USER MOD reduce.3.24.130724 H: found=0, std=0, add=428, rem=0, adj=19 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= 0.0144 USER MOD Set 1.2: A 52 THR OG1 : rot 123:sc= -0.651 USER MOD Set 2.1: A 17 THR OG1 : rot -16:sc= -0.0332! USER MOD Set 2.2: A 34 TYR OH : rot 30:sc= 0 USER MOD Single : A 1 MET CE :methyl -157:sc= -0.0764 (180deg=-0.236) USER MOD Single : A 1 MET N :NH3+ -108:sc= 0.0955 (180deg=-0.0118) USER MOD Single : A 2 THR OG1 : rot 107:sc= 1.25 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ -138:sc= -0.05 (180deg=-0.457) USER MOD Single : A 9 ASN : amide:sc= -0.241 K(o=-0.24,f=-3.1!) 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+ -135:sc= 0 (180deg=-0.133) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot -140:sc= -0.107 USER MOD Single : A 26 THR OG1 : rot -150:sc= -0.431 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= -0.177 K(o=-0.18,f=-1.5!) USER MOD Single : A 36 ASN : amide:sc= -0.0403 X(o=-0.04,f=0) USER MOD Single : A 38 ASN : amide:sc= 0.86 K(o=0.86,f=-1.2) USER MOD Single : A 45 THR OG1 : rot 180:sc= -1.1 USER MOD Single : A 46 TYR OH : rot 53:sc= -2.69 USER MOD Single : A 51 LYS NZ :NH3+ -161:sc= -0.46 (180deg=-1.27) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 THR OG1 : rot -17:sc= 0.024 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 17.246 -1.217 3.964 1.00 0.00 N ATOM 2 CA MET A 1 16.142 -1.797 3.146 1.00 0.00 C ATOM 3 C MET A 1 15.230 -0.685 2.622 1.00 0.00 C ATOM 4 O MET A 1 15.529 0.487 2.755 1.00 0.00 O ATOM 5 CB MET A 1 15.377 -2.710 4.105 1.00 0.00 C ATOM 6 CG MET A 1 16.039 -4.088 4.131 1.00 0.00 C ATOM 7 SD MET A 1 15.651 -4.972 2.600 1.00 0.00 S ATOM 8 CE MET A 1 17.342 -5.077 1.965 1.00 0.00 C ATOM 0 H1 MET A 1 18.141 -1.287 3.439 1.00 0.00 H new ATOM 0 H2 MET A 1 17.040 -0.218 4.166 1.00 0.00 H new ATOM 0 H3 MET A 1 17.328 -1.741 4.859 1.00 0.00 H new ATOM 0 HA MET A 1 16.514 -2.338 2.276 1.00 0.00 H new ATOM 0 HB2 MET A 1 15.369 -2.279 5.106 1.00 0.00 H new ATOM 0 HB3 MET A 1 14.338 -2.799 3.788 1.00 0.00 H new ATOM 0 HG2 MET A 1 17.118 -3.983 4.239 1.00 0.00 H new ATOM 0 HG3 MET A 1 15.686 -4.657 4.991 1.00 0.00 H new ATOM 0 HE1 MET A 1 17.317 -5.206 0.883 1.00 0.00 H new ATOM 0 HE2 MET A 1 17.880 -4.161 2.209 1.00 0.00 H new ATOM 0 HE3 MET A 1 17.850 -5.927 2.420 1.00 0.00 H new ATOM 20 N THR A 2 14.121 -1.046 2.029 1.00 0.00 N ATOM 21 CA THR A 2 13.182 -0.017 1.494 1.00 0.00 C ATOM 22 C THR A 2 11.847 -0.081 2.240 1.00 0.00 C ATOM 23 O THR A 2 11.109 -1.042 2.126 1.00 0.00 O ATOM 24 CB THR A 2 12.993 -0.380 0.021 1.00 0.00 C ATOM 25 OG1 THR A 2 14.260 -0.420 -0.622 1.00 0.00 O ATOM 26 CG2 THR A 2 12.109 0.667 -0.654 1.00 0.00 C ATOM 0 H THR A 2 13.825 -2.013 1.892 1.00 0.00 H new ATOM 0 HA THR A 2 13.565 0.996 1.617 1.00 0.00 H new ATOM 0 HB THR A 2 12.516 -1.357 -0.055 1.00 0.00 H new ATOM 0 HG1 THR A 2 14.511 -1.352 -0.793 1.00 0.00 H new ATOM 0 HG21 THR A 2 11.975 0.407 -1.704 1.00 0.00 H new ATOM 0 HG22 THR A 2 11.138 0.696 -0.160 1.00 0.00 H new ATOM 0 HG23 THR A 2 12.583 1.646 -0.580 1.00 0.00 H new ATOM 34 N THR A 3 11.539 0.933 3.008 1.00 0.00 N ATOM 35 CA THR A 3 10.265 0.943 3.770 1.00 0.00 C ATOM 36 C THR A 3 9.163 1.634 2.963 1.00 0.00 C ATOM 37 O THR A 3 9.117 2.847 2.876 1.00 0.00 O ATOM 38 CB THR A 3 10.570 1.729 5.046 1.00 0.00 C ATOM 39 OG1 THR A 3 11.805 1.284 5.590 1.00 0.00 O ATOM 40 CG2 THR A 3 9.452 1.504 6.065 1.00 0.00 C ATOM 0 H THR A 3 12.124 1.759 3.137 1.00 0.00 H new ATOM 0 HA THR A 3 9.910 -0.065 3.987 1.00 0.00 H new ATOM 0 HB THR A 3 10.637 2.791 4.812 1.00 0.00 H new ATOM 0 HG1 THR A 3 12.003 1.788 6.407 1.00 0.00 H new ATOM 0 HG21 THR A 3 9.670 2.064 6.974 1.00 0.00 H new ATOM 0 HG22 THR A 3 8.505 1.845 5.647 1.00 0.00 H new ATOM 0 HG23 THR A 3 9.383 0.442 6.301 1.00 0.00 H new ATOM 48 N PHE A 4 8.276 0.871 2.378 1.00 0.00 N ATOM 49 CA PHE A 4 7.170 1.479 1.579 1.00 0.00 C ATOM 50 C PHE A 4 6.009 1.867 2.499 1.00 0.00 C ATOM 51 O PHE A 4 5.981 1.509 3.662 1.00 0.00 O ATOM 52 CB PHE A 4 6.725 0.385 0.608 1.00 0.00 C ATOM 53 CG PHE A 4 7.768 0.182 -0.462 1.00 0.00 C ATOM 54 CD1 PHE A 4 7.752 0.970 -1.618 1.00 0.00 C ATOM 55 CD2 PHE A 4 8.746 -0.807 -0.301 1.00 0.00 C ATOM 56 CE1 PHE A 4 8.714 0.770 -2.614 1.00 0.00 C ATOM 57 CE2 PHE A 4 9.708 -1.006 -1.296 1.00 0.00 C ATOM 58 CZ PHE A 4 9.692 -0.218 -2.452 1.00 0.00 C ATOM 0 H PHE A 4 8.270 -0.148 2.419 1.00 0.00 H new ATOM 0 HA PHE A 4 7.491 2.382 1.059 1.00 0.00 H new ATOM 0 HB2 PHE A 4 6.562 -0.547 1.149 1.00 0.00 H new ATOM 0 HB3 PHE A 4 5.774 0.659 0.152 1.00 0.00 H new ATOM 0 HD1 PHE A 4 6.997 1.733 -1.741 1.00 0.00 H new ATOM 0 HD2 PHE A 4 8.757 -1.416 0.591 1.00 0.00 H new ATOM 0 HE1 PHE A 4 8.702 1.377 -3.507 1.00 0.00 H new ATOM 0 HE2 PHE A 4 10.463 -1.768 -1.172 1.00 0.00 H new ATOM 0 HZ PHE A 4 10.435 -0.372 -3.220 1.00 0.00 H new ATOM 68 N LYS A 5 5.050 2.591 1.982 1.00 0.00 N ATOM 69 CA LYS A 5 3.880 3.003 2.815 1.00 0.00 C ATOM 70 C LYS A 5 2.592 2.897 1.993 1.00 0.00 C ATOM 71 O LYS A 5 2.591 3.139 0.803 1.00 0.00 O ATOM 72 CB LYS A 5 4.157 4.457 3.198 1.00 0.00 C ATOM 73 CG LYS A 5 3.306 4.838 4.411 1.00 0.00 C ATOM 74 CD LYS A 5 3.297 6.360 4.572 1.00 0.00 C ATOM 75 CE LYS A 5 4.572 6.808 5.293 1.00 0.00 C ATOM 76 NZ LYS A 5 5.482 7.274 4.210 1.00 0.00 N ATOM 0 H LYS A 5 5.027 2.916 1.015 1.00 0.00 H new ATOM 0 HA LYS A 5 3.752 2.371 3.694 1.00 0.00 H new ATOM 0 HB2 LYS A 5 5.215 4.588 3.427 1.00 0.00 H new ATOM 0 HB3 LYS A 5 3.928 5.115 2.359 1.00 0.00 H new ATOM 0 HG2 LYS A 5 2.288 4.469 4.284 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.705 4.369 5.310 1.00 0.00 H new ATOM 0 HD2 LYS A 5 3.232 6.839 3.595 1.00 0.00 H new ATOM 0 HD3 LYS A 5 2.419 6.671 5.138 1.00 0.00 H new ATOM 0 HE2 LYS A 5 4.363 7.607 6.005 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.016 5.987 5.856 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 6.447 6.936 4.398 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 5.156 6.898 3.297 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 5.479 8.313 4.178 1.00 0.00 H new ATOM 90 N LEU A 6 1.500 2.534 2.618 1.00 0.00 N ATOM 91 CA LEU A 6 0.212 2.410 1.869 1.00 0.00 C ATOM 92 C LEU A 6 -0.859 3.303 2.497 1.00 0.00 C ATOM 93 O LEU A 6 -1.042 3.315 3.700 1.00 0.00 O ATOM 94 CB LEU A 6 -0.188 0.930 1.993 1.00 0.00 C ATOM 95 CG LEU A 6 -1.558 0.687 1.333 1.00 0.00 C ATOM 96 CD1 LEU A 6 -1.402 0.647 -0.187 1.00 0.00 C ATOM 97 CD2 LEU A 6 -2.131 -0.646 1.822 1.00 0.00 C ATOM 0 H LEU A 6 1.445 2.318 3.613 1.00 0.00 H new ATOM 0 HA LEU A 6 0.316 2.720 0.829 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.567 0.302 1.520 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -0.228 0.644 3.044 1.00 0.00 H new ATOM 0 HG LEU A 6 -2.235 1.497 1.603 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -2.375 0.475 -0.648 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -0.998 1.597 -0.536 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.722 -0.159 -0.462 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.101 -0.818 1.355 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -1.451 -1.454 1.555 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.250 -0.615 2.905 1.00 0.00 H new ATOM 109 N ILE A 7 -1.595 4.016 1.682 1.00 0.00 N ATOM 110 CA ILE A 7 -2.689 4.868 2.221 1.00 0.00 C ATOM 111 C ILE A 7 -3.940 3.991 2.364 1.00 0.00 C ATOM 112 O ILE A 7 -4.066 2.983 1.692 1.00 0.00 O ATOM 113 CB ILE A 7 -2.867 6.015 1.194 1.00 0.00 C ATOM 114 CG1 ILE A 7 -3.391 7.255 1.917 1.00 0.00 C ATOM 115 CG2 ILE A 7 -3.847 5.637 0.072 1.00 0.00 C ATOM 116 CD1 ILE A 7 -2.241 7.940 2.659 1.00 0.00 C ATOM 0 H ILE A 7 -1.483 4.043 0.669 1.00 0.00 H new ATOM 0 HA ILE A 7 -2.484 5.294 3.203 1.00 0.00 H new ATOM 0 HB ILE A 7 -1.896 6.211 0.739 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.837 7.945 1.201 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -4.175 6.974 2.620 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -3.941 6.470 -0.625 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -3.473 4.761 -0.458 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -4.823 5.411 0.502 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -2.616 8.824 3.174 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -1.815 7.249 3.387 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -1.472 8.235 1.945 1.00 0.00 H new ATOM 128 N ILE A 8 -4.851 4.350 3.224 1.00 0.00 N ATOM 129 CA ILE A 8 -6.074 3.513 3.391 1.00 0.00 C ATOM 130 C ILE A 8 -7.327 4.333 3.079 1.00 0.00 C ATOM 131 O ILE A 8 -8.065 4.716 3.967 1.00 0.00 O ATOM 132 CB ILE A 8 -6.052 3.062 4.856 1.00 0.00 C ATOM 133 CG1 ILE A 8 -4.760 2.270 5.140 1.00 0.00 C ATOM 134 CG2 ILE A 8 -7.270 2.178 5.148 1.00 0.00 C ATOM 135 CD1 ILE A 8 -4.683 1.026 4.247 1.00 0.00 C ATOM 0 H ILE A 8 -4.804 5.180 3.815 1.00 0.00 H new ATOM 0 HA ILE A 8 -6.090 2.660 2.712 1.00 0.00 H new ATOM 0 HB ILE A 8 -6.084 3.942 5.498 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -3.892 2.905 4.964 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -4.731 1.974 6.189 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -7.248 1.861 6.191 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -8.183 2.743 4.960 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -7.246 1.301 4.502 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -3.764 0.480 4.462 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -5.541 0.383 4.443 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -4.688 1.329 3.200 1.00 0.00 H new ATOM 147 N ASN A 9 -7.580 4.589 1.818 1.00 0.00 N ATOM 148 CA ASN A 9 -8.798 5.364 1.443 1.00 0.00 C ATOM 149 C ASN A 9 -9.917 4.388 1.081 1.00 0.00 C ATOM 150 O ASN A 9 -10.577 4.526 0.069 1.00 0.00 O ATOM 151 CB ASN A 9 -8.390 6.202 0.228 1.00 0.00 C ATOM 152 CG ASN A 9 -8.076 7.640 0.657 1.00 0.00 C ATOM 153 OD1 ASN A 9 -8.360 8.038 1.771 1.00 0.00 O ATOM 154 ND2 ASN A 9 -7.496 8.446 -0.190 1.00 0.00 N ATOM 0 H ASN A 9 -6.995 4.294 1.036 1.00 0.00 H new ATOM 0 HA ASN A 9 -9.162 5.998 2.251 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -7.517 5.759 -0.252 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -9.193 6.202 -0.509 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -7.283 9.405 0.083 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -7.256 8.117 -1.125 1.00 0.00 H new ATOM 161 N GLY A 10 -10.119 3.397 1.908 1.00 0.00 N ATOM 162 CA GLY A 10 -11.178 2.385 1.639 1.00 0.00 C ATOM 163 C GLY A 10 -12.282 2.509 2.686 1.00 0.00 C ATOM 164 O GLY A 10 -12.045 2.937 3.800 1.00 0.00 O ATOM 0 H GLY A 10 -9.589 3.245 2.766 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -11.591 2.532 0.641 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -10.751 1.382 1.663 1.00 0.00 H new ATOM 168 N LYS A 11 -13.483 2.122 2.341 1.00 0.00 N ATOM 169 CA LYS A 11 -14.606 2.199 3.324 1.00 0.00 C ATOM 170 C LYS A 11 -14.409 1.168 4.446 1.00 0.00 C ATOM 171 O LYS A 11 -15.101 1.197 5.446 1.00 0.00 O ATOM 172 CB LYS A 11 -15.869 1.882 2.521 1.00 0.00 C ATOM 173 CG LYS A 11 -17.104 2.287 3.330 1.00 0.00 C ATOM 174 CD LYS A 11 -18.299 1.434 2.902 1.00 0.00 C ATOM 175 CE LYS A 11 -19.385 1.501 3.979 1.00 0.00 C ATOM 176 NZ LYS A 11 -20.658 1.219 3.259 1.00 0.00 N ATOM 0 H LYS A 11 -13.735 1.756 1.423 1.00 0.00 H new ATOM 0 HA LYS A 11 -14.663 3.178 3.800 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -15.852 2.416 1.571 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -15.907 0.818 2.288 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -16.913 2.155 4.395 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -17.323 3.343 3.174 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -18.693 1.792 1.951 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -17.986 0.401 2.749 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -19.206 0.769 4.766 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -19.409 2.481 4.455 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -21.451 1.247 3.932 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -20.805 1.936 2.520 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -20.608 0.277 2.822 1.00 0.00 H new ATOM 190 N THR A 12 -13.472 0.256 4.290 1.00 0.00 N ATOM 191 CA THR A 12 -13.238 -0.769 5.347 1.00 0.00 C ATOM 192 C THR A 12 -12.247 -0.241 6.387 1.00 0.00 C ATOM 193 O THR A 12 -12.386 -0.498 7.569 1.00 0.00 O ATOM 194 CB THR A 12 -12.648 -1.968 4.605 1.00 0.00 C ATOM 195 OG1 THR A 12 -13.508 -2.326 3.532 1.00 0.00 O ATOM 196 CG2 THR A 12 -12.510 -3.150 5.566 1.00 0.00 C ATOM 0 H THR A 12 -12.863 0.183 3.475 1.00 0.00 H new ATOM 0 HA THR A 12 -14.151 -1.027 5.883 1.00 0.00 H new ATOM 0 HB THR A 12 -11.665 -1.706 4.214 1.00 0.00 H new ATOM 0 HG1 THR A 12 -13.131 -3.094 3.053 1.00 0.00 H new ATOM 0 HG21 THR A 12 -12.089 -4.004 5.035 1.00 0.00 H new ATOM 0 HG22 THR A 12 -11.851 -2.874 6.389 1.00 0.00 H new ATOM 0 HG23 THR A 12 -13.491 -3.415 5.960 1.00 0.00 H new ATOM 204 N LEU A 13 -11.247 0.492 5.959 1.00 0.00 N ATOM 205 CA LEU A 13 -10.246 1.030 6.933 1.00 0.00 C ATOM 206 C LEU A 13 -9.876 2.476 6.589 1.00 0.00 C ATOM 207 O LEU A 13 -10.265 3.000 5.562 1.00 0.00 O ATOM 208 CB LEU A 13 -9.027 0.115 6.795 1.00 0.00 C ATOM 209 CG LEU A 13 -9.295 -1.208 7.515 1.00 0.00 C ATOM 210 CD1 LEU A 13 -8.400 -2.300 6.927 1.00 0.00 C ATOM 211 CD2 LEU A 13 -8.988 -1.046 9.005 1.00 0.00 C ATOM 0 H LEU A 13 -11.081 0.740 4.983 1.00 0.00 H new ATOM 0 HA LEU A 13 -10.635 1.044 7.951 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -8.815 -0.069 5.742 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -8.147 0.599 7.218 1.00 0.00 H new ATOM 0 HG LEU A 13 -10.341 -1.487 7.386 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -8.591 -3.242 7.440 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -8.616 -2.415 5.865 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -7.354 -2.022 7.056 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -9.178 -1.988 9.520 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -7.942 -0.767 9.133 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -9.625 -0.267 9.425 1.00 0.00 H new ATOM 223 N LYS A 14 -9.125 3.121 7.447 1.00 0.00 N ATOM 224 CA LYS A 14 -8.718 4.536 7.188 1.00 0.00 C ATOM 225 C LYS A 14 -7.378 4.832 7.871 1.00 0.00 C ATOM 226 O LYS A 14 -7.156 4.460 9.008 1.00 0.00 O ATOM 227 CB LYS A 14 -9.836 5.389 7.799 1.00 0.00 C ATOM 228 CG LYS A 14 -10.697 5.989 6.684 1.00 0.00 C ATOM 229 CD LYS A 14 -12.043 6.432 7.261 1.00 0.00 C ATOM 230 CE LYS A 14 -11.829 7.616 8.206 1.00 0.00 C ATOM 231 NZ LYS A 14 -11.732 8.805 7.316 1.00 0.00 N ATOM 0 H LYS A 14 -8.775 2.726 8.320 1.00 0.00 H new ATOM 0 HA LYS A 14 -8.585 4.742 6.126 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -10.453 4.779 8.459 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -9.407 6.185 8.409 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -10.185 6.839 6.232 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -10.852 5.254 5.894 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -12.721 6.714 6.455 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -12.511 5.606 7.796 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -12.656 7.715 8.909 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -10.922 7.490 8.797 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -10.935 9.401 7.618 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -11.579 8.493 6.336 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -12.614 9.353 7.371 1.00 0.00 H new ATOM 245 N GLY A 15 -6.484 5.497 7.181 1.00 0.00 N ATOM 246 CA GLY A 15 -5.155 5.819 7.779 1.00 0.00 C ATOM 247 C GLY A 15 -4.043 5.319 6.853 1.00 0.00 C ATOM 248 O GLY A 15 -4.178 5.338 5.644 1.00 0.00 O ATOM 0 H GLY A 15 -6.620 5.831 6.227 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -5.062 6.895 7.928 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -5.063 5.352 8.760 1.00 0.00 H new ATOM 252 N GLU A 16 -2.947 4.872 7.414 1.00 0.00 N ATOM 253 CA GLU A 16 -1.819 4.368 6.571 1.00 0.00 C ATOM 254 C GLU A 16 -1.097 3.215 7.278 1.00 0.00 C ATOM 255 O GLU A 16 -1.435 2.848 8.388 1.00 0.00 O ATOM 256 CB GLU A 16 -0.884 5.570 6.391 1.00 0.00 C ATOM 257 CG GLU A 16 -0.389 6.065 7.756 1.00 0.00 C ATOM 258 CD GLU A 16 -0.250 7.588 7.730 1.00 0.00 C ATOM 259 OE1 GLU A 16 -1.104 8.231 7.143 1.00 0.00 O ATOM 260 OE2 GLU A 16 0.708 8.085 8.298 1.00 0.00 O ATOM 0 H GLU A 16 -2.784 4.834 8.420 1.00 0.00 H new ATOM 0 HA GLU A 16 -2.164 3.979 5.613 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -0.035 5.289 5.768 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -1.408 6.373 5.873 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -1.088 5.767 8.538 1.00 0.00 H new ATOM 0 HG3 GLU A 16 0.571 5.606 7.994 1.00 0.00 H new ATOM 267 N THR A 17 -0.104 2.646 6.640 1.00 0.00 N ATOM 268 CA THR A 17 0.650 1.516 7.265 1.00 0.00 C ATOM 269 C THR A 17 2.020 1.362 6.597 1.00 0.00 C ATOM 270 O THR A 17 2.200 1.711 5.445 1.00 0.00 O ATOM 271 CB THR A 17 -0.211 0.276 7.014 1.00 0.00 C ATOM 272 OG1 THR A 17 -1.506 0.483 7.561 1.00 0.00 O ATOM 273 CG2 THR A 17 0.437 -0.942 7.676 1.00 0.00 C ATOM 0 H THR A 17 0.218 2.917 5.711 1.00 0.00 H new ATOM 0 HA THR A 17 0.830 1.678 8.328 1.00 0.00 H new ATOM 0 HB THR A 17 -0.293 0.101 5.941 1.00 0.00 H new ATOM 0 HG1 THR A 17 -1.482 1.241 8.182 1.00 0.00 H new ATOM 0 HG21 THR A 17 -0.178 -1.824 7.496 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.430 -1.100 7.255 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.521 -0.771 8.749 1.00 0.00 H new ATOM 281 N THR A 18 2.984 0.842 7.314 1.00 0.00 N ATOM 282 CA THR A 18 4.348 0.662 6.729 1.00 0.00 C ATOM 283 C THR A 18 4.790 -0.800 6.848 1.00 0.00 C ATOM 284 O THR A 18 4.230 -1.566 7.609 1.00 0.00 O ATOM 285 CB THR A 18 5.258 1.565 7.563 1.00 0.00 C ATOM 286 OG1 THR A 18 4.978 1.371 8.943 1.00 0.00 O ATOM 287 CG2 THR A 18 5.008 3.027 7.190 1.00 0.00 C ATOM 0 H THR A 18 2.885 0.534 8.281 1.00 0.00 H new ATOM 0 HA THR A 18 4.378 0.916 5.670 1.00 0.00 H new ATOM 0 HB THR A 18 6.300 1.315 7.365 1.00 0.00 H new ATOM 0 HG1 THR A 18 5.561 1.948 9.479 1.00 0.00 H new ATOM 0 HG21 THR A 18 5.657 3.670 7.785 1.00 0.00 H new ATOM 0 HG22 THR A 18 5.222 3.174 6.131 1.00 0.00 H new ATOM 0 HG23 THR A 18 3.966 3.280 7.388 1.00 0.00 H new ATOM 295 N THR A 19 5.794 -1.186 6.100 1.00 0.00 N ATOM 296 CA THR A 19 6.285 -2.596 6.162 1.00 0.00 C ATOM 297 C THR A 19 7.783 -2.650 5.839 1.00 0.00 C ATOM 298 O THR A 19 8.437 -1.630 5.725 1.00 0.00 O ATOM 299 CB THR A 19 5.474 -3.351 5.100 1.00 0.00 C ATOM 300 OG1 THR A 19 5.883 -4.712 5.076 1.00 0.00 O ATOM 301 CG2 THR A 19 5.701 -2.726 3.719 1.00 0.00 C ATOM 0 H THR A 19 6.295 -0.583 5.448 1.00 0.00 H new ATOM 0 HA THR A 19 6.159 -3.033 7.153 1.00 0.00 H new ATOM 0 HB THR A 19 4.415 -3.287 5.348 1.00 0.00 H new ATOM 0 HG1 THR A 19 5.920 -5.026 4.148 1.00 0.00 H new ATOM 0 HG21 THR A 19 5.121 -3.270 2.974 1.00 0.00 H new ATOM 0 HG22 THR A 19 5.384 -1.683 3.735 1.00 0.00 H new ATOM 0 HG23 THR A 19 6.760 -2.780 3.465 1.00 0.00 H new ATOM 309 N GLU A 20 8.325 -3.832 5.686 1.00 0.00 N ATOM 310 CA GLU A 20 9.779 -3.958 5.363 1.00 0.00 C ATOM 311 C GLU A 20 9.971 -4.778 4.081 1.00 0.00 C ATOM 312 O GLU A 20 9.952 -5.994 4.097 1.00 0.00 O ATOM 313 CB GLU A 20 10.410 -4.665 6.571 1.00 0.00 C ATOM 314 CG GLU A 20 9.742 -6.029 6.809 1.00 0.00 C ATOM 315 CD GLU A 20 9.160 -6.087 8.225 1.00 0.00 C ATOM 316 OE1 GLU A 20 9.813 -5.600 9.133 1.00 0.00 O ATOM 317 OE2 GLU A 20 8.072 -6.617 8.376 1.00 0.00 O ATOM 0 H GLU A 20 7.823 -4.716 5.771 1.00 0.00 H new ATOM 0 HA GLU A 20 10.244 -2.988 5.185 1.00 0.00 H new ATOM 0 HB2 GLU A 20 11.478 -4.802 6.402 1.00 0.00 H new ATOM 0 HB3 GLU A 20 10.305 -4.042 7.459 1.00 0.00 H new ATOM 0 HG2 GLU A 20 8.952 -6.189 6.075 1.00 0.00 H new ATOM 0 HG3 GLU A 20 10.470 -6.829 6.673 1.00 0.00 H new ATOM 324 N ALA A 21 10.158 -4.112 2.969 1.00 0.00 N ATOM 325 CA ALA A 21 10.355 -4.835 1.679 1.00 0.00 C ATOM 326 C ALA A 21 11.616 -4.322 0.984 1.00 0.00 C ATOM 327 O ALA A 21 11.978 -3.169 1.116 1.00 0.00 O ATOM 328 CB ALA A 21 9.116 -4.507 0.844 1.00 0.00 C ATOM 0 H ALA A 21 10.182 -3.095 2.901 1.00 0.00 H new ATOM 0 HA ALA A 21 10.476 -5.909 1.820 1.00 0.00 H new ATOM 0 HB1 ALA A 21 9.187 -5.004 -0.123 1.00 0.00 H new ATOM 0 HB2 ALA A 21 8.224 -4.853 1.365 1.00 0.00 H new ATOM 0 HB3 ALA A 21 9.053 -3.429 0.694 1.00 0.00 H new ATOM 334 N VAL A 22 12.285 -5.171 0.249 1.00 0.00 N ATOM 335 CA VAL A 22 13.527 -4.731 -0.456 1.00 0.00 C ATOM 336 C VAL A 22 13.190 -3.646 -1.487 1.00 0.00 C ATOM 337 O VAL A 22 13.948 -2.716 -1.691 1.00 0.00 O ATOM 338 CB VAL A 22 14.082 -5.992 -1.135 1.00 0.00 C ATOM 339 CG1 VAL A 22 13.078 -6.532 -2.161 1.00 0.00 C ATOM 340 CG2 VAL A 22 15.395 -5.650 -1.842 1.00 0.00 C ATOM 0 H VAL A 22 12.027 -6.147 0.106 1.00 0.00 H new ATOM 0 HA VAL A 22 14.259 -4.298 0.226 1.00 0.00 H new ATOM 0 HB VAL A 22 14.256 -6.755 -0.376 1.00 0.00 H new ATOM 0 HG11 VAL A 22 13.486 -7.426 -2.634 1.00 0.00 H new ATOM 0 HG12 VAL A 22 12.143 -6.781 -1.659 1.00 0.00 H new ATOM 0 HG13 VAL A 22 12.890 -5.773 -2.921 1.00 0.00 H new ATOM 0 HG21 VAL A 22 15.792 -6.543 -2.325 1.00 0.00 H new ATOM 0 HG22 VAL A 22 15.214 -4.881 -2.593 1.00 0.00 H new ATOM 0 HG23 VAL A 22 16.116 -5.282 -1.112 1.00 0.00 H new ATOM 350 N ASP A 23 12.055 -3.760 -2.130 1.00 0.00 N ATOM 351 CA ASP A 23 11.652 -2.739 -3.145 1.00 0.00 C ATOM 352 C ASP A 23 10.193 -2.957 -3.560 1.00 0.00 C ATOM 353 O ASP A 23 9.502 -3.793 -3.011 1.00 0.00 O ATOM 354 CB ASP A 23 12.590 -2.961 -4.332 1.00 0.00 C ATOM 355 CG ASP A 23 12.798 -1.638 -5.073 1.00 0.00 C ATOM 356 OD1 ASP A 23 11.902 -1.243 -5.801 1.00 0.00 O ATOM 357 OD2 ASP A 23 13.848 -1.043 -4.899 1.00 0.00 O ATOM 0 H ASP A 23 11.388 -4.519 -1.995 1.00 0.00 H new ATOM 0 HA ASP A 23 11.724 -1.722 -2.759 1.00 0.00 H new ATOM 0 HB2 ASP A 23 13.547 -3.350 -3.985 1.00 0.00 H new ATOM 0 HB3 ASP A 23 12.169 -3.706 -5.007 1.00 0.00 H new ATOM 362 N ALA A 24 9.721 -2.203 -4.522 1.00 0.00 N ATOM 363 CA ALA A 24 8.302 -2.347 -4.978 1.00 0.00 C ATOM 364 C ALA A 24 7.994 -3.797 -5.373 1.00 0.00 C ATOM 365 O ALA A 24 6.860 -4.233 -5.320 1.00 0.00 O ATOM 366 CB ALA A 24 8.176 -1.429 -6.196 1.00 0.00 C ATOM 0 H ALA A 24 10.260 -1.490 -5.014 1.00 0.00 H new ATOM 0 HA ALA A 24 7.600 -2.084 -4.187 1.00 0.00 H new ATOM 0 HB1 ALA A 24 7.160 -1.481 -6.587 1.00 0.00 H new ATOM 0 HB2 ALA A 24 8.400 -0.403 -5.903 1.00 0.00 H new ATOM 0 HB3 ALA A 24 8.878 -1.748 -6.966 1.00 0.00 H new ATOM 372 N ALA A 25 8.995 -4.541 -5.770 1.00 0.00 N ATOM 373 CA ALA A 25 8.762 -5.964 -6.174 1.00 0.00 C ATOM 374 C ALA A 25 8.193 -6.764 -4.998 1.00 0.00 C ATOM 375 O ALA A 25 7.470 -7.725 -5.185 1.00 0.00 O ATOM 376 CB ALA A 25 10.139 -6.502 -6.570 1.00 0.00 C ATOM 0 H ALA A 25 9.963 -4.226 -5.832 1.00 0.00 H new ATOM 0 HA ALA A 25 8.045 -6.044 -6.991 1.00 0.00 H new ATOM 0 HB1 ALA A 25 10.048 -7.543 -6.879 1.00 0.00 H new ATOM 0 HB2 ALA A 25 10.536 -5.912 -7.396 1.00 0.00 H new ATOM 0 HB3 ALA A 25 10.815 -6.434 -5.718 1.00 0.00 H new ATOM 382 N THR A 26 8.515 -6.373 -3.792 1.00 0.00 N ATOM 383 CA THR A 26 7.997 -7.106 -2.597 1.00 0.00 C ATOM 384 C THR A 26 7.027 -6.222 -1.805 1.00 0.00 C ATOM 385 O THR A 26 6.161 -6.712 -1.105 1.00 0.00 O ATOM 386 CB THR A 26 9.237 -7.423 -1.760 1.00 0.00 C ATOM 387 OG1 THR A 26 10.284 -7.861 -2.615 1.00 0.00 O ATOM 388 CG2 THR A 26 8.908 -8.522 -0.749 1.00 0.00 C ATOM 0 H THR A 26 9.116 -5.576 -3.582 1.00 0.00 H new ATOM 0 HA THR A 26 7.448 -8.006 -2.874 1.00 0.00 H new ATOM 0 HB THR A 26 9.553 -6.527 -1.226 1.00 0.00 H new ATOM 0 HG1 THR A 26 10.863 -8.486 -2.130 1.00 0.00 H new ATOM 0 HG21 THR A 26 9.793 -8.746 -0.154 1.00 0.00 H new ATOM 0 HG22 THR A 26 8.106 -8.184 -0.093 1.00 0.00 H new ATOM 0 HG23 THR A 26 8.590 -9.420 -1.278 1.00 0.00 H new ATOM 396 N ALA A 27 7.170 -4.924 -1.908 1.00 0.00 N ATOM 397 CA ALA A 27 6.260 -3.998 -1.160 1.00 0.00 C ATOM 398 C ALA A 27 4.801 -4.245 -1.555 1.00 0.00 C ATOM 399 O ALA A 27 3.981 -4.612 -0.734 1.00 0.00 O ATOM 400 CB ALA A 27 6.690 -2.591 -1.573 1.00 0.00 C ATOM 0 H ALA A 27 7.879 -4.463 -2.479 1.00 0.00 H new ATOM 0 HA ALA A 27 6.327 -4.146 -0.082 1.00 0.00 H new ATOM 0 HB1 ALA A 27 6.067 -1.856 -1.064 1.00 0.00 H new ATOM 0 HB2 ALA A 27 7.733 -2.434 -1.299 1.00 0.00 H new ATOM 0 HB3 ALA A 27 6.577 -2.478 -2.651 1.00 0.00 H new ATOM 406 N GLU A 28 4.475 -4.047 -2.808 1.00 0.00 N ATOM 407 CA GLU A 28 3.067 -4.271 -3.269 1.00 0.00 C ATOM 408 C GLU A 28 2.637 -5.708 -2.971 1.00 0.00 C ATOM 409 O GLU A 28 1.495 -5.961 -2.653 1.00 0.00 O ATOM 410 CB GLU A 28 3.091 -4.018 -4.778 1.00 0.00 C ATOM 411 CG GLU A 28 1.711 -3.546 -5.238 1.00 0.00 C ATOM 412 CD GLU A 28 1.557 -3.800 -6.738 1.00 0.00 C ATOM 413 OE1 GLU A 28 1.913 -2.923 -7.507 1.00 0.00 O ATOM 414 OE2 GLU A 28 1.085 -4.868 -7.092 1.00 0.00 O ATOM 0 H GLU A 28 5.123 -3.740 -3.534 1.00 0.00 H new ATOM 0 HA GLU A 28 2.359 -3.615 -2.762 1.00 0.00 H new ATOM 0 HB2 GLU A 28 3.843 -3.267 -5.020 1.00 0.00 H new ATOM 0 HB3 GLU A 28 3.370 -4.930 -5.306 1.00 0.00 H new ATOM 0 HG2 GLU A 28 0.932 -4.074 -4.687 1.00 0.00 H new ATOM 0 HG3 GLU A 28 1.588 -2.484 -5.024 1.00 0.00 H new ATOM 421 N LYS A 29 3.545 -6.648 -3.057 1.00 0.00 N ATOM 422 CA LYS A 29 3.184 -8.073 -2.766 1.00 0.00 C ATOM 423 C LYS A 29 2.624 -8.192 -1.344 1.00 0.00 C ATOM 424 O LYS A 29 1.708 -8.951 -1.088 1.00 0.00 O ATOM 425 CB LYS A 29 4.489 -8.857 -2.899 1.00 0.00 C ATOM 426 CG LYS A 29 4.178 -10.339 -3.112 1.00 0.00 C ATOM 427 CD LYS A 29 5.449 -11.071 -3.551 1.00 0.00 C ATOM 428 CE LYS A 29 5.656 -10.880 -5.056 1.00 0.00 C ATOM 429 NZ LYS A 29 6.119 -12.206 -5.553 1.00 0.00 N ATOM 0 H LYS A 29 4.519 -6.492 -3.316 1.00 0.00 H new ATOM 0 HA LYS A 29 2.419 -8.451 -3.444 1.00 0.00 H new ATOM 0 HB2 LYS A 29 5.072 -8.473 -3.737 1.00 0.00 H new ATOM 0 HB3 LYS A 29 5.096 -8.728 -2.003 1.00 0.00 H new ATOM 0 HG2 LYS A 29 3.794 -10.777 -2.191 1.00 0.00 H new ATOM 0 HG3 LYS A 29 3.401 -10.453 -3.868 1.00 0.00 H new ATOM 0 HD2 LYS A 29 6.310 -10.687 -3.003 1.00 0.00 H new ATOM 0 HD3 LYS A 29 5.369 -12.132 -3.316 1.00 0.00 H new ATOM 0 HE2 LYS A 29 4.731 -10.576 -5.546 1.00 0.00 H new ATOM 0 HE3 LYS A 29 6.394 -10.103 -5.257 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 6.282 -12.155 -6.579 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 7.005 -12.466 -5.074 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 5.394 -12.924 -5.354 1.00 0.00 H new ATOM 443 N VAL A 30 3.166 -7.435 -0.425 1.00 0.00 N ATOM 444 CA VAL A 30 2.672 -7.481 0.982 1.00 0.00 C ATOM 445 C VAL A 30 1.464 -6.552 1.135 1.00 0.00 C ATOM 446 O VAL A 30 0.443 -6.933 1.677 1.00 0.00 O ATOM 447 CB VAL A 30 3.850 -6.988 1.830 1.00 0.00 C ATOM 448 CG1 VAL A 30 3.444 -6.919 3.306 1.00 0.00 C ATOM 449 CG2 VAL A 30 5.025 -7.956 1.674 1.00 0.00 C ATOM 0 H VAL A 30 3.933 -6.784 -0.591 1.00 0.00 H new ATOM 0 HA VAL A 30 2.349 -8.477 1.283 1.00 0.00 H new ATOM 0 HB VAL A 30 4.141 -5.993 1.493 1.00 0.00 H new ATOM 0 HG11 VAL A 30 4.288 -6.568 3.899 1.00 0.00 H new ATOM 0 HG12 VAL A 30 2.607 -6.230 3.421 1.00 0.00 H new ATOM 0 HG13 VAL A 30 3.147 -7.910 3.648 1.00 0.00 H new ATOM 0 HG21 VAL A 30 5.865 -7.609 2.276 1.00 0.00 H new ATOM 0 HG22 VAL A 30 4.725 -8.949 2.008 1.00 0.00 H new ATOM 0 HG23 VAL A 30 5.323 -8.001 0.626 1.00 0.00 H new ATOM 459 N PHE A 31 1.577 -5.338 0.661 1.00 0.00 N ATOM 460 CA PHE A 31 0.437 -4.378 0.777 1.00 0.00 C ATOM 461 C PHE A 31 -0.772 -4.906 0.005 1.00 0.00 C ATOM 462 O PHE A 31 -1.902 -4.756 0.432 1.00 0.00 O ATOM 463 CB PHE A 31 0.939 -3.068 0.164 1.00 0.00 C ATOM 464 CG PHE A 31 1.702 -2.271 1.201 1.00 0.00 C ATOM 465 CD1 PHE A 31 1.139 -2.030 2.463 1.00 0.00 C ATOM 466 CD2 PHE A 31 2.971 -1.768 0.896 1.00 0.00 C ATOM 467 CE1 PHE A 31 1.846 -1.289 3.416 1.00 0.00 C ATOM 468 CE2 PHE A 31 3.678 -1.027 1.850 1.00 0.00 C ATOM 469 CZ PHE A 31 3.116 -0.787 3.109 1.00 0.00 C ATOM 0 H PHE A 31 2.408 -4.970 0.199 1.00 0.00 H new ATOM 0 HA PHE A 31 0.122 -4.239 1.811 1.00 0.00 H new ATOM 0 HB2 PHE A 31 1.582 -3.279 -0.690 1.00 0.00 H new ATOM 0 HB3 PHE A 31 0.097 -2.485 -0.208 1.00 0.00 H new ATOM 0 HD1 PHE A 31 0.159 -2.417 2.699 1.00 0.00 H new ATOM 0 HD2 PHE A 31 3.405 -1.951 -0.076 1.00 0.00 H new ATOM 0 HE1 PHE A 31 1.412 -1.104 4.388 1.00 0.00 H new ATOM 0 HE2 PHE A 31 4.658 -0.640 1.614 1.00 0.00 H new ATOM 0 HZ PHE A 31 3.662 -0.214 3.844 1.00 0.00 H new ATOM 479 N LYS A 32 -0.542 -5.534 -1.123 1.00 0.00 N ATOM 480 CA LYS A 32 -1.683 -6.085 -1.917 1.00 0.00 C ATOM 481 C LYS A 32 -2.398 -7.156 -1.092 1.00 0.00 C ATOM 482 O LYS A 32 -3.609 -7.158 -0.974 1.00 0.00 O ATOM 483 CB LYS A 32 -1.057 -6.702 -3.169 1.00 0.00 C ATOM 484 CG LYS A 32 -2.159 -7.245 -4.080 1.00 0.00 C ATOM 485 CD LYS A 32 -1.576 -7.574 -5.464 1.00 0.00 C ATOM 486 CE LYS A 32 -2.336 -6.801 -6.546 1.00 0.00 C ATOM 487 NZ LYS A 32 -3.558 -7.611 -6.807 1.00 0.00 N ATOM 0 H LYS A 32 0.382 -5.688 -1.526 1.00 0.00 H new ATOM 0 HA LYS A 32 -2.415 -5.321 -2.179 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -0.468 -5.954 -3.700 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -0.375 -7.504 -2.889 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -2.600 -8.139 -3.639 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -2.958 -6.510 -4.177 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -0.518 -7.314 -5.494 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -1.646 -8.645 -5.653 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -2.592 -5.797 -6.208 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -1.735 -6.690 -7.449 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -4.133 -7.146 -7.539 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -3.283 -8.559 -7.133 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -4.113 -7.694 -5.932 1.00 0.00 H new ATOM 501 N GLN A 33 -1.645 -8.056 -0.506 1.00 0.00 N ATOM 502 CA GLN A 33 -2.266 -9.123 0.336 1.00 0.00 C ATOM 503 C GLN A 33 -2.963 -8.480 1.531 1.00 0.00 C ATOM 504 O GLN A 33 -3.996 -8.931 1.987 1.00 0.00 O ATOM 505 CB GLN A 33 -1.107 -10.008 0.793 1.00 0.00 C ATOM 506 CG GLN A 33 -1.654 -11.339 1.313 1.00 0.00 C ATOM 507 CD GLN A 33 -2.162 -12.175 0.137 1.00 0.00 C ATOM 508 OE1 GLN A 33 -1.623 -12.107 -0.950 1.00 0.00 O ATOM 509 NE2 GLN A 33 -3.183 -12.968 0.310 1.00 0.00 N ATOM 0 H GLN A 33 -0.628 -8.096 -0.575 1.00 0.00 H new ATOM 0 HA GLN A 33 -3.014 -9.703 -0.205 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -0.421 -10.184 -0.036 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -0.539 -9.506 1.576 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -0.874 -11.881 1.848 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -2.462 -11.160 2.022 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -3.635 -13.025 1.222 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -3.529 -13.531 -0.467 1.00 0.00 H new ATOM 518 N TYR A 34 -2.401 -7.413 2.017 1.00 0.00 N ATOM 519 CA TYR A 34 -3.010 -6.687 3.172 1.00 0.00 C ATOM 520 C TYR A 34 -4.354 -6.094 2.725 1.00 0.00 C ATOM 521 O TYR A 34 -5.379 -6.316 3.343 1.00 0.00 O ATOM 522 CB TYR A 34 -1.981 -5.591 3.528 1.00 0.00 C ATOM 523 CG TYR A 34 -2.610 -4.499 4.368 1.00 0.00 C ATOM 524 CD1 TYR A 34 -2.677 -4.634 5.757 1.00 0.00 C ATOM 525 CD2 TYR A 34 -3.126 -3.355 3.748 1.00 0.00 C ATOM 526 CE1 TYR A 34 -3.261 -3.623 6.530 1.00 0.00 C ATOM 527 CE2 TYR A 34 -3.710 -2.344 4.518 1.00 0.00 C ATOM 528 CZ TYR A 34 -3.778 -2.478 5.910 1.00 0.00 C ATOM 529 OH TYR A 34 -4.353 -1.481 6.671 1.00 0.00 O ATOM 0 H TYR A 34 -1.536 -7.005 1.662 1.00 0.00 H new ATOM 0 HA TYR A 34 -3.216 -7.319 4.036 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -1.146 -6.035 4.070 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -1.574 -5.160 2.613 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -2.279 -5.517 6.234 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -3.073 -3.253 2.674 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -3.313 -3.726 7.604 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -4.108 -1.461 4.040 1.00 0.00 H new ATOM 0 HH TYR A 34 -3.931 -1.460 7.555 1.00 0.00 H new ATOM 539 N ALA A 35 -4.346 -5.347 1.652 1.00 0.00 N ATOM 540 CA ALA A 35 -5.613 -4.738 1.148 1.00 0.00 C ATOM 541 C ALA A 35 -6.576 -5.838 0.697 1.00 0.00 C ATOM 542 O ALA A 35 -7.748 -5.816 1.016 1.00 0.00 O ATOM 543 CB ALA A 35 -5.198 -3.869 -0.040 1.00 0.00 C ATOM 0 H ALA A 35 -3.515 -5.132 1.102 1.00 0.00 H new ATOM 0 HA ALA A 35 -6.125 -4.155 1.914 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -6.079 -3.387 -0.464 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -4.494 -3.107 0.295 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -4.725 -4.492 -0.799 1.00 0.00 H new ATOM 549 N ASN A 36 -6.085 -6.802 -0.044 1.00 0.00 N ATOM 550 CA ASN A 36 -6.963 -7.911 -0.521 1.00 0.00 C ATOM 551 C ASN A 36 -7.593 -8.642 0.670 1.00 0.00 C ATOM 552 O ASN A 36 -8.735 -9.057 0.619 1.00 0.00 O ATOM 553 CB ASN A 36 -6.042 -8.853 -1.301 1.00 0.00 C ATOM 554 CG ASN A 36 -6.879 -9.944 -1.971 1.00 0.00 C ATOM 555 OD1 ASN A 36 -6.647 -11.118 -1.762 1.00 0.00 O ATOM 556 ND2 ASN A 36 -7.850 -9.604 -2.775 1.00 0.00 N ATOM 0 H ASN A 36 -5.111 -6.867 -0.339 1.00 0.00 H new ATOM 0 HA ASN A 36 -7.782 -7.544 -1.139 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -5.485 -8.294 -2.053 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -5.310 -9.302 -0.630 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -8.413 -10.324 -3.227 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -8.045 -8.618 -2.951 1.00 0.00 H new ATOM 563 N ASP A 37 -6.853 -8.796 1.739 1.00 0.00 N ATOM 564 CA ASP A 37 -7.403 -9.496 2.942 1.00 0.00 C ATOM 565 C ASP A 37 -8.549 -8.679 3.543 1.00 0.00 C ATOM 566 O ASP A 37 -9.645 -9.175 3.729 1.00 0.00 O ATOM 567 CB ASP A 37 -6.235 -9.589 3.927 1.00 0.00 C ATOM 568 CG ASP A 37 -6.669 -10.382 5.161 1.00 0.00 C ATOM 569 OD1 ASP A 37 -6.729 -11.597 5.069 1.00 0.00 O ATOM 570 OD2 ASP A 37 -6.933 -9.761 6.178 1.00 0.00 O ATOM 0 H ASP A 37 -5.892 -8.468 1.832 1.00 0.00 H new ATOM 0 HA ASP A 37 -7.802 -10.481 2.699 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -5.382 -10.074 3.452 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -5.911 -8.590 4.219 1.00 0.00 H new ATOM 575 N ASN A 38 -8.303 -7.428 3.842 1.00 0.00 N ATOM 576 CA ASN A 38 -9.376 -6.568 4.428 1.00 0.00 C ATOM 577 C ASN A 38 -10.449 -6.284 3.373 1.00 0.00 C ATOM 578 O ASN A 38 -11.629 -6.449 3.616 1.00 0.00 O ATOM 579 CB ASN A 38 -8.674 -5.273 4.843 1.00 0.00 C ATOM 580 CG ASN A 38 -7.712 -5.561 5.996 1.00 0.00 C ATOM 581 OD1 ASN A 38 -8.102 -5.547 7.147 1.00 0.00 O ATOM 582 ND2 ASN A 38 -6.460 -5.825 5.735 1.00 0.00 N ATOM 0 H ASN A 38 -7.405 -6.965 3.705 1.00 0.00 H new ATOM 0 HA ASN A 38 -9.873 -7.044 5.273 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -8.129 -4.855 3.997 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -9.410 -4.529 5.147 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -5.810 -6.019 6.497 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -6.132 -5.837 4.769 1.00 0.00 H new ATOM 589 N GLY A 39 -10.041 -5.866 2.202 1.00 0.00 N ATOM 590 CA GLY A 39 -11.025 -5.576 1.119 1.00 0.00 C ATOM 591 C GLY A 39 -10.771 -4.181 0.544 1.00 0.00 C ATOM 592 O GLY A 39 -11.665 -3.357 0.484 1.00 0.00 O ATOM 0 H GLY A 39 -9.065 -5.713 1.950 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -10.942 -6.324 0.331 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -12.040 -5.638 1.512 1.00 0.00 H new ATOM 596 N ILE A 40 -9.562 -3.911 0.113 1.00 0.00 N ATOM 597 CA ILE A 40 -9.255 -2.568 -0.468 1.00 0.00 C ATOM 598 C ILE A 40 -8.776 -2.714 -1.917 1.00 0.00 C ATOM 599 O ILE A 40 -7.623 -2.479 -2.226 1.00 0.00 O ATOM 600 CB ILE A 40 -8.155 -1.973 0.424 1.00 0.00 C ATOM 601 CG1 ILE A 40 -8.717 -1.788 1.840 1.00 0.00 C ATOM 602 CG2 ILE A 40 -7.707 -0.610 -0.134 1.00 0.00 C ATOM 603 CD1 ILE A 40 -7.625 -1.269 2.781 1.00 0.00 C ATOM 0 H ILE A 40 -8.777 -4.562 0.139 1.00 0.00 H new ATOM 0 HA ILE A 40 -10.132 -1.922 -0.494 1.00 0.00 H new ATOM 0 HB ILE A 40 -7.296 -2.644 0.446 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -9.552 -1.087 1.819 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -9.106 -2.736 2.211 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -6.927 -0.194 0.504 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -7.319 -0.740 -1.144 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -8.558 0.071 -0.157 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -8.037 -1.142 3.782 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -6.804 -1.985 2.815 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -7.256 -0.310 2.417 1.00 0.00 H new ATOM 615 N ASP A 41 -9.664 -3.075 -2.807 1.00 0.00 N ATOM 616 CA ASP A 41 -9.282 -3.209 -4.244 1.00 0.00 C ATOM 617 C ASP A 41 -9.607 -1.898 -4.961 1.00 0.00 C ATOM 618 O ASP A 41 -10.241 -1.882 -5.999 1.00 0.00 O ATOM 619 CB ASP A 41 -10.144 -4.352 -4.783 1.00 0.00 C ATOM 620 CG ASP A 41 -9.552 -5.691 -4.341 1.00 0.00 C ATOM 621 OD1 ASP A 41 -9.102 -5.773 -3.210 1.00 0.00 O ATOM 622 OD2 ASP A 41 -9.558 -6.612 -5.141 1.00 0.00 O ATOM 0 H ASP A 41 -10.641 -3.283 -2.599 1.00 0.00 H new ATOM 0 HA ASP A 41 -8.221 -3.414 -4.389 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -11.166 -4.255 -4.416 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -10.191 -4.304 -5.871 1.00 0.00 H new ATOM 627 N GLY A 42 -9.190 -0.799 -4.391 1.00 0.00 N ATOM 628 CA GLY A 42 -9.476 0.531 -4.992 1.00 0.00 C ATOM 629 C GLY A 42 -8.583 0.778 -6.204 1.00 0.00 C ATOM 630 O GLY A 42 -8.351 -0.100 -7.014 1.00 0.00 O ATOM 0 H GLY A 42 -8.656 -0.769 -3.522 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -10.523 0.584 -5.289 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -9.315 1.313 -4.250 1.00 0.00 H new ATOM 634 N GLU A 43 -8.077 1.978 -6.320 1.00 0.00 N ATOM 635 CA GLU A 43 -7.191 2.321 -7.458 1.00 0.00 C ATOM 636 C GLU A 43 -5.772 2.517 -6.939 1.00 0.00 C ATOM 637 O GLU A 43 -5.497 3.441 -6.197 1.00 0.00 O ATOM 638 CB GLU A 43 -7.750 3.625 -8.030 1.00 0.00 C ATOM 639 CG GLU A 43 -9.070 3.343 -8.752 1.00 0.00 C ATOM 640 CD GLU A 43 -8.785 2.643 -10.082 1.00 0.00 C ATOM 641 OE1 GLU A 43 -8.289 3.301 -10.981 1.00 0.00 O ATOM 642 OE2 GLU A 43 -9.069 1.460 -10.179 1.00 0.00 O ATOM 0 H GLU A 43 -8.245 2.740 -5.664 1.00 0.00 H new ATOM 0 HA GLU A 43 -7.158 1.543 -8.220 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -7.909 4.347 -7.229 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -7.033 4.068 -8.721 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -9.711 2.718 -8.130 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -9.607 4.275 -8.927 1.00 0.00 H new ATOM 649 N TRP A 44 -4.881 1.632 -7.293 1.00 0.00 N ATOM 650 CA TRP A 44 -3.492 1.732 -6.789 1.00 0.00 C ATOM 651 C TRP A 44 -2.633 2.683 -7.614 1.00 0.00 C ATOM 652 O TRP A 44 -2.728 2.758 -8.824 1.00 0.00 O ATOM 653 CB TRP A 44 -2.941 0.315 -6.855 1.00 0.00 C ATOM 654 CG TRP A 44 -3.503 -0.449 -5.709 1.00 0.00 C ATOM 655 CD1 TRP A 44 -4.783 -0.873 -5.616 1.00 0.00 C ATOM 656 CD2 TRP A 44 -2.839 -0.863 -4.484 1.00 0.00 C ATOM 657 NE1 TRP A 44 -4.946 -1.527 -4.409 1.00 0.00 N ATOM 658 CE2 TRP A 44 -3.775 -1.546 -3.676 1.00 0.00 C ATOM 659 CE3 TRP A 44 -1.526 -0.716 -4.001 1.00 0.00 C ATOM 660 CZ2 TRP A 44 -3.424 -2.062 -2.432 1.00 0.00 C ATOM 661 CZ3 TRP A 44 -1.168 -1.237 -2.747 1.00 0.00 C ATOM 662 CH2 TRP A 44 -2.117 -1.908 -1.963 1.00 0.00 C ATOM 0 H TRP A 44 -5.061 0.842 -7.913 1.00 0.00 H new ATOM 0 HA TRP A 44 -3.479 2.141 -5.779 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -3.214 -0.157 -7.799 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -1.852 0.327 -6.808 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -5.551 -0.725 -6.361 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -5.823 -1.944 -4.098 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -0.789 -0.199 -4.598 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -4.158 -2.579 -1.832 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -0.157 -1.120 -2.385 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -1.838 -2.305 -0.998 1.00 0.00 H new ATOM 673 N THR A 45 -1.774 3.386 -6.939 1.00 0.00 N ATOM 674 CA THR A 45 -0.847 4.333 -7.608 1.00 0.00 C ATOM 675 C THR A 45 0.379 4.498 -6.717 1.00 0.00 C ATOM 676 O THR A 45 0.263 4.693 -5.522 1.00 0.00 O ATOM 677 CB THR A 45 -1.606 5.653 -7.738 1.00 0.00 C ATOM 678 OG1 THR A 45 -2.407 5.861 -6.584 1.00 0.00 O ATOM 679 CG2 THR A 45 -2.497 5.612 -8.980 1.00 0.00 C ATOM 0 H THR A 45 -1.673 3.342 -5.925 1.00 0.00 H new ATOM 0 HA THR A 45 -0.520 3.988 -8.589 1.00 0.00 H new ATOM 0 HB THR A 45 -0.892 6.471 -7.832 1.00 0.00 H new ATOM 0 HG1 THR A 45 -2.891 6.709 -6.670 1.00 0.00 H new ATOM 0 HG21 THR A 45 -3.038 6.554 -9.071 1.00 0.00 H new ATOM 0 HG22 THR A 45 -1.880 5.460 -9.866 1.00 0.00 H new ATOM 0 HG23 THR A 45 -3.210 4.792 -8.890 1.00 0.00 H new ATOM 687 N TYR A 46 1.546 4.392 -7.281 1.00 0.00 N ATOM 688 CA TYR A 46 2.788 4.508 -6.463 1.00 0.00 C ATOM 689 C TYR A 46 3.402 5.906 -6.622 1.00 0.00 C ATOM 690 O TYR A 46 3.371 6.494 -7.686 1.00 0.00 O ATOM 691 CB TYR A 46 3.703 3.407 -7.028 1.00 0.00 C ATOM 692 CG TYR A 46 5.123 3.548 -6.516 1.00 0.00 C ATOM 693 CD1 TYR A 46 5.512 2.919 -5.327 1.00 0.00 C ATOM 694 CD2 TYR A 46 6.054 4.293 -7.250 1.00 0.00 C ATOM 695 CE1 TYR A 46 6.828 3.035 -4.873 1.00 0.00 C ATOM 696 CE2 TYR A 46 7.370 4.413 -6.793 1.00 0.00 C ATOM 697 CZ TYR A 46 7.759 3.783 -5.606 1.00 0.00 C ATOM 698 OH TYR A 46 9.060 3.896 -5.163 1.00 0.00 O ATOM 0 H TYR A 46 1.697 4.229 -8.277 1.00 0.00 H new ATOM 0 HA TYR A 46 2.618 4.385 -5.393 1.00 0.00 H new ATOM 0 HB2 TYR A 46 3.311 2.429 -6.751 1.00 0.00 H new ATOM 0 HB3 TYR A 46 3.701 3.454 -8.117 1.00 0.00 H new ATOM 0 HD1 TYR A 46 4.794 2.344 -4.761 1.00 0.00 H new ATOM 0 HD2 TYR A 46 5.756 4.775 -8.169 1.00 0.00 H new ATOM 0 HE1 TYR A 46 7.128 2.548 -3.957 1.00 0.00 H new ATOM 0 HE2 TYR A 46 8.086 4.992 -7.357 1.00 0.00 H new ATOM 0 HH TYR A 46 9.429 3.003 -5.000 1.00 0.00 H new ATOM 708 N ASP A 47 3.965 6.429 -5.563 1.00 0.00 N ATOM 709 CA ASP A 47 4.594 7.779 -5.626 1.00 0.00 C ATOM 710 C ASP A 47 6.099 7.661 -5.377 1.00 0.00 C ATOM 711 O ASP A 47 6.532 7.377 -4.275 1.00 0.00 O ATOM 712 CB ASP A 47 3.926 8.583 -4.509 1.00 0.00 C ATOM 713 CG ASP A 47 4.194 10.075 -4.719 1.00 0.00 C ATOM 714 OD1 ASP A 47 5.265 10.404 -5.202 1.00 0.00 O ATOM 715 OD2 ASP A 47 3.322 10.864 -4.393 1.00 0.00 O ATOM 0 H ASP A 47 4.015 5.974 -4.652 1.00 0.00 H new ATOM 0 HA ASP A 47 4.464 8.254 -6.598 1.00 0.00 H new ATOM 0 HB2 ASP A 47 2.853 8.393 -4.503 1.00 0.00 H new ATOM 0 HB3 ASP A 47 4.311 8.267 -3.539 1.00 0.00 H new ATOM 720 N ASP A 48 6.895 7.872 -6.394 1.00 0.00 N ATOM 721 CA ASP A 48 8.379 7.770 -6.226 1.00 0.00 C ATOM 722 C ASP A 48 8.897 8.891 -5.319 1.00 0.00 C ATOM 723 O ASP A 48 9.963 8.786 -4.743 1.00 0.00 O ATOM 724 CB ASP A 48 8.956 7.918 -7.636 1.00 0.00 C ATOM 725 CG ASP A 48 10.377 7.352 -7.667 1.00 0.00 C ATOM 726 OD1 ASP A 48 10.557 6.232 -7.218 1.00 0.00 O ATOM 727 OD2 ASP A 48 11.260 8.047 -8.140 1.00 0.00 O ATOM 0 H ASP A 48 6.582 8.111 -7.335 1.00 0.00 H new ATOM 0 HA ASP A 48 8.669 6.827 -5.762 1.00 0.00 H new ATOM 0 HB2 ASP A 48 8.328 7.392 -8.355 1.00 0.00 H new ATOM 0 HB3 ASP A 48 8.965 8.968 -7.929 1.00 0.00 H new ATOM 732 N ALA A 49 8.155 9.967 -5.191 1.00 0.00 N ATOM 733 CA ALA A 49 8.604 11.102 -4.327 1.00 0.00 C ATOM 734 C ALA A 49 8.946 10.610 -2.916 1.00 0.00 C ATOM 735 O ALA A 49 9.910 11.047 -2.316 1.00 0.00 O ATOM 736 CB ALA A 49 7.418 12.068 -4.280 1.00 0.00 C ATOM 0 H ALA A 49 7.255 10.106 -5.650 1.00 0.00 H new ATOM 0 HA ALA A 49 9.503 11.575 -4.721 1.00 0.00 H new ATOM 0 HB1 ALA A 49 7.674 12.929 -3.662 1.00 0.00 H new ATOM 0 HB2 ALA A 49 7.182 12.404 -5.290 1.00 0.00 H new ATOM 0 HB3 ALA A 49 6.552 11.561 -3.855 1.00 0.00 H new ATOM 742 N THR A 50 8.160 9.706 -2.385 1.00 0.00 N ATOM 743 CA THR A 50 8.434 9.182 -1.011 1.00 0.00 C ATOM 744 C THR A 50 7.972 7.724 -0.885 1.00 0.00 C ATOM 745 O THR A 50 7.749 7.232 0.204 1.00 0.00 O ATOM 746 CB THR A 50 7.623 10.078 -0.070 1.00 0.00 C ATOM 747 OG1 THR A 50 6.243 9.977 -0.396 1.00 0.00 O ATOM 748 CG2 THR A 50 8.077 11.532 -0.217 1.00 0.00 C ATOM 0 H THR A 50 7.340 9.308 -2.844 1.00 0.00 H new ATOM 0 HA THR A 50 9.499 9.198 -0.778 1.00 0.00 H new ATOM 0 HB THR A 50 7.781 9.756 0.959 1.00 0.00 H new ATOM 0 HG1 THR A 50 5.722 10.548 0.206 1.00 0.00 H new ATOM 0 HG21 THR A 50 7.496 12.164 0.455 1.00 0.00 H new ATOM 0 HG22 THR A 50 9.135 11.610 0.035 1.00 0.00 H new ATOM 0 HG23 THR A 50 7.924 11.859 -1.246 1.00 0.00 H new ATOM 756 N LYS A 51 7.827 7.025 -1.991 1.00 0.00 N ATOM 757 CA LYS A 51 7.380 5.590 -1.939 1.00 0.00 C ATOM 758 C LYS A 51 6.091 5.452 -1.120 1.00 0.00 C ATOM 759 O LYS A 51 6.132 5.301 0.087 1.00 0.00 O ATOM 760 CB LYS A 51 8.530 4.832 -1.257 1.00 0.00 C ATOM 761 CG LYS A 51 9.185 3.875 -2.255 1.00 0.00 C ATOM 762 CD LYS A 51 10.412 4.546 -2.880 1.00 0.00 C ATOM 763 CE LYS A 51 11.482 4.770 -1.806 1.00 0.00 C ATOM 764 NZ LYS A 51 12.484 3.690 -2.028 1.00 0.00 N ATOM 0 H LYS A 51 7.999 7.387 -2.929 1.00 0.00 H new ATOM 0 HA LYS A 51 7.164 5.199 -2.933 1.00 0.00 H new ATOM 0 HB2 LYS A 51 9.269 5.538 -0.878 1.00 0.00 H new ATOM 0 HB3 LYS A 51 8.152 4.275 -0.400 1.00 0.00 H new ATOM 0 HG2 LYS A 51 9.478 2.954 -1.752 1.00 0.00 H new ATOM 0 HG3 LYS A 51 8.472 3.601 -3.033 1.00 0.00 H new ATOM 0 HD2 LYS A 51 10.811 3.923 -3.680 1.00 0.00 H new ATOM 0 HD3 LYS A 51 10.129 5.498 -3.329 1.00 0.00 H new ATOM 0 HE2 LYS A 51 11.937 5.756 -1.902 1.00 0.00 H new ATOM 0 HE3 LYS A 51 11.055 4.712 -0.805 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 13.060 3.569 -1.170 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 11.992 2.799 -2.244 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 13.101 3.947 -2.825 1.00 0.00 H new ATOM 778 N THR A 52 4.949 5.503 -1.763 1.00 0.00 N ATOM 779 CA THR A 52 3.668 5.377 -1.006 1.00 0.00 C ATOM 780 C THR A 52 2.552 4.795 -1.882 1.00 0.00 C ATOM 781 O THR A 52 1.945 5.496 -2.670 1.00 0.00 O ATOM 782 CB THR A 52 3.319 6.805 -0.587 1.00 0.00 C ATOM 783 OG1 THR A 52 4.463 7.422 -0.014 1.00 0.00 O ATOM 784 CG2 THR A 52 2.185 6.775 0.439 1.00 0.00 C ATOM 0 H THR A 52 4.851 5.625 -2.771 1.00 0.00 H new ATOM 0 HA THR A 52 3.772 4.702 -0.157 1.00 0.00 H new ATOM 0 HB THR A 52 3.000 7.373 -1.461 1.00 0.00 H new ATOM 0 HG1 THR A 52 4.671 8.244 -0.505 1.00 0.00 H new ATOM 0 HG21 THR A 52 1.937 7.794 0.737 1.00 0.00 H new ATOM 0 HG22 THR A 52 1.308 6.302 -0.002 1.00 0.00 H new ATOM 0 HG23 THR A 52 2.501 6.208 1.314 1.00 0.00 H new ATOM 792 N PHE A 53 2.256 3.526 -1.724 1.00 0.00 N ATOM 793 CA PHE A 53 1.150 2.906 -2.521 1.00 0.00 C ATOM 794 C PHE A 53 -0.164 3.589 -2.136 1.00 0.00 C ATOM 795 O PHE A 53 -0.507 3.662 -0.970 1.00 0.00 O ATOM 796 CB PHE A 53 1.131 1.430 -2.114 1.00 0.00 C ATOM 797 CG PHE A 53 2.374 0.740 -2.625 1.00 0.00 C ATOM 798 CD1 PHE A 53 2.414 0.252 -3.936 1.00 0.00 C ATOM 799 CD2 PHE A 53 3.483 0.579 -1.784 1.00 0.00 C ATOM 800 CE1 PHE A 53 3.561 -0.398 -4.406 1.00 0.00 C ATOM 801 CE2 PHE A 53 4.631 -0.069 -2.254 1.00 0.00 C ATOM 802 CZ PHE A 53 4.670 -0.559 -3.566 1.00 0.00 C ATOM 0 H PHE A 53 2.731 2.895 -1.079 1.00 0.00 H new ATOM 0 HA PHE A 53 1.286 3.012 -3.597 1.00 0.00 H new ATOM 0 HB2 PHE A 53 1.077 1.344 -1.029 1.00 0.00 H new ATOM 0 HB3 PHE A 53 0.243 0.944 -2.517 1.00 0.00 H new ATOM 0 HD1 PHE A 53 1.560 0.377 -4.585 1.00 0.00 H new ATOM 0 HD2 PHE A 53 3.452 0.955 -0.772 1.00 0.00 H new ATOM 0 HE1 PHE A 53 3.591 -0.776 -5.417 1.00 0.00 H new ATOM 0 HE2 PHE A 53 5.486 -0.191 -1.606 1.00 0.00 H new ATOM 0 HZ PHE A 53 5.555 -1.061 -3.929 1.00 0.00 H new ATOM 812 N THR A 54 -0.878 4.131 -3.089 1.00 0.00 N ATOM 813 CA THR A 54 -2.143 4.857 -2.742 1.00 0.00 C ATOM 814 C THR A 54 -3.405 4.181 -3.312 1.00 0.00 C ATOM 815 O THR A 54 -3.782 4.425 -4.443 1.00 0.00 O ATOM 816 CB THR A 54 -1.951 6.243 -3.368 1.00 0.00 C ATOM 817 OG1 THR A 54 -0.757 6.823 -2.863 1.00 0.00 O ATOM 818 CG2 THR A 54 -3.138 7.146 -3.026 1.00 0.00 C ATOM 0 H THR A 54 -0.646 4.105 -4.082 1.00 0.00 H new ATOM 0 HA THR A 54 -2.303 4.877 -1.664 1.00 0.00 H new ATOM 0 HB THR A 54 -1.885 6.140 -4.451 1.00 0.00 H new ATOM 0 HG1 THR A 54 -0.629 7.709 -3.262 1.00 0.00 H new ATOM 0 HG21 THR A 54 -2.990 8.128 -3.476 1.00 0.00 H new ATOM 0 HG22 THR A 54 -4.055 6.703 -3.414 1.00 0.00 H new ATOM 0 HG23 THR A 54 -3.215 7.251 -1.944 1.00 0.00 H new ATOM 826 N VAL A 55 -4.088 3.374 -2.522 1.00 0.00 N ATOM 827 CA VAL A 55 -5.349 2.743 -3.009 1.00 0.00 C ATOM 828 C VAL A 55 -6.555 3.534 -2.479 1.00 0.00 C ATOM 829 O VAL A 55 -6.430 4.362 -1.592 1.00 0.00 O ATOM 830 CB VAL A 55 -5.374 1.290 -2.490 1.00 0.00 C ATOM 831 CG1 VAL A 55 -5.525 1.255 -0.971 1.00 0.00 C ATOM 832 CG2 VAL A 55 -6.561 0.553 -3.116 1.00 0.00 C ATOM 0 H VAL A 55 -3.822 3.131 -1.568 1.00 0.00 H new ATOM 0 HA VAL A 55 -5.397 2.747 -4.098 1.00 0.00 H new ATOM 0 HB VAL A 55 -4.434 0.811 -2.764 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -5.540 0.220 -0.631 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -4.686 1.777 -0.510 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -6.457 1.744 -0.687 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -6.584 -0.474 -2.753 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -7.488 1.056 -2.840 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -6.458 0.552 -4.201 1.00 0.00 H new ATOM 842 N THR A 56 -7.713 3.280 -3.017 1.00 0.00 N ATOM 843 CA THR A 56 -8.936 4.003 -2.570 1.00 0.00 C ATOM 844 C THR A 56 -10.179 3.178 -2.913 1.00 0.00 C ATOM 845 O THR A 56 -10.575 3.091 -4.062 1.00 0.00 O ATOM 846 CB THR A 56 -8.913 5.301 -3.374 1.00 0.00 C ATOM 847 OG1 THR A 56 -7.720 6.016 -3.080 1.00 0.00 O ATOM 848 CG2 THR A 56 -10.129 6.159 -3.018 1.00 0.00 C ATOM 0 H THR A 56 -7.867 2.594 -3.756 1.00 0.00 H new ATOM 0 HA THR A 56 -8.961 4.181 -1.495 1.00 0.00 H new ATOM 0 HB THR A 56 -8.945 5.066 -4.438 1.00 0.00 H new ATOM 0 HG1 THR A 56 -7.325 5.667 -2.254 1.00 0.00 H new ATOM 0 HG21 THR A 56 -10.104 7.083 -3.596 1.00 0.00 H new ATOM 0 HG22 THR A 56 -11.042 5.610 -3.250 1.00 0.00 H new ATOM 0 HG23 THR A 56 -10.108 6.396 -1.954 1.00 0.00 H new ATOM 856 N GLU A 57 -10.789 2.569 -1.928 1.00 0.00 N ATOM 857 CA GLU A 57 -12.005 1.741 -2.189 1.00 0.00 C ATOM 858 C GLU A 57 -13.271 2.573 -1.965 1.00 0.00 C ATOM 859 O GLU A 57 -13.214 3.501 -1.175 1.00 0.00 O ATOM 860 CB GLU A 57 -11.928 0.597 -1.177 1.00 0.00 C ATOM 861 CG GLU A 57 -12.604 -0.647 -1.757 1.00 0.00 C ATOM 862 CD GLU A 57 -14.082 -0.657 -1.360 1.00 0.00 C ATOM 863 OE1 GLU A 57 -14.360 -0.489 -0.184 1.00 0.00 O ATOM 864 OE2 GLU A 57 -14.910 -0.831 -2.239 1.00 0.00 O ATOM 865 OXT GLU A 57 -14.275 2.266 -2.587 1.00 0.00 O ATOM 0 H GLU A 57 -10.496 2.610 -0.952 1.00 0.00 H new ATOM 0 HA GLU A 57 -12.044 1.376 -3.215 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -10.887 0.379 -0.937 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -12.415 0.888 -0.246 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -12.508 -0.653 -2.843 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -12.111 -1.547 -1.388 1.00 0.00 H new TER 872 GLU A 57