USER MOD reduce.3.24.130724 H: found=0, std=0, add=328, rem=0, adj=14 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 Single : A 6 THR OG1 : rot 38:sc= 0.282 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot -135:sc= 0.225 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 ASN : amide:sc= -0.702 K(o=-0.7,f=-1.9) 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 144:sc= 1.27 USER MOD Single : A 30 THR OG1 : rot -120:sc= -0.0225 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 LYS NZ :NH3+ -143:sc= 0.858 (180deg=-0.731!) USER MOD Single : A 37 GLN : amide:sc= -5.12! K(o=-5.1!,f=-2.2) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 ASN : amide:sc= -2.08! K(o=-2.1!,f=-0.84) USER MOD Single : A 42 ASN : amide:sc= -1.68 K(o=-1.7,f=0) USER MOD Single : A 49 THR OG1 : rot 180:sc= -0.0957 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 THR OG1 : rot 26:sc= 0.0743 USER MOD Single : A 58 THR OG1 : rot -150:sc= 0 USER MOD Single : A 60 THR OG1 : rot 133:sc= 0.178 USER MOD ----------------------------------------------------------------- ATOM 76 N THR A 6 3.525 11.641 -3.120 1.00 0.47 N ATOM 77 CA THR A 6 2.208 12.355 -3.073 1.00 0.49 C ATOM 78 C THR A 6 2.446 13.815 -2.675 1.00 0.41 C ATOM 79 O THR A 6 3.371 14.105 -1.945 1.00 0.60 O ATOM 80 CB THR A 6 1.310 11.663 -2.030 1.00 0.63 C ATOM 81 OG1 THR A 6 1.223 10.304 -2.445 1.00 0.76 O ATOM 82 CG2 THR A 6 -0.138 12.203 -2.078 1.00 0.79 C ATOM 0 HA THR A 6 1.722 12.325 -4.048 1.00 0.49 H new ATOM 0 HB THR A 6 1.723 11.819 -1.034 1.00 0.63 H new ATOM 0 HG1 THR A 6 2.089 10.014 -2.800 1.00 0.76 H new ATOM 0 HG21 THR A 6 -0.742 11.692 -1.329 1.00 0.79 H new ATOM 0 HG22 THR A 6 -0.134 13.273 -1.872 1.00 0.79 H new ATOM 0 HG23 THR A 6 -0.560 12.025 -3.067 1.00 0.79 H new ATOM 90 N THR A 7 1.599 14.690 -3.151 1.00 0.30 N ATOM 91 CA THR A 7 1.740 16.141 -2.819 1.00 0.35 C ATOM 92 C THR A 7 0.498 16.529 -2.017 1.00 0.38 C ATOM 93 O THR A 7 -0.609 16.169 -2.370 1.00 0.62 O ATOM 94 CB THR A 7 1.827 16.955 -4.124 1.00 0.45 C ATOM 95 OG1 THR A 7 3.005 16.467 -4.751 1.00 0.50 O ATOM 96 CG2 THR A 7 2.138 18.443 -3.845 1.00 0.65 C ATOM 0 H THR A 7 0.812 14.462 -3.758 1.00 0.30 H new ATOM 0 HA THR A 7 2.642 16.341 -2.241 1.00 0.35 H new ATOM 0 HB THR A 7 0.896 16.868 -4.684 1.00 0.45 H new ATOM 0 HG1 THR A 7 3.140 16.934 -5.602 1.00 0.50 H new ATOM 0 HG21 THR A 7 2.192 18.986 -4.788 1.00 0.65 H new ATOM 0 HG22 THR A 7 1.349 18.870 -3.225 1.00 0.65 H new ATOM 0 HG23 THR A 7 3.092 18.524 -3.325 1.00 0.65 H new ATOM 104 N TYR A 8 0.739 17.260 -0.962 1.00 0.25 N ATOM 105 CA TYR A 8 -0.362 17.724 -0.064 1.00 0.29 C ATOM 106 C TYR A 8 -0.220 19.233 0.079 1.00 0.26 C ATOM 107 O TYR A 8 0.823 19.789 -0.206 1.00 0.27 O ATOM 108 CB TYR A 8 -0.197 17.069 1.274 1.00 0.36 C ATOM 109 CG TYR A 8 -1.509 16.755 2.005 1.00 0.40 C ATOM 110 CD1 TYR A 8 -2.171 15.576 1.713 1.00 0.51 C ATOM 111 CD2 TYR A 8 -2.040 17.596 2.957 1.00 0.41 C ATOM 112 CE1 TYR A 8 -3.339 15.243 2.363 1.00 0.58 C ATOM 113 CE2 TYR A 8 -3.207 17.261 3.605 1.00 0.46 C ATOM 114 CZ TYR A 8 -3.866 16.087 3.317 1.00 0.52 C ATOM 115 OH TYR A 8 -5.036 15.767 3.976 1.00 0.62 O ATOM 0 H TYR A 8 1.671 17.562 -0.678 1.00 0.25 H new ATOM 0 HA TYR A 8 -1.343 17.470 -0.466 1.00 0.29 H new ATOM 0 HB2 TYR A 8 0.360 16.141 1.142 1.00 0.36 H new ATOM 0 HB3 TYR A 8 0.409 17.717 1.907 1.00 0.36 H new ATOM 0 HD1 TYR A 8 -1.767 14.908 0.966 1.00 0.51 H new ATOM 0 HD2 TYR A 8 -1.539 18.522 3.196 1.00 0.41 H new ATOM 0 HE1 TYR A 8 -3.843 14.318 2.125 1.00 0.58 H new ATOM 0 HE2 TYR A 8 -3.612 17.929 4.351 1.00 0.46 H new ATOM 0 HH TYR A 8 -5.619 16.554 4.009 1.00 0.62 H new ATOM 125 N LYS A 9 -1.279 19.837 0.538 1.00 0.27 N ATOM 126 CA LYS A 9 -1.276 21.324 0.727 1.00 0.25 C ATOM 127 C LYS A 9 -1.566 21.684 2.185 1.00 0.25 C ATOM 128 O LYS A 9 -2.271 20.963 2.859 1.00 0.36 O ATOM 129 CB LYS A 9 -2.345 21.915 -0.213 1.00 0.29 C ATOM 130 CG LYS A 9 -2.451 23.452 -0.053 1.00 0.38 C ATOM 131 CD LYS A 9 -3.481 23.979 -1.067 1.00 0.43 C ATOM 132 CE LYS A 9 -3.660 25.493 -0.879 1.00 0.67 C ATOM 133 NZ LYS A 9 -4.659 26.002 -1.859 1.00 0.72 N ATOM 0 H LYS A 9 -2.150 19.370 0.792 1.00 0.27 H new ATOM 0 HA LYS A 9 -0.296 21.737 0.487 1.00 0.25 H new ATOM 0 HB2 LYS A 9 -2.098 21.671 -1.246 1.00 0.29 H new ATOM 0 HB3 LYS A 9 -3.311 21.458 -0.000 1.00 0.29 H new ATOM 0 HG2 LYS A 9 -2.755 23.707 0.962 1.00 0.38 H new ATOM 0 HG3 LYS A 9 -1.480 23.918 -0.222 1.00 0.38 H new ATOM 0 HD2 LYS A 9 -3.149 23.765 -2.083 1.00 0.43 H new ATOM 0 HD3 LYS A 9 -4.435 23.470 -0.930 1.00 0.43 H new ATOM 0 HE2 LYS A 9 -3.991 25.707 0.137 1.00 0.67 H new ATOM 0 HE3 LYS A 9 -2.706 26.002 -1.018 1.00 0.67 H new ATOM 0 HZ1 LYS A 9 -4.780 27.027 -1.731 1.00 0.72 H new ATOM 0 HZ2 LYS A 9 -4.326 25.810 -2.825 1.00 0.72 H new ATOM 0 HZ3 LYS A 9 -5.570 25.524 -1.706 1.00 0.72 H new ATOM 147 N LEU A 10 -1.000 22.782 2.619 1.00 0.30 N ATOM 148 CA LEU A 10 -1.187 23.280 4.021 1.00 0.31 C ATOM 149 C LEU A 10 -1.495 24.782 4.088 1.00 0.31 C ATOM 150 O LEU A 10 -0.830 25.552 3.432 1.00 0.46 O ATOM 151 CB LEU A 10 0.107 23.009 4.829 1.00 0.33 C ATOM 152 CG LEU A 10 0.224 23.879 6.131 1.00 0.38 C ATOM 153 CD1 LEU A 10 -0.865 23.491 7.133 1.00 0.39 C ATOM 154 CD2 LEU A 10 1.617 23.723 6.764 1.00 0.46 C ATOM 0 H LEU A 10 -0.398 23.372 2.044 1.00 0.30 H new ATOM 0 HA LEU A 10 -2.043 22.748 4.438 1.00 0.31 H new ATOM 0 HB2 LEU A 10 0.142 21.954 5.102 1.00 0.33 H new ATOM 0 HB3 LEU A 10 0.971 23.203 4.193 1.00 0.33 H new ATOM 0 HG LEU A 10 0.087 24.925 5.858 1.00 0.38 H new ATOM 0 HD11 LEU A 10 -0.769 24.103 8.030 1.00 0.39 H new ATOM 0 HD12 LEU A 10 -1.846 23.653 6.686 1.00 0.39 H new ATOM 0 HD13 LEU A 10 -0.757 22.439 7.399 1.00 0.39 H new ATOM 0 HD21 LEU A 10 1.678 24.334 7.665 1.00 0.46 H new ATOM 0 HD22 LEU A 10 1.784 22.677 7.023 1.00 0.46 H new ATOM 0 HD23 LEU A 10 2.378 24.047 6.054 1.00 0.46 H new ATOM 166 N VAL A 11 -2.473 25.141 4.879 1.00 0.21 N ATOM 167 CA VAL A 11 -2.866 26.574 5.055 1.00 0.23 C ATOM 168 C VAL A 11 -2.720 26.835 6.568 1.00 0.21 C ATOM 169 O VAL A 11 -2.958 25.958 7.374 1.00 0.26 O ATOM 170 CB VAL A 11 -4.331 26.804 4.661 1.00 0.26 C ATOM 171 CG1 VAL A 11 -4.613 28.323 4.578 1.00 0.39 C ATOM 172 CG2 VAL A 11 -4.625 26.163 3.285 1.00 0.39 C ATOM 0 H VAL A 11 -3.031 24.484 5.425 1.00 0.21 H new ATOM 0 HA VAL A 11 -2.254 27.228 4.434 1.00 0.23 H new ATOM 0 HB VAL A 11 -4.971 26.346 5.415 1.00 0.26 H new ATOM 0 HG11 VAL A 11 -5.654 28.485 4.298 1.00 0.39 H new ATOM 0 HG12 VAL A 11 -4.422 28.782 5.548 1.00 0.39 H new ATOM 0 HG13 VAL A 11 -3.962 28.774 3.829 1.00 0.39 H new ATOM 0 HG21 VAL A 11 -5.668 26.334 3.019 1.00 0.39 H new ATOM 0 HG22 VAL A 11 -3.980 26.611 2.530 1.00 0.39 H new ATOM 0 HG23 VAL A 11 -4.435 25.091 3.335 1.00 0.39 H new ATOM 182 N ILE A 12 -2.343 28.031 6.921 1.00 0.21 N ATOM 183 CA ILE A 12 -2.177 28.373 8.375 1.00 0.22 C ATOM 184 C ILE A 12 -3.198 29.469 8.697 1.00 0.24 C ATOM 185 O ILE A 12 -3.373 30.364 7.897 1.00 0.39 O ATOM 186 CB ILE A 12 -0.732 28.896 8.618 1.00 0.32 C ATOM 187 CG1 ILE A 12 0.273 27.755 8.213 1.00 0.42 C ATOM 188 CG2 ILE A 12 -0.567 29.351 10.101 1.00 0.37 C ATOM 189 CD1 ILE A 12 1.610 27.813 8.984 1.00 0.50 C ATOM 0 H ILE A 12 -2.141 28.791 6.272 1.00 0.21 H new ATOM 0 HA ILE A 12 -2.338 27.502 9.010 1.00 0.22 H new ATOM 0 HB ILE A 12 -0.522 29.773 8.006 1.00 0.32 H new ATOM 0 HG12 ILE A 12 -0.197 26.788 8.389 1.00 0.42 H new ATOM 0 HG13 ILE A 12 0.475 27.822 7.144 1.00 0.42 H new ATOM 0 HG21 ILE A 12 0.448 29.715 10.259 1.00 0.37 H new ATOM 0 HG22 ILE A 12 -1.277 30.149 10.318 1.00 0.37 H new ATOM 0 HG23 ILE A 12 -0.757 28.507 10.764 1.00 0.37 H new ATOM 0 HD11 ILE A 12 2.255 26.998 8.656 1.00 0.50 H new ATOM 0 HD12 ILE A 12 2.101 28.766 8.789 1.00 0.50 H new ATOM 0 HD13 ILE A 12 1.418 27.716 10.053 1.00 0.50 H new ATOM 201 N ASN A 13 -3.849 29.377 9.831 1.00 0.23 N ATOM 202 CA ASN A 13 -4.858 30.412 10.214 1.00 0.29 C ATOM 203 C ASN A 13 -4.713 30.701 11.713 1.00 0.26 C ATOM 204 O ASN A 13 -5.673 30.672 12.458 1.00 0.31 O ATOM 205 CB ASN A 13 -6.276 29.871 9.882 1.00 0.38 C ATOM 206 CG ASN A 13 -6.386 29.512 8.392 1.00 0.52 C ATOM 207 OD1 ASN A 13 -5.829 28.536 7.926 1.00 0.58 O ATOM 208 ND2 ASN A 13 -7.091 30.280 7.608 1.00 0.76 N ATOM 0 H ASN A 13 -3.724 28.626 10.510 1.00 0.23 H new ATOM 0 HA ASN A 13 -4.702 31.339 9.662 1.00 0.29 H new ATOM 0 HB2 ASN A 13 -6.486 28.991 10.490 1.00 0.38 H new ATOM 0 HB3 ASN A 13 -7.025 30.620 10.137 1.00 0.38 H new ATOM 0 HD21 ASN A 13 -7.171 30.060 6.615 1.00 0.76 H new ATOM 0 HD22 ASN A 13 -7.562 31.101 7.988 1.00 0.76 H new ATOM 299 N GLY A 19 -1.671 32.386 5.237 1.00 0.35 N ATOM 300 CA GLY A 19 -1.337 32.032 3.823 1.00 0.41 C ATOM 301 C GLY A 19 -1.196 30.523 3.718 1.00 0.33 C ATOM 302 O GLY A 19 -1.497 29.816 4.663 1.00 0.37 O ATOM 0 HA2 GLY A 19 -2.118 32.386 3.150 1.00 0.41 H new ATOM 0 HA3 GLY A 19 -0.411 32.520 3.520 1.00 0.41 H new ATOM 306 N GLU A 20 -0.750 30.077 2.572 1.00 0.29 N ATOM 307 CA GLU A 20 -0.570 28.613 2.371 1.00 0.30 C ATOM 308 C GLU A 20 0.817 28.284 1.810 1.00 0.29 C ATOM 309 O GLU A 20 1.516 29.109 1.255 1.00 0.39 O ATOM 310 CB GLU A 20 -1.691 28.103 1.414 1.00 0.36 C ATOM 311 CG GLU A 20 -1.541 28.608 -0.051 1.00 0.38 C ATOM 312 CD GLU A 20 -0.346 27.937 -0.771 1.00 0.51 C ATOM 313 OE1 GLU A 20 -0.270 26.718 -0.712 1.00 0.69 O ATOM 314 OE2 GLU A 20 0.429 28.685 -1.345 1.00 0.79 O ATOM 0 H GLU A 20 -0.505 30.661 1.773 1.00 0.29 H new ATOM 0 HA GLU A 20 -0.645 28.109 3.335 1.00 0.30 H new ATOM 0 HB2 GLU A 20 -1.689 27.013 1.415 1.00 0.36 H new ATOM 0 HB3 GLU A 20 -2.659 28.421 1.801 1.00 0.36 H new ATOM 0 HG2 GLU A 20 -2.459 28.403 -0.602 1.00 0.38 H new ATOM 0 HG3 GLU A 20 -1.404 29.689 -0.050 1.00 0.38 H new ATOM 321 N THR A 21 1.133 27.039 2.012 1.00 0.29 N ATOM 322 CA THR A 21 2.408 26.394 1.585 1.00 0.32 C ATOM 323 C THR A 21 2.044 24.948 1.216 1.00 0.29 C ATOM 324 O THR A 21 0.933 24.520 1.456 1.00 0.36 O ATOM 325 CB THR A 21 3.420 26.410 2.761 1.00 0.44 C ATOM 326 OG1 THR A 21 2.719 25.860 3.871 1.00 0.48 O ATOM 327 CG2 THR A 21 3.781 27.841 3.209 1.00 0.58 C ATOM 0 H THR A 21 0.508 26.393 2.494 1.00 0.29 H new ATOM 0 HA THR A 21 2.867 26.915 0.745 1.00 0.32 H new ATOM 0 HB THR A 21 4.323 25.884 2.451 1.00 0.44 H new ATOM 0 HG1 THR A 21 3.309 25.840 4.653 1.00 0.48 H new ATOM 0 HG21 THR A 21 4.492 27.796 4.034 1.00 0.58 H new ATOM 0 HG22 THR A 21 4.228 28.382 2.375 1.00 0.58 H new ATOM 0 HG23 THR A 21 2.879 28.358 3.535 1.00 0.58 H new ATOM 335 N THR A 22 2.966 24.225 0.638 1.00 0.31 N ATOM 336 CA THR A 22 2.672 22.799 0.260 1.00 0.29 C ATOM 337 C THR A 22 3.857 21.901 0.643 1.00 0.31 C ATOM 338 O THR A 22 4.926 22.384 0.968 1.00 0.45 O ATOM 339 CB THR A 22 2.435 22.674 -1.267 1.00 0.38 C ATOM 340 OG1 THR A 22 3.655 23.082 -1.871 1.00 0.46 O ATOM 341 CG2 THR A 22 1.389 23.685 -1.772 1.00 0.40 C ATOM 0 H THR A 22 3.905 24.551 0.410 1.00 0.31 H new ATOM 0 HA THR A 22 1.774 22.488 0.794 1.00 0.29 H new ATOM 0 HB THR A 22 2.106 21.660 -1.497 1.00 0.38 H new ATOM 0 HG1 THR A 22 3.573 23.024 -2.846 1.00 0.46 H new ATOM 0 HG21 THR A 22 1.254 23.563 -2.847 1.00 0.40 H new ATOM 0 HG22 THR A 22 0.440 23.511 -1.265 1.00 0.40 H new ATOM 0 HG23 THR A 22 1.732 24.698 -1.563 1.00 0.40 H new ATOM 349 N THR A 23 3.622 20.615 0.591 1.00 0.31 N ATOM 350 CA THR A 23 4.678 19.611 0.929 1.00 0.35 C ATOM 351 C THR A 23 4.590 18.394 0.016 1.00 0.29 C ATOM 352 O THR A 23 3.539 18.069 -0.499 1.00 0.36 O ATOM 353 CB THR A 23 4.508 19.174 2.408 1.00 0.46 C ATOM 354 OG1 THR A 23 4.998 20.270 3.171 1.00 0.64 O ATOM 355 CG2 THR A 23 5.404 17.990 2.826 1.00 0.51 C ATOM 0 H THR A 23 2.725 20.210 0.323 1.00 0.31 H new ATOM 0 HA THR A 23 5.656 20.069 0.785 1.00 0.35 H new ATOM 0 HB THR A 23 3.467 18.888 2.555 1.00 0.46 H new ATOM 0 HG1 THR A 23 4.464 20.366 3.987 1.00 0.64 H new ATOM 0 HG21 THR A 23 5.223 17.749 3.873 1.00 0.51 H new ATOM 0 HG22 THR A 23 5.172 17.122 2.208 1.00 0.51 H new ATOM 0 HG23 THR A 23 6.451 18.261 2.692 1.00 0.51 H new ATOM 363 N GLU A 24 5.726 17.768 -0.130 1.00 0.32 N ATOM 364 CA GLU A 24 5.870 16.550 -0.973 1.00 0.36 C ATOM 365 C GLU A 24 6.174 15.498 0.098 1.00 0.43 C ATOM 366 O GLU A 24 7.163 15.581 0.802 1.00 0.81 O ATOM 367 CB GLU A 24 7.042 16.754 -1.963 1.00 0.51 C ATOM 368 CG GLU A 24 6.718 17.908 -2.969 1.00 0.67 C ATOM 369 CD GLU A 24 6.589 19.285 -2.273 1.00 0.76 C ATOM 370 OE1 GLU A 24 7.551 19.650 -1.617 1.00 0.84 O ATOM 371 OE2 GLU A 24 5.546 19.904 -2.425 1.00 0.85 O ATOM 0 H GLU A 24 6.592 18.065 0.319 1.00 0.32 H new ATOM 0 HA GLU A 24 5.015 16.288 -1.596 1.00 0.36 H new ATOM 0 HB2 GLU A 24 7.953 16.989 -1.413 1.00 0.51 H new ATOM 0 HB3 GLU A 24 7.229 15.830 -2.509 1.00 0.51 H new ATOM 0 HG2 GLU A 24 7.503 17.958 -3.724 1.00 0.67 H new ATOM 0 HG3 GLU A 24 5.789 17.680 -3.491 1.00 0.67 H new ATOM 378 N ALA A 25 5.292 14.540 0.176 1.00 0.34 N ATOM 379 CA ALA A 25 5.397 13.427 1.166 1.00 0.49 C ATOM 380 C ALA A 25 5.271 12.067 0.485 1.00 0.44 C ATOM 381 O ALA A 25 5.154 11.965 -0.718 1.00 0.43 O ATOM 382 CB ALA A 25 4.278 13.638 2.195 1.00 0.71 C ATOM 0 H ALA A 25 4.472 14.480 -0.428 1.00 0.34 H new ATOM 0 HA ALA A 25 6.373 13.436 1.651 1.00 0.49 H new ATOM 0 HB1 ALA A 25 4.316 12.845 2.942 1.00 0.71 H new ATOM 0 HB2 ALA A 25 4.411 14.603 2.684 1.00 0.71 H new ATOM 0 HB3 ALA A 25 3.312 13.616 1.691 1.00 0.71 H new ATOM 388 N VAL A 26 5.291 11.054 1.307 1.00 0.51 N ATOM 389 CA VAL A 26 5.178 9.652 0.816 1.00 0.55 C ATOM 390 C VAL A 26 3.716 9.270 1.064 1.00 0.56 C ATOM 391 O VAL A 26 2.967 9.066 0.127 1.00 0.65 O ATOM 392 CB VAL A 26 6.175 8.784 1.634 1.00 0.63 C ATOM 393 CG1 VAL A 26 5.972 7.278 1.374 1.00 0.79 C ATOM 394 CG2 VAL A 26 7.622 9.198 1.282 1.00 0.66 C ATOM 0 H VAL A 26 5.383 11.142 2.319 1.00 0.51 H new ATOM 0 HA VAL A 26 5.424 9.514 -0.237 1.00 0.55 H new ATOM 0 HB VAL A 26 5.988 8.957 2.694 1.00 0.63 H new ATOM 0 HG11 VAL A 26 6.688 6.707 1.965 1.00 0.79 H new ATOM 0 HG12 VAL A 26 4.959 6.993 1.658 1.00 0.79 H new ATOM 0 HG13 VAL A 26 6.125 7.068 0.315 1.00 0.79 H new ATOM 0 HG21 VAL A 26 8.324 8.591 1.854 1.00 0.66 H new ATOM 0 HG22 VAL A 26 7.795 9.046 0.217 1.00 0.66 H new ATOM 0 HG23 VAL A 26 7.769 10.250 1.527 1.00 0.66 H new ATOM 404 N ASP A 27 3.379 9.204 2.327 1.00 0.55 N ATOM 405 CA ASP A 27 1.993 8.846 2.764 1.00 0.62 C ATOM 406 C ASP A 27 1.399 9.918 3.704 1.00 0.58 C ATOM 407 O ASP A 27 2.052 10.876 4.071 1.00 0.54 O ATOM 408 CB ASP A 27 2.067 7.467 3.463 1.00 0.68 C ATOM 409 CG ASP A 27 3.168 7.477 4.542 1.00 0.63 C ATOM 410 OD1 ASP A 27 3.021 8.258 5.464 1.00 0.57 O ATOM 411 OD2 ASP A 27 4.101 6.707 4.382 1.00 0.78 O ATOM 0 H ASP A 27 4.024 9.388 3.095 1.00 0.55 H new ATOM 0 HA ASP A 27 1.330 8.798 1.900 1.00 0.62 H new ATOM 0 HB2 ASP A 27 1.105 7.229 3.917 1.00 0.68 H new ATOM 0 HB3 ASP A 27 2.274 6.689 2.728 1.00 0.68 H new ATOM 416 N ALA A 28 0.155 9.707 4.063 1.00 0.67 N ATOM 417 CA ALA A 28 -0.592 10.637 4.972 1.00 0.69 C ATOM 418 C ALA A 28 0.252 11.083 6.179 1.00 0.62 C ATOM 419 O ALA A 28 0.425 12.259 6.436 1.00 0.66 O ATOM 420 CB ALA A 28 -1.865 9.915 5.446 1.00 0.84 C ATOM 0 H ALA A 28 -0.391 8.903 3.754 1.00 0.67 H new ATOM 0 HA ALA A 28 -0.840 11.544 4.420 1.00 0.69 H new ATOM 0 HB1 ALA A 28 -2.429 10.570 6.110 1.00 0.84 H new ATOM 0 HB2 ALA A 28 -2.479 9.657 4.583 1.00 0.84 H new ATOM 0 HB3 ALA A 28 -1.590 9.006 5.981 1.00 0.84 H new ATOM 426 N ALA A 29 0.762 10.106 6.887 1.00 0.59 N ATOM 427 CA ALA A 29 1.605 10.400 8.090 1.00 0.54 C ATOM 428 C ALA A 29 2.793 11.294 7.716 1.00 0.40 C ATOM 429 O ALA A 29 2.991 12.326 8.321 1.00 0.43 O ATOM 430 CB ALA A 29 2.110 9.076 8.688 1.00 0.62 C ATOM 0 H ALA A 29 0.631 9.115 6.684 1.00 0.59 H new ATOM 0 HA ALA A 29 1.001 10.930 8.826 1.00 0.54 H new ATOM 0 HB1 ALA A 29 2.724 9.283 9.564 1.00 0.62 H new ATOM 0 HB2 ALA A 29 1.259 8.460 8.979 1.00 0.62 H new ATOM 0 HB3 ALA A 29 2.705 8.545 7.945 1.00 0.62 H new ATOM 436 N THR A 30 3.556 10.873 6.738 1.00 0.37 N ATOM 437 CA THR A 30 4.747 11.658 6.268 1.00 0.34 C ATOM 438 C THR A 30 4.383 13.147 6.186 1.00 0.33 C ATOM 439 O THR A 30 5.072 13.991 6.724 1.00 0.36 O ATOM 440 CB THR A 30 5.185 11.138 4.872 1.00 0.38 C ATOM 441 OG1 THR A 30 5.431 9.746 5.018 1.00 0.49 O ATOM 442 CG2 THR A 30 6.557 11.717 4.471 1.00 0.49 C ATOM 0 H THR A 30 3.403 10.000 6.233 1.00 0.37 H new ATOM 0 HA THR A 30 5.570 11.534 6.972 1.00 0.34 H new ATOM 0 HB THR A 30 4.418 11.402 4.144 1.00 0.38 H new ATOM 0 HG1 THR A 30 6.363 9.552 4.785 1.00 0.49 H new ATOM 0 HG21 THR A 30 6.840 11.337 3.489 1.00 0.49 H new ATOM 0 HG22 THR A 30 6.496 12.805 4.435 1.00 0.49 H new ATOM 0 HG23 THR A 30 7.306 11.420 5.205 1.00 0.49 H new ATOM 450 N ALA A 31 3.295 13.411 5.502 1.00 0.31 N ATOM 451 CA ALA A 31 2.818 14.825 5.350 1.00 0.33 C ATOM 452 C ALA A 31 2.729 15.477 6.722 1.00 0.33 C ATOM 453 O ALA A 31 3.395 16.462 6.974 1.00 0.38 O ATOM 454 CB ALA A 31 1.417 14.868 4.708 1.00 0.41 C ATOM 0 H ALA A 31 2.716 12.709 5.042 1.00 0.31 H new ATOM 0 HA ALA A 31 3.525 15.355 4.711 1.00 0.33 H new ATOM 0 HB1 ALA A 31 1.094 15.904 4.609 1.00 0.41 H new ATOM 0 HB2 ALA A 31 1.454 14.403 3.723 1.00 0.41 H new ATOM 0 HB3 ALA A 31 0.711 14.327 5.338 1.00 0.41 H new ATOM 460 N GLU A 32 1.901 14.886 7.552 1.00 0.37 N ATOM 461 CA GLU A 32 1.703 15.405 8.936 1.00 0.44 C ATOM 462 C GLU A 32 3.051 15.699 9.601 1.00 0.42 C ATOM 463 O GLU A 32 3.209 16.738 10.197 1.00 0.46 O ATOM 464 CB GLU A 32 0.927 14.370 9.774 1.00 0.54 C ATOM 465 CG GLU A 32 0.671 14.953 11.190 1.00 0.69 C ATOM 466 CD GLU A 32 -0.203 13.984 12.007 1.00 0.86 C ATOM 467 OE1 GLU A 32 0.281 12.892 12.261 1.00 0.91 O ATOM 468 OE2 GLU A 32 -1.307 14.392 12.331 1.00 1.02 O ATOM 0 H GLU A 32 1.350 14.058 7.323 1.00 0.37 H new ATOM 0 HA GLU A 32 1.132 16.332 8.880 1.00 0.44 H new ATOM 0 HB2 GLU A 32 -0.019 14.128 9.290 1.00 0.54 H new ATOM 0 HB3 GLU A 32 1.495 13.442 9.846 1.00 0.54 H new ATOM 0 HG2 GLU A 32 1.619 15.119 11.701 1.00 0.69 H new ATOM 0 HG3 GLU A 32 0.178 15.922 11.110 1.00 0.69 H new ATOM 475 N LYS A 33 3.980 14.786 9.480 1.00 0.39 N ATOM 476 CA LYS A 33 5.328 14.981 10.098 1.00 0.38 C ATOM 477 C LYS A 33 6.089 16.200 9.559 1.00 0.38 C ATOM 478 O LYS A 33 6.506 17.035 10.339 1.00 0.47 O ATOM 479 CB LYS A 33 6.167 13.693 9.865 1.00 0.44 C ATOM 480 CG LYS A 33 7.550 13.809 10.573 1.00 0.49 C ATOM 481 CD LYS A 33 8.335 12.490 10.410 1.00 0.55 C ATOM 482 CE LYS A 33 9.701 12.616 11.117 1.00 0.67 C ATOM 483 NZ LYS A 33 10.424 11.310 11.077 1.00 0.75 N ATOM 0 H LYS A 33 3.863 13.907 8.976 1.00 0.39 H new ATOM 0 HA LYS A 33 5.172 15.172 11.160 1.00 0.38 H new ATOM 0 HB2 LYS A 33 5.628 12.826 10.247 1.00 0.44 H new ATOM 0 HB3 LYS A 33 6.311 13.534 8.796 1.00 0.44 H new ATOM 0 HG2 LYS A 33 8.118 14.636 10.147 1.00 0.49 H new ATOM 0 HG3 LYS A 33 7.409 14.031 11.631 1.00 0.49 H new ATOM 0 HD2 LYS A 33 7.768 11.662 10.835 1.00 0.55 H new ATOM 0 HD3 LYS A 33 8.479 12.268 9.353 1.00 0.55 H new ATOM 0 HE2 LYS A 33 10.300 13.387 10.632 1.00 0.67 H new ATOM 0 HE3 LYS A 33 9.556 12.928 12.151 1.00 0.67 H new ATOM 0 HZ1 LYS A 33 11.342 11.407 11.556 1.00 0.75 H new ATOM 0 HZ2 LYS A 33 9.857 10.584 11.560 1.00 0.75 H new ATOM 0 HZ3 LYS A 33 10.577 11.028 10.088 1.00 0.75 H new ATOM 497 N VAL A 34 6.251 16.300 8.263 1.00 0.35 N ATOM 498 CA VAL A 34 7.001 17.485 7.718 1.00 0.35 C ATOM 499 C VAL A 34 6.278 18.771 8.107 1.00 0.33 C ATOM 500 O VAL A 34 6.883 19.684 8.639 1.00 0.40 O ATOM 501 CB VAL A 34 7.095 17.353 6.173 1.00 0.39 C ATOM 502 CG1 VAL A 34 7.894 18.545 5.591 1.00 0.55 C ATOM 503 CG2 VAL A 34 7.832 16.045 5.808 1.00 0.49 C ATOM 0 H VAL A 34 5.908 15.634 7.570 1.00 0.35 H new ATOM 0 HA VAL A 34 8.008 17.518 8.135 1.00 0.35 H new ATOM 0 HB VAL A 34 6.087 17.344 5.759 1.00 0.39 H new ATOM 0 HG11 VAL A 34 7.956 18.447 4.507 1.00 0.55 H new ATOM 0 HG12 VAL A 34 7.390 19.478 5.842 1.00 0.55 H new ATOM 0 HG13 VAL A 34 8.899 18.550 6.013 1.00 0.55 H new ATOM 0 HG21 VAL A 34 7.897 15.954 4.724 1.00 0.49 H new ATOM 0 HG22 VAL A 34 8.836 16.063 6.231 1.00 0.49 H new ATOM 0 HG23 VAL A 34 7.284 15.194 6.211 1.00 0.49 H new ATOM 513 N PHE A 35 5.001 18.790 7.833 1.00 0.30 N ATOM 514 CA PHE A 35 4.173 19.978 8.161 1.00 0.29 C ATOM 515 C PHE A 35 4.316 20.281 9.659 1.00 0.33 C ATOM 516 O PHE A 35 4.518 21.415 10.031 1.00 0.40 O ATOM 517 CB PHE A 35 2.711 19.652 7.765 1.00 0.25 C ATOM 518 CG PHE A 35 2.385 19.976 6.278 1.00 0.26 C ATOM 519 CD1 PHE A 35 3.005 21.004 5.573 1.00 0.39 C ATOM 520 CD2 PHE A 35 1.419 19.232 5.622 1.00 0.31 C ATOM 521 CE1 PHE A 35 2.668 21.272 4.262 1.00 0.45 C ATOM 522 CE2 PHE A 35 1.083 19.503 4.308 1.00 0.37 C ATOM 523 CZ PHE A 35 1.707 20.524 3.623 1.00 0.40 C ATOM 0 H PHE A 35 4.494 18.023 7.391 1.00 0.30 H new ATOM 0 HA PHE A 35 4.493 20.866 7.616 1.00 0.29 H new ATOM 0 HB2 PHE A 35 2.520 18.595 7.949 1.00 0.25 H new ATOM 0 HB3 PHE A 35 2.034 20.215 8.408 1.00 0.25 H new ATOM 0 HD1 PHE A 35 3.762 21.601 6.060 1.00 0.39 H new ATOM 0 HD2 PHE A 35 0.921 18.428 6.144 1.00 0.31 H new ATOM 0 HE1 PHE A 35 3.162 22.074 3.734 1.00 0.45 H new ATOM 0 HE2 PHE A 35 0.326 18.911 3.815 1.00 0.37 H new ATOM 0 HZ PHE A 35 1.444 20.734 2.597 1.00 0.40 H new ATOM 533 N LYS A 36 4.218 19.271 10.486 1.00 0.36 N ATOM 534 CA LYS A 36 4.347 19.457 11.964 1.00 0.37 C ATOM 535 C LYS A 36 5.677 20.152 12.276 1.00 0.40 C ATOM 536 O LYS A 36 5.669 21.189 12.903 1.00 0.45 O ATOM 537 CB LYS A 36 4.270 18.061 12.639 1.00 0.41 C ATOM 538 CG LYS A 36 4.532 18.140 14.161 1.00 0.56 C ATOM 539 CD LYS A 36 3.446 18.951 14.918 1.00 0.69 C ATOM 540 CE LYS A 36 2.121 18.158 14.933 1.00 0.83 C ATOM 541 NZ LYS A 36 1.105 18.883 15.744 1.00 1.04 N ATOM 0 H LYS A 36 4.051 18.308 10.194 1.00 0.36 H new ATOM 0 HA LYS A 36 3.543 20.084 12.349 1.00 0.37 H new ATOM 0 HB2 LYS A 36 3.286 17.626 12.462 1.00 0.41 H new ATOM 0 HB3 LYS A 36 5.000 17.395 12.179 1.00 0.41 H new ATOM 0 HG2 LYS A 36 4.576 17.131 14.570 1.00 0.56 H new ATOM 0 HG3 LYS A 36 5.506 18.597 14.334 1.00 0.56 H new ATOM 0 HD2 LYS A 36 3.773 19.151 15.938 1.00 0.69 H new ATOM 0 HD3 LYS A 36 3.297 19.917 14.436 1.00 0.69 H new ATOM 0 HE2 LYS A 36 1.757 18.023 13.915 1.00 0.83 H new ATOM 0 HE3 LYS A 36 2.287 17.163 15.347 1.00 0.83 H new ATOM 0 HZ1 LYS A 36 0.526 18.197 16.269 1.00 1.04 H new ATOM 0 HZ2 LYS A 36 1.584 19.517 16.415 1.00 1.04 H new ATOM 0 HZ3 LYS A 36 0.494 19.443 15.115 1.00 1.04 H new ATOM 555 N GLN A 37 6.774 19.577 11.838 1.00 0.42 N ATOM 556 CA GLN A 37 8.120 20.193 12.096 1.00 0.50 C ATOM 557 C GLN A 37 8.050 21.686 11.748 1.00 0.50 C ATOM 558 O GLN A 37 8.410 22.524 12.549 1.00 0.57 O ATOM 559 CB GLN A 37 9.158 19.430 11.224 1.00 0.56 C ATOM 560 CG GLN A 37 10.596 19.989 11.422 1.00 0.64 C ATOM 561 CD GLN A 37 10.863 21.282 10.624 1.00 0.70 C ATOM 562 OE1 GLN A 37 11.820 21.984 10.881 1.00 0.84 O ATOM 563 NE2 GLN A 37 10.069 21.645 9.652 1.00 0.71 N ATOM 0 H GLN A 37 6.796 18.704 11.311 1.00 0.42 H new ATOM 0 HA GLN A 37 8.419 20.114 13.141 1.00 0.50 H new ATOM 0 HB2 GLN A 37 9.141 18.371 11.481 1.00 0.56 H new ATOM 0 HB3 GLN A 37 8.878 19.508 10.173 1.00 0.56 H new ATOM 0 HG2 GLN A 37 10.760 20.184 12.482 1.00 0.64 H new ATOM 0 HG3 GLN A 37 11.318 19.230 11.122 1.00 0.64 H new ATOM 0 HE21 GLN A 37 9.258 21.073 9.415 1.00 0.71 H new ATOM 0 HE22 GLN A 37 10.260 22.500 9.130 1.00 0.71 H new ATOM 572 N TYR A 38 7.585 21.966 10.557 1.00 0.46 N ATOM 573 CA TYR A 38 7.458 23.383 10.090 1.00 0.49 C ATOM 574 C TYR A 38 6.643 24.197 11.115 1.00 0.49 C ATOM 575 O TYR A 38 7.111 25.191 11.631 1.00 0.64 O ATOM 576 CB TYR A 38 6.783 23.339 8.690 1.00 0.47 C ATOM 577 CG TYR A 38 6.296 24.723 8.223 1.00 0.44 C ATOM 578 CD1 TYR A 38 7.145 25.815 8.188 1.00 0.61 C ATOM 579 CD2 TYR A 38 4.983 24.882 7.821 1.00 0.58 C ATOM 580 CE1 TYR A 38 6.685 27.045 7.758 1.00 0.75 C ATOM 581 CE2 TYR A 38 4.526 26.109 7.392 1.00 0.67 C ATOM 582 CZ TYR A 38 5.371 27.198 7.358 1.00 0.70 C ATOM 583 OH TYR A 38 4.900 28.422 6.925 1.00 0.94 O ATOM 0 H TYR A 38 7.284 21.266 9.879 1.00 0.46 H new ATOM 0 HA TYR A 38 8.427 23.876 10.006 1.00 0.49 H new ATOM 0 HB2 TYR A 38 7.491 22.942 7.962 1.00 0.47 H new ATOM 0 HB3 TYR A 38 5.938 22.652 8.720 1.00 0.47 H new ATOM 0 HD1 TYR A 38 8.174 25.705 8.499 1.00 0.61 H new ATOM 0 HD2 TYR A 38 4.310 24.038 7.843 1.00 0.58 H new ATOM 0 HE1 TYR A 38 7.356 27.891 7.734 1.00 0.75 H new ATOM 0 HE2 TYR A 38 3.498 26.219 7.080 1.00 0.67 H new ATOM 0 HH TYR A 38 3.954 28.341 6.683 1.00 0.94 H new ATOM 593 N ALA A 39 5.446 23.751 11.390 1.00 0.41 N ATOM 594 CA ALA A 39 4.567 24.458 12.373 1.00 0.44 C ATOM 595 C ALA A 39 5.251 24.647 13.724 1.00 0.48 C ATOM 596 O ALA A 39 5.008 25.643 14.371 1.00 0.65 O ATOM 597 CB ALA A 39 3.290 23.657 12.558 1.00 0.49 C ATOM 0 H ALA A 39 5.033 22.917 10.971 1.00 0.41 H new ATOM 0 HA ALA A 39 4.347 25.449 11.977 1.00 0.44 H new ATOM 0 HB1 ALA A 39 2.643 24.165 13.273 1.00 0.49 H new ATOM 0 HB2 ALA A 39 2.775 23.568 11.602 1.00 0.49 H new ATOM 0 HB3 ALA A 39 3.535 22.663 12.932 1.00 0.49 H new ATOM 603 N ASN A 40 6.068 23.705 14.122 1.00 0.50 N ATOM 604 CA ASN A 40 6.780 23.829 15.431 1.00 0.53 C ATOM 605 C ASN A 40 7.776 24.978 15.282 1.00 0.60 C ATOM 606 O ASN A 40 7.737 25.918 16.052 1.00 0.70 O ATOM 607 CB ASN A 40 7.520 22.508 15.756 1.00 0.55 C ATOM 608 CG ASN A 40 6.511 21.389 16.028 1.00 0.53 C ATOM 609 OD1 ASN A 40 5.512 21.567 16.697 1.00 0.62 O ATOM 610 ND2 ASN A 40 6.742 20.210 15.528 1.00 0.57 N ATOM 0 H ASN A 40 6.273 22.855 13.597 1.00 0.50 H new ATOM 0 HA ASN A 40 6.083 24.025 16.245 1.00 0.53 H new ATOM 0 HB2 ASN A 40 8.166 22.230 14.923 1.00 0.55 H new ATOM 0 HB3 ASN A 40 8.163 22.647 16.625 1.00 0.55 H new ATOM 0 HD21 ASN A 40 6.088 19.446 15.699 1.00 0.57 H new ATOM 0 HD22 ASN A 40 7.577 20.050 14.965 1.00 0.57 H new ATOM 617 N ASP A 41 8.630 24.851 14.295 1.00 0.61 N ATOM 618 CA ASP A 41 9.672 25.880 13.987 1.00 0.73 C ATOM 619 C ASP A 41 9.038 27.276 14.116 1.00 0.71 C ATOM 620 O ASP A 41 9.540 28.143 14.804 1.00 0.85 O ATOM 621 CB ASP A 41 10.175 25.619 12.563 1.00 0.81 C ATOM 622 CG ASP A 41 11.356 26.537 12.196 1.00 0.97 C ATOM 623 OD1 ASP A 41 11.108 27.725 12.056 1.00 0.94 O ATOM 624 OD2 ASP A 41 12.445 25.999 12.075 1.00 1.22 O ATOM 0 H ASP A 41 8.647 24.046 13.668 1.00 0.61 H new ATOM 0 HA ASP A 41 10.514 25.827 14.677 1.00 0.73 H new ATOM 0 HB2 ASP A 41 10.482 24.577 12.471 1.00 0.81 H new ATOM 0 HB3 ASP A 41 9.360 25.774 11.856 1.00 0.81 H new ATOM 629 N ASN A 42 7.932 27.411 13.427 1.00 0.63 N ATOM 630 CA ASN A 42 7.150 28.686 13.414 1.00 0.68 C ATOM 631 C ASN A 42 6.631 29.038 14.829 1.00 0.73 C ATOM 632 O ASN A 42 6.947 30.090 15.351 1.00 0.90 O ATOM 633 CB ASN A 42 5.984 28.504 12.425 1.00 0.67 C ATOM 634 CG ASN A 42 5.239 29.830 12.206 1.00 0.85 C ATOM 635 OD1 ASN A 42 5.770 30.767 11.644 1.00 0.98 O ATOM 636 ND2 ASN A 42 4.011 29.957 12.627 1.00 1.10 N ATOM 0 H ASN A 42 7.528 26.668 12.857 1.00 0.63 H new ATOM 0 HA ASN A 42 7.785 29.515 13.101 1.00 0.68 H new ATOM 0 HB2 ASN A 42 6.364 28.134 11.473 1.00 0.67 H new ATOM 0 HB3 ASN A 42 5.293 27.752 12.806 1.00 0.67 H new ATOM 0 HD21 ASN A 42 3.510 30.834 12.483 1.00 1.10 H new ATOM 0 HD22 ASN A 42 3.551 29.179 13.101 1.00 1.10 H new ATOM 643 N GLY A 43 5.853 28.149 15.401 1.00 0.67 N ATOM 644 CA GLY A 43 5.268 28.337 16.769 1.00 0.75 C ATOM 645 C GLY A 43 3.733 28.408 16.696 1.00 0.67 C ATOM 646 O GLY A 43 3.130 29.251 17.330 1.00 0.82 O ATOM 0 H GLY A 43 5.590 27.268 14.959 1.00 0.67 H new ATOM 0 HA2 GLY A 43 5.569 27.513 17.416 1.00 0.75 H new ATOM 0 HA3 GLY A 43 5.659 29.251 17.215 1.00 0.75 H new ATOM 650 N VAL A 44 3.155 27.518 15.926 1.00 0.51 N ATOM 651 CA VAL A 44 1.661 27.469 15.761 1.00 0.48 C ATOM 652 C VAL A 44 1.128 26.018 15.878 1.00 0.43 C ATOM 653 O VAL A 44 0.854 25.362 14.893 1.00 0.55 O ATOM 654 CB VAL A 44 1.351 28.145 14.369 1.00 0.54 C ATOM 655 CG1 VAL A 44 2.028 27.415 13.177 1.00 0.57 C ATOM 656 CG2 VAL A 44 -0.174 28.233 14.132 1.00 0.59 C ATOM 0 H VAL A 44 3.661 26.810 15.394 1.00 0.51 H new ATOM 0 HA VAL A 44 1.145 28.010 16.554 1.00 0.48 H new ATOM 0 HB VAL A 44 1.774 29.149 14.415 1.00 0.54 H new ATOM 0 HG11 VAL A 44 1.778 27.926 12.248 1.00 0.57 H new ATOM 0 HG12 VAL A 44 3.109 27.420 13.314 1.00 0.57 H new ATOM 0 HG13 VAL A 44 1.673 26.386 13.132 1.00 0.57 H new ATOM 0 HG21 VAL A 44 -0.366 28.702 13.167 1.00 0.59 H new ATOM 0 HG22 VAL A 44 -0.602 27.231 14.140 1.00 0.59 H new ATOM 0 HG23 VAL A 44 -0.631 28.829 14.922 1.00 0.59 H new ATOM 666 N ASP A 45 0.997 25.543 17.094 1.00 0.46 N ATOM 667 CA ASP A 45 0.494 24.145 17.333 1.00 0.44 C ATOM 668 C ASP A 45 -0.706 24.046 18.316 1.00 0.38 C ATOM 669 O ASP A 45 -0.544 23.636 19.450 1.00 0.47 O ATOM 670 CB ASP A 45 1.713 23.327 17.830 1.00 0.55 C ATOM 671 CG ASP A 45 2.767 23.254 16.702 1.00 0.57 C ATOM 672 OD1 ASP A 45 2.609 22.381 15.865 1.00 0.68 O ATOM 673 OD2 ASP A 45 3.665 24.080 16.737 1.00 0.63 O ATOM 0 H ASP A 45 1.218 26.066 17.941 1.00 0.46 H new ATOM 0 HA ASP A 45 0.086 23.750 16.403 1.00 0.44 H new ATOM 0 HB2 ASP A 45 2.143 23.794 18.716 1.00 0.55 H new ATOM 0 HB3 ASP A 45 1.400 22.323 18.118 1.00 0.55 H new ATOM 678 N GLY A 46 -1.876 24.429 17.850 1.00 0.36 N ATOM 679 CA GLY A 46 -3.128 24.384 18.688 1.00 0.40 C ATOM 680 C GLY A 46 -4.117 23.351 18.104 1.00 0.41 C ATOM 681 O GLY A 46 -4.468 22.395 18.768 1.00 0.52 O ATOM 0 H GLY A 46 -2.020 24.779 16.903 1.00 0.36 H new ATOM 0 HA2 GLY A 46 -2.878 24.120 19.716 1.00 0.40 H new ATOM 0 HA3 GLY A 46 -3.593 25.370 18.716 1.00 0.40 H new ATOM 685 N GLU A 47 -4.530 23.586 16.881 1.00 0.38 N ATOM 686 CA GLU A 47 -5.492 22.683 16.147 1.00 0.45 C ATOM 687 C GLU A 47 -4.605 22.361 14.946 1.00 0.45 C ATOM 688 O GLU A 47 -4.280 23.263 14.209 1.00 0.66 O ATOM 689 CB GLU A 47 -6.744 23.481 15.730 1.00 0.58 C ATOM 690 CG GLU A 47 -7.748 22.626 14.923 1.00 0.88 C ATOM 691 CD GLU A 47 -8.796 23.557 14.265 1.00 1.44 C ATOM 692 OE1 GLU A 47 -8.351 24.423 13.518 1.00 1.68 O ATOM 693 OE2 GLU A 47 -9.968 23.354 14.544 1.00 2.03 O ATOM 0 H GLU A 47 -4.231 24.396 16.337 1.00 0.38 H new ATOM 0 HA GLU A 47 -5.879 21.821 16.691 1.00 0.45 H new ATOM 0 HB2 GLU A 47 -7.237 23.870 16.621 1.00 0.58 H new ATOM 0 HB3 GLU A 47 -6.441 24.341 15.132 1.00 0.58 H new ATOM 0 HG2 GLU A 47 -7.223 22.052 14.159 1.00 0.88 H new ATOM 0 HG3 GLU A 47 -8.242 21.908 15.578 1.00 0.88 H new ATOM 700 N TRP A 48 -4.223 21.128 14.767 1.00 0.56 N ATOM 701 CA TRP A 48 -3.336 20.786 13.604 1.00 0.47 C ATOM 702 C TRP A 48 -3.847 19.521 12.892 1.00 0.48 C ATOM 703 O TRP A 48 -3.409 18.423 13.180 1.00 0.60 O ATOM 704 CB TRP A 48 -2.009 20.631 14.232 1.00 0.51 C ATOM 705 CG TRP A 48 -0.777 20.988 13.401 1.00 0.38 C ATOM 706 CD1 TRP A 48 0.386 21.164 14.050 1.00 0.41 C ATOM 707 CD2 TRP A 48 -0.583 21.168 12.072 1.00 0.34 C ATOM 708 NE1 TRP A 48 1.241 21.437 13.097 1.00 0.41 N ATOM 709 CE2 TRP A 48 0.754 21.464 11.872 1.00 0.35 C ATOM 710 CE3 TRP A 48 -1.414 21.120 10.972 1.00 0.38 C ATOM 711 CZ2 TRP A 48 1.246 21.700 10.615 1.00 0.43 C ATOM 712 CZ3 TRP A 48 -0.919 21.360 9.713 1.00 0.40 C ATOM 713 CH2 TRP A 48 0.408 21.648 9.536 1.00 0.43 C ATOM 0 H TRP A 48 -4.480 20.343 15.366 1.00 0.56 H new ATOM 0 HA TRP A 48 -3.311 21.536 12.814 1.00 0.47 H new ATOM 0 HB2 TRP A 48 -1.993 21.243 15.134 1.00 0.51 H new ATOM 0 HB3 TRP A 48 -1.909 19.593 14.549 1.00 0.51 H new ATOM 0 HD1 TRP A 48 0.572 21.096 15.112 1.00 0.41 H new ATOM 0 HE1 TRP A 48 2.226 21.618 13.291 1.00 0.41 H new ATOM 0 HE3 TRP A 48 -2.462 20.892 11.101 1.00 0.38 H new ATOM 0 HZ2 TRP A 48 2.293 21.926 10.477 1.00 0.43 H new ATOM 0 HZ3 TRP A 48 -1.579 21.321 8.859 1.00 0.40 H new ATOM 0 HH2 TRP A 48 0.793 21.834 8.544 1.00 0.43 H new ATOM 724 N THR A 49 -4.761 19.717 11.982 1.00 0.45 N ATOM 725 CA THR A 49 -5.346 18.544 11.227 1.00 0.49 C ATOM 726 C THR A 49 -5.605 18.860 9.763 1.00 0.45 C ATOM 727 O THR A 49 -5.136 19.865 9.301 1.00 0.46 O ATOM 728 CB THR A 49 -6.658 18.105 11.898 1.00 0.60 C ATOM 729 OG1 THR A 49 -6.526 18.402 13.284 1.00 0.70 O ATOM 730 CG2 THR A 49 -6.635 16.572 11.902 1.00 0.64 C ATOM 0 H THR A 49 -5.134 20.630 11.721 1.00 0.45 H new ATOM 0 HA THR A 49 -4.612 17.739 11.259 1.00 0.49 H new ATOM 0 HB THR A 49 -7.522 18.560 11.413 1.00 0.60 H new ATOM 0 HG1 THR A 49 -7.344 18.139 13.754 1.00 0.70 H new ATOM 0 HG21 THR A 49 -7.545 16.196 12.368 1.00 0.64 H new ATOM 0 HG22 THR A 49 -6.575 16.206 10.877 1.00 0.64 H new ATOM 0 HG23 THR A 49 -5.769 16.223 12.464 1.00 0.64 H new ATOM 738 N TYR A 50 -6.338 18.030 9.063 1.00 0.50 N ATOM 739 CA TYR A 50 -6.629 18.269 7.602 1.00 0.46 C ATOM 740 C TYR A 50 -8.058 18.770 7.273 1.00 0.57 C ATOM 741 O TYR A 50 -9.008 18.397 7.934 1.00 0.81 O ATOM 742 CB TYR A 50 -6.266 16.908 6.928 1.00 0.55 C ATOM 743 CG TYR A 50 -7.461 16.181 6.292 1.00 0.69 C ATOM 744 CD1 TYR A 50 -7.906 16.504 5.026 1.00 0.51 C ATOM 745 CD2 TYR A 50 -8.108 15.186 7.000 1.00 1.13 C ATOM 746 CE1 TYR A 50 -8.981 15.840 4.476 1.00 0.65 C ATOM 747 CE2 TYR A 50 -9.184 14.522 6.451 1.00 1.32 C ATOM 748 CZ TYR A 50 -9.628 14.846 5.184 1.00 1.06 C ATOM 749 OH TYR A 50 -10.705 14.176 4.649 1.00 1.26 O ATOM 0 H TYR A 50 -6.757 17.181 9.443 1.00 0.50 H new ATOM 0 HA TYR A 50 -6.042 19.104 7.219 1.00 0.46 H new ATOM 0 HB2 TYR A 50 -5.513 17.085 6.160 1.00 0.55 H new ATOM 0 HB3 TYR A 50 -5.813 16.255 7.674 1.00 0.55 H new ATOM 0 HD1 TYR A 50 -7.409 17.281 4.464 1.00 0.51 H new ATOM 0 HD2 TYR A 50 -7.768 14.927 7.992 1.00 1.13 H new ATOM 0 HE1 TYR A 50 -9.320 16.099 3.484 1.00 0.65 H new ATOM 0 HE2 TYR A 50 -9.681 13.746 7.014 1.00 1.32 H new ATOM 0 HH TYR A 50 -11.029 13.511 5.292 1.00 1.26 H new ATOM 759 N ASP A 51 -8.151 19.607 6.248 1.00 0.47 N ATOM 760 CA ASP A 51 -9.480 20.181 5.824 1.00 0.59 C ATOM 761 C ASP A 51 -9.674 20.467 4.338 1.00 0.55 C ATOM 762 O ASP A 51 -9.645 21.591 3.870 1.00 0.66 O ATOM 763 CB ASP A 51 -9.665 21.437 6.607 1.00 0.71 C ATOM 764 CG ASP A 51 -11.148 21.858 6.729 1.00 0.97 C ATOM 765 OD1 ASP A 51 -11.727 22.183 5.705 1.00 1.12 O ATOM 766 OD2 ASP A 51 -11.619 21.829 7.855 1.00 1.14 O ATOM 0 H ASP A 51 -7.357 19.916 5.687 1.00 0.47 H new ATOM 0 HA ASP A 51 -10.226 19.412 6.023 1.00 0.59 H new ATOM 0 HB2 ASP A 51 -9.248 21.302 7.605 1.00 0.71 H new ATOM 0 HB3 ASP A 51 -9.102 22.241 6.133 1.00 0.71 H new ATOM 829 N THR A 56 -6.005 18.725 2.189 1.00 0.42 N ATOM 830 CA THR A 56 -5.492 20.066 2.681 1.00 0.39 C ATOM 831 C THR A 56 -5.137 19.818 4.125 1.00 0.37 C ATOM 832 O THR A 56 -5.712 18.953 4.753 1.00 0.42 O ATOM 833 CB THR A 56 -6.557 21.205 2.709 1.00 0.40 C ATOM 834 OG1 THR A 56 -7.020 21.328 1.372 1.00 0.53 O ATOM 835 CG2 THR A 56 -5.910 22.590 2.962 1.00 0.48 C ATOM 0 HA THR A 56 -4.691 20.390 2.016 1.00 0.39 H new ATOM 0 HB THR A 56 -7.298 20.965 3.471 1.00 0.40 H new ATOM 0 HG1 THR A 56 -6.903 20.474 0.905 1.00 0.53 H new ATOM 0 HG21 THR A 56 -6.685 23.357 2.974 1.00 0.48 H new ATOM 0 HG22 THR A 56 -5.394 22.580 3.922 1.00 0.48 H new ATOM 0 HG23 THR A 56 -5.196 22.808 2.168 1.00 0.48 H new ATOM 843 N PHE A 57 -4.200 20.583 4.606 1.00 0.38 N ATOM 844 CA PHE A 57 -3.780 20.426 6.013 1.00 0.36 C ATOM 845 C PHE A 57 -3.996 21.841 6.531 1.00 0.31 C ATOM 846 O PHE A 57 -3.816 22.805 5.817 1.00 0.38 O ATOM 847 CB PHE A 57 -2.322 19.992 6.051 1.00 0.42 C ATOM 848 CG PHE A 57 -2.205 18.819 7.047 1.00 0.40 C ATOM 849 CD1 PHE A 57 -2.567 18.938 8.373 1.00 0.43 C ATOM 850 CD2 PHE A 57 -1.752 17.593 6.591 1.00 0.43 C ATOM 851 CE1 PHE A 57 -2.481 17.858 9.226 1.00 0.49 C ATOM 852 CE2 PHE A 57 -1.666 16.511 7.439 1.00 0.47 C ATOM 853 CZ PHE A 57 -2.033 16.642 8.759 1.00 0.50 C ATOM 0 H PHE A 57 -3.710 21.308 4.082 1.00 0.38 H new ATOM 0 HA PHE A 57 -4.311 19.676 6.600 1.00 0.36 H new ATOM 0 HB2 PHE A 57 -1.989 19.686 5.059 1.00 0.42 H new ATOM 0 HB3 PHE A 57 -1.685 20.821 6.360 1.00 0.42 H new ATOM 0 HD1 PHE A 57 -2.922 19.887 8.747 1.00 0.43 H new ATOM 0 HD2 PHE A 57 -1.462 17.483 5.556 1.00 0.43 H new ATOM 0 HE1 PHE A 57 -2.765 17.966 10.262 1.00 0.49 H new ATOM 0 HE2 PHE A 57 -1.311 15.561 7.068 1.00 0.47 H new ATOM 0 HZ PHE A 57 -1.970 15.795 9.426 1.00 0.50 H new ATOM 863 N THR A 58 -4.380 21.948 7.758 1.00 0.28 N ATOM 864 CA THR A 58 -4.629 23.282 8.358 1.00 0.25 C ATOM 865 C THR A 58 -4.096 23.302 9.763 1.00 0.27 C ATOM 866 O THR A 58 -4.192 22.327 10.485 1.00 0.35 O ATOM 867 CB THR A 58 -6.093 23.587 8.498 1.00 0.30 C ATOM 868 OG1 THR A 58 -6.760 22.885 7.455 1.00 0.75 O ATOM 869 CG2 THR A 58 -6.388 25.069 8.200 1.00 0.79 C ATOM 0 H THR A 58 -4.536 21.159 8.385 1.00 0.28 H new ATOM 0 HA THR A 58 -4.150 24.005 7.698 1.00 0.25 H new ATOM 0 HB THR A 58 -6.405 23.323 9.509 1.00 0.30 H new ATOM 0 HG1 THR A 58 -7.566 23.377 7.193 1.00 0.75 H new ATOM 0 HG21 THR A 58 -7.456 25.257 8.310 1.00 0.79 H new ATOM 0 HG22 THR A 58 -5.835 25.698 8.898 1.00 0.79 H new ATOM 0 HG23 THR A 58 -6.082 25.303 7.180 1.00 0.79 H new ATOM 877 N VAL A 59 -3.565 24.434 10.091 1.00 0.33 N ATOM 878 CA VAL A 59 -3.006 24.610 11.443 1.00 0.35 C ATOM 879 C VAL A 59 -3.451 25.957 12.018 1.00 0.31 C ATOM 880 O VAL A 59 -3.412 26.986 11.376 1.00 0.37 O ATOM 881 CB VAL A 59 -1.515 24.499 11.280 1.00 0.38 C ATOM 882 CG1 VAL A 59 -1.032 25.558 10.357 1.00 0.40 C ATOM 883 CG2 VAL A 59 -0.784 24.562 12.622 1.00 0.44 C ATOM 0 H VAL A 59 -3.494 25.247 9.479 1.00 0.33 H new ATOM 0 HA VAL A 59 -3.357 23.861 12.153 1.00 0.35 H new ATOM 0 HB VAL A 59 -1.293 23.522 10.850 1.00 0.38 H new ATOM 0 HG11 VAL A 59 0.049 25.475 10.241 1.00 0.40 H new ATOM 0 HG12 VAL A 59 -1.511 25.440 9.385 1.00 0.40 H new ATOM 0 HG13 VAL A 59 -1.278 26.538 10.766 1.00 0.40 H new ATOM 0 HG21 VAL A 59 0.290 24.478 12.456 1.00 0.44 H new ATOM 0 HG22 VAL A 59 -1.002 25.511 13.111 1.00 0.44 H new ATOM 0 HG23 VAL A 59 -1.118 23.742 13.257 1.00 0.44 H new ATOM 893 N THR A 60 -3.877 25.875 13.236 1.00 0.31 N ATOM 894 CA THR A 60 -4.352 27.069 13.998 1.00 0.28 C ATOM 895 C THR A 60 -3.636 26.989 15.358 1.00 0.32 C ATOM 896 O THR A 60 -2.968 26.014 15.642 1.00 0.47 O ATOM 897 CB THR A 60 -5.889 26.974 14.164 1.00 0.35 C ATOM 898 OG1 THR A 60 -6.421 26.788 12.857 1.00 0.57 O ATOM 899 CG2 THR A 60 -6.531 28.277 14.653 1.00 0.40 C ATOM 0 H THR A 60 -3.920 25.002 13.761 1.00 0.31 H new ATOM 0 HA THR A 60 -4.135 28.014 13.500 1.00 0.28 H new ATOM 0 HB THR A 60 -6.092 26.180 14.882 1.00 0.35 H new ATOM 0 HG1 THR A 60 -7.071 26.055 12.870 1.00 0.57 H new ATOM 0 HG21 THR A 60 -7.608 28.139 14.747 1.00 0.40 H new ATOM 0 HG22 THR A 60 -6.114 28.546 15.623 1.00 0.40 H new ATOM 0 HG23 THR A 60 -6.328 29.074 13.937 1.00 0.40 H new