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 7 THR OG1 : rot 41:sc= 1.18 USER MOD Set 1.2: A 9 LYS NZ :NH3+ -105:sc= -1.74 (180deg=-2.18!) USER MOD Single : A 6 THR OG1 : rot 27:sc= 0.337 USER MOD Single : A 8 TYR OH : rot -154:sc= 0.331 USER MOD Single : A 13 ASN : amide:sc= -0.132 K(o=-0.13,f=-1.2) USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.219 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc= -0.331 USER MOD Single : A 30 THR OG1 : rot -89:sc= 0.331 USER MOD Single : A 33 LYS NZ :NH3+ 153:sc= -1.17 (180deg=-1.74) USER MOD Single : A 36 LYS NZ :NH3+ -133:sc= -2.89 (180deg=-5.48!) USER MOD Single : A 37 GLN : amide:sc= -0.211 X(o=-0.21,f=-0.21) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 42 ASN : amide:sc= -1.97! K(o=-2!,f=-0.39) USER MOD Single : A 49 THR OG1 : rot 180:sc= -0.235 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 THR OG1 : rot 26:sc= 0.403 USER MOD Single : A 58 THR OG1 : rot 180:sc= -0.133 USER MOD Single : A 60 THR OG1 : rot 100:sc= 0.41 USER MOD ----------------------------------------------------------------- ATOM 76 N THR A 6 4.611 11.619 -3.119 1.00 0.31 N ATOM 77 CA THR A 6 3.319 12.251 -3.517 1.00 0.45 C ATOM 78 C THR A 6 3.322 13.650 -2.890 1.00 0.37 C ATOM 79 O THR A 6 4.008 13.873 -1.910 1.00 0.45 O ATOM 80 CB THR A 6 2.160 11.387 -2.960 1.00 0.69 C ATOM 81 OG1 THR A 6 2.396 10.102 -3.524 1.00 0.82 O ATOM 82 CG2 THR A 6 0.785 11.805 -3.534 1.00 0.96 C ATOM 0 HA THR A 6 3.194 12.323 -4.597 1.00 0.45 H new ATOM 0 HB THR A 6 2.135 11.460 -1.873 1.00 0.69 H new ATOM 0 HG1 THR A 6 3.353 9.995 -3.706 1.00 0.82 H new ATOM 0 HG21 THR A 6 0.006 11.169 -3.113 1.00 0.96 H new ATOM 0 HG22 THR A 6 0.584 12.845 -3.276 1.00 0.96 H new ATOM 0 HG23 THR A 6 0.795 11.696 -4.618 1.00 0.96 H new ATOM 90 N THR A 7 2.564 14.557 -3.452 1.00 0.36 N ATOM 91 CA THR A 7 2.520 15.937 -2.888 1.00 0.30 C ATOM 92 C THR A 7 1.121 16.240 -2.332 1.00 0.25 C ATOM 93 O THR A 7 0.121 15.894 -2.931 1.00 0.39 O ATOM 94 CB THR A 7 2.923 16.918 -4.026 1.00 0.44 C ATOM 95 OG1 THR A 7 2.870 18.224 -3.460 1.00 0.48 O ATOM 96 CG2 THR A 7 1.909 16.933 -5.191 1.00 0.57 C ATOM 0 H THR A 7 1.978 14.402 -4.272 1.00 0.36 H new ATOM 0 HA THR A 7 3.214 16.046 -2.054 1.00 0.30 H new ATOM 0 HB THR A 7 3.897 16.615 -4.409 1.00 0.44 H new ATOM 0 HG1 THR A 7 3.249 18.205 -2.557 1.00 0.48 H new ATOM 0 HG21 THR A 7 2.243 17.635 -5.955 1.00 0.57 H new ATOM 0 HG22 THR A 7 1.836 15.935 -5.623 1.00 0.57 H new ATOM 0 HG23 THR A 7 0.931 17.239 -4.819 1.00 0.57 H new ATOM 104 N TYR A 8 1.113 16.881 -1.192 1.00 0.28 N ATOM 105 CA TYR A 8 -0.170 17.255 -0.514 1.00 0.24 C ATOM 106 C TYR A 8 -0.117 18.748 -0.255 1.00 0.23 C ATOM 107 O TYR A 8 0.910 19.362 -0.472 1.00 0.28 O ATOM 108 CB TYR A 8 -0.293 16.497 0.795 1.00 0.27 C ATOM 109 CG TYR A 8 -1.755 16.393 1.263 1.00 0.27 C ATOM 110 CD1 TYR A 8 -2.657 15.661 0.512 1.00 0.34 C ATOM 111 CD2 TYR A 8 -2.192 17.000 2.422 1.00 0.37 C ATOM 112 CE1 TYR A 8 -3.968 15.537 0.912 1.00 0.40 C ATOM 113 CE2 TYR A 8 -3.508 16.873 2.824 1.00 0.41 C ATOM 114 CZ TYR A 8 -4.407 16.142 2.072 1.00 0.40 C ATOM 115 OH TYR A 8 -5.726 16.003 2.456 1.00 0.50 O ATOM 0 H TYR A 8 1.955 17.167 -0.692 1.00 0.28 H new ATOM 0 HA TYR A 8 -1.032 17.004 -1.132 1.00 0.24 H new ATOM 0 HB2 TYR A 8 0.122 15.496 0.675 1.00 0.27 H new ATOM 0 HB3 TYR A 8 0.299 16.998 1.561 1.00 0.27 H new ATOM 0 HD1 TYR A 8 -2.329 15.181 -0.398 1.00 0.34 H new ATOM 0 HD2 TYR A 8 -1.502 17.578 3.019 1.00 0.37 H new ATOM 0 HE1 TYR A 8 -4.659 14.962 0.313 1.00 0.40 H new ATOM 0 HE2 TYR A 8 -3.837 17.350 3.735 1.00 0.41 H new ATOM 0 HH TYR A 8 -5.988 16.768 3.009 1.00 0.50 H new ATOM 125 N LYS A 9 -1.216 19.279 0.209 1.00 0.22 N ATOM 126 CA LYS A 9 -1.259 20.753 0.486 1.00 0.24 C ATOM 127 C LYS A 9 -1.678 21.037 1.924 1.00 0.25 C ATOM 128 O LYS A 9 -2.432 20.280 2.499 1.00 0.37 O ATOM 129 CB LYS A 9 -2.257 21.393 -0.514 1.00 0.30 C ATOM 130 CG LYS A 9 -1.939 20.949 -1.967 1.00 0.29 C ATOM 131 CD LYS A 9 -0.571 21.476 -2.435 1.00 0.36 C ATOM 132 CE LYS A 9 -0.110 20.751 -3.715 1.00 0.44 C ATOM 133 NZ LYS A 9 0.017 19.285 -3.457 1.00 0.45 N ATOM 0 H LYS A 9 -2.077 18.769 0.407 1.00 0.22 H new ATOM 0 HA LYS A 9 -0.265 21.181 0.359 1.00 0.24 H new ATOM 0 HB2 LYS A 9 -3.275 21.103 -0.255 1.00 0.30 H new ATOM 0 HB3 LYS A 9 -2.206 22.479 -0.441 1.00 0.30 H new ATOM 0 HG2 LYS A 9 -1.950 19.861 -2.026 1.00 0.29 H new ATOM 0 HG3 LYS A 9 -2.718 21.312 -2.638 1.00 0.29 H new ATOM 0 HD2 LYS A 9 -0.635 22.548 -2.622 1.00 0.36 H new ATOM 0 HD3 LYS A 9 0.167 21.334 -1.646 1.00 0.36 H new ATOM 0 HE2 LYS A 9 -0.825 20.926 -4.519 1.00 0.44 H new ATOM 0 HE3 LYS A 9 0.847 21.154 -4.046 1.00 0.44 H new ATOM 0 HZ1 LYS A 9 1.023 19.032 -3.382 1.00 0.45 H new ATOM 0 HZ2 LYS A 9 -0.468 19.046 -2.569 1.00 0.45 H new ATOM 0 HZ3 LYS A 9 -0.416 18.756 -4.241 1.00 0.45 H new ATOM 147 N LEU A 10 -1.164 22.119 2.454 1.00 0.24 N ATOM 148 CA LEU A 10 -1.482 22.540 3.862 1.00 0.26 C ATOM 149 C LEU A 10 -1.705 24.056 3.993 1.00 0.29 C ATOM 150 O LEU A 10 -0.944 24.809 3.423 1.00 0.37 O ATOM 151 CB LEU A 10 -0.291 22.062 4.723 1.00 0.31 C ATOM 152 CG LEU A 10 -0.134 22.613 6.177 1.00 0.31 C ATOM 153 CD1 LEU A 10 0.441 24.044 6.227 1.00 0.43 C ATOM 154 CD2 LEU A 10 -1.431 22.543 6.995 1.00 0.31 C ATOM 0 H LEU A 10 -0.524 22.743 1.963 1.00 0.24 H new ATOM 0 HA LEU A 10 -2.421 22.095 4.192 1.00 0.26 H new ATOM 0 HB2 LEU A 10 -0.348 20.975 4.788 1.00 0.31 H new ATOM 0 HB3 LEU A 10 0.624 22.302 4.180 1.00 0.31 H new ATOM 0 HG LEU A 10 0.591 21.943 6.639 1.00 0.31 H new ATOM 0 HD11 LEU A 10 0.524 24.367 7.265 1.00 0.43 H new ATOM 0 HD12 LEU A 10 1.427 24.056 5.763 1.00 0.43 H new ATOM 0 HD13 LEU A 10 -0.222 24.721 5.689 1.00 0.43 H new ATOM 0 HD21 LEU A 10 -1.253 22.941 7.994 1.00 0.31 H new ATOM 0 HD22 LEU A 10 -2.204 23.132 6.502 1.00 0.31 H new ATOM 0 HD23 LEU A 10 -1.758 21.506 7.070 1.00 0.31 H new ATOM 166 N VAL A 11 -2.714 24.452 4.732 1.00 0.30 N ATOM 167 CA VAL A 11 -3.027 25.907 4.946 1.00 0.33 C ATOM 168 C VAL A 11 -2.827 26.190 6.441 1.00 0.32 C ATOM 169 O VAL A 11 -3.049 25.331 7.272 1.00 0.36 O ATOM 170 CB VAL A 11 -4.489 26.230 4.628 1.00 0.40 C ATOM 171 CG1 VAL A 11 -4.703 27.766 4.574 1.00 0.47 C ATOM 172 CG2 VAL A 11 -4.882 25.636 3.274 1.00 0.58 C ATOM 0 H VAL A 11 -3.351 23.814 5.209 1.00 0.30 H new ATOM 0 HA VAL A 11 -2.385 26.502 4.297 1.00 0.33 H new ATOM 0 HB VAL A 11 -5.108 25.799 5.415 1.00 0.40 H new ATOM 0 HG11 VAL A 11 -5.747 27.980 4.347 1.00 0.47 H new ATOM 0 HG12 VAL A 11 -4.444 28.204 5.538 1.00 0.47 H new ATOM 0 HG13 VAL A 11 -4.068 28.195 3.799 1.00 0.47 H new ATOM 0 HG21 VAL A 11 -5.924 25.874 3.061 1.00 0.58 H new ATOM 0 HG22 VAL A 11 -4.247 26.057 2.494 1.00 0.58 H new ATOM 0 HG23 VAL A 11 -4.755 24.554 3.301 1.00 0.58 H new ATOM 182 N ILE A 12 -2.424 27.394 6.744 1.00 0.33 N ATOM 183 CA ILE A 12 -2.201 27.775 8.170 1.00 0.37 C ATOM 184 C ILE A 12 -3.145 28.937 8.496 1.00 0.37 C ATOM 185 O ILE A 12 -3.234 29.880 7.739 1.00 0.45 O ATOM 186 CB ILE A 12 -0.735 28.233 8.370 1.00 0.35 C ATOM 187 CG1 ILE A 12 0.220 27.065 7.950 1.00 0.36 C ATOM 188 CG2 ILE A 12 -0.513 28.717 9.838 1.00 0.41 C ATOM 189 CD1 ILE A 12 1.602 27.135 8.629 1.00 0.39 C ATOM 0 H ILE A 12 -2.239 28.132 6.065 1.00 0.33 H new ATOM 0 HA ILE A 12 -2.394 26.924 8.823 1.00 0.37 H new ATOM 0 HB ILE A 12 -0.507 29.089 7.735 1.00 0.35 H new ATOM 0 HG12 ILE A 12 -0.251 26.113 8.197 1.00 0.36 H new ATOM 0 HG13 ILE A 12 0.353 27.084 6.868 1.00 0.36 H new ATOM 0 HG21 ILE A 12 0.522 29.036 9.963 1.00 0.41 H new ATOM 0 HG22 ILE A 12 -1.179 29.554 10.050 1.00 0.41 H new ATOM 0 HG23 ILE A 12 -0.727 27.900 10.527 1.00 0.41 H new ATOM 0 HD11 ILE A 12 2.214 26.297 8.295 1.00 0.39 H new ATOM 0 HD12 ILE A 12 2.092 28.072 8.362 1.00 0.39 H new ATOM 0 HD13 ILE A 12 1.479 27.086 9.711 1.00 0.39 H new ATOM 201 N ASN A 13 -3.820 28.820 9.607 1.00 0.38 N ATOM 202 CA ASN A 13 -4.776 29.866 10.077 1.00 0.40 C ATOM 203 C ASN A 13 -4.389 30.162 11.538 1.00 0.39 C ATOM 204 O ASN A 13 -5.097 29.825 12.468 1.00 0.50 O ATOM 205 CB ASN A 13 -6.212 29.303 9.958 1.00 0.54 C ATOM 206 CG ASN A 13 -6.498 28.949 8.489 1.00 0.72 C ATOM 207 OD1 ASN A 13 -5.974 27.995 7.949 1.00 1.00 O ATOM 208 ND2 ASN A 13 -7.320 29.696 7.804 1.00 0.91 N ATOM 0 H ASN A 13 -3.746 28.015 10.229 1.00 0.38 H new ATOM 0 HA ASN A 13 -4.737 30.784 9.491 1.00 0.40 H new ATOM 0 HB2 ASN A 13 -6.321 28.418 10.585 1.00 0.54 H new ATOM 0 HB3 ASN A 13 -6.934 30.038 10.314 1.00 0.54 H new ATOM 0 HD21 ASN A 13 -7.516 29.476 6.827 1.00 0.91 H new ATOM 0 HD22 ASN A 13 -7.767 30.500 8.245 1.00 0.91 H new ATOM 299 N GLY A 19 -1.713 31.811 5.138 1.00 0.36 N ATOM 300 CA GLY A 19 -1.379 31.415 3.736 1.00 0.41 C ATOM 301 C GLY A 19 -1.275 29.904 3.651 1.00 0.36 C ATOM 302 O GLY A 19 -1.592 29.217 4.602 1.00 0.39 O ATOM 0 HA2 GLY A 19 -2.146 31.777 3.052 1.00 0.41 H new ATOM 0 HA3 GLY A 19 -0.438 31.873 3.431 1.00 0.41 H new ATOM 306 N GLU A 20 -0.846 29.425 2.511 1.00 0.37 N ATOM 307 CA GLU A 20 -0.707 27.950 2.341 1.00 0.35 C ATOM 308 C GLU A 20 0.681 27.599 1.796 1.00 0.32 C ATOM 309 O GLU A 20 1.375 28.410 1.214 1.00 0.41 O ATOM 310 CB GLU A 20 -1.829 27.448 1.380 1.00 0.43 C ATOM 311 CG GLU A 20 -1.610 27.861 -0.105 1.00 0.68 C ATOM 312 CD GLU A 20 -0.470 27.046 -0.766 1.00 1.14 C ATOM 313 OE1 GLU A 20 -0.516 25.828 -0.659 1.00 1.38 O ATOM 314 OE2 GLU A 20 0.389 27.690 -1.346 1.00 1.46 O ATOM 0 H GLU A 20 -0.589 29.986 1.699 1.00 0.37 H new ATOM 0 HA GLU A 20 -0.813 27.456 3.307 1.00 0.35 H new ATOM 0 HB2 GLU A 20 -1.888 26.361 1.441 1.00 0.43 H new ATOM 0 HB3 GLU A 20 -2.788 27.839 1.719 1.00 0.43 H new ATOM 0 HG2 GLU A 20 -2.534 27.713 -0.664 1.00 0.68 H new ATOM 0 HG3 GLU A 20 -1.374 28.924 -0.156 1.00 0.68 H new ATOM 321 N THR A 21 1.011 26.365 2.034 1.00 0.30 N ATOM 322 CA THR A 21 2.300 25.742 1.616 1.00 0.28 C ATOM 323 C THR A 21 1.959 24.327 1.142 1.00 0.24 C ATOM 324 O THR A 21 0.842 23.876 1.298 1.00 0.36 O ATOM 325 CB THR A 21 3.269 25.683 2.823 1.00 0.28 C ATOM 326 OG1 THR A 21 2.550 25.013 3.852 1.00 0.33 O ATOM 327 CG2 THR A 21 3.554 27.081 3.409 1.00 0.38 C ATOM 0 H THR A 21 0.399 25.720 2.534 1.00 0.30 H new ATOM 0 HA THR A 21 2.786 26.316 0.827 1.00 0.28 H new ATOM 0 HB THR A 21 4.201 25.216 2.504 1.00 0.28 H new ATOM 0 HG1 THR A 21 3.113 24.941 4.651 1.00 0.33 H new ATOM 0 HG21 THR A 21 4.238 26.989 4.253 1.00 0.38 H new ATOM 0 HG22 THR A 21 4.005 27.712 2.643 1.00 0.38 H new ATOM 0 HG23 THR A 21 2.620 27.531 3.746 1.00 0.38 H new ATOM 335 N THR A 22 2.926 23.659 0.577 1.00 0.21 N ATOM 336 CA THR A 22 2.688 22.262 0.087 1.00 0.25 C ATOM 337 C THR A 22 3.832 21.369 0.607 1.00 0.24 C ATOM 338 O THR A 22 4.819 21.867 1.118 1.00 0.34 O ATOM 339 CB THR A 22 2.688 22.232 -1.463 1.00 0.32 C ATOM 340 OG1 THR A 22 4.039 22.446 -1.853 1.00 0.41 O ATOM 341 CG2 THR A 22 1.967 23.460 -2.060 1.00 0.39 C ATOM 0 H THR A 22 3.871 24.015 0.431 1.00 0.21 H new ATOM 0 HA THR A 22 1.723 21.905 0.447 1.00 0.25 H new ATOM 0 HB THR A 22 2.223 21.302 -1.790 1.00 0.32 H new ATOM 0 HG1 THR A 22 4.103 22.436 -2.831 1.00 0.41 H new ATOM 0 HG21 THR A 22 1.989 23.401 -3.148 1.00 0.39 H new ATOM 0 HG22 THR A 22 0.932 23.476 -1.718 1.00 0.39 H new ATOM 0 HG23 THR A 22 2.470 24.371 -1.736 1.00 0.39 H new ATOM 349 N THR A 23 3.660 20.082 0.460 1.00 0.22 N ATOM 350 CA THR A 23 4.712 19.114 0.921 1.00 0.24 C ATOM 351 C THR A 23 4.893 17.967 -0.072 1.00 0.25 C ATOM 352 O THR A 23 4.016 17.692 -0.862 1.00 0.29 O ATOM 353 CB THR A 23 4.320 18.521 2.297 1.00 0.32 C ATOM 354 OG1 THR A 23 5.402 17.673 2.654 1.00 0.42 O ATOM 355 CG2 THR A 23 3.118 17.552 2.190 1.00 0.35 C ATOM 0 H THR A 23 2.835 19.653 0.040 1.00 0.22 H new ATOM 0 HA THR A 23 5.650 19.664 0.998 1.00 0.24 H new ATOM 0 HB THR A 23 4.089 19.336 2.982 1.00 0.32 H new ATOM 0 HG1 THR A 23 5.221 17.261 3.524 1.00 0.42 H new ATOM 0 HG21 THR A 23 2.878 17.160 3.178 1.00 0.35 H new ATOM 0 HG22 THR A 23 2.255 18.085 1.791 1.00 0.35 H new ATOM 0 HG23 THR A 23 3.374 16.727 1.525 1.00 0.35 H new ATOM 363 N GLU A 24 6.039 17.350 0.037 1.00 0.27 N ATOM 364 CA GLU A 24 6.449 16.192 -0.810 1.00 0.35 C ATOM 365 C GLU A 24 6.649 15.120 0.274 1.00 0.44 C ATOM 366 O GLU A 24 7.700 15.007 0.875 1.00 0.70 O ATOM 367 CB GLU A 24 7.768 16.529 -1.553 1.00 0.50 C ATOM 368 CG GLU A 24 7.532 17.558 -2.703 1.00 0.63 C ATOM 369 CD GLU A 24 6.934 18.888 -2.197 1.00 0.65 C ATOM 370 OE1 GLU A 24 7.638 19.561 -1.461 1.00 0.83 O ATOM 371 OE2 GLU A 24 5.801 19.148 -2.578 1.00 0.84 O ATOM 0 H GLU A 24 6.747 17.620 0.720 1.00 0.27 H new ATOM 0 HA GLU A 24 5.751 15.899 -1.595 1.00 0.35 H new ATOM 0 HB2 GLU A 24 8.492 16.933 -0.845 1.00 0.50 H new ATOM 0 HB3 GLU A 24 8.199 15.616 -1.964 1.00 0.50 H new ATOM 0 HG2 GLU A 24 8.478 17.758 -3.206 1.00 0.63 H new ATOM 0 HG3 GLU A 24 6.862 17.122 -3.444 1.00 0.63 H new ATOM 378 N ALA A 25 5.601 14.364 0.475 1.00 0.40 N ATOM 379 CA ALA A 25 5.564 13.267 1.494 1.00 0.50 C ATOM 380 C ALA A 25 5.386 11.914 0.817 1.00 0.44 C ATOM 381 O ALA A 25 5.453 11.814 -0.390 1.00 0.53 O ATOM 382 CB ALA A 25 4.398 13.571 2.444 1.00 0.64 C ATOM 0 H ALA A 25 4.731 14.466 -0.048 1.00 0.40 H new ATOM 0 HA ALA A 25 6.500 13.220 2.050 1.00 0.50 H new ATOM 0 HB1 ALA A 25 4.336 12.793 3.205 1.00 0.64 H new ATOM 0 HB2 ALA A 25 4.562 14.536 2.924 1.00 0.64 H new ATOM 0 HB3 ALA A 25 3.466 13.601 1.879 1.00 0.64 H new ATOM 388 N VAL A 26 5.162 10.914 1.624 1.00 0.36 N ATOM 389 CA VAL A 26 4.964 9.523 1.119 1.00 0.36 C ATOM 390 C VAL A 26 3.500 9.167 1.383 1.00 0.41 C ATOM 391 O VAL A 26 2.793 8.721 0.502 1.00 0.57 O ATOM 392 CB VAL A 26 5.921 8.585 1.890 1.00 0.31 C ATOM 393 CG1 VAL A 26 5.699 7.112 1.465 1.00 0.47 C ATOM 394 CG2 VAL A 26 7.385 8.983 1.595 1.00 0.43 C ATOM 0 H VAL A 26 5.106 11.004 2.638 1.00 0.36 H new ATOM 0 HA VAL A 26 5.181 9.426 0.055 1.00 0.36 H new ATOM 0 HB VAL A 26 5.716 8.681 2.956 1.00 0.31 H new ATOM 0 HG11 VAL A 26 6.381 6.467 2.018 1.00 0.47 H new ATOM 0 HG12 VAL A 26 4.671 6.822 1.681 1.00 0.47 H new ATOM 0 HG13 VAL A 26 5.888 7.009 0.397 1.00 0.47 H new ATOM 0 HG21 VAL A 26 8.059 8.321 2.139 1.00 0.43 H new ATOM 0 HG22 VAL A 26 7.577 8.897 0.526 1.00 0.43 H new ATOM 0 HG23 VAL A 26 7.553 10.012 1.912 1.00 0.43 H new ATOM 404 N ASP A 27 3.115 9.389 2.610 1.00 0.37 N ATOM 405 CA ASP A 27 1.724 9.110 3.079 1.00 0.47 C ATOM 406 C ASP A 27 1.273 10.256 4.005 1.00 0.47 C ATOM 407 O ASP A 27 1.976 11.229 4.200 1.00 0.58 O ATOM 408 CB ASP A 27 1.702 7.765 3.845 1.00 0.53 C ATOM 409 CG ASP A 27 2.462 7.904 5.177 1.00 0.61 C ATOM 410 OD1 ASP A 27 3.660 8.115 5.106 1.00 0.76 O ATOM 411 OD2 ASP A 27 1.790 7.796 6.189 1.00 0.88 O ATOM 0 H ASP A 27 3.728 9.766 3.333 1.00 0.37 H new ATOM 0 HA ASP A 27 1.045 9.043 2.229 1.00 0.47 H new ATOM 0 HB2 ASP A 27 0.672 7.462 4.034 1.00 0.53 H new ATOM 0 HB3 ASP A 27 2.158 6.983 3.237 1.00 0.53 H new ATOM 416 N ALA A 28 0.101 10.095 4.560 1.00 0.47 N ATOM 417 CA ALA A 28 -0.462 11.125 5.482 1.00 0.50 C ATOM 418 C ALA A 28 0.477 11.440 6.663 1.00 0.39 C ATOM 419 O ALA A 28 0.752 12.590 6.943 1.00 0.42 O ATOM 420 CB ALA A 28 -1.812 10.615 6.004 1.00 0.67 C ATOM 0 H ALA A 28 -0.498 9.283 4.412 1.00 0.47 H new ATOM 0 HA ALA A 28 -0.583 12.055 4.926 1.00 0.50 H new ATOM 0 HB1 ALA A 28 -2.243 11.353 6.681 1.00 0.67 H new ATOM 0 HB2 ALA A 28 -2.489 10.453 5.165 1.00 0.67 H new ATOM 0 HB3 ALA A 28 -1.665 9.676 6.537 1.00 0.67 H new ATOM 426 N ALA A 29 0.957 10.416 7.327 1.00 0.38 N ATOM 427 CA ALA A 29 1.874 10.635 8.492 1.00 0.37 C ATOM 428 C ALA A 29 3.092 11.481 8.104 1.00 0.29 C ATOM 429 O ALA A 29 3.315 12.517 8.696 1.00 0.31 O ATOM 430 CB ALA A 29 2.323 9.262 9.026 1.00 0.49 C ATOM 0 H ALA A 29 0.754 9.439 7.114 1.00 0.38 H new ATOM 0 HA ALA A 29 1.337 11.185 9.265 1.00 0.37 H new ATOM 0 HB1 ALA A 29 2.992 9.403 9.875 1.00 0.49 H new ATOM 0 HB2 ALA A 29 1.450 8.691 9.342 1.00 0.49 H new ATOM 0 HB3 ALA A 29 2.846 8.719 8.239 1.00 0.49 H new ATOM 436 N THR A 30 3.854 11.035 7.134 1.00 0.28 N ATOM 437 CA THR A 30 5.064 11.824 6.700 1.00 0.25 C ATOM 438 C THR A 30 4.683 13.296 6.496 1.00 0.20 C ATOM 439 O THR A 30 5.318 14.185 7.031 1.00 0.27 O ATOM 440 CB THR A 30 5.622 11.230 5.387 1.00 0.29 C ATOM 441 OG1 THR A 30 4.501 10.879 4.607 1.00 0.31 O ATOM 442 CG2 THR A 30 6.387 9.921 5.649 1.00 0.46 C ATOM 0 H THR A 30 3.697 10.166 6.624 1.00 0.28 H new ATOM 0 HA THR A 30 5.831 11.766 7.473 1.00 0.25 H new ATOM 0 HB THR A 30 6.288 11.953 4.915 1.00 0.29 H new ATOM 0 HG1 THR A 30 4.228 9.962 4.820 1.00 0.31 H new ATOM 0 HG21 THR A 30 6.768 9.527 4.707 1.00 0.46 H new ATOM 0 HG22 THR A 30 7.220 10.116 6.324 1.00 0.46 H new ATOM 0 HG23 THR A 30 5.716 9.192 6.102 1.00 0.46 H new ATOM 450 N ALA A 31 3.654 13.504 5.713 1.00 0.19 N ATOM 451 CA ALA A 31 3.161 14.893 5.434 1.00 0.25 C ATOM 452 C ALA A 31 3.041 15.660 6.746 1.00 0.23 C ATOM 453 O ALA A 31 3.638 16.709 6.899 1.00 0.34 O ATOM 454 CB ALA A 31 1.772 14.849 4.768 1.00 0.31 C ATOM 0 H ALA A 31 3.127 12.764 5.249 1.00 0.19 H new ATOM 0 HA ALA A 31 3.869 15.384 4.766 1.00 0.25 H new ATOM 0 HB1 ALA A 31 1.430 15.865 4.573 1.00 0.31 H new ATOM 0 HB2 ALA A 31 1.836 14.301 3.828 1.00 0.31 H new ATOM 0 HB3 ALA A 31 1.066 14.350 5.432 1.00 0.31 H new ATOM 460 N GLU A 32 2.264 15.092 7.641 1.00 0.21 N ATOM 461 CA GLU A 32 2.052 15.726 8.973 1.00 0.23 C ATOM 462 C GLU A 32 3.404 16.096 9.579 1.00 0.25 C ATOM 463 O GLU A 32 3.569 17.205 10.028 1.00 0.42 O ATOM 464 CB GLU A 32 1.313 14.750 9.913 1.00 0.30 C ATOM 465 CG GLU A 32 0.994 15.486 11.244 1.00 0.41 C ATOM 466 CD GLU A 32 0.201 14.561 12.182 1.00 0.50 C ATOM 467 OE1 GLU A 32 0.783 13.568 12.589 1.00 0.71 O ATOM 468 OE2 GLU A 32 -0.941 14.906 12.439 1.00 0.59 O ATOM 0 H GLU A 32 1.768 14.212 7.500 1.00 0.21 H new ATOM 0 HA GLU A 32 1.447 16.624 8.849 1.00 0.23 H new ATOM 0 HB2 GLU A 32 0.393 14.399 9.446 1.00 0.30 H new ATOM 0 HB3 GLU A 32 1.929 13.871 10.105 1.00 0.30 H new ATOM 0 HG2 GLU A 32 1.920 15.799 11.727 1.00 0.41 H new ATOM 0 HG3 GLU A 32 0.419 16.390 11.040 1.00 0.41 H new ATOM 475 N LYS A 33 4.333 15.175 9.579 1.00 0.24 N ATOM 476 CA LYS A 33 5.683 15.466 10.157 1.00 0.30 C ATOM 477 C LYS A 33 6.376 16.685 9.546 1.00 0.32 C ATOM 478 O LYS A 33 6.778 17.568 10.276 1.00 0.38 O ATOM 479 CB LYS A 33 6.617 14.248 9.976 1.00 0.34 C ATOM 480 CG LYS A 33 6.042 13.014 10.684 1.00 0.36 C ATOM 481 CD LYS A 33 7.018 11.831 10.486 1.00 0.37 C ATOM 482 CE LYS A 33 6.410 10.555 11.083 1.00 0.43 C ATOM 483 NZ LYS A 33 5.179 10.179 10.329 1.00 0.48 N ATOM 0 H LYS A 33 4.217 14.234 9.204 1.00 0.24 H new ATOM 0 HA LYS A 33 5.501 15.682 11.210 1.00 0.30 H new ATOM 0 HB2 LYS A 33 6.746 14.037 8.914 1.00 0.34 H new ATOM 0 HB3 LYS A 33 7.604 14.477 10.378 1.00 0.34 H new ATOM 0 HG2 LYS A 33 5.905 13.217 11.746 1.00 0.36 H new ATOM 0 HG3 LYS A 33 5.061 12.767 10.277 1.00 0.36 H new ATOM 0 HD2 LYS A 33 7.220 11.687 9.425 1.00 0.37 H new ATOM 0 HD3 LYS A 33 7.972 12.050 10.965 1.00 0.37 H new ATOM 0 HE2 LYS A 33 7.135 9.742 11.041 1.00 0.43 H new ATOM 0 HE3 LYS A 33 6.169 10.714 12.134 1.00 0.43 H new ATOM 0 HZ1 LYS A 33 5.030 9.152 10.397 1.00 0.48 H new ATOM 0 HZ2 LYS A 33 4.359 10.675 10.733 1.00 0.48 H new ATOM 0 HZ3 LYS A 33 5.288 10.448 9.330 1.00 0.48 H new ATOM 497 N VAL A 34 6.499 16.721 8.243 1.00 0.32 N ATOM 498 CA VAL A 34 7.181 17.900 7.600 1.00 0.33 C ATOM 499 C VAL A 34 6.441 19.185 7.942 1.00 0.32 C ATOM 500 O VAL A 34 7.021 20.127 8.449 1.00 0.42 O ATOM 501 CB VAL A 34 7.217 17.682 6.056 1.00 0.37 C ATOM 502 CG1 VAL A 34 7.952 18.857 5.368 1.00 0.47 C ATOM 503 CG2 VAL A 34 7.961 16.368 5.729 1.00 0.46 C ATOM 0 H VAL A 34 6.165 16.002 7.601 1.00 0.32 H new ATOM 0 HA VAL A 34 8.200 17.987 7.976 1.00 0.33 H new ATOM 0 HB VAL A 34 6.192 17.629 5.690 1.00 0.37 H new ATOM 0 HG11 VAL A 34 7.971 18.694 4.290 1.00 0.47 H new ATOM 0 HG12 VAL A 34 7.430 19.789 5.585 1.00 0.47 H new ATOM 0 HG13 VAL A 34 8.973 18.917 5.744 1.00 0.47 H new ATOM 0 HG21 VAL A 34 7.983 16.221 4.649 1.00 0.46 H new ATOM 0 HG22 VAL A 34 8.981 16.424 6.108 1.00 0.46 H new ATOM 0 HG23 VAL A 34 7.444 15.531 6.199 1.00 0.46 H new ATOM 513 N PHE A 35 5.169 19.177 7.657 1.00 0.28 N ATOM 514 CA PHE A 35 4.337 20.370 7.948 1.00 0.28 C ATOM 515 C PHE A 35 4.488 20.765 9.427 1.00 0.27 C ATOM 516 O PHE A 35 4.657 21.926 9.740 1.00 0.32 O ATOM 517 CB PHE A 35 2.881 20.020 7.609 1.00 0.29 C ATOM 518 CG PHE A 35 2.561 20.099 6.096 1.00 0.27 C ATOM 519 CD1 PHE A 35 3.099 21.088 5.281 1.00 0.34 C ATOM 520 CD2 PHE A 35 1.696 19.178 5.528 1.00 0.31 C ATOM 521 CE1 PHE A 35 2.779 21.154 3.942 1.00 0.33 C ATOM 522 CE2 PHE A 35 1.375 19.243 4.186 1.00 0.32 C ATOM 523 CZ PHE A 35 1.915 20.233 3.390 1.00 0.28 C ATOM 0 H PHE A 35 4.672 18.393 7.234 1.00 0.28 H new ATOM 0 HA PHE A 35 4.655 21.223 7.349 1.00 0.28 H new ATOM 0 HB2 PHE A 35 2.666 19.013 7.965 1.00 0.29 H new ATOM 0 HB3 PHE A 35 2.218 20.697 8.148 1.00 0.29 H new ATOM 0 HD1 PHE A 35 3.777 21.815 5.703 1.00 0.34 H new ATOM 0 HD2 PHE A 35 1.267 18.400 6.142 1.00 0.31 H new ATOM 0 HE1 PHE A 35 3.206 21.930 3.324 1.00 0.33 H new ATOM 0 HE2 PHE A 35 0.699 18.517 3.758 1.00 0.32 H new ATOM 0 HZ PHE A 35 1.662 20.286 2.341 1.00 0.28 H new ATOM 533 N LYS A 36 4.432 19.787 10.301 1.00 0.31 N ATOM 534 CA LYS A 36 4.566 20.048 11.760 1.00 0.32 C ATOM 535 C LYS A 36 5.918 20.701 12.041 1.00 0.31 C ATOM 536 O LYS A 36 5.912 21.741 12.657 1.00 0.32 O ATOM 537 CB LYS A 36 4.432 18.709 12.536 1.00 0.44 C ATOM 538 CG LYS A 36 4.411 19.006 14.062 1.00 0.58 C ATOM 539 CD LYS A 36 3.987 17.774 14.908 1.00 1.01 C ATOM 540 CE LYS A 36 5.001 16.618 14.828 1.00 1.28 C ATOM 541 NZ LYS A 36 4.955 15.950 13.497 1.00 1.23 N ATOM 0 H LYS A 36 4.297 18.806 10.055 1.00 0.31 H new ATOM 0 HA LYS A 36 3.778 20.726 12.090 1.00 0.32 H new ATOM 0 HB2 LYS A 36 3.518 18.193 12.241 1.00 0.44 H new ATOM 0 HB3 LYS A 36 5.264 18.048 12.293 1.00 0.44 H new ATOM 0 HG2 LYS A 36 5.401 19.334 14.377 1.00 0.58 H new ATOM 0 HG3 LYS A 36 3.724 19.830 14.258 1.00 0.58 H new ATOM 0 HD2 LYS A 36 3.869 18.077 15.949 1.00 1.01 H new ATOM 0 HD3 LYS A 36 3.014 17.422 14.566 1.00 1.01 H new ATOM 0 HE2 LYS A 36 6.006 16.999 15.012 1.00 1.28 H new ATOM 0 HE3 LYS A 36 4.788 15.890 15.611 1.00 1.28 H new ATOM 0 HZ1 LYS A 36 4.927 14.919 13.627 1.00 1.23 H new ATOM 0 HZ2 LYS A 36 4.105 16.258 12.983 1.00 1.23 H new ATOM 0 HZ3 LYS A 36 5.802 16.207 12.950 1.00 1.23 H new ATOM 555 N GLN A 37 7.021 20.121 11.617 1.00 0.34 N ATOM 556 CA GLN A 37 8.366 20.749 11.873 1.00 0.34 C ATOM 557 C GLN A 37 8.276 22.259 11.632 1.00 0.31 C ATOM 558 O GLN A 37 8.607 23.056 12.487 1.00 0.39 O ATOM 559 CB GLN A 37 9.423 20.134 10.923 1.00 0.39 C ATOM 560 CG GLN A 37 9.792 18.702 11.352 1.00 0.54 C ATOM 561 CD GLN A 37 10.443 18.716 12.744 1.00 0.84 C ATOM 562 OE1 GLN A 37 11.453 19.349 12.975 1.00 1.22 O ATOM 563 NE2 GLN A 37 9.893 18.023 13.703 1.00 1.25 N ATOM 0 H GLN A 37 7.049 19.240 11.104 1.00 0.34 H new ATOM 0 HA GLN A 37 8.661 20.561 12.905 1.00 0.34 H new ATOM 0 HB2 GLN A 37 9.037 20.123 9.904 1.00 0.39 H new ATOM 0 HB3 GLN A 37 10.318 20.757 10.918 1.00 0.39 H new ATOM 0 HG2 GLN A 37 8.899 18.077 11.367 1.00 0.54 H new ATOM 0 HG3 GLN A 37 10.477 18.262 10.627 1.00 0.54 H new ATOM 0 HE21 GLN A 37 9.044 17.487 13.523 1.00 1.25 H new ATOM 0 HE22 GLN A 37 10.312 18.018 14.633 1.00 1.25 H new ATOM 572 N TYR A 38 7.807 22.588 10.454 1.00 0.28 N ATOM 573 CA TYR A 38 7.655 24.032 10.074 1.00 0.27 C ATOM 574 C TYR A 38 6.752 24.760 11.100 1.00 0.24 C ATOM 575 O TYR A 38 7.160 25.717 11.729 1.00 0.32 O ATOM 576 CB TYR A 38 7.053 24.078 8.649 1.00 0.35 C ATOM 577 CG TYR A 38 6.769 25.527 8.223 1.00 0.37 C ATOM 578 CD1 TYR A 38 7.794 26.356 7.799 1.00 0.98 C ATOM 579 CD2 TYR A 38 5.476 26.018 8.259 1.00 0.54 C ATOM 580 CE1 TYR A 38 7.527 27.657 7.419 1.00 1.07 C ATOM 581 CE2 TYR A 38 5.210 27.316 7.879 1.00 0.56 C ATOM 582 CZ TYR A 38 6.232 28.144 7.458 1.00 0.62 C ATOM 583 OH TYR A 38 5.964 29.441 7.076 1.00 0.77 O ATOM 0 H TYR A 38 7.522 21.921 9.737 1.00 0.28 H new ATOM 0 HA TYR A 38 8.618 24.543 10.080 1.00 0.27 H new ATOM 0 HB2 TYR A 38 7.742 23.615 7.943 1.00 0.35 H new ATOM 0 HB3 TYR A 38 6.130 23.498 8.620 1.00 0.35 H new ATOM 0 HD1 TYR A 38 8.807 25.984 7.765 1.00 0.98 H new ATOM 0 HD2 TYR A 38 4.669 25.380 8.587 1.00 0.54 H new ATOM 0 HE1 TYR A 38 8.332 28.297 7.090 1.00 1.07 H new ATOM 0 HE2 TYR A 38 4.196 27.688 7.911 1.00 0.56 H new ATOM 0 HH TYR A 38 5.004 29.616 7.164 1.00 0.77 H new ATOM 593 N ALA A 39 5.543 24.282 11.245 1.00 0.21 N ATOM 594 CA ALA A 39 4.567 24.893 12.206 1.00 0.24 C ATOM 595 C ALA A 39 5.107 25.001 13.642 1.00 0.20 C ATOM 596 O ALA A 39 4.726 25.899 14.365 1.00 0.31 O ATOM 597 CB ALA A 39 3.284 24.047 12.196 1.00 0.38 C ATOM 0 H ALA A 39 5.182 23.479 10.730 1.00 0.21 H new ATOM 0 HA ALA A 39 4.375 25.914 11.876 1.00 0.24 H new ATOM 0 HB1 ALA A 39 2.560 24.475 12.890 1.00 0.38 H new ATOM 0 HB2 ALA A 39 2.862 24.038 11.191 1.00 0.38 H new ATOM 0 HB3 ALA A 39 3.518 23.027 12.500 1.00 0.38 H new ATOM 603 N ASN A 40 5.969 24.090 14.012 1.00 0.24 N ATOM 604 CA ASN A 40 6.571 24.081 15.380 1.00 0.26 C ATOM 605 C ASN A 40 7.543 25.259 15.407 1.00 0.26 C ATOM 606 O ASN A 40 7.425 26.113 16.264 1.00 0.37 O ATOM 607 CB ASN A 40 7.304 22.737 15.593 1.00 0.37 C ATOM 608 CG ASN A 40 7.913 22.676 17.001 1.00 0.53 C ATOM 609 OD1 ASN A 40 7.223 22.731 18.000 1.00 0.73 O ATOM 610 ND2 ASN A 40 9.208 22.563 17.124 1.00 0.65 N ATOM 0 H ASN A 40 6.289 23.333 13.408 1.00 0.24 H new ATOM 0 HA ASN A 40 5.831 24.178 16.174 1.00 0.26 H new ATOM 0 HB2 ASN A 40 6.608 21.910 15.455 1.00 0.37 H new ATOM 0 HB3 ASN A 40 8.089 22.621 14.845 1.00 0.37 H new ATOM 0 HD21 ASN A 40 9.631 22.522 18.051 1.00 0.65 H new ATOM 0 HD22 ASN A 40 9.797 22.516 16.293 1.00 0.65 H new ATOM 617 N ASP A 41 8.465 25.249 14.471 1.00 0.28 N ATOM 618 CA ASP A 41 9.493 26.334 14.341 1.00 0.28 C ATOM 619 C ASP A 41 8.788 27.680 14.568 1.00 0.24 C ATOM 620 O ASP A 41 9.205 28.491 15.372 1.00 0.34 O ATOM 621 CB ASP A 41 10.097 26.250 12.935 1.00 0.38 C ATOM 622 CG ASP A 41 11.231 27.278 12.752 1.00 0.42 C ATOM 623 OD1 ASP A 41 10.903 28.453 12.690 1.00 0.51 O ATOM 624 OD2 ASP A 41 12.365 26.830 12.687 1.00 0.61 O ATOM 0 H ASP A 41 8.549 24.511 13.771 1.00 0.28 H new ATOM 0 HA ASP A 41 10.295 26.229 15.072 1.00 0.28 H new ATOM 0 HB2 ASP A 41 10.482 25.245 12.761 1.00 0.38 H new ATOM 0 HB3 ASP A 41 9.320 26.426 12.191 1.00 0.38 H new ATOM 629 N ASN A 42 7.725 27.839 13.816 1.00 0.21 N ATOM 630 CA ASN A 42 6.884 29.074 13.881 1.00 0.25 C ATOM 631 C ASN A 42 6.341 29.251 15.316 1.00 0.24 C ATOM 632 O ASN A 42 6.645 30.226 15.974 1.00 0.35 O ATOM 633 CB ASN A 42 5.738 28.908 12.849 1.00 0.30 C ATOM 634 CG ASN A 42 4.701 30.056 12.861 1.00 0.37 C ATOM 635 OD1 ASN A 42 3.752 30.038 12.103 1.00 0.53 O ATOM 636 ND2 ASN A 42 4.813 31.068 13.679 1.00 0.43 N ATOM 0 H ASN A 42 7.398 27.145 13.143 1.00 0.21 H new ATOM 0 HA ASN A 42 7.461 29.967 13.640 1.00 0.25 H new ATOM 0 HB2 ASN A 42 6.171 28.835 11.851 1.00 0.30 H new ATOM 0 HB3 ASN A 42 5.223 27.967 13.043 1.00 0.30 H new ATOM 0 HD21 ASN A 42 4.115 31.812 13.668 1.00 0.43 H new ATOM 0 HD22 ASN A 42 5.598 31.114 14.329 1.00 0.43 H new ATOM 643 N GLY A 43 5.555 28.292 15.741 1.00 0.25 N ATOM 644 CA GLY A 43 4.938 28.297 17.103 1.00 0.36 C ATOM 645 C GLY A 43 3.416 28.438 16.964 1.00 0.39 C ATOM 646 O GLY A 43 2.795 29.193 17.685 1.00 0.50 O ATOM 0 H GLY A 43 5.308 27.478 15.178 1.00 0.25 H new ATOM 0 HA2 GLY A 43 5.184 27.375 17.631 1.00 0.36 H new ATOM 0 HA3 GLY A 43 5.339 29.120 17.695 1.00 0.36 H new ATOM 650 N VAL A 44 2.876 27.694 16.030 1.00 0.38 N ATOM 651 CA VAL A 44 1.400 27.707 15.755 1.00 0.47 C ATOM 652 C VAL A 44 0.850 26.266 15.846 1.00 0.48 C ATOM 653 O VAL A 44 0.473 25.662 14.862 1.00 0.60 O ATOM 654 CB VAL A 44 1.217 28.369 14.335 1.00 0.49 C ATOM 655 CG1 VAL A 44 2.003 27.624 13.223 1.00 0.48 C ATOM 656 CG2 VAL A 44 -0.278 28.452 13.946 1.00 0.64 C ATOM 0 H VAL A 44 3.408 27.062 15.431 1.00 0.38 H new ATOM 0 HA VAL A 44 0.833 28.285 16.485 1.00 0.47 H new ATOM 0 HB VAL A 44 1.626 29.376 14.415 1.00 0.49 H new ATOM 0 HG11 VAL A 44 1.841 28.122 12.267 1.00 0.48 H new ATOM 0 HG12 VAL A 44 3.067 27.633 13.461 1.00 0.48 H new ATOM 0 HG13 VAL A 44 1.654 26.593 13.159 1.00 0.48 H new ATOM 0 HG21 VAL A 44 -0.373 28.913 12.963 1.00 0.64 H new ATOM 0 HG22 VAL A 44 -0.703 27.449 13.919 1.00 0.64 H new ATOM 0 HG23 VAL A 44 -0.812 29.053 14.681 1.00 0.64 H new ATOM 666 N ASP A 45 0.822 25.754 17.053 1.00 0.47 N ATOM 667 CA ASP A 45 0.316 24.362 17.289 1.00 0.48 C ATOM 668 C ASP A 45 -0.871 24.306 18.277 1.00 0.43 C ATOM 669 O ASP A 45 -0.696 24.027 19.448 1.00 0.57 O ATOM 670 CB ASP A 45 1.513 23.511 17.808 1.00 0.57 C ATOM 671 CG ASP A 45 1.178 22.003 17.956 1.00 0.62 C ATOM 672 OD1 ASP A 45 0.083 21.592 17.599 1.00 0.61 O ATOM 673 OD2 ASP A 45 2.076 21.326 18.430 1.00 0.79 O ATOM 0 H ASP A 45 1.130 26.244 17.893 1.00 0.47 H new ATOM 0 HA ASP A 45 -0.072 23.965 16.351 1.00 0.48 H new ATOM 0 HB2 ASP A 45 2.353 23.623 17.123 1.00 0.57 H new ATOM 0 HB3 ASP A 45 1.835 23.901 18.774 1.00 0.57 H new ATOM 678 N GLY A 46 -2.049 24.577 17.768 1.00 0.37 N ATOM 679 CA GLY A 46 -3.292 24.556 18.607 1.00 0.33 C ATOM 680 C GLY A 46 -4.119 23.361 18.115 1.00 0.32 C ATOM 681 O GLY A 46 -4.398 22.434 18.850 1.00 0.42 O ATOM 0 H GLY A 46 -2.205 24.816 16.789 1.00 0.37 H new ATOM 0 HA2 GLY A 46 -3.047 24.451 19.664 1.00 0.33 H new ATOM 0 HA3 GLY A 46 -3.850 25.486 18.500 1.00 0.33 H new ATOM 685 N GLU A 47 -4.473 23.450 16.861 1.00 0.30 N ATOM 686 CA GLU A 47 -5.275 22.407 16.150 1.00 0.32 C ATOM 687 C GLU A 47 -4.324 22.051 15.023 1.00 0.31 C ATOM 688 O GLU A 47 -3.953 22.939 14.289 1.00 0.39 O ATOM 689 CB GLU A 47 -6.577 23.051 15.636 1.00 0.35 C ATOM 690 CG GLU A 47 -7.371 22.145 14.635 1.00 0.43 C ATOM 691 CD GLU A 47 -6.716 22.111 13.232 1.00 0.43 C ATOM 692 OE1 GLU A 47 -6.897 23.090 12.529 1.00 0.94 O ATOM 693 OE2 GLU A 47 -6.072 21.121 12.935 1.00 0.79 O ATOM 0 H GLU A 47 -4.226 24.244 16.271 1.00 0.30 H new ATOM 0 HA GLU A 47 -5.587 21.544 16.739 1.00 0.32 H new ATOM 0 HB2 GLU A 47 -7.217 23.286 16.487 1.00 0.35 H new ATOM 0 HB3 GLU A 47 -6.337 23.995 15.147 1.00 0.35 H new ATOM 0 HG2 GLU A 47 -7.429 21.132 15.032 1.00 0.43 H new ATOM 0 HG3 GLU A 47 -8.394 22.512 14.548 1.00 0.43 H new ATOM 700 N TRP A 48 -3.945 20.808 14.892 1.00 0.32 N ATOM 701 CA TRP A 48 -3.002 20.448 13.789 1.00 0.31 C ATOM 702 C TRP A 48 -3.450 19.126 13.156 1.00 0.32 C ATOM 703 O TRP A 48 -3.065 18.062 13.604 1.00 0.45 O ATOM 704 CB TRP A 48 -1.674 20.360 14.425 1.00 0.34 C ATOM 705 CG TRP A 48 -0.502 20.758 13.530 1.00 0.31 C ATOM 706 CD1 TRP A 48 0.689 21.039 14.087 1.00 0.31 C ATOM 707 CD2 TRP A 48 -0.416 20.906 12.187 1.00 0.31 C ATOM 708 NE1 TRP A 48 1.448 21.348 13.062 1.00 0.34 N ATOM 709 CE2 TRP A 48 0.872 21.297 11.874 1.00 0.35 C ATOM 710 CE3 TRP A 48 -1.327 20.751 11.163 1.00 0.33 C ATOM 711 CZ2 TRP A 48 1.236 21.529 10.570 1.00 0.41 C ATOM 712 CZ3 TRP A 48 -0.969 20.978 9.867 1.00 0.37 C ATOM 713 CH2 TRP A 48 0.310 21.368 9.568 1.00 0.41 C ATOM 0 H TRP A 48 -4.241 20.036 15.489 1.00 0.32 H new ATOM 0 HA TRP A 48 -2.978 21.178 12.980 1.00 0.31 H new ATOM 0 HB2 TRP A 48 -1.669 20.997 15.310 1.00 0.34 H new ATOM 0 HB3 TRP A 48 -1.519 19.337 14.768 1.00 0.34 H new ATOM 0 HD1 TRP A 48 0.958 21.016 15.133 1.00 0.31 H new ATOM 0 HE1 TRP A 48 2.427 21.612 13.176 1.00 0.34 H new ATOM 0 HE3 TRP A 48 -2.338 20.446 11.391 1.00 0.33 H new ATOM 0 HZ2 TRP A 48 2.244 21.836 10.334 1.00 0.41 H new ATOM 0 HZ3 TRP A 48 -1.694 20.850 9.076 1.00 0.37 H new ATOM 0 HH2 TRP A 48 0.591 21.549 8.541 1.00 0.41 H new ATOM 724 N THR A 49 -4.251 19.221 12.132 1.00 0.31 N ATOM 725 CA THR A 49 -4.749 17.986 11.460 1.00 0.34 C ATOM 726 C THR A 49 -4.915 18.134 9.946 1.00 0.37 C ATOM 727 O THR A 49 -4.242 18.917 9.312 1.00 0.46 O ATOM 728 CB THR A 49 -6.101 17.580 12.125 1.00 0.36 C ATOM 729 OG1 THR A 49 -6.024 17.957 13.496 1.00 0.38 O ATOM 730 CG2 THR A 49 -6.087 16.041 12.201 1.00 0.39 C ATOM 0 H THR A 49 -4.583 20.098 11.731 1.00 0.31 H new ATOM 0 HA THR A 49 -3.998 17.207 11.592 1.00 0.34 H new ATOM 0 HB THR A 49 -6.948 18.012 11.591 1.00 0.36 H new ATOM 0 HG1 THR A 49 -6.860 17.718 13.948 1.00 0.38 H new ATOM 0 HG21 THR A 49 -7.012 15.691 12.660 1.00 0.39 H new ATOM 0 HG22 THR A 49 -6.001 15.628 11.196 1.00 0.39 H new ATOM 0 HG23 THR A 49 -5.238 15.714 12.801 1.00 0.39 H new ATOM 738 N TYR A 50 -5.823 17.355 9.426 1.00 0.37 N ATOM 739 CA TYR A 50 -6.159 17.318 7.971 1.00 0.42 C ATOM 740 C TYR A 50 -7.537 17.928 7.649 1.00 0.38 C ATOM 741 O TYR A 50 -8.382 18.089 8.507 1.00 0.40 O ATOM 742 CB TYR A 50 -6.039 15.816 7.581 1.00 0.50 C ATOM 743 CG TYR A 50 -7.232 15.195 6.837 1.00 0.39 C ATOM 744 CD1 TYR A 50 -8.255 14.615 7.557 1.00 0.51 C ATOM 745 CD2 TYR A 50 -7.290 15.186 5.457 1.00 0.66 C ATOM 746 CE1 TYR A 50 -9.321 14.026 6.912 1.00 0.69 C ATOM 747 CE2 TYR A 50 -8.357 14.596 4.809 1.00 0.75 C ATOM 748 CZ TYR A 50 -9.380 14.010 5.532 1.00 0.71 C ATOM 749 OH TYR A 50 -10.437 13.409 4.879 1.00 1.00 O ATOM 0 H TYR A 50 -6.377 16.705 9.984 1.00 0.37 H new ATOM 0 HA TYR A 50 -5.483 17.939 7.384 1.00 0.42 H new ATOM 0 HB2 TYR A 50 -5.152 15.696 6.959 1.00 0.50 H new ATOM 0 HB3 TYR A 50 -5.870 15.241 8.492 1.00 0.50 H new ATOM 0 HD1 TYR A 50 -8.221 14.622 8.636 1.00 0.51 H new ATOM 0 HD2 TYR A 50 -6.497 15.642 4.882 1.00 0.66 H new ATOM 0 HE1 TYR A 50 -10.115 13.574 7.489 1.00 0.69 H new ATOM 0 HE2 TYR A 50 -8.393 14.592 3.730 1.00 0.75 H new ATOM 0 HH TYR A 50 -10.314 13.494 3.910 1.00 1.00 H new ATOM 759 N ASP A 51 -7.680 18.242 6.388 1.00 0.39 N ATOM 760 CA ASP A 51 -8.916 18.848 5.810 1.00 0.39 C ATOM 761 C ASP A 51 -9.398 17.949 4.678 1.00 0.33 C ATOM 762 O ASP A 51 -8.603 17.419 3.924 1.00 0.45 O ATOM 763 CB ASP A 51 -8.545 20.265 5.318 1.00 0.45 C ATOM 764 CG ASP A 51 -9.602 20.836 4.356 1.00 0.53 C ATOM 765 OD1 ASP A 51 -9.555 20.420 3.210 1.00 0.59 O ATOM 766 OD2 ASP A 51 -10.392 21.643 4.814 1.00 0.79 O ATOM 0 H ASP A 51 -6.945 18.093 5.697 1.00 0.39 H new ATOM 0 HA ASP A 51 -9.725 18.933 6.536 1.00 0.39 H new ATOM 0 HB2 ASP A 51 -8.438 20.930 6.175 1.00 0.45 H new ATOM 0 HB3 ASP A 51 -7.578 20.233 4.816 1.00 0.45 H new ATOM 829 N THR A 56 -6.843 19.080 1.664 1.00 0.27 N ATOM 830 CA THR A 56 -5.645 19.860 2.123 1.00 0.27 C ATOM 831 C THR A 56 -5.385 19.441 3.576 1.00 0.28 C ATOM 832 O THR A 56 -6.028 18.550 4.092 1.00 0.34 O ATOM 833 CB THR A 56 -6.030 21.356 1.963 1.00 0.31 C ATOM 834 OG1 THR A 56 -6.418 21.501 0.604 1.00 0.36 O ATOM 835 CG2 THR A 56 -4.852 22.329 2.055 1.00 0.42 C ATOM 0 HA THR A 56 -4.729 19.682 1.560 1.00 0.27 H new ATOM 0 HB THR A 56 -6.760 21.577 2.741 1.00 0.31 H new ATOM 0 HG1 THR A 56 -6.743 20.642 0.263 1.00 0.36 H new ATOM 0 HG21 THR A 56 -5.213 23.350 1.932 1.00 0.42 H new ATOM 0 HG22 THR A 56 -4.372 22.228 3.028 1.00 0.42 H new ATOM 0 HG23 THR A 56 -4.131 22.102 1.270 1.00 0.42 H new ATOM 843 N PHE A 57 -4.433 20.089 4.185 1.00 0.26 N ATOM 844 CA PHE A 57 -4.064 19.800 5.603 1.00 0.25 C ATOM 845 C PHE A 57 -4.262 21.144 6.310 1.00 0.27 C ATOM 846 O PHE A 57 -4.267 22.168 5.655 1.00 0.32 O ATOM 847 CB PHE A 57 -2.620 19.320 5.599 1.00 0.26 C ATOM 848 CG PHE A 57 -2.327 18.305 6.715 1.00 0.25 C ATOM 849 CD1 PHE A 57 -2.985 17.091 6.709 1.00 0.30 C ATOM 850 CD2 PHE A 57 -1.419 18.566 7.721 1.00 0.28 C ATOM 851 CE1 PHE A 57 -2.742 16.153 7.688 1.00 0.33 C ATOM 852 CE2 PHE A 57 -1.174 17.628 8.705 1.00 0.30 C ATOM 853 CZ PHE A 57 -1.840 16.419 8.686 1.00 0.31 C ATOM 0 H PHE A 57 -3.879 20.827 3.749 1.00 0.26 H new ATOM 0 HA PHE A 57 -4.649 19.028 6.104 1.00 0.25 H new ATOM 0 HB2 PHE A 57 -2.395 18.867 4.634 1.00 0.26 H new ATOM 0 HB3 PHE A 57 -1.956 20.178 5.711 1.00 0.26 H new ATOM 0 HD1 PHE A 57 -3.698 16.874 5.928 1.00 0.30 H new ATOM 0 HD2 PHE A 57 -0.896 19.511 7.739 1.00 0.28 H new ATOM 0 HE1 PHE A 57 -3.263 15.207 7.670 1.00 0.33 H new ATOM 0 HE2 PHE A 57 -0.462 17.840 9.489 1.00 0.30 H new ATOM 0 HZ PHE A 57 -1.651 15.685 9.455 1.00 0.31 H new ATOM 863 N THR A 58 -4.419 21.160 7.608 1.00 0.29 N ATOM 864 CA THR A 58 -4.624 22.482 8.289 1.00 0.33 C ATOM 865 C THR A 58 -4.107 22.539 9.714 1.00 0.33 C ATOM 866 O THR A 58 -4.167 21.584 10.461 1.00 0.41 O ATOM 867 CB THR A 58 -6.081 22.847 8.457 1.00 0.38 C ATOM 868 OG1 THR A 58 -6.793 22.389 7.314 1.00 0.46 O ATOM 869 CG2 THR A 58 -6.315 24.374 8.427 1.00 0.46 C ATOM 0 H THR A 58 -4.415 20.341 8.216 1.00 0.29 H new ATOM 0 HA THR A 58 -4.081 23.153 7.623 1.00 0.33 H new ATOM 0 HB THR A 58 -6.398 22.415 9.406 1.00 0.38 H new ATOM 0 HG1 THR A 58 -7.742 22.616 7.407 1.00 0.46 H new ATOM 0 HG21 THR A 58 -7.378 24.582 8.552 1.00 0.46 H new ATOM 0 HG22 THR A 58 -5.756 24.844 9.236 1.00 0.46 H new ATOM 0 HG23 THR A 58 -5.977 24.775 7.472 1.00 0.46 H new ATOM 877 N VAL A 59 -3.635 23.706 10.013 1.00 0.36 N ATOM 878 CA VAL A 59 -3.096 24.009 11.351 1.00 0.36 C ATOM 879 C VAL A 59 -3.761 25.331 11.718 1.00 0.35 C ATOM 880 O VAL A 59 -3.695 26.310 11.003 1.00 0.46 O ATOM 881 CB VAL A 59 -1.598 24.095 11.216 1.00 0.33 C ATOM 882 CG1 VAL A 59 -1.203 25.054 10.167 1.00 0.35 C ATOM 883 CG2 VAL A 59 -0.912 24.388 12.557 1.00 0.36 C ATOM 0 H VAL A 59 -3.601 24.489 9.360 1.00 0.36 H new ATOM 0 HA VAL A 59 -3.294 23.271 12.128 1.00 0.36 H new ATOM 0 HB VAL A 59 -1.248 23.112 10.900 1.00 0.33 H new ATOM 0 HG11 VAL A 59 -0.116 25.090 10.098 1.00 0.35 H new ATOM 0 HG12 VAL A 59 -1.617 24.737 9.210 1.00 0.35 H new ATOM 0 HG13 VAL A 59 -1.584 26.044 10.417 1.00 0.35 H new ATOM 0 HG21 VAL A 59 0.167 24.441 12.410 1.00 0.36 H new ATOM 0 HG22 VAL A 59 -1.272 25.339 12.950 1.00 0.36 H new ATOM 0 HG23 VAL A 59 -1.143 23.592 13.265 1.00 0.36 H new ATOM 893 N THR A 60 -4.395 25.308 12.845 1.00 0.33 N ATOM 894 CA THR A 60 -5.107 26.521 13.353 1.00 0.36 C ATOM 895 C THR A 60 -4.647 26.792 14.775 1.00 0.35 C ATOM 896 O THR A 60 -4.108 25.920 15.426 1.00 0.44 O ATOM 897 CB THR A 60 -6.626 26.251 13.300 1.00 0.43 C ATOM 898 OG1 THR A 60 -6.887 25.974 11.934 1.00 0.51 O ATOM 899 CG2 THR A 60 -7.465 27.504 13.611 1.00 0.53 C ATOM 0 H THR A 60 -4.457 24.491 13.453 1.00 0.33 H new ATOM 0 HA THR A 60 -4.885 27.397 12.743 1.00 0.36 H new ATOM 0 HB THR A 60 -6.877 25.469 14.017 1.00 0.43 H new ATOM 0 HG1 THR A 60 -6.949 25.005 11.803 1.00 0.51 H new ATOM 0 HG21 THR A 60 -8.525 27.254 13.559 1.00 0.53 H new ATOM 0 HG22 THR A 60 -7.225 27.863 14.612 1.00 0.53 H new ATOM 0 HG23 THR A 60 -7.240 28.283 12.882 1.00 0.53 H new