USER MOD reduce.3.24.130724 H: found=0, std=0, add=427, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 427 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 49 THR OG1 : rot 103:sc= 1.12 USER MOD Set 1.2: A 51 THR OG1 : rot 180:sc= 1.04 USER MOD Set 2.1: A 14 TYR OH : rot -124:sc= 0.598 USER MOD Set 2.2: A 16 THR OG1 : rot -94:sc= 1.63 USER MOD Single : A 1 MET CE :methyl 162:sc= -0.033 (180deg=-0.547) USER MOD Single : A 1 MET N :NH3+ -138:sc= -3.59 (180deg=-4.62!) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 TYR OH : rot 180:sc= -0.811 USER MOD Single : A 7 ASN : amide:sc= -7.5! C(o=-7.5!,f=-12!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= -0.0737 X(o=-0.074,f=-0.34) USER MOD Single : A 11 ASN : amide:sc= -0.0732 X(o=-0.073,f=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot -140:sc= -0.952 USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 GLN : amide:sc=-0.00233 X(o=-0.0023,f=-0.023) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ -161:sc= -0.75 (180deg=-1.39) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 TYR OH : rot 7:sc= 1.04 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot 180:sc= -1.77 USER MOD Single : A 55 GLN :FLIP amide:sc= -4.19! C(o=-4.7!,f=-4.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 12.172 3.252 4.321 1.00 0.00 N ATOM 2 CA MET A 1 12.555 4.690 4.369 1.00 0.00 C ATOM 3 C MET A 1 11.900 5.473 3.237 1.00 0.00 C ATOM 4 O MET A 1 11.668 6.676 3.354 1.00 0.00 O ATOM 5 CB MET A 1 14.080 4.796 4.272 1.00 0.00 C ATOM 6 CG MET A 1 14.654 5.979 5.029 1.00 0.00 C ATOM 7 SD MET A 1 16.396 5.760 5.442 1.00 0.00 S ATOM 8 CE MET A 1 17.034 5.118 3.897 1.00 0.00 C ATOM 0 H1 MET A 1 11.975 2.913 5.284 1.00 0.00 H new ATOM 0 H2 MET A 1 11.322 3.139 3.733 1.00 0.00 H new ATOM 0 H3 MET A 1 12.952 2.699 3.912 1.00 0.00 H new ATOM 0 HA MET A 1 12.209 5.119 5.309 1.00 0.00 H new ATOM 0 HB2 MET A 1 14.525 3.878 4.656 1.00 0.00 H new ATOM 0 HB3 MET A 1 14.365 4.873 3.223 1.00 0.00 H new ATOM 0 HG2 MET A 1 14.538 6.881 4.428 1.00 0.00 H new ATOM 0 HG3 MET A 1 14.084 6.131 5.945 1.00 0.00 H new ATOM 0 HE1 MET A 1 18.118 5.230 3.876 1.00 0.00 H new ATOM 0 HE2 MET A 1 16.777 4.063 3.808 1.00 0.00 H new ATOM 0 HE3 MET A 1 16.596 5.670 3.065 1.00 0.00 H new ATOM 20 N TYR A 2 11.606 4.782 2.143 1.00 0.00 N ATOM 21 CA TYR A 2 10.982 5.407 0.985 1.00 0.00 C ATOM 22 C TYR A 2 10.344 4.355 0.082 1.00 0.00 C ATOM 23 O TYR A 2 10.941 3.926 -0.906 1.00 0.00 O ATOM 24 CB TYR A 2 12.017 6.203 0.202 1.00 0.00 C ATOM 25 CG TYR A 2 13.133 5.356 -0.374 1.00 0.00 C ATOM 26 CD1 TYR A 2 13.849 4.477 0.431 1.00 0.00 C ATOM 27 CD2 TYR A 2 13.457 5.423 -1.722 1.00 0.00 C ATOM 28 CE1 TYR A 2 14.862 3.698 -0.092 1.00 0.00 C ATOM 29 CE2 TYR A 2 14.469 4.644 -2.252 1.00 0.00 C ATOM 30 CZ TYR A 2 15.169 3.784 -1.435 1.00 0.00 C ATOM 31 OH TYR A 2 16.173 3.002 -1.956 1.00 0.00 O ATOM 0 H TYR A 2 11.791 3.785 2.034 1.00 0.00 H new ATOM 0 HA TYR A 2 10.201 6.081 1.337 1.00 0.00 H new ATOM 0 HB2 TYR A 2 11.517 6.730 -0.611 1.00 0.00 H new ATOM 0 HB3 TYR A 2 12.449 6.961 0.855 1.00 0.00 H new ATOM 0 HD1 TYR A 2 13.609 4.402 1.481 1.00 0.00 H new ATOM 0 HD2 TYR A 2 12.910 6.094 -2.367 1.00 0.00 H new ATOM 0 HE1 TYR A 2 15.412 3.024 0.548 1.00 0.00 H new ATOM 0 HE2 TYR A 2 14.710 4.710 -3.303 1.00 0.00 H new ATOM 0 HH TYR A 2 16.263 3.181 -2.915 1.00 0.00 H new ATOM 41 N TYR A 3 9.128 3.940 0.422 1.00 0.00 N ATOM 42 CA TYR A 3 8.423 2.940 -0.367 1.00 0.00 C ATOM 43 C TYR A 3 7.101 3.493 -0.871 1.00 0.00 C ATOM 44 O TYR A 3 6.497 4.355 -0.234 1.00 0.00 O ATOM 45 CB TYR A 3 8.173 1.677 0.456 1.00 0.00 C ATOM 46 CG TYR A 3 9.434 0.931 0.830 1.00 0.00 C ATOM 47 CD1 TYR A 3 10.455 1.555 1.537 1.00 0.00 C ATOM 48 CD2 TYR A 3 9.600 -0.401 0.478 1.00 0.00 C ATOM 49 CE1 TYR A 3 11.606 0.870 1.879 1.00 0.00 C ATOM 50 CE2 TYR A 3 10.748 -1.091 0.816 1.00 0.00 C ATOM 51 CZ TYR A 3 11.748 -0.452 1.516 1.00 0.00 C ATOM 52 OH TYR A 3 12.892 -1.137 1.854 1.00 0.00 O ATOM 0 H TYR A 3 8.614 4.280 1.235 1.00 0.00 H new ATOM 0 HA TYR A 3 9.050 2.684 -1.221 1.00 0.00 H new ATOM 0 HB2 TYR A 3 7.639 1.948 1.367 1.00 0.00 H new ATOM 0 HB3 TYR A 3 7.522 1.010 -0.109 1.00 0.00 H new ATOM 0 HD1 TYR A 3 10.348 2.591 1.824 1.00 0.00 H new ATOM 0 HD2 TYR A 3 8.818 -0.907 -0.069 1.00 0.00 H new ATOM 0 HE1 TYR A 3 12.391 1.369 2.428 1.00 0.00 H new ATOM 0 HE2 TYR A 3 10.861 -2.127 0.533 1.00 0.00 H new ATOM 0 HH TYR A 3 12.831 -2.058 1.524 1.00 0.00 H new ATOM 62 N LEU A 4 6.651 2.992 -2.016 1.00 0.00 N ATOM 63 CA LEU A 4 5.392 3.445 -2.595 1.00 0.00 C ATOM 64 C LEU A 4 4.447 2.272 -2.761 1.00 0.00 C ATOM 65 O LEU A 4 4.877 1.168 -3.095 1.00 0.00 O ATOM 66 CB LEU A 4 5.625 4.126 -3.950 1.00 0.00 C ATOM 67 CG LEU A 4 6.939 4.905 -4.090 1.00 0.00 C ATOM 68 CD1 LEU A 4 7.244 5.689 -2.823 1.00 0.00 C ATOM 69 CD2 LEU A 4 8.087 3.966 -4.430 1.00 0.00 C ATOM 0 H LEU A 4 7.135 2.277 -2.558 1.00 0.00 H new ATOM 0 HA LEU A 4 4.946 4.174 -1.918 1.00 0.00 H new ATOM 0 HB2 LEU A 4 5.592 3.364 -4.729 1.00 0.00 H new ATOM 0 HB3 LEU A 4 4.798 4.810 -4.138 1.00 0.00 H new ATOM 0 HG LEU A 4 6.824 5.616 -4.908 1.00 0.00 H new ATOM 0 HD11 LEU A 4 8.181 6.232 -2.948 1.00 0.00 H new ATOM 0 HD12 LEU A 4 6.437 6.396 -2.630 1.00 0.00 H new ATOM 0 HD13 LEU A 4 7.333 5.001 -1.982 1.00 0.00 H new ATOM 0 HD21 LEU A 4 9.010 4.539 -4.525 1.00 0.00 H new ATOM 0 HD22 LEU A 4 8.199 3.226 -3.637 1.00 0.00 H new ATOM 0 HD23 LEU A 4 7.876 3.459 -5.372 1.00 0.00 H new ATOM 81 N VAL A 5 3.158 2.497 -2.532 1.00 0.00 N ATOM 82 CA VAL A 5 2.197 1.412 -2.677 1.00 0.00 C ATOM 83 C VAL A 5 1.051 1.781 -3.612 1.00 0.00 C ATOM 84 O VAL A 5 0.616 2.928 -3.652 1.00 0.00 O ATOM 85 CB VAL A 5 1.613 0.940 -1.324 1.00 0.00 C ATOM 86 CG1 VAL A 5 0.516 1.851 -0.827 1.00 0.00 C ATOM 87 CG2 VAL A 5 1.071 -0.456 -1.477 1.00 0.00 C ATOM 0 H VAL A 5 2.763 3.395 -2.253 1.00 0.00 H new ATOM 0 HA VAL A 5 2.764 0.589 -3.112 1.00 0.00 H new ATOM 0 HB VAL A 5 2.418 0.962 -0.590 1.00 0.00 H new ATOM 0 HG11 VAL A 5 0.138 1.479 0.125 1.00 0.00 H new ATOM 0 HG12 VAL A 5 0.912 2.857 -0.692 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -0.295 1.875 -1.555 1.00 0.00 H new ATOM 0 HG21 VAL A 5 0.659 -0.792 -0.526 1.00 0.00 H new ATOM 0 HG22 VAL A 5 0.287 -0.461 -2.234 1.00 0.00 H new ATOM 0 HG23 VAL A 5 1.874 -1.127 -1.782 1.00 0.00 H new ATOM 97 N VAL A 6 0.566 0.784 -4.347 1.00 0.00 N ATOM 98 CA VAL A 6 -0.536 0.961 -5.276 1.00 0.00 C ATOM 99 C VAL A 6 -1.542 -0.183 -5.142 1.00 0.00 C ATOM 100 O VAL A 6 -1.237 -1.337 -5.428 1.00 0.00 O ATOM 101 CB VAL A 6 -0.020 1.032 -6.726 1.00 0.00 C ATOM 102 CG1 VAL A 6 1.061 2.093 -6.852 1.00 0.00 C ATOM 103 CG2 VAL A 6 0.518 -0.319 -7.162 1.00 0.00 C ATOM 0 H VAL A 6 0.929 -0.169 -4.312 1.00 0.00 H new ATOM 0 HA VAL A 6 -1.033 1.900 -5.032 1.00 0.00 H new ATOM 0 HB VAL A 6 -0.852 1.303 -7.376 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.415 2.131 -7.882 1.00 0.00 H new ATOM 0 HG12 VAL A 6 0.652 3.064 -6.573 1.00 0.00 H new ATOM 0 HG13 VAL A 6 1.892 1.846 -6.191 1.00 0.00 H new ATOM 0 HG21 VAL A 6 0.879 -0.253 -8.188 1.00 0.00 H new ATOM 0 HG22 VAL A 6 1.338 -0.612 -6.507 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.276 -1.063 -7.104 1.00 0.00 H new ATOM 113 N ASN A 7 -2.740 0.153 -4.698 1.00 0.00 N ATOM 114 CA ASN A 7 -3.797 -0.838 -4.508 1.00 0.00 C ATOM 115 C ASN A 7 -4.573 -1.080 -5.799 1.00 0.00 C ATOM 116 O ASN A 7 -4.985 -0.131 -6.466 1.00 0.00 O ATOM 117 CB ASN A 7 -4.757 -0.381 -3.395 1.00 0.00 C ATOM 118 CG ASN A 7 -6.142 -1.013 -3.488 1.00 0.00 C ATOM 119 OD1 ASN A 7 -6.492 -1.896 -2.708 1.00 0.00 O ATOM 120 ND2 ASN A 7 -6.943 -0.557 -4.446 1.00 0.00 N ATOM 0 H ASN A 7 -3.011 1.107 -4.460 1.00 0.00 H new ATOM 0 HA ASN A 7 -3.327 -1.777 -4.217 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -4.320 -0.624 -2.427 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -4.858 0.704 -3.436 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -7.882 -0.941 -4.551 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -6.619 0.177 -5.076 1.00 0.00 H new ATOM 127 N LYS A 8 -4.798 -2.351 -6.136 1.00 0.00 N ATOM 128 CA LYS A 8 -5.559 -2.671 -7.341 1.00 0.00 C ATOM 129 C LYS A 8 -6.558 -3.796 -7.077 1.00 0.00 C ATOM 130 O LYS A 8 -6.180 -4.930 -6.798 1.00 0.00 O ATOM 131 CB LYS A 8 -4.614 -3.049 -8.485 1.00 0.00 C ATOM 132 CG LYS A 8 -5.326 -3.439 -9.763 1.00 0.00 C ATOM 133 CD LYS A 8 -5.782 -2.212 -10.540 1.00 0.00 C ATOM 134 CE LYS A 8 -7.216 -2.362 -11.038 1.00 0.00 C ATOM 135 NZ LYS A 8 -7.577 -1.299 -12.011 1.00 0.00 N ATOM 0 H LYS A 8 -4.472 -3.158 -5.604 1.00 0.00 H new ATOM 0 HA LYS A 8 -6.121 -1.784 -7.632 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.953 -2.207 -8.691 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.984 -3.878 -8.164 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.660 -4.038 -10.384 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -6.188 -4.063 -9.526 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -5.708 -1.330 -9.904 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -5.117 -2.050 -11.388 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -7.338 -3.339 -11.506 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -7.901 -2.327 -10.190 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -8.559 -1.435 -12.326 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -7.485 -0.368 -11.558 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -6.940 -1.349 -12.832 1.00 0.00 H new ATOM 149 N GLY A 9 -7.839 -3.474 -7.173 1.00 0.00 N ATOM 150 CA GLY A 9 -8.878 -4.464 -6.950 1.00 0.00 C ATOM 151 C GLY A 9 -9.810 -4.603 -8.137 1.00 0.00 C ATOM 152 O GLY A 9 -9.355 -4.818 -9.258 1.00 0.00 O ATOM 0 H GLY A 9 -8.181 -2.541 -7.402 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -8.417 -5.429 -6.739 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -9.456 -4.187 -6.068 1.00 0.00 H new ATOM 156 N GLN A 10 -11.104 -4.487 -7.880 1.00 0.00 N ATOM 157 CA GLN A 10 -12.102 -4.600 -8.943 1.00 0.00 C ATOM 158 C GLN A 10 -12.798 -3.264 -9.184 1.00 0.00 C ATOM 159 O GLN A 10 -13.229 -2.968 -10.303 1.00 0.00 O ATOM 160 CB GLN A 10 -13.137 -5.668 -8.585 1.00 0.00 C ATOM 161 CG GLN A 10 -13.856 -6.248 -9.790 1.00 0.00 C ATOM 162 CD GLN A 10 -13.998 -7.755 -9.720 1.00 0.00 C ATOM 163 OE1 GLN A 10 -13.032 -8.468 -9.415 1.00 0.00 O ATOM 164 NE2 GLN A 10 -15.194 -8.255 -9.992 1.00 0.00 N ATOM 0 H GLN A 10 -11.490 -4.316 -6.952 1.00 0.00 H new ATOM 0 HA GLN A 10 -11.588 -4.891 -9.859 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -12.642 -6.475 -8.045 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -13.873 -5.236 -7.907 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -14.846 -5.798 -9.868 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -13.312 -5.981 -10.696 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -15.963 -7.632 -10.239 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -15.346 -9.263 -9.954 1.00 0.00 H new ATOM 173 N ASN A 11 -12.912 -2.459 -8.133 1.00 0.00 N ATOM 174 CA ASN A 11 -13.555 -1.162 -8.228 1.00 0.00 C ATOM 175 C ASN A 11 -12.967 -0.172 -7.231 1.00 0.00 C ATOM 176 O ASN A 11 -13.695 0.573 -6.575 1.00 0.00 O ATOM 177 CB ASN A 11 -15.054 -1.314 -7.980 1.00 0.00 C ATOM 178 CG ASN A 11 -15.865 -0.211 -8.629 1.00 0.00 C ATOM 179 OD1 ASN A 11 -16.586 0.525 -7.954 1.00 0.00 O ATOM 180 ND2 ASN A 11 -15.758 -0.088 -9.951 1.00 0.00 N ATOM 0 H ASN A 11 -12.564 -2.688 -7.202 1.00 0.00 H new ATOM 0 HA ASN A 11 -13.382 -0.772 -9.231 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -15.386 -2.279 -8.364 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -15.243 -1.316 -6.906 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -16.284 0.636 -10.440 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -15.150 -0.718 -10.474 1.00 0.00 H new ATOM 187 N ALA A 12 -11.639 -0.172 -7.107 1.00 0.00 N ATOM 188 CA ALA A 12 -10.964 0.727 -6.178 1.00 0.00 C ATOM 189 C ALA A 12 -9.462 0.764 -6.423 1.00 0.00 C ATOM 190 O ALA A 12 -8.793 -0.274 -6.421 1.00 0.00 O ATOM 191 CB ALA A 12 -11.261 0.315 -4.745 1.00 0.00 C ATOM 0 H ALA A 12 -11.015 -0.782 -7.636 1.00 0.00 H new ATOM 0 HA ALA A 12 -11.347 1.733 -6.347 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -10.753 0.992 -4.059 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -12.336 0.360 -4.569 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -10.908 -0.703 -4.578 1.00 0.00 H new ATOM 197 N PHE A 13 -8.932 1.965 -6.620 1.00 0.00 N ATOM 198 CA PHE A 13 -7.501 2.148 -6.852 1.00 0.00 C ATOM 199 C PHE A 13 -6.941 3.211 -5.915 1.00 0.00 C ATOM 200 O PHE A 13 -7.318 4.380 -5.981 1.00 0.00 O ATOM 201 CB PHE A 13 -7.246 2.551 -8.305 1.00 0.00 C ATOM 202 CG PHE A 13 -5.864 2.227 -8.787 1.00 0.00 C ATOM 203 CD1 PHE A 13 -4.762 2.871 -8.249 1.00 0.00 C ATOM 204 CD2 PHE A 13 -5.661 1.276 -9.774 1.00 0.00 C ATOM 205 CE1 PHE A 13 -3.486 2.573 -8.689 1.00 0.00 C ATOM 206 CE2 PHE A 13 -4.393 0.976 -10.222 1.00 0.00 C ATOM 207 CZ PHE A 13 -3.298 1.623 -9.674 1.00 0.00 C ATOM 0 H PHE A 13 -9.472 2.830 -6.624 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.997 1.202 -6.652 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -7.971 2.048 -8.945 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -7.416 3.622 -8.411 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -4.901 3.614 -7.478 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -6.510 0.762 -10.199 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -2.635 3.083 -8.262 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -4.253 0.238 -10.998 1.00 0.00 H new ATOM 0 HZ PHE A 13 -2.301 1.386 -10.015 1.00 0.00 H new ATOM 217 N TYR A 14 -6.036 2.790 -5.031 1.00 0.00 N ATOM 218 CA TYR A 14 -5.423 3.699 -4.072 1.00 0.00 C ATOM 219 C TYR A 14 -3.926 3.418 -3.950 1.00 0.00 C ATOM 220 O TYR A 14 -3.519 2.277 -3.772 1.00 0.00 O ATOM 221 CB TYR A 14 -6.105 3.550 -2.706 1.00 0.00 C ATOM 222 CG TYR A 14 -5.206 3.867 -1.530 1.00 0.00 C ATOM 223 CD1 TYR A 14 -5.005 5.179 -1.121 1.00 0.00 C ATOM 224 CD2 TYR A 14 -4.554 2.854 -0.836 1.00 0.00 C ATOM 225 CE1 TYR A 14 -4.180 5.473 -0.053 1.00 0.00 C ATOM 226 CE2 TYR A 14 -3.732 3.142 0.232 1.00 0.00 C ATOM 227 CZ TYR A 14 -3.548 4.450 0.621 1.00 0.00 C ATOM 228 OH TYR A 14 -2.737 4.736 1.695 1.00 0.00 O ATOM 0 H TYR A 14 -5.714 1.825 -4.962 1.00 0.00 H new ATOM 0 HA TYR A 14 -5.552 4.722 -4.425 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -6.975 4.206 -2.672 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -6.472 2.529 -2.604 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -5.501 5.982 -1.646 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -4.694 1.827 -1.138 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -4.031 6.498 0.252 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -3.234 2.344 0.762 1.00 0.00 H new ATOM 0 HH TYR A 14 -1.843 4.365 1.538 1.00 0.00 H new ATOM 238 N GLU A 15 -3.111 4.461 -4.027 1.00 0.00 N ATOM 239 CA GLU A 15 -1.674 4.300 -3.909 1.00 0.00 C ATOM 240 C GLU A 15 -1.081 5.399 -3.036 1.00 0.00 C ATOM 241 O GLU A 15 -1.432 6.572 -3.165 1.00 0.00 O ATOM 242 CB GLU A 15 -1.018 4.283 -5.299 1.00 0.00 C ATOM 243 CG GLU A 15 0.070 5.324 -5.489 1.00 0.00 C ATOM 244 CD GLU A 15 0.444 5.527 -6.944 1.00 0.00 C ATOM 245 OE1 GLU A 15 -0.326 5.083 -7.823 1.00 0.00 O ATOM 246 OE2 GLU A 15 1.504 6.133 -7.205 1.00 0.00 O ATOM 0 H GLU A 15 -3.421 5.422 -4.170 1.00 0.00 H new ATOM 0 HA GLU A 15 -1.471 3.343 -3.428 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.594 3.295 -5.476 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.789 4.438 -6.054 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.264 6.273 -5.069 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.956 5.023 -4.930 1.00 0.00 H new ATOM 253 N THR A 16 -0.183 5.005 -2.151 1.00 0.00 N ATOM 254 CA THR A 16 0.467 5.938 -1.252 1.00 0.00 C ATOM 255 C THR A 16 1.954 5.638 -1.100 1.00 0.00 C ATOM 256 O THR A 16 2.382 4.485 -1.086 1.00 0.00 O ATOM 257 CB THR A 16 -0.208 5.911 0.115 1.00 0.00 C ATOM 258 OG1 THR A 16 -0.837 4.664 0.334 1.00 0.00 O ATOM 259 CG2 THR A 16 -1.251 6.997 0.284 1.00 0.00 C ATOM 0 H THR A 16 0.114 4.036 -2.036 1.00 0.00 H new ATOM 0 HA THR A 16 0.369 6.932 -1.688 1.00 0.00 H new ATOM 0 HB THR A 16 0.587 6.081 0.841 1.00 0.00 H new ATOM 0 HG1 THR A 16 -1.779 4.722 0.071 1.00 0.00 H new ATOM 0 HG21 THR A 16 -1.694 6.924 1.277 1.00 0.00 H new ATOM 0 HG22 THR A 16 -0.782 7.974 0.167 1.00 0.00 H new ATOM 0 HG23 THR A 16 -2.028 6.875 -0.470 1.00 0.00 H new ATOM 267 N LEU A 17 2.714 6.706 -0.963 1.00 0.00 N ATOM 268 CA LEU A 17 4.160 6.648 -0.780 1.00 0.00 C ATOM 269 C LEU A 17 4.560 7.395 0.495 1.00 0.00 C ATOM 270 O LEU A 17 4.424 8.616 0.572 1.00 0.00 O ATOM 271 CB LEU A 17 4.870 7.265 -1.983 1.00 0.00 C ATOM 272 CG LEU A 17 4.285 8.588 -2.477 1.00 0.00 C ATOM 273 CD1 LEU A 17 5.185 9.743 -2.079 1.00 0.00 C ATOM 274 CD2 LEU A 17 4.089 8.547 -3.982 1.00 0.00 C ATOM 0 H LEU A 17 2.343 7.656 -0.975 1.00 0.00 H new ATOM 0 HA LEU A 17 4.457 5.603 -0.690 1.00 0.00 H new ATOM 0 HB2 LEU A 17 5.917 7.423 -1.725 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.849 6.548 -2.804 1.00 0.00 H new ATOM 0 HG LEU A 17 3.312 8.739 -2.010 1.00 0.00 H new ATOM 0 HD11 LEU A 17 4.756 10.679 -2.437 1.00 0.00 H new ATOM 0 HD12 LEU A 17 5.274 9.777 -0.993 1.00 0.00 H new ATOM 0 HD13 LEU A 17 6.172 9.604 -2.520 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.672 9.495 -4.321 1.00 0.00 H new ATOM 0 HD22 LEU A 17 5.049 8.378 -4.470 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.405 7.738 -4.238 1.00 0.00 H new ATOM 286 N THR A 18 5.034 6.661 1.500 1.00 0.00 N ATOM 287 CA THR A 18 5.427 7.269 2.772 1.00 0.00 C ATOM 288 C THR A 18 6.724 6.668 3.316 1.00 0.00 C ATOM 289 O THR A 18 7.039 5.507 3.053 1.00 0.00 O ATOM 290 CB THR A 18 4.293 7.119 3.799 1.00 0.00 C ATOM 291 OG1 THR A 18 4.124 8.319 4.531 1.00 0.00 O ATOM 292 CG2 THR A 18 4.503 6.000 4.806 1.00 0.00 C ATOM 0 H THR A 18 5.155 5.649 1.460 1.00 0.00 H new ATOM 0 HA THR A 18 5.612 8.328 2.591 1.00 0.00 H new ATOM 0 HB THR A 18 3.413 6.876 3.204 1.00 0.00 H new ATOM 0 HG1 THR A 18 3.397 8.207 5.179 1.00 0.00 H new ATOM 0 HG21 THR A 18 3.657 5.965 5.492 1.00 0.00 H new ATOM 0 HG22 THR A 18 4.584 5.048 4.281 1.00 0.00 H new ATOM 0 HG23 THR A 18 5.419 6.183 5.368 1.00 0.00 H new ATOM 300 N LYS A 19 7.457 7.461 4.099 1.00 0.00 N ATOM 301 CA LYS A 19 8.703 6.999 4.705 1.00 0.00 C ATOM 302 C LYS A 19 8.448 5.708 5.477 1.00 0.00 C ATOM 303 O LYS A 19 7.453 5.594 6.194 1.00 0.00 O ATOM 304 CB LYS A 19 9.278 8.067 5.639 1.00 0.00 C ATOM 305 CG LYS A 19 9.425 9.434 4.989 1.00 0.00 C ATOM 306 CD LYS A 19 10.387 9.392 3.820 1.00 0.00 C ATOM 307 CE LYS A 19 11.829 9.561 4.279 1.00 0.00 C ATOM 308 NZ LYS A 19 12.620 10.382 3.328 1.00 0.00 N ATOM 0 H LYS A 19 7.209 8.424 4.327 1.00 0.00 H new ATOM 0 HA LYS A 19 9.430 6.810 3.915 1.00 0.00 H new ATOM 0 HB2 LYS A 19 8.633 8.158 6.513 1.00 0.00 H new ATOM 0 HB3 LYS A 19 10.254 7.738 5.996 1.00 0.00 H new ATOM 0 HG2 LYS A 19 8.450 9.782 4.647 1.00 0.00 H new ATOM 0 HG3 LYS A 19 9.779 10.153 5.728 1.00 0.00 H new ATOM 0 HD2 LYS A 19 10.280 8.444 3.293 1.00 0.00 H new ATOM 0 HD3 LYS A 19 10.135 10.181 3.111 1.00 0.00 H new ATOM 0 HE2 LYS A 19 11.844 10.030 5.263 1.00 0.00 H new ATOM 0 HE3 LYS A 19 12.293 8.581 4.386 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 13.596 10.473 3.676 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 12.627 9.922 2.395 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 12.192 11.326 3.245 1.00 0.00 H new ATOM 322 N ALA A 20 9.322 4.726 5.303 1.00 0.00 N ATOM 323 CA ALA A 20 9.145 3.437 5.963 1.00 0.00 C ATOM 324 C ALA A 20 10.300 3.060 6.881 1.00 0.00 C ATOM 325 O ALA A 20 10.358 1.934 7.368 1.00 0.00 O ATOM 326 CB ALA A 20 8.956 2.364 4.916 1.00 0.00 C ATOM 0 H ALA A 20 10.154 4.794 4.716 1.00 0.00 H new ATOM 0 HA ALA A 20 8.263 3.524 6.597 1.00 0.00 H new ATOM 0 HB1 ALA A 20 8.823 1.399 5.404 1.00 0.00 H new ATOM 0 HB2 ALA A 20 8.075 2.592 4.317 1.00 0.00 H new ATOM 0 HB3 ALA A 20 9.834 2.327 4.271 1.00 0.00 H new ATOM 332 N VAL A 21 11.210 3.986 7.113 1.00 0.00 N ATOM 333 CA VAL A 21 12.361 3.726 7.976 1.00 0.00 C ATOM 334 C VAL A 21 13.239 2.605 7.411 1.00 0.00 C ATOM 335 O VAL A 21 14.375 2.846 6.997 1.00 0.00 O ATOM 336 CB VAL A 21 11.917 3.343 9.400 1.00 0.00 C ATOM 337 CG1 VAL A 21 13.117 3.271 10.332 1.00 0.00 C ATOM 338 CG2 VAL A 21 10.886 4.331 9.922 1.00 0.00 C ATOM 0 H VAL A 21 11.181 4.927 6.719 1.00 0.00 H new ATOM 0 HA VAL A 21 12.939 4.649 8.016 1.00 0.00 H new ATOM 0 HB VAL A 21 11.455 2.357 9.364 1.00 0.00 H new ATOM 0 HG11 VAL A 21 12.784 2.999 11.334 1.00 0.00 H new ATOM 0 HG12 VAL A 21 13.817 2.520 9.966 1.00 0.00 H new ATOM 0 HG13 VAL A 21 13.611 4.242 10.365 1.00 0.00 H new ATOM 0 HG21 VAL A 21 10.584 4.044 10.929 1.00 0.00 H new ATOM 0 HG22 VAL A 21 11.319 5.331 9.944 1.00 0.00 H new ATOM 0 HG23 VAL A 21 10.014 4.327 9.267 1.00 0.00 H new ATOM 348 N ASP A 22 12.709 1.381 7.397 1.00 0.00 N ATOM 349 CA ASP A 22 13.436 0.228 6.883 1.00 0.00 C ATOM 350 C ASP A 22 12.619 -0.491 5.807 1.00 0.00 C ATOM 351 O ASP A 22 11.709 0.088 5.214 1.00 0.00 O ATOM 352 CB ASP A 22 13.770 -0.734 8.028 1.00 0.00 C ATOM 353 CG ASP A 22 14.292 -0.016 9.258 1.00 0.00 C ATOM 354 OD1 ASP A 22 15.200 0.828 9.111 1.00 0.00 O ATOM 355 OD2 ASP A 22 13.794 -0.300 10.368 1.00 0.00 O ATOM 0 H ASP A 22 11.772 1.166 7.739 1.00 0.00 H new ATOM 0 HA ASP A 22 14.364 0.577 6.431 1.00 0.00 H new ATOM 0 HB2 ASP A 22 12.878 -1.301 8.294 1.00 0.00 H new ATOM 0 HB3 ASP A 22 14.515 -1.453 7.688 1.00 0.00 H new ATOM 360 N ALA A 23 12.955 -1.752 5.559 1.00 0.00 N ATOM 361 CA ALA A 23 12.262 -2.553 4.551 1.00 0.00 C ATOM 362 C ALA A 23 11.010 -3.211 5.120 1.00 0.00 C ATOM 363 O ALA A 23 9.890 -2.818 4.795 1.00 0.00 O ATOM 364 CB ALA A 23 13.199 -3.604 3.978 1.00 0.00 C ATOM 0 H ALA A 23 13.705 -2.245 6.043 1.00 0.00 H new ATOM 0 HA ALA A 23 11.948 -1.882 3.751 1.00 0.00 H new ATOM 0 HB1 ALA A 23 12.670 -4.193 3.229 1.00 0.00 H new ATOM 0 HB2 ALA A 23 14.056 -3.114 3.516 1.00 0.00 H new ATOM 0 HB3 ALA A 23 13.544 -4.259 4.778 1.00 0.00 H new ATOM 370 N GLU A 24 11.201 -4.212 5.979 1.00 0.00 N ATOM 371 CA GLU A 24 10.074 -4.911 6.595 1.00 0.00 C ATOM 372 C GLU A 24 9.214 -3.930 7.381 1.00 0.00 C ATOM 373 O GLU A 24 8.039 -4.181 7.641 1.00 0.00 O ATOM 374 CB GLU A 24 10.556 -6.024 7.516 1.00 0.00 C ATOM 375 CG GLU A 24 11.543 -6.976 6.862 1.00 0.00 C ATOM 376 CD GLU A 24 10.921 -7.772 5.730 1.00 0.00 C ATOM 377 OE1 GLU A 24 10.630 -7.174 4.673 1.00 0.00 O ATOM 378 OE2 GLU A 24 10.725 -8.993 5.901 1.00 0.00 O ATOM 0 H GLU A 24 12.119 -4.555 6.263 1.00 0.00 H new ATOM 0 HA GLU A 24 9.479 -5.357 5.798 1.00 0.00 H new ATOM 0 HB2 GLU A 24 11.022 -5.579 8.395 1.00 0.00 H new ATOM 0 HB3 GLU A 24 9.694 -6.592 7.866 1.00 0.00 H new ATOM 0 HG2 GLU A 24 12.391 -6.408 6.479 1.00 0.00 H new ATOM 0 HG3 GLU A 24 11.932 -7.663 7.613 1.00 0.00 H new ATOM 385 N THR A 25 9.807 -2.793 7.710 1.00 0.00 N ATOM 386 CA THR A 25 9.113 -1.737 8.412 1.00 0.00 C ATOM 387 C THR A 25 8.145 -1.116 7.435 1.00 0.00 C ATOM 388 O THR A 25 7.015 -0.790 7.775 1.00 0.00 O ATOM 389 CB THR A 25 10.096 -0.690 8.939 1.00 0.00 C ATOM 390 OG1 THR A 25 11.125 -1.303 9.693 1.00 0.00 O ATOM 391 CG2 THR A 25 9.442 0.356 9.816 1.00 0.00 C ATOM 0 H THR A 25 10.782 -2.581 7.496 1.00 0.00 H new ATOM 0 HA THR A 25 8.585 -2.138 9.277 1.00 0.00 H new ATOM 0 HB THR A 25 10.497 -0.198 8.053 1.00 0.00 H new ATOM 0 HG1 THR A 25 11.329 -0.751 10.477 1.00 0.00 H new ATOM 0 HG21 THR A 25 10.194 1.068 10.156 1.00 0.00 H new ATOM 0 HG22 THR A 25 8.676 0.882 9.246 1.00 0.00 H new ATOM 0 HG23 THR A 25 8.984 -0.127 10.679 1.00 0.00 H new ATOM 399 N ALA A 26 8.582 -1.025 6.185 1.00 0.00 N ATOM 400 CA ALA A 26 7.730 -0.523 5.137 1.00 0.00 C ATOM 401 C ALA A 26 6.657 -1.561 4.880 1.00 0.00 C ATOM 402 O ALA A 26 5.573 -1.258 4.391 1.00 0.00 O ATOM 403 CB ALA A 26 8.530 -0.263 3.869 1.00 0.00 C ATOM 0 H ALA A 26 9.518 -1.293 5.882 1.00 0.00 H new ATOM 0 HA ALA A 26 7.282 0.423 5.439 1.00 0.00 H new ATOM 0 HB1 ALA A 26 7.867 0.115 3.091 1.00 0.00 H new ATOM 0 HB2 ALA A 26 9.307 0.474 4.074 1.00 0.00 H new ATOM 0 HB3 ALA A 26 8.991 -1.192 3.533 1.00 0.00 H new ATOM 409 N ARG A 27 6.982 -2.802 5.238 1.00 0.00 N ATOM 410 CA ARG A 27 6.063 -3.911 5.072 1.00 0.00 C ATOM 411 C ARG A 27 5.071 -3.959 6.219 1.00 0.00 C ATOM 412 O ARG A 27 3.892 -4.208 6.003 1.00 0.00 O ATOM 413 CB ARG A 27 6.831 -5.233 4.976 1.00 0.00 C ATOM 414 CG ARG A 27 7.715 -5.334 3.744 1.00 0.00 C ATOM 415 CD ARG A 27 6.954 -5.894 2.552 1.00 0.00 C ATOM 416 NE ARG A 27 7.680 -6.979 1.899 1.00 0.00 N ATOM 417 CZ ARG A 27 7.685 -8.237 2.336 1.00 0.00 C ATOM 418 NH1 ARG A 27 7.009 -8.570 3.429 1.00 0.00 N ATOM 419 NH2 ARG A 27 8.370 -9.163 1.682 1.00 0.00 N ATOM 0 H ARG A 27 7.881 -3.059 5.646 1.00 0.00 H new ATOM 0 HA ARG A 27 5.510 -3.762 4.144 1.00 0.00 H new ATOM 0 HB2 ARG A 27 7.448 -5.351 5.867 1.00 0.00 H new ATOM 0 HB3 ARG A 27 6.119 -6.058 4.971 1.00 0.00 H new ATOM 0 HG2 ARG A 27 8.107 -4.348 3.495 1.00 0.00 H new ATOM 0 HG3 ARG A 27 8.572 -5.972 3.962 1.00 0.00 H new ATOM 0 HD2 ARG A 27 5.980 -6.256 2.882 1.00 0.00 H new ATOM 0 HD3 ARG A 27 6.770 -5.096 1.832 1.00 0.00 H new ATOM 0 HE ARG A 27 8.215 -6.761 1.058 1.00 0.00 H new ATOM 0 HH11 ARG A 27 6.482 -7.861 3.939 1.00 0.00 H new ATOM 0 HH12 ARG A 27 7.016 -9.535 3.759 1.00 0.00 H new ATOM 0 HH21 ARG A 27 8.894 -8.913 0.843 1.00 0.00 H new ATOM 0 HH22 ARG A 27 8.374 -10.126 2.017 1.00 0.00 H new ATOM 433 N ASN A 28 5.552 -3.715 7.432 1.00 0.00 N ATOM 434 CA ASN A 28 4.692 -3.741 8.611 1.00 0.00 C ATOM 435 C ASN A 28 4.128 -2.358 8.936 1.00 0.00 C ATOM 436 O ASN A 28 2.938 -2.214 9.202 1.00 0.00 O ATOM 437 CB ASN A 28 5.465 -4.279 9.815 1.00 0.00 C ATOM 438 CG ASN A 28 4.594 -5.108 10.739 1.00 0.00 C ATOM 439 OD1 ASN A 28 4.096 -4.616 11.750 1.00 0.00 O ATOM 440 ND2 ASN A 28 4.406 -6.377 10.392 1.00 0.00 N ATOM 0 H ASN A 28 6.529 -3.497 7.626 1.00 0.00 H new ATOM 0 HA ASN A 28 3.853 -4.400 8.389 1.00 0.00 H new ATOM 0 HB2 ASN A 28 6.300 -4.887 9.465 1.00 0.00 H new ATOM 0 HB3 ASN A 28 5.890 -3.444 10.373 1.00 0.00 H new ATOM 0 HD21 ASN A 28 3.829 -6.985 10.974 1.00 0.00 H new ATOM 0 HD22 ASN A 28 4.839 -6.743 9.544 1.00 0.00 H new ATOM 447 N ALA A 29 4.990 -1.349 8.933 1.00 0.00 N ATOM 448 CA ALA A 29 4.577 0.018 9.245 1.00 0.00 C ATOM 449 C ALA A 29 3.678 0.613 8.166 1.00 0.00 C ATOM 450 O ALA A 29 2.615 1.159 8.466 1.00 0.00 O ATOM 451 CB ALA A 29 5.802 0.900 9.437 1.00 0.00 C ATOM 0 H ALA A 29 5.982 -1.450 8.718 1.00 0.00 H new ATOM 0 HA ALA A 29 3.998 -0.022 10.168 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.485 1.917 9.669 1.00 0.00 H new ATOM 0 HB2 ALA A 29 6.405 0.511 10.258 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.394 0.904 8.522 1.00 0.00 H new ATOM 457 N PHE A 30 4.114 0.526 6.915 1.00 0.00 N ATOM 458 CA PHE A 30 3.349 1.079 5.807 1.00 0.00 C ATOM 459 C PHE A 30 2.041 0.328 5.598 1.00 0.00 C ATOM 460 O PHE A 30 0.984 0.943 5.484 1.00 0.00 O ATOM 461 CB PHE A 30 4.184 1.052 4.525 1.00 0.00 C ATOM 462 CG PHE A 30 3.868 2.140 3.534 1.00 0.00 C ATOM 463 CD1 PHE A 30 3.187 3.293 3.902 1.00 0.00 C ATOM 464 CD2 PHE A 30 4.267 1.999 2.216 1.00 0.00 C ATOM 465 CE1 PHE A 30 2.916 4.278 2.970 1.00 0.00 C ATOM 466 CE2 PHE A 30 3.999 2.978 1.284 1.00 0.00 C ATOM 467 CZ PHE A 30 3.322 4.119 1.661 1.00 0.00 C ATOM 0 H PHE A 30 4.990 0.079 6.644 1.00 0.00 H new ATOM 0 HA PHE A 30 3.103 2.112 6.055 1.00 0.00 H new ATOM 0 HB2 PHE A 30 5.238 1.122 4.795 1.00 0.00 H new ATOM 0 HB3 PHE A 30 4.043 0.087 4.039 1.00 0.00 H new ATOM 0 HD1 PHE A 30 2.866 3.422 4.925 1.00 0.00 H new ATOM 0 HD2 PHE A 30 4.797 1.108 1.913 1.00 0.00 H new ATOM 0 HE1 PHE A 30 2.387 5.171 3.267 1.00 0.00 H new ATOM 0 HE2 PHE A 30 4.319 2.852 0.260 1.00 0.00 H new ATOM 0 HZ PHE A 30 3.110 4.887 0.932 1.00 0.00 H new ATOM 477 N ILE A 31 2.108 -1.001 5.533 1.00 0.00 N ATOM 478 CA ILE A 31 0.925 -1.805 5.322 1.00 0.00 C ATOM 479 C ILE A 31 -0.233 -1.394 6.228 1.00 0.00 C ATOM 480 O ILE A 31 -1.390 -1.443 5.818 1.00 0.00 O ATOM 481 CB ILE A 31 1.253 -3.283 5.523 1.00 0.00 C ATOM 482 CG1 ILE A 31 0.154 -4.155 4.959 1.00 0.00 C ATOM 483 CG2 ILE A 31 1.512 -3.607 6.975 1.00 0.00 C ATOM 484 CD1 ILE A 31 0.705 -5.309 4.169 1.00 0.00 C ATOM 0 H ILE A 31 2.972 -1.535 5.624 1.00 0.00 H new ATOM 0 HA ILE A 31 0.601 -1.637 4.295 1.00 0.00 H new ATOM 0 HB ILE A 31 2.173 -3.494 4.977 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -0.463 -4.534 5.774 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -0.495 -3.555 4.321 1.00 0.00 H new ATOM 0 HG21 ILE A 31 1.742 -4.668 7.076 1.00 0.00 H new ATOM 0 HG22 ILE A 31 2.355 -3.017 7.335 1.00 0.00 H new ATOM 0 HG23 ILE A 31 0.626 -3.370 7.564 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -0.117 -5.910 3.782 1.00 0.00 H new ATOM 0 HD12 ILE A 31 1.300 -4.930 3.338 1.00 0.00 H new ATOM 0 HD13 ILE A 31 1.332 -5.925 4.814 1.00 0.00 H new ATOM 496 N GLN A 32 0.079 -0.980 7.449 1.00 0.00 N ATOM 497 CA GLN A 32 -0.958 -0.559 8.388 1.00 0.00 C ATOM 498 C GLN A 32 -1.675 0.680 7.872 1.00 0.00 C ATOM 499 O GLN A 32 -2.904 0.728 7.826 1.00 0.00 O ATOM 500 CB GLN A 32 -0.362 -0.267 9.766 1.00 0.00 C ATOM 501 CG GLN A 32 0.662 -1.293 10.216 1.00 0.00 C ATOM 502 CD GLN A 32 0.314 -1.918 11.554 1.00 0.00 C ATOM 503 OE1 GLN A 32 -0.760 -2.497 11.721 1.00 0.00 O ATOM 504 NE2 GLN A 32 1.225 -1.804 12.514 1.00 0.00 N ATOM 0 H GLN A 32 1.031 -0.926 7.812 1.00 0.00 H new ATOM 0 HA GLN A 32 -1.674 -1.376 8.480 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.106 0.717 9.749 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.167 -0.224 10.499 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.740 -2.077 9.463 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.641 -0.818 10.285 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.101 -1.315 12.330 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.048 -2.205 13.435 1.00 0.00 H new ATOM 513 N SER A 33 -0.896 1.679 7.481 1.00 0.00 N ATOM 514 CA SER A 33 -1.448 2.922 6.963 1.00 0.00 C ATOM 515 C SER A 33 -1.964 2.725 5.549 1.00 0.00 C ATOM 516 O SER A 33 -3.030 3.226 5.190 1.00 0.00 O ATOM 517 CB SER A 33 -0.398 4.032 6.994 1.00 0.00 C ATOM 518 OG SER A 33 -0.780 5.120 6.172 1.00 0.00 O ATOM 0 H SER A 33 0.123 1.652 7.513 1.00 0.00 H new ATOM 0 HA SER A 33 -2.282 3.218 7.600 1.00 0.00 H new ATOM 0 HB2 SER A 33 -0.260 4.377 8.019 1.00 0.00 H new ATOM 0 HB3 SER A 33 0.561 3.638 6.658 1.00 0.00 H new ATOM 0 HG SER A 33 -0.092 5.817 6.211 1.00 0.00 H new ATOM 524 N LEU A 34 -1.213 1.980 4.751 1.00 0.00 N ATOM 525 CA LEU A 34 -1.616 1.706 3.385 1.00 0.00 C ATOM 526 C LEU A 34 -2.937 0.964 3.400 1.00 0.00 C ATOM 527 O LEU A 34 -3.832 1.232 2.598 1.00 0.00 O ATOM 528 CB LEU A 34 -0.514 0.915 2.657 1.00 0.00 C ATOM 529 CG LEU A 34 -0.950 -0.153 1.640 1.00 0.00 C ATOM 530 CD1 LEU A 34 -1.435 -1.410 2.336 1.00 0.00 C ATOM 531 CD2 LEU A 34 -2.014 0.374 0.717 1.00 0.00 C ATOM 0 H LEU A 34 -0.326 1.558 5.026 1.00 0.00 H new ATOM 0 HA LEU A 34 -1.755 2.638 2.837 1.00 0.00 H new ATOM 0 HB2 LEU A 34 0.125 1.630 2.138 1.00 0.00 H new ATOM 0 HB3 LEU A 34 0.102 0.427 3.412 1.00 0.00 H new ATOM 0 HG LEU A 34 -0.074 -0.407 1.043 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -1.736 -2.146 1.590 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -0.631 -1.821 2.947 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -2.287 -1.168 2.972 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -2.301 -0.405 0.010 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -2.885 0.674 1.300 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -1.628 1.235 0.171 1.00 0.00 H new ATOM 543 N LYS A 35 -3.071 0.062 4.358 1.00 0.00 N ATOM 544 CA LYS A 35 -4.301 -0.687 4.519 1.00 0.00 C ATOM 545 C LYS A 35 -5.313 0.181 5.235 1.00 0.00 C ATOM 546 O LYS A 35 -6.518 0.059 5.025 1.00 0.00 O ATOM 547 CB LYS A 35 -4.051 -1.970 5.293 1.00 0.00 C ATOM 548 CG LYS A 35 -3.356 -3.035 4.461 1.00 0.00 C ATOM 549 CD LYS A 35 -4.013 -4.395 4.629 1.00 0.00 C ATOM 550 CE LYS A 35 -2.983 -5.514 4.626 1.00 0.00 C ATOM 551 NZ LYS A 35 -2.507 -5.835 6.001 1.00 0.00 N ATOM 0 H LYS A 35 -2.343 -0.168 5.034 1.00 0.00 H new ATOM 0 HA LYS A 35 -4.689 -0.964 3.539 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -3.443 -1.747 6.170 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -5.002 -2.361 5.655 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -3.378 -2.748 3.410 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -2.308 -3.098 4.753 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -4.573 -4.417 5.564 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -4.730 -4.556 3.824 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -3.417 -6.406 4.175 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -2.134 -5.224 4.006 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -1.605 -6.349 5.945 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -2.370 -4.954 6.536 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -3.213 -6.427 6.484 1.00 0.00 H new ATOM 565 N ASP A 36 -4.811 1.088 6.065 1.00 0.00 N ATOM 566 CA ASP A 36 -5.686 2.005 6.778 1.00 0.00 C ATOM 567 C ASP A 36 -6.548 2.759 5.770 1.00 0.00 C ATOM 568 O ASP A 36 -7.667 3.172 6.075 1.00 0.00 O ATOM 569 CB ASP A 36 -4.873 2.989 7.621 1.00 0.00 C ATOM 570 CG ASP A 36 -5.755 3.898 8.455 1.00 0.00 C ATOM 571 OD1 ASP A 36 -6.639 3.376 9.167 1.00 0.00 O ATOM 572 OD2 ASP A 36 -5.562 5.131 8.397 1.00 0.00 O ATOM 0 H ASP A 36 -3.816 1.206 6.258 1.00 0.00 H new ATOM 0 HA ASP A 36 -6.325 1.435 7.453 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -4.203 2.434 8.278 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -4.247 3.595 6.966 1.00 0.00 H new ATOM 577 N ASP A 37 -6.015 2.917 4.555 1.00 0.00 N ATOM 578 CA ASP A 37 -6.731 3.602 3.486 1.00 0.00 C ATOM 579 C ASP A 37 -7.501 2.603 2.619 1.00 0.00 C ATOM 580 O ASP A 37 -8.688 2.786 2.350 1.00 0.00 O ATOM 581 CB ASP A 37 -5.757 4.403 2.622 1.00 0.00 C ATOM 582 CG ASP A 37 -5.733 5.873 2.991 1.00 0.00 C ATOM 583 OD1 ASP A 37 -6.565 6.635 2.454 1.00 0.00 O ATOM 584 OD2 ASP A 37 -4.881 6.264 3.817 1.00 0.00 O ATOM 0 H ASP A 37 -5.090 2.578 4.292 1.00 0.00 H new ATOM 0 HA ASP A 37 -7.446 4.287 3.942 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -4.755 3.988 2.729 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -6.035 4.299 1.573 1.00 0.00 H new ATOM 589 N GLY A 38 -6.810 1.549 2.187 1.00 0.00 N ATOM 590 CA GLY A 38 -7.439 0.536 1.354 1.00 0.00 C ATOM 591 C GLY A 38 -7.109 -0.875 1.806 1.00 0.00 C ATOM 592 O GLY A 38 -6.634 -1.694 1.019 1.00 0.00 O ATOM 0 H GLY A 38 -5.827 1.379 2.399 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -8.520 0.676 1.371 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -7.117 0.668 0.321 1.00 0.00 H new ATOM 596 N VAL A 39 -7.356 -1.150 3.081 1.00 0.00 N ATOM 597 CA VAL A 39 -7.081 -2.465 3.664 1.00 0.00 C ATOM 598 C VAL A 39 -7.697 -3.593 2.838 1.00 0.00 C ATOM 599 O VAL A 39 -7.077 -4.639 2.645 1.00 0.00 O ATOM 600 CB VAL A 39 -7.611 -2.563 5.116 1.00 0.00 C ATOM 601 CG1 VAL A 39 -8.920 -1.800 5.279 1.00 0.00 C ATOM 602 CG2 VAL A 39 -7.791 -4.018 5.523 1.00 0.00 C ATOM 0 H VAL A 39 -7.749 -0.477 3.738 1.00 0.00 H new ATOM 0 HA VAL A 39 -5.997 -2.577 3.665 1.00 0.00 H new ATOM 0 HB VAL A 39 -6.871 -2.106 5.772 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -9.266 -1.888 6.309 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -8.761 -0.749 5.038 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -9.670 -2.217 4.607 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -8.164 -4.066 6.546 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -8.505 -4.497 4.853 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -6.833 -4.534 5.461 1.00 0.00 H new ATOM 612 N GLN A 40 -8.930 -3.378 2.392 1.00 0.00 N ATOM 613 CA GLN A 40 -9.688 -4.366 1.607 1.00 0.00 C ATOM 614 C GLN A 40 -8.792 -5.231 0.726 1.00 0.00 C ATOM 615 O GLN A 40 -9.113 -6.385 0.443 1.00 0.00 O ATOM 616 CB GLN A 40 -10.721 -3.663 0.721 1.00 0.00 C ATOM 617 CG GLN A 40 -11.320 -2.412 1.340 1.00 0.00 C ATOM 618 CD GLN A 40 -12.532 -1.907 0.580 1.00 0.00 C ATOM 619 OE1 GLN A 40 -13.667 -2.205 0.943 1.00 0.00 O ATOM 620 NE2 GLN A 40 -12.289 -1.142 -0.477 1.00 0.00 N ATOM 0 H GLN A 40 -9.441 -2.512 2.562 1.00 0.00 H new ATOM 0 HA GLN A 40 -10.183 -5.017 2.327 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -10.251 -3.398 -0.226 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -11.525 -4.363 0.493 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -11.604 -2.622 2.371 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -10.563 -1.628 1.371 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -11.328 -0.923 -0.738 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -13.064 -0.773 -1.028 1.00 0.00 H new ATOM 629 N GLY A 41 -7.680 -4.666 0.284 1.00 0.00 N ATOM 630 CA GLY A 41 -6.767 -5.402 -0.572 1.00 0.00 C ATOM 631 C GLY A 41 -5.482 -5.806 0.121 1.00 0.00 C ATOM 632 O GLY A 41 -5.112 -5.242 1.151 1.00 0.00 O ATOM 0 H GLY A 41 -7.391 -3.712 0.501 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -7.269 -6.297 -0.940 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -6.525 -4.791 -1.442 1.00 0.00 H new ATOM 636 N VAL A 42 -4.791 -6.773 -0.471 1.00 0.00 N ATOM 637 CA VAL A 42 -3.518 -7.256 0.056 1.00 0.00 C ATOM 638 C VAL A 42 -2.418 -6.963 -0.951 1.00 0.00 C ATOM 639 O VAL A 42 -2.620 -7.149 -2.152 1.00 0.00 O ATOM 640 CB VAL A 42 -3.560 -8.767 0.359 1.00 0.00 C ATOM 641 CG1 VAL A 42 -3.737 -9.569 -0.921 1.00 0.00 C ATOM 642 CG2 VAL A 42 -2.301 -9.198 1.098 1.00 0.00 C ATOM 0 H VAL A 42 -5.094 -7.243 -1.324 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.319 -6.738 0.994 1.00 0.00 H new ATOM 0 HB VAL A 42 -4.418 -8.964 1.002 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -3.764 -10.632 -0.683 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -4.671 -9.281 -1.404 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -2.903 -9.369 -1.594 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -2.348 -10.267 1.304 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -1.427 -8.985 0.483 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -2.225 -8.651 2.038 1.00 0.00 H new ATOM 652 N TRP A 43 -1.273 -6.463 -0.497 1.00 0.00 N ATOM 653 CA TRP A 43 -0.215 -6.119 -1.439 1.00 0.00 C ATOM 654 C TRP A 43 0.854 -7.182 -1.628 1.00 0.00 C ATOM 655 O TRP A 43 1.088 -8.041 -0.778 1.00 0.00 O ATOM 656 CB TRP A 43 0.443 -4.783 -1.080 1.00 0.00 C ATOM 657 CG TRP A 43 1.364 -4.792 0.116 1.00 0.00 C ATOM 658 CD1 TRP A 43 2.081 -5.836 0.643 1.00 0.00 C ATOM 659 CD2 TRP A 43 1.684 -3.656 0.916 1.00 0.00 C ATOM 660 NE1 TRP A 43 2.819 -5.402 1.719 1.00 0.00 N ATOM 661 CE2 TRP A 43 2.590 -4.066 1.902 1.00 0.00 C ATOM 662 CE3 TRP A 43 1.284 -2.328 0.883 1.00 0.00 C ATOM 663 CZ2 TRP A 43 3.103 -3.185 2.847 1.00 0.00 C ATOM 664 CZ3 TRP A 43 1.791 -1.452 1.820 1.00 0.00 C ATOM 665 CH2 TRP A 43 2.692 -1.878 2.787 1.00 0.00 C ATOM 0 H TRP A 43 -1.058 -6.291 0.485 1.00 0.00 H new ATOM 0 HA TRP A 43 -0.731 -6.039 -2.396 1.00 0.00 H new ATOM 0 HB2 TRP A 43 1.009 -4.437 -1.945 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -0.344 -4.051 -0.900 1.00 0.00 H new ATOM 0 HD1 TRP A 43 2.068 -6.849 0.268 1.00 0.00 H new ATOM 0 HE1 TRP A 43 3.436 -5.982 2.288 1.00 0.00 H new ATOM 0 HE3 TRP A 43 0.585 -1.985 0.134 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 3.800 -3.518 3.602 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 1.482 -0.417 1.801 1.00 0.00 H new ATOM 0 HH2 TRP A 43 3.076 -1.168 3.504 1.00 0.00 H new ATOM 676 N THR A 44 1.519 -7.055 -2.770 1.00 0.00 N ATOM 677 CA THR A 44 2.617 -7.903 -3.167 1.00 0.00 C ATOM 678 C THR A 44 3.743 -6.980 -3.607 1.00 0.00 C ATOM 679 O THR A 44 3.734 -6.464 -4.725 1.00 0.00 O ATOM 680 CB THR A 44 2.201 -8.815 -4.306 1.00 0.00 C ATOM 681 OG1 THR A 44 1.300 -9.812 -3.860 1.00 0.00 O ATOM 682 CG2 THR A 44 3.365 -9.503 -4.971 1.00 0.00 C ATOM 0 H THR A 44 1.297 -6.337 -3.459 1.00 0.00 H new ATOM 0 HA THR A 44 2.935 -8.542 -2.343 1.00 0.00 H new ATOM 0 HB THR A 44 1.722 -8.161 -5.035 1.00 0.00 H new ATOM 0 HG1 THR A 44 1.047 -10.385 -4.614 1.00 0.00 H new ATOM 0 HG21 THR A 44 2.999 -10.140 -5.776 1.00 0.00 H new ATOM 0 HG22 THR A 44 4.044 -8.755 -5.380 1.00 0.00 H new ATOM 0 HG23 THR A 44 3.894 -10.112 -4.238 1.00 0.00 H new ATOM 690 N TYR A 45 4.666 -6.725 -2.708 1.00 0.00 N ATOM 691 CA TYR A 45 5.762 -5.803 -2.986 1.00 0.00 C ATOM 692 C TYR A 45 7.012 -6.502 -3.503 1.00 0.00 C ATOM 693 O TYR A 45 7.322 -7.631 -3.123 1.00 0.00 O ATOM 694 CB TYR A 45 6.073 -4.971 -1.735 1.00 0.00 C ATOM 695 CG TYR A 45 7.536 -4.684 -1.472 1.00 0.00 C ATOM 696 CD1 TYR A 45 8.438 -5.698 -1.163 1.00 0.00 C ATOM 697 CD2 TYR A 45 8.004 -3.378 -1.521 1.00 0.00 C ATOM 698 CE1 TYR A 45 9.766 -5.414 -0.915 1.00 0.00 C ATOM 699 CE2 TYR A 45 9.331 -3.091 -1.275 1.00 0.00 C ATOM 700 CZ TYR A 45 10.208 -4.112 -0.973 1.00 0.00 C ATOM 701 OH TYR A 45 11.532 -3.827 -0.727 1.00 0.00 O ATOM 0 H TYR A 45 4.686 -7.139 -1.776 1.00 0.00 H new ATOM 0 HA TYR A 45 5.434 -5.142 -3.788 1.00 0.00 H new ATOM 0 HB2 TYR A 45 5.546 -4.020 -1.816 1.00 0.00 H new ATOM 0 HB3 TYR A 45 5.664 -5.489 -0.868 1.00 0.00 H new ATOM 0 HD1 TYR A 45 8.094 -6.721 -1.117 1.00 0.00 H new ATOM 0 HD2 TYR A 45 7.320 -2.576 -1.755 1.00 0.00 H new ATOM 0 HE1 TYR A 45 10.455 -6.210 -0.676 1.00 0.00 H new ATOM 0 HE2 TYR A 45 9.682 -2.071 -1.319 1.00 0.00 H new ATOM 0 HH TYR A 45 12.036 -4.663 -0.641 1.00 0.00 H new ATOM 711 N ASP A 46 7.732 -5.789 -4.361 1.00 0.00 N ATOM 712 CA ASP A 46 8.968 -6.281 -4.938 1.00 0.00 C ATOM 713 C ASP A 46 10.156 -5.590 -4.284 1.00 0.00 C ATOM 714 O ASP A 46 10.010 -4.525 -3.679 1.00 0.00 O ATOM 715 CB ASP A 46 8.980 -6.018 -6.438 1.00 0.00 C ATOM 716 CG ASP A 46 9.360 -7.252 -7.234 1.00 0.00 C ATOM 717 OD1 ASP A 46 10.567 -7.566 -7.302 1.00 0.00 O ATOM 718 OD2 ASP A 46 8.453 -7.907 -7.796 1.00 0.00 O ATOM 0 H ASP A 46 7.472 -4.854 -4.674 1.00 0.00 H new ATOM 0 HA ASP A 46 9.039 -7.355 -4.763 1.00 0.00 H new ATOM 0 HB2 ASP A 46 7.995 -5.674 -6.753 1.00 0.00 H new ATOM 0 HB3 ASP A 46 9.683 -5.215 -6.659 1.00 0.00 H new ATOM 723 N ASP A 47 11.329 -6.186 -4.427 1.00 0.00 N ATOM 724 CA ASP A 47 12.545 -5.622 -3.871 1.00 0.00 C ATOM 725 C ASP A 47 13.250 -4.825 -4.948 1.00 0.00 C ATOM 726 O ASP A 47 13.860 -3.786 -4.692 1.00 0.00 O ATOM 727 CB ASP A 47 13.450 -6.742 -3.370 1.00 0.00 C ATOM 728 CG ASP A 47 13.768 -6.618 -1.893 1.00 0.00 C ATOM 729 OD1 ASP A 47 12.941 -6.042 -1.154 1.00 0.00 O ATOM 730 OD2 ASP A 47 14.845 -7.093 -1.475 1.00 0.00 O ATOM 0 H ASP A 47 11.463 -7.065 -4.927 1.00 0.00 H new ATOM 0 HA ASP A 47 12.303 -4.969 -3.033 1.00 0.00 H new ATOM 0 HB2 ASP A 47 12.969 -7.703 -3.555 1.00 0.00 H new ATOM 0 HB3 ASP A 47 14.379 -6.736 -3.940 1.00 0.00 H new ATOM 735 N ALA A 48 13.132 -5.328 -6.155 1.00 0.00 N ATOM 736 CA ALA A 48 13.717 -4.706 -7.325 1.00 0.00 C ATOM 737 C ALA A 48 13.143 -3.311 -7.525 1.00 0.00 C ATOM 738 O ALA A 48 13.839 -2.393 -7.957 1.00 0.00 O ATOM 739 CB ALA A 48 13.427 -5.570 -8.532 1.00 0.00 C ATOM 0 H ALA A 48 12.623 -6.189 -6.356 1.00 0.00 H new ATOM 0 HA ALA A 48 14.795 -4.613 -7.190 1.00 0.00 H new ATOM 0 HB1 ALA A 48 13.862 -5.112 -9.420 1.00 0.00 H new ATOM 0 HB2 ALA A 48 13.860 -6.559 -8.384 1.00 0.00 H new ATOM 0 HB3 ALA A 48 12.349 -5.662 -8.663 1.00 0.00 H new ATOM 745 N THR A 49 11.860 -3.185 -7.228 1.00 0.00 N ATOM 746 CA THR A 49 11.157 -1.921 -7.378 1.00 0.00 C ATOM 747 C THR A 49 11.021 -1.200 -6.041 1.00 0.00 C ATOM 748 O THR A 49 11.108 0.026 -5.975 1.00 0.00 O ATOM 749 CB THR A 49 9.774 -2.167 -7.985 1.00 0.00 C ATOM 750 OG1 THR A 49 8.888 -2.698 -7.013 1.00 0.00 O ATOM 751 CG2 THR A 49 9.804 -3.123 -9.152 1.00 0.00 C ATOM 0 H THR A 49 11.281 -3.948 -6.879 1.00 0.00 H new ATOM 0 HA THR A 49 11.739 -1.284 -8.044 1.00 0.00 H new ATOM 0 HB THR A 49 9.431 -1.195 -8.339 1.00 0.00 H new ATOM 0 HG1 THR A 49 8.287 -1.991 -6.697 1.00 0.00 H new ATOM 0 HG21 THR A 49 8.794 -3.257 -9.539 1.00 0.00 H new ATOM 0 HG22 THR A 49 10.443 -2.719 -9.937 1.00 0.00 H new ATOM 0 HG23 THR A 49 10.197 -4.085 -8.824 1.00 0.00 H new ATOM 759 N LYS A 50 10.800 -1.971 -4.975 1.00 0.00 N ATOM 760 CA LYS A 50 10.642 -1.416 -3.632 1.00 0.00 C ATOM 761 C LYS A 50 9.249 -0.829 -3.470 1.00 0.00 C ATOM 762 O LYS A 50 9.053 0.212 -2.836 1.00 0.00 O ATOM 763 CB LYS A 50 11.687 -0.339 -3.358 1.00 0.00 C ATOM 764 CG LYS A 50 13.088 -0.720 -3.812 1.00 0.00 C ATOM 765 CD LYS A 50 13.804 0.456 -4.457 1.00 0.00 C ATOM 766 CE LYS A 50 15.311 0.325 -4.322 1.00 0.00 C ATOM 767 NZ LYS A 50 15.918 -0.349 -5.503 1.00 0.00 N ATOM 0 H LYS A 50 10.726 -2.987 -5.018 1.00 0.00 H new ATOM 0 HA LYS A 50 10.782 -2.224 -2.914 1.00 0.00 H new ATOM 0 HB2 LYS A 50 11.389 0.581 -3.861 1.00 0.00 H new ATOM 0 HB3 LYS A 50 11.706 -0.126 -2.289 1.00 0.00 H new ATOM 0 HG2 LYS A 50 13.665 -1.074 -2.958 1.00 0.00 H new ATOM 0 HG3 LYS A 50 13.030 -1.545 -4.522 1.00 0.00 H new ATOM 0 HD2 LYS A 50 13.535 0.515 -5.512 1.00 0.00 H new ATOM 0 HD3 LYS A 50 13.474 1.385 -3.992 1.00 0.00 H new ATOM 0 HE2 LYS A 50 15.752 1.315 -4.202 1.00 0.00 H new ATOM 0 HE3 LYS A 50 15.547 -0.240 -3.420 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 16.947 -0.419 -5.372 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 15.516 -1.303 -5.603 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 15.715 0.204 -6.360 1.00 0.00 H new ATOM 781 N THR A 51 8.286 -1.501 -4.074 1.00 0.00 N ATOM 782 CA THR A 51 6.906 -1.056 -4.032 1.00 0.00 C ATOM 783 C THR A 51 5.953 -2.221 -3.806 1.00 0.00 C ATOM 784 O THR A 51 6.216 -3.339 -4.239 1.00 0.00 O ATOM 785 CB THR A 51 6.559 -0.345 -5.338 1.00 0.00 C ATOM 786 OG1 THR A 51 7.493 -0.668 -6.352 1.00 0.00 O ATOM 787 CG2 THR A 51 6.538 1.157 -5.201 1.00 0.00 C ATOM 0 H THR A 51 8.436 -2.361 -4.602 1.00 0.00 H new ATOM 0 HA THR A 51 6.795 -0.366 -3.195 1.00 0.00 H new ATOM 0 HB THR A 51 5.559 -0.691 -5.601 1.00 0.00 H new ATOM 0 HG1 THR A 51 7.251 -0.203 -7.180 1.00 0.00 H new ATOM 0 HG21 THR A 51 6.286 1.606 -6.161 1.00 0.00 H new ATOM 0 HG22 THR A 51 5.793 1.444 -4.459 1.00 0.00 H new ATOM 0 HG23 THR A 51 7.520 1.507 -4.884 1.00 0.00 H new ATOM 795 N PHE A 52 4.832 -1.939 -3.150 1.00 0.00 N ATOM 796 CA PHE A 52 3.822 -2.954 -2.891 1.00 0.00 C ATOM 797 C PHE A 52 2.517 -2.569 -3.570 1.00 0.00 C ATOM 798 O PHE A 52 2.235 -1.391 -3.760 1.00 0.00 O ATOM 799 CB PHE A 52 3.591 -3.164 -1.380 1.00 0.00 C ATOM 800 CG PHE A 52 4.567 -2.452 -0.474 1.00 0.00 C ATOM 801 CD1 PHE A 52 4.697 -1.073 -0.502 1.00 0.00 C ATOM 802 CD2 PHE A 52 5.367 -3.174 0.403 1.00 0.00 C ATOM 803 CE1 PHE A 52 5.601 -0.434 0.321 1.00 0.00 C ATOM 804 CE2 PHE A 52 6.272 -2.540 1.223 1.00 0.00 C ATOM 805 CZ PHE A 52 6.389 -1.170 1.183 1.00 0.00 C ATOM 0 H PHE A 52 4.602 -1.014 -2.788 1.00 0.00 H new ATOM 0 HA PHE A 52 4.185 -3.896 -3.301 1.00 0.00 H new ATOM 0 HB2 PHE A 52 2.583 -2.832 -1.134 1.00 0.00 H new ATOM 0 HB3 PHE A 52 3.635 -4.232 -1.167 1.00 0.00 H new ATOM 0 HD1 PHE A 52 4.084 -0.492 -1.175 1.00 0.00 H new ATOM 0 HD2 PHE A 52 5.277 -4.250 0.442 1.00 0.00 H new ATOM 0 HE1 PHE A 52 5.692 0.642 0.291 1.00 0.00 H new ATOM 0 HE2 PHE A 52 6.889 -3.117 1.896 1.00 0.00 H new ATOM 0 HZ PHE A 52 7.098 -0.670 1.826 1.00 0.00 H new ATOM 815 N THR A 53 1.728 -3.565 -3.949 1.00 0.00 N ATOM 816 CA THR A 53 0.463 -3.312 -4.609 1.00 0.00 C ATOM 817 C THR A 53 -0.673 -3.993 -3.848 1.00 0.00 C ATOM 818 O THR A 53 -0.869 -5.199 -3.977 1.00 0.00 O ATOM 819 CB THR A 53 0.530 -3.815 -6.055 1.00 0.00 C ATOM 820 OG1 THR A 53 1.274 -2.925 -6.865 1.00 0.00 O ATOM 821 CG2 THR A 53 -0.824 -3.995 -6.696 1.00 0.00 C ATOM 0 H THR A 53 1.944 -4.552 -3.809 1.00 0.00 H new ATOM 0 HA THR A 53 0.267 -2.240 -4.620 1.00 0.00 H new ATOM 0 HB THR A 53 1.013 -4.790 -5.992 1.00 0.00 H new ATOM 0 HG1 THR A 53 1.305 -3.266 -7.783 1.00 0.00 H new ATOM 0 HG21 THR A 53 -0.698 -4.353 -7.718 1.00 0.00 H new ATOM 0 HG22 THR A 53 -1.403 -4.722 -6.126 1.00 0.00 H new ATOM 0 HG23 THR A 53 -1.351 -3.041 -6.708 1.00 0.00 H new ATOM 829 N VAL A 54 -1.420 -3.220 -3.056 1.00 0.00 N ATOM 830 CA VAL A 54 -2.523 -3.777 -2.277 1.00 0.00 C ATOM 831 C VAL A 54 -3.722 -4.059 -3.171 1.00 0.00 C ATOM 832 O VAL A 54 -4.533 -3.183 -3.458 1.00 0.00 O ATOM 833 CB VAL A 54 -2.919 -2.849 -1.094 1.00 0.00 C ATOM 834 CG1 VAL A 54 -4.419 -2.848 -0.831 1.00 0.00 C ATOM 835 CG2 VAL A 54 -2.180 -3.264 0.165 1.00 0.00 C ATOM 0 H VAL A 54 -1.282 -2.216 -2.939 1.00 0.00 H new ATOM 0 HA VAL A 54 -2.181 -4.720 -1.849 1.00 0.00 H new ATOM 0 HB VAL A 54 -2.635 -1.835 -1.375 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -4.641 -2.184 0.005 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -4.944 -2.500 -1.721 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -4.747 -3.859 -0.588 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -2.465 -2.607 0.987 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -2.438 -4.293 0.416 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -1.106 -3.190 -0.003 1.00 0.00 H new ATOM 845 N GLN A 55 -3.818 -5.298 -3.613 1.00 0.00 N ATOM 846 CA GLN A 55 -4.903 -5.715 -4.486 1.00 0.00 C ATOM 847 C GLN A 55 -5.959 -6.502 -3.719 1.00 0.00 C ATOM 848 O GLN A 55 -5.653 -7.495 -3.059 1.00 0.00 O ATOM 849 CB GLN A 55 -4.357 -6.566 -5.630 1.00 0.00 C ATOM 850 CG GLN A 55 -3.631 -5.780 -6.708 1.00 0.00 C ATOM 851 CD GLN A 55 -2.383 -6.487 -7.199 1.00 0.00 C ATOM 852 OE1 GLN A 55 -1.530 -6.897 -6.269 1.00 0.00 O flip ATOM 853 NE2 GLN A 55 -2.188 -6.662 -8.402 1.00 0.00 N flip ATOM 0 H GLN A 55 -3.155 -6.038 -3.382 1.00 0.00 H new ATOM 0 HA GLN A 55 -5.372 -4.818 -4.890 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -3.675 -7.310 -5.219 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -5.183 -7.109 -6.088 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -4.305 -5.613 -7.548 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -3.360 -4.799 -6.318 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -2.871 -6.330 -9.083 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -1.343 -7.139 -8.718 1.00 0.00 H new ATOM 862 N ALA A 56 -7.202 -6.053 -3.819 1.00 0.00 N ATOM 863 CA ALA A 56 -8.314 -6.713 -3.146 1.00 0.00 C ATOM 864 C ALA A 56 -9.105 -7.581 -4.119 1.00 0.00 C ATOM 865 O ALA A 56 -9.021 -7.329 -5.339 1.00 0.00 O ATOM 866 CB ALA A 56 -9.225 -5.682 -2.499 1.00 0.00 C ATOM 867 OXT ALA A 56 -9.802 -8.507 -3.653 1.00 0.00 O ATOM 0 H ALA A 56 -7.467 -5.231 -4.362 1.00 0.00 H new ATOM 0 HA ALA A 56 -7.905 -7.360 -2.370 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -10.051 -6.189 -2.000 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -8.659 -5.104 -1.768 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -9.619 -5.013 -3.264 1.00 0.00 H new TER 873 ALA A 56