USER MOD reduce.3.24.130724 H: found=0, std=0, add=411, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 413 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 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 67 GLN : amide:sc= -0.39 K(o=-0.39,f=-5.3!) USER MOD Set 2.1: A 58 SER OG : rot -144:sc= -2.02! USER MOD Set 2.2: A 59 LYS NZ :NH3+ 177:sc= 0.078 (180deg=0) USER MOD Set 3.1: A 30 SER OG : rot 105:sc= 0.151 USER MOD Set 3.2: A 72 THR OG1 : rot 180:sc= -1.22 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -15! C(o=-15!,f=-18!) USER MOD Single : A 20 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0376) USER MOD Single : A 25 GLN : amide:sc= -0.0706 X(o=-0.071,f=-0.12) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot -129:sc= 1.37 USER MOD Single : A 47 THR OG1 : rot 180:sc= 0.543 USER MOD Single : A 48 LYS NZ :NH3+ 137:sc= -1.48! (180deg=-5.81!) USER MOD Single : A 52 GLN : amide:sc= -0.503 K(o=-0.5,f=-3.4!) USER MOD Single : A 54 CYS SG : rot -10:sc= -5.21! USER MOD Single : A 57 LYS NZ :NH3+ -154:sc= -0.103 (180deg=-1.25!) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 GLN : amide:sc= 0 K(o=0,f=-1.6!) USER MOD ----------------------------------------------------------------- ATOM 239 N TYR A 18 -0.437 -9.544 2.246 1.00 0.00 N ATOM 240 CA TYR A 18 0.118 -8.325 2.904 1.00 0.00 C ATOM 241 C TYR A 18 1.560 -8.121 2.442 1.00 0.00 C ATOM 242 O TYR A 18 2.381 -9.014 2.525 1.00 0.00 O ATOM 243 CB TYR A 18 0.065 -8.595 4.406 1.00 0.00 C ATOM 244 CG TYR A 18 -1.241 -8.092 4.993 1.00 0.00 C ATOM 245 CD1 TYR A 18 -2.227 -7.528 4.169 1.00 0.00 C ATOM 246 CD2 TYR A 18 -1.459 -8.188 6.374 1.00 0.00 C ATOM 247 CE1 TYR A 18 -3.424 -7.065 4.725 1.00 0.00 C ATOM 248 CE2 TYR A 18 -2.657 -7.721 6.929 1.00 0.00 C ATOM 249 CZ TYR A 18 -3.639 -7.159 6.104 1.00 0.00 C ATOM 250 OH TYR A 18 -4.819 -6.700 6.652 1.00 0.00 O ATOM 0 HA TYR A 18 -0.444 -7.425 2.653 1.00 0.00 H new ATOM 0 HB2 TYR A 18 0.166 -9.664 4.593 1.00 0.00 H new ATOM 0 HB3 TYR A 18 0.904 -8.105 4.899 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -2.061 -7.451 3.105 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -0.703 -8.622 7.011 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -4.183 -6.634 4.089 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -2.824 -7.794 7.994 1.00 0.00 H new ATOM 0 HH TYR A 18 -4.806 -6.842 7.622 1.00 0.00 H new ATOM 260 N GLN A 19 1.877 -6.959 1.945 1.00 0.00 N ATOM 261 CA GLN A 19 3.265 -6.712 1.470 1.00 0.00 C ATOM 262 C GLN A 19 4.279 -7.268 2.470 1.00 0.00 C ATOM 263 O GLN A 19 4.279 -6.922 3.635 1.00 0.00 O ATOM 264 CB GLN A 19 3.386 -5.189 1.346 1.00 0.00 C ATOM 265 CG GLN A 19 4.822 -4.745 1.614 1.00 0.00 C ATOM 266 CD GLN A 19 5.641 -4.907 0.337 1.00 0.00 C ATOM 267 OE1 GLN A 19 6.277 -3.975 -0.115 1.00 0.00 O ATOM 268 NE2 GLN A 19 5.657 -6.060 -0.266 1.00 0.00 N ATOM 0 H GLN A 19 1.236 -6.171 1.847 1.00 0.00 H new ATOM 0 HA GLN A 19 3.468 -7.206 0.520 1.00 0.00 H new ATOM 0 HB2 GLN A 19 3.082 -4.874 0.348 1.00 0.00 H new ATOM 0 HB3 GLN A 19 2.711 -4.706 2.053 1.00 0.00 H new ATOM 0 HG2 GLN A 19 4.839 -3.706 1.942 1.00 0.00 H new ATOM 0 HG3 GLN A 19 5.256 -5.340 2.417 1.00 0.00 H new ATOM 0 HE21 GLN A 19 5.123 -6.842 0.114 1.00 0.00 H new ATOM 0 HE22 GLN A 19 6.204 -6.182 -1.119 1.00 0.00 H new ATOM 277 N LYS A 20 5.149 -8.121 2.012 1.00 0.00 N ATOM 278 CA LYS A 20 6.179 -8.703 2.913 1.00 0.00 C ATOM 279 C LYS A 20 7.384 -7.769 2.972 1.00 0.00 C ATOM 280 O LYS A 20 7.913 -7.471 4.024 1.00 0.00 O ATOM 281 CB LYS A 20 6.560 -10.028 2.259 1.00 0.00 C ATOM 282 CG LYS A 20 7.302 -9.773 0.946 1.00 0.00 C ATOM 283 CD LYS A 20 7.539 -11.101 0.226 1.00 0.00 C ATOM 284 CE LYS A 20 8.735 -10.965 -0.717 1.00 0.00 C ATOM 285 NZ LYS A 20 9.657 -12.070 -0.331 1.00 0.00 N ATOM 0 H LYS A 20 5.191 -8.442 1.045 1.00 0.00 H new ATOM 0 HA LYS A 20 5.823 -8.842 3.934 1.00 0.00 H new ATOM 0 HB2 LYS A 20 7.189 -10.608 2.934 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.664 -10.620 2.070 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.721 -9.103 0.312 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.254 -9.280 1.144 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.724 -11.893 0.952 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.650 -11.385 -0.336 1.00 0.00 H new ATOM 0 HE2 LYS A 20 8.428 -11.053 -1.759 1.00 0.00 H new ATOM 0 HE3 LYS A 20 9.216 -9.993 -0.607 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 10.471 -12.085 -0.978 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 9.991 -11.919 0.642 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 9.153 -12.978 -0.387 1.00 0.00 H new ATOM 299 N ARG A 21 7.807 -7.304 1.836 1.00 0.00 N ATOM 300 CA ARG A 21 8.971 -6.376 1.784 1.00 0.00 C ATOM 301 C ARG A 21 8.517 -4.955 2.095 1.00 0.00 C ATOM 302 O ARG A 21 7.349 -4.640 2.017 1.00 0.00 O ATOM 303 CB ARG A 21 9.492 -6.472 0.350 1.00 0.00 C ATOM 304 CG ARG A 21 10.661 -7.458 0.296 1.00 0.00 C ATOM 305 CD ARG A 21 11.346 -7.366 -1.069 1.00 0.00 C ATOM 306 NE ARG A 21 12.726 -7.875 -0.841 1.00 0.00 N ATOM 307 CZ ARG A 21 12.955 -9.161 -0.825 1.00 0.00 C ATOM 308 NH1 ARG A 21 11.958 -10.001 -0.804 1.00 0.00 N ATOM 309 NH2 ARG A 21 14.181 -9.605 -0.831 1.00 0.00 N ATOM 0 H ARG A 21 7.394 -7.527 0.930 1.00 0.00 H new ATOM 0 HA ARG A 21 9.740 -6.633 2.512 1.00 0.00 H new ATOM 0 HB2 ARG A 21 8.695 -6.800 -0.317 1.00 0.00 H new ATOM 0 HB3 ARG A 21 9.814 -5.490 0.002 1.00 0.00 H new ATOM 0 HG2 ARG A 21 11.375 -7.235 1.089 1.00 0.00 H new ATOM 0 HG3 ARG A 21 10.302 -8.473 0.467 1.00 0.00 H new ATOM 0 HD2 ARG A 21 10.823 -7.964 -1.815 1.00 0.00 H new ATOM 0 HD3 ARG A 21 11.359 -6.340 -1.436 1.00 0.00 H new ATOM 0 HE ARG A 21 13.494 -7.219 -0.697 1.00 0.00 H new ATOM 0 HH11 ARG A 21 10.999 -9.654 -0.800 1.00 0.00 H new ATOM 0 HH12 ARG A 21 12.137 -11.005 -0.792 1.00 0.00 H new ATOM 0 HH21 ARG A 21 14.961 -8.948 -0.848 1.00 0.00 H new ATOM 0 HH22 ARG A 21 14.360 -10.609 -0.818 1.00 0.00 H new ATOM 323 N PRO A 22 9.465 -4.144 2.438 1.00 0.00 N ATOM 324 CA PRO A 22 9.172 -2.734 2.764 1.00 0.00 C ATOM 325 C PRO A 22 8.834 -1.949 1.502 1.00 0.00 C ATOM 326 O PRO A 22 9.461 -2.094 0.470 1.00 0.00 O ATOM 327 CB PRO A 22 10.459 -2.235 3.397 1.00 0.00 C ATOM 328 CG PRO A 22 11.531 -3.141 2.871 1.00 0.00 C ATOM 329 CD PRO A 22 10.887 -4.463 2.558 1.00 0.00 C ATOM 0 HA PRO A 22 8.312 -2.618 3.423 1.00 0.00 H new ATOM 0 HB2 PRO A 22 10.654 -1.197 3.128 1.00 0.00 H new ATOM 0 HB3 PRO A 22 10.406 -2.278 4.485 1.00 0.00 H new ATOM 0 HG2 PRO A 22 11.989 -2.716 1.978 1.00 0.00 H new ATOM 0 HG3 PRO A 22 12.325 -3.265 3.608 1.00 0.00 H new ATOM 0 HD2 PRO A 22 11.280 -4.890 1.635 1.00 0.00 H new ATOM 0 HD3 PRO A 22 11.067 -5.192 3.348 1.00 0.00 H new ATOM 337 N LEU A 23 7.836 -1.124 1.583 1.00 0.00 N ATOM 338 CA LEU A 23 7.424 -0.323 0.402 1.00 0.00 C ATOM 339 C LEU A 23 7.458 1.172 0.725 1.00 0.00 C ATOM 340 O LEU A 23 6.932 1.606 1.731 1.00 0.00 O ATOM 341 CB LEU A 23 6.004 -0.782 0.107 1.00 0.00 C ATOM 342 CG LEU A 23 6.008 -1.587 -1.184 1.00 0.00 C ATOM 343 CD1 LEU A 23 4.693 -2.357 -1.316 1.00 0.00 C ATOM 344 CD2 LEU A 23 6.167 -0.633 -2.371 1.00 0.00 C ATOM 0 H LEU A 23 7.281 -0.967 2.425 1.00 0.00 H new ATOM 0 HA LEU A 23 8.089 -0.466 -0.450 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.625 -1.389 0.929 1.00 0.00 H new ATOM 0 HB3 LEU A 23 5.341 0.078 0.014 1.00 0.00 H new ATOM 0 HG LEU A 23 6.836 -2.295 -1.170 1.00 0.00 H new ATOM 0 HD11 LEU A 23 4.700 -2.932 -2.242 1.00 0.00 H new ATOM 0 HD12 LEU A 23 4.581 -3.034 -0.469 1.00 0.00 H new ATOM 0 HD13 LEU A 23 3.860 -1.654 -1.331 1.00 0.00 H new ATOM 0 HD21 LEU A 23 6.171 -1.204 -3.299 1.00 0.00 H new ATOM 0 HD22 LEU A 23 5.337 0.074 -2.383 1.00 0.00 H new ATOM 0 HD23 LEU A 23 7.106 -0.088 -2.277 1.00 0.00 H new ATOM 356 N PRO A 24 8.084 1.910 -0.151 1.00 0.00 N ATOM 357 CA PRO A 24 8.199 3.376 0.027 1.00 0.00 C ATOM 358 C PRO A 24 6.860 4.059 -0.263 1.00 0.00 C ATOM 359 O PRO A 24 5.855 3.414 -0.483 1.00 0.00 O ATOM 360 CB PRO A 24 9.248 3.781 -1.004 1.00 0.00 C ATOM 361 CG PRO A 24 9.192 2.718 -2.055 1.00 0.00 C ATOM 362 CD PRO A 24 8.737 1.449 -1.381 1.00 0.00 C ATOM 0 HA PRO A 24 8.472 3.663 1.043 1.00 0.00 H new ATOM 0 HB2 PRO A 24 9.029 4.763 -1.424 1.00 0.00 H new ATOM 0 HB3 PRO A 24 10.240 3.840 -0.555 1.00 0.00 H new ATOM 0 HG2 PRO A 24 8.502 3.000 -2.851 1.00 0.00 H new ATOM 0 HG3 PRO A 24 10.170 2.580 -2.515 1.00 0.00 H new ATOM 0 HD2 PRO A 24 8.048 0.888 -2.012 1.00 0.00 H new ATOM 0 HD3 PRO A 24 9.578 0.790 -1.163 1.00 0.00 H new ATOM 370 N GLN A 25 6.844 5.362 -0.261 1.00 0.00 N ATOM 371 CA GLN A 25 5.581 6.100 -0.528 1.00 0.00 C ATOM 372 C GLN A 25 5.783 7.119 -1.652 1.00 0.00 C ATOM 373 O GLN A 25 4.945 7.280 -2.515 1.00 0.00 O ATOM 374 CB GLN A 25 5.268 6.808 0.786 1.00 0.00 C ATOM 375 CG GLN A 25 3.943 7.565 0.659 1.00 0.00 C ATOM 376 CD GLN A 25 4.224 9.061 0.500 1.00 0.00 C ATOM 377 OE1 GLN A 25 4.756 9.689 1.393 1.00 0.00 O ATOM 378 NE2 GLN A 25 3.888 9.661 -0.609 1.00 0.00 N ATOM 0 H GLN A 25 7.658 5.951 -0.084 1.00 0.00 H new ATOM 0 HA GLN A 25 4.774 5.441 -0.847 1.00 0.00 H new ATOM 0 HB2 GLN A 25 5.207 6.082 1.597 1.00 0.00 H new ATOM 0 HB3 GLN A 25 6.071 7.500 1.038 1.00 0.00 H new ATOM 0 HG2 GLN A 25 3.382 7.196 -0.200 1.00 0.00 H new ATOM 0 HG3 GLN A 25 3.327 7.391 1.541 1.00 0.00 H new ATOM 0 HE21 GLN A 25 3.441 9.134 -1.359 1.00 0.00 H new ATOM 0 HE22 GLN A 25 4.072 10.657 -0.726 1.00 0.00 H new ATOM 387 N VAL A 26 6.888 7.809 -1.644 1.00 0.00 N ATOM 388 CA VAL A 26 7.144 8.817 -2.704 1.00 0.00 C ATOM 389 C VAL A 26 7.226 8.140 -4.074 1.00 0.00 C ATOM 390 O VAL A 26 7.259 8.792 -5.098 1.00 0.00 O ATOM 391 CB VAL A 26 8.483 9.453 -2.340 1.00 0.00 C ATOM 392 CG1 VAL A 26 8.539 10.852 -2.932 1.00 0.00 C ATOM 393 CG2 VAL A 26 8.628 9.552 -0.818 1.00 0.00 C ATOM 0 H VAL A 26 7.626 7.717 -0.946 1.00 0.00 H new ATOM 0 HA VAL A 26 6.347 9.558 -2.764 1.00 0.00 H new ATOM 0 HB VAL A 26 9.291 8.837 -2.736 1.00 0.00 H new ATOM 0 HG11 VAL A 26 9.492 11.317 -2.678 1.00 0.00 H new ATOM 0 HG12 VAL A 26 8.442 10.793 -4.016 1.00 0.00 H new ATOM 0 HG13 VAL A 26 7.724 11.451 -2.527 1.00 0.00 H new ATOM 0 HG21 VAL A 26 9.587 10.007 -0.573 1.00 0.00 H new ATOM 0 HG22 VAL A 26 7.822 10.165 -0.415 1.00 0.00 H new ATOM 0 HG23 VAL A 26 8.578 8.554 -0.382 1.00 0.00 H new ATOM 403 N LEU A 27 7.262 6.835 -4.101 1.00 0.00 N ATOM 404 CA LEU A 27 7.343 6.122 -5.407 1.00 0.00 C ATOM 405 C LEU A 27 5.952 5.668 -5.854 1.00 0.00 C ATOM 406 O LEU A 27 5.687 5.515 -7.030 1.00 0.00 O ATOM 407 CB LEU A 27 8.244 4.915 -5.144 1.00 0.00 C ATOM 408 CG LEU A 27 9.466 4.980 -6.063 1.00 0.00 C ATOM 409 CD1 LEU A 27 9.013 4.907 -7.521 1.00 0.00 C ATOM 410 CD2 LEU A 27 10.208 6.298 -5.827 1.00 0.00 C ATOM 0 H LEU A 27 7.239 6.234 -3.277 1.00 0.00 H new ATOM 0 HA LEU A 27 7.735 6.759 -6.200 1.00 0.00 H new ATOM 0 HB2 LEU A 27 8.560 4.904 -4.101 1.00 0.00 H new ATOM 0 HB3 LEU A 27 7.693 3.991 -5.319 1.00 0.00 H new ATOM 0 HG LEU A 27 10.129 4.142 -5.847 1.00 0.00 H new ATOM 0 HD11 LEU A 27 9.884 4.953 -8.175 1.00 0.00 H new ATOM 0 HD12 LEU A 27 8.481 3.971 -7.690 1.00 0.00 H new ATOM 0 HD13 LEU A 27 8.351 5.745 -7.739 1.00 0.00 H new ATOM 0 HD21 LEU A 27 11.079 6.347 -6.480 1.00 0.00 H new ATOM 0 HD22 LEU A 27 9.543 7.134 -6.045 1.00 0.00 H new ATOM 0 HD23 LEU A 27 10.531 6.353 -4.787 1.00 0.00 H new ATOM 422 N LEU A 28 5.059 5.450 -4.927 1.00 0.00 N ATOM 423 CA LEU A 28 3.690 5.004 -5.304 1.00 0.00 C ATOM 424 C LEU A 28 2.769 6.213 -5.488 1.00 0.00 C ATOM 425 O LEU A 28 3.127 7.329 -5.172 1.00 0.00 O ATOM 426 CB LEU A 28 3.221 4.149 -4.130 1.00 0.00 C ATOM 427 CG LEU A 28 4.238 3.037 -3.869 1.00 0.00 C ATOM 428 CD1 LEU A 28 4.218 2.664 -2.386 1.00 0.00 C ATOM 429 CD2 LEU A 28 3.877 1.810 -4.709 1.00 0.00 C ATOM 0 H LEU A 28 5.219 5.562 -3.926 1.00 0.00 H new ATOM 0 HA LEU A 28 3.679 4.453 -6.244 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.106 4.767 -3.240 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.244 3.718 -4.348 1.00 0.00 H new ATOM 0 HG LEU A 28 5.235 3.384 -4.142 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.943 1.871 -2.200 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.475 3.538 -1.787 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.222 2.316 -2.112 1.00 0.00 H new ATOM 0 HD21 LEU A 28 4.601 1.017 -4.524 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.880 1.463 -4.436 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.892 2.076 -5.766 1.00 0.00 H new ATOM 441 N SER A 29 1.587 6.002 -6.003 1.00 0.00 N ATOM 442 CA SER A 29 0.659 7.151 -6.209 1.00 0.00 C ATOM 443 C SER A 29 -0.357 7.250 -5.068 1.00 0.00 C ATOM 444 O SER A 29 -0.289 8.137 -4.241 1.00 0.00 O ATOM 445 CB SER A 29 -0.050 6.861 -7.530 1.00 0.00 C ATOM 446 OG SER A 29 -0.857 7.976 -7.883 1.00 0.00 O ATOM 0 H SER A 29 1.226 5.091 -6.288 1.00 0.00 H new ATOM 0 HA SER A 29 1.195 8.100 -6.228 1.00 0.00 H new ATOM 0 HB2 SER A 29 0.682 6.664 -8.313 1.00 0.00 H new ATOM 0 HB3 SER A 29 -0.666 5.966 -7.437 1.00 0.00 H new ATOM 0 HG SER A 29 -1.313 7.795 -8.731 1.00 0.00 H new ATOM 452 N SER A 30 -1.307 6.359 -5.026 1.00 0.00 N ATOM 453 CA SER A 30 -2.334 6.422 -3.943 1.00 0.00 C ATOM 454 C SER A 30 -2.660 5.022 -3.417 1.00 0.00 C ATOM 455 O SER A 30 -1.898 4.091 -3.579 1.00 0.00 O ATOM 456 CB SER A 30 -3.564 7.038 -4.609 1.00 0.00 C ATOM 457 OG SER A 30 -3.979 6.210 -5.687 1.00 0.00 O ATOM 0 H SER A 30 -1.419 5.593 -5.690 1.00 0.00 H new ATOM 0 HA SER A 30 -1.988 7.002 -3.087 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.371 7.142 -3.884 1.00 0.00 H new ATOM 0 HB3 SER A 30 -3.332 8.039 -4.973 1.00 0.00 H new ATOM 0 HG SER A 30 -4.780 5.710 -5.426 1.00 0.00 H new ATOM 463 N TRP A 31 -3.792 4.874 -2.783 1.00 0.00 N ATOM 464 CA TRP A 31 -4.184 3.542 -2.236 1.00 0.00 C ATOM 465 C TRP A 31 -5.695 3.488 -2.032 1.00 0.00 C ATOM 466 O TRP A 31 -6.358 4.503 -1.964 1.00 0.00 O ATOM 467 CB TRP A 31 -3.489 3.442 -0.881 1.00 0.00 C ATOM 468 CG TRP A 31 -4.055 4.480 0.026 1.00 0.00 C ATOM 469 CD1 TRP A 31 -3.829 5.802 -0.093 1.00 0.00 C ATOM 470 CD2 TRP A 31 -4.939 4.315 1.174 1.00 0.00 C ATOM 471 NE1 TRP A 31 -4.503 6.467 0.915 1.00 0.00 N ATOM 472 CE2 TRP A 31 -5.206 5.593 1.721 1.00 0.00 C ATOM 473 CE3 TRP A 31 -5.526 3.195 1.789 1.00 0.00 C ATOM 474 CZ2 TRP A 31 -6.025 5.754 2.838 1.00 0.00 C ATOM 475 CZ3 TRP A 31 -6.353 3.353 2.913 1.00 0.00 C ATOM 476 CH2 TRP A 31 -6.602 4.630 3.437 1.00 0.00 C ATOM 0 H TRP A 31 -4.466 5.622 -2.619 1.00 0.00 H new ATOM 0 HA TRP A 31 -3.905 2.730 -2.908 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -3.633 2.449 -0.455 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -2.415 3.586 -0.996 1.00 0.00 H new ATOM 0 HD1 TRP A 31 -3.220 6.268 -0.853 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -4.483 7.478 1.047 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -5.340 2.207 1.394 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -6.212 6.740 3.238 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -6.800 2.486 3.377 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -7.238 4.745 4.302 1.00 0.00 H new ATOM 487 N TYR A 32 -6.240 2.316 -1.908 1.00 0.00 N ATOM 488 CA TYR A 32 -7.708 2.205 -1.678 1.00 0.00 C ATOM 489 C TYR A 32 -8.000 0.976 -0.812 1.00 0.00 C ATOM 490 O TYR A 32 -7.391 -0.062 -0.973 1.00 0.00 O ATOM 491 CB TYR A 32 -8.337 2.110 -3.075 1.00 0.00 C ATOM 492 CG TYR A 32 -8.385 0.680 -3.551 1.00 0.00 C ATOM 493 CD1 TYR A 32 -9.265 -0.226 -2.955 1.00 0.00 C ATOM 494 CD2 TYR A 32 -7.557 0.267 -4.598 1.00 0.00 C ATOM 495 CE1 TYR A 32 -9.318 -1.551 -3.403 1.00 0.00 C ATOM 496 CE2 TYR A 32 -7.607 -1.057 -5.050 1.00 0.00 C ATOM 497 CZ TYR A 32 -8.488 -1.966 -4.452 1.00 0.00 C ATOM 498 OH TYR A 32 -8.539 -3.272 -4.897 1.00 0.00 O ATOM 0 H TYR A 32 -5.737 1.430 -1.955 1.00 0.00 H new ATOM 0 HA TYR A 32 -8.123 3.057 -1.140 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -9.345 2.523 -3.052 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -7.762 2.712 -3.778 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -9.906 0.096 -2.147 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -6.878 0.969 -5.059 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -9.997 -2.252 -2.941 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -6.967 -1.377 -5.859 1.00 0.00 H new ATOM 0 HH TYR A 32 -7.900 -3.393 -5.630 1.00 0.00 H new ATOM 508 N PRO A 33 -8.907 1.158 0.107 1.00 0.00 N ATOM 509 CA PRO A 33 -9.279 0.076 1.058 1.00 0.00 C ATOM 510 C PRO A 33 -9.930 -1.108 0.336 1.00 0.00 C ATOM 511 O PRO A 33 -10.424 -0.984 -0.764 1.00 0.00 O ATOM 512 CB PRO A 33 -10.256 0.761 2.009 1.00 0.00 C ATOM 513 CG PRO A 33 -10.802 1.900 1.220 1.00 0.00 C ATOM 514 CD PRO A 33 -9.682 2.377 0.343 1.00 0.00 C ATOM 0 HA PRO A 33 -8.418 -0.350 1.573 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -11.047 0.081 2.324 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -9.754 1.108 2.913 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -11.657 1.585 0.622 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -11.149 2.698 1.877 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -10.053 2.806 -0.588 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -9.085 3.146 0.833 1.00 0.00 H new ATOM 522 N THR A 34 -9.925 -2.261 0.948 1.00 0.00 N ATOM 523 CA THR A 34 -10.531 -3.455 0.292 1.00 0.00 C ATOM 524 C THR A 34 -11.829 -3.851 1.001 1.00 0.00 C ATOM 525 O THR A 34 -12.289 -3.176 1.900 1.00 0.00 O ATOM 526 CB THR A 34 -9.485 -4.566 0.432 1.00 0.00 C ATOM 527 OG1 THR A 34 -9.657 -5.221 1.681 1.00 0.00 O ATOM 528 CG2 THR A 34 -8.074 -3.972 0.357 1.00 0.00 C ATOM 0 H THR A 34 -9.528 -2.428 1.873 1.00 0.00 H new ATOM 0 HA THR A 34 -10.784 -3.263 -0.751 1.00 0.00 H new ATOM 0 HB THR A 34 -9.613 -5.282 -0.380 1.00 0.00 H new ATOM 0 HG1 THR A 34 -8.797 -5.265 2.149 1.00 0.00 H new ATOM 0 HG21 THR A 34 -7.338 -4.769 0.458 1.00 0.00 H new ATOM 0 HG22 THR A 34 -7.940 -3.473 -0.603 1.00 0.00 H new ATOM 0 HG23 THR A 34 -7.940 -3.250 1.163 1.00 0.00 H new ATOM 640 N GLY A 42 -7.891 -5.329 3.810 1.00 0.00 N ATOM 641 CA GLY A 42 -6.766 -4.477 4.291 1.00 0.00 C ATOM 642 C GLY A 42 -6.640 -3.238 3.407 1.00 0.00 C ATOM 643 O GLY A 42 -7.623 -2.677 2.964 1.00 0.00 O ATOM 0 HA2 GLY A 42 -6.939 -4.181 5.326 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -5.835 -5.044 4.273 1.00 0.00 H new ATOM 647 N VAL A 43 -5.438 -2.807 3.144 1.00 0.00 N ATOM 648 CA VAL A 43 -5.251 -1.606 2.285 1.00 0.00 C ATOM 649 C VAL A 43 -4.308 -1.933 1.131 1.00 0.00 C ATOM 650 O VAL A 43 -3.229 -2.454 1.326 1.00 0.00 O ATOM 651 CB VAL A 43 -4.631 -0.543 3.197 1.00 0.00 C ATOM 652 CG1 VAL A 43 -3.721 0.376 2.378 1.00 0.00 C ATOM 653 CG2 VAL A 43 -5.741 0.299 3.824 1.00 0.00 C ATOM 0 H VAL A 43 -4.578 -3.235 3.487 1.00 0.00 H new ATOM 0 HA VAL A 43 -6.190 -1.264 1.850 1.00 0.00 H new ATOM 0 HB VAL A 43 -4.050 -1.038 3.976 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -3.283 1.130 3.031 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -2.927 -0.213 1.920 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -4.305 0.866 1.599 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -5.301 1.056 4.473 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -6.317 0.786 3.037 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -6.398 -0.344 4.410 1.00 0.00 H new ATOM 663 N ILE A 44 -4.701 -1.617 -0.067 1.00 0.00 N ATOM 664 CA ILE A 44 -3.817 -1.894 -1.226 1.00 0.00 C ATOM 665 C ILE A 44 -3.286 -0.570 -1.769 1.00 0.00 C ATOM 666 O ILE A 44 -3.986 0.423 -1.798 1.00 0.00 O ATOM 667 CB ILE A 44 -4.702 -2.591 -2.257 1.00 0.00 C ATOM 668 CG1 ILE A 44 -5.663 -1.574 -2.870 1.00 0.00 C ATOM 669 CG2 ILE A 44 -5.505 -3.703 -1.580 1.00 0.00 C ATOM 670 CD1 ILE A 44 -4.998 -0.915 -4.076 1.00 0.00 C ATOM 0 H ILE A 44 -5.594 -1.180 -0.293 1.00 0.00 H new ATOM 0 HA ILE A 44 -2.959 -2.514 -0.967 1.00 0.00 H new ATOM 0 HB ILE A 44 -4.076 -3.022 -3.038 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -6.587 -2.066 -3.174 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -5.932 -0.819 -2.131 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -6.135 -4.198 -2.319 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -4.822 -4.430 -1.141 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -6.131 -3.275 -0.797 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -5.681 -0.188 -4.516 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -4.086 -0.409 -3.758 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -4.751 -1.676 -4.816 1.00 0.00 H new ATOM 682 N PHE A 45 -2.052 -0.533 -2.178 1.00 0.00 N ATOM 683 CA PHE A 45 -1.488 0.741 -2.689 1.00 0.00 C ATOM 684 C PHE A 45 -1.271 0.669 -4.201 1.00 0.00 C ATOM 685 O PHE A 45 -0.855 -0.341 -4.733 1.00 0.00 O ATOM 686 CB PHE A 45 -0.143 0.876 -1.978 1.00 0.00 C ATOM 687 CG PHE A 45 -0.363 1.136 -0.507 1.00 0.00 C ATOM 688 CD1 PHE A 45 -0.628 2.435 -0.057 1.00 0.00 C ATOM 689 CD2 PHE A 45 -0.296 0.078 0.407 1.00 0.00 C ATOM 690 CE1 PHE A 45 -0.827 2.673 1.308 1.00 0.00 C ATOM 691 CE2 PHE A 45 -0.495 0.317 1.770 1.00 0.00 C ATOM 692 CZ PHE A 45 -0.761 1.613 2.221 1.00 0.00 C ATOM 0 H PHE A 45 -1.412 -1.327 -2.180 1.00 0.00 H new ATOM 0 HA PHE A 45 -2.152 1.585 -2.504 1.00 0.00 H new ATOM 0 HB2 PHE A 45 0.442 -0.034 -2.112 1.00 0.00 H new ATOM 0 HB3 PHE A 45 0.431 1.691 -2.418 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -0.679 3.252 -0.762 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -0.090 -0.924 0.059 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -1.031 3.674 1.657 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -0.443 -0.500 2.475 1.00 0.00 H new ATOM 0 HZ PHE A 45 -0.916 1.797 3.274 1.00 0.00 H new ATOM 702 N LEU A 46 -1.528 1.743 -4.891 1.00 0.00 N ATOM 703 CA LEU A 46 -1.316 1.751 -6.361 1.00 0.00 C ATOM 704 C LEU A 46 -0.118 2.640 -6.689 1.00 0.00 C ATOM 705 O LEU A 46 -0.076 3.801 -6.329 1.00 0.00 O ATOM 706 CB LEU A 46 -2.595 2.335 -6.957 1.00 0.00 C ATOM 707 CG LEU A 46 -3.418 1.224 -7.613 1.00 0.00 C ATOM 708 CD1 LEU A 46 -2.509 0.347 -8.475 1.00 0.00 C ATOM 709 CD2 LEU A 46 -4.073 0.367 -6.528 1.00 0.00 C ATOM 0 H LEU A 46 -1.877 2.617 -4.498 1.00 0.00 H new ATOM 0 HA LEU A 46 -1.113 0.757 -6.760 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -3.181 2.822 -6.177 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -2.347 3.099 -7.693 1.00 0.00 H new ATOM 0 HG LEU A 46 -4.189 1.670 -8.241 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -3.099 -0.443 -8.940 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -2.044 0.956 -9.250 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -1.735 -0.099 -7.850 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -4.659 -0.425 -6.994 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -3.301 -0.076 -5.899 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -4.726 0.990 -5.917 1.00 0.00 H new ATOM 721 N THR A 47 0.859 2.101 -7.357 1.00 0.00 N ATOM 722 CA THR A 47 2.064 2.910 -7.695 1.00 0.00 C ATOM 723 C THR A 47 1.672 4.121 -8.538 1.00 0.00 C ATOM 724 O THR A 47 0.563 4.606 -8.468 1.00 0.00 O ATOM 725 CB THR A 47 2.965 1.972 -8.505 1.00 0.00 C ATOM 726 OG1 THR A 47 2.443 1.833 -9.821 1.00 0.00 O ATOM 727 CG2 THR A 47 3.022 0.601 -7.829 1.00 0.00 C ATOM 0 H THR A 47 0.878 1.135 -7.685 1.00 0.00 H new ATOM 0 HA THR A 47 2.563 3.288 -6.803 1.00 0.00 H new ATOM 0 HB THR A 47 3.970 2.390 -8.555 1.00 0.00 H new ATOM 0 HG1 THR A 47 3.020 1.235 -10.340 1.00 0.00 H new ATOM 0 HG21 THR A 47 3.664 -0.064 -8.408 1.00 0.00 H new ATOM 0 HG22 THR A 47 3.425 0.708 -6.822 1.00 0.00 H new ATOM 0 HG23 THR A 47 2.018 0.180 -7.775 1.00 0.00 H new ATOM 735 N LYS A 48 2.580 4.599 -9.341 1.00 0.00 N ATOM 736 CA LYS A 48 2.275 5.764 -10.216 1.00 0.00 C ATOM 737 C LYS A 48 2.310 5.303 -11.672 1.00 0.00 C ATOM 738 O LYS A 48 2.146 6.077 -12.593 1.00 0.00 O ATOM 739 CB LYS A 48 3.391 6.775 -9.943 1.00 0.00 C ATOM 740 CG LYS A 48 2.982 7.687 -8.784 1.00 0.00 C ATOM 741 CD LYS A 48 3.924 8.893 -8.728 1.00 0.00 C ATOM 742 CE LYS A 48 5.176 8.528 -7.928 1.00 0.00 C ATOM 743 NZ LYS A 48 5.919 7.567 -8.791 1.00 0.00 N ATOM 0 H LYS A 48 3.527 4.230 -9.429 1.00 0.00 H new ATOM 0 HA LYS A 48 1.294 6.198 -10.024 1.00 0.00 H new ATOM 0 HB2 LYS A 48 4.317 6.254 -9.700 1.00 0.00 H new ATOM 0 HB3 LYS A 48 3.585 7.369 -10.836 1.00 0.00 H new ATOM 0 HG2 LYS A 48 1.953 8.021 -8.916 1.00 0.00 H new ATOM 0 HG3 LYS A 48 3.021 7.138 -7.843 1.00 0.00 H new ATOM 0 HD2 LYS A 48 4.201 9.198 -9.737 1.00 0.00 H new ATOM 0 HD3 LYS A 48 3.419 9.741 -8.266 1.00 0.00 H new ATOM 0 HE2 LYS A 48 5.778 9.411 -7.712 1.00 0.00 H new ATOM 0 HE3 LYS A 48 4.915 8.078 -6.970 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 6.933 7.799 -8.776 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 5.779 6.600 -8.434 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 5.564 7.631 -9.767 1.00 0.00 H new ATOM 757 N ARG A 49 2.529 4.032 -11.874 1.00 0.00 N ATOM 758 CA ARG A 49 2.586 3.480 -13.254 1.00 0.00 C ATOM 759 C ARG A 49 1.355 2.615 -13.528 1.00 0.00 C ATOM 760 O ARG A 49 0.438 3.020 -14.216 1.00 0.00 O ATOM 761 CB ARG A 49 3.856 2.628 -13.271 1.00 0.00 C ATOM 762 CG ARG A 49 5.043 3.487 -13.713 1.00 0.00 C ATOM 763 CD ARG A 49 6.154 3.402 -12.664 1.00 0.00 C ATOM 764 NE ARG A 49 5.857 4.501 -11.702 1.00 0.00 N ATOM 765 CZ ARG A 49 6.711 5.473 -11.539 1.00 0.00 C ATOM 766 NH1 ARG A 49 6.649 6.530 -12.303 1.00 0.00 N ATOM 767 NH2 ARG A 49 7.627 5.391 -10.613 1.00 0.00 N ATOM 0 H ARG A 49 2.672 3.347 -11.132 1.00 0.00 H new ATOM 0 HA ARG A 49 2.599 4.258 -14.017 1.00 0.00 H new ATOM 0 HB2 ARG A 49 4.042 2.214 -12.280 1.00 0.00 H new ATOM 0 HB3 ARG A 49 3.731 1.785 -13.950 1.00 0.00 H new ATOM 0 HG2 ARG A 49 5.414 3.144 -14.679 1.00 0.00 H new ATOM 0 HG3 ARG A 49 4.728 4.523 -13.841 1.00 0.00 H new ATOM 0 HD2 ARG A 49 6.155 2.432 -12.167 1.00 0.00 H new ATOM 0 HD3 ARG A 49 7.137 3.529 -13.118 1.00 0.00 H new ATOM 0 HE ARG A 49 4.986 4.493 -11.171 1.00 0.00 H new ATOM 0 HH11 ARG A 49 5.933 6.595 -13.027 1.00 0.00 H new ATOM 0 HH12 ARG A 49 7.317 7.291 -12.176 1.00 0.00 H new ATOM 0 HH21 ARG A 49 7.676 4.566 -10.015 1.00 0.00 H new ATOM 0 HH22 ARG A 49 8.294 6.152 -10.487 1.00 0.00 H new ATOM 781 N GLY A 50 1.328 1.426 -12.992 1.00 0.00 N ATOM 782 CA GLY A 50 0.156 0.534 -13.219 1.00 0.00 C ATOM 783 C GLY A 50 0.287 -0.723 -12.357 1.00 0.00 C ATOM 784 O GLY A 50 -0.201 -1.779 -12.708 1.00 0.00 O ATOM 0 H GLY A 50 2.066 1.034 -12.407 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -0.766 1.060 -12.973 1.00 0.00 H new ATOM 0 HA3 GLY A 50 0.095 0.259 -14.272 1.00 0.00 H new ATOM 788 N ARG A 51 0.938 -0.623 -11.230 1.00 0.00 N ATOM 789 CA ARG A 51 1.091 -1.819 -10.350 1.00 0.00 C ATOM 790 C ARG A 51 0.351 -1.598 -9.027 1.00 0.00 C ATOM 791 O ARG A 51 0.287 -0.498 -8.516 1.00 0.00 O ATOM 792 CB ARG A 51 2.595 -1.954 -10.112 1.00 0.00 C ATOM 793 CG ARG A 51 2.952 -3.432 -9.944 1.00 0.00 C ATOM 794 CD ARG A 51 4.387 -3.556 -9.427 1.00 0.00 C ATOM 795 NE ARG A 51 5.246 -3.240 -10.601 1.00 0.00 N ATOM 796 CZ ARG A 51 5.500 -4.161 -11.491 1.00 0.00 C ATOM 797 NH1 ARG A 51 4.650 -4.389 -12.455 1.00 0.00 N ATOM 798 NH2 ARG A 51 6.603 -4.854 -11.416 1.00 0.00 N ATOM 0 H ARG A 51 1.370 0.232 -10.880 1.00 0.00 H new ATOM 0 HA ARG A 51 0.673 -2.719 -10.801 1.00 0.00 H new ATOM 0 HB2 ARG A 51 3.147 -1.528 -10.950 1.00 0.00 H new ATOM 0 HB3 ARG A 51 2.885 -1.395 -9.222 1.00 0.00 H new ATOM 0 HG2 ARG A 51 2.261 -3.907 -9.247 1.00 0.00 H new ATOM 0 HG3 ARG A 51 2.851 -3.952 -10.897 1.00 0.00 H new ATOM 0 HD2 ARG A 51 4.572 -2.865 -8.605 1.00 0.00 H new ATOM 0 HD3 ARG A 51 4.586 -4.559 -9.051 1.00 0.00 H new ATOM 0 HE ARG A 51 5.636 -2.304 -10.710 1.00 0.00 H new ATOM 0 HH11 ARG A 51 3.787 -3.848 -12.513 1.00 0.00 H new ATOM 0 HH12 ARG A 51 4.848 -5.108 -13.150 1.00 0.00 H new ATOM 0 HH21 ARG A 51 7.267 -4.676 -10.662 1.00 0.00 H new ATOM 0 HH22 ARG A 51 6.802 -5.574 -12.111 1.00 0.00 H new ATOM 812 N GLN A 52 -0.219 -2.634 -8.475 1.00 0.00 N ATOM 813 CA GLN A 52 -0.962 -2.483 -7.198 1.00 0.00 C ATOM 814 C GLN A 52 -0.215 -3.178 -6.055 1.00 0.00 C ATOM 815 O GLN A 52 0.612 -4.041 -6.271 1.00 0.00 O ATOM 816 CB GLN A 52 -2.301 -3.171 -7.449 1.00 0.00 C ATOM 817 CG GLN A 52 -2.776 -2.874 -8.873 1.00 0.00 C ATOM 818 CD GLN A 52 -2.611 -4.125 -9.737 1.00 0.00 C ATOM 819 OE1 GLN A 52 -2.529 -5.224 -9.225 1.00 0.00 O ATOM 820 NE2 GLN A 52 -2.558 -4.006 -11.034 1.00 0.00 N ATOM 0 H GLN A 52 -0.201 -3.580 -8.857 1.00 0.00 H new ATOM 0 HA GLN A 52 -1.077 -1.438 -6.909 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -2.200 -4.247 -7.306 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -3.041 -2.822 -6.729 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -3.820 -2.562 -8.862 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -2.201 -2.049 -9.295 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -2.627 -3.084 -11.465 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -2.448 -4.835 -11.618 1.00 0.00 H new ATOM 829 N VAL A 53 -0.512 -2.807 -4.841 1.00 0.00 N ATOM 830 CA VAL A 53 0.160 -3.434 -3.674 1.00 0.00 C ATOM 831 C VAL A 53 -0.862 -3.686 -2.560 1.00 0.00 C ATOM 832 O VAL A 53 -1.887 -3.040 -2.495 1.00 0.00 O ATOM 833 CB VAL A 53 1.203 -2.405 -3.233 1.00 0.00 C ATOM 834 CG1 VAL A 53 1.411 -2.503 -1.724 1.00 0.00 C ATOM 835 CG2 VAL A 53 2.528 -2.688 -3.944 1.00 0.00 C ATOM 0 H VAL A 53 -1.198 -2.089 -4.608 1.00 0.00 H new ATOM 0 HA VAL A 53 0.613 -4.397 -3.911 1.00 0.00 H new ATOM 0 HB VAL A 53 0.855 -1.404 -3.489 1.00 0.00 H new ATOM 0 HG11 VAL A 53 2.154 -1.770 -1.411 1.00 0.00 H new ATOM 0 HG12 VAL A 53 0.469 -2.306 -1.213 1.00 0.00 H new ATOM 0 HG13 VAL A 53 1.759 -3.504 -1.469 1.00 0.00 H new ATOM 0 HG21 VAL A 53 3.272 -1.956 -3.631 1.00 0.00 H new ATOM 0 HG22 VAL A 53 2.873 -3.689 -3.686 1.00 0.00 H new ATOM 0 HG23 VAL A 53 2.384 -2.621 -5.022 1.00 0.00 H new ATOM 845 N CYS A 54 -0.596 -4.620 -1.686 1.00 0.00 N ATOM 846 CA CYS A 54 -1.554 -4.904 -0.584 1.00 0.00 C ATOM 847 C CYS A 54 -0.806 -5.008 0.747 1.00 0.00 C ATOM 848 O CYS A 54 0.010 -5.887 0.936 1.00 0.00 O ATOM 849 CB CYS A 54 -2.175 -6.249 -0.944 1.00 0.00 C ATOM 850 SG CYS A 54 -3.918 -6.257 -0.462 1.00 0.00 S ATOM 0 H CYS A 54 0.245 -5.198 -1.690 1.00 0.00 H new ATOM 0 HA CYS A 54 -2.303 -4.120 -0.473 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -2.082 -6.429 -2.015 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -1.643 -7.054 -0.438 1.00 0.00 H new ATOM 0 HG CYS A 54 -4.172 -5.209 0.263 1.00 0.00 H new ATOM 855 N ALA A 55 -1.072 -4.127 1.671 1.00 0.00 N ATOM 856 CA ALA A 55 -0.363 -4.198 2.978 1.00 0.00 C ATOM 857 C ALA A 55 -1.332 -3.909 4.127 1.00 0.00 C ATOM 858 O ALA A 55 -2.380 -3.323 3.938 1.00 0.00 O ATOM 859 CB ALA A 55 0.719 -3.123 2.897 1.00 0.00 C ATOM 0 H ALA A 55 -1.745 -3.366 1.579 1.00 0.00 H new ATOM 0 HA ALA A 55 0.058 -5.185 3.167 1.00 0.00 H new ATOM 0 HB1 ALA A 55 1.289 -3.110 3.826 1.00 0.00 H new ATOM 0 HB2 ALA A 55 1.387 -3.341 2.064 1.00 0.00 H new ATOM 0 HB3 ALA A 55 0.254 -2.149 2.743 1.00 0.00 H new ATOM 865 N ASP A 56 -0.988 -4.317 5.318 1.00 0.00 N ATOM 866 CA ASP A 56 -1.886 -4.070 6.481 1.00 0.00 C ATOM 867 C ASP A 56 -1.794 -2.607 6.920 1.00 0.00 C ATOM 868 O ASP A 56 -0.720 -2.051 7.042 1.00 0.00 O ATOM 869 CB ASP A 56 -1.367 -4.992 7.585 1.00 0.00 C ATOM 870 CG ASP A 56 -2.419 -5.110 8.688 1.00 0.00 C ATOM 871 OD1 ASP A 56 -3.362 -4.335 8.667 1.00 0.00 O ATOM 872 OD2 ASP A 56 -2.265 -5.973 9.537 1.00 0.00 O ATOM 0 H ASP A 56 -0.123 -4.811 5.536 1.00 0.00 H new ATOM 0 HA ASP A 56 -2.932 -4.265 6.243 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -1.142 -5.977 7.175 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -0.437 -4.598 7.995 1.00 0.00 H new ATOM 877 N LYS A 57 -2.912 -1.981 7.161 1.00 0.00 N ATOM 878 CA LYS A 57 -2.887 -0.555 7.593 1.00 0.00 C ATOM 879 C LYS A 57 -2.218 -0.435 8.966 1.00 0.00 C ATOM 880 O LYS A 57 -1.875 0.643 9.407 1.00 0.00 O ATOM 881 CB LYS A 57 -4.356 -0.140 7.675 1.00 0.00 C ATOM 882 CG LYS A 57 -4.574 1.136 6.859 1.00 0.00 C ATOM 883 CD LYS A 57 -3.677 2.249 7.402 1.00 0.00 C ATOM 884 CE LYS A 57 -4.013 2.501 8.875 1.00 0.00 C ATOM 885 NZ LYS A 57 -5.448 2.900 8.878 1.00 0.00 N ATOM 0 H LYS A 57 -3.841 -2.394 7.078 1.00 0.00 H new ATOM 0 HA LYS A 57 -2.324 0.077 6.906 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -4.992 -0.940 7.296 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -4.640 0.027 8.714 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -4.347 0.952 5.809 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -5.620 1.439 6.911 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -2.629 1.969 7.300 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -3.821 3.162 6.824 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -3.850 1.606 9.476 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -3.384 3.286 9.295 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -5.642 3.492 9.711 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -5.661 3.438 8.014 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -6.045 2.049 8.912 1.00 0.00 H new ATOM 899 N SER A 58 -2.032 -1.535 9.643 1.00 0.00 N ATOM 900 CA SER A 58 -1.387 -1.485 10.987 1.00 0.00 C ATOM 901 C SER A 58 0.134 -1.414 10.843 1.00 0.00 C ATOM 902 O SER A 58 0.857 -1.336 11.816 1.00 0.00 O ATOM 903 CB SER A 58 -1.802 -2.784 11.672 1.00 0.00 C ATOM 904 OG SER A 58 -1.490 -3.881 10.823 1.00 0.00 O ATOM 0 H SER A 58 -2.299 -2.466 9.324 1.00 0.00 H new ATOM 0 HA SER A 58 -1.691 -0.608 11.559 1.00 0.00 H new ATOM 0 HB2 SER A 58 -1.284 -2.888 12.625 1.00 0.00 H new ATOM 0 HB3 SER A 58 -2.870 -2.769 11.889 1.00 0.00 H new ATOM 0 HG SER A 58 -2.178 -4.573 10.917 1.00 0.00 H new ATOM 910 N LYS A 59 0.623 -1.438 9.636 1.00 0.00 N ATOM 911 CA LYS A 59 2.097 -1.370 9.426 1.00 0.00 C ATOM 912 C LYS A 59 2.572 0.079 9.499 1.00 0.00 C ATOM 913 O LYS A 59 2.137 0.926 8.748 1.00 0.00 O ATOM 914 CB LYS A 59 2.318 -1.936 8.027 1.00 0.00 C ATOM 915 CG LYS A 59 2.700 -3.414 8.127 1.00 0.00 C ATOM 916 CD LYS A 59 1.639 -4.159 8.938 1.00 0.00 C ATOM 917 CE LYS A 59 2.164 -4.412 10.352 1.00 0.00 C ATOM 918 NZ LYS A 59 1.318 -5.516 10.885 1.00 0.00 N ATOM 0 H LYS A 59 0.066 -1.502 8.784 1.00 0.00 H new ATOM 0 HA LYS A 59 2.651 -1.924 10.184 1.00 0.00 H new ATOM 0 HB2 LYS A 59 1.413 -1.823 7.431 1.00 0.00 H new ATOM 0 HB3 LYS A 59 3.106 -1.380 7.519 1.00 0.00 H new ATOM 0 HG2 LYS A 59 2.783 -3.848 7.130 1.00 0.00 H new ATOM 0 HG3 LYS A 59 3.676 -3.518 8.602 1.00 0.00 H new ATOM 0 HD2 LYS A 59 0.720 -3.574 8.979 1.00 0.00 H new ATOM 0 HD3 LYS A 59 1.394 -5.105 8.455 1.00 0.00 H new ATOM 0 HE2 LYS A 59 3.217 -4.693 10.338 1.00 0.00 H new ATOM 0 HE3 LYS A 59 2.081 -3.518 10.970 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 1.651 -5.781 11.834 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 0.329 -5.199 10.941 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 1.383 -6.339 10.253 1.00 0.00 H new ATOM 932 N ASP A 60 3.464 0.367 10.403 1.00 0.00 N ATOM 933 CA ASP A 60 3.975 1.758 10.534 1.00 0.00 C ATOM 934 C ASP A 60 4.255 2.360 9.154 1.00 0.00 C ATOM 935 O ASP A 60 3.705 3.380 8.790 1.00 0.00 O ATOM 936 CB ASP A 60 5.270 1.620 11.331 1.00 0.00 C ATOM 937 CG ASP A 60 4.966 1.735 12.826 1.00 0.00 C ATOM 938 OD1 ASP A 60 4.628 0.725 13.421 1.00 0.00 O ATOM 939 OD2 ASP A 60 5.075 2.832 13.351 1.00 0.00 O ATOM 0 H ASP A 60 3.863 -0.304 11.060 1.00 0.00 H new ATOM 0 HA ASP A 60 3.257 2.418 11.022 1.00 0.00 H new ATOM 0 HB2 ASP A 60 5.740 0.660 11.118 1.00 0.00 H new ATOM 0 HB3 ASP A 60 5.977 2.394 11.033 1.00 0.00 H new ATOM 944 N TRP A 61 5.108 1.742 8.385 1.00 0.00 N ATOM 945 CA TRP A 61 5.420 2.292 7.035 1.00 0.00 C ATOM 946 C TRP A 61 4.135 2.471 6.226 1.00 0.00 C ATOM 947 O TRP A 61 3.956 3.454 5.531 1.00 0.00 O ATOM 948 CB TRP A 61 6.341 1.258 6.384 1.00 0.00 C ATOM 949 CG TRP A 61 5.559 0.070 5.925 1.00 0.00 C ATOM 950 CD1 TRP A 61 5.242 -0.989 6.696 1.00 0.00 C ATOM 951 CD2 TRP A 61 5.006 -0.204 4.606 1.00 0.00 C ATOM 952 NE1 TRP A 61 4.538 -1.906 5.935 1.00 0.00 N ATOM 953 CE2 TRP A 61 4.366 -1.464 4.637 1.00 0.00 C ATOM 954 CE3 TRP A 61 4.999 0.509 3.398 1.00 0.00 C ATOM 955 CZ2 TRP A 61 3.744 -1.998 3.506 1.00 0.00 C ATOM 956 CZ3 TRP A 61 4.372 -0.024 2.261 1.00 0.00 C ATOM 957 CH2 TRP A 61 3.746 -1.276 2.314 1.00 0.00 C ATOM 0 H TRP A 61 5.601 0.884 8.631 1.00 0.00 H new ATOM 0 HA TRP A 61 5.893 3.273 7.087 1.00 0.00 H new ATOM 0 HB2 TRP A 61 6.860 1.708 5.537 1.00 0.00 H new ATOM 0 HB3 TRP A 61 7.105 0.944 7.096 1.00 0.00 H new ATOM 0 HD1 TRP A 61 5.496 -1.104 7.739 1.00 0.00 H new ATOM 0 HE1 TRP A 61 4.189 -2.797 6.288 1.00 0.00 H new ATOM 0 HE3 TRP A 61 5.479 1.475 3.342 1.00 0.00 H new ATOM 0 HZ2 TRP A 61 3.264 -2.964 3.555 1.00 0.00 H new ATOM 0 HZ3 TRP A 61 4.372 0.536 1.337 1.00 0.00 H new ATOM 0 HH2 TRP A 61 3.267 -1.680 1.435 1.00 0.00 H new ATOM 968 N VAL A 62 3.230 1.539 6.320 1.00 0.00 N ATOM 969 CA VAL A 62 1.956 1.664 5.571 1.00 0.00 C ATOM 970 C VAL A 62 1.162 2.867 6.088 1.00 0.00 C ATOM 971 O VAL A 62 0.765 3.731 5.335 1.00 0.00 O ATOM 972 CB VAL A 62 1.225 0.352 5.851 1.00 0.00 C ATOM 973 CG1 VAL A 62 -0.275 0.593 5.836 1.00 0.00 C ATOM 974 CG2 VAL A 62 1.575 -0.669 4.772 1.00 0.00 C ATOM 0 H VAL A 62 3.320 0.695 6.885 1.00 0.00 H new ATOM 0 HA VAL A 62 2.100 1.828 4.503 1.00 0.00 H new ATOM 0 HB VAL A 62 1.528 -0.026 6.827 1.00 0.00 H new ATOM 0 HG11 VAL A 62 -0.796 -0.343 6.036 1.00 0.00 H new ATOM 0 HG12 VAL A 62 -0.534 1.323 6.603 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -0.573 0.972 4.859 1.00 0.00 H new ATOM 0 HG21 VAL A 62 1.053 -1.604 4.973 1.00 0.00 H new ATOM 0 HG22 VAL A 62 1.272 -0.287 3.797 1.00 0.00 H new ATOM 0 HG23 VAL A 62 2.650 -0.846 4.774 1.00 0.00 H new ATOM 984 N LYS A 63 0.930 2.935 7.370 1.00 0.00 N ATOM 985 CA LYS A 63 0.173 4.082 7.922 1.00 0.00 C ATOM 986 C LYS A 63 0.655 5.378 7.272 1.00 0.00 C ATOM 987 O LYS A 63 -0.127 6.150 6.754 1.00 0.00 O ATOM 988 CB LYS A 63 0.495 4.062 9.414 1.00 0.00 C ATOM 989 CG LYS A 63 -0.691 4.616 10.196 1.00 0.00 C ATOM 990 CD LYS A 63 -0.332 5.988 10.770 1.00 0.00 C ATOM 991 CE LYS A 63 0.442 5.807 12.077 1.00 0.00 C ATOM 992 NZ LYS A 63 0.874 7.181 12.461 1.00 0.00 N ATOM 0 H LYS A 63 1.234 2.243 8.055 1.00 0.00 H new ATOM 0 HA LYS A 63 -0.899 4.019 7.737 1.00 0.00 H new ATOM 0 HB2 LYS A 63 0.714 3.044 9.736 1.00 0.00 H new ATOM 0 HB3 LYS A 63 1.386 4.658 9.613 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -1.561 4.699 9.545 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -0.959 3.933 11.002 1.00 0.00 H new ATOM 0 HD2 LYS A 63 0.269 6.548 10.054 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -1.238 6.568 10.948 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -0.185 5.360 12.849 1.00 0.00 H new ATOM 0 HE3 LYS A 63 1.299 5.147 11.941 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 1.412 7.140 13.350 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 1.475 7.578 11.711 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 0.037 7.785 12.591 1.00 0.00 H new ATOM 1006 N LYS A 64 1.938 5.615 7.277 1.00 0.00 N ATOM 1007 CA LYS A 64 2.456 6.853 6.637 1.00 0.00 C ATOM 1008 C LYS A 64 1.978 6.902 5.187 1.00 0.00 C ATOM 1009 O LYS A 64 1.620 7.943 4.673 1.00 0.00 O ATOM 1010 CB LYS A 64 3.979 6.733 6.703 1.00 0.00 C ATOM 1011 CG LYS A 64 4.612 7.703 5.705 1.00 0.00 C ATOM 1012 CD LYS A 64 6.058 7.989 6.116 1.00 0.00 C ATOM 1013 CE LYS A 64 6.559 9.236 5.384 1.00 0.00 C ATOM 1014 NZ LYS A 64 7.745 9.690 6.163 1.00 0.00 N ATOM 0 H LYS A 64 2.644 5.009 7.694 1.00 0.00 H new ATOM 0 HA LYS A 64 2.110 7.762 7.129 1.00 0.00 H new ATOM 0 HB2 LYS A 64 4.328 6.954 7.712 1.00 0.00 H new ATOM 0 HB3 LYS A 64 4.284 5.711 6.476 1.00 0.00 H new ATOM 0 HG2 LYS A 64 4.586 7.278 4.702 1.00 0.00 H new ATOM 0 HG3 LYS A 64 4.042 8.631 5.673 1.00 0.00 H new ATOM 0 HD2 LYS A 64 6.118 8.138 7.194 1.00 0.00 H new ATOM 0 HD3 LYS A 64 6.691 7.135 5.877 1.00 0.00 H new ATOM 0 HE2 LYS A 64 6.828 9.007 4.353 1.00 0.00 H new ATOM 0 HE3 LYS A 64 5.791 10.008 5.349 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 8.145 10.543 5.722 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 7.457 9.907 7.138 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 8.462 8.937 6.173 1.00 0.00 H new ATOM 1028 N LEU A 65 1.957 5.775 4.528 1.00 0.00 N ATOM 1029 CA LEU A 65 1.486 5.749 3.116 1.00 0.00 C ATOM 1030 C LEU A 65 0.025 6.191 3.051 1.00 0.00 C ATOM 1031 O LEU A 65 -0.319 7.140 2.381 1.00 0.00 O ATOM 1032 CB LEU A 65 1.625 4.290 2.674 1.00 0.00 C ATOM 1033 CG LEU A 65 3.067 4.024 2.239 1.00 0.00 C ATOM 1034 CD1 LEU A 65 3.422 2.568 2.526 1.00 0.00 C ATOM 1035 CD2 LEU A 65 3.204 4.287 0.739 1.00 0.00 C ATOM 0 H LEU A 65 2.245 4.873 4.907 1.00 0.00 H new ATOM 0 HA LEU A 65 2.057 6.421 2.475 1.00 0.00 H new ATOM 0 HB2 LEU A 65 1.352 3.623 3.492 1.00 0.00 H new ATOM 0 HB3 LEU A 65 0.941 4.081 1.851 1.00 0.00 H new ATOM 0 HG LEU A 65 3.739 4.683 2.790 1.00 0.00 H new ATOM 0 HD11 LEU A 65 4.449 2.376 2.217 1.00 0.00 H new ATOM 0 HD12 LEU A 65 3.322 2.373 3.594 1.00 0.00 H new ATOM 0 HD13 LEU A 65 2.748 1.913 1.973 1.00 0.00 H new ATOM 0 HD21 LEU A 65 4.232 4.098 0.429 1.00 0.00 H new ATOM 0 HD22 LEU A 65 2.532 3.627 0.191 1.00 0.00 H new ATOM 0 HD23 LEU A 65 2.946 5.325 0.527 1.00 0.00 H new ATOM 1064 N GLN A 67 -1.487 7.883 4.863 1.00 0.00 N ATOM 1065 CA GLN A 67 -1.601 9.295 5.330 1.00 0.00 C ATOM 1066 C GLN A 67 -1.244 10.270 4.203 1.00 0.00 C ATOM 1067 O GLN A 67 -1.918 11.258 3.991 1.00 0.00 O ATOM 1068 CB GLN A 67 -0.596 9.413 6.475 1.00 0.00 C ATOM 1069 CG GLN A 67 -1.259 10.102 7.668 1.00 0.00 C ATOM 1070 CD GLN A 67 -0.892 9.361 8.955 1.00 0.00 C ATOM 1071 OE1 GLN A 67 -1.348 8.259 9.186 1.00 0.00 O ATOM 1072 NE2 GLN A 67 -0.080 9.923 9.808 1.00 0.00 N ATOM 0 HA GLN A 67 -2.616 9.540 5.644 1.00 0.00 H new ATOM 0 HB2 GLN A 67 -0.241 8.424 6.764 1.00 0.00 H new ATOM 0 HB3 GLN A 67 0.275 9.982 6.151 1.00 0.00 H new ATOM 0 HG2 GLN A 67 -0.934 11.141 7.728 1.00 0.00 H new ATOM 0 HG3 GLN A 67 -2.341 10.114 7.539 1.00 0.00 H new ATOM 0 HE21 GLN A 67 0.303 10.848 9.614 1.00 0.00 H new ATOM 0 HE22 GLN A 67 0.172 9.437 10.669 1.00 0.00 H new ATOM 1081 N GLN A 68 -0.189 10.005 3.484 1.00 0.00 N ATOM 1082 CA GLN A 68 0.210 10.924 2.378 1.00 0.00 C ATOM 1083 C GLN A 68 -0.525 10.561 1.085 1.00 0.00 C ATOM 1084 O GLN A 68 -0.733 11.390 0.222 1.00 0.00 O ATOM 1085 CB GLN A 68 1.714 10.707 2.213 1.00 0.00 C ATOM 1086 CG GLN A 68 2.474 11.679 3.118 1.00 0.00 C ATOM 1087 CD GLN A 68 2.742 12.981 2.360 1.00 0.00 C ATOM 1088 OE1 GLN A 68 1.824 13.626 1.893 1.00 0.00 O ATOM 1089 NE2 GLN A 68 3.970 13.398 2.218 1.00 0.00 N ATOM 0 H GLN A 68 0.415 9.193 3.613 1.00 0.00 H new ATOM 0 HA GLN A 68 -0.037 11.962 2.599 1.00 0.00 H new ATOM 0 HB2 GLN A 68 1.974 9.679 2.467 1.00 0.00 H new ATOM 0 HB3 GLN A 68 2.002 10.861 1.173 1.00 0.00 H new ATOM 0 HG2 GLN A 68 1.894 11.883 4.018 1.00 0.00 H new ATOM 0 HG3 GLN A 68 3.415 11.233 3.439 1.00 0.00 H new ATOM 0 HE21 GLN A 68 4.741 12.857 2.610 1.00 0.00 H new ATOM 0 HE22 GLN A 68 4.159 14.265 1.715 1.00 0.00 H new ATOM 1098 N LEU A 69 -0.911 9.325 0.945 1.00 0.00 N ATOM 1099 CA LEU A 69 -1.624 8.895 -0.291 1.00 0.00 C ATOM 1100 C LEU A 69 -3.135 9.071 -0.121 1.00 0.00 C ATOM 1101 O LEU A 69 -3.662 8.922 0.964 1.00 0.00 O ATOM 1102 CB LEU A 69 -1.281 7.414 -0.452 1.00 0.00 C ATOM 1103 CG LEU A 69 0.193 7.166 -0.128 1.00 0.00 C ATOM 1104 CD1 LEU A 69 0.374 5.713 0.303 1.00 0.00 C ATOM 1105 CD2 LEU A 69 1.041 7.422 -1.370 1.00 0.00 C ATOM 0 H LEU A 69 -0.763 8.590 1.636 1.00 0.00 H new ATOM 0 HA LEU A 69 -1.328 9.483 -1.160 1.00 0.00 H new ATOM 0 HB2 LEU A 69 -1.910 6.816 0.207 1.00 0.00 H new ATOM 0 HB3 LEU A 69 -1.494 7.094 -1.472 1.00 0.00 H new ATOM 0 HG LEU A 69 0.505 7.836 0.673 1.00 0.00 H new ATOM 0 HD11 LEU A 69 1.423 5.530 0.535 1.00 0.00 H new ATOM 0 HD12 LEU A 69 -0.233 5.517 1.187 1.00 0.00 H new ATOM 0 HD13 LEU A 69 0.061 5.052 -0.505 1.00 0.00 H new ATOM 0 HD21 LEU A 69 2.091 7.245 -1.137 1.00 0.00 H new ATOM 0 HD22 LEU A 69 0.728 6.750 -2.169 1.00 0.00 H new ATOM 0 HD23 LEU A 69 0.911 8.455 -1.693 1.00 0.00 H new ATOM 1117 N PRO A 70 -3.780 9.380 -1.210 1.00 0.00 N ATOM 1118 CA PRO A 70 -5.245 9.577 -1.202 1.00 0.00 C ATOM 1119 C PRO A 70 -5.967 8.228 -1.306 1.00 0.00 C ATOM 1120 O PRO A 70 -5.735 7.458 -2.217 1.00 0.00 O ATOM 1121 CB PRO A 70 -5.491 10.420 -2.448 1.00 0.00 C ATOM 1122 CG PRO A 70 -4.342 10.126 -3.369 1.00 0.00 C ATOM 1123 CD PRO A 70 -3.204 9.577 -2.542 1.00 0.00 C ATOM 0 HA PRO A 70 -5.612 10.048 -0.290 1.00 0.00 H new ATOM 0 HB2 PRO A 70 -6.442 10.162 -2.914 1.00 0.00 H new ATOM 0 HB3 PRO A 70 -5.534 11.481 -2.201 1.00 0.00 H new ATOM 0 HG2 PRO A 70 -4.640 9.406 -4.131 1.00 0.00 H new ATOM 0 HG3 PRO A 70 -4.031 11.031 -3.890 1.00 0.00 H new ATOM 0 HD2 PRO A 70 -2.829 8.640 -2.955 1.00 0.00 H new ATOM 0 HD3 PRO A 70 -2.364 10.271 -2.512 1.00 0.00 H new ATOM 1131 N VAL A 71 -6.843 7.936 -0.381 1.00 0.00 N ATOM 1132 CA VAL A 71 -7.578 6.637 -0.432 1.00 0.00 C ATOM 1133 C VAL A 71 -8.420 6.555 -1.707 1.00 0.00 C ATOM 1134 O VAL A 71 -9.600 6.844 -1.702 1.00 0.00 O ATOM 1135 CB VAL A 71 -8.483 6.641 0.797 1.00 0.00 C ATOM 1136 CG1 VAL A 71 -9.199 7.987 0.888 1.00 0.00 C ATOM 1137 CG2 VAL A 71 -9.520 5.523 0.668 1.00 0.00 C ATOM 0 H VAL A 71 -7.081 8.539 0.406 1.00 0.00 H new ATOM 0 HA VAL A 71 -6.900 5.784 -0.438 1.00 0.00 H new ATOM 0 HB VAL A 71 -7.885 6.481 1.694 1.00 0.00 H new ATOM 0 HG11 VAL A 71 -9.847 7.996 1.764 1.00 0.00 H new ATOM 0 HG12 VAL A 71 -8.462 8.786 0.973 1.00 0.00 H new ATOM 0 HG13 VAL A 71 -9.799 8.141 -0.009 1.00 0.00 H new ATOM 0 HG21 VAL A 71 -10.167 5.524 1.545 1.00 0.00 H new ATOM 0 HG22 VAL A 71 -10.121 5.686 -0.227 1.00 0.00 H new ATOM 0 HG23 VAL A 71 -9.011 4.562 0.594 1.00 0.00 H new ATOM 1147 N THR A 72 -7.822 6.158 -2.797 1.00 0.00 N ATOM 1148 CA THR A 72 -8.581 6.047 -4.078 1.00 0.00 C ATOM 1149 C THR A 72 -10.022 5.608 -3.807 1.00 0.00 C ATOM 1150 O THR A 72 -10.302 4.928 -2.839 1.00 0.00 O ATOM 1151 CB THR A 72 -7.837 4.978 -4.883 1.00 0.00 C ATOM 1152 OG1 THR A 72 -6.508 4.859 -4.394 1.00 0.00 O ATOM 1153 CG2 THR A 72 -7.806 5.373 -6.360 1.00 0.00 C ATOM 0 H THR A 72 -6.836 5.904 -2.857 1.00 0.00 H new ATOM 0 HA THR A 72 -8.636 6.997 -4.609 1.00 0.00 H new ATOM 0 HB THR A 72 -8.351 4.023 -4.778 1.00 0.00 H new ATOM 0 HG1 THR A 72 -6.031 4.174 -4.907 1.00 0.00 H new ATOM 0 HG21 THR A 72 -7.276 4.610 -6.930 1.00 0.00 H new ATOM 0 HG22 THR A 72 -8.826 5.462 -6.734 1.00 0.00 H new ATOM 0 HG23 THR A 72 -7.294 6.329 -6.470 1.00 0.00 H new