USER MOD reduce.3.24.130724 H: found=0, std=0, add=428, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 428 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 50 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 52 THR OG1 : rot -23:sc= 0.0183 USER MOD Set 2.1: A 17 THR OG1 : rot 90:sc= -2.39! USER MOD Set 2.2: A 34 TYR OH : rot 30:sc= -0.019 USER MOD Set 3.1: A 9 ASN : amide:sc= -0.289 K(o=-1,f=-3!) USER MOD Set 3.2: A 56 THR OG1 : rot -14:sc= -0.713! USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -116:sc= 0.0853 (180deg=-0.00263) USER MOD Single : A 2 THR OG1 : rot 174:sc= 1.25 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 149:sc= 0 (180deg=-0.0148) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 180:sc= -0.24 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 GLN : amide:sc= -0.133 K(o=-0.13,f=-0.97) USER MOD Single : A 36 ASN : amide:sc= -0.579 K(o=-0.58,f=-1.9) USER MOD Single : A 38 ASN : amide:sc= -2.51 K(o=-2.5,f=-3.4) USER MOD Single : A 45 THR OG1 : rot 180:sc= -1.05 USER MOD Single : A 46 TYR OH : rot 180:sc= -2.95 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 16.896 -1.270 4.772 1.00 0.00 N ATOM 2 CA MET A 1 15.734 -2.019 4.213 1.00 0.00 C ATOM 3 C MET A 1 14.796 -1.066 3.469 1.00 0.00 C ATOM 4 O MET A 1 14.924 0.141 3.560 1.00 0.00 O ATOM 5 CB MET A 1 15.028 -2.622 5.427 1.00 0.00 C ATOM 6 CG MET A 1 15.791 -3.860 5.899 1.00 0.00 C ATOM 7 SD MET A 1 14.738 -4.831 7.005 1.00 0.00 S ATOM 8 CE MET A 1 14.660 -6.324 5.986 1.00 0.00 C ATOM 0 H1 MET A 1 17.772 -1.601 4.320 1.00 0.00 H new ATOM 0 H2 MET A 1 16.774 -0.254 4.589 1.00 0.00 H new ATOM 0 H3 MET A 1 16.953 -1.432 5.798 1.00 0.00 H new ATOM 0 HA MET A 1 16.043 -2.783 3.499 1.00 0.00 H new ATOM 0 HB2 MET A 1 14.973 -1.888 6.231 1.00 0.00 H new ATOM 0 HB3 MET A 1 14.003 -2.890 5.169 1.00 0.00 H new ATOM 0 HG2 MET A 1 16.092 -4.464 5.043 1.00 0.00 H new ATOM 0 HG3 MET A 1 16.704 -3.563 6.416 1.00 0.00 H new ATOM 0 HE1 MET A 1 14.047 -7.074 6.486 1.00 0.00 H new ATOM 0 HE2 MET A 1 14.220 -6.082 5.019 1.00 0.00 H new ATOM 0 HE3 MET A 1 15.666 -6.717 5.838 1.00 0.00 H new ATOM 20 N THR A 2 13.855 -1.602 2.736 1.00 0.00 N ATOM 21 CA THR A 2 12.899 -0.739 1.981 1.00 0.00 C ATOM 22 C THR A 2 11.537 -0.724 2.683 1.00 0.00 C ATOM 23 O THR A 2 10.850 -1.726 2.740 1.00 0.00 O ATOM 24 CB THR A 2 12.786 -1.388 0.602 1.00 0.00 C ATOM 25 OG1 THR A 2 14.083 -1.523 0.038 1.00 0.00 O ATOM 26 CG2 THR A 2 11.920 -0.516 -0.307 1.00 0.00 C ATOM 0 H THR A 2 13.707 -2.605 2.628 1.00 0.00 H new ATOM 0 HA THR A 2 13.235 0.296 1.917 1.00 0.00 H new ATOM 0 HB THR A 2 12.327 -2.372 0.700 1.00 0.00 H new ATOM 0 HG1 THR A 2 14.024 -2.028 -0.800 1.00 0.00 H new ATOM 0 HG21 THR A 2 11.841 -0.981 -1.290 1.00 0.00 H new ATOM 0 HG22 THR A 2 10.925 -0.414 0.127 1.00 0.00 H new ATOM 0 HG23 THR A 2 12.375 0.469 -0.407 1.00 0.00 H new ATOM 34 N THR A 3 11.151 0.405 3.222 1.00 0.00 N ATOM 35 CA THR A 3 9.848 0.497 3.927 1.00 0.00 C ATOM 36 C THR A 3 8.815 1.228 3.064 1.00 0.00 C ATOM 37 O THR A 3 8.784 2.443 3.017 1.00 0.00 O ATOM 38 CB THR A 3 10.142 1.291 5.201 1.00 0.00 C ATOM 39 OG1 THR A 3 11.177 0.646 5.929 1.00 0.00 O ATOM 40 CG2 THR A 3 8.880 1.365 6.061 1.00 0.00 C ATOM 0 H THR A 3 11.691 1.270 3.201 1.00 0.00 H new ATOM 0 HA THR A 3 9.431 -0.487 4.143 1.00 0.00 H new ATOM 0 HB THR A 3 10.457 2.300 4.937 1.00 0.00 H new ATOM 0 HG1 THR A 3 11.368 1.154 6.745 1.00 0.00 H new ATOM 0 HG21 THR A 3 9.091 1.931 6.968 1.00 0.00 H new ATOM 0 HG22 THR A 3 8.086 1.860 5.501 1.00 0.00 H new ATOM 0 HG23 THR A 3 8.562 0.357 6.328 1.00 0.00 H new ATOM 48 N PHE A 4 7.966 0.494 2.388 1.00 0.00 N ATOM 49 CA PHE A 4 6.925 1.142 1.532 1.00 0.00 C ATOM 50 C PHE A 4 5.771 1.644 2.407 1.00 0.00 C ATOM 51 O PHE A 4 5.719 1.372 3.591 1.00 0.00 O ATOM 52 CB PHE A 4 6.434 0.040 0.591 1.00 0.00 C ATOM 53 CG PHE A 4 7.514 -0.313 -0.398 1.00 0.00 C ATOM 54 CD1 PHE A 4 7.701 0.470 -1.543 1.00 0.00 C ATOM 55 CD2 PHE A 4 8.322 -1.432 -0.174 1.00 0.00 C ATOM 56 CE1 PHE A 4 8.699 0.133 -2.463 1.00 0.00 C ATOM 57 CE2 PHE A 4 9.317 -1.771 -1.095 1.00 0.00 C ATOM 58 CZ PHE A 4 9.506 -0.988 -2.240 1.00 0.00 C ATOM 0 H PHE A 4 7.949 -0.526 2.392 1.00 0.00 H new ATOM 0 HA PHE A 4 7.317 1.999 0.984 1.00 0.00 H new ATOM 0 HB2 PHE A 4 6.154 -0.842 1.166 1.00 0.00 H new ATOM 0 HB3 PHE A 4 5.541 0.373 0.063 1.00 0.00 H new ATOM 0 HD1 PHE A 4 7.075 1.333 -1.716 1.00 0.00 H new ATOM 0 HD2 PHE A 4 8.177 -2.034 0.711 1.00 0.00 H new ATOM 0 HE1 PHE A 4 8.847 0.738 -3.345 1.00 0.00 H new ATOM 0 HE2 PHE A 4 9.940 -2.637 -0.923 1.00 0.00 H new ATOM 0 HZ PHE A 4 10.275 -1.249 -2.952 1.00 0.00 H new ATOM 68 N LYS A 5 4.847 2.373 1.831 1.00 0.00 N ATOM 69 CA LYS A 5 3.694 2.893 2.627 1.00 0.00 C ATOM 70 C LYS A 5 2.409 2.851 1.793 1.00 0.00 C ATOM 71 O LYS A 5 2.325 3.452 0.740 1.00 0.00 O ATOM 72 CB LYS A 5 4.067 4.337 2.964 1.00 0.00 C ATOM 73 CG LYS A 5 4.800 4.375 4.306 1.00 0.00 C ATOM 74 CD LYS A 5 5.569 5.693 4.433 1.00 0.00 C ATOM 75 CE LYS A 5 6.158 5.808 5.840 1.00 0.00 C ATOM 76 NZ LYS A 5 5.065 6.390 6.668 1.00 0.00 N ATOM 0 H LYS A 5 4.842 2.630 0.844 1.00 0.00 H new ATOM 0 HA LYS A 5 3.509 2.299 3.522 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.700 4.753 2.180 1.00 0.00 H new ATOM 0 HB3 LYS A 5 3.170 4.954 3.010 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.087 4.278 5.124 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.487 3.532 4.381 1.00 0.00 H new ATOM 0 HD2 LYS A 5 6.365 5.735 3.690 1.00 0.00 H new ATOM 0 HD3 LYS A 5 4.905 6.534 4.236 1.00 0.00 H new ATOM 0 HE2 LYS A 5 6.465 4.834 6.220 1.00 0.00 H new ATOM 0 HE3 LYS A 5 7.042 6.446 5.847 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 5.144 6.039 7.644 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 5.143 7.427 6.666 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 4.144 6.111 6.273 1.00 0.00 H new ATOM 90 N LEU A 6 1.408 2.146 2.259 1.00 0.00 N ATOM 91 CA LEU A 6 0.127 2.066 1.493 1.00 0.00 C ATOM 92 C LEU A 6 -0.916 3.014 2.098 1.00 0.00 C ATOM 93 O LEU A 6 -1.323 2.852 3.233 1.00 0.00 O ATOM 94 CB LEU A 6 -0.331 0.605 1.621 1.00 0.00 C ATOM 95 CG LEU A 6 -1.706 0.423 0.957 1.00 0.00 C ATOM 96 CD1 LEU A 6 -1.579 0.618 -0.556 1.00 0.00 C ATOM 97 CD2 LEU A 6 -2.235 -0.984 1.248 1.00 0.00 C ATOM 0 H LEU A 6 1.423 1.624 3.135 1.00 0.00 H new ATOM 0 HA LEU A 6 0.254 2.360 0.451 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.398 -0.055 1.152 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -0.386 0.324 2.673 1.00 0.00 H new ATOM 0 HG LEU A 6 -2.399 1.162 1.359 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -2.555 0.488 -1.023 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -1.208 1.622 -0.764 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.883 -0.117 -0.960 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.210 -1.111 0.777 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -1.540 -1.723 0.850 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.332 -1.121 2.325 1.00 0.00 H new ATOM 109 N ILE A 7 -1.369 3.981 1.337 1.00 0.00 N ATOM 110 CA ILE A 7 -2.408 4.912 1.863 1.00 0.00 C ATOM 111 C ILE A 7 -3.706 4.114 2.069 1.00 0.00 C ATOM 112 O ILE A 7 -3.813 2.987 1.618 1.00 0.00 O ATOM 113 CB ILE A 7 -2.540 6.025 0.789 1.00 0.00 C ATOM 114 CG1 ILE A 7 -2.991 7.323 1.461 1.00 0.00 C ATOM 115 CG2 ILE A 7 -3.549 5.649 -0.308 1.00 0.00 C ATOM 116 CD1 ILE A 7 -1.827 7.917 2.255 1.00 0.00 C ATOM 0 H ILE A 7 -1.065 4.163 0.381 1.00 0.00 H new ATOM 0 HA ILE A 7 -2.163 5.362 2.825 1.00 0.00 H new ATOM 0 HB ILE A 7 -1.565 6.152 0.319 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.333 8.034 0.709 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -3.835 7.128 2.123 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -3.610 6.456 -1.038 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -3.223 4.735 -0.804 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -4.530 5.490 0.139 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -2.148 8.842 2.734 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -1.506 7.206 3.017 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -0.996 8.127 1.581 1.00 0.00 H new ATOM 128 N ILE A 8 -4.681 4.670 2.741 1.00 0.00 N ATOM 129 CA ILE A 8 -5.948 3.911 2.959 1.00 0.00 C ATOM 130 C ILE A 8 -7.163 4.767 2.588 1.00 0.00 C ATOM 131 O ILE A 8 -7.886 5.235 3.448 1.00 0.00 O ATOM 132 CB ILE A 8 -5.959 3.565 4.453 1.00 0.00 C ATOM 133 CG1 ILE A 8 -4.708 2.753 4.806 1.00 0.00 C ATOM 134 CG2 ILE A 8 -7.200 2.733 4.781 1.00 0.00 C ATOM 135 CD1 ILE A 8 -4.622 2.587 6.324 1.00 0.00 C ATOM 0 H ILE A 8 -4.656 5.607 3.144 1.00 0.00 H new ATOM 0 HA ILE A 8 -5.999 3.017 2.337 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.972 4.490 5.030 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -4.747 1.776 4.324 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.816 3.257 4.433 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -7.204 2.489 5.843 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -8.096 3.304 4.536 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -7.186 1.812 4.198 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -3.733 2.010 6.577 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -4.564 3.568 6.795 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -5.508 2.064 6.684 1.00 0.00 H new ATOM 147 N ASN A 9 -7.403 4.957 1.314 1.00 0.00 N ATOM 148 CA ASN A 9 -8.588 5.761 0.892 1.00 0.00 C ATOM 149 C ASN A 9 -9.742 4.808 0.578 1.00 0.00 C ATOM 150 O ASN A 9 -10.377 4.895 -0.456 1.00 0.00 O ATOM 151 CB ASN A 9 -8.142 6.522 -0.359 1.00 0.00 C ATOM 152 CG ASN A 9 -7.920 7.997 -0.014 1.00 0.00 C ATOM 153 OD1 ASN A 9 -8.562 8.529 0.869 1.00 0.00 O ATOM 154 ND2 ASN A 9 -7.031 8.682 -0.679 1.00 0.00 N ATOM 0 H ASN A 9 -6.832 4.591 0.552 1.00 0.00 H new ATOM 0 HA ASN A 9 -8.932 6.452 1.662 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -7.222 6.088 -0.752 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -8.897 6.431 -1.140 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -6.875 9.665 -0.457 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -6.492 8.234 -1.420 1.00 0.00 H new ATOM 161 N GLY A 10 -10.003 3.890 1.473 1.00 0.00 N ATOM 162 CA GLY A 10 -11.101 2.905 1.254 1.00 0.00 C ATOM 163 C GLY A 10 -12.234 3.162 2.245 1.00 0.00 C ATOM 164 O GLY A 10 -12.033 3.742 3.295 1.00 0.00 O ATOM 0 H GLY A 10 -9.498 3.781 2.352 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -11.474 2.984 0.233 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -10.721 1.891 1.377 1.00 0.00 H new ATOM 168 N LYS A 11 -13.422 2.722 1.919 1.00 0.00 N ATOM 169 CA LYS A 11 -14.578 2.923 2.843 1.00 0.00 C ATOM 170 C LYS A 11 -14.487 1.964 4.041 1.00 0.00 C ATOM 171 O LYS A 11 -15.275 2.049 4.964 1.00 0.00 O ATOM 172 CB LYS A 11 -15.819 2.612 2.005 1.00 0.00 C ATOM 173 CG LYS A 11 -15.915 3.602 0.841 1.00 0.00 C ATOM 174 CD LYS A 11 -16.303 4.990 1.370 1.00 0.00 C ATOM 175 CE LYS A 11 -15.078 5.911 1.357 1.00 0.00 C ATOM 176 NZ LYS A 11 -15.582 7.215 0.844 1.00 0.00 N ATOM 0 H LYS A 11 -13.642 2.232 1.052 1.00 0.00 H new ATOM 0 HA LYS A 11 -14.601 3.934 3.250 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -15.767 1.592 1.624 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -16.714 2.676 2.624 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -14.960 3.656 0.318 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -16.655 3.258 0.119 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -17.096 5.415 0.755 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -16.696 4.906 2.383 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -14.653 6.017 2.355 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -14.291 5.512 0.717 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -14.800 7.899 0.806 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -15.974 7.084 -0.110 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -16.325 7.574 1.477 1.00 0.00 H new ATOM 190 N THR A 12 -13.537 1.053 4.036 1.00 0.00 N ATOM 191 CA THR A 12 -13.408 0.098 5.175 1.00 0.00 C ATOM 192 C THR A 12 -12.347 0.590 6.162 1.00 0.00 C ATOM 193 O THR A 12 -12.463 0.388 7.357 1.00 0.00 O ATOM 194 CB THR A 12 -12.973 -1.222 4.536 1.00 0.00 C ATOM 195 OG1 THR A 12 -13.756 -1.465 3.375 1.00 0.00 O ATOM 196 CG2 THR A 12 -13.168 -2.366 5.533 1.00 0.00 C ATOM 0 H THR A 12 -12.850 0.934 3.292 1.00 0.00 H new ATOM 0 HA THR A 12 -14.338 -0.005 5.734 1.00 0.00 H new ATOM 0 HB THR A 12 -11.920 -1.161 4.260 1.00 0.00 H new ATOM 0 HG1 THR A 12 -13.477 -2.310 2.963 1.00 0.00 H new ATOM 0 HG21 THR A 12 -12.857 -3.305 5.075 1.00 0.00 H new ATOM 0 HG22 THR A 12 -12.566 -2.180 6.423 1.00 0.00 H new ATOM 0 HG23 THR A 12 -14.220 -2.429 5.813 1.00 0.00 H new ATOM 204 N LEU A 13 -11.314 1.232 5.672 1.00 0.00 N ATOM 205 CA LEU A 13 -10.243 1.735 6.586 1.00 0.00 C ATOM 206 C LEU A 13 -9.814 3.148 6.181 1.00 0.00 C ATOM 207 O LEU A 13 -10.199 3.650 5.142 1.00 0.00 O ATOM 208 CB LEU A 13 -9.083 0.753 6.416 1.00 0.00 C ATOM 209 CG LEU A 13 -9.417 -0.561 7.124 1.00 0.00 C ATOM 210 CD1 LEU A 13 -8.482 -1.663 6.623 1.00 0.00 C ATOM 211 CD2 LEU A 13 -9.233 -0.386 8.634 1.00 0.00 C ATOM 0 H LEU A 13 -11.167 1.429 4.682 1.00 0.00 H new ATOM 0 HA LEU A 13 -10.581 1.793 7.621 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -8.899 0.571 5.357 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -8.169 1.179 6.830 1.00 0.00 H new ATOM 0 HG LEU A 13 -10.450 -0.836 6.911 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -8.720 -2.599 7.128 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -8.610 -1.788 5.548 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -7.449 -1.388 6.836 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -9.471 -1.322 9.140 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -8.200 -0.111 8.845 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -9.898 0.400 8.993 1.00 0.00 H new ATOM 223 N LYS A 14 -9.018 3.791 6.999 1.00 0.00 N ATOM 224 CA LYS A 14 -8.556 5.173 6.674 1.00 0.00 C ATOM 225 C LYS A 14 -7.257 5.488 7.422 1.00 0.00 C ATOM 226 O LYS A 14 -7.132 5.222 8.603 1.00 0.00 O ATOM 227 CB LYS A 14 -9.683 6.090 7.149 1.00 0.00 C ATOM 228 CG LYS A 14 -9.747 7.327 6.251 1.00 0.00 C ATOM 229 CD LYS A 14 -10.332 8.502 7.038 1.00 0.00 C ATOM 230 CE LYS A 14 -11.155 9.387 6.099 1.00 0.00 C ATOM 231 NZ LYS A 14 -12.535 8.829 6.158 1.00 0.00 N ATOM 0 H LYS A 14 -8.668 3.416 7.880 1.00 0.00 H new ATOM 0 HA LYS A 14 -8.348 5.299 5.611 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -10.634 5.559 7.122 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -9.513 6.387 8.184 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -8.750 7.579 5.890 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -10.361 7.121 5.374 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -10.959 8.133 7.850 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -9.530 9.084 7.493 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -11.136 10.429 6.420 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -10.761 9.359 5.083 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -13.160 9.383 5.539 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -12.523 7.839 5.841 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -12.886 8.875 7.136 1.00 0.00 H new ATOM 245 N GLY A 15 -6.290 6.055 6.742 1.00 0.00 N ATOM 246 CA GLY A 15 -4.999 6.391 7.407 1.00 0.00 C ATOM 247 C GLY A 15 -3.833 5.923 6.535 1.00 0.00 C ATOM 248 O GLY A 15 -3.896 5.972 5.321 1.00 0.00 O ATOM 0 H GLY A 15 -6.342 6.299 5.753 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -4.933 7.466 7.573 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -4.948 5.914 8.386 1.00 0.00 H new ATOM 252 N GLU A 16 -2.769 5.470 7.149 1.00 0.00 N ATOM 253 CA GLU A 16 -1.589 4.996 6.366 1.00 0.00 C ATOM 254 C GLU A 16 -1.055 3.686 6.953 1.00 0.00 C ATOM 255 O GLU A 16 -1.215 3.413 8.128 1.00 0.00 O ATOM 256 CB GLU A 16 -0.548 6.108 6.508 1.00 0.00 C ATOM 257 CG GLU A 16 -0.874 7.242 5.534 1.00 0.00 C ATOM 258 CD GLU A 16 -0.304 8.557 6.070 1.00 0.00 C ATOM 259 OE1 GLU A 16 -0.890 9.100 6.992 1.00 0.00 O ATOM 260 OE2 GLU A 16 0.707 8.997 5.550 1.00 0.00 O ATOM 0 H GLU A 16 -2.667 5.408 8.162 1.00 0.00 H new ATOM 0 HA GLU A 16 -1.838 4.799 5.323 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -0.540 6.484 7.531 1.00 0.00 H new ATOM 0 HB3 GLU A 16 0.448 5.716 6.305 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -0.453 7.024 4.552 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -1.953 7.327 5.406 1.00 0.00 H new ATOM 267 N THR A 17 -0.421 2.878 6.142 1.00 0.00 N ATOM 268 CA THR A 17 0.130 1.583 6.644 1.00 0.00 C ATOM 269 C THR A 17 1.587 1.425 6.200 1.00 0.00 C ATOM 270 O THR A 17 1.976 1.891 5.146 1.00 0.00 O ATOM 271 CB THR A 17 -0.746 0.505 6.004 1.00 0.00 C ATOM 272 OG1 THR A 17 -2.108 0.900 6.079 1.00 0.00 O ATOM 273 CG2 THR A 17 -0.556 -0.820 6.746 1.00 0.00 C ATOM 0 H THR A 17 -0.261 3.060 5.151 1.00 0.00 H new ATOM 0 HA THR A 17 0.120 1.522 7.732 1.00 0.00 H new ATOM 0 HB THR A 17 -0.460 0.377 4.960 1.00 0.00 H new ATOM 0 HG1 THR A 17 -2.344 1.415 5.279 1.00 0.00 H new ATOM 0 HG21 THR A 17 -1.181 -1.586 6.288 1.00 0.00 H new ATOM 0 HG22 THR A 17 0.490 -1.123 6.688 1.00 0.00 H new ATOM 0 HG23 THR A 17 -0.841 -0.696 7.791 1.00 0.00 H new ATOM 281 N THR A 18 2.393 0.773 7.000 1.00 0.00 N ATOM 282 CA THR A 18 3.829 0.584 6.632 1.00 0.00 C ATOM 283 C THR A 18 4.221 -0.891 6.761 1.00 0.00 C ATOM 284 O THR A 18 3.512 -1.680 7.357 1.00 0.00 O ATOM 285 CB THR A 18 4.611 1.437 7.634 1.00 0.00 C ATOM 286 OG1 THR A 18 4.331 0.987 8.952 1.00 0.00 O ATOM 287 CG2 THR A 18 4.205 2.908 7.499 1.00 0.00 C ATOM 0 H THR A 18 2.118 0.363 7.893 1.00 0.00 H new ATOM 0 HA THR A 18 4.032 0.876 5.602 1.00 0.00 H new ATOM 0 HB THR A 18 5.678 1.343 7.431 1.00 0.00 H new ATOM 0 HG1 THR A 18 4.832 1.530 9.596 1.00 0.00 H new ATOM 0 HG21 THR A 18 4.766 3.508 8.216 1.00 0.00 H new ATOM 0 HG22 THR A 18 4.421 3.254 6.488 1.00 0.00 H new ATOM 0 HG23 THR A 18 3.138 3.011 7.697 1.00 0.00 H new ATOM 295 N THR A 19 5.346 -1.264 6.206 1.00 0.00 N ATOM 296 CA THR A 19 5.797 -2.686 6.290 1.00 0.00 C ATOM 297 C THR A 19 7.318 -2.768 6.116 1.00 0.00 C ATOM 298 O THR A 19 7.993 -1.762 6.007 1.00 0.00 O ATOM 299 CB THR A 19 5.078 -3.407 5.144 1.00 0.00 C ATOM 300 OG1 THR A 19 5.470 -4.773 5.128 1.00 0.00 O ATOM 301 CG2 THR A 19 5.438 -2.758 3.804 1.00 0.00 C ATOM 0 H THR A 19 5.974 -0.642 5.696 1.00 0.00 H new ATOM 0 HA THR A 19 5.564 -3.136 7.255 1.00 0.00 H new ATOM 0 HB THR A 19 4.001 -3.333 5.296 1.00 0.00 H new ATOM 0 HG1 THR A 19 5.010 -5.237 4.397 1.00 0.00 H new ATOM 0 HG21 THR A 19 4.922 -3.278 2.997 1.00 0.00 H new ATOM 0 HG22 THR A 19 5.134 -1.711 3.813 1.00 0.00 H new ATOM 0 HG23 THR A 19 6.515 -2.822 3.646 1.00 0.00 H new ATOM 309 N GLU A 20 7.857 -3.961 6.090 1.00 0.00 N ATOM 310 CA GLU A 20 9.334 -4.118 5.924 1.00 0.00 C ATOM 311 C GLU A 20 9.644 -5.045 4.743 1.00 0.00 C ATOM 312 O GLU A 20 9.706 -6.251 4.886 1.00 0.00 O ATOM 313 CB GLU A 20 9.830 -4.729 7.242 1.00 0.00 C ATOM 314 CG GLU A 20 9.091 -6.047 7.537 1.00 0.00 C ATOM 315 CD GLU A 20 10.103 -7.182 7.720 1.00 0.00 C ATOM 316 OE1 GLU A 20 11.059 -7.225 6.964 1.00 0.00 O ATOM 317 OE2 GLU A 20 9.903 -7.988 8.614 1.00 0.00 O ATOM 0 H GLU A 20 7.337 -4.834 6.177 1.00 0.00 H new ATOM 0 HA GLU A 20 9.824 -3.168 5.713 1.00 0.00 H new ATOM 0 HB2 GLU A 20 10.903 -4.912 7.184 1.00 0.00 H new ATOM 0 HB3 GLU A 20 9.671 -4.025 8.059 1.00 0.00 H new ATOM 0 HG2 GLU A 20 8.484 -5.941 8.436 1.00 0.00 H new ATOM 0 HG3 GLU A 20 8.410 -6.283 6.719 1.00 0.00 H new ATOM 324 N ALA A 21 9.841 -4.485 3.576 1.00 0.00 N ATOM 325 CA ALA A 21 10.149 -5.323 2.379 1.00 0.00 C ATOM 326 C ALA A 21 11.481 -4.890 1.763 1.00 0.00 C ATOM 327 O ALA A 21 12.124 -3.973 2.238 1.00 0.00 O ATOM 328 CB ALA A 21 8.999 -5.061 1.406 1.00 0.00 C ATOM 0 H ALA A 21 9.802 -3.481 3.401 1.00 0.00 H new ATOM 0 HA ALA A 21 10.240 -6.381 2.626 1.00 0.00 H new ATOM 0 HB1 ALA A 21 9.152 -5.643 0.497 1.00 0.00 H new ATOM 0 HB2 ALA A 21 8.057 -5.353 1.869 1.00 0.00 H new ATOM 0 HB3 ALA A 21 8.968 -4.000 1.157 1.00 0.00 H new ATOM 334 N VAL A 22 11.893 -5.541 0.706 1.00 0.00 N ATOM 335 CA VAL A 22 13.180 -5.170 0.046 1.00 0.00 C ATOM 336 C VAL A 22 12.905 -4.312 -1.197 1.00 0.00 C ATOM 337 O VAL A 22 13.737 -3.530 -1.616 1.00 0.00 O ATOM 338 CB VAL A 22 13.842 -6.503 -0.331 1.00 0.00 C ATOM 339 CG1 VAL A 22 12.941 -7.295 -1.284 1.00 0.00 C ATOM 340 CG2 VAL A 22 15.186 -6.230 -1.014 1.00 0.00 C ATOM 0 H VAL A 22 11.392 -6.316 0.271 1.00 0.00 H new ATOM 0 HA VAL A 22 13.826 -4.579 0.695 1.00 0.00 H new ATOM 0 HB VAL A 22 13.999 -7.087 0.576 1.00 0.00 H new ATOM 0 HG11 VAL A 22 13.424 -8.237 -1.542 1.00 0.00 H new ATOM 0 HG12 VAL A 22 11.986 -7.497 -0.798 1.00 0.00 H new ATOM 0 HG13 VAL A 22 12.771 -6.714 -2.191 1.00 0.00 H new ATOM 0 HG21 VAL A 22 15.657 -7.176 -1.282 1.00 0.00 H new ATOM 0 HG22 VAL A 22 15.023 -5.638 -1.914 1.00 0.00 H new ATOM 0 HG23 VAL A 22 15.836 -5.682 -0.332 1.00 0.00 H new ATOM 350 N ASP A 23 11.741 -4.453 -1.783 1.00 0.00 N ATOM 351 CA ASP A 23 11.401 -3.650 -2.993 1.00 0.00 C ATOM 352 C ASP A 23 9.906 -3.771 -3.299 1.00 0.00 C ATOM 353 O ASP A 23 9.187 -4.497 -2.638 1.00 0.00 O ATOM 354 CB ASP A 23 12.232 -4.257 -4.122 1.00 0.00 C ATOM 355 CG ASP A 23 12.561 -3.175 -5.153 1.00 0.00 C ATOM 356 OD1 ASP A 23 11.634 -2.553 -5.645 1.00 0.00 O ATOM 357 OD2 ASP A 23 13.734 -2.988 -5.432 1.00 0.00 O ATOM 0 H ASP A 23 11.010 -5.093 -1.472 1.00 0.00 H new ATOM 0 HA ASP A 23 11.615 -2.590 -2.860 1.00 0.00 H new ATOM 0 HB2 ASP A 23 13.151 -4.684 -3.722 1.00 0.00 H new ATOM 0 HB3 ASP A 23 11.682 -5.070 -4.596 1.00 0.00 H new ATOM 362 N ALA A 24 9.433 -3.061 -4.292 1.00 0.00 N ATOM 363 CA ALA A 24 7.983 -3.124 -4.646 1.00 0.00 C ATOM 364 C ALA A 24 7.565 -4.563 -4.976 1.00 0.00 C ATOM 365 O ALA A 24 6.411 -4.926 -4.849 1.00 0.00 O ATOM 366 CB ALA A 24 7.828 -2.231 -5.879 1.00 0.00 C ATOM 0 H ALA A 24 9.992 -2.438 -4.875 1.00 0.00 H new ATOM 0 HA ALA A 24 7.353 -2.795 -3.819 1.00 0.00 H new ATOM 0 HB1 ALA A 24 6.786 -2.228 -6.197 1.00 0.00 H new ATOM 0 HB2 ALA A 24 8.135 -1.214 -5.633 1.00 0.00 H new ATOM 0 HB3 ALA A 24 8.453 -2.613 -6.686 1.00 0.00 H new ATOM 372 N ALA A 25 8.495 -5.379 -5.405 1.00 0.00 N ATOM 373 CA ALA A 25 8.158 -6.795 -5.754 1.00 0.00 C ATOM 374 C ALA A 25 7.588 -7.533 -4.538 1.00 0.00 C ATOM 375 O ALA A 25 6.853 -8.493 -4.678 1.00 0.00 O ATOM 376 CB ALA A 25 9.481 -7.429 -6.189 1.00 0.00 C ATOM 0 H ALA A 25 9.475 -5.126 -5.529 1.00 0.00 H new ATOM 0 HA ALA A 25 7.401 -6.848 -6.537 1.00 0.00 H new ATOM 0 HB1 ALA A 25 9.313 -8.471 -6.461 1.00 0.00 H new ATOM 0 HB2 ALA A 25 9.878 -6.889 -7.049 1.00 0.00 H new ATOM 0 HB3 ALA A 25 10.196 -7.379 -5.368 1.00 0.00 H new ATOM 382 N THR A 26 7.925 -7.100 -3.349 1.00 0.00 N ATOM 383 CA THR A 26 7.408 -7.784 -2.124 1.00 0.00 C ATOM 384 C THR A 26 6.433 -6.876 -1.369 1.00 0.00 C ATOM 385 O THR A 26 5.551 -7.344 -0.673 1.00 0.00 O ATOM 386 CB THR A 26 8.648 -8.062 -1.274 1.00 0.00 C ATOM 387 OG1 THR A 26 9.643 -8.681 -2.078 1.00 0.00 O ATOM 388 CG2 THR A 26 8.277 -8.987 -0.114 1.00 0.00 C ATOM 0 H THR A 26 8.536 -6.302 -3.174 1.00 0.00 H new ATOM 0 HA THR A 26 6.862 -8.696 -2.365 1.00 0.00 H new ATOM 0 HB THR A 26 9.034 -7.123 -0.877 1.00 0.00 H new ATOM 0 HG1 THR A 26 10.439 -8.858 -1.535 1.00 0.00 H new ATOM 0 HG21 THR A 26 9.162 -9.184 0.491 1.00 0.00 H new ATOM 0 HG22 THR A 26 7.515 -8.510 0.502 1.00 0.00 H new ATOM 0 HG23 THR A 26 7.890 -9.927 -0.508 1.00 0.00 H new ATOM 396 N ALA A 27 6.589 -5.584 -1.498 1.00 0.00 N ATOM 397 CA ALA A 27 5.675 -4.638 -0.784 1.00 0.00 C ATOM 398 C ALA A 27 4.227 -4.848 -1.237 1.00 0.00 C ATOM 399 O ALA A 27 3.341 -5.061 -0.430 1.00 0.00 O ATOM 400 CB ALA A 27 6.158 -3.241 -1.174 1.00 0.00 C ATOM 0 H ALA A 27 7.310 -5.141 -2.067 1.00 0.00 H new ATOM 0 HA ALA A 27 5.695 -4.790 0.295 1.00 0.00 H new ATOM 0 HB1 ALA A 27 5.534 -2.491 -0.687 1.00 0.00 H new ATOM 0 HB2 ALA A 27 7.193 -3.112 -0.858 1.00 0.00 H new ATOM 0 HB3 ALA A 27 6.092 -3.122 -2.255 1.00 0.00 H new ATOM 406 N GLU A 28 3.982 -4.783 -2.521 1.00 0.00 N ATOM 407 CA GLU A 28 2.589 -4.973 -3.040 1.00 0.00 C ATOM 408 C GLU A 28 2.030 -6.330 -2.605 1.00 0.00 C ATOM 409 O GLU A 28 0.872 -6.443 -2.265 1.00 0.00 O ATOM 410 CB GLU A 28 2.715 -4.909 -4.564 1.00 0.00 C ATOM 411 CG GLU A 28 1.363 -4.528 -5.172 1.00 0.00 C ATOM 412 CD GLU A 28 1.263 -5.095 -6.590 1.00 0.00 C ATOM 413 OE1 GLU A 28 2.273 -5.107 -7.274 1.00 0.00 O ATOM 414 OE2 GLU A 28 0.178 -5.508 -6.966 1.00 0.00 O ATOM 0 H GLU A 28 4.687 -4.606 -3.236 1.00 0.00 H new ATOM 0 HA GLU A 28 1.907 -4.215 -2.655 1.00 0.00 H new ATOM 0 HB2 GLU A 28 3.472 -4.177 -4.847 1.00 0.00 H new ATOM 0 HB3 GLU A 28 3.042 -5.873 -4.953 1.00 0.00 H new ATOM 0 HG2 GLU A 28 0.553 -4.917 -4.555 1.00 0.00 H new ATOM 0 HG3 GLU A 28 1.255 -3.444 -5.194 1.00 0.00 H new ATOM 421 N LYS A 29 2.840 -7.359 -2.612 1.00 0.00 N ATOM 422 CA LYS A 29 2.344 -8.713 -2.195 1.00 0.00 C ATOM 423 C LYS A 29 1.754 -8.659 -0.782 1.00 0.00 C ATOM 424 O LYS A 29 0.775 -9.318 -0.484 1.00 0.00 O ATOM 425 CB LYS A 29 3.570 -9.622 -2.226 1.00 0.00 C ATOM 426 CG LYS A 29 3.869 -10.030 -3.670 1.00 0.00 C ATOM 427 CD LYS A 29 4.691 -11.320 -3.676 1.00 0.00 C ATOM 428 CE LYS A 29 5.187 -11.605 -5.095 1.00 0.00 C ATOM 429 NZ LYS A 29 4.202 -12.570 -5.659 1.00 0.00 N ATOM 0 H LYS A 29 3.822 -7.324 -2.887 1.00 0.00 H new ATOM 0 HA LYS A 29 1.554 -9.074 -2.854 1.00 0.00 H new ATOM 0 HB2 LYS A 29 4.429 -9.106 -1.798 1.00 0.00 H new ATOM 0 HB3 LYS A 29 3.394 -10.508 -1.616 1.00 0.00 H new ATOM 0 HG2 LYS A 29 2.938 -10.177 -4.218 1.00 0.00 H new ATOM 0 HG3 LYS A 29 4.416 -9.235 -4.178 1.00 0.00 H new ATOM 0 HD2 LYS A 29 5.538 -11.227 -2.996 1.00 0.00 H new ATOM 0 HD3 LYS A 29 4.084 -12.152 -3.318 1.00 0.00 H new ATOM 0 HE2 LYS A 29 5.230 -10.692 -5.689 1.00 0.00 H new ATOM 0 HE3 LYS A 29 6.192 -12.027 -5.085 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 4.474 -12.815 -6.633 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 4.188 -13.432 -5.077 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 3.256 -12.138 -5.662 1.00 0.00 H new ATOM 443 N VAL A 30 2.342 -7.875 0.084 1.00 0.00 N ATOM 444 CA VAL A 30 1.821 -7.767 1.479 1.00 0.00 C ATOM 445 C VAL A 30 0.694 -6.731 1.538 1.00 0.00 C ATOM 446 O VAL A 30 -0.354 -6.977 2.105 1.00 0.00 O ATOM 447 CB VAL A 30 3.024 -7.314 2.315 1.00 0.00 C ATOM 448 CG1 VAL A 30 2.602 -7.118 3.774 1.00 0.00 C ATOM 449 CG2 VAL A 30 4.121 -8.380 2.244 1.00 0.00 C ATOM 0 H VAL A 30 3.163 -7.303 -0.116 1.00 0.00 H new ATOM 0 HA VAL A 30 1.406 -8.706 1.845 1.00 0.00 H new ATOM 0 HB VAL A 30 3.400 -6.370 1.920 1.00 0.00 H new ATOM 0 HG11 VAL A 30 3.462 -6.796 4.361 1.00 0.00 H new ATOM 0 HG12 VAL A 30 1.821 -6.359 3.828 1.00 0.00 H new ATOM 0 HG13 VAL A 30 2.222 -8.059 4.172 1.00 0.00 H new ATOM 0 HG21 VAL A 30 4.978 -8.061 2.837 1.00 0.00 H new ATOM 0 HG22 VAL A 30 3.739 -9.322 2.637 1.00 0.00 H new ATOM 0 HG23 VAL A 30 4.429 -8.517 1.207 1.00 0.00 H new ATOM 459 N PHE A 31 0.906 -5.576 0.960 1.00 0.00 N ATOM 460 CA PHE A 31 -0.152 -4.520 0.985 1.00 0.00 C ATOM 461 C PHE A 31 -1.378 -4.984 0.196 1.00 0.00 C ATOM 462 O PHE A 31 -2.503 -4.718 0.577 1.00 0.00 O ATOM 463 CB PHE A 31 0.482 -3.289 0.331 1.00 0.00 C ATOM 464 CG PHE A 31 1.272 -2.509 1.361 1.00 0.00 C ATOM 465 CD1 PHE A 31 0.683 -2.154 2.583 1.00 0.00 C ATOM 466 CD2 PHE A 31 2.594 -2.137 1.090 1.00 0.00 C ATOM 467 CE1 PHE A 31 1.416 -1.430 3.530 1.00 0.00 C ATOM 468 CE2 PHE A 31 3.326 -1.413 2.039 1.00 0.00 C ATOM 469 CZ PHE A 31 2.738 -1.059 3.258 1.00 0.00 C ATOM 0 H PHE A 31 1.764 -5.318 0.473 1.00 0.00 H new ATOM 0 HA PHE A 31 -0.490 -4.303 1.998 1.00 0.00 H new ATOM 0 HB2 PHE A 31 1.136 -3.596 -0.486 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -0.293 -2.656 -0.102 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -0.337 -2.440 2.793 1.00 0.00 H new ATOM 0 HD2 PHE A 31 3.049 -2.408 0.149 1.00 0.00 H new ATOM 0 HE1 PHE A 31 0.962 -1.157 4.471 1.00 0.00 H new ATOM 0 HE2 PHE A 31 4.346 -1.127 1.830 1.00 0.00 H new ATOM 0 HZ PHE A 31 3.304 -0.500 3.989 1.00 0.00 H new ATOM 479 N LYS A 32 -1.172 -5.684 -0.893 1.00 0.00 N ATOM 480 CA LYS A 32 -2.334 -6.174 -1.696 1.00 0.00 C ATOM 481 C LYS A 32 -3.150 -7.156 -0.852 1.00 0.00 C ATOM 482 O LYS A 32 -4.363 -7.082 -0.797 1.00 0.00 O ATOM 483 CB LYS A 32 -1.727 -6.880 -2.914 1.00 0.00 C ATOM 484 CG LYS A 32 -2.847 -7.397 -3.824 1.00 0.00 C ATOM 485 CD LYS A 32 -2.462 -7.178 -5.290 1.00 0.00 C ATOM 486 CE LYS A 32 -3.606 -7.643 -6.194 1.00 0.00 C ATOM 487 NZ LYS A 32 -3.014 -7.715 -7.560 1.00 0.00 N ATOM 0 H LYS A 32 -0.254 -5.936 -1.259 1.00 0.00 H new ATOM 0 HA LYS A 32 -3.000 -5.368 -2.002 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -1.087 -6.190 -3.465 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -1.097 -7.709 -2.590 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -3.020 -8.457 -3.638 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -3.779 -6.878 -3.601 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -2.250 -6.124 -5.468 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -1.552 -7.730 -5.524 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -3.989 -8.613 -5.878 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -4.442 -6.945 -6.163 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -3.739 -8.027 -8.237 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -2.664 -6.776 -7.837 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -2.225 -8.392 -7.561 1.00 0.00 H new ATOM 501 N GLN A 33 -2.483 -8.061 -0.179 1.00 0.00 N ATOM 502 CA GLN A 33 -3.209 -9.040 0.688 1.00 0.00 C ATOM 503 C GLN A 33 -3.935 -8.294 1.808 1.00 0.00 C ATOM 504 O GLN A 33 -4.965 -8.721 2.293 1.00 0.00 O ATOM 505 CB GLN A 33 -2.127 -9.957 1.259 1.00 0.00 C ATOM 506 CG GLN A 33 -2.766 -11.257 1.751 1.00 0.00 C ATOM 507 CD GLN A 33 -2.951 -12.213 0.571 1.00 0.00 C ATOM 508 OE1 GLN A 33 -2.079 -12.339 -0.266 1.00 0.00 O ATOM 509 NE2 GLN A 33 -4.058 -12.896 0.468 1.00 0.00 N ATOM 0 H GLN A 33 -1.468 -8.164 -0.192 1.00 0.00 H new ATOM 0 HA GLN A 33 -3.960 -9.607 0.138 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -1.379 -10.173 0.496 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -1.610 -9.460 2.080 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -2.137 -11.719 2.512 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -3.729 -11.048 2.218 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -4.790 -12.790 1.171 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -4.192 -13.536 -0.315 1.00 0.00 H new ATOM 518 N TYR A 34 -3.401 -7.173 2.201 1.00 0.00 N ATOM 519 CA TYR A 34 -4.039 -6.356 3.276 1.00 0.00 C ATOM 520 C TYR A 34 -5.300 -5.684 2.708 1.00 0.00 C ATOM 521 O TYR A 34 -6.357 -5.718 3.310 1.00 0.00 O ATOM 522 CB TYR A 34 -2.946 -5.334 3.674 1.00 0.00 C ATOM 523 CG TYR A 34 -3.537 -4.096 4.315 1.00 0.00 C ATOM 524 CD1 TYR A 34 -3.856 -4.097 5.675 1.00 0.00 C ATOM 525 CD2 TYR A 34 -3.759 -2.950 3.542 1.00 0.00 C ATOM 526 CE1 TYR A 34 -4.398 -2.949 6.266 1.00 0.00 C ATOM 527 CE2 TYR A 34 -4.300 -1.803 4.130 1.00 0.00 C ATOM 528 CZ TYR A 34 -4.621 -1.802 5.494 1.00 0.00 C ATOM 529 OH TYR A 34 -5.154 -0.670 6.076 1.00 0.00 O ATOM 0 H TYR A 34 -2.540 -6.781 1.820 1.00 0.00 H new ATOM 0 HA TYR A 34 -4.365 -6.929 4.144 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -2.246 -5.802 4.366 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -2.377 -5.048 2.789 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -3.685 -4.982 6.270 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -3.512 -2.952 2.491 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -4.644 -2.948 7.318 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -4.470 -0.919 3.534 1.00 0.00 H new ATOM 0 HH TYR A 34 -4.887 -0.630 7.018 1.00 0.00 H new ATOM 539 N ALA A 35 -5.187 -5.084 1.552 1.00 0.00 N ATOM 540 CA ALA A 35 -6.370 -4.415 0.931 1.00 0.00 C ATOM 541 C ALA A 35 -7.337 -5.471 0.390 1.00 0.00 C ATOM 542 O ALA A 35 -8.541 -5.305 0.436 1.00 0.00 O ATOM 543 CB ALA A 35 -5.802 -3.571 -0.211 1.00 0.00 C ATOM 0 H ALA A 35 -4.325 -5.028 1.010 1.00 0.00 H new ATOM 0 HA ALA A 35 -6.924 -3.805 1.644 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -6.614 -3.048 -0.716 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -5.096 -2.844 0.190 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -5.290 -4.219 -0.922 1.00 0.00 H new ATOM 549 N ASN A 36 -6.814 -6.557 -0.125 1.00 0.00 N ATOM 550 CA ASN A 36 -7.688 -7.637 -0.677 1.00 0.00 C ATOM 551 C ASN A 36 -8.684 -8.120 0.384 1.00 0.00 C ATOM 552 O ASN A 36 -9.871 -8.212 0.136 1.00 0.00 O ATOM 553 CB ASN A 36 -6.734 -8.770 -1.065 1.00 0.00 C ATOM 554 CG ASN A 36 -6.187 -8.528 -2.476 1.00 0.00 C ATOM 555 OD1 ASN A 36 -6.241 -7.424 -2.982 1.00 0.00 O ATOM 556 ND2 ASN A 36 -5.656 -9.521 -3.135 1.00 0.00 N ATOM 0 H ASN A 36 -5.813 -6.742 -0.187 1.00 0.00 H new ATOM 0 HA ASN A 36 -8.275 -7.287 -1.526 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -5.912 -8.826 -0.351 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -7.256 -9.726 -1.026 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -5.287 -9.371 -4.074 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -5.610 -10.448 -2.711 1.00 0.00 H new ATOM 563 N ASP A 37 -8.203 -8.426 1.562 1.00 0.00 N ATOM 564 CA ASP A 37 -9.115 -8.902 2.648 1.00 0.00 C ATOM 565 C ASP A 37 -10.010 -7.754 3.120 1.00 0.00 C ATOM 566 O ASP A 37 -11.209 -7.908 3.260 1.00 0.00 O ATOM 567 CB ASP A 37 -8.191 -9.362 3.778 1.00 0.00 C ATOM 568 CG ASP A 37 -8.942 -10.334 4.690 1.00 0.00 C ATOM 569 OD1 ASP A 37 -8.960 -11.514 4.379 1.00 0.00 O ATOM 570 OD2 ASP A 37 -9.486 -9.882 5.684 1.00 0.00 O ATOM 0 H ASP A 37 -7.218 -8.367 1.820 1.00 0.00 H new ATOM 0 HA ASP A 37 -9.772 -9.705 2.313 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -7.306 -9.846 3.364 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -7.845 -8.502 4.352 1.00 0.00 H new ATOM 575 N ASN A 38 -9.434 -6.604 3.362 1.00 0.00 N ATOM 576 CA ASN A 38 -10.245 -5.435 3.823 1.00 0.00 C ATOM 577 C ASN A 38 -11.282 -5.064 2.759 1.00 0.00 C ATOM 578 O ASN A 38 -12.422 -4.772 3.066 1.00 0.00 O ATOM 579 CB ASN A 38 -9.242 -4.295 4.011 1.00 0.00 C ATOM 580 CG ASN A 38 -8.503 -4.480 5.338 1.00 0.00 C ATOM 581 OD1 ASN A 38 -9.108 -4.784 6.346 1.00 0.00 O ATOM 582 ND2 ASN A 38 -7.210 -4.307 5.380 1.00 0.00 N ATOM 0 H ASN A 38 -8.435 -6.423 3.260 1.00 0.00 H new ATOM 0 HA ASN A 38 -10.789 -5.650 4.743 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -8.531 -4.282 3.185 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -9.759 -3.336 4.001 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -6.708 -4.427 6.260 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -6.702 -4.052 4.533 1.00 0.00 H new ATOM 589 N GLY A 39 -10.889 -5.076 1.510 1.00 0.00 N ATOM 590 CA GLY A 39 -11.842 -4.728 0.415 1.00 0.00 C ATOM 591 C GLY A 39 -11.491 -3.351 -0.153 1.00 0.00 C ATOM 592 O GLY A 39 -12.341 -2.492 -0.285 1.00 0.00 O ATOM 0 H GLY A 39 -9.946 -5.313 1.202 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -11.797 -5.480 -0.373 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -12.864 -4.726 0.795 1.00 0.00 H new ATOM 596 N ILE A 40 -10.243 -3.138 -0.491 1.00 0.00 N ATOM 597 CA ILE A 40 -9.829 -1.818 -1.054 1.00 0.00 C ATOM 598 C ILE A 40 -9.465 -1.966 -2.536 1.00 0.00 C ATOM 599 O ILE A 40 -8.349 -1.698 -2.940 1.00 0.00 O ATOM 600 CB ILE A 40 -8.613 -1.393 -0.219 1.00 0.00 C ATOM 601 CG1 ILE A 40 -9.059 -1.193 1.235 1.00 0.00 C ATOM 602 CG2 ILE A 40 -8.033 -0.078 -0.762 1.00 0.00 C ATOM 603 CD1 ILE A 40 -7.847 -0.881 2.117 1.00 0.00 C ATOM 0 H ILE A 40 -9.493 -3.823 -0.401 1.00 0.00 H new ATOM 0 HA ILE A 40 -10.624 -1.074 -1.006 1.00 0.00 H new ATOM 0 HB ILE A 40 -7.845 -2.165 -0.274 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -9.781 -0.378 1.294 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -9.561 -2.090 1.597 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -7.171 0.214 -0.162 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -7.724 -0.217 -1.798 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -8.792 0.703 -0.711 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -8.173 -0.741 3.147 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -7.140 -1.709 2.070 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -7.364 0.029 1.762 1.00 0.00 H new ATOM 615 N ASP A 41 -10.406 -2.377 -3.347 1.00 0.00 N ATOM 616 CA ASP A 41 -10.129 -2.528 -4.807 1.00 0.00 C ATOM 617 C ASP A 41 -10.238 -1.160 -5.483 1.00 0.00 C ATOM 618 O ASP A 41 -11.060 -0.947 -6.355 1.00 0.00 O ATOM 619 CB ASP A 41 -11.209 -3.479 -5.324 1.00 0.00 C ATOM 620 CG ASP A 41 -10.898 -3.866 -6.770 1.00 0.00 C ATOM 621 OD1 ASP A 41 -10.040 -4.712 -6.964 1.00 0.00 O ATOM 622 OD2 ASP A 41 -11.523 -3.311 -7.659 1.00 0.00 O ATOM 0 H ASP A 41 -11.356 -2.615 -3.060 1.00 0.00 H new ATOM 0 HA ASP A 41 -9.131 -2.915 -5.012 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -11.253 -4.371 -4.699 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -12.187 -3.001 -5.266 1.00 0.00 H new ATOM 627 N GLY A 42 -9.419 -0.228 -5.070 1.00 0.00 N ATOM 628 CA GLY A 42 -9.464 1.139 -5.659 1.00 0.00 C ATOM 629 C GLY A 42 -8.515 1.225 -6.851 1.00 0.00 C ATOM 630 O GLY A 42 -8.414 0.311 -7.648 1.00 0.00 O ATOM 0 H GLY A 42 -8.715 -0.359 -4.343 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -10.480 1.375 -5.975 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -9.185 1.877 -4.907 1.00 0.00 H new ATOM 634 N GLU A 43 -7.812 2.319 -6.965 1.00 0.00 N ATOM 635 CA GLU A 43 -6.853 2.491 -8.080 1.00 0.00 C ATOM 636 C GLU A 43 -5.447 2.604 -7.506 1.00 0.00 C ATOM 637 O GLU A 43 -5.095 3.593 -6.890 1.00 0.00 O ATOM 638 CB GLU A 43 -7.266 3.784 -8.783 1.00 0.00 C ATOM 639 CG GLU A 43 -8.665 3.616 -9.380 1.00 0.00 C ATOM 640 CD GLU A 43 -9.399 4.957 -9.346 1.00 0.00 C ATOM 641 OE1 GLU A 43 -9.035 5.830 -10.117 1.00 0.00 O ATOM 642 OE2 GLU A 43 -10.313 5.089 -8.548 1.00 0.00 O ATOM 0 H GLU A 43 -7.866 3.108 -6.321 1.00 0.00 H new ATOM 0 HA GLU A 43 -6.859 1.654 -8.778 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -7.258 4.613 -8.076 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -6.551 4.028 -9.568 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -8.593 3.255 -10.406 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -9.225 2.869 -8.817 1.00 0.00 H new ATOM 649 N TRP A 44 -4.660 1.579 -7.669 1.00 0.00 N ATOM 650 CA TRP A 44 -3.292 1.590 -7.099 1.00 0.00 C ATOM 651 C TRP A 44 -2.327 2.431 -7.924 1.00 0.00 C ATOM 652 O TRP A 44 -2.367 2.458 -9.139 1.00 0.00 O ATOM 653 CB TRP A 44 -2.855 0.131 -7.080 1.00 0.00 C ATOM 654 CG TRP A 44 -3.548 -0.544 -5.949 1.00 0.00 C ATOM 655 CD1 TRP A 44 -4.865 -0.851 -5.921 1.00 0.00 C ATOM 656 CD2 TRP A 44 -2.996 -0.977 -4.675 1.00 0.00 C ATOM 657 NE1 TRP A 44 -5.155 -1.451 -4.710 1.00 0.00 N ATOM 658 CE2 TRP A 44 -4.035 -1.550 -3.907 1.00 0.00 C ATOM 659 CE3 TRP A 44 -1.706 -0.930 -4.117 1.00 0.00 C ATOM 660 CZ2 TRP A 44 -3.803 -2.057 -2.631 1.00 0.00 C ATOM 661 CZ3 TRP A 44 -1.469 -1.441 -2.831 1.00 0.00 C ATOM 662 CH2 TRP A 44 -2.517 -2.003 -2.089 1.00 0.00 C ATOM 0 H TRP A 44 -4.910 0.730 -8.176 1.00 0.00 H new ATOM 0 HA TRP A 44 -3.289 2.039 -6.106 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -3.105 -0.354 -8.024 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -1.774 0.059 -6.962 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -5.573 -0.659 -6.714 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -6.082 -1.780 -4.442 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -0.893 -0.498 -4.681 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -4.613 -2.490 -2.063 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -0.475 -1.401 -2.412 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -2.330 -2.394 -1.100 1.00 0.00 H new ATOM 673 N THR A 45 -1.440 3.096 -7.244 1.00 0.00 N ATOM 674 CA THR A 45 -0.418 3.934 -7.917 1.00 0.00 C ATOM 675 C THR A 45 0.787 4.040 -6.990 1.00 0.00 C ATOM 676 O THR A 45 0.650 4.314 -5.812 1.00 0.00 O ATOM 677 CB THR A 45 -1.061 5.302 -8.128 1.00 0.00 C ATOM 678 OG1 THR A 45 -1.820 5.653 -6.980 1.00 0.00 O ATOM 679 CG2 THR A 45 -1.975 5.256 -9.354 1.00 0.00 C ATOM 0 H THR A 45 -1.381 3.093 -6.226 1.00 0.00 H new ATOM 0 HA THR A 45 -0.088 3.520 -8.870 1.00 0.00 H new ATOM 0 HB THR A 45 -0.282 6.047 -8.287 1.00 0.00 H new ATOM 0 HG1 THR A 45 -2.231 6.532 -7.116 1.00 0.00 H new ATOM 0 HG21 THR A 45 -2.433 6.234 -9.503 1.00 0.00 H new ATOM 0 HG22 THR A 45 -1.390 4.992 -10.235 1.00 0.00 H new ATOM 0 HG23 THR A 45 -2.754 4.510 -9.199 1.00 0.00 H new ATOM 687 N TYR A 46 1.957 3.802 -7.503 1.00 0.00 N ATOM 688 CA TYR A 46 3.176 3.859 -6.648 1.00 0.00 C ATOM 689 C TYR A 46 3.956 5.150 -6.933 1.00 0.00 C ATOM 690 O TYR A 46 4.104 5.560 -8.069 1.00 0.00 O ATOM 691 CB TYR A 46 3.966 2.598 -7.049 1.00 0.00 C ATOM 692 CG TYR A 46 5.397 2.651 -6.549 1.00 0.00 C ATOM 693 CD1 TYR A 46 5.717 2.188 -5.266 1.00 0.00 C ATOM 694 CD2 TYR A 46 6.405 3.150 -7.382 1.00 0.00 C ATOM 695 CE1 TYR A 46 7.040 2.225 -4.820 1.00 0.00 C ATOM 696 CE2 TYR A 46 7.729 3.189 -6.934 1.00 0.00 C ATOM 697 CZ TYR A 46 8.047 2.726 -5.654 1.00 0.00 C ATOM 698 OH TYR A 46 9.354 2.761 -5.216 1.00 0.00 O ATOM 0 H TYR A 46 2.125 3.569 -8.482 1.00 0.00 H new ATOM 0 HA TYR A 46 2.964 3.875 -5.579 1.00 0.00 H new ATOM 0 HB2 TYR A 46 3.472 1.715 -6.645 1.00 0.00 H new ATOM 0 HB3 TYR A 46 3.963 2.496 -8.134 1.00 0.00 H new ATOM 0 HD1 TYR A 46 4.941 1.802 -4.622 1.00 0.00 H new ATOM 0 HD2 TYR A 46 6.160 3.505 -8.372 1.00 0.00 H new ATOM 0 HE1 TYR A 46 7.286 1.867 -3.831 1.00 0.00 H new ATOM 0 HE2 TYR A 46 8.506 3.577 -7.577 1.00 0.00 H new ATOM 0 HH TYR A 46 9.925 3.137 -5.919 1.00 0.00 H new ATOM 708 N ASP A 47 4.455 5.784 -5.903 1.00 0.00 N ATOM 709 CA ASP A 47 5.228 7.044 -6.096 1.00 0.00 C ATOM 710 C ASP A 47 6.687 6.829 -5.687 1.00 0.00 C ATOM 711 O ASP A 47 6.986 6.552 -4.539 1.00 0.00 O ATOM 712 CB ASP A 47 4.556 8.066 -5.179 1.00 0.00 C ATOM 713 CG ASP A 47 3.159 8.388 -5.713 1.00 0.00 C ATOM 714 OD1 ASP A 47 2.999 8.416 -6.923 1.00 0.00 O ATOM 715 OD2 ASP A 47 2.271 8.601 -4.904 1.00 0.00 O ATOM 0 H ASP A 47 4.359 5.481 -4.934 1.00 0.00 H new ATOM 0 HA ASP A 47 5.233 7.375 -7.135 1.00 0.00 H new ATOM 0 HB2 ASP A 47 4.488 7.672 -4.165 1.00 0.00 H new ATOM 0 HB3 ASP A 47 5.156 8.975 -5.128 1.00 0.00 H new ATOM 720 N ASP A 48 7.593 6.951 -6.624 1.00 0.00 N ATOM 721 CA ASP A 48 9.040 6.753 -6.309 1.00 0.00 C ATOM 722 C ASP A 48 9.567 7.908 -5.448 1.00 0.00 C ATOM 723 O ASP A 48 10.527 7.757 -4.717 1.00 0.00 O ATOM 724 CB ASP A 48 9.745 6.721 -7.670 1.00 0.00 C ATOM 725 CG ASP A 48 9.509 8.039 -8.416 1.00 0.00 C ATOM 726 OD1 ASP A 48 10.223 8.989 -8.140 1.00 0.00 O ATOM 727 OD2 ASP A 48 8.619 8.073 -9.250 1.00 0.00 O ATOM 0 H ASP A 48 7.392 7.180 -7.597 1.00 0.00 H new ATOM 0 HA ASP A 48 9.214 5.839 -5.741 1.00 0.00 H new ATOM 0 HB2 ASP A 48 10.814 6.559 -7.531 1.00 0.00 H new ATOM 0 HB3 ASP A 48 9.371 5.886 -8.263 1.00 0.00 H new ATOM 732 N ALA A 49 8.946 9.061 -5.532 1.00 0.00 N ATOM 733 CA ALA A 49 9.404 10.237 -4.725 1.00 0.00 C ATOM 734 C ALA A 49 9.527 9.864 -3.242 1.00 0.00 C ATOM 735 O ALA A 49 10.437 10.297 -2.559 1.00 0.00 O ATOM 736 CB ALA A 49 8.324 11.304 -4.918 1.00 0.00 C ATOM 0 H ALA A 49 8.138 9.239 -6.128 1.00 0.00 H new ATOM 0 HA ALA A 49 10.386 10.586 -5.043 1.00 0.00 H new ATOM 0 HB1 ALA A 49 8.591 12.198 -4.355 1.00 0.00 H new ATOM 0 HB2 ALA A 49 8.243 11.553 -5.976 1.00 0.00 H new ATOM 0 HB3 ALA A 49 7.368 10.922 -4.561 1.00 0.00 H new ATOM 742 N THR A 50 8.619 9.063 -2.747 1.00 0.00 N ATOM 743 CA THR A 50 8.677 8.654 -1.310 1.00 0.00 C ATOM 744 C THR A 50 8.242 7.190 -1.137 1.00 0.00 C ATOM 745 O THR A 50 7.994 6.742 -0.034 1.00 0.00 O ATOM 746 CB THR A 50 7.698 9.588 -0.596 1.00 0.00 C ATOM 747 OG1 THR A 50 6.404 9.439 -1.164 1.00 0.00 O ATOM 748 CG2 THR A 50 8.163 11.037 -0.752 1.00 0.00 C ATOM 0 H THR A 50 7.839 8.674 -3.276 1.00 0.00 H new ATOM 0 HA THR A 50 9.688 8.726 -0.909 1.00 0.00 H new ATOM 0 HB THR A 50 7.662 9.334 0.463 1.00 0.00 H new ATOM 0 HG1 THR A 50 5.775 10.035 -0.706 1.00 0.00 H new ATOM 0 HG21 THR A 50 7.464 11.700 -0.243 1.00 0.00 H new ATOM 0 HG22 THR A 50 9.155 11.150 -0.314 1.00 0.00 H new ATOM 0 HG23 THR A 50 8.202 11.295 -1.810 1.00 0.00 H new ATOM 756 N LYS A 51 8.150 6.436 -2.214 1.00 0.00 N ATOM 757 CA LYS A 51 7.732 4.997 -2.112 1.00 0.00 C ATOM 758 C LYS A 51 6.450 4.854 -1.281 1.00 0.00 C ATOM 759 O LYS A 51 6.503 4.705 -0.073 1.00 0.00 O ATOM 760 CB LYS A 51 8.903 4.287 -1.416 1.00 0.00 C ATOM 761 CG LYS A 51 9.492 3.226 -2.350 1.00 0.00 C ATOM 762 CD LYS A 51 10.706 3.805 -3.082 1.00 0.00 C ATOM 763 CE LYS A 51 11.816 4.115 -2.074 1.00 0.00 C ATOM 764 NZ LYS A 51 13.076 3.699 -2.750 1.00 0.00 N ATOM 0 H LYS A 51 8.347 6.758 -3.161 1.00 0.00 H new ATOM 0 HA LYS A 51 7.515 4.571 -3.092 1.00 0.00 H new ATOM 0 HB2 LYS A 51 9.670 5.012 -1.144 1.00 0.00 H new ATOM 0 HB3 LYS A 51 8.561 3.822 -0.491 1.00 0.00 H new ATOM 0 HG2 LYS A 51 9.785 2.346 -1.778 1.00 0.00 H new ATOM 0 HG3 LYS A 51 8.740 2.903 -3.070 1.00 0.00 H new ATOM 0 HD2 LYS A 51 11.066 3.096 -3.827 1.00 0.00 H new ATOM 0 HD3 LYS A 51 10.422 4.712 -3.616 1.00 0.00 H new ATOM 0 HE2 LYS A 51 11.835 5.175 -1.821 1.00 0.00 H new ATOM 0 HE3 LYS A 51 11.668 3.568 -1.143 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 13.884 3.881 -2.121 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 13.032 2.684 -2.973 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 13.194 4.241 -3.630 1.00 0.00 H new ATOM 778 N THR A 52 5.305 4.899 -1.914 1.00 0.00 N ATOM 779 CA THR A 52 4.030 4.767 -1.146 1.00 0.00 C ATOM 780 C THR A 52 2.885 4.291 -2.045 1.00 0.00 C ATOM 781 O THR A 52 2.400 5.026 -2.886 1.00 0.00 O ATOM 782 CB THR A 52 3.745 6.175 -0.620 1.00 0.00 C ATOM 783 OG1 THR A 52 4.863 6.636 0.124 1.00 0.00 O ATOM 784 CG2 THR A 52 2.507 6.149 0.279 1.00 0.00 C ATOM 0 H THR A 52 5.198 5.020 -2.921 1.00 0.00 H new ATOM 0 HA THR A 52 4.115 4.030 -0.347 1.00 0.00 H new ATOM 0 HB THR A 52 3.565 6.846 -1.460 1.00 0.00 H new ATOM 0 HG1 THR A 52 5.384 5.869 0.441 1.00 0.00 H new ATOM 0 HG21 THR A 52 2.307 7.154 0.652 1.00 0.00 H new ATOM 0 HG22 THR A 52 1.649 5.797 -0.294 1.00 0.00 H new ATOM 0 HG23 THR A 52 2.682 5.478 1.120 1.00 0.00 H new ATOM 792 N PHE A 53 2.432 3.074 -1.856 1.00 0.00 N ATOM 793 CA PHE A 53 1.295 2.557 -2.681 1.00 0.00 C ATOM 794 C PHE A 53 0.048 3.389 -2.375 1.00 0.00 C ATOM 795 O PHE A 53 -0.290 3.598 -1.226 1.00 0.00 O ATOM 796 CB PHE A 53 1.090 1.107 -2.234 1.00 0.00 C ATOM 797 CG PHE A 53 2.249 0.257 -2.697 1.00 0.00 C ATOM 798 CD1 PHE A 53 3.378 0.108 -1.883 1.00 0.00 C ATOM 799 CD2 PHE A 53 2.189 -0.390 -3.937 1.00 0.00 C ATOM 800 CE1 PHE A 53 4.449 -0.687 -2.309 1.00 0.00 C ATOM 801 CE2 PHE A 53 3.259 -1.186 -4.364 1.00 0.00 C ATOM 802 CZ PHE A 53 4.388 -1.335 -3.550 1.00 0.00 C ATOM 0 H PHE A 53 2.800 2.418 -1.167 1.00 0.00 H new ATOM 0 HA PHE A 53 1.489 2.616 -3.752 1.00 0.00 H new ATOM 0 HB2 PHE A 53 1.005 1.061 -1.148 1.00 0.00 H new ATOM 0 HB3 PHE A 53 0.157 0.720 -2.644 1.00 0.00 H new ATOM 0 HD1 PHE A 53 3.423 0.606 -0.926 1.00 0.00 H new ATOM 0 HD2 PHE A 53 1.317 -0.275 -4.564 1.00 0.00 H new ATOM 0 HE1 PHE A 53 5.321 -0.801 -1.682 1.00 0.00 H new ATOM 0 HE2 PHE A 53 3.213 -1.685 -5.321 1.00 0.00 H new ATOM 0 HZ PHE A 53 5.213 -1.950 -3.879 1.00 0.00 H new ATOM 812 N THR A 54 -0.620 3.895 -3.380 1.00 0.00 N ATOM 813 CA THR A 54 -1.824 4.745 -3.104 1.00 0.00 C ATOM 814 C THR A 54 -3.114 4.174 -3.719 1.00 0.00 C ATOM 815 O THR A 54 -3.395 4.385 -4.883 1.00 0.00 O ATOM 816 CB THR A 54 -1.488 6.097 -3.739 1.00 0.00 C ATOM 817 OG1 THR A 54 -0.252 6.566 -3.218 1.00 0.00 O ATOM 818 CG2 THR A 54 -2.592 7.108 -3.423 1.00 0.00 C ATOM 0 H THR A 54 -0.392 3.761 -4.365 1.00 0.00 H new ATOM 0 HA THR A 54 -2.021 4.804 -2.034 1.00 0.00 H new ATOM 0 HB THR A 54 -1.410 5.979 -4.820 1.00 0.00 H new ATOM 0 HG1 THR A 54 -0.033 7.431 -3.624 1.00 0.00 H new ATOM 0 HG21 THR A 54 -2.347 8.068 -3.877 1.00 0.00 H new ATOM 0 HG22 THR A 54 -3.540 6.748 -3.823 1.00 0.00 H new ATOM 0 HG23 THR A 54 -2.676 7.229 -2.343 1.00 0.00 H new ATOM 826 N VAL A 55 -3.924 3.492 -2.931 1.00 0.00 N ATOM 827 CA VAL A 55 -5.213 2.965 -3.461 1.00 0.00 C ATOM 828 C VAL A 55 -6.368 3.857 -2.979 1.00 0.00 C ATOM 829 O VAL A 55 -6.210 4.659 -2.076 1.00 0.00 O ATOM 830 CB VAL A 55 -5.376 1.526 -2.935 1.00 0.00 C ATOM 831 CG1 VAL A 55 -5.599 1.521 -1.422 1.00 0.00 C ATOM 832 CG2 VAL A 55 -6.586 0.883 -3.617 1.00 0.00 C ATOM 0 H VAL A 55 -3.741 3.283 -1.950 1.00 0.00 H new ATOM 0 HA VAL A 55 -5.221 2.965 -4.551 1.00 0.00 H new ATOM 0 HB VAL A 55 -4.467 0.967 -3.156 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -5.711 0.494 -1.074 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -4.744 1.980 -0.927 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -6.501 2.085 -1.185 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -6.710 -0.136 -3.252 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -7.481 1.462 -3.390 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -6.429 0.865 -4.695 1.00 0.00 H new ATOM 842 N THR A 56 -7.519 3.712 -3.575 1.00 0.00 N ATOM 843 CA THR A 56 -8.695 4.540 -3.178 1.00 0.00 C ATOM 844 C THR A 56 -9.988 3.893 -3.694 1.00 0.00 C ATOM 845 O THR A 56 -10.210 3.809 -4.888 1.00 0.00 O ATOM 846 CB THR A 56 -8.456 5.883 -3.872 1.00 0.00 C ATOM 847 OG1 THR A 56 -7.261 6.468 -3.375 1.00 0.00 O ATOM 848 CG2 THR A 56 -9.631 6.831 -3.613 1.00 0.00 C ATOM 0 H THR A 56 -7.698 3.048 -4.328 1.00 0.00 H new ATOM 0 HA THR A 56 -8.799 4.641 -2.098 1.00 0.00 H new ATOM 0 HB THR A 56 -8.366 5.714 -4.945 1.00 0.00 H new ATOM 0 HG1 THR A 56 -6.984 6.003 -2.558 1.00 0.00 H new ATOM 0 HG21 THR A 56 -9.448 7.782 -4.112 1.00 0.00 H new ATOM 0 HG22 THR A 56 -10.548 6.388 -4.001 1.00 0.00 H new ATOM 0 HG23 THR A 56 -9.734 6.998 -2.541 1.00 0.00 H new ATOM 856 N GLU A 57 -10.840 3.445 -2.806 1.00 0.00 N ATOM 857 CA GLU A 57 -12.121 2.810 -3.248 1.00 0.00 C ATOM 858 C GLU A 57 -12.965 3.819 -4.033 1.00 0.00 C ATOM 859 O GLU A 57 -14.089 3.485 -4.370 1.00 0.00 O ATOM 860 CB GLU A 57 -12.840 2.401 -1.961 1.00 0.00 C ATOM 861 CG GLU A 57 -12.184 1.144 -1.387 1.00 0.00 C ATOM 862 CD GLU A 57 -12.616 -0.075 -2.205 1.00 0.00 C ATOM 863 OE1 GLU A 57 -12.087 -0.254 -3.289 1.00 0.00 O ATOM 864 OE2 GLU A 57 -13.470 -0.808 -1.732 1.00 0.00 O ATOM 865 OXT GLU A 57 -12.473 4.906 -4.282 1.00 0.00 O ATOM 0 H GLU A 57 -10.705 3.491 -1.796 1.00 0.00 H new ATOM 0 HA GLU A 57 -11.948 1.955 -3.902 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -12.795 3.212 -1.234 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -13.894 2.213 -2.165 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -11.099 1.244 -1.409 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -12.471 1.015 -0.343 1.00 0.00 H new TER 872 GLU A 57