USER MOD reduce.3.24.130724 H: found=0, std=0, add=328, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 331 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 9 LYS NZ :NH3+ 158:sc= 0.689 (180deg=-0.465) USER MOD Set 1.2: A 56 THR OG1 : rot 100:sc= 0.81 USER MOD Single : A 6 THR OG1 : rot 180:sc= -0.152 USER MOD Single : A 7 THR OG1 : rot -16:sc= 0.494 USER MOD Single : A 8 TYR OH : rot 152:sc= 0.848 USER MOD Single : A 13 ASN : amide:sc= -0.664 K(o=-0.66,f=-3.6!) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 109:sc= 1.39 USER MOD Single : A 30 THR OG1 : rot 84:sc= 0.245 USER MOD Single : A 33 LYS NZ :NH3+ -137:sc= -0.151 (180deg=-0.768) USER MOD Single : A 36 LYS NZ :NH3+ 164:sc= -0.0245 (180deg=-0.357) USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 ASN : amide:sc= -1.18 X(o=-1.2,f=-0.71) USER MOD Single : A 42 ASN : amide:sc= -1.36 K(o=-1.4,f=-0.095) USER MOD Single : A 49 THR OG1 : rot 180:sc=-0.00206 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 THR OG1 : rot 180:sc= -0.733 USER MOD ----------------------------------------------------------------- ATOM 76 N THR A 6 3.169 11.902 -3.326 1.00 0.56 N ATOM 77 CA THR A 6 2.408 13.026 -3.940 1.00 0.55 C ATOM 78 C THR A 6 2.688 14.311 -3.168 1.00 0.42 C ATOM 79 O THR A 6 3.253 14.292 -2.092 1.00 0.46 O ATOM 80 CB THR A 6 0.902 12.657 -3.891 1.00 0.70 C ATOM 81 OG1 THR A 6 0.200 13.690 -4.572 1.00 0.75 O ATOM 82 CG2 THR A 6 0.325 12.669 -2.448 1.00 0.80 C ATOM 0 HA THR A 6 2.709 13.189 -4.975 1.00 0.55 H new ATOM 0 HB THR A 6 0.793 11.661 -4.320 1.00 0.70 H new ATOM 0 HG1 THR A 6 -0.760 13.493 -4.565 1.00 0.75 H new ATOM 0 HG21 THR A 6 -0.732 12.403 -2.476 1.00 0.80 H new ATOM 0 HG22 THR A 6 0.864 11.947 -1.835 1.00 0.80 H new ATOM 0 HG23 THR A 6 0.437 13.665 -2.020 1.00 0.80 H new ATOM 90 N THR A 7 2.263 15.399 -3.750 1.00 0.40 N ATOM 91 CA THR A 7 2.465 16.724 -3.106 1.00 0.31 C ATOM 92 C THR A 7 1.167 16.952 -2.332 1.00 0.28 C ATOM 93 O THR A 7 0.097 16.650 -2.821 1.00 0.48 O ATOM 94 CB THR A 7 2.652 17.798 -4.195 1.00 0.38 C ATOM 95 OG1 THR A 7 3.818 17.425 -4.918 1.00 0.55 O ATOM 96 CG2 THR A 7 3.011 19.159 -3.575 1.00 0.63 C ATOM 0 H THR A 7 1.782 15.425 -4.649 1.00 0.40 H new ATOM 0 HA THR A 7 3.343 16.770 -2.462 1.00 0.31 H new ATOM 0 HB THR A 7 1.738 17.871 -4.785 1.00 0.38 H new ATOM 0 HG1 THR A 7 4.327 16.767 -4.400 1.00 0.55 H new ATOM 0 HG21 THR A 7 3.137 19.898 -4.367 1.00 0.63 H new ATOM 0 HG22 THR A 7 2.211 19.477 -2.906 1.00 0.63 H new ATOM 0 HG23 THR A 7 3.940 19.069 -3.012 1.00 0.63 H new ATOM 104 N TYR A 8 1.309 17.478 -1.148 1.00 0.17 N ATOM 105 CA TYR A 8 0.139 17.761 -0.270 1.00 0.17 C ATOM 106 C TYR A 8 0.207 19.248 0.017 1.00 0.19 C ATOM 107 O TYR A 8 1.216 19.891 -0.206 1.00 0.30 O ATOM 108 CB TYR A 8 0.263 16.987 1.027 1.00 0.24 C ATOM 109 CG TYR A 8 -1.092 16.488 1.554 1.00 0.24 C ATOM 110 CD1 TYR A 8 -1.729 15.490 0.843 1.00 0.28 C ATOM 111 CD2 TYR A 8 -1.693 16.975 2.703 1.00 0.29 C ATOM 112 CE1 TYR A 8 -2.934 14.982 1.263 1.00 0.35 C ATOM 113 CE2 TYR A 8 -2.907 16.460 3.122 1.00 0.35 C ATOM 114 CZ TYR A 8 -3.537 15.459 2.406 1.00 0.38 C ATOM 115 OH TYR A 8 -4.742 14.938 2.834 1.00 0.47 O ATOM 0 H TYR A 8 2.210 17.730 -0.742 1.00 0.17 H new ATOM 0 HA TYR A 8 -0.801 17.472 -0.740 1.00 0.17 H new ATOM 0 HB2 TYR A 8 0.925 16.134 0.874 1.00 0.24 H new ATOM 0 HB3 TYR A 8 0.730 17.622 1.780 1.00 0.24 H new ATOM 0 HD1 TYR A 8 -1.273 15.103 -0.056 1.00 0.28 H new ATOM 0 HD2 TYR A 8 -1.214 17.757 3.272 1.00 0.29 H new ATOM 0 HE1 TYR A 8 -3.413 14.201 0.692 1.00 0.35 H new ATOM 0 HE2 TYR A 8 -3.368 16.845 4.020 1.00 0.35 H new ATOM 0 HH TYR A 8 -4.808 15.025 3.808 1.00 0.47 H new ATOM 125 N LYS A 9 -0.883 19.727 0.528 1.00 0.21 N ATOM 126 CA LYS A 9 -0.980 21.182 0.863 1.00 0.26 C ATOM 127 C LYS A 9 -1.234 21.411 2.352 1.00 0.28 C ATOM 128 O LYS A 9 -1.752 20.548 3.027 1.00 0.37 O ATOM 129 CB LYS A 9 -2.124 21.785 0.045 1.00 0.36 C ATOM 130 CG LYS A 9 -1.846 21.610 -1.475 1.00 0.41 C ATOM 131 CD LYS A 9 -3.036 22.131 -2.328 1.00 0.57 C ATOM 132 CE LYS A 9 -4.039 20.995 -2.686 1.00 0.74 C ATOM 133 NZ LYS A 9 -4.660 20.373 -1.477 1.00 0.94 N ATOM 0 H LYS A 9 -1.719 19.179 0.732 1.00 0.21 H new ATOM 0 HA LYS A 9 -0.031 21.661 0.621 1.00 0.26 H new ATOM 0 HB2 LYS A 9 -3.064 21.301 0.309 1.00 0.36 H new ATOM 0 HB3 LYS A 9 -2.233 22.843 0.283 1.00 0.36 H new ATOM 0 HG2 LYS A 9 -0.938 22.149 -1.746 1.00 0.41 H new ATOM 0 HG3 LYS A 9 -1.670 20.557 -1.696 1.00 0.41 H new ATOM 0 HD2 LYS A 9 -3.558 22.916 -1.781 1.00 0.57 H new ATOM 0 HD3 LYS A 9 -2.655 22.581 -3.245 1.00 0.57 H new ATOM 0 HE2 LYS A 9 -4.824 21.397 -3.327 1.00 0.74 H new ATOM 0 HE3 LYS A 9 -3.522 20.226 -3.260 1.00 0.74 H new ATOM 0 HZ1 LYS A 9 -5.554 19.913 -1.744 1.00 0.94 H new ATOM 0 HZ2 LYS A 9 -4.011 19.664 -1.079 1.00 0.94 H new ATOM 0 HZ3 LYS A 9 -4.848 21.108 -0.766 1.00 0.94 H new ATOM 147 N LEU A 10 -0.833 22.573 2.801 1.00 0.27 N ATOM 148 CA LEU A 10 -1.008 22.986 4.232 1.00 0.29 C ATOM 149 C LEU A 10 -1.432 24.458 4.360 1.00 0.32 C ATOM 150 O LEU A 10 -0.889 25.301 3.681 1.00 0.43 O ATOM 151 CB LEU A 10 0.331 22.792 4.982 1.00 0.33 C ATOM 152 CG LEU A 10 0.403 23.575 6.340 1.00 0.37 C ATOM 153 CD1 LEU A 10 -0.624 23.018 7.325 1.00 0.35 C ATOM 154 CD2 LEU A 10 1.809 23.451 6.949 1.00 0.42 C ATOM 0 H LEU A 10 -0.377 23.276 2.219 1.00 0.27 H new ATOM 0 HA LEU A 10 -1.795 22.366 4.662 1.00 0.29 H new ATOM 0 HB2 LEU A 10 0.480 21.730 5.175 1.00 0.33 H new ATOM 0 HB3 LEU A 10 1.149 23.117 4.340 1.00 0.33 H new ATOM 0 HG LEU A 10 0.184 24.625 6.145 1.00 0.37 H new ATOM 0 HD11 LEU A 10 -0.564 23.569 8.263 1.00 0.35 H new ATOM 0 HD12 LEU A 10 -1.625 23.123 6.906 1.00 0.35 H new ATOM 0 HD13 LEU A 10 -0.417 21.964 7.510 1.00 0.35 H new ATOM 0 HD21 LEU A 10 1.847 23.998 7.891 1.00 0.42 H new ATOM 0 HD22 LEU A 10 2.036 22.400 7.130 1.00 0.42 H new ATOM 0 HD23 LEU A 10 2.543 23.866 6.258 1.00 0.42 H new ATOM 166 N VAL A 11 -2.381 24.720 5.222 1.00 0.29 N ATOM 167 CA VAL A 11 -2.861 26.118 5.447 1.00 0.29 C ATOM 168 C VAL A 11 -2.584 26.361 6.935 1.00 0.31 C ATOM 169 O VAL A 11 -2.687 25.465 7.752 1.00 0.37 O ATOM 170 CB VAL A 11 -4.365 26.251 5.211 1.00 0.35 C ATOM 171 CG1 VAL A 11 -4.747 27.751 5.180 1.00 0.46 C ATOM 172 CG2 VAL A 11 -4.726 25.645 3.845 1.00 0.39 C ATOM 0 H VAL A 11 -2.851 24.014 5.788 1.00 0.29 H new ATOM 0 HA VAL A 11 -2.371 26.818 4.771 1.00 0.29 H new ATOM 0 HB VAL A 11 -4.897 25.734 6.010 1.00 0.35 H new ATOM 0 HG11 VAL A 11 -5.819 27.850 5.012 1.00 0.46 H new ATOM 0 HG12 VAL A 11 -4.485 28.213 6.132 1.00 0.46 H new ATOM 0 HG13 VAL A 11 -4.206 28.248 4.374 1.00 0.46 H new ATOM 0 HG21 VAL A 11 -5.799 25.740 3.677 1.00 0.39 H new ATOM 0 HG22 VAL A 11 -4.187 26.174 3.059 1.00 0.39 H new ATOM 0 HG23 VAL A 11 -4.448 24.591 3.830 1.00 0.39 H new ATOM 182 N ILE A 12 -2.249 27.581 7.243 1.00 0.32 N ATOM 183 CA ILE A 12 -1.943 27.966 8.653 1.00 0.33 C ATOM 184 C ILE A 12 -3.010 28.998 9.053 1.00 0.37 C ATOM 185 O ILE A 12 -3.213 29.934 8.304 1.00 0.53 O ATOM 186 CB ILE A 12 -0.545 28.646 8.728 1.00 0.37 C ATOM 187 CG1 ILE A 12 0.564 27.904 7.916 1.00 0.42 C ATOM 188 CG2 ILE A 12 -0.107 28.833 10.198 1.00 0.39 C ATOM 189 CD1 ILE A 12 0.872 26.505 8.454 1.00 0.43 C ATOM 0 H ILE A 12 -2.172 28.342 6.568 1.00 0.32 H new ATOM 0 HA ILE A 12 -1.942 27.093 9.306 1.00 0.33 H new ATOM 0 HB ILE A 12 -0.662 29.621 8.255 1.00 0.37 H new ATOM 0 HG12 ILE A 12 0.251 27.825 6.875 1.00 0.42 H new ATOM 0 HG13 ILE A 12 1.476 28.501 7.930 1.00 0.42 H new ATOM 0 HG21 ILE A 12 0.873 29.310 10.228 1.00 0.39 H new ATOM 0 HG22 ILE A 12 -0.832 29.460 10.717 1.00 0.39 H new ATOM 0 HG23 ILE A 12 -0.052 27.861 10.688 1.00 0.39 H new ATOM 0 HD11 ILE A 12 1.650 26.044 7.846 1.00 0.43 H new ATOM 0 HD12 ILE A 12 1.215 26.579 9.486 1.00 0.43 H new ATOM 0 HD13 ILE A 12 -0.029 25.893 8.414 1.00 0.43 H new ATOM 201 N ASN A 13 -3.667 28.828 10.174 1.00 0.43 N ATOM 202 CA ASN A 13 -4.703 29.820 10.599 1.00 0.51 C ATOM 203 C ASN A 13 -4.574 29.930 12.124 1.00 0.59 C ATOM 204 O ASN A 13 -5.390 29.419 12.867 1.00 0.82 O ATOM 205 CB ASN A 13 -6.105 29.321 10.198 1.00 0.68 C ATOM 206 CG ASN A 13 -6.242 29.257 8.677 1.00 0.80 C ATOM 207 OD1 ASN A 13 -5.816 28.312 8.047 1.00 0.98 O ATOM 208 ND2 ASN A 13 -6.824 30.246 8.055 1.00 1.15 N ATOM 0 H ASN A 13 -3.531 28.045 10.813 1.00 0.43 H new ATOM 0 HA ASN A 13 -4.562 30.790 10.122 1.00 0.51 H new ATOM 0 HB2 ASN A 13 -6.281 28.334 10.626 1.00 0.68 H new ATOM 0 HB3 ASN A 13 -6.864 29.986 10.609 1.00 0.68 H new ATOM 0 HD21 ASN A 13 -6.920 30.224 7.040 1.00 1.15 H new ATOM 0 HD22 ASN A 13 -7.182 31.041 8.584 1.00 1.15 H new ATOM 299 N GLY A 19 -1.802 32.113 6.064 1.00 0.32 N ATOM 300 CA GLY A 19 -1.389 31.861 4.643 1.00 0.34 C ATOM 301 C GLY A 19 -1.316 30.362 4.347 1.00 0.33 C ATOM 302 O GLY A 19 -1.699 29.558 5.173 1.00 0.41 O ATOM 0 HA2 GLY A 19 -2.100 32.334 3.965 1.00 0.34 H new ATOM 0 HA3 GLY A 19 -0.418 32.319 4.457 1.00 0.34 H new ATOM 306 N GLU A 20 -0.829 30.036 3.174 1.00 0.32 N ATOM 307 CA GLU A 20 -0.702 28.600 2.769 1.00 0.34 C ATOM 308 C GLU A 20 0.703 28.252 2.243 1.00 0.31 C ATOM 309 O GLU A 20 1.410 29.077 1.698 1.00 0.33 O ATOM 310 CB GLU A 20 -1.771 28.306 1.690 1.00 0.45 C ATOM 311 CG GLU A 20 -1.607 29.250 0.472 1.00 0.50 C ATOM 312 CD GLU A 20 -2.696 28.940 -0.570 1.00 0.64 C ATOM 313 OE1 GLU A 20 -2.645 27.842 -1.102 1.00 0.82 O ATOM 314 OE2 GLU A 20 -3.518 29.817 -0.777 1.00 0.94 O ATOM 0 H GLU A 20 -0.512 30.708 2.475 1.00 0.32 H new ATOM 0 HA GLU A 20 -0.858 27.978 3.650 1.00 0.34 H new ATOM 0 HB2 GLU A 20 -1.688 27.269 1.364 1.00 0.45 H new ATOM 0 HB3 GLU A 20 -2.766 28.427 2.117 1.00 0.45 H new ATOM 0 HG2 GLU A 20 -1.681 30.289 0.792 1.00 0.50 H new ATOM 0 HG3 GLU A 20 -0.619 29.122 0.030 1.00 0.50 H new ATOM 321 N THR A 21 1.032 27.005 2.446 1.00 0.32 N ATOM 322 CA THR A 21 2.335 26.387 2.039 1.00 0.30 C ATOM 323 C THR A 21 2.049 24.954 1.564 1.00 0.27 C ATOM 324 O THR A 21 0.939 24.477 1.686 1.00 0.35 O ATOM 325 CB THR A 21 3.305 26.347 3.249 1.00 0.38 C ATOM 326 OG1 THR A 21 2.599 25.644 4.268 1.00 0.52 O ATOM 327 CG2 THR A 21 3.564 27.749 3.833 1.00 0.64 C ATOM 0 H THR A 21 0.407 26.345 2.909 1.00 0.32 H new ATOM 0 HA THR A 21 2.796 26.972 1.243 1.00 0.30 H new ATOM 0 HB THR A 21 4.252 25.907 2.937 1.00 0.38 H new ATOM 0 HG1 THR A 21 3.159 25.579 5.069 1.00 0.52 H new ATOM 0 HG21 THR A 21 4.249 27.671 4.678 1.00 0.64 H new ATOM 0 HG22 THR A 21 4.005 28.387 3.067 1.00 0.64 H new ATOM 0 HG23 THR A 21 2.622 28.183 4.168 1.00 0.64 H new ATOM 335 N THR A 22 3.050 24.304 1.031 1.00 0.26 N ATOM 336 CA THR A 22 2.874 22.892 0.544 1.00 0.27 C ATOM 337 C THR A 22 4.120 22.048 0.909 1.00 0.25 C ATOM 338 O THR A 22 5.137 22.582 1.308 1.00 0.35 O ATOM 339 CB THR A 22 2.672 22.895 -0.999 1.00 0.32 C ATOM 340 OG1 THR A 22 3.841 23.514 -1.524 1.00 0.39 O ATOM 341 CG2 THR A 22 1.505 23.814 -1.429 1.00 0.42 C ATOM 0 H THR A 22 3.988 24.687 0.909 1.00 0.26 H new ATOM 0 HA THR A 22 1.998 22.454 1.022 1.00 0.27 H new ATOM 0 HB THR A 22 2.477 21.878 -1.340 1.00 0.32 H new ATOM 0 HG1 THR A 22 3.782 23.548 -2.502 1.00 0.39 H new ATOM 0 HG21 THR A 22 1.400 23.786 -2.514 1.00 0.42 H new ATOM 0 HG22 THR A 22 0.581 23.469 -0.966 1.00 0.42 H new ATOM 0 HG23 THR A 22 1.711 24.836 -1.111 1.00 0.42 H new ATOM 349 N THR A 23 3.989 20.753 0.756 1.00 0.24 N ATOM 350 CA THR A 23 5.098 19.772 1.059 1.00 0.29 C ATOM 351 C THR A 23 4.935 18.495 0.219 1.00 0.27 C ATOM 352 O THR A 23 3.906 18.297 -0.388 1.00 0.32 O ATOM 353 CB THR A 23 5.056 19.418 2.575 1.00 0.41 C ATOM 354 OG1 THR A 23 5.609 20.532 3.263 1.00 0.48 O ATOM 355 CG2 THR A 23 5.900 18.202 2.993 1.00 0.47 C ATOM 0 H THR A 23 3.131 20.313 0.422 1.00 0.24 H new ATOM 0 HA THR A 23 6.057 20.225 0.808 1.00 0.29 H new ATOM 0 HB THR A 23 4.018 19.181 2.809 1.00 0.41 H new ATOM 0 HG1 THR A 23 4.899 21.002 3.748 1.00 0.48 H new ATOM 0 HG21 THR A 23 5.801 18.042 4.067 1.00 0.47 H new ATOM 0 HG22 THR A 23 5.552 17.317 2.461 1.00 0.47 H new ATOM 0 HG23 THR A 23 6.946 18.384 2.748 1.00 0.47 H new ATOM 363 N GLU A 24 5.946 17.660 0.211 1.00 0.30 N ATOM 364 CA GLU A 24 5.900 16.375 -0.560 1.00 0.33 C ATOM 365 C GLU A 24 5.819 15.295 0.530 1.00 0.46 C ATOM 366 O GLU A 24 6.624 15.288 1.443 1.00 0.63 O ATOM 367 CB GLU A 24 7.191 16.233 -1.400 1.00 0.45 C ATOM 368 CG GLU A 24 7.275 14.810 -2.033 1.00 0.53 C ATOM 369 CD GLU A 24 6.093 14.464 -2.972 1.00 0.56 C ATOM 370 OE1 GLU A 24 5.461 15.373 -3.486 1.00 0.49 O ATOM 371 OE2 GLU A 24 5.889 13.271 -3.131 1.00 0.78 O ATOM 0 H GLU A 24 6.818 17.817 0.716 1.00 0.30 H new ATOM 0 HA GLU A 24 5.066 16.311 -1.259 1.00 0.33 H new ATOM 0 HB2 GLU A 24 7.206 16.989 -2.185 1.00 0.45 H new ATOM 0 HB3 GLU A 24 8.063 16.410 -0.771 1.00 0.45 H new ATOM 0 HG2 GLU A 24 8.206 14.728 -2.594 1.00 0.53 H new ATOM 0 HG3 GLU A 24 7.318 14.070 -1.233 1.00 0.53 H new ATOM 378 N ALA A 25 4.854 14.417 0.410 1.00 0.41 N ATOM 379 CA ALA A 25 4.681 13.329 1.425 1.00 0.52 C ATOM 380 C ALA A 25 4.262 12.011 0.781 1.00 0.49 C ATOM 381 O ALA A 25 4.018 11.934 -0.408 1.00 0.56 O ATOM 382 CB ALA A 25 3.616 13.775 2.442 1.00 0.63 C ATOM 0 H ALA A 25 4.175 14.406 -0.351 1.00 0.41 H new ATOM 0 HA ALA A 25 5.638 13.158 1.918 1.00 0.52 H new ATOM 0 HB1 ALA A 25 3.477 12.994 3.189 1.00 0.63 H new ATOM 0 HB2 ALA A 25 3.942 14.692 2.932 1.00 0.63 H new ATOM 0 HB3 ALA A 25 2.673 13.955 1.926 1.00 0.63 H new ATOM 388 N VAL A 26 4.180 11.010 1.620 1.00 0.50 N ATOM 389 CA VAL A 26 3.780 9.656 1.155 1.00 0.46 C ATOM 390 C VAL A 26 2.310 9.525 1.537 1.00 0.43 C ATOM 391 O VAL A 26 1.468 9.526 0.666 1.00 0.63 O ATOM 392 CB VAL A 26 4.661 8.600 1.875 1.00 0.49 C ATOM 393 CG1 VAL A 26 4.206 7.175 1.488 1.00 0.56 C ATOM 394 CG2 VAL A 26 6.136 8.797 1.457 1.00 0.67 C ATOM 0 H VAL A 26 4.376 11.078 2.619 1.00 0.50 H new ATOM 0 HA VAL A 26 3.913 9.505 0.084 1.00 0.46 H new ATOM 0 HB VAL A 26 4.560 8.725 2.953 1.00 0.49 H new ATOM 0 HG11 VAL A 26 4.831 6.442 1.999 1.00 0.56 H new ATOM 0 HG12 VAL A 26 3.166 7.033 1.782 1.00 0.56 H new ATOM 0 HG13 VAL A 26 4.300 7.043 0.410 1.00 0.56 H new ATOM 0 HG21 VAL A 26 6.759 8.057 1.960 1.00 0.67 H new ATOM 0 HG22 VAL A 26 6.228 8.675 0.378 1.00 0.67 H new ATOM 0 HG23 VAL A 26 6.463 9.798 1.738 1.00 0.67 H new ATOM 404 N ASP A 27 2.036 9.427 2.809 1.00 0.35 N ATOM 405 CA ASP A 27 0.620 9.295 3.281 1.00 0.48 C ATOM 406 C ASP A 27 0.253 10.396 4.286 1.00 0.46 C ATOM 407 O ASP A 27 1.087 11.187 4.685 1.00 0.43 O ATOM 408 CB ASP A 27 0.456 7.891 3.915 1.00 0.56 C ATOM 409 CG ASP A 27 1.596 7.622 4.915 1.00 0.56 C ATOM 410 OD1 ASP A 27 1.693 8.393 5.852 1.00 0.56 O ATOM 411 OD2 ASP A 27 2.311 6.662 4.683 1.00 0.84 O ATOM 0 H ASP A 27 2.736 9.432 3.551 1.00 0.35 H new ATOM 0 HA ASP A 27 -0.058 9.409 2.435 1.00 0.48 H new ATOM 0 HB2 ASP A 27 -0.506 7.823 4.423 1.00 0.56 H new ATOM 0 HB3 ASP A 27 0.459 7.129 3.135 1.00 0.56 H new ATOM 416 N ALA A 28 -1.005 10.402 4.656 1.00 0.60 N ATOM 417 CA ALA A 28 -1.559 11.395 5.631 1.00 0.63 C ATOM 418 C ALA A 28 -0.595 11.648 6.800 1.00 0.58 C ATOM 419 O ALA A 28 -0.245 12.772 7.099 1.00 0.65 O ATOM 420 CB ALA A 28 -2.903 10.856 6.148 1.00 0.81 C ATOM 0 H ALA A 28 -1.695 9.735 4.309 1.00 0.60 H new ATOM 0 HA ALA A 28 -1.698 12.352 5.128 1.00 0.63 H new ATOM 0 HB1 ALA A 28 -3.328 11.562 6.861 1.00 0.81 H new ATOM 0 HB2 ALA A 28 -3.590 10.728 5.311 1.00 0.81 H new ATOM 0 HB3 ALA A 28 -2.745 9.895 6.639 1.00 0.81 H new ATOM 426 N ALA A 29 -0.185 10.574 7.425 1.00 0.60 N ATOM 427 CA ALA A 29 0.757 10.685 8.585 1.00 0.64 C ATOM 428 C ALA A 29 2.050 11.403 8.178 1.00 0.54 C ATOM 429 O ALA A 29 2.405 12.399 8.772 1.00 0.60 O ATOM 430 CB ALA A 29 1.076 9.271 9.103 1.00 0.76 C ATOM 0 H ALA A 29 -0.461 9.622 7.183 1.00 0.60 H new ATOM 0 HA ALA A 29 0.285 11.273 9.372 1.00 0.64 H new ATOM 0 HB1 ALA A 29 1.761 9.339 9.948 1.00 0.76 H new ATOM 0 HB2 ALA A 29 0.154 8.784 9.421 1.00 0.76 H new ATOM 0 HB3 ALA A 29 1.538 8.688 8.307 1.00 0.76 H new ATOM 436 N THR A 30 2.720 10.880 7.181 1.00 0.44 N ATOM 437 CA THR A 30 4.000 11.496 6.683 1.00 0.39 C ATOM 438 C THR A 30 3.830 13.010 6.568 1.00 0.32 C ATOM 439 O THR A 30 4.620 13.777 7.086 1.00 0.40 O ATOM 440 CB THR A 30 4.349 10.901 5.300 1.00 0.33 C ATOM 441 OG1 THR A 30 4.444 9.504 5.528 1.00 0.46 O ATOM 442 CG2 THR A 30 5.770 11.304 4.858 1.00 0.49 C ATOM 0 H THR A 30 2.433 10.039 6.680 1.00 0.44 H new ATOM 0 HA THR A 30 4.807 11.280 7.384 1.00 0.39 H new ATOM 0 HB THR A 30 3.616 11.226 4.561 1.00 0.33 H new ATOM 0 HG1 THR A 30 3.549 9.106 5.495 1.00 0.46 H new ATOM 0 HG21 THR A 30 5.984 10.869 3.882 1.00 0.49 H new ATOM 0 HG22 THR A 30 5.837 12.390 4.794 1.00 0.49 H new ATOM 0 HG23 THR A 30 6.495 10.938 5.585 1.00 0.49 H new ATOM 450 N ALA A 31 2.783 13.379 5.876 1.00 0.27 N ATOM 451 CA ALA A 31 2.474 14.825 5.676 1.00 0.25 C ATOM 452 C ALA A 31 2.446 15.504 7.037 1.00 0.26 C ATOM 453 O ALA A 31 3.191 16.436 7.252 1.00 0.29 O ATOM 454 CB ALA A 31 1.100 14.981 5.000 1.00 0.29 C ATOM 0 H ALA A 31 2.124 12.735 5.438 1.00 0.27 H new ATOM 0 HA ALA A 31 3.234 15.280 5.040 1.00 0.25 H new ATOM 0 HB1 ALA A 31 0.883 16.040 4.858 1.00 0.29 H new ATOM 0 HB2 ALA A 31 1.112 14.480 4.032 1.00 0.29 H new ATOM 0 HB3 ALA A 31 0.331 14.534 5.631 1.00 0.29 H new ATOM 460 N GLU A 32 1.592 15.007 7.902 1.00 0.30 N ATOM 461 CA GLU A 32 1.464 15.577 9.274 1.00 0.33 C ATOM 462 C GLU A 32 2.831 15.829 9.903 1.00 0.31 C ATOM 463 O GLU A 32 3.080 16.903 10.399 1.00 0.41 O ATOM 464 CB GLU A 32 0.683 14.614 10.190 1.00 0.36 C ATOM 465 CG GLU A 32 0.415 15.346 11.532 1.00 0.42 C ATOM 466 CD GLU A 32 -0.521 14.509 12.421 1.00 0.47 C ATOM 467 OE1 GLU A 32 -0.074 13.453 12.842 1.00 0.63 O ATOM 468 OE2 GLU A 32 -1.630 14.976 12.626 1.00 0.69 O ATOM 0 H GLU A 32 0.972 14.220 7.709 1.00 0.30 H new ATOM 0 HA GLU A 32 0.930 16.522 9.177 1.00 0.33 H new ATOM 0 HB2 GLU A 32 -0.256 14.319 9.722 1.00 0.36 H new ATOM 0 HB3 GLU A 32 1.254 13.702 10.360 1.00 0.36 H new ATOM 0 HG2 GLU A 32 1.357 15.524 12.051 1.00 0.42 H new ATOM 0 HG3 GLU A 32 -0.032 16.321 11.339 1.00 0.42 H new ATOM 475 N LYS A 33 3.678 14.835 9.852 1.00 0.31 N ATOM 476 CA LYS A 33 5.040 14.983 10.447 1.00 0.32 C ATOM 477 C LYS A 33 5.901 16.067 9.801 1.00 0.26 C ATOM 478 O LYS A 33 6.411 16.912 10.513 1.00 0.31 O ATOM 479 CB LYS A 33 5.774 13.618 10.360 1.00 0.42 C ATOM 480 CG LYS A 33 4.956 12.511 11.077 1.00 0.55 C ATOM 481 CD LYS A 33 4.781 12.819 12.591 1.00 0.96 C ATOM 482 CE LYS A 33 3.781 11.829 13.212 1.00 1.08 C ATOM 483 NZ LYS A 33 2.453 11.946 12.535 1.00 1.36 N ATOM 0 H LYS A 33 3.487 13.929 9.425 1.00 0.31 H new ATOM 0 HA LYS A 33 4.893 15.299 11.480 1.00 0.32 H new ATOM 0 HB2 LYS A 33 5.926 13.347 9.315 1.00 0.42 H new ATOM 0 HB3 LYS A 33 6.761 13.700 10.815 1.00 0.42 H new ATOM 0 HG2 LYS A 33 3.976 12.420 10.608 1.00 0.55 H new ATOM 0 HG3 LYS A 33 5.458 11.551 10.956 1.00 0.55 H new ATOM 0 HD2 LYS A 33 5.742 12.746 13.100 1.00 0.96 H new ATOM 0 HD3 LYS A 33 4.426 13.841 12.725 1.00 0.96 H new ATOM 0 HE2 LYS A 33 4.158 10.811 13.116 1.00 1.08 H new ATOM 0 HE3 LYS A 33 3.673 12.030 14.278 1.00 1.08 H new ATOM 0 HZ1 LYS A 33 1.697 11.926 13.249 1.00 1.36 H new ATOM 0 HZ2 LYS A 33 2.409 12.842 12.009 1.00 1.36 H new ATOM 0 HZ3 LYS A 33 2.328 11.151 11.876 1.00 1.36 H new ATOM 497 N VAL A 34 6.047 16.055 8.499 1.00 0.24 N ATOM 498 CA VAL A 34 6.899 17.122 7.871 1.00 0.25 C ATOM 499 C VAL A 34 6.267 18.491 8.124 1.00 0.19 C ATOM 500 O VAL A 34 6.934 19.405 8.571 1.00 0.32 O ATOM 501 CB VAL A 34 7.021 16.833 6.349 1.00 0.38 C ATOM 502 CG1 VAL A 34 7.991 17.860 5.711 1.00 0.46 C ATOM 503 CG2 VAL A 34 7.607 15.417 6.137 1.00 0.57 C ATOM 0 H VAL A 34 5.631 15.379 7.859 1.00 0.24 H new ATOM 0 HA VAL A 34 7.897 17.123 8.309 1.00 0.25 H new ATOM 0 HB VAL A 34 6.035 16.904 5.890 1.00 0.38 H new ATOM 0 HG11 VAL A 34 8.080 17.661 4.643 1.00 0.46 H new ATOM 0 HG12 VAL A 34 7.604 18.868 5.862 1.00 0.46 H new ATOM 0 HG13 VAL A 34 8.972 17.774 6.179 1.00 0.46 H new ATOM 0 HG21 VAL A 34 7.692 15.215 5.069 1.00 0.57 H new ATOM 0 HG22 VAL A 34 8.593 15.359 6.597 1.00 0.57 H new ATOM 0 HG23 VAL A 34 6.949 14.679 6.595 1.00 0.57 H new ATOM 513 N PHE A 35 4.996 18.598 7.843 1.00 0.18 N ATOM 514 CA PHE A 35 4.288 19.888 8.059 1.00 0.21 C ATOM 515 C PHE A 35 4.461 20.319 9.527 1.00 0.21 C ATOM 516 O PHE A 35 4.761 21.465 9.794 1.00 0.29 O ATOM 517 CB PHE A 35 2.794 19.699 7.705 1.00 0.24 C ATOM 518 CG PHE A 35 2.509 19.889 6.194 1.00 0.26 C ATOM 519 CD1 PHE A 35 3.081 20.933 5.478 1.00 0.29 C ATOM 520 CD2 PHE A 35 1.646 19.034 5.532 1.00 0.30 C ATOM 521 CE1 PHE A 35 2.796 21.118 4.142 1.00 0.32 C ATOM 522 CE2 PHE A 35 1.364 19.220 4.192 1.00 0.34 C ATOM 523 CZ PHE A 35 1.937 20.263 3.494 1.00 0.33 C ATOM 0 H PHE A 35 4.418 17.844 7.472 1.00 0.18 H new ATOM 0 HA PHE A 35 4.703 20.669 7.422 1.00 0.21 H new ATOM 0 HB2 PHE A 35 2.476 18.701 8.008 1.00 0.24 H new ATOM 0 HB3 PHE A 35 2.197 20.410 8.275 1.00 0.24 H new ATOM 0 HD1 PHE A 35 3.759 21.610 5.976 1.00 0.29 H new ATOM 0 HD2 PHE A 35 1.189 18.215 6.067 1.00 0.30 H new ATOM 0 HE1 PHE A 35 3.249 21.937 3.603 1.00 0.32 H new ATOM 0 HE2 PHE A 35 0.690 18.544 3.687 1.00 0.34 H new ATOM 0 HZ PHE A 35 1.712 20.406 2.447 1.00 0.33 H new ATOM 533 N LYS A 36 4.274 19.401 10.446 1.00 0.21 N ATOM 534 CA LYS A 36 4.425 19.721 11.897 1.00 0.24 C ATOM 535 C LYS A 36 5.829 20.285 12.137 1.00 0.22 C ATOM 536 O LYS A 36 5.941 21.374 12.658 1.00 0.28 O ATOM 537 CB LYS A 36 4.200 18.430 12.716 1.00 0.29 C ATOM 538 CG LYS A 36 4.308 18.731 14.225 1.00 0.34 C ATOM 539 CD LYS A 36 3.988 17.444 15.020 1.00 0.36 C ATOM 540 CE LYS A 36 4.070 17.725 16.533 1.00 0.75 C ATOM 541 NZ LYS A 36 3.066 18.759 16.931 1.00 1.10 N ATOM 0 H LYS A 36 4.020 18.433 10.247 1.00 0.21 H new ATOM 0 HA LYS A 36 3.693 20.466 12.208 1.00 0.24 H new ATOM 0 HB2 LYS A 36 3.218 18.014 12.490 1.00 0.29 H new ATOM 0 HB3 LYS A 36 4.937 17.678 12.434 1.00 0.29 H new ATOM 0 HG2 LYS A 36 5.310 19.084 14.468 1.00 0.34 H new ATOM 0 HG3 LYS A 36 3.615 19.526 14.501 1.00 0.34 H new ATOM 0 HD2 LYS A 36 2.992 17.086 14.762 1.00 0.36 H new ATOM 0 HD3 LYS A 36 4.690 16.656 14.750 1.00 0.36 H new ATOM 0 HE2 LYS A 36 3.892 16.805 17.089 1.00 0.75 H new ATOM 0 HE3 LYS A 36 5.073 18.065 16.791 1.00 0.75 H new ATOM 0 HZ1 LYS A 36 2.942 18.743 17.963 1.00 1.10 H new ATOM 0 HZ2 LYS A 36 3.400 19.699 16.637 1.00 1.10 H new ATOM 0 HZ3 LYS A 36 2.156 18.555 16.470 1.00 1.10 H new ATOM 555 N GLN A 37 6.851 19.551 11.759 1.00 0.21 N ATOM 556 CA GLN A 37 8.261 20.029 11.950 1.00 0.22 C ATOM 557 C GLN A 37 8.351 21.498 11.509 1.00 0.21 C ATOM 558 O GLN A 37 8.821 22.342 12.243 1.00 0.27 O ATOM 559 CB GLN A 37 9.199 19.144 11.102 1.00 0.23 C ATOM 560 CG GLN A 37 10.671 19.555 11.334 1.00 0.38 C ATOM 561 CD GLN A 37 11.582 18.702 10.441 1.00 0.50 C ATOM 562 OE1 GLN A 37 11.638 17.493 10.558 1.00 0.72 O ATOM 563 NE2 GLN A 37 12.311 19.295 9.536 1.00 0.75 N ATOM 0 H GLN A 37 6.768 18.633 11.322 1.00 0.21 H new ATOM 0 HA GLN A 37 8.558 19.959 12.997 1.00 0.22 H new ATOM 0 HB2 GLN A 37 9.060 18.096 11.366 1.00 0.23 H new ATOM 0 HB3 GLN A 37 8.948 19.242 10.046 1.00 0.23 H new ATOM 0 HG2 GLN A 37 10.806 20.612 11.106 1.00 0.38 H new ATOM 0 HG3 GLN A 37 10.938 19.418 12.382 1.00 0.38 H new ATOM 0 HE21 GLN A 37 12.270 20.309 9.432 1.00 0.75 H new ATOM 0 HE22 GLN A 37 12.922 18.745 8.933 1.00 0.75 H new ATOM 572 N TYR A 38 7.883 21.746 10.311 1.00 0.19 N ATOM 573 CA TYR A 38 7.901 23.133 9.752 1.00 0.23 C ATOM 574 C TYR A 38 7.200 24.112 10.709 1.00 0.26 C ATOM 575 O TYR A 38 7.803 25.068 11.151 1.00 0.34 O ATOM 576 CB TYR A 38 7.202 23.110 8.357 1.00 0.27 C ATOM 577 CG TYR A 38 6.854 24.543 7.900 1.00 0.31 C ATOM 578 CD1 TYR A 38 7.756 25.306 7.183 1.00 0.46 C ATOM 579 CD2 TYR A 38 5.623 25.088 8.220 1.00 0.36 C ATOM 580 CE1 TYR A 38 7.431 26.592 6.795 1.00 0.53 C ATOM 581 CE2 TYR A 38 5.300 26.371 7.834 1.00 0.44 C ATOM 582 CZ TYR A 38 6.200 27.132 7.120 1.00 0.48 C ATOM 583 OH TYR A 38 5.870 28.418 6.744 1.00 0.61 O ATOM 0 H TYR A 38 7.486 21.040 9.691 1.00 0.19 H new ATOM 0 HA TYR A 38 8.929 23.476 9.637 1.00 0.23 H new ATOM 0 HB2 TYR A 38 7.856 22.638 7.624 1.00 0.27 H new ATOM 0 HB3 TYR A 38 6.294 22.509 8.409 1.00 0.27 H new ATOM 0 HD1 TYR A 38 8.721 24.895 6.924 1.00 0.46 H new ATOM 0 HD2 TYR A 38 4.908 24.502 8.778 1.00 0.36 H new ATOM 0 HE1 TYR A 38 8.143 27.179 6.234 1.00 0.53 H new ATOM 0 HE2 TYR A 38 4.336 26.783 8.093 1.00 0.44 H new ATOM 0 HH TYR A 38 4.966 28.628 7.057 1.00 0.61 H new ATOM 593 N ALA A 39 5.954 23.851 11.010 1.00 0.23 N ATOM 594 CA ALA A 39 5.193 24.753 11.935 1.00 0.30 C ATOM 595 C ALA A 39 5.911 24.965 13.264 1.00 0.35 C ATOM 596 O ALA A 39 5.863 26.046 13.810 1.00 0.47 O ATOM 597 CB ALA A 39 3.811 24.160 12.195 1.00 0.38 C ATOM 0 H ALA A 39 5.428 23.052 10.656 1.00 0.23 H new ATOM 0 HA ALA A 39 5.110 25.725 11.450 1.00 0.30 H new ATOM 0 HB1 ALA A 39 3.255 24.814 12.867 1.00 0.38 H new ATOM 0 HB2 ALA A 39 3.272 24.066 11.252 1.00 0.38 H new ATOM 0 HB3 ALA A 39 3.917 23.176 12.651 1.00 0.38 H new ATOM 603 N ASN A 40 6.544 23.930 13.749 1.00 0.32 N ATOM 604 CA ASN A 40 7.286 24.027 15.042 1.00 0.36 C ATOM 605 C ASN A 40 8.437 25.021 14.839 1.00 0.35 C ATOM 606 O ASN A 40 8.531 26.001 15.551 1.00 0.41 O ATOM 607 CB ASN A 40 7.814 22.615 15.411 1.00 0.38 C ATOM 608 CG ASN A 40 6.659 21.623 15.646 1.00 0.46 C ATOM 609 OD1 ASN A 40 6.884 20.455 15.889 1.00 0.65 O ATOM 610 ND2 ASN A 40 5.415 22.018 15.587 1.00 0.53 N ATOM 0 H ASN A 40 6.580 23.014 13.302 1.00 0.32 H new ATOM 0 HA ASN A 40 6.651 24.377 15.856 1.00 0.36 H new ATOM 0 HB2 ASN A 40 8.456 22.245 14.611 1.00 0.38 H new ATOM 0 HB3 ASN A 40 8.429 22.679 16.309 1.00 0.38 H new ATOM 0 HD21 ASN A 40 4.660 21.350 15.743 1.00 0.53 H new ATOM 0 HD22 ASN A 40 5.199 22.994 15.385 1.00 0.53 H new ATOM 617 N ASP A 41 9.266 24.719 13.870 1.00 0.33 N ATOM 618 CA ASP A 41 10.445 25.572 13.515 1.00 0.35 C ATOM 619 C ASP A 41 10.003 27.043 13.469 1.00 0.34 C ATOM 620 O ASP A 41 10.584 27.907 14.095 1.00 0.43 O ATOM 621 CB ASP A 41 10.966 25.112 12.146 1.00 0.37 C ATOM 622 CG ASP A 41 12.271 25.808 11.694 1.00 0.48 C ATOM 623 OD1 ASP A 41 12.798 26.631 12.428 1.00 0.54 O ATOM 624 OD2 ASP A 41 12.679 25.460 10.599 1.00 0.62 O ATOM 0 H ASP A 41 9.170 23.886 13.290 1.00 0.33 H new ATOM 0 HA ASP A 41 11.240 25.477 14.255 1.00 0.35 H new ATOM 0 HB2 ASP A 41 11.135 24.036 12.178 1.00 0.37 H new ATOM 0 HB3 ASP A 41 10.194 25.292 11.398 1.00 0.37 H new ATOM 629 N ASN A 42 8.961 27.238 12.702 1.00 0.34 N ATOM 630 CA ASN A 42 8.344 28.579 12.498 1.00 0.41 C ATOM 631 C ASN A 42 7.952 29.196 13.857 1.00 0.45 C ATOM 632 O ASN A 42 8.415 30.268 14.198 1.00 0.57 O ATOM 633 CB ASN A 42 7.132 28.357 11.572 1.00 0.39 C ATOM 634 CG ASN A 42 6.476 29.662 11.099 1.00 0.47 C ATOM 635 OD1 ASN A 42 5.598 29.630 10.261 1.00 0.55 O ATOM 636 ND2 ASN A 42 6.850 30.816 11.584 1.00 0.60 N ATOM 0 H ASN A 42 8.496 26.489 12.189 1.00 0.34 H new ATOM 0 HA ASN A 42 9.033 29.288 12.039 1.00 0.41 H new ATOM 0 HB2 ASN A 42 7.450 27.783 10.702 1.00 0.39 H new ATOM 0 HB3 ASN A 42 6.389 27.756 12.096 1.00 0.39 H new ATOM 0 HD21 ASN A 42 6.406 31.674 11.258 1.00 0.60 H new ATOM 0 HD22 ASN A 42 7.586 30.859 12.289 1.00 0.60 H new ATOM 643 N GLY A 43 7.113 28.497 14.582 1.00 0.43 N ATOM 644 CA GLY A 43 6.639 28.961 15.920 1.00 0.49 C ATOM 645 C GLY A 43 5.151 29.343 15.878 1.00 0.45 C ATOM 646 O GLY A 43 4.782 30.376 16.400 1.00 0.48 O ATOM 0 H GLY A 43 6.727 27.599 14.291 1.00 0.43 H new ATOM 0 HA2 GLY A 43 6.795 28.174 16.658 1.00 0.49 H new ATOM 0 HA3 GLY A 43 7.229 29.820 16.241 1.00 0.49 H new ATOM 650 N VAL A 44 4.350 28.506 15.259 1.00 0.44 N ATOM 651 CA VAL A 44 2.874 28.786 15.164 1.00 0.43 C ATOM 652 C VAL A 44 2.036 27.613 15.731 1.00 0.51 C ATOM 653 O VAL A 44 2.517 26.502 15.832 1.00 0.65 O ATOM 654 CB VAL A 44 2.558 29.063 13.657 1.00 0.44 C ATOM 655 CG1 VAL A 44 2.812 27.806 12.786 1.00 0.61 C ATOM 656 CG2 VAL A 44 1.085 29.499 13.492 1.00 0.46 C ATOM 0 H VAL A 44 4.652 27.639 14.814 1.00 0.44 H new ATOM 0 HA VAL A 44 2.605 29.653 15.768 1.00 0.43 H new ATOM 0 HB VAL A 44 3.222 29.861 13.324 1.00 0.44 H new ATOM 0 HG11 VAL A 44 2.583 28.032 11.745 1.00 0.61 H new ATOM 0 HG12 VAL A 44 3.857 27.509 12.871 1.00 0.61 H new ATOM 0 HG13 VAL A 44 2.175 26.991 13.129 1.00 0.61 H new ATOM 0 HG21 VAL A 44 0.878 29.689 12.439 1.00 0.46 H new ATOM 0 HG22 VAL A 44 0.429 28.708 13.854 1.00 0.46 H new ATOM 0 HG23 VAL A 44 0.908 30.408 14.066 1.00 0.46 H new ATOM 666 N ASP A 45 0.804 27.909 16.082 1.00 0.50 N ATOM 667 CA ASP A 45 -0.147 26.891 16.654 1.00 0.60 C ATOM 668 C ASP A 45 -1.494 26.819 15.902 1.00 0.46 C ATOM 669 O ASP A 45 -1.711 27.508 14.923 1.00 0.52 O ATOM 670 CB ASP A 45 -0.392 27.242 18.148 1.00 0.86 C ATOM 671 CG ASP A 45 -0.910 28.685 18.305 1.00 0.92 C ATOM 672 OD1 ASP A 45 -2.031 28.916 17.875 1.00 1.40 O ATOM 673 OD2 ASP A 45 -0.155 29.477 18.846 1.00 1.29 O ATOM 0 H ASP A 45 0.404 28.843 15.993 1.00 0.50 H new ATOM 0 HA ASP A 45 0.311 25.908 16.545 1.00 0.60 H new ATOM 0 HB2 ASP A 45 -1.114 26.545 18.574 1.00 0.86 H new ATOM 0 HB3 ASP A 45 0.535 27.123 18.709 1.00 0.86 H new ATOM 678 N GLY A 46 -2.348 25.968 16.417 1.00 0.47 N ATOM 679 CA GLY A 46 -3.716 25.743 15.848 1.00 0.44 C ATOM 680 C GLY A 46 -4.035 24.246 15.674 1.00 0.37 C ATOM 681 O GLY A 46 -3.122 23.444 15.677 1.00 0.43 O ATOM 0 H GLY A 46 -2.145 25.399 17.239 1.00 0.47 H new ATOM 0 HA2 GLY A 46 -4.459 26.197 16.503 1.00 0.44 H new ATOM 0 HA3 GLY A 46 -3.793 26.244 14.883 1.00 0.44 H new ATOM 685 N GLU A 47 -5.313 23.927 15.537 1.00 0.36 N ATOM 686 CA GLU A 47 -5.810 22.506 15.352 1.00 0.36 C ATOM 687 C GLU A 47 -4.883 21.931 14.303 1.00 0.31 C ATOM 688 O GLU A 47 -5.023 22.254 13.144 1.00 0.30 O ATOM 689 CB GLU A 47 -7.282 22.520 14.852 1.00 0.46 C ATOM 690 CG GLU A 47 -7.821 21.093 14.542 1.00 0.54 C ATOM 691 CD GLU A 47 -7.700 20.155 15.758 1.00 0.69 C ATOM 692 OE1 GLU A 47 -6.597 19.678 15.976 1.00 0.64 O ATOM 693 OE2 GLU A 47 -8.718 19.969 16.405 1.00 1.02 O ATOM 0 H GLU A 47 -6.061 24.620 15.546 1.00 0.36 H new ATOM 0 HA GLU A 47 -5.803 21.922 16.273 1.00 0.36 H new ATOM 0 HB2 GLU A 47 -7.914 22.987 15.607 1.00 0.46 H new ATOM 0 HB3 GLU A 47 -7.351 23.134 13.954 1.00 0.46 H new ATOM 0 HG2 GLU A 47 -8.865 21.158 14.237 1.00 0.54 H new ATOM 0 HG3 GLU A 47 -7.269 20.671 13.702 1.00 0.54 H new ATOM 700 N TRP A 48 -3.997 21.079 14.726 1.00 0.36 N ATOM 701 CA TRP A 48 -3.019 20.498 13.766 1.00 0.35 C ATOM 702 C TRP A 48 -3.447 19.120 13.250 1.00 0.34 C ATOM 703 O TRP A 48 -2.975 18.081 13.671 1.00 0.43 O ATOM 704 CB TRP A 48 -1.742 20.461 14.534 1.00 0.38 C ATOM 705 CG TRP A 48 -0.457 20.870 13.799 1.00 0.37 C ATOM 706 CD1 TRP A 48 0.646 21.119 14.533 1.00 0.44 C ATOM 707 CD2 TRP A 48 -0.178 21.084 12.489 1.00 0.37 C ATOM 708 NE1 TRP A 48 1.546 21.475 13.645 1.00 0.45 N ATOM 709 CE2 TRP A 48 1.142 21.486 12.390 1.00 0.40 C ATOM 710 CE3 TRP A 48 -0.915 20.994 11.329 1.00 0.37 C ATOM 711 CZ2 TRP A 48 1.703 21.791 11.174 1.00 0.44 C ATOM 712 CZ3 TRP A 48 -0.356 21.300 10.116 1.00 0.43 C ATOM 713 CH2 TRP A 48 0.952 21.700 10.036 1.00 0.45 C ATOM 0 H TRP A 48 -3.906 20.759 15.690 1.00 0.36 H new ATOM 0 HA TRP A 48 -2.931 21.089 12.854 1.00 0.35 H new ATOM 0 HB2 TRP A 48 -1.853 21.111 15.402 1.00 0.38 H new ATOM 0 HB3 TRP A 48 -1.606 19.447 14.910 1.00 0.38 H new ATOM 0 HD1 TRP A 48 0.763 21.043 15.604 1.00 0.44 H new ATOM 0 HE1 TRP A 48 2.498 21.727 13.910 1.00 0.45 H new ATOM 0 HE3 TRP A 48 -1.947 20.678 11.376 1.00 0.37 H new ATOM 0 HZ2 TRP A 48 2.736 22.102 11.117 1.00 0.44 H new ATOM 0 HZ3 TRP A 48 -0.950 21.225 9.217 1.00 0.43 H new ATOM 0 HH2 TRP A 48 1.388 21.942 9.078 1.00 0.45 H new ATOM 724 N THR A 49 -4.361 19.199 12.326 1.00 0.31 N ATOM 725 CA THR A 49 -4.921 17.959 11.690 1.00 0.32 C ATOM 726 C THR A 49 -5.036 18.155 10.186 1.00 0.32 C ATOM 727 O THR A 49 -4.536 19.127 9.672 1.00 0.35 O ATOM 728 CB THR A 49 -6.308 17.636 12.274 1.00 0.40 C ATOM 729 OG1 THR A 49 -6.286 18.058 13.632 1.00 0.43 O ATOM 730 CG2 THR A 49 -6.388 16.114 12.422 1.00 0.48 C ATOM 0 H THR A 49 -4.752 20.074 11.976 1.00 0.31 H new ATOM 0 HA THR A 49 -4.247 17.128 11.897 1.00 0.32 H new ATOM 0 HB THR A 49 -7.094 18.079 11.663 1.00 0.40 H new ATOM 0 HG1 THR A 49 -7.154 17.872 14.046 1.00 0.43 H new ATOM 0 HG21 THR A 49 -7.359 15.839 12.834 1.00 0.48 H new ATOM 0 HG22 THR A 49 -6.263 15.646 11.445 1.00 0.48 H new ATOM 0 HG23 THR A 49 -5.599 15.772 13.092 1.00 0.48 H new ATOM 738 N TYR A 50 -5.687 17.241 9.517 1.00 0.35 N ATOM 739 CA TYR A 50 -5.850 17.334 8.033 1.00 0.34 C ATOM 740 C TYR A 50 -7.276 17.535 7.479 1.00 0.42 C ATOM 741 O TYR A 50 -8.270 17.377 8.162 1.00 0.54 O ATOM 742 CB TYR A 50 -5.147 16.043 7.514 1.00 0.40 C ATOM 743 CG TYR A 50 -6.029 14.994 6.821 1.00 0.54 C ATOM 744 CD1 TYR A 50 -6.317 15.061 5.472 1.00 0.54 C ATOM 745 CD2 TYR A 50 -6.536 13.946 7.565 1.00 0.80 C ATOM 746 CE1 TYR A 50 -7.098 14.090 4.876 1.00 0.71 C ATOM 747 CE2 TYR A 50 -7.316 12.976 6.972 1.00 0.98 C ATOM 748 CZ TYR A 50 -7.603 13.039 5.622 1.00 0.91 C ATOM 749 OH TYR A 50 -8.376 12.065 5.018 1.00 1.12 O ATOM 0 H TYR A 50 -6.120 16.421 9.941 1.00 0.35 H new ATOM 0 HA TYR A 50 -5.406 18.260 7.667 1.00 0.34 H new ATOM 0 HB2 TYR A 50 -4.365 16.342 6.816 1.00 0.40 H new ATOM 0 HB3 TYR A 50 -4.653 15.564 8.360 1.00 0.40 H new ATOM 0 HD1 TYR A 50 -5.930 15.877 4.880 1.00 0.54 H new ATOM 0 HD2 TYR A 50 -6.319 13.886 8.621 1.00 0.80 H new ATOM 0 HE1 TYR A 50 -7.316 14.151 3.820 1.00 0.71 H new ATOM 0 HE2 TYR A 50 -7.705 12.162 7.566 1.00 0.98 H new ATOM 0 HH TYR A 50 -8.647 11.401 5.686 1.00 1.12 H new ATOM 759 N ASP A 51 -7.266 17.882 6.215 1.00 0.40 N ATOM 760 CA ASP A 51 -8.465 18.163 5.366 1.00 0.50 C ATOM 761 C ASP A 51 -8.575 17.136 4.252 1.00 0.57 C ATOM 762 O ASP A 51 -7.647 16.936 3.491 1.00 0.56 O ATOM 763 CB ASP A 51 -8.310 19.590 4.798 1.00 0.46 C ATOM 764 CG ASP A 51 -9.238 19.856 3.595 1.00 0.54 C ATOM 765 OD1 ASP A 51 -8.867 19.458 2.499 1.00 0.52 O ATOM 766 OD2 ASP A 51 -10.275 20.446 3.849 1.00 0.72 O ATOM 0 H ASP A 51 -6.394 17.989 5.698 1.00 0.40 H new ATOM 0 HA ASP A 51 -9.380 18.096 5.955 1.00 0.50 H new ATOM 0 HB2 ASP A 51 -8.524 20.315 5.584 1.00 0.46 H new ATOM 0 HB3 ASP A 51 -7.275 19.745 4.494 1.00 0.46 H new ATOM 829 N THR A 56 -5.637 18.709 1.842 1.00 0.39 N ATOM 830 CA THR A 56 -4.824 19.784 2.506 1.00 0.28 C ATOM 831 C THR A 56 -4.588 19.428 3.972 1.00 0.27 C ATOM 832 O THR A 56 -5.155 18.479 4.470 1.00 0.34 O ATOM 833 CB THR A 56 -5.624 21.094 2.334 1.00 0.33 C ATOM 834 OG1 THR A 56 -5.553 21.349 0.941 1.00 0.39 O ATOM 835 CG2 THR A 56 -4.967 22.328 2.953 1.00 0.49 C ATOM 0 HA THR A 56 -3.835 19.894 2.061 1.00 0.28 H new ATOM 0 HB THR A 56 -6.604 20.958 2.792 1.00 0.33 H new ATOM 0 HG1 THR A 56 -6.385 21.058 0.512 1.00 0.39 H new ATOM 0 HG21 THR A 56 -5.599 23.200 2.784 1.00 0.49 H new ATOM 0 HG22 THR A 56 -4.841 22.174 4.025 1.00 0.49 H new ATOM 0 HG23 THR A 56 -3.993 22.491 2.493 1.00 0.49 H new ATOM 843 N PHE A 57 -3.750 20.194 4.622 1.00 0.27 N ATOM 844 CA PHE A 57 -3.451 19.934 6.058 1.00 0.29 C ATOM 845 C PHE A 57 -3.709 21.275 6.755 1.00 0.27 C ATOM 846 O PHE A 57 -3.681 22.309 6.120 1.00 0.32 O ATOM 847 CB PHE A 57 -1.995 19.483 6.184 1.00 0.34 C ATOM 848 CG PHE A 57 -1.947 18.356 7.229 1.00 0.33 C ATOM 849 CD1 PHE A 57 -2.012 18.624 8.577 1.00 0.42 C ATOM 850 CD2 PHE A 57 -1.873 17.037 6.806 1.00 0.36 C ATOM 851 CE1 PHE A 57 -2.012 17.599 9.500 1.00 0.47 C ATOM 852 CE2 PHE A 57 -1.875 16.009 7.728 1.00 0.42 C ATOM 853 CZ PHE A 57 -1.947 16.292 9.075 1.00 0.45 C ATOM 0 H PHE A 57 -3.259 20.991 4.216 1.00 0.27 H new ATOM 0 HA PHE A 57 -4.059 19.147 6.504 1.00 0.29 H new ATOM 0 HB2 PHE A 57 -1.619 19.131 5.224 1.00 0.34 H new ATOM 0 HB3 PHE A 57 -1.361 20.316 6.489 1.00 0.34 H new ATOM 0 HD1 PHE A 57 -2.064 19.648 8.916 1.00 0.42 H new ATOM 0 HD2 PHE A 57 -1.814 16.813 5.751 1.00 0.36 H new ATOM 0 HE1 PHE A 57 -2.063 17.822 10.555 1.00 0.47 H new ATOM 0 HE2 PHE A 57 -1.820 14.984 7.394 1.00 0.42 H new ATOM 0 HZ PHE A 57 -1.952 15.488 9.796 1.00 0.45 H new ATOM 863 N THR A 58 -3.954 21.258 8.034 1.00 0.28 N ATOM 864 CA THR A 58 -4.223 22.539 8.765 1.00 0.28 C ATOM 865 C THR A 58 -3.801 22.583 10.228 1.00 0.29 C ATOM 866 O THR A 58 -3.888 21.599 10.925 1.00 0.33 O ATOM 867 CB THR A 58 -5.731 22.855 8.777 1.00 0.33 C ATOM 868 OG1 THR A 58 -6.401 21.700 8.279 1.00 0.71 O ATOM 869 CG2 THR A 58 -6.115 23.995 7.811 1.00 0.58 C ATOM 0 H THR A 58 -3.981 20.416 8.610 1.00 0.28 H new ATOM 0 HA THR A 58 -3.619 23.256 8.209 1.00 0.28 H new ATOM 0 HB THR A 58 -6.000 23.141 9.794 1.00 0.33 H new ATOM 0 HG1 THR A 58 -7.368 21.860 8.272 1.00 0.71 H new ATOM 0 HG21 THR A 58 -7.189 24.171 7.865 1.00 0.58 H new ATOM 0 HG22 THR A 58 -5.584 24.904 8.092 1.00 0.58 H new ATOM 0 HG23 THR A 58 -5.843 23.716 6.793 1.00 0.58 H new ATOM 877 N VAL A 59 -3.376 23.755 10.608 1.00 0.32 N ATOM 878 CA VAL A 59 -2.919 24.083 11.991 1.00 0.31 C ATOM 879 C VAL A 59 -3.806 25.312 12.251 1.00 0.31 C ATOM 880 O VAL A 59 -3.410 26.460 12.239 1.00 0.46 O ATOM 881 CB VAL A 59 -1.427 24.341 11.893 1.00 0.34 C ATOM 882 CG1 VAL A 59 -1.066 25.400 10.891 1.00 0.39 C ATOM 883 CG2 VAL A 59 -0.827 24.624 13.280 1.00 0.44 C ATOM 0 H VAL A 59 -3.324 24.551 9.972 1.00 0.32 H new ATOM 0 HA VAL A 59 -3.017 23.351 12.793 1.00 0.31 H new ATOM 0 HB VAL A 59 -0.977 23.424 11.511 1.00 0.34 H new ATOM 0 HG11 VAL A 59 0.016 25.532 10.874 1.00 0.39 H new ATOM 0 HG12 VAL A 59 -1.410 25.097 9.902 1.00 0.39 H new ATOM 0 HG13 VAL A 59 -1.542 26.341 11.168 1.00 0.39 H new ATOM 0 HG21 VAL A 59 0.243 24.806 13.183 1.00 0.44 H new ATOM 0 HG22 VAL A 59 -1.307 25.503 13.712 1.00 0.44 H new ATOM 0 HG23 VAL A 59 -0.992 23.765 13.930 1.00 0.44 H new ATOM 893 N THR A 60 -5.040 24.958 12.474 1.00 0.31 N ATOM 894 CA THR A 60 -6.140 25.961 12.735 1.00 0.39 C ATOM 895 C THR A 60 -6.933 25.995 14.079 1.00 0.50 C ATOM 896 O THR A 60 -7.992 25.404 14.152 1.00 0.65 O ATOM 897 CB THR A 60 -7.143 25.802 11.542 1.00 0.52 C ATOM 898 OG1 THR A 60 -6.384 26.069 10.369 1.00 0.56 O ATOM 899 CG2 THR A 60 -8.306 26.841 11.553 1.00 0.66 C ATOM 0 H THR A 60 -5.353 23.987 12.489 1.00 0.31 H new ATOM 0 HA THR A 60 -5.605 26.906 12.828 1.00 0.39 H new ATOM 0 HB THR A 60 -7.588 24.809 11.600 1.00 0.52 H new ATOM 0 HG1 THR A 60 -6.960 25.984 9.580 1.00 0.56 H new ATOM 0 HG21 THR A 60 -8.958 26.667 10.697 1.00 0.66 H new ATOM 0 HG22 THR A 60 -8.880 26.735 12.474 1.00 0.66 H new ATOM 0 HG23 THR A 60 -7.894 27.849 11.496 1.00 0.66 H new