USER MOD reduce.3.24.130724 H: found=0, std=0, add=430, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 430 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 35 HIS : no HE2:sc= -3.07 K(o=-7.9,f=-12!) USER MOD Set 1.2: A 38 THR OG1 : rot 149:sc= -0.0157 USER MOD Set 1.3: A 42 GLN : amide:sc= -4.86! C(o=-7.9!,f=-8.6!) USER MOD Set 2.1: A 2 SER OG : rot 180:sc= -0.0505 USER MOD Set 2.2: A 22 LYS NZ :NH3+ 172:sc= 1.01 (180deg=0.687) USER MOD Single : A 1 GLY N :NH3+ 148:sc= -0.504! (180deg=-1.07!) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 138:sc= -1.39 (180deg=-4.08!) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= -12.6! C(o=-13!,f=-9.1!) USER MOD Single : A 23 THR OG1 : rot 45:sc= 0.876 USER MOD Single : A 30 LYS NZ :NH3+ -160:sc= -0.11 (180deg=-0.597) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 TYR OH : rot 30:sc= 0 USER MOD Single : A 40 GLN : amide:sc= -3.97! K(o=-4!,f=-1.7) USER MOD Single : A 41 THR OG1 : rot 104:sc= 1.89 USER MOD Single : A 47 THR OG1 : rot -109:sc= 1.05 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 56 SER OG : rot 46:sc= 0.31 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.259 -3.044 6.493 1.00 1.35 N ATOM 2 CA GLY A 1 7.982 -2.670 7.729 1.00 1.11 C ATOM 3 C GLY A 1 7.551 -3.496 8.923 1.00 1.16 C ATOM 4 O GLY A 1 8.388 -4.071 9.612 1.00 1.23 O ATOM 0 H1 GLY A 1 7.145 -2.204 5.890 1.00 1.35 H new ATOM 0 H2 GLY A 1 7.801 -3.768 5.980 1.00 1.35 H new ATOM 0 H3 GLY A 1 6.322 -3.423 6.740 1.00 1.35 H new ATOM 0 HA2 GLY A 1 9.053 -2.795 7.572 1.00 1.11 H new ATOM 0 HA3 GLY A 1 7.812 -1.614 7.941 1.00 1.11 H new ATOM 10 N SER A 2 6.244 -3.571 9.159 1.00 1.21 N ATOM 11 CA SER A 2 5.733 -4.216 10.362 1.00 1.36 C ATOM 12 C SER A 2 5.942 -5.727 10.347 1.00 1.27 C ATOM 13 O SER A 2 6.553 -6.288 11.254 1.00 1.44 O ATOM 14 CB SER A 2 4.231 -3.918 10.479 1.00 1.48 C ATOM 15 OG SER A 2 3.648 -4.651 11.546 1.00 2.10 O ATOM 0 H SER A 2 5.526 -3.196 8.539 1.00 1.21 H new ATOM 0 HA SER A 2 6.284 -3.818 11.214 1.00 1.36 H new ATOM 0 HB2 SER A 2 4.080 -2.851 10.641 1.00 1.48 H new ATOM 0 HB3 SER A 2 3.732 -4.172 9.544 1.00 1.48 H new ATOM 0 HG SER A 2 2.692 -4.443 11.601 1.00 2.10 H new ATOM 21 N ASP A 3 5.465 -6.370 9.300 1.00 1.09 N ATOM 22 CA ASP A 3 5.555 -7.817 9.186 1.00 1.12 C ATOM 23 C ASP A 3 6.822 -8.214 8.453 1.00 1.05 C ATOM 24 O ASP A 3 7.523 -9.158 8.818 1.00 1.19 O ATOM 25 CB ASP A 3 4.320 -8.351 8.452 1.00 1.13 C ATOM 26 CG ASP A 3 3.028 -7.811 9.041 1.00 1.47 C ATOM 27 OD1 ASP A 3 2.699 -6.631 8.779 1.00 2.15 O ATOM 28 OD2 ASP A 3 2.346 -8.555 9.774 1.00 1.87 O ATOM 0 H ASP A 3 5.008 -5.913 8.511 1.00 1.09 H new ATOM 0 HA ASP A 3 5.591 -8.252 10.185 1.00 1.12 H new ATOM 0 HB2 ASP A 3 4.379 -8.079 7.398 1.00 1.13 H new ATOM 0 HB3 ASP A 3 4.313 -9.440 8.500 1.00 1.13 H new ATOM 33 N LEU A 4 7.091 -7.450 7.420 1.00 0.91 N ATOM 34 CA LEU A 4 8.140 -7.735 6.461 1.00 0.92 C ATOM 35 C LEU A 4 8.942 -6.475 6.166 1.00 0.79 C ATOM 36 O LEU A 4 8.422 -5.369 6.317 1.00 0.75 O ATOM 37 CB LEU A 4 7.524 -8.311 5.186 1.00 1.08 C ATOM 38 CG LEU A 4 7.043 -9.759 5.317 1.00 1.85 C ATOM 39 CD1 LEU A 4 6.476 -10.269 4.006 1.00 2.13 C ATOM 40 CD2 LEU A 4 8.179 -10.659 5.783 1.00 2.37 C ATOM 0 H LEU A 4 6.577 -6.593 7.216 1.00 0.91 H new ATOM 0 HA LEU A 4 8.824 -8.474 6.879 1.00 0.92 H new ATOM 0 HB2 LEU A 4 6.682 -7.686 4.889 1.00 1.08 H new ATOM 0 HB3 LEU A 4 8.260 -8.256 4.384 1.00 1.08 H new ATOM 0 HG LEU A 4 6.248 -9.780 6.063 1.00 1.85 H new ATOM 0 HD11 LEU A 4 6.143 -11.299 4.130 1.00 2.13 H new ATOM 0 HD12 LEU A 4 5.631 -9.648 3.709 1.00 2.13 H new ATOM 0 HD13 LEU A 4 7.246 -10.227 3.236 1.00 2.13 H new ATOM 0 HD21 LEU A 4 7.819 -11.684 5.870 1.00 2.37 H new ATOM 0 HD22 LEU A 4 8.993 -10.621 5.060 1.00 2.37 H new ATOM 0 HD23 LEU A 4 8.539 -10.317 6.753 1.00 2.37 H new ATOM 52 N PRO A 5 10.205 -6.630 5.742 1.00 0.82 N ATOM 53 CA PRO A 5 11.145 -5.512 5.537 1.00 0.78 C ATOM 54 C PRO A 5 10.623 -4.456 4.550 1.00 0.73 C ATOM 55 O PRO A 5 9.690 -4.710 3.783 1.00 0.75 O ATOM 56 CB PRO A 5 12.405 -6.194 4.976 1.00 0.88 C ATOM 57 CG PRO A 5 11.965 -7.547 4.536 1.00 1.06 C ATOM 58 CD PRO A 5 10.838 -7.925 5.447 1.00 0.96 C ATOM 0 HA PRO A 5 11.314 -4.963 6.464 1.00 0.78 H new ATOM 0 HB2 PRO A 5 12.820 -5.627 4.143 1.00 0.88 H new ATOM 0 HB3 PRO A 5 13.185 -6.263 5.735 1.00 0.88 H new ATOM 0 HG2 PRO A 5 11.639 -7.533 3.496 1.00 1.06 H new ATOM 0 HG3 PRO A 5 12.782 -8.266 4.605 1.00 1.06 H new ATOM 0 HD2 PRO A 5 10.144 -8.614 4.966 1.00 0.96 H new ATOM 0 HD3 PRO A 5 11.197 -8.415 6.352 1.00 0.96 H new ATOM 66 N PRO A 6 11.209 -3.238 4.587 1.00 0.72 N ATOM 67 CA PRO A 6 10.666 -2.052 3.898 1.00 0.70 C ATOM 68 C PRO A 6 10.512 -2.234 2.385 1.00 0.65 C ATOM 69 O PRO A 6 11.196 -3.045 1.760 1.00 0.66 O ATOM 70 CB PRO A 6 11.713 -0.968 4.190 1.00 0.76 C ATOM 71 CG PRO A 6 12.393 -1.425 5.428 1.00 0.95 C ATOM 72 CD PRO A 6 12.444 -2.920 5.325 1.00 0.79 C ATOM 0 HA PRO A 6 9.660 -1.822 4.248 1.00 0.70 H new ATOM 0 HB2 PRO A 6 12.418 -0.866 3.365 1.00 0.76 H new ATOM 0 HB3 PRO A 6 11.245 0.006 4.332 1.00 0.76 H new ATOM 0 HG2 PRO A 6 13.395 -1.002 5.505 1.00 0.95 H new ATOM 0 HG3 PRO A 6 11.845 -1.111 6.316 1.00 0.95 H new ATOM 0 HD2 PRO A 6 13.332 -3.259 4.792 1.00 0.79 H new ATOM 0 HD3 PRO A 6 12.462 -3.393 6.307 1.00 0.79 H new ATOM 80 N PRO A 7 9.589 -1.456 1.793 1.00 0.67 N ATOM 81 CA PRO A 7 9.103 -1.662 0.422 1.00 0.63 C ATOM 82 C PRO A 7 10.094 -1.252 -0.660 1.00 0.58 C ATOM 83 O PRO A 7 10.988 -0.433 -0.444 1.00 0.67 O ATOM 84 CB PRO A 7 7.868 -0.759 0.357 1.00 0.80 C ATOM 85 CG PRO A 7 8.164 0.344 1.307 1.00 1.08 C ATOM 86 CD PRO A 7 8.956 -0.279 2.422 1.00 0.82 C ATOM 0 HA PRO A 7 8.918 -2.719 0.231 1.00 0.63 H new ATOM 0 HB2 PRO A 7 7.705 -0.381 -0.652 1.00 0.80 H new ATOM 0 HB3 PRO A 7 6.966 -1.299 0.644 1.00 0.80 H new ATOM 0 HG2 PRO A 7 8.731 1.138 0.821 1.00 1.08 H new ATOM 0 HG3 PRO A 7 7.245 0.793 1.683 1.00 1.08 H new ATOM 0 HD2 PRO A 7 9.701 0.412 2.817 1.00 0.82 H new ATOM 0 HD3 PRO A 7 8.315 -0.567 3.255 1.00 0.82 H new ATOM 94 N SER A 8 9.918 -1.858 -1.818 1.00 0.57 N ATOM 95 CA SER A 8 10.605 -1.504 -3.019 1.00 0.63 C ATOM 96 C SER A 8 9.798 -0.426 -3.741 1.00 0.61 C ATOM 97 O SER A 8 8.608 -0.261 -3.456 1.00 0.62 O ATOM 98 CB SER A 8 10.720 -2.764 -3.856 1.00 0.76 C ATOM 99 OG SER A 8 11.426 -3.775 -3.150 1.00 1.44 O ATOM 0 H SER A 8 9.268 -2.635 -1.940 1.00 0.57 H new ATOM 0 HA SER A 8 11.601 -1.106 -2.823 1.00 0.63 H new ATOM 0 HB2 SER A 8 9.725 -3.124 -4.118 1.00 0.76 H new ATOM 0 HB3 SER A 8 11.234 -2.540 -4.791 1.00 0.76 H new ATOM 0 HG SER A 8 11.488 -4.580 -3.706 1.00 1.44 H new ATOM 105 N PRO A 9 10.413 0.337 -4.660 1.00 0.76 N ATOM 106 CA PRO A 9 9.746 1.479 -5.290 1.00 0.89 C ATOM 107 C PRO A 9 8.479 1.060 -6.032 1.00 0.82 C ATOM 108 O PRO A 9 8.425 -0.008 -6.650 1.00 0.78 O ATOM 109 CB PRO A 9 10.794 2.017 -6.274 1.00 1.10 C ATOM 110 CG PRO A 9 11.774 0.907 -6.450 1.00 1.39 C ATOM 111 CD PRO A 9 11.785 0.156 -5.153 1.00 0.98 C ATOM 0 HA PRO A 9 9.422 2.218 -4.558 1.00 0.89 H new ATOM 0 HB2 PRO A 9 10.337 2.292 -7.224 1.00 1.10 H new ATOM 0 HB3 PRO A 9 11.279 2.911 -5.883 1.00 1.10 H new ATOM 0 HG2 PRO A 9 11.483 0.257 -7.275 1.00 1.39 H new ATOM 0 HG3 PRO A 9 12.765 1.295 -6.685 1.00 1.39 H new ATOM 0 HD2 PRO A 9 12.027 -0.897 -5.297 1.00 0.98 H new ATOM 0 HD3 PRO A 9 12.521 0.560 -4.458 1.00 0.98 H new ATOM 119 N PRO A 10 7.448 1.920 -5.975 1.00 1.04 N ATOM 120 CA PRO A 10 6.092 1.583 -6.422 1.00 1.18 C ATOM 121 C PRO A 10 5.991 1.280 -7.909 1.00 1.05 C ATOM 122 O PRO A 10 6.663 1.898 -8.740 1.00 1.09 O ATOM 123 CB PRO A 10 5.275 2.836 -6.087 1.00 1.60 C ATOM 124 CG PRO A 10 6.094 3.579 -5.087 1.00 1.68 C ATOM 125 CD PRO A 10 7.519 3.292 -5.449 1.00 1.35 C ATOM 0 HA PRO A 10 5.743 0.673 -5.934 1.00 1.18 H new ATOM 0 HB2 PRO A 10 5.097 3.440 -6.977 1.00 1.60 H new ATOM 0 HB3 PRO A 10 4.299 2.573 -5.679 1.00 1.60 H new ATOM 0 HG2 PRO A 10 5.886 4.648 -5.126 1.00 1.68 H new ATOM 0 HG3 PRO A 10 5.872 3.248 -4.073 1.00 1.68 H new ATOM 0 HD2 PRO A 10 7.897 3.992 -6.194 1.00 1.35 H new ATOM 0 HD3 PRO A 10 8.178 3.361 -4.584 1.00 1.35 H new ATOM 133 N LYS A 11 5.120 0.337 -8.225 1.00 1.18 N ATOM 134 CA LYS A 11 4.902 -0.117 -9.583 1.00 1.22 C ATOM 135 C LYS A 11 3.402 -0.297 -9.813 1.00 1.34 C ATOM 136 O LYS A 11 2.647 -0.229 -8.843 1.00 1.77 O ATOM 137 CB LYS A 11 5.671 -1.425 -9.818 1.00 1.50 C ATOM 138 CG LYS A 11 5.477 -2.455 -8.719 1.00 2.33 C ATOM 139 CD LYS A 11 6.436 -3.624 -8.883 1.00 2.86 C ATOM 140 CE LYS A 11 6.473 -4.492 -7.636 1.00 3.58 C ATOM 141 NZ LYS A 11 7.482 -5.577 -7.738 1.00 4.32 N ATOM 0 H LYS A 11 4.538 -0.139 -7.535 1.00 1.18 H new ATOM 0 HA LYS A 11 5.273 0.620 -10.295 1.00 1.22 H new ATOM 0 HB2 LYS A 11 5.354 -1.856 -10.768 1.00 1.50 H new ATOM 0 HB3 LYS A 11 6.734 -1.200 -9.909 1.00 1.50 H new ATOM 0 HG2 LYS A 11 5.633 -1.987 -7.747 1.00 2.33 H new ATOM 0 HG3 LYS A 11 4.450 -2.819 -8.736 1.00 2.33 H new ATOM 0 HD2 LYS A 11 6.133 -4.227 -9.739 1.00 2.86 H new ATOM 0 HD3 LYS A 11 7.437 -3.248 -9.096 1.00 2.86 H new ATOM 0 HE2 LYS A 11 6.697 -3.870 -6.769 1.00 3.58 H new ATOM 0 HE3 LYS A 11 5.488 -4.928 -7.470 1.00 3.58 H new ATOM 0 HZ1 LYS A 11 7.472 -6.143 -6.866 1.00 4.32 H new ATOM 0 HZ2 LYS A 11 7.255 -6.187 -8.549 1.00 4.32 H new ATOM 0 HZ3 LYS A 11 8.426 -5.162 -7.870 1.00 4.32 H new ATOM 155 N PRO A 12 2.961 -0.501 -11.079 1.00 1.82 N ATOM 156 CA PRO A 12 1.553 -0.642 -11.466 1.00 2.11 C ATOM 157 C PRO A 12 0.618 -1.119 -10.350 1.00 1.96 C ATOM 158 O PRO A 12 0.563 -2.307 -10.018 1.00 2.59 O ATOM 159 CB PRO A 12 1.654 -1.684 -12.569 1.00 3.20 C ATOM 160 CG PRO A 12 2.948 -1.379 -13.259 1.00 3.65 C ATOM 161 CD PRO A 12 3.814 -0.619 -12.275 1.00 2.74 C ATOM 0 HA PRO A 12 1.112 0.314 -11.749 1.00 2.11 H new ATOM 0 HB2 PRO A 12 1.651 -2.695 -12.161 1.00 3.20 H new ATOM 0 HB3 PRO A 12 0.812 -1.616 -13.257 1.00 3.20 H new ATOM 0 HG2 PRO A 12 3.441 -2.298 -13.575 1.00 3.65 H new ATOM 0 HG3 PRO A 12 2.774 -0.786 -14.157 1.00 3.65 H new ATOM 0 HD2 PRO A 12 4.738 -1.155 -12.057 1.00 2.74 H new ATOM 0 HD3 PRO A 12 4.097 0.359 -12.663 1.00 2.74 H new ATOM 169 N LYS A 13 -0.139 -0.176 -9.795 1.00 1.88 N ATOM 170 CA LYS A 13 -1.014 -0.451 -8.665 1.00 2.34 C ATOM 171 C LYS A 13 -2.389 -0.940 -9.102 1.00 2.20 C ATOM 172 O LYS A 13 -3.349 -0.871 -8.338 1.00 2.35 O ATOM 173 CB LYS A 13 -1.166 0.788 -7.782 1.00 3.20 C ATOM 174 CG LYS A 13 -0.317 0.736 -6.522 1.00 4.07 C ATOM 175 CD LYS A 13 -0.671 -0.468 -5.650 1.00 4.84 C ATOM 176 CE LYS A 13 -1.967 -0.272 -4.861 1.00 5.49 C ATOM 177 NZ LYS A 13 -3.187 -0.236 -5.716 1.00 5.93 N ATOM 0 H LYS A 13 -0.162 0.792 -10.115 1.00 1.88 H new ATOM 0 HA LYS A 13 -0.542 -1.250 -8.093 1.00 2.34 H new ATOM 0 HB2 LYS A 13 -0.894 1.672 -8.359 1.00 3.20 H new ATOM 0 HB3 LYS A 13 -2.213 0.900 -7.502 1.00 3.20 H new ATOM 0 HG2 LYS A 13 0.737 0.690 -6.795 1.00 4.07 H new ATOM 0 HG3 LYS A 13 -0.458 1.653 -5.950 1.00 4.07 H new ATOM 0 HD2 LYS A 13 -0.766 -1.352 -6.281 1.00 4.84 H new ATOM 0 HD3 LYS A 13 0.146 -0.659 -4.955 1.00 4.84 H new ATOM 0 HE2 LYS A 13 -2.066 -1.079 -4.135 1.00 5.49 H new ATOM 0 HE3 LYS A 13 -1.902 0.658 -4.297 1.00 5.49 H new ATOM 0 HZ1 LYS A 13 -3.946 -0.784 -5.262 1.00 5.93 H new ATOM 0 HZ2 LYS A 13 -3.497 0.749 -5.838 1.00 5.93 H new ATOM 0 HZ3 LYS A 13 -2.971 -0.648 -6.646 1.00 5.93 H new ATOM 191 N THR A 14 -2.480 -1.439 -10.317 1.00 2.31 N ATOM 192 CA THR A 14 -3.706 -2.055 -10.787 1.00 2.55 C ATOM 193 C THR A 14 -3.845 -3.433 -10.149 1.00 2.33 C ATOM 194 O THR A 14 -4.946 -3.971 -10.021 1.00 2.61 O ATOM 195 CB THR A 14 -3.755 -2.157 -12.330 1.00 3.12 C ATOM 196 OG1 THR A 14 -5.068 -2.546 -12.755 1.00 3.54 O ATOM 197 CG2 THR A 14 -2.734 -3.157 -12.857 1.00 3.24 C ATOM 0 H THR A 14 -1.721 -1.431 -10.998 1.00 2.31 H new ATOM 0 HA THR A 14 -4.544 -1.423 -10.492 1.00 2.55 H new ATOM 0 HB THR A 14 -3.511 -1.175 -12.735 1.00 3.12 H new ATOM 0 HG1 THR A 14 -5.091 -2.607 -13.733 1.00 3.54 H new ATOM 0 HG21 THR A 14 -2.797 -3.202 -13.944 1.00 3.24 H new ATOM 0 HG22 THR A 14 -1.732 -2.843 -12.564 1.00 3.24 H new ATOM 0 HG23 THR A 14 -2.941 -4.143 -12.440 1.00 3.24 H new ATOM 205 N ILE A 15 -2.695 -3.994 -9.773 1.00 2.08 N ATOM 206 CA ILE A 15 -2.582 -5.277 -9.146 1.00 2.04 C ATOM 207 C ILE A 15 -3.526 -5.460 -7.950 1.00 1.97 C ATOM 208 O ILE A 15 -4.103 -4.502 -7.419 1.00 2.00 O ATOM 209 CB ILE A 15 -1.123 -5.445 -8.719 1.00 2.04 C ATOM 210 CG1 ILE A 15 -0.692 -6.890 -8.778 1.00 2.32 C ATOM 211 CG2 ILE A 15 -0.877 -4.882 -7.337 1.00 1.92 C ATOM 212 CD1 ILE A 15 -1.104 -7.593 -10.049 1.00 2.83 C ATOM 0 H ILE A 15 -1.794 -3.537 -9.909 1.00 2.08 H new ATOM 0 HA ILE A 15 -2.881 -6.044 -9.860 1.00 2.04 H new ATOM 0 HB ILE A 15 -0.520 -4.878 -9.429 1.00 2.04 H new ATOM 0 HG12 ILE A 15 0.392 -6.941 -8.680 1.00 2.32 H new ATOM 0 HG13 ILE A 15 -1.115 -7.422 -7.925 1.00 2.32 H new ATOM 0 HG21 ILE A 15 0.170 -5.020 -7.069 1.00 1.92 H new ATOM 0 HG22 ILE A 15 -1.116 -3.819 -7.329 1.00 1.92 H new ATOM 0 HG23 ILE A 15 -1.508 -5.401 -6.615 1.00 1.92 H new ATOM 0 HD11 ILE A 15 -0.760 -8.627 -10.021 1.00 2.83 H new ATOM 0 HD12 ILE A 15 -2.190 -7.574 -10.140 1.00 2.83 H new ATOM 0 HD13 ILE A 15 -0.660 -7.086 -10.906 1.00 2.83 H new ATOM 224 N VAL A 16 -3.659 -6.712 -7.553 1.00 2.10 N ATOM 225 CA VAL A 16 -4.521 -7.131 -6.452 1.00 2.22 C ATOM 226 C VAL A 16 -4.047 -6.552 -5.112 1.00 2.05 C ATOM 227 O VAL A 16 -3.098 -5.765 -5.055 1.00 2.24 O ATOM 228 CB VAL A 16 -4.549 -8.683 -6.409 1.00 2.63 C ATOM 229 CG1 VAL A 16 -3.277 -9.247 -5.787 1.00 2.96 C ATOM 230 CG2 VAL A 16 -5.791 -9.208 -5.704 1.00 2.89 C ATOM 0 H VAL A 16 -3.162 -7.486 -7.993 1.00 2.10 H new ATOM 0 HA VAL A 16 -5.528 -6.748 -6.619 1.00 2.22 H new ATOM 0 HB VAL A 16 -4.593 -9.031 -7.441 1.00 2.63 H new ATOM 0 HG11 VAL A 16 -3.331 -10.336 -5.773 1.00 2.96 H new ATOM 0 HG12 VAL A 16 -2.414 -8.934 -6.375 1.00 2.96 H new ATOM 0 HG13 VAL A 16 -3.175 -8.876 -4.767 1.00 2.96 H new ATOM 0 HG21 VAL A 16 -5.771 -10.298 -5.696 1.00 2.89 H new ATOM 0 HG22 VAL A 16 -5.811 -8.838 -4.679 1.00 2.89 H new ATOM 0 HG23 VAL A 16 -6.681 -8.865 -6.231 1.00 2.89 H new ATOM 240 N LEU A 17 -4.694 -6.955 -4.027 1.00 1.89 N ATOM 241 CA LEU A 17 -4.435 -6.373 -2.742 1.00 1.79 C ATOM 242 C LEU A 17 -3.917 -7.394 -1.744 1.00 1.59 C ATOM 243 O LEU A 17 -4.448 -8.494 -1.605 1.00 1.67 O ATOM 244 CB LEU A 17 -5.701 -5.658 -2.211 1.00 2.01 C ATOM 245 CG LEU A 17 -7.038 -6.440 -2.035 1.00 3.10 C ATOM 246 CD1 LEU A 17 -7.436 -7.209 -3.281 1.00 3.77 C ATOM 247 CD2 LEU A 17 -7.022 -7.356 -0.828 1.00 3.77 C ATOM 0 H LEU A 17 -5.404 -7.688 -4.024 1.00 1.89 H new ATOM 0 HA LEU A 17 -3.645 -5.633 -2.867 1.00 1.79 H new ATOM 0 HB2 LEU A 17 -5.447 -5.233 -1.240 1.00 2.01 H new ATOM 0 HB3 LEU A 17 -5.903 -4.822 -2.881 1.00 2.01 H new ATOM 0 HG LEU A 17 -7.797 -5.677 -1.863 1.00 3.10 H new ATOM 0 HD11 LEU A 17 -8.374 -7.734 -3.100 1.00 3.77 H new ATOM 0 HD12 LEU A 17 -7.563 -6.515 -4.112 1.00 3.77 H new ATOM 0 HD13 LEU A 17 -6.658 -7.931 -3.527 1.00 3.77 H new ATOM 0 HD21 LEU A 17 -7.977 -7.876 -0.753 1.00 3.77 H new ATOM 0 HD22 LEU A 17 -6.219 -8.086 -0.936 1.00 3.77 H new ATOM 0 HD23 LEU A 17 -6.858 -6.766 0.074 1.00 3.77 H new ATOM 259 N PRO A 18 -2.797 -7.042 -1.101 1.00 1.70 N ATOM 260 CA PRO A 18 -2.227 -7.752 0.021 1.00 1.67 C ATOM 261 C PRO A 18 -2.383 -6.961 1.329 1.00 1.33 C ATOM 262 O PRO A 18 -1.435 -6.317 1.776 1.00 1.47 O ATOM 263 CB PRO A 18 -0.759 -7.803 -0.400 1.00 2.35 C ATOM 264 CG PRO A 18 -0.547 -6.564 -1.236 1.00 2.65 C ATOM 265 CD PRO A 18 -1.908 -5.957 -1.487 1.00 2.22 C ATOM 0 HA PRO A 18 -2.689 -8.719 0.221 1.00 1.67 H new ATOM 0 HB2 PRO A 18 -0.100 -7.810 0.468 1.00 2.35 H new ATOM 0 HB3 PRO A 18 -0.544 -8.706 -0.971 1.00 2.35 H new ATOM 0 HG2 PRO A 18 0.100 -5.856 -0.718 1.00 2.65 H new ATOM 0 HG3 PRO A 18 -0.057 -6.814 -2.177 1.00 2.65 H new ATOM 0 HD2 PRO A 18 -2.073 -5.062 -0.888 1.00 2.22 H new ATOM 0 HD3 PRO A 18 -2.042 -5.671 -2.530 1.00 2.22 H new ATOM 273 N PRO A 19 -3.578 -7.012 1.942 1.00 1.10 N ATOM 274 CA PRO A 19 -3.954 -6.256 3.163 1.00 1.08 C ATOM 275 C PRO A 19 -3.027 -6.458 4.382 1.00 0.86 C ATOM 276 O PRO A 19 -3.237 -5.837 5.421 1.00 0.98 O ATOM 277 CB PRO A 19 -5.361 -6.782 3.486 1.00 1.22 C ATOM 278 CG PRO A 19 -5.513 -8.023 2.688 1.00 1.22 C ATOM 279 CD PRO A 19 -4.723 -7.781 1.450 1.00 1.19 C ATOM 0 HA PRO A 19 -3.886 -5.185 2.970 1.00 1.08 H new ATOM 0 HB2 PRO A 19 -5.469 -6.985 4.551 1.00 1.22 H new ATOM 0 HB3 PRO A 19 -6.124 -6.050 3.222 1.00 1.22 H new ATOM 0 HG2 PRO A 19 -5.139 -8.891 3.232 1.00 1.22 H new ATOM 0 HG3 PRO A 19 -6.560 -8.218 2.457 1.00 1.22 H new ATOM 0 HD2 PRO A 19 -4.412 -8.714 0.980 1.00 1.19 H new ATOM 0 HD3 PRO A 19 -5.295 -7.225 0.707 1.00 1.19 H new ATOM 287 N ASN A 20 -2.035 -7.332 4.253 1.00 0.64 N ATOM 288 CA ASN A 20 -1.081 -7.631 5.326 1.00 0.48 C ATOM 289 C ASN A 20 -0.350 -6.383 5.802 1.00 0.49 C ATOM 290 O ASN A 20 0.219 -6.352 6.888 1.00 0.51 O ATOM 291 CB ASN A 20 -0.033 -8.603 4.792 1.00 0.54 C ATOM 292 CG ASN A 20 0.182 -8.450 3.299 1.00 1.14 C ATOM 293 OD1 ASN A 20 -0.444 -9.135 2.497 1.00 1.90 O ATOM 294 ND2 ASN A 20 1.060 -7.542 2.914 1.00 1.28 N ATOM 0 H ASN A 20 -1.865 -7.859 3.396 1.00 0.64 H new ATOM 0 HA ASN A 20 -1.642 -8.051 6.161 1.00 0.48 H new ATOM 0 HB2 ASN A 20 0.911 -8.439 5.312 1.00 0.54 H new ATOM 0 HB3 ASN A 20 -0.343 -9.625 5.010 1.00 0.54 H new ATOM 0 HD21 ASN A 20 1.236 -7.392 1.921 1.00 1.28 H new ATOM 0 HD22 ASN A 20 1.562 -6.991 3.610 1.00 1.28 H new ATOM 301 N TRP A 21 -0.368 -5.373 4.966 1.00 0.66 N ATOM 302 CA TRP A 21 0.462 -4.203 5.130 1.00 0.76 C ATOM 303 C TRP A 21 -0.003 -3.247 6.163 1.00 0.46 C ATOM 304 O TRP A 21 -1.127 -3.285 6.666 1.00 0.77 O ATOM 305 CB TRP A 21 0.511 -3.489 3.798 1.00 1.48 C ATOM 306 CG TRP A 21 -0.846 -3.033 3.305 1.00 2.85 C ATOM 307 CD1 TRP A 21 -1.610 -3.636 2.351 1.00 3.79 C ATOM 308 CD2 TRP A 21 -1.608 -1.891 3.746 1.00 3.73 C ATOM 309 NE1 TRP A 21 -2.784 -2.949 2.169 1.00 4.90 N ATOM 310 CE2 TRP A 21 -2.806 -1.879 3.014 1.00 4.85 C ATOM 311 CE3 TRP A 21 -1.394 -0.880 4.687 1.00 4.06 C ATOM 312 CZ2 TRP A 21 -3.783 -0.906 3.192 1.00 5.93 C ATOM 313 CZ3 TRP A 21 -2.366 0.083 4.866 1.00 5.25 C ATOM 314 CH2 TRP A 21 -3.547 0.065 4.120 1.00 6.04 C ATOM 0 H TRP A 21 -0.967 -5.340 4.141 1.00 0.66 H new ATOM 0 HA TRP A 21 1.437 -4.552 5.469 1.00 0.76 H new ATOM 0 HB2 TRP A 21 1.167 -2.623 3.883 1.00 1.48 H new ATOM 0 HB3 TRP A 21 0.954 -4.153 3.055 1.00 1.48 H new ATOM 0 HD1 TRP A 21 -1.330 -4.530 1.813 1.00 3.79 H new ATOM 0 HE1 TRP A 21 -3.521 -3.198 1.509 1.00 4.90 H new ATOM 0 HE3 TRP A 21 -0.482 -0.853 5.265 1.00 4.06 H new ATOM 0 HZ2 TRP A 21 -4.696 -0.919 2.616 1.00 5.93 H new ATOM 0 HZ3 TRP A 21 -2.211 0.864 5.595 1.00 5.25 H new ATOM 0 HH2 TRP A 21 -4.287 0.835 4.281 1.00 6.04 H new ATOM 325 N LYS A 22 0.932 -2.371 6.440 1.00 0.40 N ATOM 326 CA LYS A 22 0.778 -1.343 7.395 1.00 0.46 C ATOM 327 C LYS A 22 1.212 -0.025 6.791 1.00 0.43 C ATOM 328 O LYS A 22 1.859 0.006 5.743 1.00 0.40 O ATOM 329 CB LYS A 22 1.609 -1.691 8.610 1.00 0.79 C ATOM 330 CG LYS A 22 1.419 -3.142 9.015 1.00 0.81 C ATOM 331 CD LYS A 22 0.031 -3.385 9.571 1.00 0.90 C ATOM 332 CE LYS A 22 -0.291 -4.871 9.695 1.00 1.57 C ATOM 333 NZ LYS A 22 0.748 -5.630 10.447 1.00 2.18 N ATOM 0 H LYS A 22 1.844 -2.369 5.983 1.00 0.40 H new ATOM 0 HA LYS A 22 -0.265 -1.246 7.696 1.00 0.46 H new ATOM 0 HB2 LYS A 22 2.662 -1.506 8.397 1.00 0.79 H new ATOM 0 HB3 LYS A 22 1.332 -1.041 9.440 1.00 0.79 H new ATOM 0 HG2 LYS A 22 1.584 -3.787 8.152 1.00 0.81 H new ATOM 0 HG3 LYS A 22 2.164 -3.413 9.763 1.00 0.81 H new ATOM 0 HD2 LYS A 22 -0.053 -2.914 10.551 1.00 0.90 H new ATOM 0 HD3 LYS A 22 -0.706 -2.909 8.924 1.00 0.90 H new ATOM 0 HE2 LYS A 22 -1.252 -4.989 10.195 1.00 1.57 H new ATOM 0 HE3 LYS A 22 -0.396 -5.299 8.698 1.00 1.57 H new ATOM 0 HZ1 LYS A 22 0.414 -6.600 10.617 1.00 2.18 H new ATOM 0 HZ2 LYS A 22 1.627 -5.659 9.892 1.00 2.18 H new ATOM 0 HZ3 LYS A 22 0.929 -5.162 11.358 1.00 2.18 H new ATOM 347 N THR A 23 0.870 1.047 7.451 1.00 0.63 N ATOM 348 CA THR A 23 1.039 2.362 6.899 1.00 0.62 C ATOM 349 C THR A 23 1.842 3.255 7.810 1.00 0.81 C ATOM 350 O THR A 23 1.861 3.097 9.034 1.00 1.10 O ATOM 351 CB THR A 23 -0.336 2.977 6.604 1.00 0.87 C ATOM 352 OG1 THR A 23 -0.290 4.401 6.472 1.00 1.32 O ATOM 353 CG2 THR A 23 -1.277 2.603 7.694 1.00 1.16 C ATOM 0 H THR A 23 0.466 1.033 8.387 1.00 0.63 H new ATOM 0 HA THR A 23 1.600 2.272 5.969 1.00 0.62 H new ATOM 0 HB THR A 23 -0.676 2.582 5.646 1.00 0.87 H new ATOM 0 HG1 THR A 23 0.477 4.653 5.916 1.00 1.32 H new ATOM 0 HG21 THR A 23 -2.257 3.036 7.493 1.00 1.16 H new ATOM 0 HG22 THR A 23 -1.363 1.518 7.744 1.00 1.16 H new ATOM 0 HG23 THR A 23 -0.901 2.981 8.645 1.00 1.16 H new ATOM 361 N ALA A 24 2.487 4.182 7.163 1.00 0.74 N ATOM 362 CA ALA A 24 3.373 5.148 7.787 1.00 0.95 C ATOM 363 C ALA A 24 3.980 6.063 6.753 1.00 0.71 C ATOM 364 O ALA A 24 3.879 5.832 5.553 1.00 0.60 O ATOM 365 CB ALA A 24 4.478 4.476 8.569 1.00 1.25 C ATOM 0 H ALA A 24 2.415 4.298 6.152 1.00 0.74 H new ATOM 0 HA ALA A 24 2.767 5.731 8.480 1.00 0.95 H new ATOM 0 HB1 ALA A 24 5.118 5.235 9.020 1.00 1.25 H new ATOM 0 HB2 ALA A 24 4.044 3.855 9.353 1.00 1.25 H new ATOM 0 HB3 ALA A 24 5.070 3.853 7.899 1.00 1.25 H new ATOM 371 N ARG A 25 4.630 7.103 7.226 1.00 0.77 N ATOM 372 CA ARG A 25 5.082 8.141 6.345 1.00 0.68 C ATOM 373 C ARG A 25 6.561 8.045 6.038 1.00 0.69 C ATOM 374 O ARG A 25 7.336 7.440 6.781 1.00 0.82 O ATOM 375 CB ARG A 25 4.793 9.501 6.929 1.00 0.89 C ATOM 376 CG ARG A 25 3.547 9.580 7.770 1.00 1.59 C ATOM 377 CD ARG A 25 3.180 11.018 8.029 1.00 2.14 C ATOM 378 NE ARG A 25 4.297 11.777 8.598 1.00 2.77 N ATOM 379 CZ ARG A 25 4.158 12.707 9.542 1.00 3.53 C ATOM 380 NH1 ARG A 25 2.954 12.995 10.018 1.00 3.78 N ATOM 381 NH2 ARG A 25 5.228 13.353 9.998 1.00 4.35 N ATOM 0 H ARG A 25 4.853 7.247 8.211 1.00 0.77 H new ATOM 0 HA ARG A 25 4.533 8.007 5.413 1.00 0.68 H new ATOM 0 HB2 ARG A 25 5.644 9.807 7.537 1.00 0.89 H new ATOM 0 HB3 ARG A 25 4.709 10.220 6.114 1.00 0.89 H new ATOM 0 HG2 ARG A 25 2.725 9.074 7.263 1.00 1.59 H new ATOM 0 HG3 ARG A 25 3.705 9.062 8.716 1.00 1.59 H new ATOM 0 HD2 ARG A 25 2.863 11.485 7.096 1.00 2.14 H new ATOM 0 HD3 ARG A 25 2.330 11.058 8.711 1.00 2.14 H new ATOM 0 HE ARG A 25 5.236 11.582 8.251 1.00 2.77 H new ATOM 0 HH11 ARG A 25 2.134 12.504 9.661 1.00 3.78 H new ATOM 0 HH12 ARG A 25 2.848 13.707 10.741 1.00 3.78 H new ATOM 0 HH21 ARG A 25 6.152 13.136 9.625 1.00 4.35 H new ATOM 0 HH22 ARG A 25 5.124 14.065 10.721 1.00 4.35 H new ATOM 395 N ASP A 26 6.932 8.653 4.923 1.00 0.68 N ATOM 396 CA ASP A 26 8.300 8.709 4.481 1.00 0.81 C ATOM 397 C ASP A 26 8.963 9.995 4.990 1.00 0.79 C ATOM 398 O ASP A 26 8.329 10.763 5.723 1.00 0.72 O ATOM 399 CB ASP A 26 8.347 8.599 2.952 1.00 0.93 C ATOM 400 CG ASP A 26 7.712 9.773 2.249 1.00 0.92 C ATOM 401 OD1 ASP A 26 8.401 10.788 2.027 1.00 1.43 O ATOM 402 OD2 ASP A 26 6.511 9.687 1.937 1.00 0.84 O ATOM 0 H ASP A 26 6.278 9.124 4.298 1.00 0.68 H new ATOM 0 HA ASP A 26 8.862 7.871 4.893 1.00 0.81 H new ATOM 0 HB2 ASP A 26 9.386 8.512 2.633 1.00 0.93 H new ATOM 0 HB3 ASP A 26 7.841 7.684 2.645 1.00 0.93 H new ATOM 407 N PRO A 27 10.228 10.251 4.633 1.00 0.96 N ATOM 408 CA PRO A 27 10.985 11.394 5.126 1.00 1.02 C ATOM 409 C PRO A 27 10.343 12.748 4.880 1.00 1.00 C ATOM 410 O PRO A 27 10.444 13.636 5.731 1.00 1.10 O ATOM 411 CB PRO A 27 12.326 11.287 4.399 1.00 1.24 C ATOM 412 CG PRO A 27 12.436 9.854 4.051 1.00 1.27 C ATOM 413 CD PRO A 27 11.036 9.440 3.736 1.00 1.21 C ATOM 0 HA PRO A 27 11.058 11.353 6.213 1.00 1.02 H new ATOM 0 HB2 PRO A 27 12.348 11.916 3.509 1.00 1.24 H new ATOM 0 HB3 PRO A 27 13.151 11.607 5.036 1.00 1.24 H new ATOM 0 HG2 PRO A 27 13.097 9.702 3.198 1.00 1.27 H new ATOM 0 HG3 PRO A 27 12.845 9.274 4.878 1.00 1.27 H new ATOM 0 HD2 PRO A 27 10.788 9.629 2.692 1.00 1.21 H new ATOM 0 HD3 PRO A 27 10.884 8.375 3.912 1.00 1.21 H new ATOM 421 N GLU A 28 9.656 12.938 3.760 1.00 0.99 N ATOM 422 CA GLU A 28 9.047 14.227 3.528 1.00 1.11 C ATOM 423 C GLU A 28 7.677 14.288 4.133 1.00 1.05 C ATOM 424 O GLU A 28 6.746 14.877 3.579 1.00 1.18 O ATOM 425 CB GLU A 28 8.966 14.527 2.059 1.00 1.30 C ATOM 426 CG GLU A 28 8.251 13.498 1.205 1.00 1.64 C ATOM 427 CD GLU A 28 8.228 13.888 -0.257 1.00 1.94 C ATOM 428 OE1 GLU A 28 7.389 14.733 -0.640 1.00 2.61 O ATOM 429 OE2 GLU A 28 9.038 13.341 -1.041 1.00 2.29 O ATOM 0 H GLU A 28 9.514 12.242 3.028 1.00 0.99 H new ATOM 0 HA GLU A 28 9.676 14.978 4.005 1.00 1.11 H new ATOM 0 HB2 GLU A 28 8.464 15.486 1.932 1.00 1.30 H new ATOM 0 HB3 GLU A 28 9.980 14.645 1.677 1.00 1.30 H new ATOM 0 HG2 GLU A 28 8.743 12.532 1.314 1.00 1.64 H new ATOM 0 HG3 GLU A 28 7.229 13.377 1.564 1.00 1.64 H new ATOM 436 N GLY A 29 7.608 13.718 5.309 1.00 0.96 N ATOM 437 CA GLY A 29 6.414 13.768 6.134 1.00 1.04 C ATOM 438 C GLY A 29 5.146 13.280 5.441 1.00 0.95 C ATOM 439 O GLY A 29 4.065 13.354 6.021 1.00 1.07 O ATOM 0 H GLY A 29 8.380 13.201 5.729 1.00 0.96 H new ATOM 0 HA2 GLY A 29 6.579 13.166 7.027 1.00 1.04 H new ATOM 0 HA3 GLY A 29 6.260 14.795 6.466 1.00 1.04 H new ATOM 443 N LYS A 30 5.256 12.800 4.207 1.00 0.82 N ATOM 444 CA LYS A 30 4.094 12.238 3.534 1.00 0.76 C ATOM 445 C LYS A 30 3.755 10.872 4.114 1.00 0.61 C ATOM 446 O LYS A 30 4.608 10.001 4.187 1.00 0.69 O ATOM 447 CB LYS A 30 4.363 12.119 2.035 1.00 0.84 C ATOM 448 CG LYS A 30 4.650 13.452 1.370 1.00 1.40 C ATOM 449 CD LYS A 30 3.416 14.338 1.345 1.00 1.83 C ATOM 450 CE LYS A 30 2.366 13.800 0.386 1.00 2.51 C ATOM 451 NZ LYS A 30 2.900 13.674 -0.994 1.00 2.90 N ATOM 0 H LYS A 30 6.119 12.788 3.663 1.00 0.82 H new ATOM 0 HA LYS A 30 3.245 12.904 3.690 1.00 0.76 H new ATOM 0 HB2 LYS A 30 5.210 11.452 1.877 1.00 0.84 H new ATOM 0 HB3 LYS A 30 3.500 11.659 1.553 1.00 0.84 H new ATOM 0 HG2 LYS A 30 5.454 13.960 1.903 1.00 1.40 H new ATOM 0 HG3 LYS A 30 4.999 13.284 0.351 1.00 1.40 H new ATOM 0 HD2 LYS A 30 2.994 14.406 2.348 1.00 1.83 H new ATOM 0 HD3 LYS A 30 3.698 15.348 1.049 1.00 1.83 H new ATOM 0 HE2 LYS A 30 2.020 12.826 0.733 1.00 2.51 H new ATOM 0 HE3 LYS A 30 1.501 14.463 0.383 1.00 2.51 H new ATOM 0 HZ1 LYS A 30 2.110 13.638 -1.670 1.00 2.90 H new ATOM 0 HZ2 LYS A 30 3.503 14.494 -1.209 1.00 2.90 H new ATOM 0 HZ3 LYS A 30 3.461 12.802 -1.071 1.00 2.90 H new ATOM 465 N ILE A 31 2.479 10.671 4.415 1.00 0.56 N ATOM 466 CA ILE A 31 1.993 9.478 5.077 1.00 0.52 C ATOM 467 C ILE A 31 1.399 8.527 4.060 1.00 0.44 C ATOM 468 O ILE A 31 0.505 8.883 3.287 1.00 0.55 O ATOM 469 CB ILE A 31 0.919 9.866 6.127 1.00 0.75 C ATOM 470 CG1 ILE A 31 0.118 8.662 6.600 1.00 1.26 C ATOM 471 CG2 ILE A 31 -0.003 10.873 5.530 1.00 0.85 C ATOM 472 CD1 ILE A 31 0.970 7.535 7.068 1.00 1.43 C ATOM 0 H ILE A 31 1.745 11.346 4.201 1.00 0.56 H new ATOM 0 HA ILE A 31 2.825 8.983 5.579 1.00 0.52 H new ATOM 0 HB ILE A 31 1.432 10.280 6.995 1.00 0.75 H new ATOM 0 HG12 ILE A 31 -0.543 8.970 7.410 1.00 1.26 H new ATOM 0 HG13 ILE A 31 -0.517 8.314 5.785 1.00 1.26 H new ATOM 0 HG21 ILE A 31 -0.761 11.151 6.262 1.00 0.85 H new ATOM 0 HG22 ILE A 31 0.563 11.758 5.240 1.00 0.85 H new ATOM 0 HG23 ILE A 31 -0.486 10.447 4.651 1.00 0.85 H new ATOM 0 HD11 ILE A 31 0.336 6.709 7.391 1.00 1.43 H new ATOM 0 HD12 ILE A 31 1.612 7.202 6.253 1.00 1.43 H new ATOM 0 HD13 ILE A 31 1.586 7.867 7.903 1.00 1.43 H new ATOM 484 N TYR A 32 1.929 7.323 4.043 1.00 0.38 N ATOM 485 CA TYR A 32 1.444 6.330 3.087 1.00 0.39 C ATOM 486 C TYR A 32 1.288 4.936 3.685 1.00 0.38 C ATOM 487 O TYR A 32 1.659 4.686 4.808 1.00 0.40 O ATOM 488 CB TYR A 32 2.384 6.262 1.877 1.00 0.42 C ATOM 489 CG TYR A 32 3.771 5.760 2.213 1.00 0.41 C ATOM 490 CD1 TYR A 32 4.001 4.409 2.436 1.00 0.40 C ATOM 491 CD2 TYR A 32 4.842 6.632 2.324 1.00 0.51 C ATOM 492 CE1 TYR A 32 5.253 3.941 2.758 1.00 0.48 C ATOM 493 CE2 TYR A 32 6.104 6.170 2.644 1.00 0.61 C ATOM 494 CZ TYR A 32 6.304 4.823 2.864 1.00 0.59 C ATOM 495 OH TYR A 32 7.559 4.361 3.187 1.00 0.73 O ATOM 0 H TYR A 32 2.677 7.006 4.660 1.00 0.38 H new ATOM 0 HA TYR A 32 0.450 6.659 2.783 1.00 0.39 H new ATOM 0 HB2 TYR A 32 1.944 5.610 1.122 1.00 0.42 H new ATOM 0 HB3 TYR A 32 2.464 7.255 1.434 1.00 0.42 H new ATOM 0 HD1 TYR A 32 3.180 3.712 2.355 1.00 0.40 H new ATOM 0 HD2 TYR A 32 4.688 7.688 2.158 1.00 0.51 H new ATOM 0 HE1 TYR A 32 5.411 2.886 2.927 1.00 0.48 H new ATOM 0 HE2 TYR A 32 6.931 6.861 2.722 1.00 0.61 H new ATOM 0 HH TYR A 32 8.186 5.113 3.220 1.00 0.73 H new ATOM 505 N TYR A 33 0.797 4.017 2.866 1.00 0.42 N ATOM 506 CA TYR A 33 0.566 2.632 3.267 1.00 0.41 C ATOM 507 C TYR A 33 1.513 1.749 2.452 1.00 0.38 C ATOM 508 O TYR A 33 1.596 1.919 1.233 1.00 0.49 O ATOM 509 CB TYR A 33 -0.882 2.255 2.935 1.00 0.52 C ATOM 510 CG TYR A 33 -1.889 3.370 3.151 1.00 0.86 C ATOM 511 CD1 TYR A 33 -2.167 4.292 2.153 1.00 1.28 C ATOM 512 CD2 TYR A 33 -2.561 3.496 4.360 1.00 1.42 C ATOM 513 CE1 TYR A 33 -3.084 5.306 2.351 1.00 1.93 C ATOM 514 CE2 TYR A 33 -3.481 4.507 4.567 1.00 2.06 C ATOM 515 CZ TYR A 33 -3.731 5.419 3.532 1.00 2.25 C ATOM 516 OH TYR A 33 -4.655 6.416 3.750 1.00 2.98 O ATOM 0 H TYR A 33 0.545 4.211 1.897 1.00 0.42 H new ATOM 0 HA TYR A 33 0.741 2.501 4.335 1.00 0.41 H new ATOM 0 HB2 TYR A 33 -0.931 1.935 1.894 1.00 0.52 H new ATOM 0 HB3 TYR A 33 -1.170 1.399 3.545 1.00 0.52 H new ATOM 0 HD1 TYR A 33 -1.657 4.216 1.204 1.00 1.28 H new ATOM 0 HD2 TYR A 33 -2.361 2.791 5.153 1.00 1.42 H new ATOM 0 HE1 TYR A 33 -3.285 6.012 1.558 1.00 1.93 H new ATOM 0 HE2 TYR A 33 -3.999 4.593 5.511 1.00 2.06 H new ATOM 0 HH TYR A 33 -5.016 6.335 4.658 1.00 2.98 H new ATOM 526 N TYR A 34 2.236 0.826 3.070 1.00 0.34 N ATOM 527 CA TYR A 34 3.141 -0.010 2.289 1.00 0.35 C ATOM 528 C TYR A 34 2.996 -1.492 2.604 1.00 0.39 C ATOM 529 O TYR A 34 3.010 -1.906 3.763 1.00 0.49 O ATOM 530 CB TYR A 34 4.598 0.462 2.428 1.00 0.43 C ATOM 531 CG TYR A 34 5.126 0.549 3.847 1.00 0.65 C ATOM 532 CD1 TYR A 34 4.638 1.501 4.728 1.00 0.99 C ATOM 533 CD2 TYR A 34 6.091 -0.336 4.311 1.00 1.20 C ATOM 534 CE1 TYR A 34 5.092 1.566 6.028 1.00 1.28 C ATOM 535 CE2 TYR A 34 6.553 -0.274 5.608 1.00 1.55 C ATOM 536 CZ TYR A 34 6.139 0.738 6.427 1.00 1.45 C ATOM 537 OH TYR A 34 6.506 0.755 7.759 1.00 1.85 O ATOM 0 H TYR A 34 2.219 0.639 4.073 1.00 0.34 H new ATOM 0 HA TYR A 34 2.850 0.107 1.245 1.00 0.35 H new ATOM 0 HB2 TYR A 34 5.237 -0.217 1.863 1.00 0.43 H new ATOM 0 HB3 TYR A 34 4.689 1.445 1.965 1.00 0.43 H new ATOM 0 HD1 TYR A 34 3.890 2.203 4.391 1.00 0.99 H new ATOM 0 HD2 TYR A 34 6.487 -1.087 3.643 1.00 1.20 H new ATOM 0 HE1 TYR A 34 4.641 2.252 6.730 1.00 1.28 H new ATOM 0 HE2 TYR A 34 7.240 -1.022 5.975 1.00 1.55 H new ATOM 0 HH TYR A 34 5.724 0.965 8.311 1.00 1.85 H new ATOM 547 N HIS A 35 2.891 -2.289 1.534 1.00 0.44 N ATOM 548 CA HIS A 35 2.525 -3.683 1.648 1.00 0.48 C ATOM 549 C HIS A 35 3.737 -4.521 1.985 1.00 0.38 C ATOM 550 O HIS A 35 4.794 -4.375 1.379 1.00 0.40 O ATOM 551 CB HIS A 35 1.869 -4.217 0.372 1.00 0.60 C ATOM 552 CG HIS A 35 0.966 -3.257 -0.357 1.00 1.00 C ATOM 553 ND1 HIS A 35 0.805 -3.281 -1.729 1.00 1.87 N ATOM 554 CD2 HIS A 35 0.142 -2.279 0.093 1.00 1.48 C ATOM 555 CE1 HIS A 35 -0.074 -2.361 -2.085 1.00 2.11 C ATOM 556 NE2 HIS A 35 -0.491 -1.743 -1.000 1.00 1.80 N ATOM 0 H HIS A 35 3.058 -1.977 0.577 1.00 0.44 H new ATOM 0 HA HIS A 35 1.794 -3.754 2.453 1.00 0.48 H new ATOM 0 HB2 HIS A 35 2.656 -4.535 -0.312 1.00 0.60 H new ATOM 0 HB3 HIS A 35 1.291 -5.105 0.628 1.00 0.60 H new ATOM 0 HD1 HIS A 35 1.290 -3.911 -2.368 1.00 1.87 H new ATOM 0 HD2 HIS A 35 0.009 -1.978 1.121 1.00 1.48 H new ATOM 0 HE1 HIS A 35 -0.396 -2.152 -3.094 1.00 2.11 H new ATOM 565 N VAL A 36 3.563 -5.409 2.948 1.00 0.42 N ATOM 566 CA VAL A 36 4.676 -6.140 3.511 1.00 0.41 C ATOM 567 C VAL A 36 5.086 -7.362 2.686 1.00 0.37 C ATOM 568 O VAL A 36 6.274 -7.581 2.481 1.00 0.48 O ATOM 569 CB VAL A 36 4.350 -6.552 4.955 1.00 0.59 C ATOM 570 CG1 VAL A 36 4.728 -5.445 5.924 1.00 0.86 C ATOM 571 CG2 VAL A 36 2.885 -6.891 5.106 1.00 0.69 C ATOM 0 H VAL A 36 2.657 -5.639 3.355 1.00 0.42 H new ATOM 0 HA VAL A 36 5.533 -5.467 3.498 1.00 0.41 H new ATOM 0 HB VAL A 36 4.935 -7.442 5.187 1.00 0.59 H new ATOM 0 HG11 VAL A 36 4.490 -5.755 6.941 1.00 0.86 H new ATOM 0 HG12 VAL A 36 5.796 -5.243 5.847 1.00 0.86 H new ATOM 0 HG13 VAL A 36 4.169 -4.541 5.680 1.00 0.86 H new ATOM 0 HG21 VAL A 36 2.683 -7.179 6.138 1.00 0.69 H new ATOM 0 HG22 VAL A 36 2.282 -6.021 4.847 1.00 0.69 H new ATOM 0 HG23 VAL A 36 2.633 -7.718 4.442 1.00 0.69 H new ATOM 581 N ILE A 37 4.122 -8.125 2.179 1.00 0.38 N ATOM 582 CA ILE A 37 4.431 -9.278 1.332 1.00 0.46 C ATOM 583 C ILE A 37 5.000 -8.857 -0.009 1.00 0.48 C ATOM 584 O ILE A 37 6.109 -9.228 -0.388 1.00 0.57 O ATOM 585 CB ILE A 37 3.156 -10.092 1.065 1.00 0.61 C ATOM 586 CG1 ILE A 37 2.751 -10.915 2.269 1.00 0.82 C ATOM 587 CG2 ILE A 37 3.336 -11.018 -0.131 1.00 0.75 C ATOM 588 CD1 ILE A 37 2.797 -10.220 3.608 1.00 0.88 C ATOM 0 H ILE A 37 3.126 -7.969 2.337 1.00 0.38 H new ATOM 0 HA ILE A 37 5.172 -9.874 1.865 1.00 0.46 H new ATOM 0 HB ILE A 37 2.367 -9.371 0.852 1.00 0.61 H new ATOM 0 HG12 ILE A 37 1.736 -11.278 2.108 1.00 0.82 H new ATOM 0 HG13 ILE A 37 3.399 -11.790 2.317 1.00 0.82 H new ATOM 0 HG21 ILE A 37 2.418 -11.582 -0.296 1.00 0.75 H new ATOM 0 HG22 ILE A 37 3.564 -10.427 -1.018 1.00 0.75 H new ATOM 0 HG23 ILE A 37 4.156 -11.709 0.064 1.00 0.75 H new ATOM 0 HD11 ILE A 37 2.485 -10.914 4.389 1.00 0.88 H new ATOM 0 HD12 ILE A 37 3.814 -9.882 3.808 1.00 0.88 H new ATOM 0 HD13 ILE A 37 2.125 -9.362 3.596 1.00 0.88 H new ATOM 600 N THR A 38 4.213 -8.071 -0.710 1.00 0.48 N ATOM 601 CA THR A 38 4.556 -7.649 -2.065 1.00 0.58 C ATOM 602 C THR A 38 5.622 -6.559 -2.106 1.00 0.51 C ATOM 603 O THR A 38 6.220 -6.299 -3.148 1.00 0.63 O ATOM 604 CB THR A 38 3.313 -7.173 -2.823 1.00 0.68 C ATOM 605 OG1 THR A 38 2.419 -6.510 -1.918 1.00 0.62 O ATOM 606 CG2 THR A 38 2.604 -8.342 -3.491 1.00 0.89 C ATOM 0 H THR A 38 3.324 -7.705 -0.368 1.00 0.48 H new ATOM 0 HA THR A 38 4.972 -8.531 -2.552 1.00 0.58 H new ATOM 0 HB THR A 38 3.627 -6.476 -3.600 1.00 0.68 H new ATOM 0 HG1 THR A 38 1.930 -5.809 -2.397 1.00 0.62 H new ATOM 0 HG21 THR A 38 1.725 -7.978 -4.023 1.00 0.89 H new ATOM 0 HG22 THR A 38 3.281 -8.823 -4.196 1.00 0.89 H new ATOM 0 HG23 THR A 38 2.297 -9.063 -2.733 1.00 0.89 H new ATOM 614 N ARG A 39 5.809 -5.908 -0.967 1.00 0.38 N ATOM 615 CA ARG A 39 6.886 -4.938 -0.760 1.00 0.41 C ATOM 616 C ARG A 39 6.632 -3.670 -1.554 1.00 0.38 C ATOM 617 O ARG A 39 7.521 -3.158 -2.227 1.00 0.47 O ATOM 618 CB ARG A 39 8.250 -5.530 -1.137 1.00 0.62 C ATOM 619 CG ARG A 39 8.619 -6.752 -0.327 1.00 0.86 C ATOM 620 CD ARG A 39 9.128 -6.351 1.042 1.00 1.19 C ATOM 621 NE ARG A 39 10.404 -5.641 0.970 1.00 1.99 N ATOM 622 CZ ARG A 39 11.593 -6.232 1.045 1.00 2.81 C ATOM 623 NH1 ARG A 39 11.681 -7.553 1.132 1.00 3.11 N ATOM 624 NH2 ARG A 39 12.694 -5.494 1.010 1.00 3.63 N ATOM 0 H ARG A 39 5.213 -6.037 -0.149 1.00 0.38 H new ATOM 0 HA ARG A 39 6.902 -4.690 0.301 1.00 0.41 H new ATOM 0 HB2 ARG A 39 8.244 -5.793 -2.195 1.00 0.62 H new ATOM 0 HB3 ARG A 39 9.018 -4.768 -1.002 1.00 0.62 H new ATOM 0 HG2 ARG A 39 7.750 -7.401 -0.222 1.00 0.86 H new ATOM 0 HG3 ARG A 39 9.383 -7.325 -0.851 1.00 0.86 H new ATOM 0 HD2 ARG A 39 8.389 -5.717 1.532 1.00 1.19 H new ATOM 0 HD3 ARG A 39 9.244 -7.241 1.660 1.00 1.19 H new ATOM 0 HE ARG A 39 10.381 -4.628 0.855 1.00 1.99 H new ATOM 0 HH11 ARG A 39 10.834 -8.121 1.142 1.00 3.11 H new ATOM 0 HH12 ARG A 39 12.596 -8.001 1.189 1.00 3.11 H new ATOM 0 HH21 ARG A 39 12.626 -4.480 0.926 1.00 3.63 H new ATOM 0 HH22 ARG A 39 13.609 -5.941 1.067 1.00 3.63 H new ATOM 638 N GLN A 40 5.418 -3.151 -1.448 1.00 0.34 N ATOM 639 CA GLN A 40 5.015 -2.001 -2.227 1.00 0.39 C ATOM 640 C GLN A 40 4.666 -0.848 -1.306 1.00 0.43 C ATOM 641 O GLN A 40 4.456 -1.052 -0.126 1.00 0.57 O ATOM 642 CB GLN A 40 3.791 -2.363 -3.045 1.00 0.57 C ATOM 643 CG GLN A 40 3.939 -3.628 -3.845 1.00 0.65 C ATOM 644 CD GLN A 40 2.751 -3.886 -4.748 1.00 0.94 C ATOM 645 OE1 GLN A 40 2.026 -2.962 -5.115 1.00 1.63 O ATOM 646 NE2 GLN A 40 2.559 -5.133 -5.133 1.00 1.06 N ATOM 0 H GLN A 40 4.695 -3.513 -0.826 1.00 0.34 H new ATOM 0 HA GLN A 40 5.835 -1.706 -2.882 1.00 0.39 H new ATOM 0 HB2 GLN A 40 2.937 -2.467 -2.375 1.00 0.57 H new ATOM 0 HB3 GLN A 40 3.565 -1.541 -3.724 1.00 0.57 H new ATOM 0 HG2 GLN A 40 4.844 -3.568 -4.449 1.00 0.65 H new ATOM 0 HG3 GLN A 40 4.065 -4.471 -3.166 1.00 0.65 H new ATOM 0 HE21 GLN A 40 3.184 -5.870 -4.805 1.00 1.06 H new ATOM 0 HE22 GLN A 40 1.786 -5.360 -5.758 1.00 1.06 H new ATOM 655 N THR A 41 4.584 0.347 -1.853 1.00 0.43 N ATOM 656 CA THR A 41 4.186 1.522 -1.091 1.00 0.47 C ATOM 657 C THR A 41 3.307 2.431 -1.934 1.00 0.57 C ATOM 658 O THR A 41 3.592 2.677 -3.106 1.00 0.73 O ATOM 659 CB THR A 41 5.401 2.316 -0.559 1.00 0.58 C ATOM 660 OG1 THR A 41 5.063 3.694 -0.376 1.00 1.11 O ATOM 661 CG2 THR A 41 6.596 2.205 -1.491 1.00 0.96 C ATOM 0 H THR A 41 4.790 0.535 -2.834 1.00 0.43 H new ATOM 0 HA THR A 41 3.622 1.164 -0.230 1.00 0.47 H new ATOM 0 HB THR A 41 5.674 1.880 0.402 1.00 0.58 H new ATOM 0 HG1 THR A 41 4.942 3.877 0.579 1.00 1.11 H new ATOM 0 HG21 THR A 41 7.430 2.776 -1.083 1.00 0.96 H new ATOM 0 HG22 THR A 41 6.886 1.159 -1.588 1.00 0.96 H new ATOM 0 HG23 THR A 41 6.331 2.600 -2.472 1.00 0.96 H new ATOM 669 N GLN A 42 2.217 2.901 -1.343 1.00 0.52 N ATOM 670 CA GLN A 42 1.271 3.741 -2.055 1.00 0.63 C ATOM 671 C GLN A 42 0.569 4.706 -1.105 1.00 0.63 C ATOM 672 O GLN A 42 0.047 4.302 -0.068 1.00 0.64 O ATOM 673 CB GLN A 42 0.263 2.856 -2.798 1.00 0.73 C ATOM 674 CG GLN A 42 0.144 1.446 -2.225 1.00 0.75 C ATOM 675 CD GLN A 42 -1.002 1.278 -1.257 1.00 0.90 C ATOM 676 OE1 GLN A 42 -2.099 0.898 -1.652 1.00 1.50 O ATOM 677 NE2 GLN A 42 -0.757 1.514 0.017 1.00 0.89 N ATOM 0 H GLN A 42 1.968 2.713 -0.372 1.00 0.52 H new ATOM 0 HA GLN A 42 1.811 4.347 -2.783 1.00 0.63 H new ATOM 0 HB2 GLN A 42 -0.716 3.334 -2.770 1.00 0.73 H new ATOM 0 HB3 GLN A 42 0.555 2.789 -3.846 1.00 0.73 H new ATOM 0 HG2 GLN A 42 0.021 0.739 -3.046 1.00 0.75 H new ATOM 0 HG3 GLN A 42 1.075 1.189 -1.720 1.00 0.75 H new ATOM 0 HE21 GLN A 42 0.168 1.829 0.309 1.00 0.89 H new ATOM 0 HE22 GLN A 42 -1.493 1.381 0.711 1.00 0.89 H new ATOM 686 N TRP A 43 0.603 5.989 -1.447 1.00 0.71 N ATOM 687 CA TRP A 43 -0.093 7.014 -0.672 1.00 0.80 C ATOM 688 C TRP A 43 -1.484 7.311 -1.237 1.00 1.01 C ATOM 689 O TRP A 43 -2.413 7.640 -0.499 1.00 1.17 O ATOM 690 CB TRP A 43 0.743 8.300 -0.596 1.00 0.85 C ATOM 691 CG TRP A 43 1.216 8.809 -1.925 1.00 1.17 C ATOM 692 CD1 TRP A 43 2.339 8.422 -2.593 1.00 1.50 C ATOM 693 CD2 TRP A 43 0.588 9.809 -2.740 1.00 2.09 C ATOM 694 NE1 TRP A 43 2.441 9.101 -3.782 1.00 1.81 N ATOM 695 CE2 TRP A 43 1.382 9.965 -3.892 1.00 2.20 C ATOM 696 CE3 TRP A 43 -0.567 10.585 -2.606 1.00 3.21 C ATOM 697 CZ2 TRP A 43 1.052 10.861 -4.908 1.00 3.13 C ATOM 698 CZ3 TRP A 43 -0.890 11.475 -3.613 1.00 4.22 C ATOM 699 CH2 TRP A 43 -0.083 11.607 -4.748 1.00 4.11 C ATOM 0 H TRP A 43 1.107 6.347 -2.259 1.00 0.71 H new ATOM 0 HA TRP A 43 -0.226 6.622 0.337 1.00 0.80 H new ATOM 0 HB2 TRP A 43 0.150 9.077 -0.113 1.00 0.85 H new ATOM 0 HB3 TRP A 43 1.610 8.119 0.040 1.00 0.85 H new ATOM 0 HD1 TRP A 43 3.047 7.687 -2.238 1.00 1.50 H new ATOM 0 HE1 TRP A 43 3.184 8.982 -4.471 1.00 1.81 H new ATOM 0 HE3 TRP A 43 -1.195 10.491 -1.732 1.00 3.21 H new ATOM 0 HZ2 TRP A 43 1.669 10.962 -5.788 1.00 3.13 H new ATOM 0 HZ3 TRP A 43 -1.781 12.079 -3.522 1.00 4.22 H new ATOM 0 HH2 TRP A 43 -0.363 12.314 -5.515 1.00 4.11 H new ATOM 710 N ASP A 44 -1.620 7.212 -2.552 1.00 1.15 N ATOM 711 CA ASP A 44 -2.877 7.551 -3.217 1.00 1.48 C ATOM 712 C ASP A 44 -3.685 6.310 -3.619 1.00 1.52 C ATOM 713 O ASP A 44 -4.900 6.285 -3.416 1.00 1.68 O ATOM 714 CB ASP A 44 -2.596 8.412 -4.454 1.00 1.92 C ATOM 715 CG ASP A 44 -3.837 8.666 -5.282 1.00 2.33 C ATOM 716 OD1 ASP A 44 -4.641 9.543 -4.904 1.00 2.94 O ATOM 717 OD2 ASP A 44 -4.009 8.003 -6.326 1.00 2.47 O ATOM 0 H ASP A 44 -0.880 6.901 -3.181 1.00 1.15 H new ATOM 0 HA ASP A 44 -3.480 8.110 -2.501 1.00 1.48 H new ATOM 0 HB2 ASP A 44 -2.172 9.366 -4.139 1.00 1.92 H new ATOM 0 HB3 ASP A 44 -1.846 7.919 -5.072 1.00 1.92 H new ATOM 722 N PRO A 45 -3.048 5.264 -4.187 1.00 1.58 N ATOM 723 CA PRO A 45 -3.750 4.020 -4.511 1.00 1.85 C ATOM 724 C PRO A 45 -4.381 3.383 -3.275 1.00 1.98 C ATOM 725 O PRO A 45 -3.750 3.295 -2.218 1.00 2.47 O ATOM 726 CB PRO A 45 -2.654 3.121 -5.082 1.00 2.40 C ATOM 727 CG PRO A 45 -1.614 4.062 -5.571 1.00 2.34 C ATOM 728 CD PRO A 45 -1.638 5.214 -4.613 1.00 1.70 C ATOM 0 HA PRO A 45 -4.576 4.185 -5.203 1.00 1.85 H new ATOM 0 HB2 PRO A 45 -2.255 2.450 -4.321 1.00 2.40 H new ATOM 0 HB3 PRO A 45 -3.035 2.496 -5.890 1.00 2.40 H new ATOM 0 HG2 PRO A 45 -0.633 3.588 -5.591 1.00 2.34 H new ATOM 0 HG3 PRO A 45 -1.829 4.392 -6.587 1.00 2.34 H new ATOM 0 HD2 PRO A 45 -0.967 5.051 -3.769 1.00 1.70 H new ATOM 0 HD3 PRO A 45 -1.328 6.143 -5.092 1.00 1.70 H new ATOM 736 N PRO A 46 -5.635 2.931 -3.402 1.00 2.04 N ATOM 737 CA PRO A 46 -6.407 2.391 -2.283 1.00 2.60 C ATOM 738 C PRO A 46 -6.046 0.955 -1.958 1.00 2.75 C ATOM 739 O PRO A 46 -5.470 0.233 -2.782 1.00 2.51 O ATOM 740 CB PRO A 46 -7.831 2.438 -2.822 1.00 2.87 C ATOM 741 CG PRO A 46 -7.657 2.126 -4.263 1.00 2.53 C ATOM 742 CD PRO A 46 -6.407 2.870 -4.665 1.00 2.15 C ATOM 0 HA PRO A 46 -6.235 2.948 -1.362 1.00 2.60 H new ATOM 0 HB2 PRO A 46 -8.474 1.710 -2.327 1.00 2.87 H new ATOM 0 HB3 PRO A 46 -8.286 3.417 -2.674 1.00 2.87 H new ATOM 0 HG2 PRO A 46 -7.550 1.054 -4.426 1.00 2.53 H new ATOM 0 HG3 PRO A 46 -8.518 2.453 -4.846 1.00 2.53 H new ATOM 0 HD2 PRO A 46 -5.859 2.345 -5.448 1.00 2.15 H new ATOM 0 HD3 PRO A 46 -6.635 3.865 -5.047 1.00 2.15 H new ATOM 750 N THR A 47 -6.369 0.551 -0.746 1.00 3.61 N ATOM 751 CA THR A 47 -6.489 -0.837 -0.448 1.00 4.18 C ATOM 752 C THR A 47 -7.859 -1.262 -0.938 1.00 4.06 C ATOM 753 O THR A 47 -8.841 -0.521 -0.843 1.00 4.78 O ATOM 754 CB THR A 47 -6.332 -1.142 1.055 1.00 5.35 C ATOM 755 OG1 THR A 47 -6.176 -2.556 1.255 1.00 6.11 O ATOM 756 CG2 THR A 47 -7.537 -0.658 1.832 1.00 5.76 C ATOM 0 H THR A 47 -6.551 1.175 0.040 1.00 3.61 H new ATOM 0 HA THR A 47 -5.689 -1.390 -0.941 1.00 4.18 H new ATOM 0 HB THR A 47 -5.447 -0.619 1.416 1.00 5.35 H new ATOM 0 HG1 THR A 47 -6.984 -2.918 1.674 1.00 6.11 H new ATOM 0 HG21 THR A 47 -7.403 -0.884 2.890 1.00 5.76 H new ATOM 0 HG22 THR A 47 -7.645 0.419 1.702 1.00 5.76 H new ATOM 0 HG23 THR A 47 -8.432 -1.159 1.464 1.00 5.76 H new ATOM 764 N TRP A 48 -7.908 -2.427 -1.492 1.00 3.27 N ATOM 765 CA TRP A 48 -9.096 -2.901 -2.174 1.00 3.07 C ATOM 766 C TRP A 48 -10.026 -3.581 -1.185 1.00 3.70 C ATOM 767 O TRP A 48 -11.230 -3.704 -1.416 1.00 3.95 O ATOM 768 CB TRP A 48 -8.672 -3.821 -3.318 1.00 2.32 C ATOM 769 CG TRP A 48 -9.718 -4.052 -4.362 1.00 2.41 C ATOM 770 CD1 TRP A 48 -9.966 -3.264 -5.446 1.00 2.98 C ATOM 771 CD2 TRP A 48 -10.631 -5.152 -4.447 1.00 2.75 C ATOM 772 NE1 TRP A 48 -10.983 -3.797 -6.194 1.00 3.47 N ATOM 773 CE2 TRP A 48 -11.408 -4.960 -5.603 1.00 3.28 C ATOM 774 CE3 TRP A 48 -10.869 -6.281 -3.657 1.00 3.26 C ATOM 775 CZ2 TRP A 48 -12.407 -5.852 -5.988 1.00 3.97 C ATOM 776 CZ3 TRP A 48 -11.856 -7.166 -4.041 1.00 4.01 C ATOM 777 CH2 TRP A 48 -12.613 -6.949 -5.199 1.00 4.24 C ATOM 0 H TRP A 48 -7.132 -3.089 -1.492 1.00 3.27 H new ATOM 0 HA TRP A 48 -9.654 -2.069 -2.604 1.00 3.07 H new ATOM 0 HB2 TRP A 48 -7.789 -3.398 -3.797 1.00 2.32 H new ATOM 0 HB3 TRP A 48 -8.378 -4.784 -2.900 1.00 2.32 H new ATOM 0 HD1 TRP A 48 -9.438 -2.352 -5.681 1.00 2.98 H new ATOM 0 HE1 TRP A 48 -11.362 -3.394 -7.051 1.00 3.47 H new ATOM 0 HE3 TRP A 48 -10.291 -6.457 -2.762 1.00 3.26 H new ATOM 0 HZ2 TRP A 48 -12.997 -5.683 -6.877 1.00 3.97 H new ATOM 0 HZ3 TRP A 48 -12.048 -8.041 -3.438 1.00 4.01 H new ATOM 0 HH2 TRP A 48 -13.375 -7.663 -5.474 1.00 4.24 H new ATOM 788 N GLU A 49 -9.448 -3.974 -0.069 1.00 4.20 N ATOM 789 CA GLU A 49 -10.159 -4.640 1.002 1.00 5.08 C ATOM 790 C GLU A 49 -9.543 -4.271 2.340 1.00 6.06 C ATOM 791 O GLU A 49 -8.383 -3.856 2.405 1.00 6.03 O ATOM 792 CB GLU A 49 -10.136 -6.143 0.804 1.00 5.09 C ATOM 793 CG GLU A 49 -11.239 -6.656 -0.109 1.00 5.23 C ATOM 794 CD GLU A 49 -11.328 -8.166 -0.131 1.00 5.37 C ATOM 795 OE1 GLU A 49 -10.653 -8.797 -0.972 1.00 5.35 O ATOM 796 OE2 GLU A 49 -12.082 -8.730 0.684 1.00 5.87 O ATOM 0 H GLU A 49 -8.455 -3.837 0.122 1.00 4.20 H new ATOM 0 HA GLU A 49 -11.198 -4.311 0.990 1.00 5.08 H new ATOM 0 HB2 GLU A 49 -9.170 -6.431 0.390 1.00 5.09 H new ATOM 0 HB3 GLU A 49 -10.224 -6.630 1.775 1.00 5.09 H new ATOM 0 HG2 GLU A 49 -12.194 -6.245 0.217 1.00 5.23 H new ATOM 0 HG3 GLU A 49 -11.065 -6.292 -1.122 1.00 5.23 H new ATOM 803 N SER A 50 -10.315 -4.427 3.399 1.00 6.99 N ATOM 804 CA SER A 50 -9.902 -3.959 4.713 1.00 8.06 C ATOM 805 C SER A 50 -9.450 -5.130 5.582 1.00 8.83 C ATOM 806 O SER A 50 -10.122 -6.164 5.656 1.00 8.87 O ATOM 807 CB SER A 50 -11.061 -3.226 5.390 1.00 8.75 C ATOM 808 OG SER A 50 -11.541 -2.165 4.579 1.00 8.67 O ATOM 0 H SER A 50 -11.232 -4.874 3.377 1.00 6.99 H new ATOM 0 HA SER A 50 -9.063 -3.274 4.591 1.00 8.06 H new ATOM 0 HB2 SER A 50 -11.870 -3.928 5.592 1.00 8.75 H new ATOM 0 HB3 SER A 50 -10.733 -2.832 6.352 1.00 8.75 H new ATOM 0 HG SER A 50 -12.282 -1.715 5.035 1.00 8.67 H new ATOM 814 N PRO A 51 -8.273 -4.987 6.214 1.00 9.53 N ATOM 815 CA PRO A 51 -7.689 -5.996 7.100 1.00 10.47 C ATOM 816 C PRO A 51 -8.465 -6.179 8.403 1.00 11.33 C ATOM 817 O PRO A 51 -9.680 -5.988 8.467 1.00 11.08 O ATOM 818 CB PRO A 51 -6.273 -5.465 7.379 1.00 11.04 C ATOM 819 CG PRO A 51 -6.065 -4.376 6.383 1.00 10.26 C ATOM 820 CD PRO A 51 -7.422 -3.797 6.162 1.00 9.57 C ATOM 0 HA PRO A 51 -7.704 -6.983 6.637 1.00 10.47 H new ATOM 0 HB2 PRO A 51 -6.186 -5.089 8.398 1.00 11.04 H new ATOM 0 HB3 PRO A 51 -5.527 -6.252 7.265 1.00 11.04 H new ATOM 0 HG2 PRO A 51 -5.371 -3.624 6.758 1.00 10.26 H new ATOM 0 HG3 PRO A 51 -5.644 -4.764 5.455 1.00 10.26 H new ATOM 0 HD2 PRO A 51 -7.687 -3.072 6.932 1.00 9.57 H new ATOM 0 HD3 PRO A 51 -7.496 -3.284 5.203 1.00 9.57 H new ATOM 828 N GLY A 52 -7.727 -6.519 9.445 1.00 12.40 N ATOM 829 CA GLY A 52 -8.302 -6.734 10.758 1.00 13.36 C ATOM 830 C GLY A 52 -8.726 -5.450 11.444 1.00 13.45 C ATOM 831 O GLY A 52 -9.599 -5.466 12.312 1.00 13.98 O ATOM 0 H GLY A 52 -6.717 -6.653 9.404 1.00 12.40 H new ATOM 0 HA2 GLY A 52 -9.167 -7.391 10.665 1.00 13.36 H new ATOM 0 HA3 GLY A 52 -7.575 -7.250 11.385 1.00 13.36 H new ATOM 835 N ASP A 53 -8.111 -4.336 11.048 1.00 13.03 N ATOM 836 CA ASP A 53 -8.273 -3.066 11.755 1.00 13.30 C ATOM 837 C ASP A 53 -9.731 -2.621 11.804 1.00 12.91 C ATOM 838 O ASP A 53 -10.175 -2.074 12.811 1.00 13.57 O ATOM 839 CB ASP A 53 -7.407 -1.968 11.121 1.00 12.89 C ATOM 840 CG ASP A 53 -7.974 -1.429 9.819 1.00 12.99 C ATOM 841 OD1 ASP A 53 -8.082 -2.201 8.846 1.00 12.92 O ATOM 842 OD2 ASP A 53 -8.306 -0.222 9.764 1.00 13.24 O ATOM 0 H ASP A 53 -7.493 -4.288 10.238 1.00 13.03 H new ATOM 0 HA ASP A 53 -7.940 -3.230 12.780 1.00 13.30 H new ATOM 0 HB2 ASP A 53 -7.299 -1.147 11.829 1.00 12.89 H new ATOM 0 HB3 ASP A 53 -6.408 -2.364 10.937 1.00 12.89 H new ATOM 847 N ASP A 54 -10.474 -2.858 10.732 1.00 11.92 N ATOM 848 CA ASP A 54 -11.896 -2.524 10.718 1.00 11.56 C ATOM 849 C ASP A 54 -12.710 -3.611 11.406 1.00 11.93 C ATOM 850 O ASP A 54 -13.582 -3.316 12.220 1.00 12.29 O ATOM 851 CB ASP A 54 -12.400 -2.314 9.288 1.00 10.42 C ATOM 852 CG ASP A 54 -13.915 -2.210 9.213 1.00 10.22 C ATOM 853 OD1 ASP A 54 -14.470 -1.219 9.728 1.00 10.24 O ATOM 854 OD2 ASP A 54 -14.556 -3.122 8.648 1.00 10.19 O ATOM 0 H ASP A 54 -10.124 -3.275 9.869 1.00 11.92 H new ATOM 0 HA ASP A 54 -12.023 -1.590 11.266 1.00 11.56 H new ATOM 0 HB2 ASP A 54 -11.956 -1.406 8.880 1.00 10.42 H new ATOM 0 HB3 ASP A 54 -12.065 -3.142 8.663 1.00 10.42 H new ATOM 859 N ALA A 55 -12.378 -4.865 11.093 1.00 11.97 N ATOM 860 CA ALA A 55 -13.051 -6.037 11.658 1.00 12.41 C ATOM 861 C ALA A 55 -14.561 -6.003 11.421 1.00 12.74 C ATOM 862 O ALA A 55 -15.048 -6.497 10.403 1.00 12.96 O ATOM 863 CB ALA A 55 -12.744 -6.176 13.142 1.00 12.46 C ATOM 0 H ALA A 55 -11.632 -5.097 10.438 1.00 11.97 H new ATOM 0 HA ALA A 55 -12.660 -6.912 11.138 1.00 12.41 H new ATOM 0 HB1 ALA A 55 -13.255 -7.053 13.539 1.00 12.46 H new ATOM 0 HB2 ALA A 55 -11.669 -6.288 13.282 1.00 12.46 H new ATOM 0 HB3 ALA A 55 -13.088 -5.286 13.670 1.00 12.46 H new ATOM 869 N SER A 56 -15.288 -5.418 12.363 1.00 12.96 N ATOM 870 CA SER A 56 -16.728 -5.297 12.267 1.00 13.45 C ATOM 871 C SER A 56 -17.214 -4.232 13.239 1.00 13.89 C ATOM 872 O SER A 56 -17.304 -4.524 14.451 1.00 14.06 O ATOM 873 CB SER A 56 -17.396 -6.646 12.551 1.00 13.71 C ATOM 874 OG SER A 56 -16.879 -7.239 13.734 1.00 13.57 O ATOM 875 OXT SER A 56 -17.468 -3.094 12.803 1.00 14.20 O ATOM 0 H SER A 56 -14.892 -5.016 13.213 1.00 12.96 H new ATOM 0 HA SER A 56 -16.999 -4.997 11.255 1.00 13.45 H new ATOM 0 HB2 SER A 56 -18.472 -6.507 12.652 1.00 13.71 H new ATOM 0 HB3 SER A 56 -17.239 -7.317 11.707 1.00 13.71 H new ATOM 0 HG SER A 56 -16.832 -6.565 14.444 1.00 13.57 H new TER 881 SER A 56