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+ -132:sc= 0.617 (180deg=-1.24) USER MOD Set 1.2: A 56 THR OG1 : rot 44:sc= 0.662 USER MOD Single : A 6 THR OG1 : rot 39:sc= 0.0488 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot -152:sc= 0.153 USER MOD Single : A 13 ASN : amide:sc= -0.988 K(o=-0.99,f=-0.32) USER MOD Single : A 21 THR OG1 : rot 87:sc= 0.0577 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc= -0.213 USER MOD Single : A 30 THR OG1 : rot -130:sc= 0.00494 USER MOD Single : A 33 LYS NZ :NH3+ -133:sc= 0 (180deg=-0.484) USER MOD Single : A 36 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.236) USER MOD Single : A 37 GLN : amide:sc= -0.925 K(o=-0.92,f=-0.25) 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= -0.653 K(o=-0.65,f=0) USER MOD Single : A 49 THR OG1 : rot 80:sc= 0.117 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 76 N THR A 6 2.882 11.299 -3.016 1.00 0.51 N ATOM 77 CA THR A 6 1.806 12.238 -3.493 1.00 0.55 C ATOM 78 C THR A 6 2.092 13.646 -2.959 1.00 0.48 C ATOM 79 O THR A 6 2.755 13.810 -1.951 1.00 0.54 O ATOM 80 CB THR A 6 0.422 11.752 -2.977 1.00 0.73 C ATOM 81 OG1 THR A 6 0.154 10.584 -3.735 1.00 0.80 O ATOM 82 CG2 THR A 6 -0.739 12.708 -3.345 1.00 0.98 C ATOM 0 HA THR A 6 1.794 12.257 -4.583 1.00 0.55 H new ATOM 0 HB THR A 6 0.470 11.648 -1.893 1.00 0.73 H new ATOM 0 HG1 THR A 6 0.980 10.068 -3.844 1.00 0.80 H new ATOM 0 HG21 THR A 6 -1.676 12.310 -2.955 1.00 0.98 H new ATOM 0 HG22 THR A 6 -0.553 13.690 -2.910 1.00 0.98 H new ATOM 0 HG23 THR A 6 -0.806 12.798 -4.429 1.00 0.98 H new ATOM 90 N THR A 7 1.564 14.624 -3.647 1.00 0.47 N ATOM 91 CA THR A 7 1.775 16.040 -3.230 1.00 0.51 C ATOM 92 C THR A 7 0.498 16.509 -2.530 1.00 0.50 C ATOM 93 O THR A 7 -0.591 16.409 -3.064 1.00 0.66 O ATOM 94 CB THR A 7 2.055 16.895 -4.483 1.00 0.54 C ATOM 95 OG1 THR A 7 3.229 16.328 -5.055 1.00 0.63 O ATOM 96 CG2 THR A 7 2.481 18.332 -4.110 1.00 0.68 C ATOM 0 H THR A 7 0.993 14.501 -4.483 1.00 0.47 H new ATOM 0 HA THR A 7 2.624 16.135 -2.553 1.00 0.51 H new ATOM 0 HB THR A 7 1.166 16.916 -5.114 1.00 0.54 H new ATOM 0 HG1 THR A 7 3.470 16.823 -5.865 1.00 0.63 H new ATOM 0 HG21 THR A 7 2.669 18.903 -5.019 1.00 0.68 H new ATOM 0 HG22 THR A 7 1.685 18.811 -3.539 1.00 0.68 H new ATOM 0 HG23 THR A 7 3.389 18.298 -3.508 1.00 0.68 H new ATOM 104 N TYR A 8 0.699 17.007 -1.339 1.00 0.46 N ATOM 105 CA TYR A 8 -0.423 17.517 -0.495 1.00 0.43 C ATOM 106 C TYR A 8 -0.052 18.928 -0.088 1.00 0.36 C ATOM 107 O TYR A 8 1.074 19.343 -0.281 1.00 0.39 O ATOM 108 CB TYR A 8 -0.563 16.668 0.746 1.00 0.46 C ATOM 109 CG TYR A 8 -2.003 16.637 1.261 1.00 0.47 C ATOM 110 CD1 TYR A 8 -2.957 15.949 0.538 1.00 0.62 C ATOM 111 CD2 TYR A 8 -2.372 17.270 2.432 1.00 0.42 C ATOM 112 CE1 TYR A 8 -4.261 15.891 0.975 1.00 0.66 C ATOM 113 CE2 TYR A 8 -3.681 17.209 2.869 1.00 0.45 C ATOM 114 CZ TYR A 8 -4.632 16.519 2.143 1.00 0.55 C ATOM 115 OH TYR A 8 -5.945 16.450 2.559 1.00 0.64 O ATOM 0 H TYR A 8 1.619 17.084 -0.904 1.00 0.46 H new ATOM 0 HA TYR A 8 -1.365 17.488 -1.043 1.00 0.43 H new ATOM 0 HB2 TYR A 8 -0.234 15.652 0.529 1.00 0.46 H new ATOM 0 HB3 TYR A 8 0.092 17.055 1.526 1.00 0.46 H new ATOM 0 HD1 TYR A 8 -2.678 15.452 -0.379 1.00 0.62 H new ATOM 0 HD2 TYR A 8 -1.636 17.813 3.007 1.00 0.42 H new ATOM 0 HE1 TYR A 8 -4.997 15.350 0.399 1.00 0.66 H new ATOM 0 HE2 TYR A 8 -3.963 17.705 3.786 1.00 0.45 H new ATOM 0 HH TYR A 8 -6.163 17.246 3.087 1.00 0.64 H new ATOM 125 N LYS A 9 -1.003 19.620 0.471 1.00 0.36 N ATOM 126 CA LYS A 9 -0.705 21.021 0.903 1.00 0.32 C ATOM 127 C LYS A 9 -1.205 21.288 2.314 1.00 0.30 C ATOM 128 O LYS A 9 -2.124 20.651 2.786 1.00 0.34 O ATOM 129 CB LYS A 9 -1.342 22.000 -0.113 1.00 0.38 C ATOM 130 CG LYS A 9 -2.846 21.792 -0.192 1.00 0.46 C ATOM 131 CD LYS A 9 -3.467 22.682 -1.309 1.00 0.69 C ATOM 132 CE LYS A 9 -3.317 24.186 -0.981 1.00 0.74 C ATOM 133 NZ LYS A 9 -4.132 24.541 0.216 1.00 0.72 N ATOM 0 H LYS A 9 -1.952 19.291 0.646 1.00 0.36 H new ATOM 0 HA LYS A 9 0.375 21.169 0.923 1.00 0.32 H new ATOM 0 HB2 LYS A 9 -1.127 23.027 0.181 1.00 0.38 H new ATOM 0 HB3 LYS A 9 -0.897 21.851 -1.097 1.00 0.38 H new ATOM 0 HG2 LYS A 9 -3.063 20.743 -0.393 1.00 0.46 H new ATOM 0 HG3 LYS A 9 -3.302 22.033 0.768 1.00 0.46 H new ATOM 0 HD2 LYS A 9 -2.982 22.465 -2.261 1.00 0.69 H new ATOM 0 HD3 LYS A 9 -4.523 22.437 -1.427 1.00 0.69 H new ATOM 0 HE2 LYS A 9 -2.269 24.422 -0.798 1.00 0.74 H new ATOM 0 HE3 LYS A 9 -3.634 24.784 -1.835 1.00 0.74 H new ATOM 0 HZ1 LYS A 9 -4.688 25.397 0.016 1.00 0.72 H new ATOM 0 HZ2 LYS A 9 -4.775 23.756 0.444 1.00 0.72 H new ATOM 0 HZ3 LYS A 9 -3.502 24.718 1.024 1.00 0.72 H new ATOM 147 N LEU A 10 -0.558 22.241 2.936 1.00 0.29 N ATOM 148 CA LEU A 10 -0.902 22.641 4.333 1.00 0.31 C ATOM 149 C LEU A 10 -0.911 24.163 4.495 1.00 0.31 C ATOM 150 O LEU A 10 -0.058 24.852 3.971 1.00 0.39 O ATOM 151 CB LEU A 10 0.158 21.931 5.215 1.00 0.33 C ATOM 152 CG LEU A 10 0.330 22.335 6.714 1.00 0.32 C ATOM 153 CD1 LEU A 10 1.060 23.687 6.857 1.00 0.37 C ATOM 154 CD2 LEU A 10 -0.993 22.378 7.477 1.00 0.30 C ATOM 0 H LEU A 10 0.211 22.770 2.524 1.00 0.29 H new ATOM 0 HA LEU A 10 -1.910 22.343 4.623 1.00 0.31 H new ATOM 0 HB2 LEU A 10 -0.064 20.864 5.191 1.00 0.33 H new ATOM 0 HB3 LEU A 10 1.125 22.067 4.731 1.00 0.33 H new ATOM 0 HG LEU A 10 0.941 21.551 7.161 1.00 0.32 H new ATOM 0 HD11 LEU A 10 1.162 23.936 7.913 1.00 0.37 H new ATOM 0 HD12 LEU A 10 2.049 23.616 6.404 1.00 0.37 H new ATOM 0 HD13 LEU A 10 0.486 24.465 6.355 1.00 0.37 H new ATOM 0 HD21 LEU A 10 -0.807 22.665 8.512 1.00 0.30 H new ATOM 0 HD22 LEU A 10 -1.657 23.107 7.012 1.00 0.30 H new ATOM 0 HD23 LEU A 10 -1.460 21.393 7.452 1.00 0.30 H new ATOM 166 N VAL A 11 -1.890 24.630 5.225 1.00 0.26 N ATOM 167 CA VAL A 11 -2.042 26.089 5.495 1.00 0.26 C ATOM 168 C VAL A 11 -1.889 26.232 7.011 1.00 0.26 C ATOM 169 O VAL A 11 -2.270 25.375 7.783 1.00 0.35 O ATOM 170 CB VAL A 11 -3.435 26.572 5.082 1.00 0.30 C ATOM 171 CG1 VAL A 11 -3.524 28.108 5.221 1.00 0.37 C ATOM 172 CG2 VAL A 11 -3.706 26.200 3.607 1.00 0.40 C ATOM 0 H VAL A 11 -2.607 24.046 5.655 1.00 0.26 H new ATOM 0 HA VAL A 11 -1.312 26.676 4.938 1.00 0.26 H new ATOM 0 HB VAL A 11 -4.171 26.095 5.729 1.00 0.30 H new ATOM 0 HG11 VAL A 11 -4.518 28.443 4.925 1.00 0.37 H new ATOM 0 HG12 VAL A 11 -3.339 28.391 6.257 1.00 0.37 H new ATOM 0 HG13 VAL A 11 -2.778 28.575 4.579 1.00 0.37 H new ATOM 0 HG21 VAL A 11 -4.699 26.547 3.321 1.00 0.40 H new ATOM 0 HG22 VAL A 11 -2.959 26.672 2.969 1.00 0.40 H new ATOM 0 HG23 VAL A 11 -3.652 25.118 3.489 1.00 0.40 H new ATOM 182 N ILE A 12 -1.335 27.340 7.389 1.00 0.26 N ATOM 183 CA ILE A 12 -1.099 27.647 8.832 1.00 0.26 C ATOM 184 C ILE A 12 -1.882 28.919 9.163 1.00 0.26 C ATOM 185 O ILE A 12 -2.186 29.689 8.272 1.00 0.34 O ATOM 186 CB ILE A 12 0.414 27.907 9.060 1.00 0.30 C ATOM 187 CG1 ILE A 12 1.214 26.708 8.445 1.00 0.38 C ATOM 188 CG2 ILE A 12 0.728 28.109 10.564 1.00 0.35 C ATOM 189 CD1 ILE A 12 2.593 26.486 9.100 1.00 0.48 C ATOM 0 H ILE A 12 -1.025 28.070 6.747 1.00 0.26 H new ATOM 0 HA ILE A 12 -1.418 26.817 9.462 1.00 0.26 H new ATOM 0 HB ILE A 12 0.715 28.830 8.564 1.00 0.30 H new ATOM 0 HG12 ILE A 12 0.623 25.798 8.545 1.00 0.38 H new ATOM 0 HG13 ILE A 12 1.352 26.883 7.378 1.00 0.38 H new ATOM 0 HG21 ILE A 12 1.795 28.289 10.692 1.00 0.35 H new ATOM 0 HG22 ILE A 12 0.168 28.965 10.941 1.00 0.35 H new ATOM 0 HG23 ILE A 12 0.442 27.215 11.119 1.00 0.35 H new ATOM 0 HD11 ILE A 12 3.090 25.640 8.624 1.00 0.48 H new ATOM 0 HD12 ILE A 12 3.203 27.381 8.977 1.00 0.48 H new ATOM 0 HD13 ILE A 12 2.462 26.279 10.162 1.00 0.48 H new ATOM 201 N ASN A 13 -2.183 29.107 10.421 1.00 0.25 N ATOM 202 CA ASN A 13 -2.935 30.332 10.833 1.00 0.27 C ATOM 203 C ASN A 13 -2.770 30.632 12.331 1.00 0.33 C ATOM 204 O ASN A 13 -2.526 29.760 13.141 1.00 0.41 O ATOM 205 CB ASN A 13 -4.428 30.115 10.463 1.00 0.34 C ATOM 206 CG ASN A 13 -5.312 31.236 11.025 1.00 0.46 C ATOM 207 OD1 ASN A 13 -4.951 32.393 11.023 1.00 0.50 O ATOM 208 ND2 ASN A 13 -6.482 30.935 11.513 1.00 0.70 N ATOM 0 H ASN A 13 -1.942 28.469 11.179 1.00 0.25 H new ATOM 0 HA ASN A 13 -2.536 31.200 10.309 1.00 0.27 H new ATOM 0 HB2 ASN A 13 -4.534 30.075 9.379 1.00 0.34 H new ATOM 0 HB3 ASN A 13 -4.765 29.154 10.852 1.00 0.34 H new ATOM 0 HD21 ASN A 13 -7.083 31.669 11.888 1.00 0.70 H new ATOM 0 HD22 ASN A 13 -6.797 29.965 11.520 1.00 0.70 H new ATOM 299 N GLY A 19 0.649 31.383 7.026 1.00 0.41 N ATOM 300 CA GLY A 19 1.461 31.050 5.818 1.00 0.49 C ATOM 301 C GLY A 19 0.837 29.854 5.085 1.00 0.32 C ATOM 302 O GLY A 19 -0.037 29.201 5.617 1.00 0.34 O ATOM 0 HA2 GLY A 19 1.509 31.912 5.152 1.00 0.49 H new ATOM 0 HA3 GLY A 19 2.485 30.815 6.110 1.00 0.49 H new ATOM 306 N GLU A 20 1.298 29.604 3.886 1.00 0.36 N ATOM 307 CA GLU A 20 0.775 28.459 3.073 1.00 0.26 C ATOM 308 C GLU A 20 1.953 27.749 2.389 1.00 0.30 C ATOM 309 O GLU A 20 2.755 28.384 1.731 1.00 0.46 O ATOM 310 CB GLU A 20 -0.243 29.020 2.040 1.00 0.38 C ATOM 311 CG GLU A 20 0.372 30.143 1.170 1.00 0.52 C ATOM 312 CD GLU A 20 -0.716 30.736 0.258 1.00 0.86 C ATOM 313 OE1 GLU A 20 -1.171 29.998 -0.602 1.00 1.08 O ATOM 314 OE2 GLU A 20 -1.032 31.896 0.474 1.00 1.07 O ATOM 0 H GLU A 20 2.026 30.152 3.427 1.00 0.36 H new ATOM 0 HA GLU A 20 0.265 27.727 3.699 1.00 0.26 H new ATOM 0 HB2 GLU A 20 -0.589 28.211 1.396 1.00 0.38 H new ATOM 0 HB3 GLU A 20 -1.117 29.406 2.565 1.00 0.38 H new ATOM 0 HG2 GLU A 20 0.793 30.922 1.806 1.00 0.52 H new ATOM 0 HG3 GLU A 20 1.190 29.746 0.569 1.00 0.52 H new ATOM 321 N THR A 21 2.031 26.453 2.567 1.00 0.26 N ATOM 322 CA THR A 21 3.137 25.648 1.952 1.00 0.37 C ATOM 323 C THR A 21 2.598 24.296 1.479 1.00 0.30 C ATOM 324 O THR A 21 1.516 23.897 1.857 1.00 0.34 O ATOM 325 CB THR A 21 4.261 25.418 2.998 1.00 0.54 C ATOM 326 OG1 THR A 21 3.613 24.814 4.113 1.00 0.63 O ATOM 327 CG2 THR A 21 4.839 26.746 3.536 1.00 0.68 C ATOM 0 H THR A 21 1.367 25.910 3.119 1.00 0.26 H new ATOM 0 HA THR A 21 3.540 26.193 1.098 1.00 0.37 H new ATOM 0 HB THR A 21 5.063 24.837 2.542 1.00 0.54 H new ATOM 0 HG1 THR A 21 3.583 23.843 3.987 1.00 0.63 H new ATOM 0 HG21 THR A 21 5.622 26.534 4.264 1.00 0.68 H new ATOM 0 HG22 THR A 21 5.258 27.321 2.710 1.00 0.68 H new ATOM 0 HG23 THR A 21 4.046 27.321 4.013 1.00 0.68 H new ATOM 335 N THR A 22 3.363 23.618 0.667 1.00 0.38 N ATOM 336 CA THR A 22 2.933 22.278 0.152 1.00 0.33 C ATOM 337 C THR A 22 4.094 21.299 0.423 1.00 0.34 C ATOM 338 O THR A 22 5.193 21.725 0.730 1.00 0.46 O ATOM 339 CB THR A 22 2.662 22.349 -1.365 1.00 0.43 C ATOM 340 OG1 THR A 22 3.900 22.738 -1.949 1.00 0.58 O ATOM 341 CG2 THR A 22 1.686 23.492 -1.719 1.00 0.47 C ATOM 0 H THR A 22 4.274 23.934 0.334 1.00 0.38 H new ATOM 0 HA THR A 22 2.016 21.954 0.644 1.00 0.33 H new ATOM 0 HB THR A 22 2.255 21.396 -1.703 1.00 0.43 H new ATOM 0 HG1 THR A 22 3.797 22.801 -2.922 1.00 0.58 H new ATOM 0 HG21 THR A 22 1.521 23.509 -2.796 1.00 0.47 H new ATOM 0 HG22 THR A 22 0.736 23.331 -1.209 1.00 0.47 H new ATOM 0 HG23 THR A 22 2.111 24.444 -1.402 1.00 0.47 H new ATOM 349 N THR A 23 3.829 20.023 0.306 1.00 0.34 N ATOM 350 CA THR A 23 4.899 18.996 0.546 1.00 0.41 C ATOM 351 C THR A 23 4.686 17.737 -0.307 1.00 0.43 C ATOM 352 O THR A 23 3.624 17.525 -0.860 1.00 0.47 O ATOM 353 CB THR A 23 4.909 18.610 2.059 1.00 0.53 C ATOM 354 OG1 THR A 23 6.114 17.879 2.240 1.00 0.72 O ATOM 355 CG2 THR A 23 3.823 17.562 2.420 1.00 0.68 C ATOM 0 H THR A 23 2.917 19.643 0.054 1.00 0.34 H new ATOM 0 HA THR A 23 5.856 19.431 0.258 1.00 0.41 H new ATOM 0 HB THR A 23 4.772 19.518 2.646 1.00 0.53 H new ATOM 0 HG1 THR A 23 6.191 17.602 3.177 1.00 0.72 H new ATOM 0 HG21 THR A 23 3.878 17.333 3.484 1.00 0.68 H new ATOM 0 HG22 THR A 23 2.837 17.964 2.186 1.00 0.68 H new ATOM 0 HG23 THR A 23 3.990 16.652 1.844 1.00 0.68 H new ATOM 363 N GLU A 24 5.726 16.947 -0.348 1.00 0.50 N ATOM 364 CA GLU A 24 5.756 15.661 -1.104 1.00 0.56 C ATOM 365 C GLU A 24 5.856 14.648 0.041 1.00 0.56 C ATOM 366 O GLU A 24 6.887 14.528 0.676 1.00 0.83 O ATOM 367 CB GLU A 24 7.002 15.663 -2.020 1.00 0.73 C ATOM 368 CG GLU A 24 7.240 14.285 -2.688 1.00 0.88 C ATOM 369 CD GLU A 24 5.989 13.792 -3.445 1.00 0.93 C ATOM 370 OE1 GLU A 24 5.876 14.141 -4.609 1.00 1.22 O ATOM 371 OE2 GLU A 24 5.214 13.096 -2.809 1.00 1.03 O ATOM 0 H GLU A 24 6.599 17.154 0.137 1.00 0.50 H new ATOM 0 HA GLU A 24 4.910 15.460 -1.762 1.00 0.56 H new ATOM 0 HB2 GLU A 24 6.882 16.423 -2.792 1.00 0.73 H new ATOM 0 HB3 GLU A 24 7.880 15.938 -1.436 1.00 0.73 H new ATOM 0 HG2 GLU A 24 8.079 14.357 -3.380 1.00 0.88 H new ATOM 0 HG3 GLU A 24 7.516 13.555 -1.927 1.00 0.88 H new ATOM 378 N ALA A 25 4.770 13.957 0.264 1.00 0.48 N ATOM 379 CA ALA A 25 4.701 12.937 1.357 1.00 0.55 C ATOM 380 C ALA A 25 4.323 11.556 0.828 1.00 0.54 C ATOM 381 O ALA A 25 4.033 11.392 -0.340 1.00 0.61 O ATOM 382 CB ALA A 25 3.664 13.427 2.375 1.00 0.70 C ATOM 0 H ALA A 25 3.910 14.057 -0.275 1.00 0.48 H new ATOM 0 HA ALA A 25 5.682 12.829 1.819 1.00 0.55 H new ATOM 0 HB1 ALA A 25 3.585 12.707 3.190 1.00 0.70 H new ATOM 0 HB2 ALA A 25 3.974 14.393 2.773 1.00 0.70 H new ATOM 0 HB3 ALA A 25 2.695 13.530 1.887 1.00 0.70 H new ATOM 388 N VAL A 26 4.331 10.605 1.726 1.00 0.54 N ATOM 389 CA VAL A 26 3.986 9.194 1.380 1.00 0.57 C ATOM 390 C VAL A 26 2.578 8.949 1.916 1.00 0.59 C ATOM 391 O VAL A 26 1.679 8.629 1.162 1.00 0.71 O ATOM 392 CB VAL A 26 5.028 8.262 2.052 1.00 0.60 C ATOM 393 CG1 VAL A 26 4.665 6.775 1.840 1.00 0.71 C ATOM 394 CG2 VAL A 26 6.422 8.536 1.445 1.00 0.70 C ATOM 0 H VAL A 26 4.568 10.751 2.707 1.00 0.54 H new ATOM 0 HA VAL A 26 4.007 9.000 0.308 1.00 0.57 H new ATOM 0 HB VAL A 26 5.033 8.467 3.123 1.00 0.60 H new ATOM 0 HG11 VAL A 26 5.413 6.146 2.322 1.00 0.71 H new ATOM 0 HG12 VAL A 26 3.686 6.574 2.276 1.00 0.71 H new ATOM 0 HG13 VAL A 26 4.639 6.555 0.773 1.00 0.71 H new ATOM 0 HG21 VAL A 26 7.158 7.883 1.914 1.00 0.70 H new ATOM 0 HG22 VAL A 26 6.396 8.342 0.373 1.00 0.70 H new ATOM 0 HG23 VAL A 26 6.697 9.576 1.619 1.00 0.70 H new ATOM 404 N ASP A 27 2.444 9.113 3.205 1.00 0.50 N ATOM 405 CA ASP A 27 1.129 8.915 3.887 1.00 0.50 C ATOM 406 C ASP A 27 0.710 10.210 4.606 1.00 0.44 C ATOM 407 O ASP A 27 1.498 11.122 4.777 1.00 0.47 O ATOM 408 CB ASP A 27 1.281 7.764 4.902 1.00 0.53 C ATOM 409 CG ASP A 27 -0.052 7.529 5.637 1.00 0.58 C ATOM 410 OD1 ASP A 27 -0.914 6.915 5.031 1.00 0.82 O ATOM 411 OD2 ASP A 27 -0.127 7.994 6.764 1.00 0.53 O ATOM 0 H ASP A 27 3.206 9.381 3.828 1.00 0.50 H new ATOM 0 HA ASP A 27 0.358 8.667 3.157 1.00 0.50 H new ATOM 0 HB2 ASP A 27 1.588 6.853 4.388 1.00 0.53 H new ATOM 0 HB3 ASP A 27 2.065 8.003 5.621 1.00 0.53 H new ATOM 416 N ALA A 28 -0.541 10.242 5.002 1.00 0.44 N ATOM 417 CA ALA A 28 -1.123 11.418 5.727 1.00 0.44 C ATOM 418 C ALA A 28 -0.149 11.872 6.826 1.00 0.39 C ATOM 419 O ALA A 28 0.182 13.036 6.954 1.00 0.47 O ATOM 420 CB ALA A 28 -2.467 10.993 6.338 1.00 0.57 C ATOM 0 H ALA A 28 -1.201 9.480 4.848 1.00 0.44 H new ATOM 0 HA ALA A 28 -1.283 12.251 5.043 1.00 0.44 H new ATOM 0 HB1 ALA A 28 -2.907 11.836 6.871 1.00 0.57 H new ATOM 0 HB2 ALA A 28 -3.142 10.672 5.545 1.00 0.57 H new ATOM 0 HB3 ALA A 28 -2.306 10.169 7.033 1.00 0.57 H new ATOM 426 N ALA A 29 0.286 10.902 7.595 1.00 0.37 N ATOM 427 CA ALA A 29 1.242 11.175 8.705 1.00 0.44 C ATOM 428 C ALA A 29 2.508 11.837 8.152 1.00 0.38 C ATOM 429 O ALA A 29 2.889 12.879 8.639 1.00 0.49 O ATOM 430 CB ALA A 29 1.582 9.846 9.395 1.00 0.59 C ATOM 0 H ALA A 29 0.014 9.924 7.496 1.00 0.37 H new ATOM 0 HA ALA A 29 0.794 11.855 9.429 1.00 0.44 H new ATOM 0 HB1 ALA A 29 2.282 10.028 10.211 1.00 0.59 H new ATOM 0 HB2 ALA A 29 0.671 9.398 9.792 1.00 0.59 H new ATOM 0 HB3 ALA A 29 2.035 9.167 8.673 1.00 0.59 H new ATOM 436 N THR A 30 3.132 11.234 7.165 1.00 0.38 N ATOM 437 CA THR A 30 4.381 11.829 6.567 1.00 0.41 C ATOM 438 C THR A 30 4.183 13.333 6.327 1.00 0.35 C ATOM 439 O THR A 30 4.990 14.151 6.726 1.00 0.43 O ATOM 440 CB THR A 30 4.705 11.129 5.221 1.00 0.45 C ATOM 441 OG1 THR A 30 4.818 9.747 5.514 1.00 0.53 O ATOM 442 CG2 THR A 30 6.112 11.521 4.716 1.00 0.54 C ATOM 0 H THR A 30 2.832 10.354 6.745 1.00 0.38 H new ATOM 0 HA THR A 30 5.209 11.682 7.260 1.00 0.41 H new ATOM 0 HB THR A 30 3.941 11.393 4.490 1.00 0.45 H new ATOM 0 HG1 THR A 30 5.651 9.399 5.132 1.00 0.53 H new ATOM 0 HG21 THR A 30 6.313 11.016 3.771 1.00 0.54 H new ATOM 0 HG22 THR A 30 6.158 12.600 4.568 1.00 0.54 H new ATOM 0 HG23 THR A 30 6.859 11.224 5.452 1.00 0.54 H new ATOM 450 N ALA A 31 3.098 13.646 5.666 1.00 0.29 N ATOM 451 CA ALA A 31 2.780 15.077 5.367 1.00 0.27 C ATOM 452 C ALA A 31 2.823 15.894 6.648 1.00 0.26 C ATOM 453 O ALA A 31 3.595 16.831 6.753 1.00 0.28 O ATOM 454 CB ALA A 31 1.371 15.190 4.752 1.00 0.32 C ATOM 0 H ALA A 31 2.416 12.971 5.319 1.00 0.29 H new ATOM 0 HA ALA A 31 3.519 15.456 4.661 1.00 0.27 H new ATOM 0 HB1 ALA A 31 1.150 16.236 4.538 1.00 0.32 H new ATOM 0 HB2 ALA A 31 1.330 14.614 3.827 1.00 0.32 H new ATOM 0 HB3 ALA A 31 0.635 14.800 5.455 1.00 0.32 H new ATOM 460 N GLU A 32 1.990 15.499 7.582 1.00 0.30 N ATOM 461 CA GLU A 32 1.938 16.219 8.883 1.00 0.32 C ATOM 462 C GLU A 32 3.349 16.392 9.454 1.00 0.28 C ATOM 463 O GLU A 32 3.684 17.480 9.856 1.00 0.43 O ATOM 464 CB GLU A 32 1.065 15.432 9.879 1.00 0.42 C ATOM 465 CG GLU A 32 0.951 16.256 11.191 1.00 0.55 C ATOM 466 CD GLU A 32 -0.124 15.647 12.109 1.00 0.71 C ATOM 467 OE1 GLU A 32 0.092 14.521 12.534 1.00 0.84 O ATOM 468 OE2 GLU A 32 -1.102 16.344 12.330 1.00 0.97 O ATOM 0 H GLU A 32 1.348 14.711 7.495 1.00 0.30 H new ATOM 0 HA GLU A 32 1.503 17.205 8.721 1.00 0.32 H new ATOM 0 HB2 GLU A 32 0.076 15.253 9.457 1.00 0.42 H new ATOM 0 HB3 GLU A 32 1.507 14.456 10.081 1.00 0.42 H new ATOM 0 HG2 GLU A 32 1.912 16.271 11.705 1.00 0.55 H new ATOM 0 HG3 GLU A 32 0.698 17.290 10.959 1.00 0.55 H new ATOM 475 N LYS A 33 4.122 15.331 9.468 1.00 0.30 N ATOM 476 CA LYS A 33 5.523 15.358 10.002 1.00 0.28 C ATOM 477 C LYS A 33 6.396 16.454 9.373 1.00 0.25 C ATOM 478 O LYS A 33 7.004 17.222 10.091 1.00 0.35 O ATOM 479 CB LYS A 33 6.128 13.942 9.776 1.00 0.38 C ATOM 480 CG LYS A 33 7.567 13.803 10.356 1.00 0.38 C ATOM 481 CD LYS A 33 8.640 14.013 9.257 1.00 0.76 C ATOM 482 CE LYS A 33 10.047 13.766 9.852 1.00 0.74 C ATOM 483 NZ LYS A 33 10.375 14.787 10.893 1.00 0.96 N ATOM 0 H LYS A 33 3.829 14.418 9.120 1.00 0.30 H new ATOM 0 HA LYS A 33 5.496 15.608 11.063 1.00 0.28 H new ATOM 0 HB2 LYS A 33 5.481 13.197 10.239 1.00 0.38 H new ATOM 0 HB3 LYS A 33 6.149 13.727 8.708 1.00 0.38 H new ATOM 0 HG2 LYS A 33 7.712 14.532 11.153 1.00 0.38 H new ATOM 0 HG3 LYS A 33 7.688 12.816 10.801 1.00 0.38 H new ATOM 0 HD2 LYS A 33 8.461 13.332 8.425 1.00 0.76 H new ATOM 0 HD3 LYS A 33 8.575 15.026 8.860 1.00 0.76 H new ATOM 0 HE2 LYS A 33 10.091 12.769 10.289 1.00 0.74 H new ATOM 0 HE3 LYS A 33 10.793 13.799 9.058 1.00 0.74 H new ATOM 0 HZ1 LYS A 33 11.333 15.156 10.727 1.00 0.96 H new ATOM 0 HZ2 LYS A 33 9.690 15.568 10.842 1.00 0.96 H new ATOM 0 HZ3 LYS A 33 10.331 14.349 11.835 1.00 0.96 H new ATOM 497 N VAL A 34 6.447 16.518 8.064 1.00 0.25 N ATOM 498 CA VAL A 34 7.297 17.585 7.421 1.00 0.25 C ATOM 499 C VAL A 34 6.735 18.945 7.809 1.00 0.21 C ATOM 500 O VAL A 34 7.452 19.804 8.291 1.00 0.28 O ATOM 501 CB VAL A 34 7.269 17.403 5.873 1.00 0.34 C ATOM 502 CG1 VAL A 34 8.127 18.497 5.192 1.00 0.45 C ATOM 503 CG2 VAL A 34 7.844 16.022 5.497 1.00 0.47 C ATOM 0 H VAL A 34 5.953 15.898 7.422 1.00 0.25 H new ATOM 0 HA VAL A 34 8.330 17.510 7.760 1.00 0.25 H new ATOM 0 HB VAL A 34 6.236 17.482 5.535 1.00 0.34 H new ATOM 0 HG11 VAL A 34 8.100 18.360 4.111 1.00 0.45 H new ATOM 0 HG12 VAL A 34 7.729 19.480 5.443 1.00 0.45 H new ATOM 0 HG13 VAL A 34 9.157 18.422 5.542 1.00 0.45 H new ATOM 0 HG21 VAL A 34 7.822 15.901 4.414 1.00 0.47 H new ATOM 0 HG22 VAL A 34 8.873 15.948 5.849 1.00 0.47 H new ATOM 0 HG23 VAL A 34 7.244 15.239 5.962 1.00 0.47 H new ATOM 513 N PHE A 35 5.458 19.101 7.596 1.00 0.19 N ATOM 514 CA PHE A 35 4.819 20.396 7.951 1.00 0.22 C ATOM 515 C PHE A 35 5.003 20.678 9.451 1.00 0.23 C ATOM 516 O PHE A 35 5.059 21.822 9.844 1.00 0.44 O ATOM 517 CB PHE A 35 3.340 20.334 7.629 1.00 0.26 C ATOM 518 CG PHE A 35 3.050 20.309 6.117 1.00 0.28 C ATOM 519 CD1 PHE A 35 3.594 21.255 5.263 1.00 0.31 C ATOM 520 CD2 PHE A 35 2.214 19.338 5.596 1.00 0.33 C ATOM 521 CE1 PHE A 35 3.305 21.229 3.912 1.00 0.32 C ATOM 522 CE2 PHE A 35 1.925 19.312 4.248 1.00 0.37 C ATOM 523 CZ PHE A 35 2.468 20.257 3.405 1.00 0.34 C ATOM 0 H PHE A 35 4.837 18.397 7.197 1.00 0.19 H new ATOM 0 HA PHE A 35 5.287 21.195 7.376 1.00 0.22 H new ATOM 0 HB2 PHE A 35 2.911 19.444 8.090 1.00 0.26 H new ATOM 0 HB3 PHE A 35 2.841 21.195 8.074 1.00 0.26 H new ATOM 0 HD1 PHE A 35 4.249 22.018 5.656 1.00 0.31 H new ATOM 0 HD2 PHE A 35 1.784 18.594 6.250 1.00 0.33 H new ATOM 0 HE1 PHE A 35 3.734 21.969 3.253 1.00 0.32 H new ATOM 0 HE2 PHE A 35 1.271 18.549 3.852 1.00 0.37 H new ATOM 0 HZ PHE A 35 2.239 20.237 2.350 1.00 0.34 H new ATOM 533 N LYS A 36 5.096 19.637 10.245 1.00 0.26 N ATOM 534 CA LYS A 36 5.273 19.799 11.721 1.00 0.26 C ATOM 535 C LYS A 36 6.649 20.415 11.923 1.00 0.28 C ATOM 536 O LYS A 36 6.714 21.468 12.512 1.00 0.36 O ATOM 537 CB LYS A 36 5.174 18.406 12.416 1.00 0.31 C ATOM 538 CG LYS A 36 4.853 18.518 13.938 1.00 0.41 C ATOM 539 CD LYS A 36 5.964 19.189 14.784 1.00 0.59 C ATOM 540 CE LYS A 36 7.278 18.387 14.708 1.00 0.70 C ATOM 541 NZ LYS A 36 8.292 18.996 15.615 1.00 0.90 N ATOM 0 H LYS A 36 5.056 18.669 9.926 1.00 0.26 H new ATOM 0 HA LYS A 36 4.502 20.435 12.157 1.00 0.26 H new ATOM 0 HB2 LYS A 36 4.400 17.814 11.928 1.00 0.31 H new ATOM 0 HB3 LYS A 36 6.114 17.871 12.285 1.00 0.31 H new ATOM 0 HG2 LYS A 36 3.930 19.084 14.060 1.00 0.41 H new ATOM 0 HG3 LYS A 36 4.669 17.518 14.332 1.00 0.41 H new ATOM 0 HD2 LYS A 36 6.133 20.205 14.428 1.00 0.59 H new ATOM 0 HD3 LYS A 36 5.640 19.265 15.822 1.00 0.59 H new ATOM 0 HE2 LYS A 36 7.099 17.350 14.991 1.00 0.70 H new ATOM 0 HE3 LYS A 36 7.651 18.378 13.684 1.00 0.70 H new ATOM 0 HZ1 LYS A 36 9.091 18.341 15.732 1.00 0.90 H new ATOM 0 HZ2 LYS A 36 8.634 19.888 15.204 1.00 0.90 H new ATOM 0 HZ3 LYS A 36 7.860 19.185 16.542 1.00 0.90 H new ATOM 555 N GLN A 37 7.700 19.782 11.451 1.00 0.28 N ATOM 556 CA GLN A 37 9.082 20.359 11.623 1.00 0.28 C ATOM 557 C GLN A 37 9.037 21.873 11.382 1.00 0.29 C ATOM 558 O GLN A 37 9.468 22.660 12.200 1.00 0.36 O ATOM 559 CB GLN A 37 10.041 19.688 10.614 1.00 0.29 C ATOM 560 CG GLN A 37 10.256 18.208 11.007 1.00 0.63 C ATOM 561 CD GLN A 37 10.954 18.102 12.379 1.00 1.12 C ATOM 562 OE1 GLN A 37 10.714 17.186 13.138 1.00 1.76 O ATOM 563 NE2 GLN A 37 11.824 19.009 12.731 1.00 1.41 N ATOM 0 H GLN A 37 7.664 18.892 10.954 1.00 0.28 H new ATOM 0 HA GLN A 37 9.439 20.172 12.636 1.00 0.28 H new ATOM 0 HB2 GLN A 37 9.628 19.751 9.607 1.00 0.29 H new ATOM 0 HB3 GLN A 37 10.996 20.213 10.600 1.00 0.29 H new ATOM 0 HG2 GLN A 37 9.296 17.693 11.041 1.00 0.63 H new ATOM 0 HG3 GLN A 37 10.858 17.709 10.248 1.00 0.63 H new ATOM 0 HE21 GLN A 37 12.035 19.784 12.103 1.00 1.41 H new ATOM 0 HE22 GLN A 37 12.293 18.943 13.634 1.00 1.41 H new ATOM 572 N TYR A 38 8.489 22.212 10.245 1.00 0.29 N ATOM 573 CA TYR A 38 8.363 23.655 9.858 1.00 0.29 C ATOM 574 C TYR A 38 7.530 24.444 10.894 1.00 0.26 C ATOM 575 O TYR A 38 8.001 25.394 11.487 1.00 0.31 O ATOM 576 CB TYR A 38 7.716 23.690 8.453 1.00 0.40 C ATOM 577 CG TYR A 38 7.240 25.102 8.062 1.00 0.49 C ATOM 578 CD1 TYR A 38 8.106 26.184 8.055 1.00 0.63 C ATOM 579 CD2 TYR A 38 5.915 25.294 7.708 1.00 0.92 C ATOM 580 CE1 TYR A 38 7.649 27.439 7.694 1.00 0.96 C ATOM 581 CE2 TYR A 38 5.460 26.547 7.350 1.00 1.19 C ATOM 582 CZ TYR A 38 6.324 27.624 7.340 1.00 1.14 C ATOM 583 OH TYR A 38 5.861 28.873 6.979 1.00 1.51 O ATOM 0 H TYR A 38 8.120 21.550 9.562 1.00 0.29 H new ATOM 0 HA TYR A 38 9.341 24.136 9.835 1.00 0.29 H new ATOM 0 HB2 TYR A 38 8.436 23.335 7.715 1.00 0.40 H new ATOM 0 HB3 TYR A 38 6.869 23.004 8.428 1.00 0.40 H new ATOM 0 HD1 TYR A 38 9.141 26.047 8.332 1.00 0.63 H new ATOM 0 HD2 TYR A 38 5.233 24.457 7.712 1.00 0.92 H new ATOM 0 HE1 TYR A 38 8.329 28.278 7.688 1.00 0.96 H new ATOM 0 HE2 TYR A 38 4.424 26.686 7.077 1.00 1.19 H new ATOM 0 HH TYR A 38 4.907 28.818 6.761 1.00 1.51 H new ATOM 593 N ALA A 39 6.306 24.032 11.091 1.00 0.27 N ATOM 594 CA ALA A 39 5.394 24.708 12.067 1.00 0.28 C ATOM 595 C ALA A 39 6.029 24.858 13.453 1.00 0.29 C ATOM 596 O ALA A 39 5.793 25.837 14.128 1.00 0.44 O ATOM 597 CB ALA A 39 4.098 23.888 12.162 1.00 0.35 C ATOM 0 H ALA A 39 5.889 23.237 10.606 1.00 0.27 H new ATOM 0 HA ALA A 39 5.189 25.717 11.709 1.00 0.28 H new ATOM 0 HB1 ALA A 39 3.418 24.363 12.869 1.00 0.35 H new ATOM 0 HB2 ALA A 39 3.626 23.839 11.181 1.00 0.35 H new ATOM 0 HB3 ALA A 39 4.330 22.879 12.504 1.00 0.35 H new ATOM 603 N ASN A 40 6.811 23.885 13.841 1.00 0.28 N ATOM 604 CA ASN A 40 7.494 23.913 15.168 1.00 0.35 C ATOM 605 C ASN A 40 8.503 25.059 15.086 1.00 0.43 C ATOM 606 O ASN A 40 8.438 25.970 15.890 1.00 0.51 O ATOM 607 CB ASN A 40 8.199 22.555 15.394 1.00 0.39 C ATOM 608 CG ASN A 40 8.906 22.546 16.755 1.00 0.54 C ATOM 609 OD1 ASN A 40 8.284 22.597 17.796 1.00 0.72 O ATOM 610 ND2 ASN A 40 10.209 22.482 16.786 1.00 0.75 N ATOM 0 H ASN A 40 7.009 23.055 13.282 1.00 0.28 H new ATOM 0 HA ASN A 40 6.807 24.067 16.000 1.00 0.35 H new ATOM 0 HB2 ASN A 40 7.470 21.746 15.349 1.00 0.39 H new ATOM 0 HB3 ASN A 40 8.923 22.376 14.599 1.00 0.39 H new ATOM 0 HD21 ASN A 40 10.698 22.475 17.681 1.00 0.75 H new ATOM 0 HD22 ASN A 40 10.738 22.439 15.915 1.00 0.75 H new ATOM 617 N ASP A 41 9.395 24.962 14.123 1.00 0.42 N ATOM 618 CA ASP A 41 10.447 26.009 13.898 1.00 0.52 C ATOM 619 C ASP A 41 9.832 27.399 14.109 1.00 0.58 C ATOM 620 O ASP A 41 10.338 28.217 14.853 1.00 0.68 O ATOM 621 CB ASP A 41 10.974 25.882 12.470 1.00 0.51 C ATOM 622 CG ASP A 41 12.111 26.890 12.219 1.00 0.66 C ATOM 623 OD1 ASP A 41 13.141 26.725 12.852 1.00 0.79 O ATOM 624 OD2 ASP A 41 11.882 27.773 11.407 1.00 0.72 O ATOM 0 H ASP A 41 9.437 24.181 13.468 1.00 0.42 H new ATOM 0 HA ASP A 41 11.269 25.873 14.601 1.00 0.52 H new ATOM 0 HB2 ASP A 41 11.336 24.868 12.299 1.00 0.51 H new ATOM 0 HB3 ASP A 41 10.164 26.055 11.761 1.00 0.51 H new ATOM 629 N ASN A 42 8.735 27.584 13.417 1.00 0.54 N ATOM 630 CA ASN A 42 7.973 28.869 13.482 1.00 0.61 C ATOM 631 C ASN A 42 7.494 29.140 14.927 1.00 0.66 C ATOM 632 O ASN A 42 7.854 30.141 15.515 1.00 0.82 O ATOM 633 CB ASN A 42 6.777 28.758 12.523 1.00 0.59 C ATOM 634 CG ASN A 42 6.008 30.085 12.482 1.00 0.71 C ATOM 635 OD1 ASN A 42 6.497 31.089 12.003 1.00 0.83 O ATOM 636 ND2 ASN A 42 4.802 30.134 12.977 1.00 0.85 N ATOM 0 H ASN A 42 8.328 26.884 12.797 1.00 0.54 H new ATOM 0 HA ASN A 42 8.611 29.703 13.188 1.00 0.61 H new ATOM 0 HB2 ASN A 42 7.126 28.500 11.523 1.00 0.59 H new ATOM 0 HB3 ASN A 42 6.115 27.955 12.847 1.00 0.59 H new ATOM 0 HD21 ASN A 42 4.279 31.009 12.960 1.00 0.85 H new ATOM 0 HD22 ASN A 42 4.382 29.297 13.381 1.00 0.85 H new ATOM 643 N GLY A 43 6.699 28.232 15.444 1.00 0.57 N ATOM 644 CA GLY A 43 6.146 28.337 16.830 1.00 0.64 C ATOM 645 C GLY A 43 4.613 28.414 16.807 1.00 0.54 C ATOM 646 O GLY A 43 4.024 29.195 17.530 1.00 0.61 O ATOM 0 H GLY A 43 6.402 27.395 14.943 1.00 0.57 H new ATOM 0 HA2 GLY A 43 6.461 27.475 17.417 1.00 0.64 H new ATOM 0 HA3 GLY A 43 6.551 29.222 17.321 1.00 0.64 H new ATOM 650 N VAL A 44 4.018 27.598 15.970 1.00 0.43 N ATOM 651 CA VAL A 44 2.521 27.557 15.835 1.00 0.38 C ATOM 652 C VAL A 44 2.005 26.106 15.988 1.00 0.36 C ATOM 653 O VAL A 44 2.804 25.191 15.986 1.00 0.59 O ATOM 654 CB VAL A 44 2.200 28.188 14.441 1.00 0.38 C ATOM 655 CG1 VAL A 44 2.844 27.357 13.311 1.00 0.51 C ATOM 656 CG2 VAL A 44 0.677 28.299 14.196 1.00 0.42 C ATOM 0 H VAL A 44 4.513 26.946 15.362 1.00 0.43 H new ATOM 0 HA VAL A 44 2.013 28.121 16.617 1.00 0.38 H new ATOM 0 HB VAL A 44 2.619 29.194 14.440 1.00 0.38 H new ATOM 0 HG11 VAL A 44 2.611 27.810 12.348 1.00 0.51 H new ATOM 0 HG12 VAL A 44 3.925 27.333 13.448 1.00 0.51 H new ATOM 0 HG13 VAL A 44 2.452 26.340 13.338 1.00 0.51 H new ATOM 0 HG21 VAL A 44 0.497 28.742 13.217 1.00 0.42 H new ATOM 0 HG22 VAL A 44 0.229 27.306 14.232 1.00 0.42 H new ATOM 0 HG23 VAL A 44 0.229 28.927 14.966 1.00 0.42 H new ATOM 666 N ASP A 45 0.697 25.971 16.104 1.00 0.39 N ATOM 667 CA ASP A 45 -0.042 24.657 16.270 1.00 0.42 C ATOM 668 C ASP A 45 -1.272 24.847 17.178 1.00 0.31 C ATOM 669 O ASP A 45 -1.530 25.930 17.657 1.00 0.44 O ATOM 670 CB ASP A 45 0.846 23.543 16.943 1.00 0.59 C ATOM 671 CG ASP A 45 1.419 23.957 18.328 1.00 0.67 C ATOM 672 OD1 ASP A 45 1.192 25.076 18.767 1.00 0.60 O ATOM 673 OD2 ASP A 45 2.076 23.094 18.883 1.00 1.01 O ATOM 0 H ASP A 45 0.068 26.774 16.089 1.00 0.39 H new ATOM 0 HA ASP A 45 -0.322 24.344 15.264 1.00 0.42 H new ATOM 0 HB2 ASP A 45 0.251 22.638 17.061 1.00 0.59 H new ATOM 0 HB3 ASP A 45 1.672 23.296 16.276 1.00 0.59 H new ATOM 678 N GLY A 46 -1.987 23.770 17.377 1.00 0.32 N ATOM 679 CA GLY A 46 -3.219 23.779 18.241 1.00 0.36 C ATOM 680 C GLY A 46 -4.292 22.904 17.589 1.00 0.32 C ATOM 681 O GLY A 46 -4.738 21.924 18.155 1.00 0.43 O ATOM 0 H GLY A 46 -1.768 22.861 16.970 1.00 0.32 H new ATOM 0 HA2 GLY A 46 -2.983 23.405 19.237 1.00 0.36 H new ATOM 0 HA3 GLY A 46 -3.587 24.798 18.362 1.00 0.36 H new ATOM 685 N GLU A 47 -4.661 23.308 16.406 1.00 0.29 N ATOM 686 CA GLU A 47 -5.690 22.596 15.585 1.00 0.30 C ATOM 687 C GLU A 47 -4.769 22.217 14.430 1.00 0.26 C ATOM 688 O GLU A 47 -4.718 22.859 13.403 1.00 0.31 O ATOM 689 CB GLU A 47 -6.806 23.602 15.195 1.00 0.38 C ATOM 690 CG GLU A 47 -7.911 22.927 14.332 1.00 0.46 C ATOM 691 CD GLU A 47 -7.368 22.546 12.939 1.00 0.54 C ATOM 692 OE1 GLU A 47 -7.140 23.477 12.177 1.00 0.60 O ATOM 693 OE2 GLU A 47 -7.206 21.351 12.741 1.00 0.68 O ATOM 0 H GLU A 47 -4.277 24.137 15.954 1.00 0.29 H new ATOM 0 HA GLU A 47 -6.236 21.761 16.024 1.00 0.30 H new ATOM 0 HB2 GLU A 47 -7.253 24.019 16.098 1.00 0.38 H new ATOM 0 HB3 GLU A 47 -6.370 24.434 14.642 1.00 0.38 H new ATOM 0 HG2 GLU A 47 -8.280 22.035 14.839 1.00 0.46 H new ATOM 0 HG3 GLU A 47 -8.758 23.605 14.223 1.00 0.46 H new ATOM 700 N TRP A 48 -4.054 21.158 14.677 1.00 0.25 N ATOM 701 CA TRP A 48 -3.073 20.617 13.695 1.00 0.24 C ATOM 702 C TRP A 48 -3.576 19.294 13.112 1.00 0.24 C ATOM 703 O TRP A 48 -3.103 18.221 13.440 1.00 0.32 O ATOM 704 CB TRP A 48 -1.830 20.477 14.470 1.00 0.30 C ATOM 705 CG TRP A 48 -0.526 20.397 13.669 1.00 0.28 C ATOM 706 CD1 TRP A 48 0.643 20.439 14.334 1.00 0.38 C ATOM 707 CD2 TRP A 48 -0.284 20.285 12.337 1.00 0.28 C ATOM 708 NE1 TRP A 48 1.547 20.354 13.384 1.00 0.43 N ATOM 709 CE2 TRP A 48 1.087 20.258 12.151 1.00 0.37 C ATOM 710 CE3 TRP A 48 -1.094 20.211 11.222 1.00 0.27 C ATOM 711 CZ2 TRP A 48 1.633 20.156 10.894 1.00 0.45 C ATOM 712 CZ3 TRP A 48 -0.547 20.110 9.969 1.00 0.36 C ATOM 713 CH2 TRP A 48 0.806 20.080 9.801 1.00 0.43 C ATOM 0 H TRP A 48 -4.110 20.628 15.546 1.00 0.25 H new ATOM 0 HA TRP A 48 -2.920 21.259 12.828 1.00 0.24 H new ATOM 0 HB2 TRP A 48 -1.758 21.323 15.154 1.00 0.30 H new ATOM 0 HB3 TRP A 48 -1.910 19.578 15.082 1.00 0.30 H new ATOM 0 HD1 TRP A 48 0.801 20.523 15.399 1.00 0.38 H new ATOM 0 HE1 TRP A 48 2.546 20.362 13.588 1.00 0.43 H new ATOM 0 HE3 TRP A 48 -2.168 20.233 11.338 1.00 0.27 H new ATOM 0 HZ2 TRP A 48 2.705 20.136 10.767 1.00 0.45 H new ATOM 0 HZ3 TRP A 48 -1.194 20.054 9.106 1.00 0.36 H new ATOM 0 HH2 TRP A 48 1.226 19.997 8.810 1.00 0.43 H new ATOM 724 N THR A 49 -4.541 19.442 12.252 1.00 0.23 N ATOM 725 CA THR A 49 -5.159 18.246 11.585 1.00 0.24 C ATOM 726 C THR A 49 -5.402 18.515 10.119 1.00 0.26 C ATOM 727 O THR A 49 -5.010 19.543 9.626 1.00 0.31 O ATOM 728 CB THR A 49 -6.503 17.878 12.231 1.00 0.31 C ATOM 729 OG1 THR A 49 -6.475 18.396 13.552 1.00 0.38 O ATOM 730 CG2 THR A 49 -6.481 16.355 12.412 1.00 0.37 C ATOM 0 H THR A 49 -4.936 20.341 11.975 1.00 0.23 H new ATOM 0 HA THR A 49 -4.457 17.421 11.704 1.00 0.24 H new ATOM 0 HB THR A 49 -7.349 18.239 11.646 1.00 0.31 H new ATOM 0 HG1 THR A 49 -6.684 19.353 13.533 1.00 0.38 H new ATOM 0 HG21 THR A 49 -7.415 16.029 12.870 1.00 0.37 H new ATOM 0 HG22 THR A 49 -6.366 15.875 11.440 1.00 0.37 H new ATOM 0 HG23 THR A 49 -5.646 16.077 13.055 1.00 0.37 H new ATOM 738 N TYR A 50 -6.052 17.597 9.455 1.00 0.29 N ATOM 739 CA TYR A 50 -6.332 17.766 8.000 1.00 0.33 C ATOM 740 C TYR A 50 -7.784 18.052 7.579 1.00 0.37 C ATOM 741 O TYR A 50 -8.723 17.933 8.342 1.00 0.49 O ATOM 742 CB TYR A 50 -5.761 16.477 7.341 1.00 0.39 C ATOM 743 CG TYR A 50 -6.821 15.536 6.739 1.00 0.50 C ATOM 744 CD1 TYR A 50 -7.791 14.967 7.545 1.00 0.58 C ATOM 745 CD2 TYR A 50 -6.809 15.239 5.393 1.00 0.74 C ATOM 746 CE1 TYR A 50 -8.731 14.110 7.011 1.00 0.75 C ATOM 747 CE2 TYR A 50 -7.749 14.382 4.855 1.00 0.86 C ATOM 748 CZ TYR A 50 -8.716 13.810 5.662 1.00 0.83 C ATOM 749 OH TYR A 50 -9.647 12.946 5.123 1.00 1.03 O ATOM 0 H TYR A 50 -6.404 16.730 9.862 1.00 0.29 H new ATOM 0 HA TYR A 50 -5.858 18.687 7.661 1.00 0.33 H new ATOM 0 HB2 TYR A 50 -5.064 16.766 6.555 1.00 0.39 H new ATOM 0 HB3 TYR A 50 -5.189 15.927 8.088 1.00 0.39 H new ATOM 0 HD1 TYR A 50 -7.812 15.196 8.600 1.00 0.58 H new ATOM 0 HD2 TYR A 50 -6.058 15.680 4.754 1.00 0.74 H new ATOM 0 HE1 TYR A 50 -9.483 13.671 7.651 1.00 0.75 H new ATOM 0 HE2 TYR A 50 -7.729 14.157 3.799 1.00 0.86 H new ATOM 0 HH TYR A 50 -9.487 12.852 4.161 1.00 1.03 H new ATOM 759 N ASP A 51 -7.859 18.428 6.327 1.00 0.35 N ATOM 760 CA ASP A 51 -9.118 18.780 5.612 1.00 0.39 C ATOM 761 C ASP A 51 -9.266 17.866 4.402 1.00 0.41 C ATOM 762 O ASP A 51 -8.299 17.546 3.737 1.00 0.51 O ATOM 763 CB ASP A 51 -9.018 20.240 5.177 1.00 0.38 C ATOM 764 CG ASP A 51 -10.216 20.598 4.292 1.00 0.45 C ATOM 765 OD1 ASP A 51 -11.305 20.695 4.833 1.00 0.59 O ATOM 766 OD2 ASP A 51 -9.965 20.744 3.110 1.00 0.45 O ATOM 0 H ASP A 51 -7.033 18.509 5.734 1.00 0.35 H new ATOM 0 HA ASP A 51 -9.989 18.651 6.254 1.00 0.39 H new ATOM 0 HB2 ASP A 51 -8.993 20.889 6.052 1.00 0.38 H new ATOM 0 HB3 ASP A 51 -8.089 20.404 4.632 1.00 0.38 H new ATOM 829 N THR A 56 -6.445 19.562 1.710 1.00 0.30 N ATOM 830 CA THR A 56 -5.422 20.443 2.363 1.00 0.32 C ATOM 831 C THR A 56 -5.238 19.957 3.802 1.00 0.27 C ATOM 832 O THR A 56 -5.961 19.102 4.271 1.00 0.31 O ATOM 833 CB THR A 56 -5.958 21.893 2.307 1.00 0.34 C ATOM 834 OG1 THR A 56 -5.940 22.248 0.932 1.00 0.42 O ATOM 835 CG2 THR A 56 -5.059 22.945 2.971 1.00 0.42 C ATOM 0 HA THR A 56 -4.454 20.409 1.863 1.00 0.32 H new ATOM 0 HB THR A 56 -6.922 21.895 2.816 1.00 0.34 H new ATOM 0 HG1 THR A 56 -6.287 21.504 0.397 1.00 0.42 H new ATOM 0 HG21 THR A 56 -5.521 23.928 2.879 1.00 0.42 H new ATOM 0 HG22 THR A 56 -4.931 22.701 4.026 1.00 0.42 H new ATOM 0 HG23 THR A 56 -4.086 22.954 2.480 1.00 0.42 H new ATOM 843 N PHE A 57 -4.259 20.519 4.458 1.00 0.28 N ATOM 844 CA PHE A 57 -3.964 20.148 5.873 1.00 0.26 C ATOM 845 C PHE A 57 -3.951 21.496 6.616 1.00 0.23 C ATOM 846 O PHE A 57 -3.711 22.516 6.002 1.00 0.27 O ATOM 847 CB PHE A 57 -2.620 19.426 5.842 1.00 0.30 C ATOM 848 CG PHE A 57 -2.541 18.259 6.839 1.00 0.31 C ATOM 849 CD1 PHE A 57 -2.747 18.441 8.184 1.00 0.35 C ATOM 850 CD2 PHE A 57 -2.258 16.983 6.372 1.00 0.35 C ATOM 851 CE1 PHE A 57 -2.678 17.378 9.061 1.00 0.41 C ATOM 852 CE2 PHE A 57 -2.188 15.917 7.244 1.00 0.39 C ATOM 853 CZ PHE A 57 -2.401 16.116 8.591 1.00 0.39 C ATOM 0 H PHE A 57 -3.641 21.231 4.067 1.00 0.28 H new ATOM 0 HA PHE A 57 -4.670 19.483 6.369 1.00 0.26 H new ATOM 0 HB2 PHE A 57 -2.440 19.049 4.835 1.00 0.30 H new ATOM 0 HB3 PHE A 57 -1.826 20.139 6.062 1.00 0.30 H new ATOM 0 HD1 PHE A 57 -2.966 19.429 8.561 1.00 0.35 H new ATOM 0 HD2 PHE A 57 -2.091 16.824 5.317 1.00 0.35 H new ATOM 0 HE1 PHE A 57 -2.842 17.537 10.117 1.00 0.41 H new ATOM 0 HE2 PHE A 57 -1.967 14.928 6.872 1.00 0.39 H new ATOM 0 HZ PHE A 57 -2.350 15.282 9.276 1.00 0.39 H new ATOM 863 N THR A 58 -4.201 21.518 7.897 1.00 0.19 N ATOM 864 CA THR A 58 -4.198 22.828 8.631 1.00 0.19 C ATOM 865 C THR A 58 -3.606 22.746 10.032 1.00 0.19 C ATOM 866 O THR A 58 -3.769 21.770 10.735 1.00 0.30 O ATOM 867 CB THR A 58 -5.598 23.377 8.861 1.00 0.24 C ATOM 868 OG1 THR A 58 -6.451 22.926 7.817 1.00 0.56 O ATOM 869 CG2 THR A 58 -5.642 24.909 8.718 1.00 0.57 C ATOM 0 H THR A 58 -4.406 20.698 8.467 1.00 0.19 H new ATOM 0 HA THR A 58 -3.599 23.462 7.978 1.00 0.19 H new ATOM 0 HB THR A 58 -5.895 23.054 9.859 1.00 0.24 H new ATOM 0 HG1 THR A 58 -7.356 23.275 7.960 1.00 0.56 H new ATOM 0 HG21 THR A 58 -6.659 25.261 8.890 1.00 0.57 H new ATOM 0 HG22 THR A 58 -4.973 25.362 9.449 1.00 0.57 H new ATOM 0 HG23 THR A 58 -5.325 25.190 7.714 1.00 0.57 H new ATOM 877 N VAL A 59 -2.946 23.814 10.364 1.00 0.23 N ATOM 878 CA VAL A 59 -2.293 23.974 11.685 1.00 0.24 C ATOM 879 C VAL A 59 -2.597 25.397 12.164 1.00 0.24 C ATOM 880 O VAL A 59 -1.877 26.359 11.972 1.00 0.30 O ATOM 881 CB VAL A 59 -0.836 23.680 11.447 1.00 0.27 C ATOM 882 CG1 VAL A 59 -0.280 24.524 10.370 1.00 0.32 C ATOM 883 CG2 VAL A 59 0.008 23.764 12.728 1.00 0.32 C ATOM 0 H VAL A 59 -2.829 24.616 9.745 1.00 0.23 H new ATOM 0 HA VAL A 59 -2.644 23.306 12.471 1.00 0.24 H new ATOM 0 HB VAL A 59 -0.783 22.643 11.115 1.00 0.27 H new ATOM 0 HG11 VAL A 59 0.773 24.284 10.227 1.00 0.32 H new ATOM 0 HG12 VAL A 59 -0.824 24.338 9.444 1.00 0.32 H new ATOM 0 HG13 VAL A 59 -0.379 25.575 10.643 1.00 0.32 H new ATOM 0 HG21 VAL A 59 1.049 23.542 12.493 1.00 0.32 H new ATOM 0 HG22 VAL A 59 -0.064 24.768 13.146 1.00 0.32 H new ATOM 0 HG23 VAL A 59 -0.362 23.041 13.455 1.00 0.32 H new ATOM 893 N THR A 60 -3.724 25.460 12.800 1.00 0.25 N ATOM 894 CA THR A 60 -4.213 26.765 13.347 1.00 0.27 C ATOM 895 C THR A 60 -3.856 26.824 14.831 1.00 0.29 C ATOM 896 O THR A 60 -3.639 25.802 15.448 1.00 0.36 O ATOM 897 CB THR A 60 -5.742 26.847 13.160 1.00 0.29 C ATOM 898 OG1 THR A 60 -5.963 26.657 11.769 1.00 0.37 O ATOM 899 CG2 THR A 60 -6.275 28.257 13.470 1.00 0.42 C ATOM 0 H THR A 60 -4.338 24.664 12.970 1.00 0.25 H new ATOM 0 HA THR A 60 -3.750 27.603 12.826 1.00 0.27 H new ATOM 0 HB THR A 60 -6.229 26.122 13.812 1.00 0.29 H new ATOM 0 HG1 THR A 60 -6.924 26.697 11.582 1.00 0.37 H new ATOM 0 HG21 THR A 60 -7.355 28.277 13.328 1.00 0.42 H new ATOM 0 HG22 THR A 60 -6.040 28.516 14.502 1.00 0.42 H new ATOM 0 HG23 THR A 60 -5.807 28.978 12.800 1.00 0.42 H new