USER MOD reduce.3.24.130724 H: found=0, std=0, add=428, rem=0, adj=17 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 -26:sc= -0.111 USER MOD Set 2.1: A 46 TYR OH : rot -15:sc= -3.16 USER MOD Set 2.2: A 51 LYS NZ :NH3+ -156:sc= 0.507 (180deg=0.377) USER MOD Set 3.1: A 17 THR OG1 : rot -156:sc= -1.5! USER MOD Set 3.2: A 34 TYR OH : rot 30:sc= 0 USER MOD Single : A 1 MET CE :methyl -135:sc= -0.0852 (180deg=-0.698) USER MOD Single : A 1 MET N :NH3+ -106:sc= 0.00678 (180deg=-0.0388) USER MOD Single : A 2 THR OG1 : rot 126:sc= 1.26 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 ASN : amide:sc=-0.00237 X(o=-0.0024,f=-0.14) 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 -130:sc= -0.0167 USER MOD Single : A 26 THR OG1 : rot -169: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= -0.0108 X(o=-0.011,f=-0.011) USER MOD Single : A 36 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 ASN : amide:sc= -3.77! C(o=-3.8!,f=-5.2!) USER MOD Single : A 45 THR OG1 : rot 150:sc= -1.17 USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 THR OG1 : rot -11:sc= -0.441! USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 16.079 -2.690 4.965 1.00 0.00 N ATOM 2 CA MET A 1 14.879 -3.011 4.140 1.00 0.00 C ATOM 3 C MET A 1 14.085 -1.736 3.842 1.00 0.00 C ATOM 4 O MET A 1 13.921 -0.884 4.696 1.00 0.00 O ATOM 5 CB MET A 1 14.052 -3.968 5.000 1.00 0.00 C ATOM 6 CG MET A 1 14.619 -5.384 4.879 1.00 0.00 C ATOM 7 SD MET A 1 13.552 -6.539 5.776 1.00 0.00 S ATOM 8 CE MET A 1 14.000 -6.009 7.447 1.00 0.00 C ATOM 0 H1 MET A 1 16.932 -2.746 4.373 1.00 0.00 H new ATOM 0 H2 MET A 1 15.988 -1.729 5.351 1.00 0.00 H new ATOM 0 H3 MET A 1 16.155 -3.372 5.747 1.00 0.00 H new ATOM 0 HA MET A 1 15.145 -3.452 3.179 1.00 0.00 H new ATOM 0 HB2 MET A 1 14.070 -3.646 6.041 1.00 0.00 H new ATOM 0 HB3 MET A 1 13.010 -3.954 4.680 1.00 0.00 H new ATOM 0 HG2 MET A 1 14.685 -5.673 3.830 1.00 0.00 H new ATOM 0 HG3 MET A 1 15.631 -5.418 5.283 1.00 0.00 H new ATOM 0 HE1 MET A 1 14.174 -6.885 8.072 1.00 0.00 H new ATOM 0 HE2 MET A 1 14.907 -5.406 7.407 1.00 0.00 H new ATOM 0 HE3 MET A 1 13.189 -5.416 7.870 1.00 0.00 H new ATOM 20 N THR A 2 13.594 -1.601 2.636 1.00 0.00 N ATOM 21 CA THR A 2 12.809 -0.380 2.274 1.00 0.00 C ATOM 22 C THR A 2 11.420 -0.435 2.915 1.00 0.00 C ATOM 23 O THR A 2 10.594 -1.254 2.557 1.00 0.00 O ATOM 24 CB THR A 2 12.696 -0.410 0.749 1.00 0.00 C ATOM 25 OG1 THR A 2 13.996 -0.469 0.180 1.00 0.00 O ATOM 26 CG2 THR A 2 11.982 0.854 0.268 1.00 0.00 C ATOM 0 H THR A 2 13.702 -2.283 1.886 1.00 0.00 H new ATOM 0 HA THR A 2 13.288 0.534 2.627 1.00 0.00 H new ATOM 0 HB THR A 2 12.127 -1.287 0.442 1.00 0.00 H new ATOM 0 HG1 THR A 2 14.050 -1.231 -0.434 1.00 0.00 H new ATOM 0 HG21 THR A 2 11.900 0.835 -0.819 1.00 0.00 H new ATOM 0 HG22 THR A 2 10.985 0.898 0.706 1.00 0.00 H new ATOM 0 HG23 THR A 2 12.551 1.732 0.573 1.00 0.00 H new ATOM 34 N THR A 3 11.163 0.430 3.862 1.00 0.00 N ATOM 35 CA THR A 3 9.840 0.439 4.538 1.00 0.00 C ATOM 36 C THR A 3 8.836 1.282 3.746 1.00 0.00 C ATOM 37 O THR A 3 8.767 2.487 3.904 1.00 0.00 O ATOM 38 CB THR A 3 10.099 1.064 5.911 1.00 0.00 C ATOM 39 OG1 THR A 3 11.136 0.346 6.566 1.00 0.00 O ATOM 40 CG2 THR A 3 8.823 1.003 6.751 1.00 0.00 C ATOM 0 H THR A 3 11.821 1.134 4.196 1.00 0.00 H new ATOM 0 HA THR A 3 9.415 -0.562 4.617 1.00 0.00 H new ATOM 0 HB THR A 3 10.398 2.105 5.787 1.00 0.00 H new ATOM 0 HG1 THR A 3 11.305 0.745 7.445 1.00 0.00 H new ATOM 0 HG21 THR A 3 9.009 1.448 7.728 1.00 0.00 H new ATOM 0 HG22 THR A 3 8.029 1.553 6.247 1.00 0.00 H new ATOM 0 HG23 THR A 3 8.520 -0.036 6.878 1.00 0.00 H new ATOM 48 N PHE A 4 8.054 0.658 2.901 1.00 0.00 N ATOM 49 CA PHE A 4 7.046 1.422 2.103 1.00 0.00 C ATOM 50 C PHE A 4 5.836 1.755 2.981 1.00 0.00 C ATOM 51 O PHE A 4 5.761 1.346 4.125 1.00 0.00 O ATOM 52 CB PHE A 4 6.639 0.487 0.962 1.00 0.00 C ATOM 53 CG PHE A 4 7.805 0.277 0.028 1.00 0.00 C ATOM 54 CD1 PHE A 4 8.015 1.156 -1.042 1.00 0.00 C ATOM 55 CD2 PHE A 4 8.672 -0.803 0.228 1.00 0.00 C ATOM 56 CE1 PHE A 4 9.093 0.955 -1.911 1.00 0.00 C ATOM 57 CE2 PHE A 4 9.750 -1.005 -0.642 1.00 0.00 C ATOM 58 CZ PHE A 4 9.961 -0.126 -1.711 1.00 0.00 C ATOM 0 H PHE A 4 8.070 -0.347 2.729 1.00 0.00 H new ATOM 0 HA PHE A 4 7.444 2.364 1.727 1.00 0.00 H new ATOM 0 HB2 PHE A 4 6.308 -0.470 1.365 1.00 0.00 H new ATOM 0 HB3 PHE A 4 5.796 0.911 0.416 1.00 0.00 H new ATOM 0 HD1 PHE A 4 7.345 1.989 -1.196 1.00 0.00 H new ATOM 0 HD2 PHE A 4 8.510 -1.480 1.053 1.00 0.00 H new ATOM 0 HE1 PHE A 4 9.256 1.633 -2.736 1.00 0.00 H new ATOM 0 HE2 PHE A 4 10.419 -1.839 -0.489 1.00 0.00 H new ATOM 0 HZ PHE A 4 10.793 -0.281 -2.382 1.00 0.00 H new ATOM 68 N LYS A 5 4.891 2.493 2.455 1.00 0.00 N ATOM 69 CA LYS A 5 3.683 2.854 3.260 1.00 0.00 C ATOM 70 C LYS A 5 2.433 2.852 2.376 1.00 0.00 C ATOM 71 O LYS A 5 2.378 3.525 1.364 1.00 0.00 O ATOM 72 CB LYS A 5 3.965 4.263 3.783 1.00 0.00 C ATOM 73 CG LYS A 5 4.527 4.182 5.204 1.00 0.00 C ATOM 74 CD LYS A 5 5.461 5.368 5.452 1.00 0.00 C ATOM 75 CE LYS A 5 5.377 5.789 6.922 1.00 0.00 C ATOM 76 NZ LYS A 5 6.459 6.798 7.094 1.00 0.00 N ATOM 0 H LYS A 5 4.903 2.861 1.504 1.00 0.00 H new ATOM 0 HA LYS A 5 3.500 2.145 4.068 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.675 4.769 3.129 1.00 0.00 H new ATOM 0 HB3 LYS A 5 3.049 4.854 3.777 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.713 4.189 5.929 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.067 3.245 5.340 1.00 0.00 H new ATOM 0 HD2 LYS A 5 6.486 5.096 5.199 1.00 0.00 H new ATOM 0 HD3 LYS A 5 5.184 6.203 4.808 1.00 0.00 H new ATOM 0 HE2 LYS A 5 4.401 6.213 7.156 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.522 4.937 7.586 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 6.466 7.135 8.078 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 7.377 6.364 6.870 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 6.290 7.600 6.454 1.00 0.00 H new ATOM 90 N LEU A 6 1.427 2.102 2.754 1.00 0.00 N ATOM 91 CA LEU A 6 0.175 2.058 1.941 1.00 0.00 C ATOM 92 C LEU A 6 -0.925 2.883 2.618 1.00 0.00 C ATOM 93 O LEU A 6 -1.346 2.581 3.719 1.00 0.00 O ATOM 94 CB LEU A 6 -0.221 0.576 1.880 1.00 0.00 C ATOM 95 CG LEU A 6 -1.563 0.420 1.145 1.00 0.00 C ATOM 96 CD1 LEU A 6 -1.390 0.798 -0.327 1.00 0.00 C ATOM 97 CD2 LEU A 6 -2.042 -1.030 1.249 1.00 0.00 C ATOM 0 H LEU A 6 1.420 1.519 3.591 1.00 0.00 H new ATOM 0 HA LEU A 6 0.320 2.476 0.945 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.553 0.005 1.367 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -0.300 0.170 2.889 1.00 0.00 H new ATOM 0 HG LEU A 6 -2.302 1.078 1.603 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -2.342 0.687 -0.846 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -1.056 1.833 -0.400 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.648 0.144 -0.786 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -2.993 -1.137 0.727 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -1.303 -1.691 0.796 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.172 -1.296 2.298 1.00 0.00 H new ATOM 109 N ILE A 7 -1.406 3.904 1.956 1.00 0.00 N ATOM 110 CA ILE A 7 -2.497 4.728 2.550 1.00 0.00 C ATOM 111 C ILE A 7 -3.778 3.878 2.594 1.00 0.00 C ATOM 112 O ILE A 7 -3.815 2.793 2.041 1.00 0.00 O ATOM 113 CB ILE A 7 -2.613 5.970 1.627 1.00 0.00 C ATOM 114 CG1 ILE A 7 -3.053 7.175 2.456 1.00 0.00 C ATOM 115 CG2 ILE A 7 -3.615 5.752 0.481 1.00 0.00 C ATOM 116 CD1 ILE A 7 -1.846 7.748 3.200 1.00 0.00 C ATOM 0 H ILE A 7 -1.090 4.201 1.033 1.00 0.00 H new ATOM 0 HA ILE A 7 -2.310 5.052 3.574 1.00 0.00 H new ATOM 0 HB ILE A 7 -1.633 6.144 1.182 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.490 7.936 1.809 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -3.825 6.879 3.166 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -3.661 6.648 -0.137 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -3.293 4.907 -0.128 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -4.602 5.545 0.895 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -2.158 8.608 3.792 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -1.429 6.986 3.859 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -1.089 8.059 2.480 1.00 0.00 H new ATOM 128 N ILE A 8 -4.815 4.346 3.239 1.00 0.00 N ATOM 129 CA ILE A 8 -6.070 3.538 3.300 1.00 0.00 C ATOM 130 C ILE A 8 -7.283 4.399 2.938 1.00 0.00 C ATOM 131 O ILE A 8 -8.064 4.773 3.792 1.00 0.00 O ATOM 132 CB ILE A 8 -6.161 3.043 4.749 1.00 0.00 C ATOM 133 CG1 ILE A 8 -4.914 2.221 5.092 1.00 0.00 C ATOM 134 CG2 ILE A 8 -7.403 2.163 4.918 1.00 0.00 C ATOM 135 CD1 ILE A 8 -4.925 1.876 6.583 1.00 0.00 C ATOM 0 H ILE A 8 -4.848 5.244 3.722 1.00 0.00 H new ATOM 0 HA ILE A 8 -6.058 2.710 2.592 1.00 0.00 H new ATOM 0 HB ILE A 8 -6.229 3.903 5.415 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -4.892 1.308 4.497 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -4.014 2.785 4.845 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -7.464 1.814 5.949 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -8.295 2.742 4.678 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -7.336 1.306 4.248 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -4.038 1.291 6.828 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -4.927 2.795 7.169 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -5.818 1.296 6.816 1.00 0.00 H new ATOM 147 N ASN A 9 -7.456 4.700 1.675 1.00 0.00 N ATOM 148 CA ASN A 9 -8.634 5.517 1.257 1.00 0.00 C ATOM 149 C ASN A 9 -9.728 4.580 0.747 1.00 0.00 C ATOM 150 O ASN A 9 -10.324 4.799 -0.290 1.00 0.00 O ATOM 151 CB ASN A 9 -8.124 6.436 0.140 1.00 0.00 C ATOM 152 CG ASN A 9 -8.129 7.889 0.625 1.00 0.00 C ATOM 153 OD1 ASN A 9 -9.142 8.388 1.074 1.00 0.00 O ATOM 154 ND2 ASN A 9 -7.032 8.592 0.554 1.00 0.00 N ATOM 0 H ASN A 9 -6.834 4.416 0.918 1.00 0.00 H new ATOM 0 HA ASN A 9 -9.057 6.103 2.073 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -7.116 6.144 -0.153 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -8.754 6.335 -0.744 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -7.025 9.560 0.875 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -6.182 8.173 0.177 1.00 0.00 H new ATOM 161 N GLY A 10 -9.980 3.528 1.479 1.00 0.00 N ATOM 162 CA GLY A 10 -11.020 2.544 1.067 1.00 0.00 C ATOM 163 C GLY A 10 -12.279 2.737 1.908 1.00 0.00 C ATOM 164 O GLY A 10 -12.254 3.374 2.944 1.00 0.00 O ATOM 0 H GLY A 10 -9.504 3.307 2.354 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -11.255 2.671 0.010 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -10.642 1.529 1.190 1.00 0.00 H new ATOM 168 N LYS A 11 -13.375 2.173 1.473 1.00 0.00 N ATOM 169 CA LYS A 11 -14.644 2.298 2.246 1.00 0.00 C ATOM 170 C LYS A 11 -14.683 1.267 3.388 1.00 0.00 C ATOM 171 O LYS A 11 -15.651 1.190 4.121 1.00 0.00 O ATOM 172 CB LYS A 11 -15.752 2.015 1.231 1.00 0.00 C ATOM 173 CG LYS A 11 -17.105 2.420 1.820 1.00 0.00 C ATOM 174 CD LYS A 11 -18.220 2.062 0.835 1.00 0.00 C ATOM 175 CE LYS A 11 -18.723 0.646 1.126 1.00 0.00 C ATOM 176 NZ LYS A 11 -20.194 0.706 0.902 1.00 0.00 N ATOM 0 H LYS A 11 -13.445 1.630 0.613 1.00 0.00 H new ATOM 0 HA LYS A 11 -14.750 3.280 2.707 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -15.565 2.568 0.310 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -15.759 0.956 0.972 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -17.267 1.910 2.770 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -17.118 3.490 2.026 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -19.039 2.775 0.922 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -17.850 2.125 -0.188 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -18.253 -0.083 0.466 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -18.491 0.347 2.148 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -20.611 -0.230 1.082 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -20.615 1.403 1.548 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -20.384 0.986 -0.081 1.00 0.00 H new ATOM 190 N THR A 12 -13.642 0.476 3.547 1.00 0.00 N ATOM 191 CA THR A 12 -13.633 -0.540 4.639 1.00 0.00 C ATOM 192 C THR A 12 -12.653 -0.124 5.738 1.00 0.00 C ATOM 193 O THR A 12 -12.854 -0.422 6.901 1.00 0.00 O ATOM 194 CB THR A 12 -13.169 -1.835 3.971 1.00 0.00 C ATOM 195 OG1 THR A 12 -14.025 -2.133 2.877 1.00 0.00 O ATOM 196 CG2 THR A 12 -13.214 -2.980 4.985 1.00 0.00 C ATOM 0 H THR A 12 -12.804 0.495 2.966 1.00 0.00 H new ATOM 0 HA THR A 12 -14.610 -0.651 5.109 1.00 0.00 H new ATOM 0 HB THR A 12 -12.147 -1.713 3.611 1.00 0.00 H new ATOM 0 HG1 THR A 12 -13.729 -2.962 2.446 1.00 0.00 H new ATOM 0 HG21 THR A 12 -12.883 -3.902 4.507 1.00 0.00 H new ATOM 0 HG22 THR A 12 -12.557 -2.750 5.823 1.00 0.00 H new ATOM 0 HG23 THR A 12 -14.234 -3.105 5.348 1.00 0.00 H new ATOM 204 N LEU A 13 -11.593 0.560 5.380 1.00 0.00 N ATOM 205 CA LEU A 13 -10.599 0.990 6.410 1.00 0.00 C ATOM 206 C LEU A 13 -10.149 2.431 6.156 1.00 0.00 C ATOM 207 O LEU A 13 -10.422 3.004 5.118 1.00 0.00 O ATOM 208 CB LEU A 13 -9.425 0.023 6.256 1.00 0.00 C ATOM 209 CG LEU A 13 -9.798 -1.330 6.863 1.00 0.00 C ATOM 210 CD1 LEU A 13 -8.788 -2.388 6.416 1.00 0.00 C ATOM 211 CD2 LEU A 13 -9.783 -1.225 8.391 1.00 0.00 C ATOM 0 H LEU A 13 -11.375 0.838 4.423 1.00 0.00 H new ATOM 0 HA LEU A 13 -11.017 0.968 7.416 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -9.173 -0.096 5.202 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -8.541 0.425 6.751 1.00 0.00 H new ATOM 0 HG LEU A 13 -10.795 -1.615 6.527 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -9.055 -3.352 6.849 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -8.798 -2.464 5.329 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -7.791 -2.103 6.751 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -10.049 -2.189 8.825 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -8.786 -0.939 8.726 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -10.503 -0.472 8.711 1.00 0.00 H new ATOM 223 N LYS A 14 -9.460 3.016 7.103 1.00 0.00 N ATOM 224 CA LYS A 14 -8.984 4.422 6.936 1.00 0.00 C ATOM 225 C LYS A 14 -7.745 4.663 7.805 1.00 0.00 C ATOM 226 O LYS A 14 -7.711 4.294 8.964 1.00 0.00 O ATOM 227 CB LYS A 14 -10.155 5.300 7.403 1.00 0.00 C ATOM 228 CG LYS A 14 -10.594 6.227 6.266 1.00 0.00 C ATOM 229 CD LYS A 14 -11.236 7.486 6.851 1.00 0.00 C ATOM 230 CE LYS A 14 -11.145 8.626 5.834 1.00 0.00 C ATOM 231 NZ LYS A 14 -12.174 9.611 6.267 1.00 0.00 N ATOM 0 H LYS A 14 -9.206 2.578 7.988 1.00 0.00 H new ATOM 0 HA LYS A 14 -8.699 4.644 5.908 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -10.990 4.673 7.716 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -9.857 5.889 8.270 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.736 6.496 5.651 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -11.303 5.713 5.617 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -12.279 7.292 7.103 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -10.732 7.768 7.775 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -10.150 9.071 5.828 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -11.341 8.269 4.823 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -12.172 10.423 5.617 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -13.112 9.161 6.256 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -11.958 9.938 7.230 1.00 0.00 H new ATOM 245 N GLY A 15 -6.729 5.280 7.253 1.00 0.00 N ATOM 246 CA GLY A 15 -5.493 5.549 8.042 1.00 0.00 C ATOM 247 C GLY A 15 -4.262 5.234 7.191 1.00 0.00 C ATOM 248 O GLY A 15 -4.246 5.465 5.997 1.00 0.00 O ATOM 0 H GLY A 15 -6.705 5.609 6.288 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -5.471 6.592 8.359 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -5.487 4.941 8.947 1.00 0.00 H new ATOM 252 N GLU A 16 -3.229 4.710 7.801 1.00 0.00 N ATOM 253 CA GLU A 16 -1.990 4.378 7.039 1.00 0.00 C ATOM 254 C GLU A 16 -1.468 2.999 7.449 1.00 0.00 C ATOM 255 O GLU A 16 -1.807 2.484 8.498 1.00 0.00 O ATOM 256 CB GLU A 16 -0.986 5.465 7.422 1.00 0.00 C ATOM 257 CG GLU A 16 -1.420 6.799 6.810 1.00 0.00 C ATOM 258 CD GLU A 16 -0.186 7.662 6.541 1.00 0.00 C ATOM 259 OE1 GLU A 16 0.468 8.040 7.498 1.00 0.00 O ATOM 260 OE2 GLU A 16 0.083 7.930 5.381 1.00 0.00 O ATOM 0 H GLU A 16 -3.192 4.498 8.798 1.00 0.00 H new ATOM 0 HA GLU A 16 -2.165 4.344 5.964 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -0.925 5.553 8.507 1.00 0.00 H new ATOM 0 HB3 GLU A 16 0.009 5.197 7.068 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -1.965 6.625 5.882 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -2.099 7.318 7.486 1.00 0.00 H new ATOM 267 N THR A 17 -0.645 2.400 6.627 1.00 0.00 N ATOM 268 CA THR A 17 -0.092 1.053 6.957 1.00 0.00 C ATOM 269 C THR A 17 1.409 1.012 6.657 1.00 0.00 C ATOM 270 O THR A 17 1.915 1.802 5.882 1.00 0.00 O ATOM 271 CB THR A 17 -0.850 0.083 6.050 1.00 0.00 C ATOM 272 OG1 THR A 17 -2.244 0.345 6.141 1.00 0.00 O ATOM 273 CG2 THR A 17 -0.569 -1.354 6.489 1.00 0.00 C ATOM 0 H THR A 17 -0.331 2.788 5.738 1.00 0.00 H new ATOM 0 HA THR A 17 -0.211 0.801 8.011 1.00 0.00 H new ATOM 0 HB THR A 17 -0.521 0.215 5.019 1.00 0.00 H new ATOM 0 HG1 THR A 17 -2.745 -0.462 5.899 1.00 0.00 H new ATOM 0 HG21 THR A 17 -1.110 -2.045 5.842 1.00 0.00 H new ATOM 0 HG22 THR A 17 0.500 -1.553 6.419 1.00 0.00 H new ATOM 0 HG23 THR A 17 -0.897 -1.490 7.520 1.00 0.00 H new ATOM 281 N THR A 18 2.121 0.097 7.266 1.00 0.00 N ATOM 282 CA THR A 18 3.592 0.001 7.022 1.00 0.00 C ATOM 283 C THR A 18 4.037 -1.464 7.008 1.00 0.00 C ATOM 284 O THR A 18 3.410 -2.317 7.606 1.00 0.00 O ATOM 285 CB THR A 18 4.237 0.745 8.193 1.00 0.00 C ATOM 286 OG1 THR A 18 3.664 0.292 9.412 1.00 0.00 O ATOM 287 CG2 THR A 18 3.997 2.247 8.041 1.00 0.00 C ATOM 0 H THR A 18 1.746 -0.588 7.922 1.00 0.00 H new ATOM 0 HA THR A 18 3.877 0.426 6.060 1.00 0.00 H new ATOM 0 HB THR A 18 5.310 0.551 8.201 1.00 0.00 H new ATOM 0 HG1 THR A 18 4.077 0.766 10.164 1.00 0.00 H new ATOM 0 HG21 THR A 18 4.457 2.775 8.876 1.00 0.00 H new ATOM 0 HG22 THR A 18 4.437 2.593 7.106 1.00 0.00 H new ATOM 0 HG23 THR A 18 2.925 2.445 8.033 1.00 0.00 H new ATOM 295 N THR A 19 5.118 -1.756 6.330 1.00 0.00 N ATOM 296 CA THR A 19 5.617 -3.163 6.271 1.00 0.00 C ATOM 297 C THR A 19 7.099 -3.184 5.876 1.00 0.00 C ATOM 298 O THR A 19 7.611 -2.236 5.310 1.00 0.00 O ATOM 299 CB THR A 19 4.758 -3.852 5.203 1.00 0.00 C ATOM 300 OG1 THR A 19 5.167 -5.206 5.074 1.00 0.00 O ATOM 301 CG2 THR A 19 4.917 -3.141 3.855 1.00 0.00 C ATOM 0 H THR A 19 5.678 -1.078 5.813 1.00 0.00 H new ATOM 0 HA THR A 19 5.541 -3.668 7.234 1.00 0.00 H new ATOM 0 HB THR A 19 3.712 -3.808 5.505 1.00 0.00 H new ATOM 0 HG1 THR A 19 5.314 -5.414 4.128 1.00 0.00 H new ATOM 0 HG21 THR A 19 4.302 -3.640 3.106 1.00 0.00 H new ATOM 0 HG22 THR A 19 4.600 -2.103 3.952 1.00 0.00 H new ATOM 0 HG23 THR A 19 5.962 -3.174 3.547 1.00 0.00 H new ATOM 309 N GLU A 20 7.786 -4.259 6.170 1.00 0.00 N ATOM 310 CA GLU A 20 9.235 -4.349 5.814 1.00 0.00 C ATOM 311 C GLU A 20 9.403 -5.024 4.449 1.00 0.00 C ATOM 312 O GLU A 20 8.989 -6.151 4.251 1.00 0.00 O ATOM 313 CB GLU A 20 9.863 -5.205 6.915 1.00 0.00 C ATOM 314 CG GLU A 20 10.289 -4.310 8.082 1.00 0.00 C ATOM 315 CD GLU A 20 10.099 -5.064 9.400 1.00 0.00 C ATOM 316 OE1 GLU A 20 11.010 -5.777 9.787 1.00 0.00 O ATOM 317 OE2 GLU A 20 9.047 -4.916 9.998 1.00 0.00 O ATOM 0 H GLU A 20 7.405 -5.079 6.642 1.00 0.00 H new ATOM 0 HA GLU A 20 9.704 -3.368 5.744 1.00 0.00 H new ATOM 0 HB2 GLU A 20 9.149 -5.953 7.259 1.00 0.00 H new ATOM 0 HB3 GLU A 20 10.726 -5.744 6.523 1.00 0.00 H new ATOM 0 HG2 GLU A 20 11.332 -4.016 7.966 1.00 0.00 H new ATOM 0 HG3 GLU A 20 9.698 -3.394 8.086 1.00 0.00 H new ATOM 324 N ALA A 21 10.010 -4.342 3.511 1.00 0.00 N ATOM 325 CA ALA A 21 10.212 -4.937 2.156 1.00 0.00 C ATOM 326 C ALA A 21 11.520 -4.427 1.545 1.00 0.00 C ATOM 327 O ALA A 21 11.851 -3.261 1.651 1.00 0.00 O ATOM 328 CB ALA A 21 9.015 -4.463 1.331 1.00 0.00 C ATOM 0 H ALA A 21 10.375 -3.397 3.626 1.00 0.00 H new ATOM 0 HA ALA A 21 10.279 -6.024 2.189 1.00 0.00 H new ATOM 0 HB1 ALA A 21 9.091 -4.860 0.319 1.00 0.00 H new ATOM 0 HB2 ALA A 21 8.093 -4.817 1.791 1.00 0.00 H new ATOM 0 HB3 ALA A 21 9.007 -3.374 1.294 1.00 0.00 H new ATOM 334 N VAL A 22 12.266 -5.295 0.909 1.00 0.00 N ATOM 335 CA VAL A 22 13.556 -4.877 0.289 1.00 0.00 C ATOM 336 C VAL A 22 13.318 -3.777 -0.753 1.00 0.00 C ATOM 337 O VAL A 22 14.146 -2.907 -0.948 1.00 0.00 O ATOM 338 CB VAL A 22 14.109 -6.146 -0.372 1.00 0.00 C ATOM 339 CG1 VAL A 22 14.333 -7.223 0.692 1.00 0.00 C ATOM 340 CG2 VAL A 22 13.122 -6.670 -1.424 1.00 0.00 C ATOM 0 H VAL A 22 12.033 -6.281 0.793 1.00 0.00 H new ATOM 0 HA VAL A 22 14.251 -4.466 1.021 1.00 0.00 H new ATOM 0 HB VAL A 22 15.055 -5.906 -0.858 1.00 0.00 H new ATOM 0 HG11 VAL A 22 14.726 -8.124 0.221 1.00 0.00 H new ATOM 0 HG12 VAL A 22 15.046 -6.860 1.432 1.00 0.00 H new ATOM 0 HG13 VAL A 22 13.387 -7.453 1.182 1.00 0.00 H new ATOM 0 HG21 VAL A 22 13.526 -7.571 -1.886 1.00 0.00 H new ATOM 0 HG22 VAL A 22 12.171 -6.903 -0.946 1.00 0.00 H new ATOM 0 HG23 VAL A 22 12.967 -5.909 -2.189 1.00 0.00 H new ATOM 350 N ASP A 23 12.191 -3.813 -1.419 1.00 0.00 N ATOM 351 CA ASP A 23 11.888 -2.771 -2.451 1.00 0.00 C ATOM 352 C ASP A 23 10.436 -2.897 -2.924 1.00 0.00 C ATOM 353 O ASP A 23 9.688 -3.730 -2.447 1.00 0.00 O ATOM 354 CB ASP A 23 12.865 -3.034 -3.608 1.00 0.00 C ATOM 355 CG ASP A 23 12.755 -4.488 -4.093 1.00 0.00 C ATOM 356 OD1 ASP A 23 11.710 -5.087 -3.899 1.00 0.00 O ATOM 357 OD2 ASP A 23 13.723 -4.976 -4.651 1.00 0.00 O ATOM 0 H ASP A 23 11.466 -4.519 -1.293 1.00 0.00 H new ATOM 0 HA ASP A 23 12.005 -1.762 -2.055 1.00 0.00 H new ATOM 0 HB2 ASP A 23 12.652 -2.353 -4.432 1.00 0.00 H new ATOM 0 HB3 ASP A 23 13.885 -2.830 -3.282 1.00 0.00 H new ATOM 362 N ALA A 24 10.033 -2.070 -3.858 1.00 0.00 N ATOM 363 CA ALA A 24 8.628 -2.124 -4.370 1.00 0.00 C ATOM 364 C ALA A 24 8.277 -3.534 -4.862 1.00 0.00 C ATOM 365 O ALA A 24 7.123 -3.920 -4.886 1.00 0.00 O ATOM 366 CB ALA A 24 8.585 -1.130 -5.533 1.00 0.00 C ATOM 0 H ALA A 24 10.620 -1.356 -4.290 1.00 0.00 H new ATOM 0 HA ALA A 24 7.908 -1.877 -3.590 1.00 0.00 H new ATOM 0 HB1 ALA A 24 7.583 -1.114 -5.961 1.00 0.00 H new ATOM 0 HB2 ALA A 24 8.841 -0.134 -5.170 1.00 0.00 H new ATOM 0 HB3 ALA A 24 9.301 -1.433 -6.297 1.00 0.00 H new ATOM 372 N ALA A 25 9.264 -4.302 -5.254 1.00 0.00 N ATOM 373 CA ALA A 25 8.991 -5.689 -5.747 1.00 0.00 C ATOM 374 C ALA A 25 8.294 -6.514 -4.660 1.00 0.00 C ATOM 375 O ALA A 25 7.572 -7.450 -4.949 1.00 0.00 O ATOM 376 CB ALA A 25 10.365 -6.282 -6.067 1.00 0.00 C ATOM 0 H ALA A 25 10.247 -4.029 -5.254 1.00 0.00 H new ATOM 0 HA ALA A 25 8.335 -5.690 -6.617 1.00 0.00 H new ATOM 0 HB1 ALA A 25 10.245 -7.301 -6.435 1.00 0.00 H new ATOM 0 HB2 ALA A 25 10.854 -5.676 -6.830 1.00 0.00 H new ATOM 0 HB3 ALA A 25 10.976 -6.292 -5.164 1.00 0.00 H new ATOM 382 N THR A 26 8.508 -6.174 -3.414 1.00 0.00 N ATOM 383 CA THR A 26 7.864 -6.935 -2.302 1.00 0.00 C ATOM 384 C THR A 26 6.855 -6.051 -1.558 1.00 0.00 C ATOM 385 O THR A 26 5.915 -6.541 -0.961 1.00 0.00 O ATOM 386 CB THR A 26 9.017 -7.329 -1.379 1.00 0.00 C ATOM 387 OG1 THR A 26 10.026 -7.983 -2.137 1.00 0.00 O ATOM 388 CG2 THR A 26 8.503 -8.271 -0.290 1.00 0.00 C ATOM 0 H THR A 26 9.103 -5.400 -3.119 1.00 0.00 H new ATOM 0 HA THR A 26 7.311 -7.802 -2.663 1.00 0.00 H new ATOM 0 HB THR A 26 9.433 -6.435 -0.915 1.00 0.00 H new ATOM 0 HG1 THR A 26 10.680 -8.388 -1.530 1.00 0.00 H new ATOM 0 HG21 THR A 26 9.326 -8.551 0.367 1.00 0.00 H new ATOM 0 HG22 THR A 26 7.730 -7.768 0.291 1.00 0.00 H new ATOM 0 HG23 THR A 26 8.086 -9.166 -0.751 1.00 0.00 H new ATOM 396 N ALA A 27 7.043 -4.754 -1.590 1.00 0.00 N ATOM 397 CA ALA A 27 6.095 -3.833 -0.882 1.00 0.00 C ATOM 398 C ALA A 27 4.668 -4.028 -1.407 1.00 0.00 C ATOM 399 O ALA A 27 3.771 -4.390 -0.670 1.00 0.00 O ATOM 400 CB ALA A 27 6.590 -2.420 -1.201 1.00 0.00 C ATOM 0 H ALA A 27 7.812 -4.292 -2.076 1.00 0.00 H new ATOM 0 HA ALA A 27 6.069 -4.023 0.191 1.00 0.00 H new ATOM 0 HB1 ALA A 27 5.943 -1.690 -0.715 1.00 0.00 H new ATOM 0 HB2 ALA A 27 7.610 -2.301 -0.836 1.00 0.00 H new ATOM 0 HB3 ALA A 27 6.570 -2.262 -2.279 1.00 0.00 H new ATOM 406 N GLU A 28 4.459 -3.793 -2.678 1.00 0.00 N ATOM 407 CA GLU A 28 3.092 -3.965 -3.265 1.00 0.00 C ATOM 408 C GLU A 28 2.618 -5.409 -3.090 1.00 0.00 C ATOM 409 O GLU A 28 1.453 -5.658 -2.865 1.00 0.00 O ATOM 410 CB GLU A 28 3.247 -3.627 -4.750 1.00 0.00 C ATOM 411 CG GLU A 28 1.865 -3.503 -5.394 1.00 0.00 C ATOM 412 CD GLU A 28 2.009 -2.928 -6.804 1.00 0.00 C ATOM 413 OE1 GLU A 28 2.038 -1.715 -6.928 1.00 0.00 O ATOM 414 OE2 GLU A 28 2.087 -3.712 -7.737 1.00 0.00 O ATOM 0 H GLU A 28 5.176 -3.489 -3.337 1.00 0.00 H new ATOM 0 HA GLU A 28 2.354 -3.327 -2.779 1.00 0.00 H new ATOM 0 HB2 GLU A 28 3.798 -2.694 -4.865 1.00 0.00 H new ATOM 0 HB3 GLU A 28 3.825 -4.403 -5.252 1.00 0.00 H new ATOM 0 HG2 GLU A 28 1.382 -4.480 -5.436 1.00 0.00 H new ATOM 0 HG3 GLU A 28 1.227 -2.858 -4.790 1.00 0.00 H new ATOM 421 N LYS A 29 3.514 -6.361 -3.184 1.00 0.00 N ATOM 422 CA LYS A 29 3.109 -7.795 -3.017 1.00 0.00 C ATOM 423 C LYS A 29 2.447 -8.002 -1.650 1.00 0.00 C ATOM 424 O LYS A 29 1.480 -8.731 -1.524 1.00 0.00 O ATOM 425 CB LYS A 29 4.410 -8.596 -3.113 1.00 0.00 C ATOM 426 CG LYS A 29 4.086 -10.087 -3.233 1.00 0.00 C ATOM 427 CD LYS A 29 5.376 -10.872 -3.483 1.00 0.00 C ATOM 428 CE LYS A 29 5.058 -12.136 -4.286 1.00 0.00 C ATOM 429 NZ LYS A 29 6.369 -12.582 -4.835 1.00 0.00 N ATOM 0 H LYS A 29 4.506 -6.210 -3.369 1.00 0.00 H new ATOM 0 HA LYS A 29 2.386 -8.108 -3.771 1.00 0.00 H new ATOM 0 HB2 LYS A 29 4.988 -8.268 -3.977 1.00 0.00 H new ATOM 0 HB3 LYS A 29 5.025 -8.417 -2.231 1.00 0.00 H new ATOM 0 HG2 LYS A 29 3.604 -10.440 -2.321 1.00 0.00 H new ATOM 0 HG3 LYS A 29 3.383 -10.253 -4.049 1.00 0.00 H new ATOM 0 HD2 LYS A 29 6.091 -10.254 -4.026 1.00 0.00 H new ATOM 0 HD3 LYS A 29 5.841 -11.139 -2.534 1.00 0.00 H new ATOM 0 HE2 LYS A 29 4.613 -12.904 -3.654 1.00 0.00 H new ATOM 0 HE3 LYS A 29 4.346 -11.928 -5.084 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 6.234 -13.445 -5.399 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 6.766 -11.833 -5.438 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 7.024 -12.779 -4.052 1.00 0.00 H new ATOM 443 N VAL A 30 2.958 -7.357 -0.633 1.00 0.00 N ATOM 444 CA VAL A 30 2.361 -7.500 0.728 1.00 0.00 C ATOM 445 C VAL A 30 1.176 -6.540 0.879 1.00 0.00 C ATOM 446 O VAL A 30 0.114 -6.922 1.334 1.00 0.00 O ATOM 447 CB VAL A 30 3.493 -7.133 1.695 1.00 0.00 C ATOM 448 CG1 VAL A 30 2.980 -7.166 3.139 1.00 0.00 C ATOM 449 CG2 VAL A 30 4.634 -8.141 1.542 1.00 0.00 C ATOM 0 H VAL A 30 3.765 -6.736 -0.687 1.00 0.00 H new ATOM 0 HA VAL A 30 1.980 -8.503 0.918 1.00 0.00 H new ATOM 0 HB VAL A 30 3.850 -6.129 1.464 1.00 0.00 H new ATOM 0 HG11 VAL A 30 3.791 -6.904 3.819 1.00 0.00 H new ATOM 0 HG12 VAL A 30 2.166 -6.450 3.252 1.00 0.00 H new ATOM 0 HG13 VAL A 30 2.618 -8.167 3.374 1.00 0.00 H new ATOM 0 HG21 VAL A 30 5.441 -7.884 2.228 1.00 0.00 H new ATOM 0 HG22 VAL A 30 4.268 -9.142 1.771 1.00 0.00 H new ATOM 0 HG23 VAL A 30 5.006 -8.116 0.518 1.00 0.00 H new ATOM 459 N PHE A 31 1.353 -5.299 0.500 1.00 0.00 N ATOM 460 CA PHE A 31 0.237 -4.313 0.621 1.00 0.00 C ATOM 461 C PHE A 31 -0.936 -4.743 -0.262 1.00 0.00 C ATOM 462 O PHE A 31 -2.086 -4.557 0.091 1.00 0.00 O ATOM 463 CB PHE A 31 0.813 -2.976 0.147 1.00 0.00 C ATOM 464 CG PHE A 31 1.532 -2.286 1.290 1.00 0.00 C ATOM 465 CD1 PHE A 31 0.907 -2.141 2.538 1.00 0.00 C ATOM 466 CD2 PHE A 31 2.823 -1.783 1.095 1.00 0.00 C ATOM 467 CE1 PHE A 31 1.576 -1.497 3.586 1.00 0.00 C ATOM 468 CE2 PHE A 31 3.489 -1.138 2.144 1.00 0.00 C ATOM 469 CZ PHE A 31 2.866 -0.995 3.389 1.00 0.00 C ATOM 0 H PHE A 31 2.220 -4.927 0.113 1.00 0.00 H new ATOM 0 HA PHE A 31 -0.139 -4.242 1.642 1.00 0.00 H new ATOM 0 HB2 PHE A 31 1.503 -3.141 -0.681 1.00 0.00 H new ATOM 0 HB3 PHE A 31 0.012 -2.338 -0.228 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -0.090 -2.526 2.690 1.00 0.00 H new ATOM 0 HD2 PHE A 31 3.306 -1.892 0.135 1.00 0.00 H new ATOM 0 HE1 PHE A 31 1.095 -1.388 4.547 1.00 0.00 H new ATOM 0 HE2 PHE A 31 4.485 -0.750 1.992 1.00 0.00 H new ATOM 0 HZ PHE A 31 3.381 -0.497 4.197 1.00 0.00 H new ATOM 479 N LYS A 32 -0.657 -5.330 -1.402 1.00 0.00 N ATOM 480 CA LYS A 32 -1.764 -5.785 -2.296 1.00 0.00 C ATOM 481 C LYS A 32 -2.564 -6.877 -1.585 1.00 0.00 C ATOM 482 O LYS A 32 -3.780 -6.843 -1.542 1.00 0.00 O ATOM 483 CB LYS A 32 -1.087 -6.344 -3.551 1.00 0.00 C ATOM 484 CG LYS A 32 -2.156 -6.798 -4.547 1.00 0.00 C ATOM 485 CD LYS A 32 -1.530 -6.953 -5.934 1.00 0.00 C ATOM 486 CE LYS A 32 -2.637 -7.026 -6.988 1.00 0.00 C ATOM 487 NZ LYS A 32 -2.025 -6.471 -8.227 1.00 0.00 N ATOM 0 H LYS A 32 0.285 -5.512 -1.749 1.00 0.00 H new ATOM 0 HA LYS A 32 -2.451 -4.978 -2.550 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -0.452 -5.583 -4.004 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -0.442 -7.182 -3.287 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -2.590 -7.745 -4.225 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -2.967 -6.071 -4.582 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -0.869 -6.111 -6.143 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -0.919 -7.855 -5.970 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -2.972 -8.052 -7.139 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -3.510 -6.447 -6.685 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -2.724 -6.488 -8.997 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -1.722 -5.491 -8.056 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -1.201 -7.046 -8.495 1.00 0.00 H new ATOM 501 N GLN A 33 -1.881 -7.836 -1.009 1.00 0.00 N ATOM 502 CA GLN A 33 -2.589 -8.929 -0.274 1.00 0.00 C ATOM 503 C GLN A 33 -3.365 -8.334 0.899 1.00 0.00 C ATOM 504 O GLN A 33 -4.420 -8.810 1.275 1.00 0.00 O ATOM 505 CB GLN A 33 -1.486 -9.864 0.225 1.00 0.00 C ATOM 506 CG GLN A 33 -2.094 -11.213 0.616 1.00 0.00 C ATOM 507 CD GLN A 33 -2.312 -12.058 -0.641 1.00 0.00 C ATOM 508 OE1 GLN A 33 -1.371 -12.570 -1.213 1.00 0.00 O ATOM 509 NE2 GLN A 33 -3.523 -12.227 -1.097 1.00 0.00 N ATOM 0 H GLN A 33 -0.864 -7.909 -1.016 1.00 0.00 H new ATOM 0 HA GLN A 33 -3.304 -9.460 -0.902 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -0.735 -10.004 -0.552 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -0.979 -9.420 1.082 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -1.433 -11.735 1.308 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -3.041 -11.061 1.134 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -4.313 -11.797 -0.617 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -3.679 -12.789 -1.934 1.00 0.00 H new ATOM 518 N TYR A 34 -2.846 -7.280 1.458 1.00 0.00 N ATOM 519 CA TYR A 34 -3.531 -6.602 2.599 1.00 0.00 C ATOM 520 C TYR A 34 -4.824 -5.953 2.081 1.00 0.00 C ATOM 521 O TYR A 34 -5.890 -6.137 2.638 1.00 0.00 O ATOM 522 CB TYR A 34 -2.504 -5.558 3.098 1.00 0.00 C ATOM 523 CG TYR A 34 -3.176 -4.437 3.865 1.00 0.00 C ATOM 524 CD1 TYR A 34 -3.472 -4.599 5.220 1.00 0.00 C ATOM 525 CD2 TYR A 34 -3.502 -3.243 3.212 1.00 0.00 C ATOM 526 CE1 TYR A 34 -4.096 -3.565 5.927 1.00 0.00 C ATOM 527 CE2 TYR A 34 -4.125 -2.208 3.916 1.00 0.00 C ATOM 528 CZ TYR A 34 -4.423 -2.368 5.275 1.00 0.00 C ATOM 529 OH TYR A 34 -5.037 -1.349 5.972 1.00 0.00 O ATOM 0 H TYR A 34 -1.966 -6.851 1.172 1.00 0.00 H new ATOM 0 HA TYR A 34 -3.823 -7.271 3.409 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -1.768 -6.047 3.737 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -1.962 -5.144 2.247 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -3.220 -5.521 5.722 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -3.272 -3.121 2.164 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -4.326 -3.689 6.975 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -4.376 -1.286 3.412 1.00 0.00 H new ATOM 0 HH TYR A 34 -4.760 -1.382 6.911 1.00 0.00 H new ATOM 539 N ALA A 35 -4.724 -5.198 1.019 1.00 0.00 N ATOM 540 CA ALA A 35 -5.934 -4.532 0.451 1.00 0.00 C ATOM 541 C ALA A 35 -6.879 -5.582 -0.139 1.00 0.00 C ATOM 542 O ALA A 35 -8.085 -5.465 -0.046 1.00 0.00 O ATOM 543 CB ALA A 35 -5.405 -3.609 -0.648 1.00 0.00 C ATOM 0 H ALA A 35 -3.854 -5.013 0.519 1.00 0.00 H new ATOM 0 HA ALA A 35 -6.496 -3.981 1.205 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -6.238 -3.083 -1.114 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -4.716 -2.885 -0.214 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -4.883 -4.201 -1.400 1.00 0.00 H new ATOM 549 N ASN A 36 -6.334 -6.606 -0.748 1.00 0.00 N ATOM 550 CA ASN A 36 -7.188 -7.672 -1.352 1.00 0.00 C ATOM 551 C ASN A 36 -8.096 -8.300 -0.289 1.00 0.00 C ATOM 552 O ASN A 36 -9.281 -8.478 -0.501 1.00 0.00 O ATOM 553 CB ASN A 36 -6.210 -8.715 -1.899 1.00 0.00 C ATOM 554 CG ASN A 36 -6.985 -9.795 -2.656 1.00 0.00 C ATOM 555 OD1 ASN A 36 -7.661 -9.509 -3.624 1.00 0.00 O ATOM 556 ND2 ASN A 36 -6.916 -11.034 -2.253 1.00 0.00 N ATOM 0 H ASN A 36 -5.329 -6.749 -0.853 1.00 0.00 H new ATOM 0 HA ASN A 36 -7.838 -7.275 -2.131 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -5.488 -8.239 -2.562 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -5.645 -9.163 -1.082 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -7.429 -11.761 -2.751 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -6.349 -11.275 -1.440 1.00 0.00 H new ATOM 563 N ASP A 37 -7.545 -8.637 0.850 1.00 0.00 N ATOM 564 CA ASP A 37 -8.370 -9.257 1.933 1.00 0.00 C ATOM 565 C ASP A 37 -9.486 -8.302 2.364 1.00 0.00 C ATOM 566 O ASP A 37 -10.654 -8.640 2.320 1.00 0.00 O ATOM 567 CB ASP A 37 -7.400 -9.502 3.091 1.00 0.00 C ATOM 568 CG ASP A 37 -7.896 -10.680 3.931 1.00 0.00 C ATOM 569 OD1 ASP A 37 -8.852 -10.497 4.667 1.00 0.00 O ATOM 570 OD2 ASP A 37 -7.313 -11.747 3.823 1.00 0.00 O ATOM 0 H ASP A 37 -6.559 -8.510 1.077 1.00 0.00 H new ATOM 0 HA ASP A 37 -8.849 -10.179 1.603 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -6.402 -9.711 2.706 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -7.322 -8.608 3.709 1.00 0.00 H new ATOM 575 N ASN A 38 -9.132 -7.114 2.781 1.00 0.00 N ATOM 576 CA ASN A 38 -10.169 -6.129 3.218 1.00 0.00 C ATOM 577 C ASN A 38 -11.074 -5.759 2.040 1.00 0.00 C ATOM 578 O ASN A 38 -12.285 -5.730 2.163 1.00 0.00 O ATOM 579 CB ASN A 38 -9.386 -4.906 3.700 1.00 0.00 C ATOM 580 CG ASN A 38 -8.829 -5.180 5.098 1.00 0.00 C ATOM 581 OD1 ASN A 38 -9.548 -5.112 6.075 1.00 0.00 O ATOM 582 ND2 ASN A 38 -7.568 -5.490 5.236 1.00 0.00 N ATOM 0 H ASN A 38 -8.169 -6.782 2.838 1.00 0.00 H new ATOM 0 HA ASN A 38 -10.813 -6.530 4.001 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -8.572 -4.685 3.009 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -10.034 -4.030 3.720 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -7.187 -5.675 6.164 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -6.964 -5.547 4.416 1.00 0.00 H new ATOM 589 N GLY A 39 -10.494 -5.481 0.901 1.00 0.00 N ATOM 590 CA GLY A 39 -11.312 -5.116 -0.293 1.00 0.00 C ATOM 591 C GLY A 39 -11.022 -3.668 -0.694 1.00 0.00 C ATOM 592 O GLY A 39 -11.895 -2.821 -0.660 1.00 0.00 O ATOM 0 H GLY A 39 -9.486 -5.491 0.747 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -11.082 -5.786 -1.122 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -12.372 -5.236 -0.070 1.00 0.00 H new ATOM 596 N ILE A 40 -9.803 -3.380 -1.076 1.00 0.00 N ATOM 597 CA ILE A 40 -9.452 -1.988 -1.485 1.00 0.00 C ATOM 598 C ILE A 40 -9.003 -1.966 -2.951 1.00 0.00 C ATOM 599 O ILE A 40 -7.877 -1.624 -3.260 1.00 0.00 O ATOM 600 CB ILE A 40 -8.312 -1.569 -0.545 1.00 0.00 C ATOM 601 CG1 ILE A 40 -8.847 -1.525 0.891 1.00 0.00 C ATOM 602 CG2 ILE A 40 -7.784 -0.180 -0.937 1.00 0.00 C ATOM 603 CD1 ILE A 40 -7.707 -1.224 1.867 1.00 0.00 C ATOM 0 H ILE A 40 -9.036 -4.050 -1.122 1.00 0.00 H new ATOM 0 HA ILE A 40 -10.298 -1.305 -1.411 1.00 0.00 H new ATOM 0 HB ILE A 40 -7.497 -2.288 -0.621 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -9.620 -0.762 0.976 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -9.311 -2.478 1.144 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -6.976 0.106 -0.263 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -7.410 -0.208 -1.960 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -8.591 0.549 -0.866 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -8.097 -1.195 2.884 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -6.948 -2.003 1.792 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -7.263 -0.260 1.621 1.00 0.00 H new ATOM 615 N ASP A 41 -9.885 -2.312 -3.854 1.00 0.00 N ATOM 616 CA ASP A 41 -9.526 -2.294 -5.303 1.00 0.00 C ATOM 617 C ASP A 41 -9.692 -0.870 -5.839 1.00 0.00 C ATOM 618 O ASP A 41 -10.470 -0.618 -6.740 1.00 0.00 O ATOM 619 CB ASP A 41 -10.519 -3.246 -5.972 1.00 0.00 C ATOM 620 CG ASP A 41 -9.892 -3.831 -7.239 1.00 0.00 C ATOM 621 OD1 ASP A 41 -9.229 -4.849 -7.132 1.00 0.00 O ATOM 622 OD2 ASP A 41 -10.085 -3.250 -8.294 1.00 0.00 O ATOM 0 H ASP A 41 -10.840 -2.607 -3.649 1.00 0.00 H new ATOM 0 HA ASP A 41 -8.497 -2.599 -5.492 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -10.790 -4.047 -5.285 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -11.438 -2.714 -6.220 1.00 0.00 H new ATOM 627 N GLY A 42 -8.973 0.063 -5.271 1.00 0.00 N ATOM 628 CA GLY A 42 -9.084 1.481 -5.710 1.00 0.00 C ATOM 629 C GLY A 42 -8.088 1.768 -6.829 1.00 0.00 C ATOM 630 O GLY A 42 -7.885 0.966 -7.721 1.00 0.00 O ATOM 0 H GLY A 42 -8.308 -0.101 -4.515 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -10.098 1.684 -6.055 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -8.896 2.146 -4.867 1.00 0.00 H new ATOM 634 N GLU A 43 -7.460 2.912 -6.774 1.00 0.00 N ATOM 635 CA GLU A 43 -6.465 3.282 -7.806 1.00 0.00 C ATOM 636 C GLU A 43 -5.097 3.406 -7.148 1.00 0.00 C ATOM 637 O GLU A 43 -4.836 4.338 -6.410 1.00 0.00 O ATOM 638 CB GLU A 43 -6.935 4.627 -8.361 1.00 0.00 C ATOM 639 CG GLU A 43 -8.174 4.414 -9.233 1.00 0.00 C ATOM 640 CD GLU A 43 -7.786 3.625 -10.485 1.00 0.00 C ATOM 641 OE1 GLU A 43 -6.819 4.005 -11.124 1.00 0.00 O ATOM 642 OE2 GLU A 43 -8.463 2.655 -10.783 1.00 0.00 O ATOM 0 H GLU A 43 -7.601 3.611 -6.045 1.00 0.00 H new ATOM 0 HA GLU A 43 -6.381 2.543 -8.602 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -7.166 5.309 -7.543 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -6.140 5.089 -8.947 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -8.938 3.875 -8.673 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -8.604 5.375 -9.514 1.00 0.00 H new ATOM 649 N TRP A 44 -4.241 2.452 -7.380 1.00 0.00 N ATOM 650 CA TRP A 44 -2.904 2.477 -6.739 1.00 0.00 C ATOM 651 C TRP A 44 -1.961 3.473 -7.401 1.00 0.00 C ATOM 652 O TRP A 44 -1.931 3.635 -8.606 1.00 0.00 O ATOM 653 CB TRP A 44 -2.369 1.058 -6.869 1.00 0.00 C ATOM 654 CG TRP A 44 -3.075 0.209 -5.872 1.00 0.00 C ATOM 655 CD1 TRP A 44 -4.370 -0.169 -5.957 1.00 0.00 C ATOM 656 CD2 TRP A 44 -2.561 -0.351 -4.632 1.00 0.00 C ATOM 657 NE1 TRP A 44 -4.683 -0.932 -4.847 1.00 0.00 N ATOM 658 CE2 TRP A 44 -3.600 -1.070 -4.001 1.00 0.00 C ATOM 659 CE3 TRP A 44 -1.305 -0.307 -4.001 1.00 0.00 C ATOM 660 CZ2 TRP A 44 -3.403 -1.720 -2.786 1.00 0.00 C ATOM 661 CZ3 TRP A 44 -1.102 -0.962 -2.777 1.00 0.00 C ATOM 662 CH2 TRP A 44 -2.150 -1.667 -2.169 1.00 0.00 C ATOM 0 H TRP A 44 -4.414 1.653 -7.990 1.00 0.00 H new ATOM 0 HA TRP A 44 -2.979 2.799 -5.700 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -2.534 0.679 -7.878 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -1.293 1.038 -6.693 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -5.048 0.083 -6.759 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -5.601 -1.342 -4.674 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -0.492 0.234 -4.461 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -4.214 -2.262 -2.323 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -0.133 -0.923 -2.301 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -1.990 -2.168 -1.226 1.00 0.00 H new ATOM 673 N THR A 45 -1.171 4.116 -6.594 1.00 0.00 N ATOM 674 CA THR A 45 -0.177 5.096 -7.098 1.00 0.00 C ATOM 675 C THR A 45 1.004 5.101 -6.136 1.00 0.00 C ATOM 676 O THR A 45 0.832 5.145 -4.931 1.00 0.00 O ATOM 677 CB THR A 45 -0.879 6.455 -7.107 1.00 0.00 C ATOM 678 OG1 THR A 45 -1.754 6.552 -5.992 1.00 0.00 O ATOM 679 CG2 THR A 45 -1.678 6.609 -8.401 1.00 0.00 C ATOM 0 H THR A 45 -1.173 4.000 -5.581 1.00 0.00 H new ATOM 0 HA THR A 45 0.189 4.857 -8.097 1.00 0.00 H new ATOM 0 HB THR A 45 -0.132 7.246 -7.046 1.00 0.00 H new ATOM 0 HG1 THR A 45 -1.825 7.489 -5.712 1.00 0.00 H new ATOM 0 HG21 THR A 45 -2.178 7.578 -8.407 1.00 0.00 H new ATOM 0 HG22 THR A 45 -1.004 6.544 -9.255 1.00 0.00 H new ATOM 0 HG23 THR A 45 -2.423 5.816 -8.465 1.00 0.00 H new ATOM 687 N TYR A 46 2.194 5.023 -6.652 1.00 0.00 N ATOM 688 CA TYR A 46 3.393 4.987 -5.770 1.00 0.00 C ATOM 689 C TYR A 46 4.121 6.338 -5.815 1.00 0.00 C ATOM 690 O TYR A 46 4.349 6.897 -6.871 1.00 0.00 O ATOM 691 CB TYR A 46 4.240 3.843 -6.361 1.00 0.00 C ATOM 692 CG TYR A 46 5.672 3.881 -5.864 1.00 0.00 C ATOM 693 CD1 TYR A 46 6.631 4.624 -6.564 1.00 0.00 C ATOM 694 CD2 TYR A 46 6.044 3.161 -4.722 1.00 0.00 C ATOM 695 CE1 TYR A 46 7.957 4.649 -6.122 1.00 0.00 C ATOM 696 CE2 TYR A 46 7.370 3.182 -4.282 1.00 0.00 C ATOM 697 CZ TYR A 46 8.328 3.928 -4.982 1.00 0.00 C ATOM 698 OH TYR A 46 9.639 3.947 -4.554 1.00 0.00 O ATOM 0 H TYR A 46 2.391 4.982 -7.652 1.00 0.00 H new ATOM 0 HA TYR A 46 3.164 4.818 -4.718 1.00 0.00 H new ATOM 0 HB2 TYR A 46 3.790 2.886 -6.098 1.00 0.00 H new ATOM 0 HB3 TYR A 46 4.232 3.911 -7.449 1.00 0.00 H new ATOM 0 HD1 TYR A 46 6.346 5.178 -7.446 1.00 0.00 H new ATOM 0 HD2 TYR A 46 5.305 2.589 -4.181 1.00 0.00 H new ATOM 0 HE1 TYR A 46 8.695 5.225 -6.661 1.00 0.00 H new ATOM 0 HE2 TYR A 46 7.657 2.624 -3.403 1.00 0.00 H new ATOM 0 HH TYR A 46 10.211 4.297 -5.268 1.00 0.00 H new ATOM 708 N ASP A 47 4.487 6.855 -4.670 1.00 0.00 N ATOM 709 CA ASP A 47 5.205 8.162 -4.626 1.00 0.00 C ATOM 710 C ASP A 47 6.695 7.930 -4.362 1.00 0.00 C ATOM 711 O ASP A 47 7.083 7.487 -3.297 1.00 0.00 O ATOM 712 CB ASP A 47 4.566 8.928 -3.466 1.00 0.00 C ATOM 713 CG ASP A 47 4.661 10.432 -3.732 1.00 0.00 C ATOM 714 OD1 ASP A 47 4.148 10.867 -4.750 1.00 0.00 O ATOM 715 OD2 ASP A 47 5.245 11.123 -2.913 1.00 0.00 O ATOM 0 H ASP A 47 4.318 6.425 -3.760 1.00 0.00 H new ATOM 0 HA ASP A 47 5.128 8.711 -5.565 1.00 0.00 H new ATOM 0 HB2 ASP A 47 3.523 8.633 -3.353 1.00 0.00 H new ATOM 0 HB3 ASP A 47 5.070 8.681 -2.532 1.00 0.00 H new ATOM 720 N ASP A 48 7.528 8.224 -5.328 1.00 0.00 N ATOM 721 CA ASP A 48 8.998 8.021 -5.145 1.00 0.00 C ATOM 722 C ASP A 48 9.558 9.025 -4.131 1.00 0.00 C ATOM 723 O ASP A 48 10.590 8.796 -3.529 1.00 0.00 O ATOM 724 CB ASP A 48 9.612 8.260 -6.526 1.00 0.00 C ATOM 725 CG ASP A 48 11.042 7.717 -6.551 1.00 0.00 C ATOM 726 OD1 ASP A 48 11.261 6.656 -5.991 1.00 0.00 O ATOM 727 OD2 ASP A 48 11.894 8.372 -7.129 1.00 0.00 O ATOM 0 H ASP A 48 7.253 8.596 -6.237 1.00 0.00 H new ATOM 0 HA ASP A 48 9.226 7.026 -4.763 1.00 0.00 H new ATOM 0 HB2 ASP A 48 9.012 7.769 -7.292 1.00 0.00 H new ATOM 0 HB3 ASP A 48 9.612 9.325 -6.756 1.00 0.00 H new ATOM 732 N ALA A 49 8.888 10.137 -3.938 1.00 0.00 N ATOM 733 CA ALA A 49 9.379 11.163 -2.967 1.00 0.00 C ATOM 734 C ALA A 49 9.616 10.535 -1.587 1.00 0.00 C ATOM 735 O ALA A 49 10.587 10.836 -0.918 1.00 0.00 O ATOM 736 CB ALA A 49 8.267 12.212 -2.891 1.00 0.00 C ATOM 0 H ALA A 49 8.019 10.378 -4.414 1.00 0.00 H new ATOM 0 HA ALA A 49 10.328 11.595 -3.283 1.00 0.00 H new ATOM 0 HB1 ALA A 49 8.557 12.999 -2.195 1.00 0.00 H new ATOM 0 HB2 ALA A 49 8.105 12.642 -3.879 1.00 0.00 H new ATOM 0 HB3 ALA A 49 7.347 11.742 -2.544 1.00 0.00 H new ATOM 742 N THR A 50 8.733 9.666 -1.162 1.00 0.00 N ATOM 743 CA THR A 50 8.899 9.014 0.173 1.00 0.00 C ATOM 744 C THR A 50 8.394 7.563 0.140 1.00 0.00 C ATOM 745 O THR A 50 8.133 6.971 1.169 1.00 0.00 O ATOM 746 CB THR A 50 8.046 9.851 1.128 1.00 0.00 C ATOM 747 OG1 THR A 50 6.697 9.846 0.680 1.00 0.00 O ATOM 748 CG2 THR A 50 8.569 11.289 1.161 1.00 0.00 C ATOM 0 H THR A 50 7.904 9.380 -1.682 1.00 0.00 H new ATOM 0 HA THR A 50 9.945 8.973 0.477 1.00 0.00 H new ATOM 0 HB THR A 50 8.100 9.426 2.130 1.00 0.00 H new ATOM 0 HG1 THR A 50 6.147 10.380 1.291 1.00 0.00 H new ATOM 0 HG21 THR A 50 7.959 11.882 1.842 1.00 0.00 H new ATOM 0 HG22 THR A 50 9.604 11.292 1.504 1.00 0.00 H new ATOM 0 HG23 THR A 50 8.517 11.718 0.160 1.00 0.00 H new ATOM 756 N LYS A 51 8.257 6.983 -1.033 1.00 0.00 N ATOM 757 CA LYS A 51 7.770 5.564 -1.136 1.00 0.00 C ATOM 758 C LYS A 51 6.475 5.366 -0.339 1.00 0.00 C ATOM 759 O LYS A 51 6.506 5.075 0.843 1.00 0.00 O ATOM 760 CB LYS A 51 8.896 4.707 -0.544 1.00 0.00 C ATOM 761 CG LYS A 51 9.674 4.030 -1.672 1.00 0.00 C ATOM 762 CD LYS A 51 10.673 5.023 -2.266 1.00 0.00 C ATOM 763 CE LYS A 51 11.902 4.270 -2.779 1.00 0.00 C ATOM 764 NZ LYS A 51 12.409 5.093 -3.911 1.00 0.00 N ATOM 0 H LYS A 51 8.462 7.432 -1.926 1.00 0.00 H new ATOM 0 HA LYS A 51 7.544 5.293 -2.167 1.00 0.00 H new ATOM 0 HB2 LYS A 51 9.565 5.329 0.051 1.00 0.00 H new ATOM 0 HB3 LYS A 51 8.480 3.955 0.126 1.00 0.00 H new ATOM 0 HG2 LYS A 51 10.198 3.153 -1.292 1.00 0.00 H new ATOM 0 HG3 LYS A 51 8.988 3.682 -2.444 1.00 0.00 H new ATOM 0 HD2 LYS A 51 10.208 5.579 -3.081 1.00 0.00 H new ATOM 0 HD3 LYS A 51 10.969 5.752 -1.511 1.00 0.00 H new ATOM 0 HE2 LYS A 51 12.655 4.165 -1.998 1.00 0.00 H new ATOM 0 HE3 LYS A 51 11.641 3.264 -3.108 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 12.960 4.493 -4.557 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 11.606 5.509 -4.425 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 13.016 5.853 -3.543 1.00 0.00 H new ATOM 778 N THR A 52 5.341 5.516 -0.977 1.00 0.00 N ATOM 779 CA THR A 52 4.048 5.332 -0.253 1.00 0.00 C ATOM 780 C THR A 52 2.936 4.927 -1.225 1.00 0.00 C ATOM 781 O THR A 52 2.381 5.755 -1.923 1.00 0.00 O ATOM 782 CB THR A 52 3.742 6.695 0.369 1.00 0.00 C ATOM 783 OG1 THR A 52 4.865 7.134 1.121 1.00 0.00 O ATOM 784 CG2 THR A 52 2.524 6.576 1.287 1.00 0.00 C ATOM 0 H THR A 52 5.256 5.757 -1.964 1.00 0.00 H new ATOM 0 HA THR A 52 4.111 4.543 0.497 1.00 0.00 H new ATOM 0 HB THR A 52 3.530 7.416 -0.420 1.00 0.00 H new ATOM 0 HG1 THR A 52 5.379 6.357 1.425 1.00 0.00 H new ATOM 0 HG21 THR A 52 2.306 7.548 1.730 1.00 0.00 H new ATOM 0 HG22 THR A 52 1.664 6.240 0.708 1.00 0.00 H new ATOM 0 HG23 THR A 52 2.733 5.855 2.078 1.00 0.00 H new ATOM 792 N PHE A 53 2.597 3.661 -1.261 1.00 0.00 N ATOM 793 CA PHE A 53 1.503 3.199 -2.175 1.00 0.00 C ATOM 794 C PHE A 53 0.194 3.885 -1.776 1.00 0.00 C ATOM 795 O PHE A 53 -0.172 3.898 -0.616 1.00 0.00 O ATOM 796 CB PHE A 53 1.404 1.687 -1.960 1.00 0.00 C ATOM 797 CG PHE A 53 2.646 1.011 -2.491 1.00 0.00 C ATOM 798 CD1 PHE A 53 2.692 0.580 -3.822 1.00 0.00 C ATOM 799 CD2 PHE A 53 3.749 0.809 -1.652 1.00 0.00 C ATOM 800 CE1 PHE A 53 3.840 -0.053 -4.314 1.00 0.00 C ATOM 801 CE2 PHE A 53 4.898 0.178 -2.144 1.00 0.00 C ATOM 802 CZ PHE A 53 4.943 -0.255 -3.475 1.00 0.00 C ATOM 0 H PHE A 53 3.029 2.928 -0.698 1.00 0.00 H new ATOM 0 HA PHE A 53 1.699 3.438 -3.220 1.00 0.00 H new ATOM 0 HB2 PHE A 53 1.286 1.469 -0.899 1.00 0.00 H new ATOM 0 HB3 PHE A 53 0.522 1.296 -2.466 1.00 0.00 H new ATOM 0 HD1 PHE A 53 1.842 0.736 -4.470 1.00 0.00 H new ATOM 0 HD2 PHE A 53 3.713 1.140 -0.625 1.00 0.00 H new ATOM 0 HE1 PHE A 53 3.875 -0.386 -5.341 1.00 0.00 H new ATOM 0 HE2 PHE A 53 5.749 0.025 -1.497 1.00 0.00 H new ATOM 0 HZ PHE A 53 5.828 -0.744 -3.854 1.00 0.00 H new ATOM 812 N THR A 54 -0.497 4.483 -2.713 1.00 0.00 N ATOM 813 CA THR A 54 -1.766 5.196 -2.352 1.00 0.00 C ATOM 814 C THR A 54 -2.990 4.646 -3.106 1.00 0.00 C ATOM 815 O THR A 54 -3.230 4.997 -4.246 1.00 0.00 O ATOM 816 CB THR A 54 -1.506 6.654 -2.748 1.00 0.00 C ATOM 817 OG1 THR A 54 -0.348 7.123 -2.072 1.00 0.00 O ATOM 818 CG2 THR A 54 -2.706 7.526 -2.368 1.00 0.00 C ATOM 0 H THR A 54 -0.244 4.511 -3.701 1.00 0.00 H new ATOM 0 HA THR A 54 -2.002 5.070 -1.295 1.00 0.00 H new ATOM 0 HB THR A 54 -1.354 6.710 -3.826 1.00 0.00 H new ATOM 0 HG1 THR A 54 -0.177 8.055 -2.324 1.00 0.00 H new ATOM 0 HG21 THR A 54 -2.510 8.559 -2.654 1.00 0.00 H new ATOM 0 HG22 THR A 54 -3.595 7.168 -2.888 1.00 0.00 H new ATOM 0 HG23 THR A 54 -2.869 7.472 -1.292 1.00 0.00 H new ATOM 826 N VAL A 55 -3.790 3.819 -2.461 1.00 0.00 N ATOM 827 CA VAL A 55 -5.018 3.293 -3.123 1.00 0.00 C ATOM 828 C VAL A 55 -6.245 4.070 -2.621 1.00 0.00 C ATOM 829 O VAL A 55 -6.175 4.797 -1.645 1.00 0.00 O ATOM 830 CB VAL A 55 -5.128 1.797 -2.762 1.00 0.00 C ATOM 831 CG1 VAL A 55 -5.415 1.612 -1.272 1.00 0.00 C ATOM 832 CG2 VAL A 55 -6.273 1.172 -3.562 1.00 0.00 C ATOM 0 H VAL A 55 -3.639 3.491 -1.507 1.00 0.00 H new ATOM 0 HA VAL A 55 -4.968 3.413 -4.205 1.00 0.00 H new ATOM 0 HB VAL A 55 -4.180 1.315 -3.001 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -5.488 0.548 -1.045 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -4.607 2.053 -0.688 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -6.355 2.102 -1.019 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -6.357 0.114 -3.312 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -7.207 1.678 -3.317 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -6.072 1.278 -4.628 1.00 0.00 H new ATOM 842 N THR A 56 -7.358 3.914 -3.280 1.00 0.00 N ATOM 843 CA THR A 56 -8.596 4.632 -2.866 1.00 0.00 C ATOM 844 C THR A 56 -9.824 3.938 -3.467 1.00 0.00 C ATOM 845 O THR A 56 -10.056 4.000 -4.661 1.00 0.00 O ATOM 846 CB THR A 56 -8.425 6.035 -3.449 1.00 0.00 C ATOM 847 OG1 THR A 56 -7.283 6.650 -2.869 1.00 0.00 O ATOM 848 CG2 THR A 56 -9.666 6.884 -3.155 1.00 0.00 C ATOM 0 H THR A 56 -7.464 3.313 -4.097 1.00 0.00 H new ATOM 0 HA THR A 56 -8.742 4.649 -1.786 1.00 0.00 H new ATOM 0 HB THR A 56 -8.295 5.959 -4.529 1.00 0.00 H new ATOM 0 HG1 THR A 56 -6.970 6.111 -2.112 1.00 0.00 H new ATOM 0 HG21 THR A 56 -9.533 7.881 -3.575 1.00 0.00 H new ATOM 0 HG22 THR A 56 -10.542 6.415 -3.604 1.00 0.00 H new ATOM 0 HG23 THR A 56 -9.808 6.960 -2.077 1.00 0.00 H new ATOM 856 N GLU A 57 -10.607 3.281 -2.650 1.00 0.00 N ATOM 857 CA GLU A 57 -11.820 2.580 -3.167 1.00 0.00 C ATOM 858 C GLU A 57 -13.002 3.552 -3.239 1.00 0.00 C ATOM 859 O GLU A 57 -13.607 3.796 -2.209 1.00 0.00 O ATOM 860 CB GLU A 57 -12.098 1.469 -2.151 1.00 0.00 C ATOM 861 CG GLU A 57 -12.522 0.195 -2.885 1.00 0.00 C ATOM 862 CD GLU A 57 -14.045 0.166 -3.022 1.00 0.00 C ATOM 863 OE1 GLU A 57 -14.586 1.094 -3.600 1.00 0.00 O ATOM 864 OE2 GLU A 57 -14.645 -0.785 -2.548 1.00 0.00 O ATOM 865 OXT GLU A 57 -13.281 4.034 -4.325 1.00 0.00 O ATOM 0 H GLU A 57 -10.458 3.200 -1.644 1.00 0.00 H new ATOM 0 HA GLU A 57 -11.673 2.185 -4.172 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -11.206 1.277 -1.554 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -12.882 1.781 -1.461 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -12.057 0.159 -3.870 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -12.179 -0.683 -2.338 1.00 0.00 H new TER 872 GLU A 57