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 Single : A 6 THR OG1 : rot 43:sc= 0.108 USER MOD Single : A 7 THR OG1 : rot 23:sc= 1 USER MOD Single : A 8 TYR OH : rot 103:sc= 0.572 USER MOD Single : A 9 LYS NZ :NH3+ -163:sc= -0.032 (180deg=-0.316) USER MOD Single : A 13 ASN : amide:sc= -0.295 K(o=-0.29,f=-2.4) 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 -160:sc= 0.0409 USER MOD Single : A 30 THR OG1 : rot 86:sc= 0.93 USER MOD Single : A 33 LYS NZ :NH3+ 165:sc= -0.051 (180deg=-0.369) USER MOD Single : A 36 LYS NZ :NH3+ -133:sc= -2.79! (180deg=-4.72!) USER MOD Single : A 37 GLN : amide:sc= -3.54 K(o=-3.5,f=-1.8) 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= -0.612 K(o=-0.61,f=0) USER MOD Single : A 49 THR OG1 : rot 180:sc= -0.103 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 THR OG1 : rot 43:sc= 0.32 USER MOD Single : A 58 THR OG1 : rot 180:sc= -0.0937 USER MOD Single : A 60 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 76 N THR A 6 1.705 12.256 -3.211 1.00 0.45 N ATOM 77 CA THR A 6 2.819 12.623 -4.137 1.00 0.48 C ATOM 78 C THR A 6 3.384 13.859 -3.462 1.00 0.45 C ATOM 79 O THR A 6 4.472 13.915 -2.927 1.00 0.51 O ATOM 80 CB THR A 6 2.244 12.928 -5.554 1.00 0.53 C ATOM 81 OG1 THR A 6 1.664 11.710 -5.995 1.00 0.63 O ATOM 82 CG2 THR A 6 3.355 13.202 -6.579 1.00 0.70 C ATOM 0 HA THR A 6 3.570 11.849 -4.295 1.00 0.48 H new ATOM 0 HB THR A 6 1.575 13.786 -5.486 1.00 0.53 H new ATOM 0 HG1 THR A 6 1.163 11.301 -5.259 1.00 0.63 H new ATOM 0 HG21 THR A 6 2.909 13.410 -7.552 1.00 0.70 H new ATOM 0 HG22 THR A 6 3.942 14.062 -6.258 1.00 0.70 H new ATOM 0 HG23 THR A 6 4.003 12.329 -6.656 1.00 0.70 H new ATOM 90 N THR A 7 2.513 14.805 -3.567 1.00 0.40 N ATOM 91 CA THR A 7 2.662 16.174 -3.029 1.00 0.40 C ATOM 92 C THR A 7 1.353 16.463 -2.280 1.00 0.39 C ATOM 93 O THR A 7 0.289 16.085 -2.737 1.00 0.65 O ATOM 94 CB THR A 7 2.884 17.135 -4.215 1.00 0.43 C ATOM 95 OG1 THR A 7 3.192 18.380 -3.599 1.00 0.55 O ATOM 96 CG2 THR A 7 1.614 17.412 -5.059 1.00 0.60 C ATOM 0 H THR A 7 1.624 14.669 -4.048 1.00 0.40 H new ATOM 0 HA THR A 7 3.509 16.294 -2.354 1.00 0.40 H new ATOM 0 HB THR A 7 3.635 16.702 -4.876 1.00 0.43 H new ATOM 0 HG1 THR A 7 3.533 18.222 -2.694 1.00 0.55 H new ATOM 0 HG21 THR A 7 1.859 18.097 -5.871 1.00 0.60 H new ATOM 0 HG22 THR A 7 1.241 16.475 -5.474 1.00 0.60 H new ATOM 0 HG23 THR A 7 0.847 17.859 -4.426 1.00 0.60 H new ATOM 104 N TYR A 8 1.470 17.123 -1.160 1.00 0.26 N ATOM 105 CA TYR A 8 0.268 17.468 -0.343 1.00 0.25 C ATOM 106 C TYR A 8 0.353 18.954 -0.063 1.00 0.25 C ATOM 107 O TYR A 8 1.399 19.556 -0.207 1.00 0.33 O ATOM 108 CB TYR A 8 0.311 16.670 0.942 1.00 0.30 C ATOM 109 CG TYR A 8 -1.090 16.364 1.489 1.00 0.26 C ATOM 110 CD1 TYR A 8 -1.758 15.252 1.011 1.00 0.53 C ATOM 111 CD2 TYR A 8 -1.693 17.155 2.445 1.00 0.44 C ATOM 112 CE1 TYR A 8 -3.012 14.929 1.479 1.00 0.62 C ATOM 113 CE2 TYR A 8 -2.951 16.831 2.912 1.00 0.47 C ATOM 114 CZ TYR A 8 -3.620 15.717 2.436 1.00 0.45 C ATOM 115 OH TYR A 8 -4.876 15.402 2.907 1.00 0.60 O ATOM 0 H TYR A 8 2.357 17.442 -0.771 1.00 0.26 H new ATOM 0 HA TYR A 8 -0.666 17.234 -0.854 1.00 0.25 H new ATOM 0 HB2 TYR A 8 0.842 15.734 0.768 1.00 0.30 H new ATOM 0 HB3 TYR A 8 0.878 17.223 1.691 1.00 0.30 H new ATOM 0 HD1 TYR A 8 -1.291 14.630 0.262 1.00 0.53 H new ATOM 0 HD2 TYR A 8 -1.182 18.026 2.827 1.00 0.44 H new ATOM 0 HE1 TYR A 8 -3.521 14.057 1.096 1.00 0.62 H new ATOM 0 HE2 TYR A 8 -3.419 17.455 3.659 1.00 0.47 H new ATOM 0 HH TYR A 8 -4.799 14.990 3.793 1.00 0.60 H new ATOM 125 N LYS A 9 -0.758 19.491 0.344 1.00 0.25 N ATOM 126 CA LYS A 9 -0.802 20.956 0.646 1.00 0.29 C ATOM 127 C LYS A 9 -1.227 21.202 2.080 1.00 0.29 C ATOM 128 O LYS A 9 -1.975 20.426 2.635 1.00 0.39 O ATOM 129 CB LYS A 9 -1.796 21.664 -0.305 1.00 0.32 C ATOM 130 CG LYS A 9 -1.376 21.507 -1.789 1.00 0.35 C ATOM 131 CD LYS A 9 -1.883 20.173 -2.389 1.00 0.44 C ATOM 132 CE LYS A 9 -1.368 20.045 -3.829 1.00 0.60 C ATOM 133 NZ LYS A 9 -1.931 21.125 -4.689 1.00 0.69 N ATOM 0 H LYS A 9 -1.635 18.989 0.482 1.00 0.25 H new ATOM 0 HA LYS A 9 0.200 21.359 0.501 1.00 0.29 H new ATOM 0 HB2 LYS A 9 -2.794 21.250 -0.163 1.00 0.32 H new ATOM 0 HB3 LYS A 9 -1.851 22.723 -0.052 1.00 0.32 H new ATOM 0 HG2 LYS A 9 -1.771 22.341 -2.369 1.00 0.35 H new ATOM 0 HG3 LYS A 9 -0.290 21.551 -1.867 1.00 0.35 H new ATOM 0 HD2 LYS A 9 -1.534 19.333 -1.788 1.00 0.44 H new ATOM 0 HD3 LYS A 9 -2.973 20.144 -2.375 1.00 0.44 H new ATOM 0 HE2 LYS A 9 -0.279 20.098 -3.837 1.00 0.60 H new ATOM 0 HE3 LYS A 9 -1.643 19.071 -4.233 1.00 0.60 H new ATOM 0 HZ1 LYS A 9 -1.815 20.868 -5.690 1.00 0.69 H new ATOM 0 HZ2 LYS A 9 -2.942 21.245 -4.478 1.00 0.69 H new ATOM 0 HZ3 LYS A 9 -1.429 22.016 -4.500 1.00 0.69 H new ATOM 147 N LEU A 10 -0.724 22.274 2.634 1.00 0.24 N ATOM 148 CA LEU A 10 -1.055 22.655 4.041 1.00 0.23 C ATOM 149 C LEU A 10 -1.294 24.163 4.160 1.00 0.24 C ATOM 150 O LEU A 10 -0.522 24.940 3.638 1.00 0.28 O ATOM 151 CB LEU A 10 0.133 22.181 4.900 1.00 0.27 C ATOM 152 CG LEU A 10 0.273 22.721 6.359 1.00 0.30 C ATOM 153 CD1 LEU A 10 0.835 24.153 6.413 1.00 0.37 C ATOM 154 CD2 LEU A 10 -1.049 22.676 7.144 1.00 0.31 C ATOM 0 H LEU A 10 -0.085 22.914 2.162 1.00 0.24 H new ATOM 0 HA LEU A 10 -1.980 22.188 4.379 1.00 0.23 H new ATOM 0 HB2 LEU A 10 0.087 21.093 4.954 1.00 0.27 H new ATOM 0 HB3 LEU A 10 1.048 22.435 4.365 1.00 0.27 H new ATOM 0 HG LEU A 10 0.984 22.044 6.832 1.00 0.30 H new ATOM 0 HD11 LEU A 10 0.910 24.475 7.452 1.00 0.37 H new ATOM 0 HD12 LEU A 10 1.824 24.173 5.954 1.00 0.37 H new ATOM 0 HD13 LEU A 10 0.170 24.826 5.872 1.00 0.37 H new ATOM 0 HD21 LEU A 10 -0.888 23.064 8.150 1.00 0.31 H new ATOM 0 HD22 LEU A 10 -1.795 23.286 6.635 1.00 0.31 H new ATOM 0 HD23 LEU A 10 -1.402 21.646 7.204 1.00 0.31 H new ATOM 166 N VAL A 11 -2.348 24.522 4.848 1.00 0.26 N ATOM 167 CA VAL A 11 -2.703 25.959 5.054 1.00 0.30 C ATOM 168 C VAL A 11 -2.564 26.250 6.554 1.00 0.32 C ATOM 169 O VAL A 11 -2.745 25.387 7.393 1.00 0.35 O ATOM 170 CB VAL A 11 -4.155 26.217 4.642 1.00 0.35 C ATOM 171 CG1 VAL A 11 -4.462 27.734 4.652 1.00 0.49 C ATOM 172 CG2 VAL A 11 -4.399 25.685 3.220 1.00 0.40 C ATOM 0 H VAL A 11 -2.992 23.863 5.286 1.00 0.26 H new ATOM 0 HA VAL A 11 -2.051 26.594 4.454 1.00 0.30 H new ATOM 0 HB VAL A 11 -4.803 25.706 5.354 1.00 0.35 H new ATOM 0 HG11 VAL A 11 -5.498 27.897 4.357 1.00 0.49 H new ATOM 0 HG12 VAL A 11 -4.304 28.131 5.655 1.00 0.49 H new ATOM 0 HG13 VAL A 11 -3.800 28.244 3.952 1.00 0.49 H new ATOM 0 HG21 VAL A 11 -5.434 25.872 2.934 1.00 0.40 H new ATOM 0 HG22 VAL A 11 -3.732 26.192 2.522 1.00 0.40 H new ATOM 0 HG23 VAL A 11 -4.204 24.613 3.194 1.00 0.40 H new ATOM 182 N ILE A 12 -2.258 27.481 6.842 1.00 0.36 N ATOM 183 CA ILE A 12 -2.089 27.926 8.254 1.00 0.39 C ATOM 184 C ILE A 12 -3.281 28.863 8.499 1.00 0.38 C ATOM 185 O ILE A 12 -3.515 29.754 7.706 1.00 0.57 O ATOM 186 CB ILE A 12 -0.794 28.763 8.433 1.00 0.45 C ATOM 187 CG1 ILE A 12 0.472 28.121 7.789 1.00 0.54 C ATOM 188 CG2 ILE A 12 -0.577 29.027 9.940 1.00 0.51 C ATOM 189 CD1 ILE A 12 0.905 26.830 8.483 1.00 0.59 C ATOM 0 H ILE A 12 -2.115 28.213 6.146 1.00 0.36 H new ATOM 0 HA ILE A 12 -2.034 27.072 8.929 1.00 0.39 H new ATOM 0 HB ILE A 12 -0.936 29.701 7.896 1.00 0.45 H new ATOM 0 HG12 ILE A 12 0.272 27.913 6.738 1.00 0.54 H new ATOM 0 HG13 ILE A 12 1.293 28.838 7.822 1.00 0.54 H new ATOM 0 HG21 ILE A 12 0.330 29.615 10.079 1.00 0.51 H new ATOM 0 HG22 ILE A 12 -1.430 29.576 10.340 1.00 0.51 H new ATOM 0 HG23 ILE A 12 -0.478 28.077 10.465 1.00 0.51 H new ATOM 0 HD11 ILE A 12 1.791 26.431 7.989 1.00 0.59 H new ATOM 0 HD12 ILE A 12 1.135 27.038 9.528 1.00 0.59 H new ATOM 0 HD13 ILE A 12 0.099 26.099 8.427 1.00 0.59 H new ATOM 201 N ASN A 13 -4.001 28.641 9.562 1.00 0.33 N ATOM 202 CA ASN A 13 -5.174 29.497 9.898 1.00 0.34 C ATOM 203 C ASN A 13 -4.969 29.996 11.334 1.00 0.26 C ATOM 204 O ASN A 13 -5.691 29.650 12.248 1.00 0.41 O ATOM 205 CB ASN A 13 -6.454 28.637 9.757 1.00 0.49 C ATOM 206 CG ASN A 13 -6.593 28.167 8.299 1.00 0.60 C ATOM 207 OD1 ASN A 13 -5.801 27.395 7.798 1.00 0.53 O ATOM 208 ND2 ASN A 13 -7.588 28.610 7.580 1.00 0.91 N ATOM 0 H ASN A 13 -3.823 27.887 10.226 1.00 0.33 H new ATOM 0 HA ASN A 13 -5.275 30.357 9.236 1.00 0.34 H new ATOM 0 HB2 ASN A 13 -6.404 27.777 10.425 1.00 0.49 H new ATOM 0 HB3 ASN A 13 -7.329 29.217 10.049 1.00 0.49 H new ATOM 0 HD21 ASN A 13 -7.692 28.307 6.612 1.00 0.91 H new ATOM 0 HD22 ASN A 13 -8.262 29.259 7.987 1.00 0.91 H new ATOM 299 N GLY A 19 -1.581 31.889 5.577 1.00 0.43 N ATOM 300 CA GLY A 19 -1.115 31.596 4.181 1.00 0.48 C ATOM 301 C GLY A 19 -1.082 30.091 3.926 1.00 0.39 C ATOM 302 O GLY A 19 -1.488 29.320 4.770 1.00 0.43 O ATOM 0 HA2 GLY A 19 -1.779 32.077 3.463 1.00 0.48 H new ATOM 0 HA3 GLY A 19 -0.121 32.017 4.028 1.00 0.48 H new ATOM 306 N GLU A 20 -0.604 29.720 2.765 1.00 0.41 N ATOM 307 CA GLU A 20 -0.513 28.274 2.398 1.00 0.39 C ATOM 308 C GLU A 20 0.877 27.909 1.859 1.00 0.41 C ATOM 309 O GLU A 20 1.535 28.694 1.203 1.00 0.62 O ATOM 310 CB GLU A 20 -1.594 27.948 1.325 1.00 0.50 C ATOM 311 CG GLU A 20 -1.467 28.860 0.066 1.00 0.76 C ATOM 312 CD GLU A 20 -1.803 30.338 0.375 1.00 1.17 C ATOM 313 OE1 GLU A 20 -2.763 30.562 1.096 1.00 1.43 O ATOM 314 OE2 GLU A 20 -1.075 31.171 -0.138 1.00 1.59 O ATOM 0 H GLU A 20 -0.269 30.364 2.048 1.00 0.41 H new ATOM 0 HA GLU A 20 -0.684 27.684 3.299 1.00 0.39 H new ATOM 0 HB2 GLU A 20 -1.504 26.904 1.026 1.00 0.50 H new ATOM 0 HB3 GLU A 20 -2.585 28.070 1.761 1.00 0.50 H new ATOM 0 HG2 GLU A 20 -0.452 28.795 -0.326 1.00 0.76 H new ATOM 0 HG3 GLU A 20 -2.134 28.494 -0.714 1.00 0.76 H new ATOM 321 N THR A 21 1.261 26.702 2.177 1.00 0.29 N ATOM 322 CA THR A 21 2.573 26.113 1.767 1.00 0.32 C ATOM 323 C THR A 21 2.309 24.659 1.360 1.00 0.25 C ATOM 324 O THR A 21 1.245 24.140 1.628 1.00 0.32 O ATOM 325 CB THR A 21 3.554 26.167 2.963 1.00 0.36 C ATOM 326 OG1 THR A 21 2.877 25.541 4.047 1.00 0.40 O ATOM 327 CG2 THR A 21 3.799 27.613 3.437 1.00 0.47 C ATOM 0 H THR A 21 0.688 26.068 2.733 1.00 0.29 H new ATOM 0 HA THR A 21 3.015 26.665 0.937 1.00 0.32 H new ATOM 0 HB THR A 21 4.497 25.707 2.669 1.00 0.36 H new ATOM 0 HG1 THR A 21 3.455 25.544 4.839 1.00 0.40 H new ATOM 0 HG21 THR A 21 4.493 27.608 4.278 1.00 0.47 H new ATOM 0 HG22 THR A 21 4.223 28.197 2.620 1.00 0.47 H new ATOM 0 HG23 THR A 21 2.854 28.059 3.749 1.00 0.47 H new ATOM 335 N THR A 22 3.261 24.026 0.725 1.00 0.26 N ATOM 336 CA THR A 22 3.048 22.599 0.309 1.00 0.25 C ATOM 337 C THR A 22 4.291 21.741 0.619 1.00 0.28 C ATOM 338 O THR A 22 5.347 22.261 0.925 1.00 0.41 O ATOM 339 CB THR A 22 2.738 22.555 -1.216 1.00 0.34 C ATOM 340 OG1 THR A 22 3.884 23.081 -1.872 1.00 0.52 O ATOM 341 CG2 THR A 22 1.597 23.529 -1.591 1.00 0.45 C ATOM 0 H THR A 22 4.166 24.425 0.477 1.00 0.26 H new ATOM 0 HA THR A 22 2.209 22.189 0.871 1.00 0.25 H new ATOM 0 HB THR A 22 2.472 21.534 -1.490 1.00 0.34 H new ATOM 0 HG1 THR A 22 3.739 23.073 -2.841 1.00 0.52 H new ATOM 0 HG21 THR A 22 1.407 23.472 -2.663 1.00 0.45 H new ATOM 0 HG22 THR A 22 0.692 23.256 -1.047 1.00 0.45 H new ATOM 0 HG23 THR A 22 1.886 24.546 -1.327 1.00 0.45 H new ATOM 349 N THR A 23 4.112 20.446 0.531 1.00 0.29 N ATOM 350 CA THR A 23 5.219 19.463 0.797 1.00 0.38 C ATOM 351 C THR A 23 5.073 18.269 -0.161 1.00 0.31 C ATOM 352 O THR A 23 4.160 18.217 -0.960 1.00 0.34 O ATOM 353 CB THR A 23 5.133 18.984 2.288 1.00 0.54 C ATOM 354 OG1 THR A 23 6.380 18.341 2.531 1.00 0.70 O ATOM 355 CG2 THR A 23 4.095 17.845 2.509 1.00 0.58 C ATOM 0 H THR A 23 3.223 20.014 0.280 1.00 0.29 H new ATOM 0 HA THR A 23 6.189 19.932 0.632 1.00 0.38 H new ATOM 0 HB THR A 23 4.875 19.841 2.911 1.00 0.54 H new ATOM 0 HG1 THR A 23 6.297 17.748 3.307 1.00 0.70 H new ATOM 0 HG21 THR A 23 4.086 17.560 3.561 1.00 0.58 H new ATOM 0 HG22 THR A 23 3.104 18.194 2.219 1.00 0.58 H new ATOM 0 HG23 THR A 23 4.367 16.982 1.902 1.00 0.58 H new ATOM 363 N GLU A 24 5.986 17.349 -0.022 1.00 0.36 N ATOM 364 CA GLU A 24 6.016 16.108 -0.852 1.00 0.37 C ATOM 365 C GLU A 24 5.717 14.952 0.119 1.00 0.34 C ATOM 366 O GLU A 24 6.528 14.639 0.968 1.00 0.41 O ATOM 367 CB GLU A 24 7.422 15.993 -1.516 1.00 0.50 C ATOM 368 CG GLU A 24 8.587 16.118 -0.496 1.00 0.68 C ATOM 369 CD GLU A 24 9.927 16.169 -1.251 1.00 0.96 C ATOM 370 OE1 GLU A 24 10.247 15.165 -1.867 1.00 1.08 O ATOM 371 OE2 GLU A 24 10.557 17.212 -1.171 1.00 1.24 O ATOM 0 H GLU A 24 6.743 17.408 0.659 1.00 0.36 H new ATOM 0 HA GLU A 24 5.285 16.101 -1.661 1.00 0.37 H new ATOM 0 HB2 GLU A 24 7.498 15.035 -2.030 1.00 0.50 H new ATOM 0 HB3 GLU A 24 7.525 16.770 -2.273 1.00 0.50 H new ATOM 0 HG2 GLU A 24 8.462 17.018 0.106 1.00 0.68 H new ATOM 0 HG3 GLU A 24 8.576 15.271 0.190 1.00 0.68 H new ATOM 378 N ALA A 25 4.556 14.349 -0.020 1.00 0.37 N ATOM 379 CA ALA A 25 4.187 13.217 0.895 1.00 0.37 C ATOM 380 C ALA A 25 3.856 11.921 0.155 1.00 0.39 C ATOM 381 O ALA A 25 3.672 11.903 -1.046 1.00 0.52 O ATOM 382 CB ALA A 25 2.978 13.659 1.734 1.00 0.46 C ATOM 0 H ALA A 25 3.854 14.589 -0.720 1.00 0.37 H new ATOM 0 HA ALA A 25 5.052 12.996 1.520 1.00 0.37 H new ATOM 0 HB1 ALA A 25 2.689 12.853 2.409 1.00 0.46 H new ATOM 0 HB2 ALA A 25 3.242 14.542 2.316 1.00 0.46 H new ATOM 0 HB3 ALA A 25 2.144 13.896 1.074 1.00 0.46 H new ATOM 388 N VAL A 26 3.792 10.874 0.937 1.00 0.42 N ATOM 389 CA VAL A 26 3.476 9.511 0.425 1.00 0.49 C ATOM 390 C VAL A 26 2.114 9.185 1.025 1.00 0.48 C ATOM 391 O VAL A 26 1.182 8.867 0.314 1.00 0.52 O ATOM 392 CB VAL A 26 4.572 8.541 0.917 1.00 0.60 C ATOM 393 CG1 VAL A 26 4.227 7.092 0.508 1.00 0.80 C ATOM 394 CG2 VAL A 26 5.921 8.943 0.285 1.00 0.76 C ATOM 0 H VAL A 26 3.952 10.912 1.944 1.00 0.42 H new ATOM 0 HA VAL A 26 3.447 9.436 -0.662 1.00 0.49 H new ATOM 0 HB VAL A 26 4.636 8.595 2.004 1.00 0.60 H new ATOM 0 HG11 VAL A 26 5.008 6.419 0.861 1.00 0.80 H new ATOM 0 HG12 VAL A 26 3.273 6.806 0.952 1.00 0.80 H new ATOM 0 HG13 VAL A 26 4.156 7.028 -0.578 1.00 0.80 H new ATOM 0 HG21 VAL A 26 6.700 8.263 0.628 1.00 0.76 H new ATOM 0 HG22 VAL A 26 5.844 8.890 -0.801 1.00 0.76 H new ATOM 0 HG23 VAL A 26 6.172 9.961 0.581 1.00 0.76 H new ATOM 404 N ASP A 27 2.060 9.274 2.329 1.00 0.48 N ATOM 405 CA ASP A 27 0.798 8.997 3.079 1.00 0.49 C ATOM 406 C ASP A 27 0.510 10.176 4.027 1.00 0.50 C ATOM 407 O ASP A 27 1.304 11.090 4.158 1.00 0.68 O ATOM 408 CB ASP A 27 0.963 7.693 3.886 1.00 0.58 C ATOM 409 CG ASP A 27 2.006 7.895 4.997 1.00 0.42 C ATOM 410 OD1 ASP A 27 3.169 8.000 4.654 1.00 0.69 O ATOM 411 OD2 ASP A 27 1.559 7.938 6.128 1.00 0.94 O ATOM 0 H ASP A 27 2.853 9.532 2.917 1.00 0.48 H new ATOM 0 HA ASP A 27 -0.035 8.882 2.385 1.00 0.49 H new ATOM 0 HB2 ASP A 27 0.007 7.401 4.321 1.00 0.58 H new ATOM 0 HB3 ASP A 27 1.274 6.883 3.226 1.00 0.58 H new ATOM 416 N ALA A 28 -0.630 10.106 4.665 1.00 0.50 N ATOM 417 CA ALA A 28 -1.054 11.172 5.620 1.00 0.53 C ATOM 418 C ALA A 28 0.026 11.502 6.663 1.00 0.57 C ATOM 419 O ALA A 28 0.356 12.655 6.866 1.00 0.76 O ATOM 420 CB ALA A 28 -2.340 10.713 6.330 1.00 0.62 C ATOM 0 H ALA A 28 -1.296 9.341 4.562 1.00 0.50 H new ATOM 0 HA ALA A 28 -1.227 12.084 5.048 1.00 0.53 H new ATOM 0 HB1 ALA A 28 -2.663 11.482 7.032 1.00 0.62 H new ATOM 0 HB2 ALA A 28 -3.123 10.545 5.591 1.00 0.62 H new ATOM 0 HB3 ALA A 28 -2.146 9.787 6.871 1.00 0.62 H new ATOM 426 N ALA A 29 0.555 10.482 7.298 1.00 0.58 N ATOM 427 CA ALA A 29 1.610 10.712 8.338 1.00 0.63 C ATOM 428 C ALA A 29 2.786 11.526 7.794 1.00 0.53 C ATOM 429 O ALA A 29 3.167 12.494 8.420 1.00 0.52 O ATOM 430 CB ALA A 29 2.136 9.358 8.869 1.00 0.82 C ATOM 0 H ALA A 29 0.304 9.506 7.143 1.00 0.58 H new ATOM 0 HA ALA A 29 1.147 11.280 9.145 1.00 0.63 H new ATOM 0 HB1 ALA A 29 2.902 9.536 9.624 1.00 0.82 H new ATOM 0 HB2 ALA A 29 1.313 8.797 9.312 1.00 0.82 H new ATOM 0 HB3 ALA A 29 2.564 8.786 8.046 1.00 0.82 H new ATOM 436 N THR A 30 3.339 11.139 6.669 1.00 0.65 N ATOM 437 CA THR A 30 4.500 11.910 6.094 1.00 0.61 C ATOM 438 C THR A 30 4.209 13.410 6.113 1.00 0.51 C ATOM 439 O THR A 30 4.961 14.194 6.661 1.00 0.54 O ATOM 440 CB THR A 30 4.766 11.481 4.625 1.00 0.70 C ATOM 441 OG1 THR A 30 4.945 10.074 4.636 1.00 0.85 O ATOM 442 CG2 THR A 30 6.123 12.025 4.134 1.00 0.75 C ATOM 0 H THR A 30 3.043 10.329 6.124 1.00 0.65 H new ATOM 0 HA THR A 30 5.376 11.695 6.706 1.00 0.61 H new ATOM 0 HB THR A 30 3.946 11.838 4.001 1.00 0.70 H new ATOM 0 HG1 THR A 30 4.072 9.633 4.578 1.00 0.85 H new ATOM 0 HG21 THR A 30 6.289 11.713 3.103 1.00 0.75 H new ATOM 0 HG22 THR A 30 6.119 13.114 4.187 1.00 0.75 H new ATOM 0 HG23 THR A 30 6.921 11.634 4.764 1.00 0.75 H new ATOM 450 N ALA A 31 3.105 13.747 5.497 1.00 0.46 N ATOM 451 CA ALA A 31 2.687 15.177 5.437 1.00 0.43 C ATOM 452 C ALA A 31 2.657 15.771 6.837 1.00 0.39 C ATOM 453 O ALA A 31 3.335 16.747 7.092 1.00 0.44 O ATOM 454 CB ALA A 31 1.281 15.287 4.811 1.00 0.45 C ATOM 0 H ALA A 31 2.476 13.092 5.033 1.00 0.46 H new ATOM 0 HA ALA A 31 3.404 15.725 4.826 1.00 0.43 H new ATOM 0 HB1 ALA A 31 0.982 16.334 4.770 1.00 0.45 H new ATOM 0 HB2 ALA A 31 1.299 14.875 3.802 1.00 0.45 H new ATOM 0 HB3 ALA A 31 0.568 14.729 5.418 1.00 0.45 H new ATOM 460 N GLU A 32 1.876 15.151 7.688 1.00 0.39 N ATOM 461 CA GLU A 32 1.750 15.626 9.093 1.00 0.42 C ATOM 462 C GLU A 32 3.112 15.906 9.720 1.00 0.42 C ATOM 463 O GLU A 32 3.307 16.949 10.301 1.00 0.49 O ATOM 464 CB GLU A 32 1.019 14.569 9.940 1.00 0.52 C ATOM 465 CG GLU A 32 0.815 15.136 11.373 1.00 0.70 C ATOM 466 CD GLU A 32 -0.032 14.165 12.212 1.00 0.94 C ATOM 467 OE1 GLU A 32 0.471 13.081 12.463 1.00 1.03 O ATOM 468 OE2 GLU A 32 -1.136 14.562 12.553 1.00 1.13 O ATOM 0 H GLU A 32 1.317 14.328 7.463 1.00 0.39 H new ATOM 0 HA GLU A 32 1.182 16.556 9.073 1.00 0.42 H new ATOM 0 HB2 GLU A 32 0.057 14.323 9.490 1.00 0.52 H new ATOM 0 HB3 GLU A 32 1.599 13.647 9.977 1.00 0.52 H new ATOM 0 HG2 GLU A 32 1.782 15.293 11.851 1.00 0.70 H new ATOM 0 HG3 GLU A 32 0.323 16.108 11.321 1.00 0.70 H new ATOM 475 N LYS A 33 4.021 14.978 9.583 1.00 0.45 N ATOM 476 CA LYS A 33 5.375 15.170 10.176 1.00 0.51 C ATOM 477 C LYS A 33 6.160 16.349 9.595 1.00 0.49 C ATOM 478 O LYS A 33 6.619 17.173 10.361 1.00 0.52 O ATOM 479 CB LYS A 33 6.184 13.878 9.974 1.00 0.67 C ATOM 480 CG LYS A 33 7.497 13.920 10.803 1.00 0.82 C ATOM 481 CD LYS A 33 8.500 12.838 10.322 1.00 1.12 C ATOM 482 CE LYS A 33 8.943 13.088 8.872 1.00 1.83 C ATOM 483 NZ LYS A 33 9.461 14.482 8.692 1.00 2.25 N ATOM 0 H LYS A 33 3.884 14.097 9.087 1.00 0.45 H new ATOM 0 HA LYS A 33 5.224 15.401 11.230 1.00 0.51 H new ATOM 0 HB2 LYS A 33 5.586 13.017 10.273 1.00 0.67 H new ATOM 0 HB3 LYS A 33 6.419 13.751 8.917 1.00 0.67 H new ATOM 0 HG2 LYS A 33 7.953 14.906 10.717 1.00 0.82 H new ATOM 0 HG3 LYS A 33 7.269 13.765 11.858 1.00 0.82 H new ATOM 0 HD2 LYS A 33 9.373 12.833 10.975 1.00 1.12 H new ATOM 0 HD3 LYS A 33 8.039 11.853 10.398 1.00 1.12 H new ATOM 0 HE2 LYS A 33 9.718 12.372 8.598 1.00 1.83 H new ATOM 0 HE3 LYS A 33 8.102 12.921 8.199 1.00 1.83 H new ATOM 0 HZ1 LYS A 33 9.980 14.546 7.793 1.00 2.25 H new ATOM 0 HZ2 LYS A 33 8.664 15.150 8.680 1.00 2.25 H new ATOM 0 HZ3 LYS A 33 10.099 14.719 9.478 1.00 2.25 H new ATOM 497 N VAL A 34 6.300 16.432 8.294 1.00 0.49 N ATOM 498 CA VAL A 34 7.081 17.591 7.737 1.00 0.48 C ATOM 499 C VAL A 34 6.402 18.907 8.087 1.00 0.41 C ATOM 500 O VAL A 34 7.038 19.806 8.607 1.00 0.46 O ATOM 501 CB VAL A 34 7.196 17.437 6.191 1.00 0.54 C ATOM 502 CG1 VAL A 34 8.000 18.621 5.597 1.00 0.56 C ATOM 503 CG2 VAL A 34 7.933 16.122 5.850 1.00 0.67 C ATOM 0 H VAL A 34 5.924 15.775 7.611 1.00 0.49 H new ATOM 0 HA VAL A 34 8.079 17.596 8.176 1.00 0.48 H new ATOM 0 HB VAL A 34 6.192 17.424 5.768 1.00 0.54 H new ATOM 0 HG11 VAL A 34 8.075 18.504 4.516 1.00 0.56 H new ATOM 0 HG12 VAL A 34 7.492 19.557 5.826 1.00 0.56 H new ATOM 0 HG13 VAL A 34 9.000 18.636 6.030 1.00 0.56 H new ATOM 0 HG21 VAL A 34 8.011 16.019 4.768 1.00 0.67 H new ATOM 0 HG22 VAL A 34 8.932 16.141 6.286 1.00 0.67 H new ATOM 0 HG23 VAL A 34 7.377 15.277 6.256 1.00 0.67 H new ATOM 513 N PHE A 35 5.130 18.976 7.803 1.00 0.35 N ATOM 514 CA PHE A 35 4.385 20.219 8.111 1.00 0.31 C ATOM 515 C PHE A 35 4.493 20.537 9.605 1.00 0.31 C ATOM 516 O PHE A 35 4.761 21.668 9.953 1.00 0.35 O ATOM 517 CB PHE A 35 2.911 20.045 7.714 1.00 0.29 C ATOM 518 CG PHE A 35 2.700 20.088 6.184 1.00 0.30 C ATOM 519 CD1 PHE A 35 3.277 21.091 5.417 1.00 0.33 C ATOM 520 CD2 PHE A 35 1.915 19.139 5.551 1.00 0.36 C ATOM 521 CE1 PHE A 35 3.068 21.150 4.056 1.00 0.36 C ATOM 522 CE2 PHE A 35 1.706 19.197 4.185 1.00 0.40 C ATOM 523 CZ PHE A 35 2.285 20.201 3.437 1.00 0.39 C ATOM 0 H PHE A 35 4.582 18.230 7.375 1.00 0.35 H new ATOM 0 HA PHE A 35 4.814 21.046 7.545 1.00 0.31 H new ATOM 0 HB2 PHE A 35 2.544 19.095 8.101 1.00 0.29 H new ATOM 0 HB3 PHE A 35 2.317 20.831 8.181 1.00 0.29 H new ATOM 0 HD1 PHE A 35 3.898 21.835 5.893 1.00 0.33 H new ATOM 0 HD2 PHE A 35 1.462 18.347 6.129 1.00 0.36 H new ATOM 0 HE1 PHE A 35 3.518 21.941 3.475 1.00 0.36 H new ATOM 0 HE2 PHE A 35 1.088 18.454 3.703 1.00 0.40 H new ATOM 0 HZ PHE A 35 2.125 20.243 2.370 1.00 0.39 H new ATOM 533 N LYS A 36 4.294 19.555 10.455 1.00 0.36 N ATOM 534 CA LYS A 36 4.386 19.805 11.923 1.00 0.40 C ATOM 535 C LYS A 36 5.772 20.342 12.270 1.00 0.42 C ATOM 536 O LYS A 36 5.836 21.372 12.905 1.00 0.49 O ATOM 537 CB LYS A 36 4.104 18.479 12.681 1.00 0.50 C ATOM 538 CG LYS A 36 4.139 18.730 14.213 1.00 0.63 C ATOM 539 CD LYS A 36 3.604 17.517 15.028 1.00 0.80 C ATOM 540 CE LYS A 36 4.470 16.250 14.857 1.00 0.89 C ATOM 541 NZ LYS A 36 4.269 15.633 13.513 1.00 0.94 N ATOM 0 H LYS A 36 4.073 18.595 10.192 1.00 0.36 H new ATOM 0 HA LYS A 36 3.647 20.549 12.221 1.00 0.40 H new ATOM 0 HB2 LYS A 36 3.131 18.083 12.390 1.00 0.50 H new ATOM 0 HB3 LYS A 36 4.847 17.729 12.409 1.00 0.50 H new ATOM 0 HG2 LYS A 36 5.163 18.946 14.519 1.00 0.63 H new ATOM 0 HG3 LYS A 36 3.543 19.612 14.447 1.00 0.63 H new ATOM 0 HD2 LYS A 36 3.564 17.784 16.084 1.00 0.80 H new ATOM 0 HD3 LYS A 36 2.583 17.298 14.716 1.00 0.80 H new ATOM 0 HE2 LYS A 36 5.521 16.505 14.989 1.00 0.89 H new ATOM 0 HE3 LYS A 36 4.218 15.527 15.633 1.00 0.89 H new ATOM 0 HZ1 LYS A 36 4.126 14.608 13.619 1.00 0.94 H new ATOM 0 HZ2 LYS A 36 3.433 16.054 13.059 1.00 0.94 H new ATOM 0 HZ3 LYS A 36 5.107 15.806 12.923 1.00 0.94 H new ATOM 555 N GLN A 37 6.828 19.672 11.868 1.00 0.45 N ATOM 556 CA GLN A 37 8.206 20.173 12.190 1.00 0.53 C ATOM 557 C GLN A 37 8.276 21.681 11.894 1.00 0.43 C ATOM 558 O GLN A 37 8.663 22.464 12.738 1.00 0.44 O ATOM 559 CB GLN A 37 9.229 19.382 11.329 1.00 0.72 C ATOM 560 CG GLN A 37 10.686 19.698 11.788 1.00 0.85 C ATOM 561 CD GLN A 37 11.160 21.094 11.342 1.00 0.83 C ATOM 562 OE1 GLN A 37 11.968 21.723 11.995 1.00 0.92 O ATOM 563 NE2 GLN A 37 10.698 21.616 10.237 1.00 1.00 N ATOM 0 H GLN A 37 6.797 18.804 11.333 1.00 0.45 H new ATOM 0 HA GLN A 37 8.441 20.022 13.244 1.00 0.53 H new ATOM 0 HB2 GLN A 37 9.037 18.313 11.416 1.00 0.72 H new ATOM 0 HB3 GLN A 37 9.108 19.643 10.278 1.00 0.72 H new ATOM 0 HG2 GLN A 37 10.743 19.629 12.874 1.00 0.85 H new ATOM 0 HG3 GLN A 37 11.361 18.943 11.385 1.00 0.85 H new ATOM 0 HE21 GLN A 37 10.019 21.102 9.675 1.00 1.00 H new ATOM 0 HE22 GLN A 37 11.017 22.537 9.936 1.00 1.00 H new ATOM 572 N TYR A 38 7.879 22.027 10.695 1.00 0.39 N ATOM 573 CA TYR A 38 7.892 23.461 10.263 1.00 0.35 C ATOM 574 C TYR A 38 7.025 24.338 11.183 1.00 0.31 C ATOM 575 O TYR A 38 7.516 25.278 11.772 1.00 0.34 O ATOM 576 CB TYR A 38 7.383 23.536 8.796 1.00 0.51 C ATOM 577 CG TYR A 38 7.274 25.008 8.347 1.00 0.58 C ATOM 578 CD1 TYR A 38 8.354 25.654 7.776 1.00 0.91 C ATOM 579 CD2 TYR A 38 6.090 25.705 8.516 1.00 0.54 C ATOM 580 CE1 TYR A 38 8.253 26.974 7.383 1.00 1.12 C ATOM 581 CE2 TYR A 38 5.989 27.023 8.125 1.00 0.68 C ATOM 582 CZ TYR A 38 7.069 27.668 7.557 1.00 0.96 C ATOM 583 OH TYR A 38 6.967 28.988 7.168 1.00 1.21 O ATOM 0 H TYR A 38 7.543 21.372 9.989 1.00 0.39 H new ATOM 0 HA TYR A 38 8.910 23.845 10.328 1.00 0.35 H new ATOM 0 HB2 TYR A 38 8.065 22.997 8.138 1.00 0.51 H new ATOM 0 HB3 TYR A 38 6.411 23.050 8.715 1.00 0.51 H new ATOM 0 HD1 TYR A 38 9.284 25.123 7.636 1.00 0.91 H new ATOM 0 HD2 TYR A 38 5.237 25.211 8.958 1.00 0.54 H new ATOM 0 HE1 TYR A 38 9.104 27.468 6.937 1.00 1.12 H new ATOM 0 HE2 TYR A 38 5.059 27.554 8.264 1.00 0.68 H new ATOM 0 HH TYR A 38 6.065 29.318 7.363 1.00 1.21 H new ATOM 593 N ALA A 39 5.763 24.013 11.290 1.00 0.36 N ATOM 594 CA ALA A 39 4.839 24.808 12.158 1.00 0.43 C ATOM 595 C ALA A 39 5.386 24.968 13.575 1.00 0.39 C ATOM 596 O ALA A 39 5.279 26.031 14.149 1.00 0.45 O ATOM 597 CB ALA A 39 3.472 24.106 12.197 1.00 0.63 C ATOM 0 H ALA A 39 5.328 23.225 10.810 1.00 0.36 H new ATOM 0 HA ALA A 39 4.741 25.808 11.736 1.00 0.43 H new ATOM 0 HB1 ALA A 39 2.788 24.675 12.827 1.00 0.63 H new ATOM 0 HB2 ALA A 39 3.067 24.042 11.187 1.00 0.63 H new ATOM 0 HB3 ALA A 39 3.590 23.102 12.605 1.00 0.63 H new ATOM 603 N ASN A 40 5.956 23.920 14.109 1.00 0.43 N ATOM 604 CA ASN A 40 6.520 23.992 15.492 1.00 0.55 C ATOM 605 C ASN A 40 7.651 25.025 15.467 1.00 0.48 C ATOM 606 O ASN A 40 7.609 25.995 16.202 1.00 0.56 O ATOM 607 CB ASN A 40 7.045 22.590 15.872 1.00 0.72 C ATOM 608 CG ASN A 40 7.604 22.596 17.302 1.00 0.98 C ATOM 609 OD1 ASN A 40 6.891 22.788 18.266 1.00 1.22 O ATOM 610 ND2 ASN A 40 8.880 22.391 17.479 1.00 1.06 N ATOM 0 H ASN A 40 6.056 23.016 13.648 1.00 0.43 H new ATOM 0 HA ASN A 40 5.776 24.291 16.230 1.00 0.55 H new ATOM 0 HB2 ASN A 40 6.240 21.860 15.793 1.00 0.72 H new ATOM 0 HB3 ASN A 40 7.823 22.284 15.172 1.00 0.72 H new ATOM 0 HD21 ASN A 40 9.271 22.393 18.421 1.00 1.06 H new ATOM 0 HD22 ASN A 40 9.487 22.229 16.675 1.00 1.06 H new ATOM 617 N ASP A 41 8.617 24.772 14.615 1.00 0.41 N ATOM 618 CA ASP A 41 9.800 25.671 14.444 1.00 0.44 C ATOM 619 C ASP A 41 9.347 27.140 14.455 1.00 0.37 C ATOM 620 O ASP A 41 9.855 27.958 15.199 1.00 0.59 O ATOM 621 CB ASP A 41 10.468 25.319 13.114 1.00 0.51 C ATOM 622 CG ASP A 41 11.799 26.074 12.925 1.00 0.65 C ATOM 623 OD1 ASP A 41 11.733 27.283 12.776 1.00 0.66 O ATOM 624 OD2 ASP A 41 12.814 25.396 12.942 1.00 0.92 O ATOM 0 H ASP A 41 8.632 23.950 14.011 1.00 0.41 H new ATOM 0 HA ASP A 41 10.509 25.535 15.261 1.00 0.44 H new ATOM 0 HB2 ASP A 41 10.650 24.245 13.071 1.00 0.51 H new ATOM 0 HB3 ASP A 41 9.793 25.561 12.293 1.00 0.51 H new ATOM 629 N ASN A 42 8.387 27.393 13.601 1.00 0.23 N ATOM 630 CA ASN A 42 7.797 28.760 13.445 1.00 0.33 C ATOM 631 C ASN A 42 7.169 29.272 14.763 1.00 0.40 C ATOM 632 O ASN A 42 7.509 30.345 15.224 1.00 0.52 O ATOM 633 CB ASN A 42 6.737 28.691 12.341 1.00 0.43 C ATOM 634 CG ASN A 42 6.378 30.102 11.856 1.00 0.63 C ATOM 635 OD1 ASN A 42 6.917 30.583 10.883 1.00 1.16 O ATOM 636 ND2 ASN A 42 5.477 30.792 12.506 1.00 1.46 N ATOM 0 H ASN A 42 7.976 26.689 12.988 1.00 0.23 H new ATOM 0 HA ASN A 42 8.586 29.464 13.181 1.00 0.33 H new ATOM 0 HB2 ASN A 42 7.110 28.097 11.507 1.00 0.43 H new ATOM 0 HB3 ASN A 42 5.844 28.190 12.716 1.00 0.43 H new ATOM 0 HD21 ASN A 42 5.230 31.731 12.193 1.00 1.46 H new ATOM 0 HD22 ASN A 42 5.021 30.391 13.325 1.00 1.46 H new ATOM 643 N GLY A 43 6.273 28.485 15.316 1.00 0.39 N ATOM 644 CA GLY A 43 5.569 28.831 16.592 1.00 0.50 C ATOM 645 C GLY A 43 4.052 28.890 16.357 1.00 0.52 C ATOM 646 O GLY A 43 3.386 29.791 16.823 1.00 0.60 O ATOM 0 H GLY A 43 5.993 27.588 14.920 1.00 0.39 H new ATOM 0 HA2 GLY A 43 5.798 28.088 17.356 1.00 0.50 H new ATOM 0 HA3 GLY A 43 5.925 29.792 16.964 1.00 0.50 H new ATOM 650 N VAL A 44 3.568 27.913 15.633 1.00 0.49 N ATOM 651 CA VAL A 44 2.112 27.791 15.296 1.00 0.54 C ATOM 652 C VAL A 44 1.620 26.472 15.932 1.00 0.65 C ATOM 653 O VAL A 44 1.561 25.446 15.280 1.00 0.92 O ATOM 654 CB VAL A 44 1.976 27.772 13.744 1.00 0.74 C ATOM 655 CG1 VAL A 44 0.488 27.811 13.360 1.00 0.81 C ATOM 656 CG2 VAL A 44 2.674 29.014 13.133 1.00 0.81 C ATOM 0 H VAL A 44 4.144 27.165 15.246 1.00 0.49 H new ATOM 0 HA VAL A 44 1.515 28.620 15.676 1.00 0.54 H new ATOM 0 HB VAL A 44 2.442 26.864 13.363 1.00 0.74 H new ATOM 0 HG11 VAL A 44 0.392 27.798 12.274 1.00 0.81 H new ATOM 0 HG12 VAL A 44 -0.019 26.942 13.780 1.00 0.81 H new ATOM 0 HG13 VAL A 44 0.034 28.721 13.753 1.00 0.81 H new ATOM 0 HG21 VAL A 44 2.573 28.991 12.048 1.00 0.81 H new ATOM 0 HG22 VAL A 44 2.210 29.920 13.522 1.00 0.81 H new ATOM 0 HG23 VAL A 44 3.731 29.005 13.399 1.00 0.81 H new ATOM 666 N ASP A 45 1.290 26.552 17.199 1.00 0.62 N ATOM 667 CA ASP A 45 0.802 25.361 17.974 1.00 0.80 C ATOM 668 C ASP A 45 -0.542 25.464 18.752 1.00 0.65 C ATOM 669 O ASP A 45 -0.556 25.683 19.948 1.00 0.79 O ATOM 670 CB ASP A 45 1.972 24.981 18.928 1.00 1.16 C ATOM 671 CG ASP A 45 2.549 26.241 19.611 1.00 1.22 C ATOM 672 OD1 ASP A 45 1.877 26.784 20.474 1.00 1.30 O ATOM 673 OD2 ASP A 45 3.648 26.599 19.215 1.00 1.37 O ATOM 0 H ASP A 45 1.339 27.413 17.743 1.00 0.62 H new ATOM 0 HA ASP A 45 0.539 24.602 17.237 1.00 0.80 H new ATOM 0 HB2 ASP A 45 1.618 24.281 19.685 1.00 1.16 H new ATOM 0 HB3 ASP A 45 2.756 24.474 18.366 1.00 1.16 H new ATOM 678 N GLY A 46 -1.636 25.304 18.046 1.00 0.49 N ATOM 679 CA GLY A 46 -3.001 25.370 18.676 1.00 0.45 C ATOM 680 C GLY A 46 -3.722 24.033 18.414 1.00 0.41 C ATOM 681 O GLY A 46 -3.874 23.211 19.296 1.00 0.54 O ATOM 0 H GLY A 46 -1.644 25.127 17.041 1.00 0.49 H new ATOM 0 HA2 GLY A 46 -2.916 25.552 19.747 1.00 0.45 H new ATOM 0 HA3 GLY A 46 -3.573 26.198 18.257 1.00 0.45 H new ATOM 685 N GLU A 47 -4.139 23.889 17.182 1.00 0.29 N ATOM 686 CA GLU A 47 -4.862 22.669 16.672 1.00 0.32 C ATOM 687 C GLU A 47 -4.004 22.249 15.468 1.00 0.31 C ATOM 688 O GLU A 47 -3.530 23.123 14.771 1.00 0.40 O ATOM 689 CB GLU A 47 -6.270 23.059 16.212 1.00 0.40 C ATOM 690 CG GLU A 47 -7.056 21.817 15.738 1.00 0.64 C ATOM 691 CD GLU A 47 -8.393 22.272 15.121 1.00 0.91 C ATOM 692 OE1 GLU A 47 -9.203 22.781 15.878 1.00 0.99 O ATOM 693 OE2 GLU A 47 -8.526 22.087 13.921 1.00 1.25 O ATOM 0 H GLU A 47 -4.002 24.604 16.467 1.00 0.29 H new ATOM 0 HA GLU A 47 -4.980 21.880 17.415 1.00 0.32 H new ATOM 0 HB2 GLU A 47 -6.804 23.542 17.030 1.00 0.40 H new ATOM 0 HB3 GLU A 47 -6.205 23.785 15.401 1.00 0.40 H new ATOM 0 HG2 GLU A 47 -6.473 21.261 15.004 1.00 0.64 H new ATOM 0 HG3 GLU A 47 -7.238 21.145 16.576 1.00 0.64 H new ATOM 700 N TRP A 48 -3.817 20.974 15.227 1.00 0.32 N ATOM 701 CA TRP A 48 -2.966 20.565 14.056 1.00 0.32 C ATOM 702 C TRP A 48 -3.500 19.267 13.431 1.00 0.34 C ATOM 703 O TRP A 48 -3.236 18.198 13.950 1.00 0.48 O ATOM 704 CB TRP A 48 -1.612 20.411 14.620 1.00 0.35 C ATOM 705 CG TRP A 48 -0.432 20.817 13.742 1.00 0.39 C ATOM 706 CD1 TRP A 48 0.750 21.068 14.337 1.00 0.49 C ATOM 707 CD2 TRP A 48 -0.313 21.004 12.409 1.00 0.41 C ATOM 708 NE1 TRP A 48 1.539 21.396 13.341 1.00 0.57 N ATOM 709 CE2 TRP A 48 0.990 21.388 12.142 1.00 0.50 C ATOM 710 CE3 TRP A 48 -1.196 20.894 11.359 1.00 0.41 C ATOM 711 CZ2 TRP A 48 1.397 21.658 10.860 1.00 0.52 C ATOM 712 CZ3 TRP A 48 -0.790 21.162 10.077 1.00 0.44 C ATOM 713 CH2 TRP A 48 0.502 21.543 9.829 1.00 0.48 C ATOM 0 H TRP A 48 -4.207 20.208 15.777 1.00 0.32 H new ATOM 0 HA TRP A 48 -2.971 21.293 13.245 1.00 0.32 H new ATOM 0 HB2 TRP A 48 -1.563 20.994 15.540 1.00 0.35 H new ATOM 0 HB3 TRP A 48 -1.480 19.365 14.898 1.00 0.35 H new ATOM 0 HD1 TRP A 48 0.992 21.012 15.388 1.00 0.49 H new ATOM 0 HE1 TRP A 48 2.518 21.642 13.486 1.00 0.57 H new ATOM 0 HE3 TRP A 48 -2.217 20.594 11.546 1.00 0.41 H new ATOM 0 HZ2 TRP A 48 2.416 21.959 10.665 1.00 0.52 H new ATOM 0 HZ3 TRP A 48 -1.491 21.072 9.260 1.00 0.44 H new ATOM 0 HH2 TRP A 48 0.816 21.753 8.817 1.00 0.48 H new ATOM 724 N THR A 49 -4.235 19.359 12.354 1.00 0.31 N ATOM 725 CA THR A 49 -4.771 18.105 11.730 1.00 0.34 C ATOM 726 C THR A 49 -4.923 18.261 10.227 1.00 0.35 C ATOM 727 O THR A 49 -4.516 19.254 9.672 1.00 0.41 O ATOM 728 CB THR A 49 -6.155 17.724 12.318 1.00 0.38 C ATOM 729 OG1 THR A 49 -6.272 18.192 13.659 1.00 0.46 O ATOM 730 CG2 THR A 49 -6.104 16.210 12.536 1.00 0.43 C ATOM 0 H THR A 49 -4.486 20.229 11.884 1.00 0.31 H new ATOM 0 HA THR A 49 -4.050 17.318 11.951 1.00 0.34 H new ATOM 0 HB THR A 49 -6.938 18.109 11.664 1.00 0.38 H new ATOM 0 HG1 THR A 49 -7.151 17.946 14.016 1.00 0.46 H new ATOM 0 HG21 THR A 49 -7.053 15.870 12.951 1.00 0.43 H new ATOM 0 HG22 THR A 49 -5.925 15.711 11.583 1.00 0.43 H new ATOM 0 HG23 THR A 49 -5.298 15.969 13.229 1.00 0.43 H new ATOM 738 N TYR A 50 -5.514 17.280 9.597 1.00 0.35 N ATOM 739 CA TYR A 50 -5.706 17.322 8.117 1.00 0.40 C ATOM 740 C TYR A 50 -7.161 17.531 7.656 1.00 0.36 C ATOM 741 O TYR A 50 -8.109 17.321 8.388 1.00 0.41 O ATOM 742 CB TYR A 50 -5.038 15.996 7.638 1.00 0.43 C ATOM 743 CG TYR A 50 -5.922 14.923 6.985 1.00 0.38 C ATOM 744 CD1 TYR A 50 -6.249 14.988 5.648 1.00 0.41 C ATOM 745 CD2 TYR A 50 -6.373 13.856 7.738 1.00 0.48 C ATOM 746 CE1 TYR A 50 -7.018 14.001 5.067 1.00 0.42 C ATOM 747 CE2 TYR A 50 -7.142 12.869 7.162 1.00 0.52 C ATOM 748 CZ TYR A 50 -7.466 12.931 5.821 1.00 0.44 C ATOM 749 OH TYR A 50 -8.231 11.940 5.243 1.00 0.54 O ATOM 0 H TYR A 50 -5.876 16.441 10.051 1.00 0.35 H new ATOM 0 HA TYR A 50 -5.248 18.200 7.662 1.00 0.40 H new ATOM 0 HB2 TYR A 50 -4.255 16.258 6.927 1.00 0.43 H new ATOM 0 HB3 TYR A 50 -4.548 15.542 8.499 1.00 0.43 H new ATOM 0 HD1 TYR A 50 -5.901 15.818 5.051 1.00 0.41 H new ATOM 0 HD2 TYR A 50 -6.121 13.795 8.786 1.00 0.48 H new ATOM 0 HE1 TYR A 50 -7.271 14.064 4.019 1.00 0.42 H new ATOM 0 HE2 TYR A 50 -7.493 12.043 7.762 1.00 0.52 H new ATOM 0 HH TYR A 50 -8.457 11.266 5.918 1.00 0.54 H new ATOM 759 N ASP A 51 -7.244 17.946 6.418 1.00 0.37 N ATOM 760 CA ASP A 51 -8.520 18.246 5.699 1.00 0.35 C ATOM 761 C ASP A 51 -8.744 17.282 4.540 1.00 0.32 C ATOM 762 O ASP A 51 -7.822 16.762 3.941 1.00 0.37 O ATOM 763 CB ASP A 51 -8.411 19.716 5.232 1.00 0.35 C ATOM 764 CG ASP A 51 -9.502 20.094 4.221 1.00 0.38 C ATOM 765 OD1 ASP A 51 -9.299 19.764 3.063 1.00 0.39 O ATOM 766 OD2 ASP A 51 -10.474 20.687 4.660 1.00 0.63 O ATOM 0 H ASP A 51 -6.418 18.099 5.839 1.00 0.37 H new ATOM 0 HA ASP A 51 -9.386 18.115 6.347 1.00 0.35 H new ATOM 0 HB2 ASP A 51 -8.478 20.375 6.098 1.00 0.35 H new ATOM 0 HB3 ASP A 51 -7.431 19.879 4.783 1.00 0.35 H new ATOM 829 N THR A 56 -6.070 18.748 1.684 1.00 0.18 N ATOM 830 CA THR A 56 -5.107 19.753 2.226 1.00 0.23 C ATOM 831 C THR A 56 -4.893 19.395 3.699 1.00 0.24 C ATOM 832 O THR A 56 -5.562 18.534 4.232 1.00 0.31 O ATOM 833 CB THR A 56 -5.753 21.134 2.048 1.00 0.32 C ATOM 834 OG1 THR A 56 -5.975 21.247 0.652 1.00 0.40 O ATOM 835 CG2 THR A 56 -4.782 22.279 2.354 1.00 0.48 C ATOM 0 HA THR A 56 -4.141 19.760 1.722 1.00 0.23 H new ATOM 0 HB THR A 56 -6.625 21.205 2.698 1.00 0.32 H new ATOM 0 HG1 THR A 56 -6.333 20.402 0.308 1.00 0.40 H new ATOM 0 HG21 THR A 56 -5.289 23.234 2.213 1.00 0.48 H new ATOM 0 HG22 THR A 56 -4.439 22.199 3.386 1.00 0.48 H new ATOM 0 HG23 THR A 56 -3.926 22.220 1.682 1.00 0.48 H new ATOM 843 N PHE A 57 -3.959 20.058 4.324 1.00 0.27 N ATOM 844 CA PHE A 57 -3.660 19.796 5.764 1.00 0.31 C ATOM 845 C PHE A 57 -3.879 21.161 6.429 1.00 0.32 C ATOM 846 O PHE A 57 -3.819 22.172 5.758 1.00 0.34 O ATOM 847 CB PHE A 57 -2.216 19.282 5.834 1.00 0.31 C ATOM 848 CG PHE A 57 -2.054 18.220 6.938 1.00 0.36 C ATOM 849 CD1 PHE A 57 -2.216 18.543 8.262 1.00 0.43 C ATOM 850 CD2 PHE A 57 -1.765 16.906 6.602 1.00 0.41 C ATOM 851 CE1 PHE A 57 -2.096 17.587 9.247 1.00 0.50 C ATOM 852 CE2 PHE A 57 -1.644 15.943 7.586 1.00 0.48 C ATOM 853 CZ PHE A 57 -1.814 16.286 8.911 1.00 0.51 C ATOM 0 H PHE A 57 -3.382 20.780 3.894 1.00 0.27 H new ATOM 0 HA PHE A 57 -4.274 19.046 6.262 1.00 0.31 H new ATOM 0 HB2 PHE A 57 -1.932 18.856 4.872 1.00 0.31 H new ATOM 0 HB3 PHE A 57 -1.540 20.115 6.026 1.00 0.31 H new ATOM 0 HD1 PHE A 57 -2.441 19.563 8.536 1.00 0.43 H new ATOM 0 HD2 PHE A 57 -1.634 16.634 5.565 1.00 0.41 H new ATOM 0 HE1 PHE A 57 -2.224 17.861 10.284 1.00 0.50 H new ATOM 0 HE2 PHE A 57 -1.416 14.922 7.317 1.00 0.48 H new ATOM 0 HZ PHE A 57 -1.726 15.534 9.681 1.00 0.51 H new ATOM 863 N THR A 58 -4.124 21.205 7.710 1.00 0.32 N ATOM 864 CA THR A 58 -4.346 22.541 8.358 1.00 0.32 C ATOM 865 C THR A 58 -3.910 22.606 9.807 1.00 0.32 C ATOM 866 O THR A 58 -3.999 21.653 10.553 1.00 0.40 O ATOM 867 CB THR A 58 -5.803 22.911 8.425 1.00 0.32 C ATOM 868 OG1 THR A 58 -6.434 22.379 7.269 1.00 0.36 O ATOM 869 CG2 THR A 58 -6.031 24.431 8.311 1.00 0.34 C ATOM 0 H THR A 58 -4.181 20.397 8.329 1.00 0.32 H new ATOM 0 HA THR A 58 -3.756 23.206 7.727 1.00 0.32 H new ATOM 0 HB THR A 58 -6.186 22.538 9.375 1.00 0.32 H new ATOM 0 HG1 THR A 58 -7.388 22.603 7.285 1.00 0.36 H new ATOM 0 HG21 THR A 58 -7.099 24.644 8.365 1.00 0.34 H new ATOM 0 HG22 THR A 58 -5.518 24.938 9.128 1.00 0.34 H new ATOM 0 HG23 THR A 58 -5.638 24.788 7.359 1.00 0.34 H new ATOM 877 N VAL A 59 -3.465 23.773 10.139 1.00 0.31 N ATOM 878 CA VAL A 59 -3.010 24.055 11.515 1.00 0.35 C ATOM 879 C VAL A 59 -3.723 25.350 11.889 1.00 0.35 C ATOM 880 O VAL A 59 -3.830 26.254 11.088 1.00 0.46 O ATOM 881 CB VAL A 59 -1.507 24.206 11.476 1.00 0.36 C ATOM 882 CG1 VAL A 59 -1.102 25.258 10.504 1.00 0.41 C ATOM 883 CG2 VAL A 59 -0.920 24.434 12.879 1.00 0.40 C ATOM 0 H VAL A 59 -3.396 24.563 9.498 1.00 0.31 H new ATOM 0 HA VAL A 59 -3.234 23.278 12.245 1.00 0.35 H new ATOM 0 HB VAL A 59 -1.083 23.267 11.121 1.00 0.36 H new ATOM 0 HG11 VAL A 59 -0.016 25.347 10.495 1.00 0.41 H new ATOM 0 HG12 VAL A 59 -1.452 24.987 9.508 1.00 0.41 H new ATOM 0 HG13 VAL A 59 -1.541 26.212 10.796 1.00 0.41 H new ATOM 0 HG21 VAL A 59 0.163 24.538 12.808 1.00 0.40 H new ATOM 0 HG22 VAL A 59 -1.344 25.342 13.308 1.00 0.40 H new ATOM 0 HG23 VAL A 59 -1.162 23.584 13.517 1.00 0.40 H new ATOM 893 N THR A 60 -4.193 25.402 13.097 1.00 0.36 N ATOM 894 CA THR A 60 -4.911 26.624 13.579 1.00 0.37 C ATOM 895 C THR A 60 -4.210 27.050 14.859 1.00 0.28 C ATOM 896 O THR A 60 -3.658 26.212 15.544 1.00 0.35 O ATOM 897 CB THR A 60 -6.397 26.285 13.861 1.00 0.50 C ATOM 898 OG1 THR A 60 -6.929 25.874 12.609 1.00 0.81 O ATOM 899 CG2 THR A 60 -7.223 27.534 14.229 1.00 0.51 C ATOM 0 H THR A 60 -4.114 24.650 13.782 1.00 0.36 H new ATOM 0 HA THR A 60 -4.892 27.422 12.837 1.00 0.37 H new ATOM 0 HB THR A 60 -6.445 25.558 14.672 1.00 0.50 H new ATOM 0 HG1 THR A 60 -7.875 25.641 12.716 1.00 0.81 H new ATOM 0 HG21 THR A 60 -8.257 27.244 14.417 1.00 0.51 H new ATOM 0 HG22 THR A 60 -6.806 27.995 15.125 1.00 0.51 H new ATOM 0 HG23 THR A 60 -7.190 28.247 13.405 1.00 0.51 H new