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+ -119:sc= 0.0642 (180deg=-1.41) USER MOD Set 1.2: A 56 THR OG1 : rot 42:sc= 0.561 USER MOD Single : A 6 THR OG1 : rot 37:sc= 0.254 USER MOD Single : A 7 THR OG1 : rot -26:sc= 0.472 USER MOD Single : A 8 TYR OH : rot -57:sc= 0.537 USER MOD Single : A 13 ASN : amide:sc= -1.56 K(o=-1.6,f=-0.42) USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.307 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -160:sc= -0.226 USER MOD Single : A 30 THR OG1 : rot 88:sc= 0.32 USER MOD Single : A 33 LYS NZ :NH3+ -139:sc= 0.322 (180deg=-0.0374) USER MOD Single : A 36 LYS NZ :NH3+ -163:sc= -0.0561 (180deg=-0.412) USER MOD Single : A 37 GLN : amide:sc= -4.37 K(o=-4.4,f=-2) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 ASN : amide:sc= -0.964 K(o=-0.96,f=0) USER MOD Single : A 42 ASN : amide:sc= -0.336 K(o=-0.34,f=-2.1!) USER MOD Single : A 49 THR OG1 : rot 78:sc= 0.374 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 92:sc= 0.0421 USER MOD ----------------------------------------------------------------- ATOM 76 N THR A 6 3.478 11.957 -3.372 1.00 0.66 N ATOM 77 CA THR A 6 2.569 13.042 -3.847 1.00 0.78 C ATOM 78 C THR A 6 2.856 14.341 -3.096 1.00 0.60 C ATOM 79 O THR A 6 3.476 14.345 -2.050 1.00 0.62 O ATOM 80 CB THR A 6 1.104 12.553 -3.619 1.00 1.15 C ATOM 81 OG1 THR A 6 0.983 11.373 -4.407 1.00 1.37 O ATOM 82 CG2 THR A 6 0.031 13.492 -4.215 1.00 1.45 C ATOM 0 HA THR A 6 2.726 13.252 -4.905 1.00 0.78 H new ATOM 0 HB THR A 6 0.946 12.462 -2.544 1.00 1.15 H new ATOM 0 HG1 THR A 6 1.823 10.869 -4.372 1.00 1.37 H new ATOM 0 HG21 THR A 6 -0.960 13.085 -4.016 1.00 1.45 H new ATOM 0 HG22 THR A 6 0.116 14.478 -3.759 1.00 1.45 H new ATOM 0 HG23 THR A 6 0.179 13.576 -5.292 1.00 1.45 H new ATOM 90 N THR A 7 2.376 15.415 -3.660 1.00 0.69 N ATOM 91 CA THR A 7 2.584 16.747 -3.030 1.00 0.61 C ATOM 92 C THR A 7 1.299 17.014 -2.241 1.00 0.55 C ATOM 93 O THR A 7 0.209 16.832 -2.748 1.00 0.84 O ATOM 94 CB THR A 7 2.775 17.806 -4.133 1.00 0.77 C ATOM 95 OG1 THR A 7 3.916 17.427 -4.895 1.00 0.94 O ATOM 96 CG2 THR A 7 3.175 19.165 -3.536 1.00 0.90 C ATOM 0 H THR A 7 1.847 15.426 -4.532 1.00 0.69 H new ATOM 0 HA THR A 7 3.464 16.782 -2.388 1.00 0.61 H new ATOM 0 HB THR A 7 1.845 17.875 -4.697 1.00 0.77 H new ATOM 0 HG1 THR A 7 4.517 16.888 -4.339 1.00 0.94 H new ATOM 0 HG21 THR A 7 3.303 19.892 -4.338 1.00 0.90 H new ATOM 0 HG22 THR A 7 2.395 19.508 -2.857 1.00 0.90 H new ATOM 0 HG23 THR A 7 4.112 19.060 -2.989 1.00 0.90 H new ATOM 104 N TYR A 8 1.476 17.441 -1.020 1.00 0.32 N ATOM 105 CA TYR A 8 0.309 17.742 -0.134 1.00 0.30 C ATOM 106 C TYR A 8 0.432 19.216 0.176 1.00 0.27 C ATOM 107 O TYR A 8 1.491 19.795 0.025 1.00 0.40 O ATOM 108 CB TYR A 8 0.412 16.918 1.133 1.00 0.38 C ATOM 109 CG TYR A 8 -0.956 16.546 1.725 1.00 0.46 C ATOM 110 CD1 TYR A 8 -1.676 17.415 2.514 1.00 0.39 C ATOM 111 CD2 TYR A 8 -1.477 15.293 1.464 1.00 0.80 C ATOM 112 CE1 TYR A 8 -2.896 17.035 3.032 1.00 0.46 C ATOM 113 CE2 TYR A 8 -2.698 14.914 1.981 1.00 0.92 C ATOM 114 CZ TYR A 8 -3.418 15.786 2.773 1.00 0.70 C ATOM 115 OH TYR A 8 -4.643 15.433 3.302 1.00 0.85 O ATOM 0 H TYR A 8 2.389 17.597 -0.592 1.00 0.32 H new ATOM 0 HA TYR A 8 -0.649 17.505 -0.597 1.00 0.30 H new ATOM 0 HB2 TYR A 8 0.969 16.006 0.921 1.00 0.38 H new ATOM 0 HB3 TYR A 8 0.983 17.475 1.876 1.00 0.38 H new ATOM 0 HD1 TYR A 8 -1.284 18.398 2.728 1.00 0.39 H new ATOM 0 HD2 TYR A 8 -0.921 14.602 0.848 1.00 0.80 H new ATOM 0 HE1 TYR A 8 -3.451 17.726 3.650 1.00 0.46 H new ATOM 0 HE2 TYR A 8 -3.092 13.932 1.766 1.00 0.92 H new ATOM 0 HH TYR A 8 -4.617 15.525 4.277 1.00 0.85 H new ATOM 125 N LYS A 9 -0.656 19.767 0.618 1.00 0.23 N ATOM 126 CA LYS A 9 -0.655 21.225 0.948 1.00 0.23 C ATOM 127 C LYS A 9 -1.057 21.515 2.391 1.00 0.20 C ATOM 128 O LYS A 9 -1.807 20.775 2.988 1.00 0.33 O ATOM 129 CB LYS A 9 -1.605 21.896 -0.059 1.00 0.36 C ATOM 130 CG LYS A 9 -1.583 23.427 0.108 1.00 0.47 C ATOM 131 CD LYS A 9 -2.193 24.096 -1.141 1.00 0.70 C ATOM 132 CE LYS A 9 -3.685 23.751 -1.326 1.00 0.80 C ATOM 133 NZ LYS A 9 -4.479 24.165 -0.134 1.00 0.79 N ATOM 0 H LYS A 9 -1.541 19.283 0.766 1.00 0.23 H new ATOM 0 HA LYS A 9 0.356 21.625 0.867 1.00 0.23 H new ATOM 0 HB2 LYS A 9 -1.311 21.632 -1.075 1.00 0.36 H new ATOM 0 HB3 LYS A 9 -2.619 21.524 0.087 1.00 0.36 H new ATOM 0 HG2 LYS A 9 -2.145 23.713 0.997 1.00 0.47 H new ATOM 0 HG3 LYS A 9 -0.559 23.772 0.254 1.00 0.47 H new ATOM 0 HD2 LYS A 9 -2.080 25.177 -1.062 1.00 0.70 H new ATOM 0 HD3 LYS A 9 -1.638 23.782 -2.025 1.00 0.70 H new ATOM 0 HE2 LYS A 9 -4.070 24.250 -2.215 1.00 0.80 H new ATOM 0 HE3 LYS A 9 -3.797 22.679 -1.488 1.00 0.80 H new ATOM 0 HZ1 LYS A 9 -4.926 23.329 0.293 1.00 0.79 H new ATOM 0 HZ2 LYS A 9 -3.851 24.616 0.562 1.00 0.79 H new ATOM 0 HZ3 LYS A 9 -5.215 24.840 -0.424 1.00 0.79 H new ATOM 147 N LEU A 10 -0.517 22.596 2.890 1.00 0.20 N ATOM 148 CA LEU A 10 -0.775 23.075 4.288 1.00 0.21 C ATOM 149 C LEU A 10 -1.185 24.542 4.306 1.00 0.23 C ATOM 150 O LEU A 10 -0.567 25.341 3.634 1.00 0.37 O ATOM 151 CB LEU A 10 0.532 22.888 5.107 1.00 0.26 C ATOM 152 CG LEU A 10 0.663 23.659 6.485 1.00 0.28 C ATOM 153 CD1 LEU A 10 1.992 23.222 7.144 1.00 0.30 C ATOM 154 CD2 LEU A 10 0.802 25.204 6.360 1.00 0.37 C ATOM 0 H LEU A 10 0.120 23.194 2.364 1.00 0.20 H new ATOM 0 HA LEU A 10 -1.593 22.499 4.720 1.00 0.21 H new ATOM 0 HB2 LEU A 10 0.651 21.823 5.308 1.00 0.26 H new ATOM 0 HB3 LEU A 10 1.368 23.189 4.475 1.00 0.26 H new ATOM 0 HG LEU A 10 -0.248 23.424 7.036 1.00 0.28 H new ATOM 0 HD11 LEU A 10 2.112 23.737 8.097 1.00 0.30 H new ATOM 0 HD12 LEU A 10 1.978 22.145 7.312 1.00 0.30 H new ATOM 0 HD13 LEU A 10 2.824 23.476 6.487 1.00 0.30 H new ATOM 0 HD21 LEU A 10 0.886 25.643 7.354 1.00 0.37 H new ATOM 0 HD22 LEU A 10 1.694 25.443 5.781 1.00 0.37 H new ATOM 0 HD23 LEU A 10 -0.076 25.609 5.857 1.00 0.37 H new ATOM 166 N VAL A 11 -2.200 24.846 5.072 1.00 0.22 N ATOM 167 CA VAL A 11 -2.697 26.252 5.199 1.00 0.21 C ATOM 168 C VAL A 11 -2.713 26.540 6.709 1.00 0.21 C ATOM 169 O VAL A 11 -2.959 25.661 7.512 1.00 0.28 O ATOM 170 CB VAL A 11 -4.126 26.391 4.677 1.00 0.29 C ATOM 171 CG1 VAL A 11 -4.525 27.890 4.626 1.00 0.37 C ATOM 172 CG2 VAL A 11 -4.217 25.820 3.251 1.00 0.53 C ATOM 0 H VAL A 11 -2.718 24.165 5.628 1.00 0.22 H new ATOM 0 HA VAL A 11 -2.066 26.932 4.627 1.00 0.21 H new ATOM 0 HB VAL A 11 -4.795 25.847 5.344 1.00 0.29 H new ATOM 0 HG11 VAL A 11 -5.545 27.983 4.253 1.00 0.37 H new ATOM 0 HG12 VAL A 11 -4.465 28.317 5.627 1.00 0.37 H new ATOM 0 HG13 VAL A 11 -3.846 28.425 3.962 1.00 0.37 H new ATOM 0 HG21 VAL A 11 -5.238 25.921 2.883 1.00 0.53 H new ATOM 0 HG22 VAL A 11 -3.539 26.367 2.596 1.00 0.53 H new ATOM 0 HG23 VAL A 11 -3.938 24.766 3.263 1.00 0.53 H new ATOM 182 N ILE A 12 -2.462 27.770 7.053 1.00 0.21 N ATOM 183 CA ILE A 12 -2.452 28.177 8.495 1.00 0.23 C ATOM 184 C ILE A 12 -3.595 29.182 8.627 1.00 0.25 C ATOM 185 O ILE A 12 -3.703 30.066 7.799 1.00 0.34 O ATOM 186 CB ILE A 12 -1.104 28.855 8.842 1.00 0.30 C ATOM 187 CG1 ILE A 12 0.050 27.873 8.451 1.00 0.31 C ATOM 188 CG2 ILE A 12 -1.092 29.268 10.347 1.00 0.41 C ATOM 189 CD1 ILE A 12 1.327 28.065 9.283 1.00 0.40 C ATOM 0 H ILE A 12 -2.261 28.523 6.395 1.00 0.21 H new ATOM 0 HA ILE A 12 -2.571 27.327 9.167 1.00 0.23 H new ATOM 0 HB ILE A 12 -0.960 29.776 8.278 1.00 0.30 H new ATOM 0 HG12 ILE A 12 -0.300 26.848 8.570 1.00 0.31 H new ATOM 0 HG13 ILE A 12 0.289 28.008 7.396 1.00 0.31 H new ATOM 0 HG21 ILE A 12 -0.141 29.745 10.586 1.00 0.41 H new ATOM 0 HG22 ILE A 12 -1.906 29.966 10.539 1.00 0.41 H new ATOM 0 HG23 ILE A 12 -1.220 28.382 10.969 1.00 0.41 H new ATOM 0 HD11 ILE A 12 2.084 27.351 8.958 1.00 0.40 H new ATOM 0 HD12 ILE A 12 1.702 29.079 9.146 1.00 0.40 H new ATOM 0 HD13 ILE A 12 1.103 27.901 10.337 1.00 0.40 H new ATOM 201 N ASN A 13 -4.413 29.032 9.638 1.00 0.28 N ATOM 202 CA ASN A 13 -5.551 29.984 9.815 1.00 0.31 C ATOM 203 C ASN A 13 -5.788 30.442 11.256 1.00 0.34 C ATOM 204 O ASN A 13 -6.879 30.289 11.775 1.00 0.44 O ATOM 205 CB ASN A 13 -6.821 29.298 9.243 1.00 0.37 C ATOM 206 CG ASN A 13 -6.616 28.978 7.757 1.00 0.37 C ATOM 207 OD1 ASN A 13 -6.509 29.854 6.922 1.00 0.43 O ATOM 208 ND2 ASN A 13 -6.553 27.729 7.388 1.00 0.53 N ATOM 0 H ASN A 13 -4.343 28.298 10.343 1.00 0.28 H new ATOM 0 HA ASN A 13 -5.303 30.901 9.280 1.00 0.31 H new ATOM 0 HB2 ASN A 13 -7.031 28.382 9.796 1.00 0.37 H new ATOM 0 HB3 ASN A 13 -7.685 29.951 9.368 1.00 0.37 H new ATOM 0 HD21 ASN A 13 -6.415 27.494 6.405 1.00 0.53 H new ATOM 0 HD22 ASN A 13 -6.642 26.987 8.082 1.00 0.53 H new ATOM 299 N GLY A 19 -2.103 32.106 5.354 1.00 0.42 N ATOM 300 CA GLY A 19 -1.218 31.775 4.190 1.00 0.49 C ATOM 301 C GLY A 19 -1.074 30.265 4.037 1.00 0.41 C ATOM 302 O GLY A 19 -1.493 29.522 4.903 1.00 0.41 O ATOM 0 HA2 GLY A 19 -1.635 32.200 3.277 1.00 0.49 H new ATOM 0 HA3 GLY A 19 -0.236 32.227 4.333 1.00 0.49 H new ATOM 306 N GLU A 20 -0.491 29.865 2.935 1.00 0.44 N ATOM 307 CA GLU A 20 -0.286 28.410 2.663 1.00 0.39 C ATOM 308 C GLU A 20 1.071 28.089 2.021 1.00 0.41 C ATOM 309 O GLU A 20 1.679 28.897 1.345 1.00 0.52 O ATOM 310 CB GLU A 20 -1.444 27.933 1.752 1.00 0.45 C ATOM 311 CG GLU A 20 -1.542 28.815 0.490 1.00 0.57 C ATOM 312 CD GLU A 20 -2.795 28.413 -0.316 1.00 0.63 C ATOM 313 OE1 GLU A 20 -2.700 27.424 -1.023 1.00 1.18 O ATOM 314 OE2 GLU A 20 -3.779 29.122 -0.171 1.00 1.07 O ATOM 0 H GLU A 20 -0.146 30.490 2.206 1.00 0.44 H new ATOM 0 HA GLU A 20 -0.285 27.882 3.617 1.00 0.39 H new ATOM 0 HB2 GLU A 20 -1.283 26.894 1.464 1.00 0.45 H new ATOM 0 HB3 GLU A 20 -2.385 27.969 2.301 1.00 0.45 H new ATOM 0 HG2 GLU A 20 -1.598 29.867 0.771 1.00 0.57 H new ATOM 0 HG3 GLU A 20 -0.648 28.695 -0.122 1.00 0.57 H new ATOM 321 N THR A 21 1.472 26.878 2.286 1.00 0.38 N ATOM 322 CA THR A 21 2.758 26.283 1.794 1.00 0.42 C ATOM 323 C THR A 21 2.490 24.807 1.459 1.00 0.39 C ATOM 324 O THR A 21 1.418 24.317 1.740 1.00 0.45 O ATOM 325 CB THR A 21 3.850 26.379 2.900 1.00 0.49 C ATOM 326 OG1 THR A 21 3.289 25.731 4.034 1.00 0.64 O ATOM 327 CG2 THR A 21 4.067 27.824 3.395 1.00 0.61 C ATOM 0 H THR A 21 0.928 26.234 2.860 1.00 0.38 H new ATOM 0 HA THR A 21 3.112 26.821 0.915 1.00 0.42 H new ATOM 0 HB THR A 21 4.779 25.971 2.503 1.00 0.49 H new ATOM 0 HG1 THR A 21 3.931 25.754 4.774 1.00 0.64 H new ATOM 0 HG21 THR A 21 4.838 27.833 4.165 1.00 0.61 H new ATOM 0 HG22 THR A 21 4.380 28.451 2.560 1.00 0.61 H new ATOM 0 HG23 THR A 21 3.136 28.210 3.810 1.00 0.61 H new ATOM 335 N THR A 22 3.443 24.128 0.873 1.00 0.42 N ATOM 336 CA THR A 22 3.232 22.675 0.528 1.00 0.42 C ATOM 337 C THR A 22 4.432 21.808 0.963 1.00 0.41 C ATOM 338 O THR A 22 5.476 22.320 1.320 1.00 0.52 O ATOM 339 CB THR A 22 3.035 22.525 -1.006 1.00 0.44 C ATOM 340 OG1 THR A 22 4.207 23.083 -1.587 1.00 0.54 O ATOM 341 CG2 THR A 22 1.892 23.405 -1.533 1.00 0.53 C ATOM 0 H THR A 22 4.355 24.507 0.617 1.00 0.42 H new ATOM 0 HA THR A 22 2.346 22.333 1.062 1.00 0.42 H new ATOM 0 HB THR A 22 2.832 21.480 -1.238 1.00 0.44 H new ATOM 0 HG1 THR A 22 4.150 23.019 -2.563 1.00 0.54 H new ATOM 0 HG21 THR A 22 1.793 23.266 -2.610 1.00 0.53 H new ATOM 0 HG22 THR A 22 0.960 23.123 -1.043 1.00 0.53 H new ATOM 0 HG23 THR A 22 2.111 24.451 -1.321 1.00 0.53 H new ATOM 349 N THR A 23 4.226 20.515 0.917 1.00 0.38 N ATOM 350 CA THR A 23 5.286 19.518 1.296 1.00 0.40 C ATOM 351 C THR A 23 5.212 18.310 0.347 1.00 0.34 C ATOM 352 O THR A 23 4.276 18.183 -0.414 1.00 0.42 O ATOM 353 CB THR A 23 5.061 19.032 2.757 1.00 0.52 C ATOM 354 OG1 THR A 23 6.224 18.270 3.060 1.00 0.71 O ATOM 355 CG2 THR A 23 3.927 17.978 2.887 1.00 0.53 C ATOM 0 H THR A 23 3.344 20.094 0.625 1.00 0.38 H new ATOM 0 HA THR A 23 6.265 19.992 1.220 1.00 0.40 H new ATOM 0 HB THR A 23 4.837 19.901 3.376 1.00 0.52 H new ATOM 0 HG1 THR A 23 6.038 17.675 3.816 1.00 0.71 H new ATOM 0 HG21 THR A 23 3.823 17.682 3.931 1.00 0.53 H new ATOM 0 HG22 THR A 23 2.989 18.408 2.536 1.00 0.53 H new ATOM 0 HG23 THR A 23 4.173 17.103 2.285 1.00 0.53 H new ATOM 363 N GLU A 24 6.202 17.459 0.441 1.00 0.35 N ATOM 364 CA GLU A 24 6.270 16.235 -0.405 1.00 0.41 C ATOM 365 C GLU A 24 6.207 15.067 0.595 1.00 0.46 C ATOM 366 O GLU A 24 7.067 14.923 1.442 1.00 0.88 O ATOM 367 CB GLU A 24 7.596 16.289 -1.192 1.00 0.54 C ATOM 368 CG GLU A 24 7.739 15.051 -2.097 1.00 0.81 C ATOM 369 CD GLU A 24 6.469 14.826 -2.951 1.00 0.88 C ATOM 370 OE1 GLU A 24 6.022 15.762 -3.593 1.00 0.94 O ATOM 371 OE2 GLU A 24 5.999 13.705 -2.914 1.00 1.09 O ATOM 0 H GLU A 24 6.984 17.567 1.086 1.00 0.35 H new ATOM 0 HA GLU A 24 5.470 16.134 -1.138 1.00 0.41 H new ATOM 0 HB2 GLU A 24 7.629 17.195 -1.797 1.00 0.54 H new ATOM 0 HB3 GLU A 24 8.435 16.338 -0.498 1.00 0.54 H new ATOM 0 HG2 GLU A 24 8.602 15.175 -2.751 1.00 0.81 H new ATOM 0 HG3 GLU A 24 7.928 14.170 -1.484 1.00 0.81 H new ATOM 378 N ALA A 25 5.178 14.268 0.457 1.00 0.31 N ATOM 379 CA ALA A 25 4.959 13.089 1.359 1.00 0.35 C ATOM 380 C ALA A 25 4.513 11.868 0.557 1.00 0.36 C ATOM 381 O ALA A 25 4.303 11.960 -0.634 1.00 0.51 O ATOM 382 CB ALA A 25 3.886 13.469 2.382 1.00 0.46 C ATOM 0 H ALA A 25 4.462 14.385 -0.260 1.00 0.31 H new ATOM 0 HA ALA A 25 5.891 12.831 1.862 1.00 0.35 H new ATOM 0 HB1 ALA A 25 3.707 12.628 3.051 1.00 0.46 H new ATOM 0 HB2 ALA A 25 4.224 14.328 2.961 1.00 0.46 H new ATOM 0 HB3 ALA A 25 2.962 13.722 1.863 1.00 0.46 H new ATOM 388 N VAL A 26 4.373 10.754 1.228 1.00 0.33 N ATOM 389 CA VAL A 26 3.936 9.506 0.538 1.00 0.38 C ATOM 390 C VAL A 26 2.480 9.255 0.961 1.00 0.38 C ATOM 391 O VAL A 26 1.625 9.057 0.119 1.00 0.54 O ATOM 392 CB VAL A 26 4.927 8.389 0.973 1.00 0.41 C ATOM 393 CG1 VAL A 26 4.690 7.871 2.399 1.00 0.34 C ATOM 394 CG2 VAL A 26 4.817 7.193 0.000 1.00 0.64 C ATOM 0 H VAL A 26 4.544 10.656 2.229 1.00 0.33 H new ATOM 0 HA VAL A 26 3.954 9.554 -0.551 1.00 0.38 H new ATOM 0 HB VAL A 26 5.919 8.841 0.951 1.00 0.41 H new ATOM 0 HG11 VAL A 26 5.419 7.095 2.630 1.00 0.34 H new ATOM 0 HG12 VAL A 26 4.798 8.693 3.107 1.00 0.34 H new ATOM 0 HG13 VAL A 26 3.684 7.458 2.473 1.00 0.34 H new ATOM 0 HG21 VAL A 26 5.512 6.411 0.305 1.00 0.64 H new ATOM 0 HG22 VAL A 26 3.800 6.802 0.017 1.00 0.64 H new ATOM 0 HG23 VAL A 26 5.062 7.522 -1.010 1.00 0.64 H new ATOM 404 N ASP A 27 2.251 9.274 2.250 1.00 0.32 N ATOM 405 CA ASP A 27 0.878 9.056 2.810 1.00 0.41 C ATOM 406 C ASP A 27 0.503 10.171 3.806 1.00 0.44 C ATOM 407 O ASP A 27 1.318 10.999 4.172 1.00 0.49 O ATOM 408 CB ASP A 27 0.829 7.660 3.512 1.00 0.40 C ATOM 409 CG ASP A 27 1.941 7.483 4.565 1.00 0.34 C ATOM 410 OD1 ASP A 27 2.042 8.349 5.412 1.00 0.47 O ATOM 411 OD2 ASP A 27 2.633 6.483 4.469 1.00 0.44 O ATOM 0 H ASP A 27 2.972 9.435 2.954 1.00 0.32 H new ATOM 0 HA ASP A 27 0.154 9.083 1.996 1.00 0.41 H new ATOM 0 HB2 ASP A 27 -0.142 7.533 3.990 1.00 0.40 H new ATOM 0 HB3 ASP A 27 0.919 6.876 2.760 1.00 0.40 H new ATOM 416 N ALA A 28 -0.741 10.147 4.215 1.00 0.49 N ATOM 417 CA ALA A 28 -1.290 11.151 5.182 1.00 0.59 C ATOM 418 C ALA A 28 -0.374 11.381 6.396 1.00 0.53 C ATOM 419 O ALA A 28 -0.018 12.500 6.711 1.00 0.63 O ATOM 420 CB ALA A 28 -2.671 10.661 5.649 1.00 0.77 C ATOM 0 H ALA A 28 -1.421 9.451 3.909 1.00 0.49 H new ATOM 0 HA ALA A 28 -1.363 12.111 4.670 1.00 0.59 H new ATOM 0 HB1 ALA A 28 -3.091 11.377 6.355 1.00 0.77 H new ATOM 0 HB2 ALA A 28 -3.334 10.568 4.789 1.00 0.77 H new ATOM 0 HB3 ALA A 28 -2.568 9.691 6.134 1.00 0.77 H new ATOM 426 N ALA A 29 -0.018 10.303 7.044 1.00 0.48 N ATOM 427 CA ALA A 29 0.871 10.393 8.250 1.00 0.50 C ATOM 428 C ALA A 29 2.160 11.162 7.944 1.00 0.45 C ATOM 429 O ALA A 29 2.474 12.128 8.610 1.00 0.49 O ATOM 430 CB ALA A 29 1.208 8.971 8.725 1.00 0.57 C ATOM 0 H ALA A 29 -0.304 9.357 6.792 1.00 0.48 H new ATOM 0 HA ALA A 29 0.343 10.938 9.032 1.00 0.50 H new ATOM 0 HB1 ALA A 29 1.854 9.024 9.601 1.00 0.57 H new ATOM 0 HB2 ALA A 29 0.288 8.446 8.983 1.00 0.57 H new ATOM 0 HB3 ALA A 29 1.721 8.433 7.928 1.00 0.57 H new ATOM 436 N THR A 30 2.876 10.711 6.947 1.00 0.46 N ATOM 437 CA THR A 30 4.158 11.372 6.538 1.00 0.47 C ATOM 438 C THR A 30 3.931 12.882 6.439 1.00 0.43 C ATOM 439 O THR A 30 4.664 13.659 7.017 1.00 0.47 O ATOM 440 CB THR A 30 4.604 10.805 5.174 1.00 0.53 C ATOM 441 OG1 THR A 30 4.771 9.413 5.405 1.00 0.59 O ATOM 442 CG2 THR A 30 6.018 11.289 4.798 1.00 0.67 C ATOM 0 H THR A 30 2.624 9.897 6.387 1.00 0.46 H new ATOM 0 HA THR A 30 4.937 11.177 7.275 1.00 0.47 H new ATOM 0 HB THR A 30 3.888 11.091 4.404 1.00 0.53 H new ATOM 0 HG1 THR A 30 3.917 8.954 5.266 1.00 0.59 H new ATOM 0 HG21 THR A 30 6.301 10.871 3.832 1.00 0.67 H new ATOM 0 HG22 THR A 30 6.026 12.377 4.739 1.00 0.67 H new ATOM 0 HG23 THR A 30 6.728 10.961 5.557 1.00 0.67 H new ATOM 450 N ALA A 31 2.911 13.243 5.697 1.00 0.42 N ATOM 451 CA ALA A 31 2.581 14.694 5.528 1.00 0.42 C ATOM 452 C ALA A 31 2.495 15.346 6.902 1.00 0.36 C ATOM 453 O ALA A 31 3.197 16.306 7.151 1.00 0.40 O ATOM 454 CB ALA A 31 1.226 14.851 4.813 1.00 0.43 C ATOM 0 H ALA A 31 2.295 12.598 5.203 1.00 0.42 H new ATOM 0 HA ALA A 31 3.358 15.170 4.930 1.00 0.42 H new ATOM 0 HB1 ALA A 31 0.997 15.910 4.696 1.00 0.43 H new ATOM 0 HB2 ALA A 31 1.276 14.380 3.831 1.00 0.43 H new ATOM 0 HB3 ALA A 31 0.445 14.374 5.405 1.00 0.43 H new ATOM 460 N GLU A 32 1.640 14.797 7.734 1.00 0.34 N ATOM 461 CA GLU A 32 1.458 15.335 9.113 1.00 0.30 C ATOM 462 C GLU A 32 2.813 15.570 9.777 1.00 0.30 C ATOM 463 O GLU A 32 3.066 16.640 10.279 1.00 0.34 O ATOM 464 CB GLU A 32 0.650 14.347 9.969 1.00 0.32 C ATOM 465 CG GLU A 32 0.333 15.026 11.323 1.00 0.35 C ATOM 466 CD GLU A 32 -0.536 14.085 12.182 1.00 0.53 C ATOM 467 OE1 GLU A 32 0.013 13.072 12.595 1.00 0.92 O ATOM 468 OE2 GLU A 32 -1.693 14.433 12.370 1.00 1.11 O ATOM 0 H GLU A 32 1.057 13.991 7.510 1.00 0.34 H new ATOM 0 HA GLU A 32 0.920 16.280 9.038 1.00 0.30 H new ATOM 0 HB2 GLU A 32 -0.272 14.068 9.459 1.00 0.32 H new ATOM 0 HB3 GLU A 32 1.217 13.430 10.127 1.00 0.32 H new ATOM 0 HG2 GLU A 32 1.258 15.263 11.848 1.00 0.35 H new ATOM 0 HG3 GLU A 32 -0.189 15.968 11.156 1.00 0.35 H new ATOM 475 N LYS A 33 3.649 14.564 9.755 1.00 0.33 N ATOM 476 CA LYS A 33 4.998 14.690 10.383 1.00 0.34 C ATOM 477 C LYS A 33 5.854 15.825 9.817 1.00 0.35 C ATOM 478 O LYS A 33 6.336 16.642 10.577 1.00 0.40 O ATOM 479 CB LYS A 33 5.763 13.355 10.216 1.00 0.39 C ATOM 480 CG LYS A 33 5.085 12.177 10.962 1.00 0.37 C ATOM 481 CD LYS A 33 5.092 12.396 12.503 1.00 0.45 C ATOM 482 CE LYS A 33 3.730 12.915 13.005 1.00 0.49 C ATOM 483 NZ LYS A 33 2.681 11.878 12.781 1.00 0.71 N ATOM 0 H LYS A 33 3.455 13.658 9.328 1.00 0.33 H new ATOM 0 HA LYS A 33 4.822 14.930 11.432 1.00 0.34 H new ATOM 0 HB2 LYS A 33 5.836 13.114 9.156 1.00 0.39 H new ATOM 0 HB3 LYS A 33 6.781 13.476 10.586 1.00 0.39 H new ATOM 0 HG2 LYS A 33 4.058 12.068 10.614 1.00 0.37 H new ATOM 0 HG3 LYS A 33 5.603 11.248 10.723 1.00 0.37 H new ATOM 0 HD2 LYS A 33 5.332 11.458 13.004 1.00 0.45 H new ATOM 0 HD3 LYS A 33 5.874 13.108 12.767 1.00 0.45 H new ATOM 0 HE2 LYS A 33 3.792 13.160 14.065 1.00 0.49 H new ATOM 0 HE3 LYS A 33 3.465 13.833 12.481 1.00 0.49 H new ATOM 0 HZ1 LYS A 33 1.809 12.333 12.443 1.00 0.71 H new ATOM 0 HZ2 LYS A 33 3.013 11.196 12.070 1.00 0.71 H new ATOM 0 HZ3 LYS A 33 2.488 11.381 13.674 1.00 0.71 H new ATOM 497 N VAL A 34 6.025 15.871 8.520 1.00 0.36 N ATOM 498 CA VAL A 34 6.870 16.972 7.943 1.00 0.37 C ATOM 499 C VAL A 34 6.251 18.330 8.259 1.00 0.32 C ATOM 500 O VAL A 34 6.923 19.204 8.775 1.00 0.37 O ATOM 501 CB VAL A 34 6.989 16.769 6.404 1.00 0.42 C ATOM 502 CG1 VAL A 34 7.927 17.849 5.810 1.00 0.50 C ATOM 503 CG2 VAL A 34 7.604 15.382 6.113 1.00 0.53 C ATOM 0 H VAL A 34 5.630 15.215 7.847 1.00 0.36 H new ATOM 0 HA VAL A 34 7.865 16.942 8.387 1.00 0.37 H new ATOM 0 HB VAL A 34 5.997 16.844 5.958 1.00 0.42 H new ATOM 0 HG11 VAL A 34 8.010 17.706 4.733 1.00 0.50 H new ATOM 0 HG12 VAL A 34 7.518 18.838 6.015 1.00 0.50 H new ATOM 0 HG13 VAL A 34 8.914 17.763 6.264 1.00 0.50 H new ATOM 0 HG21 VAL A 34 7.687 15.240 5.036 1.00 0.53 H new ATOM 0 HG22 VAL A 34 8.594 15.321 6.565 1.00 0.53 H new ATOM 0 HG23 VAL A 34 6.965 14.605 6.533 1.00 0.53 H new ATOM 513 N PHE A 35 4.988 18.459 7.948 1.00 0.29 N ATOM 514 CA PHE A 35 4.269 19.733 8.210 1.00 0.27 C ATOM 515 C PHE A 35 4.419 20.092 9.690 1.00 0.24 C ATOM 516 O PHE A 35 4.711 21.225 10.002 1.00 0.29 O ATOM 517 CB PHE A 35 2.784 19.543 7.815 1.00 0.30 C ATOM 518 CG PHE A 35 2.510 19.820 6.310 1.00 0.31 C ATOM 519 CD1 PHE A 35 3.249 20.735 5.563 1.00 0.35 C ATOM 520 CD2 PHE A 35 1.471 19.156 5.681 1.00 0.35 C ATOM 521 CE1 PHE A 35 2.955 20.973 4.238 1.00 0.37 C ATOM 522 CE2 PHE A 35 1.178 19.397 4.353 1.00 0.41 C ATOM 523 CZ PHE A 35 1.918 20.307 3.630 1.00 0.39 C ATOM 0 H PHE A 35 4.422 17.727 7.520 1.00 0.29 H new ATOM 0 HA PHE A 35 4.683 20.552 7.622 1.00 0.27 H new ATOM 0 HB2 PHE A 35 2.480 18.523 8.051 1.00 0.30 H new ATOM 0 HB3 PHE A 35 2.166 20.208 8.418 1.00 0.30 H new ATOM 0 HD1 PHE A 35 4.065 21.266 6.030 1.00 0.35 H new ATOM 0 HD2 PHE A 35 0.882 18.441 6.236 1.00 0.35 H new ATOM 0 HE1 PHE A 35 3.541 21.685 3.676 1.00 0.37 H new ATOM 0 HE2 PHE A 35 0.364 18.869 3.878 1.00 0.41 H new ATOM 0 HZ PHE A 35 1.685 20.496 2.593 1.00 0.39 H new ATOM 533 N LYS A 36 4.221 19.137 10.566 1.00 0.25 N ATOM 534 CA LYS A 36 4.352 19.398 12.028 1.00 0.26 C ATOM 535 C LYS A 36 5.750 19.932 12.336 1.00 0.29 C ATOM 536 O LYS A 36 5.851 20.995 12.905 1.00 0.37 O ATOM 537 CB LYS A 36 4.087 18.073 12.795 1.00 0.32 C ATOM 538 CG LYS A 36 4.314 18.222 14.323 1.00 0.40 C ATOM 539 CD LYS A 36 3.347 19.268 14.931 1.00 0.51 C ATOM 540 CE LYS A 36 3.566 19.372 16.451 1.00 0.80 C ATOM 541 NZ LYS A 36 3.259 18.071 17.117 1.00 1.06 N ATOM 0 H LYS A 36 3.971 18.178 10.324 1.00 0.25 H new ATOM 0 HA LYS A 36 3.626 20.148 12.343 1.00 0.26 H new ATOM 0 HB2 LYS A 36 3.063 17.748 12.612 1.00 0.32 H new ATOM 0 HB3 LYS A 36 4.743 17.294 12.407 1.00 0.32 H new ATOM 0 HG2 LYS A 36 4.166 17.259 14.811 1.00 0.40 H new ATOM 0 HG3 LYS A 36 5.345 18.521 14.513 1.00 0.40 H new ATOM 0 HD2 LYS A 36 3.511 20.240 14.465 1.00 0.51 H new ATOM 0 HD3 LYS A 36 2.315 18.985 14.723 1.00 0.51 H new ATOM 0 HE2 LYS A 36 4.598 19.657 16.656 1.00 0.80 H new ATOM 0 HE3 LYS A 36 2.931 20.156 16.863 1.00 0.80 H new ATOM 0 HZ1 LYS A 36 3.130 18.225 18.137 1.00 1.06 H new ATOM 0 HZ2 LYS A 36 2.387 17.672 16.714 1.00 1.06 H new ATOM 0 HZ3 LYS A 36 4.046 17.408 16.964 1.00 1.06 H new ATOM 555 N GLN A 37 6.779 19.205 11.966 1.00 0.32 N ATOM 556 CA GLN A 37 8.176 19.672 12.238 1.00 0.39 C ATOM 557 C GLN A 37 8.312 21.152 11.844 1.00 0.34 C ATOM 558 O GLN A 37 8.732 21.973 12.635 1.00 0.44 O ATOM 559 CB GLN A 37 9.141 18.767 11.426 1.00 0.50 C ATOM 560 CG GLN A 37 10.621 19.055 11.811 1.00 0.62 C ATOM 561 CD GLN A 37 11.167 20.366 11.207 1.00 0.84 C ATOM 562 OE1 GLN A 37 12.124 20.936 11.698 1.00 1.27 O ATOM 563 NE2 GLN A 37 10.612 20.887 10.151 1.00 1.16 N ATOM 0 H GLN A 37 6.711 18.307 11.487 1.00 0.32 H new ATOM 0 HA GLN A 37 8.421 19.597 13.297 1.00 0.39 H new ATOM 0 HB2 GLN A 37 8.909 17.719 11.614 1.00 0.50 H new ATOM 0 HB3 GLN A 37 8.998 18.939 10.359 1.00 0.50 H new ATOM 0 HG2 GLN A 37 10.704 19.102 12.897 1.00 0.62 H new ATOM 0 HG3 GLN A 37 11.243 18.224 11.479 1.00 0.62 H new ATOM 0 HE21 GLN A 37 9.809 20.430 9.719 1.00 1.16 H new ATOM 0 HE22 GLN A 37 10.980 21.752 9.755 1.00 1.16 H new ATOM 572 N TYR A 38 7.933 21.437 10.624 1.00 0.26 N ATOM 573 CA TYR A 38 8.007 22.837 10.098 1.00 0.27 C ATOM 574 C TYR A 38 7.199 23.807 10.974 1.00 0.27 C ATOM 575 O TYR A 38 7.725 24.778 11.474 1.00 0.46 O ATOM 576 CB TYR A 38 7.466 22.853 8.645 1.00 0.40 C ATOM 577 CG TYR A 38 7.379 24.306 8.138 1.00 0.58 C ATOM 578 CD1 TYR A 38 8.523 25.068 7.992 1.00 0.71 C ATOM 579 CD2 TYR A 38 6.155 24.874 7.832 1.00 0.93 C ATOM 580 CE1 TYR A 38 8.448 26.372 7.550 1.00 0.93 C ATOM 581 CE2 TYR A 38 6.080 26.180 7.388 1.00 1.19 C ATOM 582 CZ TYR A 38 7.227 26.937 7.246 1.00 1.11 C ATOM 583 OH TYR A 38 7.151 28.244 6.810 1.00 1.40 O ATOM 0 H TYR A 38 7.571 20.752 9.961 1.00 0.26 H new ATOM 0 HA TYR A 38 9.046 23.167 10.116 1.00 0.27 H new ATOM 0 HB2 TYR A 38 8.120 22.270 7.997 1.00 0.40 H new ATOM 0 HB3 TYR A 38 6.482 22.385 8.608 1.00 0.40 H new ATOM 0 HD1 TYR A 38 9.485 24.638 8.227 1.00 0.71 H new ATOM 0 HD2 TYR A 38 5.252 24.292 7.941 1.00 0.93 H new ATOM 0 HE1 TYR A 38 9.351 26.955 7.441 1.00 0.93 H new ATOM 0 HE2 TYR A 38 5.119 26.612 7.150 1.00 1.19 H new ATOM 0 HH TYR A 38 6.215 28.479 6.641 1.00 1.40 H new ATOM 593 N ALA A 39 5.936 23.519 11.138 1.00 0.22 N ATOM 594 CA ALA A 39 5.041 24.383 11.963 1.00 0.30 C ATOM 595 C ALA A 39 5.596 24.620 13.364 1.00 0.32 C ATOM 596 O ALA A 39 5.489 25.709 13.884 1.00 0.38 O ATOM 597 CB ALA A 39 3.675 23.713 12.054 1.00 0.42 C ATOM 0 H ALA A 39 5.478 22.706 10.727 1.00 0.22 H new ATOM 0 HA ALA A 39 4.965 25.358 11.482 1.00 0.30 H new ATOM 0 HB1 ALA A 39 3.006 24.330 12.654 1.00 0.42 H new ATOM 0 HB2 ALA A 39 3.260 23.595 11.053 1.00 0.42 H new ATOM 0 HB3 ALA A 39 3.781 22.733 12.520 1.00 0.42 H new ATOM 603 N ASN A 40 6.170 23.596 13.940 1.00 0.37 N ATOM 604 CA ASN A 40 6.750 23.724 15.311 1.00 0.44 C ATOM 605 C ASN A 40 7.892 24.738 15.198 1.00 0.41 C ATOM 606 O ASN A 40 7.882 25.734 15.896 1.00 0.48 O ATOM 607 CB ASN A 40 7.260 22.335 15.759 1.00 0.57 C ATOM 608 CG ASN A 40 7.685 22.324 17.240 1.00 0.81 C ATOM 609 OD1 ASN A 40 8.168 21.326 17.738 1.00 1.12 O ATOM 610 ND2 ASN A 40 7.533 23.384 17.987 1.00 0.88 N ATOM 0 H ASN A 40 6.263 22.672 13.518 1.00 0.37 H new ATOM 0 HA ASN A 40 6.025 24.064 16.051 1.00 0.44 H new ATOM 0 HB2 ASN A 40 6.477 21.594 15.602 1.00 0.57 H new ATOM 0 HB3 ASN A 40 8.106 22.042 15.137 1.00 0.57 H new ATOM 0 HD21 ASN A 40 7.817 23.363 18.966 1.00 0.88 H new ATOM 0 HD22 ASN A 40 7.130 24.233 17.591 1.00 0.88 H new ATOM 617 N ASP A 41 8.832 24.443 14.327 1.00 0.39 N ATOM 618 CA ASP A 41 10.012 25.338 14.088 1.00 0.41 C ATOM 619 C ASP A 41 9.546 26.802 14.033 1.00 0.33 C ATOM 620 O ASP A 41 10.035 27.658 14.745 1.00 0.43 O ATOM 621 CB ASP A 41 10.665 24.936 12.763 1.00 0.48 C ATOM 622 CG ASP A 41 11.889 25.818 12.458 1.00 0.68 C ATOM 623 OD1 ASP A 41 12.839 25.720 13.218 1.00 0.90 O ATOM 624 OD2 ASP A 41 11.801 26.541 11.480 1.00 0.91 O ATOM 0 H ASP A 41 8.829 23.597 13.758 1.00 0.39 H new ATOM 0 HA ASP A 41 10.735 25.236 14.897 1.00 0.41 H new ATOM 0 HB2 ASP A 41 10.968 23.890 12.806 1.00 0.48 H new ATOM 0 HB3 ASP A 41 9.939 25.024 11.955 1.00 0.48 H new ATOM 629 N ASN A 42 8.590 27.004 13.159 1.00 0.25 N ATOM 630 CA ASN A 42 7.974 28.346 12.930 1.00 0.27 C ATOM 631 C ASN A 42 7.421 28.930 14.251 1.00 0.33 C ATOM 632 O ASN A 42 7.810 30.011 14.651 1.00 0.44 O ATOM 633 CB ASN A 42 6.866 28.154 11.872 1.00 0.30 C ATOM 634 CG ASN A 42 6.202 29.490 11.505 1.00 0.34 C ATOM 635 OD1 ASN A 42 5.651 30.177 12.342 1.00 0.49 O ATOM 636 ND2 ASN A 42 6.225 29.900 10.265 1.00 0.37 N ATOM 0 H ASN A 42 8.199 26.265 12.575 1.00 0.25 H new ATOM 0 HA ASN A 42 8.712 29.064 12.571 1.00 0.27 H new ATOM 0 HB2 ASN A 42 7.291 27.699 10.977 1.00 0.30 H new ATOM 0 HB3 ASN A 42 6.113 27.464 12.253 1.00 0.30 H new ATOM 0 HD21 ASN A 42 5.785 30.785 10.012 1.00 0.37 H new ATOM 0 HD22 ASN A 42 6.683 29.336 9.550 1.00 0.37 H new ATOM 643 N GLY A 43 6.534 28.195 14.878 1.00 0.34 N ATOM 644 CA GLY A 43 5.902 28.620 16.169 1.00 0.46 C ATOM 645 C GLY A 43 4.380 28.765 16.031 1.00 0.42 C ATOM 646 O GLY A 43 3.788 29.663 16.601 1.00 0.49 O ATOM 0 H GLY A 43 6.212 27.289 14.537 1.00 0.34 H new ATOM 0 HA2 GLY A 43 6.130 27.889 16.945 1.00 0.46 H new ATOM 0 HA3 GLY A 43 6.331 29.569 16.490 1.00 0.46 H new ATOM 650 N VAL A 44 3.812 27.866 15.266 1.00 0.38 N ATOM 651 CA VAL A 44 2.333 27.831 15.004 1.00 0.38 C ATOM 652 C VAL A 44 1.815 26.398 15.215 1.00 0.41 C ATOM 653 O VAL A 44 1.395 25.736 14.287 1.00 0.59 O ATOM 654 CB VAL A 44 2.067 28.323 13.535 1.00 0.42 C ATOM 655 CG1 VAL A 44 2.150 29.858 13.448 1.00 0.53 C ATOM 656 CG2 VAL A 44 3.039 27.667 12.532 1.00 0.42 C ATOM 0 H VAL A 44 4.331 27.126 14.793 1.00 0.38 H new ATOM 0 HA VAL A 44 1.804 28.489 15.693 1.00 0.38 H new ATOM 0 HB VAL A 44 1.056 28.016 13.265 1.00 0.42 H new ATOM 0 HG11 VAL A 44 1.963 30.175 12.422 1.00 0.53 H new ATOM 0 HG12 VAL A 44 1.403 30.301 14.107 1.00 0.53 H new ATOM 0 HG13 VAL A 44 3.143 30.187 13.753 1.00 0.53 H new ATOM 0 HG21 VAL A 44 2.825 28.031 11.527 1.00 0.42 H new ATOM 0 HG22 VAL A 44 4.065 27.922 12.800 1.00 0.42 H new ATOM 0 HG23 VAL A 44 2.915 26.584 12.560 1.00 0.42 H new ATOM 666 N ASP A 45 1.864 25.957 16.445 1.00 0.40 N ATOM 667 CA ASP A 45 1.397 24.580 16.808 1.00 0.52 C ATOM 668 C ASP A 45 0.411 24.518 17.999 1.00 0.46 C ATOM 669 O ASP A 45 0.791 24.197 19.109 1.00 0.62 O ATOM 670 CB ASP A 45 2.673 23.715 17.087 1.00 0.75 C ATOM 671 CG ASP A 45 3.658 24.421 18.044 1.00 0.89 C ATOM 672 OD1 ASP A 45 4.278 25.372 17.591 1.00 1.01 O ATOM 673 OD2 ASP A 45 3.733 23.969 19.175 1.00 1.18 O ATOM 0 H ASP A 45 2.215 26.503 17.232 1.00 0.40 H new ATOM 0 HA ASP A 45 0.817 24.192 15.971 1.00 0.52 H new ATOM 0 HB2 ASP A 45 2.375 22.758 17.516 1.00 0.75 H new ATOM 0 HB3 ASP A 45 3.176 23.499 16.145 1.00 0.75 H new ATOM 678 N GLY A 46 -0.837 24.831 17.730 1.00 0.37 N ATOM 679 CA GLY A 46 -1.909 24.812 18.785 1.00 0.36 C ATOM 680 C GLY A 46 -2.920 23.712 18.423 1.00 0.34 C ATOM 681 O GLY A 46 -3.133 22.774 19.168 1.00 0.44 O ATOM 0 H GLY A 46 -1.166 25.105 16.804 1.00 0.37 H new ATOM 0 HA2 GLY A 46 -1.474 24.620 19.766 1.00 0.36 H new ATOM 0 HA3 GLY A 46 -2.405 25.781 18.840 1.00 0.36 H new ATOM 685 N GLU A 47 -3.502 23.887 17.267 1.00 0.31 N ATOM 686 CA GLU A 47 -4.519 22.952 16.684 1.00 0.33 C ATOM 687 C GLU A 47 -3.792 22.525 15.416 1.00 0.27 C ATOM 688 O GLU A 47 -3.379 23.390 14.672 1.00 0.29 O ATOM 689 CB GLU A 47 -5.808 23.748 16.381 1.00 0.39 C ATOM 690 CG GLU A 47 -6.839 22.929 15.548 1.00 0.43 C ATOM 691 CD GLU A 47 -6.319 22.621 14.120 1.00 0.38 C ATOM 692 OE1 GLU A 47 -6.038 23.572 13.406 1.00 0.44 O ATOM 693 OE2 GLU A 47 -6.231 21.439 13.828 1.00 0.43 O ATOM 0 H GLU A 47 -3.302 24.687 16.667 1.00 0.31 H new ATOM 0 HA GLU A 47 -4.832 22.115 17.308 1.00 0.33 H new ATOM 0 HB2 GLU A 47 -6.269 24.057 17.319 1.00 0.39 H new ATOM 0 HB3 GLU A 47 -5.549 24.657 15.839 1.00 0.39 H new ATOM 0 HG2 GLU A 47 -7.060 21.994 16.063 1.00 0.43 H new ATOM 0 HG3 GLU A 47 -7.774 23.485 15.481 1.00 0.43 H new ATOM 700 N TRP A 48 -3.643 21.248 15.180 1.00 0.27 N ATOM 701 CA TRP A 48 -2.920 20.825 13.940 1.00 0.22 C ATOM 702 C TRP A 48 -3.493 19.515 13.375 1.00 0.23 C ATOM 703 O TRP A 48 -3.172 18.448 13.864 1.00 0.30 O ATOM 704 CB TRP A 48 -1.514 20.694 14.359 1.00 0.22 C ATOM 705 CG TRP A 48 -0.428 21.008 13.328 1.00 0.19 C ATOM 706 CD1 TRP A 48 0.828 21.189 13.776 1.00 0.26 C ATOM 707 CD2 TRP A 48 -0.451 21.160 11.980 1.00 0.19 C ATOM 708 NE1 TRP A 48 1.513 21.441 12.687 1.00 0.28 N ATOM 709 CE2 TRP A 48 0.833 21.447 11.557 1.00 0.24 C ATOM 710 CE3 TRP A 48 -1.449 21.092 11.033 1.00 0.25 C ATOM 711 CZ2 TRP A 48 1.114 21.658 10.228 1.00 0.28 C ATOM 712 CZ3 TRP A 48 -1.173 21.304 9.703 1.00 0.30 C ATOM 713 CH2 TRP A 48 0.102 21.583 9.301 1.00 0.31 C ATOM 0 H TRP A 48 -3.981 20.493 15.776 1.00 0.27 H new ATOM 0 HA TRP A 48 -3.028 21.543 13.127 1.00 0.22 H new ATOM 0 HB2 TRP A 48 -1.359 21.347 15.218 1.00 0.22 H new ATOM 0 HB3 TRP A 48 -1.362 19.671 14.704 1.00 0.22 H new ATOM 0 HD1 TRP A 48 1.187 21.139 14.793 1.00 0.26 H new ATOM 0 HE1 TRP A 48 2.516 21.622 12.712 1.00 0.28 H new ATOM 0 HE3 TRP A 48 -2.461 20.869 11.339 1.00 0.25 H new ATOM 0 HZ2 TRP A 48 2.123 21.881 9.914 1.00 0.28 H new ATOM 0 HZ3 TRP A 48 -1.967 21.250 8.973 1.00 0.30 H new ATOM 0 HH2 TRP A 48 0.315 21.745 8.255 1.00 0.31 H new ATOM 724 N THR A 49 -4.321 19.612 12.373 1.00 0.23 N ATOM 725 CA THR A 49 -4.915 18.370 11.777 1.00 0.25 C ATOM 726 C THR A 49 -5.121 18.568 10.294 1.00 0.23 C ATOM 727 O THR A 49 -4.733 19.581 9.767 1.00 0.29 O ATOM 728 CB THR A 49 -6.265 18.025 12.412 1.00 0.29 C ATOM 729 OG1 THR A 49 -6.212 18.461 13.764 1.00 0.36 O ATOM 730 CG2 THR A 49 -6.276 16.500 12.568 1.00 0.33 C ATOM 0 H THR A 49 -4.614 20.488 11.940 1.00 0.23 H new ATOM 0 HA THR A 49 -4.221 17.551 11.967 1.00 0.25 H new ATOM 0 HB THR A 49 -7.090 18.444 11.835 1.00 0.29 H new ATOM 0 HG1 THR A 49 -6.345 19.431 13.800 1.00 0.36 H new ATOM 0 HG21 THR A 49 -7.218 16.187 13.018 1.00 0.33 H new ATOM 0 HG22 THR A 49 -6.169 16.033 11.589 1.00 0.33 H new ATOM 0 HG23 THR A 49 -5.449 16.194 13.208 1.00 0.33 H new ATOM 738 N TYR A 50 -5.734 17.614 9.649 1.00 0.27 N ATOM 739 CA TYR A 50 -5.969 17.717 8.180 1.00 0.29 C ATOM 740 C TYR A 50 -7.412 17.924 7.680 1.00 0.37 C ATOM 741 O TYR A 50 -8.384 17.756 8.390 1.00 0.49 O ATOM 742 CB TYR A 50 -5.280 16.436 7.631 1.00 0.34 C ATOM 743 CG TYR A 50 -6.195 15.391 6.983 1.00 0.37 C ATOM 744 CD1 TYR A 50 -6.502 15.460 5.643 1.00 0.35 C ATOM 745 CD2 TYR A 50 -6.707 14.354 7.736 1.00 0.60 C ATOM 746 CE1 TYR A 50 -7.308 14.505 5.056 1.00 0.46 C ATOM 747 CE2 TYR A 50 -7.512 13.398 7.154 1.00 0.70 C ATOM 748 CZ TYR A 50 -7.821 13.463 5.811 1.00 0.61 C ATOM 749 OH TYR A 50 -8.620 12.479 5.261 1.00 0.77 O ATOM 0 H TYR A 50 -6.086 16.759 10.081 1.00 0.27 H new ATOM 0 HA TYR A 50 -5.556 18.652 7.801 1.00 0.29 H new ATOM 0 HB2 TYR A 50 -4.534 16.738 6.896 1.00 0.34 H new ATOM 0 HB3 TYR A 50 -4.744 15.958 8.451 1.00 0.34 H new ATOM 0 HD1 TYR A 50 -6.109 16.269 5.045 1.00 0.35 H new ATOM 0 HD2 TYR A 50 -6.475 14.291 8.789 1.00 0.60 H new ATOM 0 HE1 TYR A 50 -7.540 14.571 4.003 1.00 0.46 H new ATOM 0 HE2 TYR A 50 -7.904 12.591 7.755 1.00 0.70 H new ATOM 0 HH TYR A 50 -8.876 11.838 5.957 1.00 0.77 H new ATOM 759 N ASP A 51 -7.438 18.294 6.425 1.00 0.35 N ATOM 760 CA ASP A 51 -8.662 18.589 5.622 1.00 0.45 C ATOM 761 C ASP A 51 -8.760 17.616 4.460 1.00 0.43 C ATOM 762 O ASP A 51 -7.850 17.472 3.667 1.00 0.43 O ATOM 763 CB ASP A 51 -8.540 20.053 5.163 1.00 0.46 C ATOM 764 CG ASP A 51 -9.561 20.406 4.075 1.00 0.58 C ATOM 765 OD1 ASP A 51 -9.255 20.118 2.930 1.00 0.55 O ATOM 766 OD2 ASP A 51 -10.594 20.942 4.445 1.00 0.93 O ATOM 0 H ASP A 51 -6.582 18.412 5.883 1.00 0.35 H new ATOM 0 HA ASP A 51 -9.578 18.465 6.199 1.00 0.45 H new ATOM 0 HB2 ASP A 51 -8.681 20.713 6.019 1.00 0.46 H new ATOM 0 HB3 ASP A 51 -7.533 20.231 4.785 1.00 0.46 H new ATOM 829 N THR A 56 -5.803 18.994 1.913 1.00 0.29 N ATOM 830 CA THR A 56 -4.941 20.055 2.528 1.00 0.30 C ATOM 831 C THR A 56 -4.757 19.697 4.003 1.00 0.26 C ATOM 832 O THR A 56 -5.450 18.848 4.523 1.00 0.31 O ATOM 833 CB THR A 56 -5.669 21.404 2.357 1.00 0.39 C ATOM 834 OG1 THR A 56 -5.822 21.614 0.960 1.00 0.51 O ATOM 835 CG2 THR A 56 -4.823 22.589 2.789 1.00 0.46 C ATOM 0 HA THR A 56 -3.960 20.126 2.058 1.00 0.30 H new ATOM 0 HB THR A 56 -6.587 21.351 2.943 1.00 0.39 H new ATOM 0 HG1 THR A 56 -6.076 20.772 0.529 1.00 0.51 H new ATOM 0 HG21 THR A 56 -5.387 23.510 2.646 1.00 0.46 H new ATOM 0 HG22 THR A 56 -4.560 22.484 3.842 1.00 0.46 H new ATOM 0 HG23 THR A 56 -3.913 22.624 2.190 1.00 0.46 H new ATOM 843 N PHE A 57 -3.825 20.351 4.642 1.00 0.27 N ATOM 844 CA PHE A 57 -3.566 20.078 6.082 1.00 0.25 C ATOM 845 C PHE A 57 -3.793 21.466 6.687 1.00 0.25 C ATOM 846 O PHE A 57 -3.501 22.462 6.059 1.00 0.40 O ATOM 847 CB PHE A 57 -2.132 19.567 6.201 1.00 0.30 C ATOM 848 CG PHE A 57 -2.089 18.352 7.152 1.00 0.28 C ATOM 849 CD1 PHE A 57 -2.382 18.478 8.489 1.00 0.33 C ATOM 850 CD2 PHE A 57 -1.776 17.094 6.656 1.00 0.33 C ATOM 851 CE1 PHE A 57 -2.372 17.387 9.328 1.00 0.32 C ATOM 852 CE2 PHE A 57 -1.765 15.994 7.496 1.00 0.36 C ATOM 853 CZ PHE A 57 -2.066 16.145 8.834 1.00 0.32 C ATOM 0 H PHE A 57 -3.229 21.066 4.225 1.00 0.27 H new ATOM 0 HA PHE A 57 -4.181 19.325 6.575 1.00 0.25 H new ATOM 0 HB2 PHE A 57 -1.754 19.285 5.218 1.00 0.30 H new ATOM 0 HB3 PHE A 57 -1.484 20.358 6.577 1.00 0.30 H new ATOM 0 HD1 PHE A 57 -2.625 19.452 8.889 1.00 0.33 H new ATOM 0 HD2 PHE A 57 -1.540 16.973 5.609 1.00 0.33 H new ATOM 0 HE1 PHE A 57 -2.605 17.509 10.375 1.00 0.32 H new ATOM 0 HE2 PHE A 57 -1.521 15.018 7.104 1.00 0.36 H new ATOM 0 HZ PHE A 57 -2.061 15.287 9.490 1.00 0.32 H new ATOM 863 N THR A 58 -4.294 21.528 7.884 1.00 0.21 N ATOM 864 CA THR A 58 -4.552 22.865 8.510 1.00 0.22 C ATOM 865 C THR A 58 -4.081 22.966 9.943 1.00 0.22 C ATOM 866 O THR A 58 -4.239 22.064 10.741 1.00 0.29 O ATOM 867 CB THR A 58 -6.017 23.185 8.595 1.00 0.27 C ATOM 868 OG1 THR A 58 -6.676 22.667 7.443 1.00 0.34 O ATOM 869 CG2 THR A 58 -6.281 24.697 8.508 1.00 0.38 C ATOM 0 H THR A 58 -4.537 20.721 8.459 1.00 0.21 H new ATOM 0 HA THR A 58 -4.005 23.546 7.858 1.00 0.22 H new ATOM 0 HB THR A 58 -6.367 22.768 9.540 1.00 0.27 H new ATOM 0 HG1 THR A 58 -7.633 22.871 7.494 1.00 0.34 H new ATOM 0 HG21 THR A 58 -7.353 24.884 8.574 1.00 0.38 H new ATOM 0 HG22 THR A 58 -5.774 25.203 9.330 1.00 0.38 H new ATOM 0 HG23 THR A 58 -5.904 25.078 7.559 1.00 0.38 H new ATOM 877 N VAL A 59 -3.539 24.111 10.198 1.00 0.21 N ATOM 878 CA VAL A 59 -3.016 24.425 11.541 1.00 0.21 C ATOM 879 C VAL A 59 -3.613 25.762 11.988 1.00 0.22 C ATOM 880 O VAL A 59 -3.766 26.690 11.222 1.00 0.34 O ATOM 881 CB VAL A 59 -1.516 24.434 11.367 1.00 0.21 C ATOM 882 CG1 VAL A 59 -1.127 25.421 10.321 1.00 0.25 C ATOM 883 CG2 VAL A 59 -0.765 24.633 12.670 1.00 0.30 C ATOM 0 H VAL A 59 -3.434 24.861 9.515 1.00 0.21 H new ATOM 0 HA VAL A 59 -3.281 23.714 12.324 1.00 0.21 H new ATOM 0 HB VAL A 59 -1.218 23.443 11.025 1.00 0.21 H new ATOM 0 HG11 VAL A 59 -0.043 25.419 10.204 1.00 0.25 H new ATOM 0 HG12 VAL A 59 -1.595 25.151 9.374 1.00 0.25 H new ATOM 0 HG13 VAL A 59 -1.458 26.416 10.619 1.00 0.25 H new ATOM 0 HG21 VAL A 59 0.308 24.630 12.476 1.00 0.30 H new ATOM 0 HG22 VAL A 59 -1.051 25.587 13.113 1.00 0.30 H new ATOM 0 HG23 VAL A 59 -1.012 23.825 13.359 1.00 0.30 H new ATOM 893 N THR A 60 -3.943 25.800 13.242 1.00 0.24 N ATOM 894 CA THR A 60 -4.540 27.028 13.857 1.00 0.26 C ATOM 895 C THR A 60 -3.869 27.228 15.220 1.00 0.27 C ATOM 896 O THR A 60 -3.257 26.311 15.732 1.00 0.32 O ATOM 897 CB THR A 60 -6.077 26.803 13.993 1.00 0.31 C ATOM 898 OG1 THR A 60 -6.541 26.568 12.668 1.00 0.51 O ATOM 899 CG2 THR A 60 -6.833 28.074 14.417 1.00 0.36 C ATOM 0 H THR A 60 -3.825 25.019 13.887 1.00 0.24 H new ATOM 0 HA THR A 60 -4.380 27.920 13.251 1.00 0.26 H new ATOM 0 HB THR A 60 -6.243 26.011 14.723 1.00 0.31 H new ATOM 0 HG1 THR A 60 -6.531 25.606 12.484 1.00 0.51 H new ATOM 0 HG21 THR A 60 -7.898 27.855 14.495 1.00 0.36 H new ATOM 0 HG22 THR A 60 -6.461 28.413 15.384 1.00 0.36 H new ATOM 0 HG23 THR A 60 -6.677 28.855 13.673 1.00 0.36 H new