421 -5.143 -8.641 1.00 0.00 C ATOM 0 H PHE A 45 -4.108 -6.531 -10.492 1.00 0.00 H new ATOM 0 HA PHE A 45 -5.410 -5.133 -12.585 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -3.981 -4.215 -10.064 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -4.891 -3.143 -11.111 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -5.585 -6.581 -9.754 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -6.875 -2.534 -10.105 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -7.648 -7.131 -8.538 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -8.936 -3.085 -8.890 1.00 0.00 H new ATOM 0 HZ PHE A 45 -9.329 -5.386 -8.109 1.00 0.00 H new ATOM 662 N SER A 46 -3.695 -3.806 -13.843 1.00 0.00 N ATOM 663 CA SER A 46 -2.684 -3.210 -14.710 1.00 0.00 C ATOM 664 C SER A 46 -1.700 -2.370 -13.898 1.00 0.00 C ATOM 665 O SER A 46 -2.088 -1.688 -12.949 1.00 0.00 O ATOM 666 CB SER A 46 -3.345 -2.351 -15.787 1.00 0.00 C ATOM 667 OG SER A 46 -4.222 -3.123 -16.589 1.00 0.00 O ATOM 0 H SER A 46 -4.656 -3.628 -14.134 1.00 0.00 H new ATOM 0 HA SER A 46 -2.132 -4.017 -15.193 1.00 0.00 H new ATOM 0 HB2 SER A 46 -3.898 -1.537 -15.318 1.00 0.00 H new ATOM 0 HB3 SER A 46 -2.579 -1.896 -16.415 1.00 0.00 H new ATOM 0 HG SER A 46 -4.633 -2.550 -17.269 1.00 0.00 H new ATOM 673 N ASP A 47 -0.425 -2.435 -14.275 1.00 0.00 N ATOM 674 CA ASP A 47 0.622 -1.689 -13.582 1.00 0.00 C ATOM 675 C ASP A 47 0.268 -0.209 -13.479 1.00 0.00 C ATOM 676 O ASP A 47 0.509 0.427 -12.455 1.00 0.00 O ATOM 677 CB ASP A 47 1.960 -1.858 -14.306 1.00 0.00 C ATOM 678 CG ASP A 47 2.407 -3.306 -14.372 1.00 0.00 C ATOM 679 OD1 ASP A 47 1.674 -4.179 -13.860 1.00 0.00 O ATOM 680 OD2 ASP A 47 3.489 -3.567 -14.938 1.00 0.00 O ATOM 0 H ASP A 47 -0.092 -2.998 -15.058 1.00 0.00 H new ATOM 0 HA ASP A 47 0.708 -2.090 -12.572 1.00 0.00 H new ATOM 0 HB2 ASP A 47 1.874 -1.461 -15.318 1.00 0.00 H new ATOM 0 HB3 ASP A 47 2.722 -1.269 -13.796 1.00 0.00 H new ATOM 685 N GLU A 48 -0.305 0.333 -14.547 1.00 0.00 N ATOM 686 CA GLU A 48 -0.694 1.734 -14.579 1.00 0.00 C ATOM 687 C GLU A 48 -1.735 2.041 -13.503 1.00 0.00 C ATOM 688 O GLU A 48 -1.792 3.157 -12.984 1.00 0.00 O ATOM 689 CB GLU A 48 -1.245 2.088 -15.959 1.00 0.00 C ATOM 690 CG GLU A 48 -0.239 1.892 -17.082 1.00 0.00 C ATOM 691 CD GLU A 48 -0.809 2.244 -18.441 1.00 0.00 C ATOM 692 OE1 GLU A 48 -1.217 3.409 -18.631 1.00 0.00 O ATOM 693 OE2 GLU A 48 -0.845 1.354 -19.318 1.00 0.00 O ATOM 0 H GLU A 48 -0.510 -0.180 -15.404 1.00 0.00 H new ATOM 0 HA GLU A 48 0.189 2.339 -14.377 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -2.124 1.475 -16.159 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -1.575 3.127 -15.954 1.00 0.00 H new ATOM 0 HG2 GLU A 48 0.640 2.508 -16.890 1.00 0.00 H new ATOM 0 HG3 GLU A 48 0.095 0.854 -17.089 1.00 0.00 H new ATOM 700 N ASP A 49 -2.564 1.048 -13.188 1.00 0.00 N ATOM 701 CA ASP A 49 -3.615 1.203 -12.187 1.00 0.00 C ATOM 702 C ASP A 49 -3.066 1.189 -10.759 1.00 0.00 C ATOM 703 O ASP A 49 -3.652 0.568 -9.871 1.00 0.00 O ATOM 704 CB ASP A 49 -4.652 0.093 -12.351 1.00 0.00 C ATOM 705 CG ASP A 49 -5.428 0.211 -13.648 1.00 0.00 C ATOM 706 OD1 ASP A 49 -4.794 0.191 -14.724 1.00 0.00 O ATOM 707 OD2 ASP A 49 -6.672 0.324 -13.588 1.00 0.00 O ATOM 0 H ASP A 49 -2.527 0.122 -13.615 1.00 0.00 H new ATOM 0 HA ASP A 49 -4.078 2.176 -12.349 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -4.152 -0.875 -12.317 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -5.347 0.122 -11.512 1.00 0.00 H new ATOM 712 N ASN A 50 -1.956 1.885 -10.533 1.00 0.00 N ATOM 713 CA ASN A 50 -1.360 1.954 -9.203 1.00 0.00 C ATOM 714 C ASN A 50 -2.288 2.679 -8.233 1.00 0.00 C ATOM 715 O ASN A 50 -2.917 3.674 -8.591 1.00 0.00 O ATOM 716 CB ASN A 50 -0.004 2.663 -9.258 1.00 0.00 C ATOM 717 CG ASN A 50 1.108 1.771 -9.780 1.00 0.00 C ATOM 718 OD1 ASN A 50 2.211 2.240 -10.059 1.00 0.00 O ATOM 719 ND2 ASN A 50 0.835 0.474 -9.892 1.00 0.00 N ATOM 0 H ASN A 50 -1.453 2.407 -11.250 1.00 0.00 H new ATOM 0 HA ASN A 50 -1.210 0.935 -8.846 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -0.086 3.544 -9.895 1.00 0.00 H new ATOM 0 HB3 ASN A 50 0.257 3.015 -8.260 1.00 0.00 H new ATOM 0 HD21 ASN A 50 1.553 -0.172 -10.220 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -0.093 0.125 -9.650 1.00 0.00 H new ATOM 726 N THR A 51 -2.373 2.172 -7.006 1.00 0.00 N ATOM 727 CA THR A 51 -3.229 2.775 -5.992 1.00 0.00 C ATOM 728 C THR A 51 -2.532 2.825 -4.636 1.00 0.00 C ATOM 729 O THR A 51 -2.028 1.815 -4.145 1.00 0.00 O ATOM 730 CB THR A 51 -4.556 2.005 -5.849 1.00 0.00 C ATOM 731 OG1 THR A 51 -5.232 1.955 -7.110 1.00 0.00 O ATOM 732 CG2 THR A 51 -5.455 2.662 -4.814 1.00 0.00 C ATOM 0 H THR A 51 -1.861 1.348 -6.692 1.00 0.00 H new ATOM 0 HA THR A 51 -3.440 3.792 -6.322 1.00 0.00 H new ATOM 0 HB THR A 51 -4.327 0.992 -5.518 1.00 0.00 H new ATOM 0 HG1 THR A 51 -6.074 1.463 -7.011 1.00 0.00 H new ATOM 0 HG21 THR A 51 -6.385 2.100 -4.731 1.00 0.00 H new ATOM 0 HG22 THR A 51 -4.950 2.673 -3.848 1.00 0.00 H new ATOM 0 HG23 THR A 51 -5.675 3.685 -5.120 1.00 0.00 H new ATOM 740 N TRP A 52 -2.508 4.013 -4.042 1.00 0.00 N ATOM 741 CA TRP A 52 -1.874 4.216 -2.744 1.00 0.00 C ATOM 742 C TRP A 52 -2.840 3.882 -1.610 1.00 0.00 C ATOM 743 O TRP A 52 -4.033 4.176 -1.693 1.00 0.00 O ATOM 744 CB TRP A 52 -1.381 5.659 -2.615 1.00 0.00 C ATOM 745 CG TRP A 52 -0.459 6.059 -3.703 1.00 0.00 C ATOM 746 CD1 TRP A 52 -0.745 6.093 -5.017 1.00 0.00 C ATOM 747 CD2 TRP A 52 0.901 6.470 -3.571 1.00 0.00 C ATOM 748 NE1 TRP A 52 0.349 6.498 -5.730 1.00 0.00 N ATOM 749 CE2 TRP A 52 1.377 6.742 -4.863 1.00 0.00 C ATOM 750 CE3 TRP A 52 1.760 6.637 -2.486 1.00 0.00 C ATOM 751 CZ2 TRP A 52 2.677 7.171 -5.103 1.00 0.00 C ATOM 752 CZ3 TRP A 52 3.049 7.062 -2.721 1.00 0.00 C ATOM 753 CH2 TRP A 52 3.499 7.326 -4.021 1.00 0.00 C ATOM 0 H TRP A 52 -2.923 4.855 -4.441 1.00 0.00 H new ATOM 0 HA TRP A 52 -1.018 3.544 -2.672 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -2.240 6.331 -2.610 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -0.876 5.780 -1.657 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -1.702 5.837 -5.447 1.00 0.00 H new ATOM 0 HE1 TRP A 52 0.391 6.601 -6.744 1.00 0.00 H new ATOM 0 HE3 TRP A 52 1.421 6.437 -1.480 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 3.025 7.374 -6.105 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 3.724 7.194 -1.889 1.00 0.00 H new ATOM 0 HH2 TRP A 52 4.515 7.659 -4.172 1.00 0.00 H new ATOM 764 N GLU A 53 -2.319 3.260 -0.556 1.00 0.00 N ATOM 765 CA GLU A 53 -3.138 2.879 0.589 1.00 0.00 C ATOM 766 C GLU A 53 -2.488 3.305 1.903 1.00 0.00 C ATOM 767 O GLU A 53 -1.271 3.210 2.061 1.00 0.00 O ATOM 768 CB GLU A 53 -3.367 1.366 0.594 1.00 0.00 C ATOM 769 CG GLU A 53 -4.212 0.873 -0.570 1.00 0.00 C ATOM 770 CD GLU A 53 -5.641 1.377 -0.517 1.00 0.00 C ATOM 771 OE1 GLU A 53 -5.843 2.609 -0.544 1.00 0.00 O ATOM 772 OE2 GLU A 53 -6.562 0.535 -0.453 1.00 0.00 O ATOM 0 H GLU A 53 -1.334 3.010 -0.472 1.00 0.00 H new ATOM 0 HA GLU A 53 -4.096 3.392 0.499 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -2.401 0.861 0.570 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -3.851 1.084 1.529 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -3.754 1.193 -1.506 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -4.216 -0.217 -0.573 1.00 0.00 H new ATOM 779 N PRO A 54 -3.296 3.776 2.872 1.00 0.00 N ATOM 780 CA PRO A 54 -2.792 4.209 4.179 1.00 0.00 C ATOM 781 C PRO A 54 -2.025 3.097 4.887 1.00 0.00 C ATOM 782 O PRO A 54 -2.429 1.935 4.857 1.00 0.00 O ATOM 783 CB PRO A 54 -4.057 4.577 4.965 1.00 0.00 C ATOM 784 CG PRO A 54 -5.185 3.954 4.213 1.00 0.00 C ATOM 785 CD PRO A 54 -4.758 3.918 2.776 1.00 0.00 C ATOM 0 HA PRO A 54 -2.089 5.037 4.089 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -4.009 4.199 5.986 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -4.178 5.658 5.031 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -5.392 2.950 4.583 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -6.100 4.533 4.333 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -5.211 3.084 2.241 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -5.042 4.828 2.247 1.00 0.00 H new ATOM 793 N GLU A 55 -0.912 3.466 5.513 1.00 0.00 N ATOM 794 CA GLU A 55 -0.070 2.509 6.223 1.00 0.00 C ATOM 795 C GLU A 55 -0.881 1.688 7.224 1.00 0.00 C ATOM 796 O GLU A 55 -0.589 0.516 7.459 1.00 0.00 O ATOM 797 CB GLU A 55 1.067 3.243 6.941 1.00 0.00 C ATOM 798 CG GLU A 55 2.086 2.317 7.585 1.00 0.00 C ATOM 799 CD GLU A 55 3.220 3.070 8.252 1.00 0.00 C ATOM 800 OE1 GLU A 55 2.943 3.867 9.173 1.00 0.00 O ATOM 801 OE2 GLU A 55 4.385 2.863 7.852 1.00 0.00 O ATOM 0 H GLU A 55 -0.571 4.427 5.543 1.00 0.00 H new ATOM 0 HA GLU A 55 0.351 1.821 5.490 1.00 0.00 H new ATOM 0 HB2 GLU A 55 1.578 3.889 6.227 1.00 0.00 H new ATOM 0 HB3 GLU A 55 0.642 3.890 7.709 1.00 0.00 H new ATOM 0 HG2 GLU A 55 1.586 1.691 8.324 1.00 0.00 H new ATOM 0 HG3 GLU A 55 2.495 1.649 6.827 1.00 0.00 H new ATOM 808 N GLU A 56 -1.896 2.308 7.817 1.00 0.00 N ATOM 809 CA GLU A 56 -2.738 1.628 8.797 1.00 0.00 C ATOM 810 C GLU A 56 -3.543 0.497 8.158 1.00 0.00 C ATOM 811 O GLU A 56 -3.571 -0.621 8.673 1.00 0.00 O ATOM 812 CB GLU A 56 -3.685 2.626 9.467 1.00 0.00 C ATOM 813 CG GLU A 56 -2.967 3.742 10.209 1.00 0.00 C ATOM 814 CD GLU A 56 -3.922 4.717 10.872 1.00 0.00 C ATOM 815 OE1 GLU A 56 -5.151 4.523 10.749 1.00 0.00 O ATOM 816 OE2 GLU A 56 -3.442 5.675 11.512 1.00 0.00 O ATOM 0 H GLU A 56 -2.156 3.278 7.637 1.00 0.00 H new ATOM 0 HA GLU A 56 -2.081 1.192 9.549 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -4.334 3.064 8.708 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -4.328 2.091 10.166 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -2.315 3.307 10.967 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -2.328 4.284 9.511 1.00 0.00 H new ATOM 823 N ASN A 57 -4.200 0.794 7.040 1.00 0.00 N ATOM 824 CA ASN A 57 -5.010 -0.201 6.341 1.00 0.00 C ATOM 825 C ASN A 57 -4.160 -1.340 5.797 1.00 0.00 C ATOM 826 O ASN A 57 -4.405 -2.508 6.097 1.00 0.00 O ATOM 827 CB ASN A 57 -5.771 0.452 5.187 1.00 0.00 C ATOM 828 CG ASN A 57 -6.825 1.431 5.667 1.00 0.00 C ATOM 829 OD1 ASN A 57 -6.524 2.381 6.389 1.00 0.00 O ATOM 830 ND2 ASN A 57 -8.070 1.203 5.266 1.00 0.00 N ATOM 0 H ASN A 57 -4.188 1.714 6.599 1.00 0.00 H new ATOM 0 HA ASN A 57 -5.713 -0.612 7.065 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -5.065 0.972 4.539 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -6.246 -0.322 4.585 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -8.822 1.828 5.557 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -8.275 0.403 4.667 1.00 0.00 H new ATOM 837 N LEU A 58 -3.172 -0.992 4.983 1.00 0.00 N ATOM 838 CA LEU A 58 -2.296 -1.985 4.377 1.00 0.00 C ATOM 839 C LEU A 58 -1.632 -2.867 5.433 1.00 0.00 C ATOM 840 O LEU A 58 -1.389 -2.431 6.560 1.00 0.00 O ATOM 841 CB LEU A 58 -1.252 -1.297 3.488 1.00 0.00 C ATOM 842 CG LEU A 58 -0.398 -0.225 4.161 1.00 0.00 C ATOM 843 CD1 LEU A 58 0.614 -0.857 5.096 1.00 0.00 C ATOM 844 CD2 LEU A 58 0.299 0.629 3.113 1.00 0.00 C ATOM 0 H LEU A 58 -2.957 -0.028 4.727 1.00 0.00 H new ATOM 0 HA LEU A 58 -2.904 -2.639 3.752 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -0.588 -2.061 3.084 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -1.768 -0.843 2.641 1.00 0.00 H new ATOM 0 HG LEU A 58 -1.051 0.417 4.752 1.00 0.00 H new ATOM 0 HD11 LEU A 58 1.213 -0.076 5.566 1.00 0.00 H new ATOM 0 HD12 LEU A 58 0.093 -1.427 5.865 1.00 0.00 H new ATOM 0 HD13 LEU A 58 1.266 -1.523 4.530 1.00 0.00 H new ATOM 0 HD21 LEU A 58 0.904 1.389 3.607 1.00 0.00 H new ATOM 0 HD22 LEU A 58 0.940 -0.002 2.497 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -0.447 1.113 2.483 1.00 0.00 H new ATOM 856 N ASP A 59 -1.355 -4.113 5.062 1.00 0.00 N ATOM 857 CA ASP A 59 -0.732 -5.069 5.970 1.00 0.00 C ATOM 858 C ASP A 59 0.547 -5.637 5.359 1.00 0.00 C ATOM 859 O ASP A 59 0.671 -6.848 5.165 1.00 0.00 O ATOM 860 CB ASP A 59 -1.708 -6.203 6.292 1.00 0.00 C ATOM 861 CG ASP A 59 -1.199 -7.119 7.391 1.00 0.00 C ATOM 862 OD1 ASP A 59 -0.095 -6.864 7.918 1.00 0.00 O ATOM 863 OD2 ASP A 59 -1.906 -8.093 7.724 1.00 0.00 O ATOM 0 H ASP A 59 -1.554 -4.485 4.133 1.00 0.00 H new ATOM 0 HA ASP A 59 -0.474 -4.549 6.893 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -2.666 -5.778 6.593 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -1.888 -6.789 5.391 1.00 0.00 H new ATOM 868 N CYS A 60 1.490 -4.755 5.049 1.00 0.00 N ATOM 869 CA CYS A 60 2.756 -5.168 4.450 1.00 0.00 C ATOM 870 C CYS A 60 3.923 -4.344 5.000 1.00 0.00 C ATOM 871 O CYS A 60 4.618 -3.661 4.249 1.00 0.00 O ATOM 872 CB CYS A 60 2.688 -5.027 2.928 1.00 0.00 C ATOM 873 SG CYS A 60 2.357 -3.343 2.360 1.00 0.00 S ATOM 0 H CYS A 60 1.403 -3.750 5.202 1.00 0.00 H new ATOM 0 HA CYS A 60 2.927 -6.213 4.708 1.00 0.00 H new ATOM 0 HB2 CYS A 60 3.631 -5.365 2.500 1.00 0.00 H new ATOM 0 HB3 CYS A 60 1.910 -5.688 2.547 1.00 0.00 H new ATOM 0 HG CYS A 60 3.166 -2.517 2.955 1.00 0.00 H new ATOM 879 N PRO A 61 4.155 -4.401 6.325 1.00 0.00 N ATOM 880 CA PRO A 61 5.244 -3.658 6.969 1.00 0.00 C ATOM 881 C PRO A 61 6.615 -4.042 6.421 1.00 0.00 C ATOM 882 O PRO A 61 7.494 -3.193 6.275 1.00 0.00 O ATOM 883 CB PRO A 61 5.131 -4.047 8.449 1.00 0.00 C ATOM 884 CG PRO A 61 4.326 -5.302 8.462 1.00 0.00 C ATOM 885 CD PRO A 61 3.386 -5.195 7.298 1.00 0.00 C ATOM 0 HA PRO A 61 5.156 -2.586 6.793 1.00 0.00 H new ATOM 0 HB2 PRO A 61 6.115 -4.205 8.891 1.00 0.00 H new ATOM 0 HB3 PRO A 61 4.645 -3.261 9.027 1.00 0.00 H new ATOM 0 HG2 PRO A 61 4.967 -6.179 8.368 1.00 0.00 H new ATOM 0 HG3 PRO A 61 3.779 -5.406 9.399 1.00 0.00 H new ATOM 0 HD2 PRO A 61 3.122 -6.175 6.901 1.00 0.00 H new ATOM 0 HD3 PRO A 61 2.454 -4.702 7.575 1.00 0.00 H new ATOM 893 N ASP A 62 6.793 -5.326 6.125 1.00 0.00 N ATOM 894 CA ASP A 62 8.060 -5.824 5.599 1.00 0.00 C ATOM 895 C ASP A 62 8.431 -5.127 4.292 1.00 0.00 C ATOM 896 O ASP A 62 9.577 -4.720 4.104 1.00 0.00 O ATOM 897 CB ASP A 62 7.987 -7.336 5.386 1.00 0.00 C ATOM 898 CG ASP A 62 9.276 -7.905 4.825 1.00 0.00 C ATOM 899 OD1 ASP A 62 10.323 -7.767 5.490 1.00 0.00 O ATOM 900 OD2 ASP A 62 9.236 -8.492 3.723 1.00 0.00 O ATOM 0 H ASP A 62 6.075 -6.041 6.241 1.00 0.00 H new ATOM 0 HA ASP A 62 8.836 -5.603 6.331 1.00 0.00 H new ATOM 0 HB2 ASP A 62 7.761 -7.823 6.335 1.00 0.00 H new ATOM 0 HB3 ASP A 62 7.166 -7.565 4.706 1.00 0.00 H new ATOM 905 N LEU A 63 7.458 -4.981 3.395 1.00 0.00 N ATOM 906 CA LEU A 63 7.701 -4.321 2.119 1.00 0.00 C ATOM 907 C LEU A 63 7.982 -2.844 2.348 1.00 0.00 C ATOM 908 O LEU A 63 8.832 -2.247 1.685 1.00 0.00 O ATOM 909 CB LEU A 63 6.507 -4.491 1.174 1.00 0.00 C ATOM 910 CG LEU A 63 6.219 -5.928 0.731 1.00 0.00 C ATOM 911 CD1 LEU A 63 5.663 -6.751 1.883 1.00 0.00 C ATOM 912 CD2 LEU A 63 5.256 -5.934 -0.445 1.00 0.00 C ATOM 0 H LEU A 63 6.501 -5.309 3.529 1.00 0.00 H new ATOM 0 HA LEU A 63 8.569 -4.786 1.652 1.00 0.00 H new ATOM 0 HB2 LEU A 63 5.618 -4.095 1.665 1.00 0.00 H new ATOM 0 HB3 LEU A 63 6.679 -3.883 0.286 1.00 0.00 H new ATOM 0 HG LEU A 63 7.158 -6.383 0.415 1.00 0.00 H new ATOM 0 HD11 LEU A 63 5.467 -7.768 1.542 1.00 0.00 H new ATOM 0 HD12 LEU A 63 6.388 -6.774 2.697 1.00 0.00 H new ATOM 0 HD13 LEU A 63 4.735 -6.301 2.237 1.00 0.00 H new ATOM 0 HD21 LEU A 63 5.060 -6.962 -0.750 1.00 0.00 H new ATOM 0 HD22 LEU A 63 4.320 -5.458 -0.152 1.00 0.00 H new ATOM 0 HD23 LEU A 63 5.696 -5.386 -1.278 1.00 0.00 H new ATOM 924 N ILE A 64 7.265 -2.266 3.306 1.00 0.00 N ATOM 925 CA ILE A 64 7.431 -0.864 3.649 1.00 0.00 C ATOM 926 C ILE A 64 8.870 -0.578 4.060 1.00 0.00 C ATOM 927 O ILE A 64 9.494 0.351 3.555 1.00 0.00 O ATOM 928 CB ILE A 64 6.473 -0.462 4.790 1.00 0.00 C ATOM 929 CG1 ILE A 64 5.022 -0.570 4.311 1.00 0.00 C ATOM 930 CG2 ILE A 64 6.779 0.945 5.284 1.00 0.00 C ATOM 931 CD1 ILE A 64 3.997 -0.307 5.393 1.00 0.00 C ATOM 0 H ILE A 64 6.560 -2.753 3.860 1.00 0.00 H new ATOM 0 HA ILE A 64 7.192 -0.273 2.765 1.00 0.00 H new ATOM 0 HB ILE A 64 6.617 -1.145 5.627 1.00 0.00 H new ATOM 0 HG12 ILE A 64 4.865 0.137 3.496 1.00 0.00 H new ATOM 0 HG13 ILE A 64 4.858 -1.567 3.903 1.00 0.00 H new ATOM 0 HG21 ILE A 64 6.091 1.206 6.088 1.00 0.00 H new ATOM 0 HG22 ILE A 64 7.803 0.986 5.655 1.00 0.00 H new ATOM 0 HG23 ILE A 64 6.663 1.652 4.463 1.00 0.00 H new ATOM 0 HD11 ILE A 64 2.995 -0.402 4.976 1.00 0.00 H new ATOM 0 HD12 ILE A 64 4.125 -1.030 6.199 1.00 0.00 H new ATOM 0 HD13 ILE A 64 4.132 0.701 5.785 1.00 0.00 H new ATOM 943 N ALA A 65 9.397 -1.395 4.966 1.00 0.00 N ATOM 944 CA ALA A 65 10.769 -1.238 5.433 1.00 0.00 C ATOM 945 C ALA A 65 11.752 -1.390 4.279 1.00 0.00 C ATOM 946 O ALA A 65 12.721 -0.639 4.174 1.00 0.00 O ATOM 947 CB ALA A 65 11.072 -2.253 6.526 1.00 0.00 C ATOM 0 H ALA A 65 8.894 -2.173 5.392 1.00 0.00 H new ATOM 0 HA ALA A 65 10.880 -0.235 5.846 1.00 0.00 H new ATOM 0 HB1 ALA A 65 12.100 -2.125 6.866 1.00 0.00 H new ATOM 0 HB2 ALA A 65 10.391 -2.100 7.363 1.00 0.00 H new ATOM 0 HB3 ALA A 65 10.943 -3.261 6.132 1.00 0.00 H new ATOM 953 N GLU A 66 11.492 -2.365 3.412 1.00 0.00 N ATOM 954 CA GLU A 66 12.350 -2.617 2.258 1.00 0.00 C ATOM 955 C GLU A 66 12.506 -1.352 1.418 1.00 0.00 C ATOM 956 O GLU A 66 13.549 -1.127 0.804 1.00 0.00 O ATOM 957 CB GLU A 66 11.770 -3.749 1.404 1.00 0.00 C ATOM 958 CG GLU A 66 12.619 -4.099 0.190 1.00 0.00 C ATOM 959 CD GLU A 66 13.987 -4.643 0.561 1.00 0.00 C ATOM 960 OE1 GLU A 66 14.768 -3.908 1.200 1.00 0.00 O ATOM 961 OE2 GLU A 66 14.277 -5.806 0.210 1.00 0.00 O ATOM 0 H GLU A 66 10.693 -2.994 3.487 1.00 0.00 H new ATOM 0 HA GLU A 66 13.334 -2.916 2.619 1.00 0.00 H new ATOM 0 HB2 GLU A 66 11.656 -4.638 2.024 1.00 0.00 H new ATOM 0 HB3 GLU A 66 10.773 -3.464 1.069 1.00 0.00 H new ATOM 0 HG2 GLU A 66 12.092 -4.837 -0.415 1.00 0.00 H new ATOM 0 HG3 GLU A 66 12.743 -3.210 -0.429 1.00 0.00 H new ATOM 968 N PHE A 67 11.461 -0.533 1.402 1.00 0.00 N ATOM 969 CA PHE A 67 11.463 0.712 0.647 1.00 0.00 C ATOM 970 C PHE A 67 12.554 1.656 1.145 1.00 0.00 C ATOM 971 O PHE A 67 13.406 2.099 0.373 1.00 0.00 O ATOM 972 CB PHE A 67 10.091 1.377 0.775 1.00 0.00 C ATOM 973 CG PHE A 67 10.034 2.786 0.263 1.00 0.00 C ATOM 974 CD1 PHE A 67 10.319 3.076 -1.060 1.00 0.00 C ATOM 975 CD2 PHE A 67 9.686 3.819 1.115 1.00 0.00 C ATOM 976 CE1 PHE A 67 10.259 4.377 -1.524 1.00 0.00 C ATOM 977 CE2 PHE A 67 9.624 5.120 0.660 1.00 0.00 C ATOM 978 CZ PHE A 67 9.912 5.401 -0.661 1.00 0.00 C ATOM 0 H PHE A 67 10.594 -0.712 1.909 1.00 0.00 H new ATOM 0 HA PHE A 67 11.670 0.489 -0.400 1.00 0.00 H new ATOM 0 HB2 PHE A 67 9.358 0.777 0.235 1.00 0.00 H new ATOM 0 HB3 PHE A 67 9.795 1.372 1.824 1.00 0.00 H new ATOM 0 HD1 PHE A 67 10.591 2.279 -1.736 1.00 0.00 H new ATOM 0 HD2 PHE A 67 9.460 3.604 2.149 1.00 0.00 H new ATOM 0 HE1 PHE A 67 10.483 4.593 -2.558 1.00 0.00 H new ATOM 0 HE2 PHE A 67 9.351 5.917 1.336 1.00 0.00 H new ATOM 0 HZ PHE A 67 9.866 6.419 -1.020 1.00 0.00 H new ATOM 988 N LEU A 68 12.515 1.966 2.436 1.00 0.00 N ATOM 989 CA LEU A 68 13.481 2.861 3.047 1.00 0.00 C ATOM 990 C LEU A 68 14.892 2.278 3.017 1.00 0.00 C ATOM 991 O LEU A 68 15.863 2.995 2.776 1.00 0.00 O ATOM 992 CB LEU A 68 13.053 3.162 4.482 1.00 0.00 C ATOM 993 CG LEU A 68 11.685 3.839 4.617 1.00 0.00 C ATOM 994 CD1 LEU A 68 11.561 5.001 3.647 1.00 0.00 C ATOM 995 CD2 LEU A 68 10.555 2.845 4.405 1.00 0.00 C ATOM 0 H LEU A 68 11.815 1.604 3.083 1.00 0.00 H new ATOM 0 HA LEU A 68 13.506 3.786 2.471 1.00 0.00 H new ATOM 0 HB2 LEU A 68 13.038 2.229 5.045 1.00 0.00 H new ATOM 0 HB3 LEU A 68 13.806 3.801 4.944 1.00 0.00 H new ATOM 0 HG LEU A 68 11.606 4.227 5.633 1.00 0.00 H new ATOM 0 HD11 LEU A 68 10.582 5.467 3.760 1.00 0.00 H new ATOM 0 HD12 LEU A 68 12.339 5.735 3.857 1.00 0.00 H new ATOM 0 HD13 LEU A 68 11.673 4.636 2.626 1.00 0.00 H new ATOM 0 HD21 LEU A 68 9.597 3.356 4.507 1.00 0.00 H new ATOM 0 HD22 LEU A 68 10.632 2.414 3.407 1.00 0.00 H new ATOM 0 HD23 LEU A 68 10.624 2.051 5.149 1.00 0.00 H new ATOM 1007 N GLN A 69 15.001 0.977 3.268 1.00 0.00 N ATOM 1008 CA GLN A 69 16.297 0.305 3.273 1.00 0.00 C ATOM 1009 C GLN A 69 16.992 0.432 1.919 1.00 0.00 C ATOM 1010 O GLN A 69 18.197 0.675 1.854 1.00 0.00 O ATOM 1011 CB GLN A 69 16.130 -1.171 3.637 1.00 0.00 C ATOM 1012 CG GLN A 69 15.579 -1.393 5.035 1.00 0.00 C ATOM 1013 CD GLN A 69 15.470 -2.863 5.392 1.00 0.00 C ATOM 1014 OE1 GLN A 69 16.463 -3.591 5.382 1.00 0.00 O ATOM 1015 NE2 GLN A 69 14.260 -3.307 5.709 1.00 0.00 N ATOM 0 H GLN A 69 14.209 0.367 3.470 1.00 0.00 H new ATOM 0 HA GLN A 69 16.921 0.790 4.024 1.00 0.00 H new ATOM 0 HB2 GLN A 69 15.464 -1.642 2.914 1.00 0.00 H new ATOM 0 HB3 GLN A 69 17.096 -1.669 3.553 1.00 0.00 H new ATOM 0 HG2 GLN A 69 16.223 -0.894 5.759 1.00 0.00 H new ATOM 0 HG3 GLN A 69 14.595 -0.930 5.111 1.00 0.00 H new ATOM 0 HE21 GLN A 69 13.465 -2.668 5.704 1.00 0.00 H new ATOM 0 HE22 GLN A 69 14.125 -4.287 5.957 1.00 0.00 H new ATOM 1024 N SER A 70 16.227 0.264 0.844 1.00 0.00 N ATOM 1025 CA SER A 70 16.774 0.357 -0.508 1.00 0.00 C ATOM 1026 C SER A 70 17.419 1.717 -0.747 1.00 0.00 C ATOM 1027 O SER A 70 18.561 1.804 -1.199 1.00 0.00 O ATOM 1028 CB SER A 70 15.670 0.125 -1.543 1.00 0.00 C ATOM 1029 OG SER A 70 15.092 -1.160 -1.395 1.00 0.00 O ATOM 0 H SER A 70 15.228 0.063 0.882 1.00 0.00 H new ATOM 0 HA SER A 70 17.538 -0.413 -0.613 1.00 0.00 H new ATOM 0 HB2 SER A 70 14.899 0.888 -1.434 1.00 0.00 H new ATOM 0 HB3 SER A 70 16.081 0.228 -2.547 1.00 0.00 H new ATOM 0 HG SER A 70 14.417 -1.135 -0.685 1.00 0.00 H new ATOM 1035 N GLN A 71 16.675 2.775 -0.446 1.00 0.00 N ATOM 1036 CA GLN A 71 17.157 4.140 -0.630 1.00 0.00 C ATOM 1037 C GLN A 71 18.070 4.565 0.516 1.00 0.00 C ATOM 1038 O GLN A 71 18.052 5.723 0.935 1.00 0.00 O ATOM 1039 CB GLN A 71 15.967 5.094 -0.736 1.00 0.00 C ATOM 1040 CG GLN A 71 14.939 4.651 -1.764 1.00 0.00 C ATOM 1041 CD GLN A 71 13.725 5.555 -1.806 1.00 0.00 C ATOM 1042 OE1 GLN A 71 13.063 5.774 -0.790 1.00 0.00 O ATOM 1043 NE2 GLN A 71 13.420 6.081 -2.985 1.00 0.00 N ATOM 0 H GLN A 71 15.729 2.713 -0.071 1.00 0.00 H new ATOM 0 HA GLN A 71 17.739 4.177 -1.551 1.00 0.00 H new ATOM 0 HB2 GLN A 71 15.486 5.175 0.239 1.00 0.00 H new ATOM 0 HB3 GLN A 71 16.328 6.089 -0.997 1.00 0.00 H new ATOM 0 HG2 GLN A 71 15.404 4.628 -2.750 1.00 0.00 H new ATOM 0 HG3 GLN A 71 14.621 3.633 -1.538 1.00 0.00 H new ATOM 0 HE21 GLN A 71 13.996 5.873 -3.801 1.00 0.00 H new ATOM 0 HE22 GLN A 71 12.610 6.694 -3.076 1.00 0.00 H new ATOM 1270 N GLN B 5 2.018 -11.203 3.176 1.00 0.00 N ATOM 1271 CA GLN B 5 1.673 -9.783 3.236 1.00 0.00 C ATOM 1272 C GLN B 5 0.548 -9.437 2.262 1.00 0.00 C ATOM 1273 O GLN B 5 0.582 -9.822 1.093 1.00 0.00 O ATOM 1274 CB GLN B 5 2.903 -8.923 2.936 1.00 0.00 C ATOM 1275 CG GLN B 5 4.096 -9.235 3.826 1.00 0.00 C ATOM 1276 CD GLN B 5 3.789 -9.058 5.300 1.00 0.00 C ATOM 1277 OE1 GLN B 5 3.429 -7.969 5.745 1.00 0.00 O ATOM 1278 NE2 GLN B 5 3.932 -10.133 6.066 1.00 0.00 N ATOM 0 HA GLN B 5 1.323 -9.572 4.246 1.00 0.00 H new ATOM 0 HB2 GLN B 5 3.190 -9.066 1.894 1.00 0.00 H new ATOM 0 HB3 GLN B 5 2.638 -7.872 3.053 1.00 0.00 H new ATOM 0 HG2 GLN B 5 4.419 -10.261 3.647 1.00 0.00 H new ATOM 0 HG3 GLN B 5 4.928 -8.586 3.552 1.00 0.00 H new ATOM 0 HE21 GLN B 5 4.233 -11.016 5.654 1.00 0.00 H new ATOM 0 HE22 GLN B 5 3.741 -10.076 7.066 1.00 0.00 H new ATOM 1287 N THR B 6 -0.445 -8.698 2.755 1.00 0.00 N ATOM 1288 CA THR B 6 -1.587 -8.289 1.938 1.00 0.00 C ATOM 1289 C THR B 6 -2.194 -6.990 2.458 1.00 0.00 C ATOM 1290 O THR B 6 -2.709 -6.942 3.574 1.00 0.00 O ATOM 1291 CB THR B 6 -2.689 -9.366 1.924 1.00 0.00 C ATOM 1292 OG1 THR B 6 -3.048 -9.712 3.266 1.00 0.00 O ATOM 1293 CG2 THR B 6 -2.235 -10.609 1.179 1.00 0.00 C ATOM 0 H THR B 6 -0.482 -8.369 3.720 1.00 0.00 H new ATOM 0 HA THR B 6 -1.209 -8.145 0.926 1.00 0.00 H new ATOM 0 HB THR B 6 -3.556 -8.956 1.406 1.00 0.00 H new ATOM 0 HG1 THR B 6 -3.054 -8.905 3.821 1.00 0.00 H new ATOM 0 HG21 THR B 6 -3.034 -11.350 1.187 1.00 0.00 H new ATOM 0 HG22 THR B 6 -1.992 -10.348 0.149 1.00 0.00 H new ATOM 0 HG23 THR B 6 -1.352 -11.023 1.666 1.00 0.00 H new ATOM 1301 N ALA B 7 -2.138 -5.942 1.642 1.00 0.00 N ATOM 1302 CA ALA B 7 -2.689 -4.647 2.026 1.00 0.00 C ATOM 1303 C ALA B 7 -4.182 -4.568 1.735 1.00 0.00 C ATOM 1304 O ALA B 7 -4.640 -4.969 0.665 1.00 0.00 O ATOM 1305 CB ALA B 7 -1.957 -3.521 1.317 1.00 0.00 C ATOM 0 H ALA B 7 -1.718 -5.964 0.713 1.00 0.00 H new ATOM 0 HA ALA B 7 -2.548 -4.537 3.101 1.00 0.00 H new ATOM 0 HB1 ALA B 7 -2.383 -2.564 1.617 1.00 0.00 H new ATOM 0 HB2 ALA B 7 -0.901 -3.548 1.585 1.00 0.00 H new ATOM 0 HB3 ALA B 7 -2.061 -3.642 0.239 1.00 0.00 H new ATOM 1311 N ARG B 8 -4.933 -4.044 2.696 1.00 0.00 N ATOM 1312 CA ARG B 8 -6.377 -3.902 2.554 1.00 0.00 C ATOM 1313 C ARG B 8 -6.715 -2.885 1.468 1.00 0.00 C ATOM 1314 O ARG B 8 -6.013 -1.888 1.300 1.00 0.00 O ATOM 1315 CB ARG B 8 -6.990 -3.471 3.882 1.00 0.00 C ATOM 1316 CG ARG B 8 -6.533 -4.318 5.057 1.00 0.00 C ATOM 1317 CD ARG B 8 -7.183 -3.865 6.355 1.00 0.00 C ATOM 1318 NE ARG B 8 -6.719 -4.641 7.501 1.00 0.00 N ATOM 1319 CZ ARG B 8 -7.135 -4.434 8.746 1.00 0.00 C ATOM 1320 NH1 ARG B 8 -8.020 -3.480 9.004 1.00 0.00 N ATOM 1321 NH2 ARG B 8 -6.665 -5.180 9.736 1.00 0.00 N ATOM 0 H ARG B 8 -4.564 -3.709 3.586 1.00 0.00 H new ATOM 0 HA ARG B 8 -6.793 -4.867 2.263 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -6.732 -2.429 4.072 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -8.076 -3.522 3.807 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -6.779 -5.363 4.871 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -5.449 -4.257 5.151 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -6.965 -2.810 6.520 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -8.266 -3.957 6.269 1.00 0.00 H new ATOM 0 HE ARG B 8 -6.038 -5.383 7.337 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -8.383 -2.903 8.246 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -8.337 -3.324 9.961 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -5.983 -5.914 9.542 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -6.985 -5.020 10.691 1.00 0.00 H new